============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 2 0.840 -61.524 93.510 29.510 -99.200 -91.000 HIS 11 0.900 -60.436 106.261 27.439 -99.200 -91.000 PHE 21 1.000 -58.583 98.144 10.985 -99.200 -91.000 HIS 37 0.900 -41.660 84.830 6.502 -99.200 -91.000 PHE 39 1.000 -45.650 97.199 6.716 -99.200 -91.000 TYR 68 0.840 -48.450 105.775 25.983 -99.200 -91.000 TYR 71 0.840 -49.831 102.903 22.525 -99.200 -91.000 TYR 96 0.840 -40.474 108.644 13.833 -99.200 -91.000 PHE 103 1.000 -36.636 113.093 26.112 -99.200 -91.000 TRP 112 1.040 -37.255 115.213 11.951 -99.200 -91.000 TRP6 112 1.020 -36.066 113.656 10.624 -99.200 -91.000 PHE 116 1.000 -42.227 109.931 9.524 -99.200 -91.000 PHE 125 1.000 -35.828 103.262 20.623 -99.200 -91.000 TRP 150 1.040 -24.698 115.892 14.800 -99.200 -91.000 TRP6 150 1.020 -23.381 116.003 16.758 -99.200 -91.000 TRP 158 1.040 -31.081 91.873 17.303 -99.200 -91.000 TRP6 158 1.020 -31.343 89.685 16.438 -99.200 -91.000 TRP 163 1.040 -35.454 95.297 4.953 -99.200 -91.000 TRP6 163 1.020 -34.939 94.776 2.704 -99.200 -91.000 PHE 171 1.000 -31.709 106.257 21.335 -99.200 -91.000 PHE 186 1.000 -26.605 112.027 16.843 -99.200 -91.000 PHE 216 1.000 -26.959 104.441 10.792 -99.200 -91.000 PHE 234 1.000 -28.590 104.175 29.772 -99.200 -91.000 TYR 266 0.840 -60.812 72.057 19.488 -99.200 -91.000 HIS 271 0.900 -69.702 67.077 22.327 -99.200 -91.000 PHE 273 1.000 -62.357 59.819 27.720 -99.200 -91.000 PHE 285 1.000 -59.569 72.928 39.512 -99.200 -91.000 TRP 302 1.040 -56.414 98.572 31.010 -99.200 -91.000 TRP6 302 1.020 -58.766 98.605 31.272 -99.200 -91.000 PHE 314 1.000 -44.331 106.059 32.519 -99.200 -91.000 HIS 334 0.900 -47.596 74.719 27.093 -99.200 -91.000 TYR 345 0.840 -46.639 70.064 16.757 -99.200 -91.000 TYR 354 0.840 -54.025 82.937 18.438 -99.200 -91.000 TYR 355 0.840 -45.728 77.528 22.375 -99.200 -91.000 TYR 364 0.840 -40.854 92.529 20.764 -99.200 -91.000 HIS 378 0.900 -37.257 102.225 39.341 -99.200 -91.000 TYR 383 0.840 -39.647 97.922 51.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jqiA1 VAL 4 HA -0.05 -0.03 0.10 -0.75 4.13 3.39 1jqiA1 VAL 4 HB 0.01 -0.02 0.11 -0.04 2.12 2.19 1jqiA1 VAL 4 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.94 1jqiA1 VAL 4 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 1jqiA1 TYR 5 H -0.41 0.31 0.11 -0.55 8.29 7.75 1jqiA1 TYR 5 HA -0.04 0.12 0.78 -0.75 4.56 4.67 1jqiA1 TYR 5 HB2 -0.11 -0.02 -0.00 -0.04 3.06 2.89 1jqiA1 TYR 5 HB3 -0.08 0.04 -0.14 -0.04 2.98 2.77 1jqiA1 TYR 5 HD2 -0.08 0.02 -0.34 -0.04 7.15 6.71 1jqiA1 TYR 5 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.77 1jqiA1 GLN 6 H 0.08 0.17 0.10 -0.55 8.47 8.28 1jqiA1 GLN 6 HA 0.01 0.17 0.97 -0.75 4.36 4.75 1jqiA1 GLN 6 HB2 0.00 0.01 -0.04 -0.04 2.15 2.09 1jqiA1 GLN 6 HB3 0.02 -0.03 0.10 -0.04 2.02 2.08 1jqiA1 GLN 6 HG2 0.03 0.00 -0.27 -0.04 2.40 2.12 1jqiA1 GLN 6 HG3 0.02 0.05 0.02 -0.04 2.39 2.45 1jqiA1 GLN 6 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 1jqiA1 GLN 6 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 1jqiA1 SER 7 H 0.11 0.20 0.16 -0.55 8.46 8.38 1jqiA1 SER 7 HA 0.10 0.16 0.80 -0.75 4.49 4.80 1jqiA1 SER 7 HB2 0.39 -0.08 -0.04 -0.04 3.95 4.18 1jqiA1 SER 7 HB3 0.34 0.04 -0.09 -0.04 3.93 4.18 1jqiA1 VAL 8 H 0.12 0.09 0.05 -0.55 8.24 7.95 1jqiA1 VAL 8 HA 0.05 0.11 0.34 -0.75 4.13 3.88 1jqiA1 VAL 8 HB 0.06 0.04 0.11 -0.04 2.12 2.29 1jqiA1 VAL 8 HG13 0.09 -0.20 0.07 -0.04 0.97 0.90 1jqiA1 VAL 8 HG23 0.04 0.03 -0.01 -0.04 0.95 0.96 1jqiA1 GLU 9 H 0.06 0.13 -0.02 -0.55 8.60 8.23 1jqiA1 GLU 9 HA 0.05 0.25 0.89 -0.75 4.29 4.72 1jqiA1 GLU 9 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1jqiA1 GLU 9 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1jqiA1 GLU 9 HG2 0.03 -0.05 -0.30 -0.04 2.34 1.98 1jqiA1 GLU 9 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.26 1jqiA1 LEU 10 H 0.07 0.23 -0.11 -0.55 8.37 8.01 1jqiA1 LEU 10 HA -0.03 0.12 0.56 -0.75 4.35 4.26 1jqiA1 LEU 10 HB2 0.14 -0.03 -0.05 -0.04 1.64 1.66 1jqiA1 LEU 10 HB3 0.07 0.01 -0.02 -0.04 1.64 1.66 1jqiA1 LEU 10 HG -0.02 -0.02 -0.12 -0.04 1.64 1.43 1jqiA1 LEU 10 HD13 -0.36 0.00 -0.02 -0.04 0.93 0.51 1jqiA1 LEU 10 HD23 0.16 0.01 -0.11 -0.04 0.89 0.90 1jqiA1 PRO 11 HA 0.04 0.11 0.45 -0.51 4.44 4.53 1jqiA1 PRO 11 HB2 0.40 -0.15 0.09 -0.04 2.28 2.58 1jqiA1 PRO 11 HB3 0.10 0.08 0.13 -0.04 2.02 2.29 1jqiA1 PRO 11 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 1jqiA1 PRO 11 HG3 -0.01 0.14 0.10 -0.04 2.03 2.21 1jqiA1 PRO 11 HD2 -0.24 0.03 0.18 -0.04 3.68 3.62 1jqiA1 PRO 11 HD3 -0.11 0.26 0.27 -0.04 3.65 4.03 1jqiA1 GLU 12 H 0.03 0.22 0.20 -0.55 8.60 8.50 1jqiA1 GLU 12 HA 0.03 0.12 0.40 -0.75 4.29 4.08 1jqiA1 GLU 12 HB2 0.01 0.03 0.18 -0.04 2.09 2.28 1jqiA1 GLU 12 HB3 0.00 0.04 0.00 -0.04 1.99 1.99 1jqiA1 GLU 12 HG2 0.01 -0.03 0.11 -0.04 2.34 2.38 1jqiA1 GLU 12 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1jqiA1 THR 13 H 0.02 0.07 -0.28 -0.55 8.28 7.54 1jqiA1 THR 13 HA -0.06 0.13 0.40 -0.75 4.39 4.11 1jqiA1 THR 13 HB -0.18 -0.03 -0.00 -0.04 4.32 4.06 1jqiA1 THR 13 HG23 -0.18 0.03 -0.03 -0.04 1.22 1.00 1jqiA1 HIS 14 H 0.10 0.25 -0.30 -0.55 8.41 7.91 1jqiA1 HIS 14 HA -0.05 0.10 0.55 -0.75 4.63 4.47 1jqiA1 HIS 14 HB2 -0.09 0.13 0.02 -0.04 3.26 3.29 1jqiA1 HIS 14 HB3 -0.14 0.01 -0.02 -0.04 3.20 3.01 1jqiA1 HIS 14 HD2 -0.15 0.02 -0.16 -0.04 6.97 6.63 1jqiA1 HIS 14 HE1 -0.07 0.07 -0.02 -0.04 7.75 7.69 1jqiA1 GLN 15 H 0.06 0.40 -0.16 -0.55 8.47 8.22 1jqiA1 GLN 15 HA 0.06 0.06 0.44 -0.75 4.36 4.16 1jqiA1 GLN 15 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1jqiA1 GLN 15 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1jqiA1 GLN 15 HG2 0.06 -0.04 -0.05 -0.04 2.40 2.33 1jqiA1 GLN 15 HG3 0.06 0.15 -0.21 -0.04 2.39 2.34 1jqiA1 GLN 15 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 1jqiA1 GLN 15 HE22 0.04 0.61 -0.09 -0.04 7.69 8.21 1jqiA1 MET 16 H -0.00 0.53 -0.17 -0.55 8.47 8.28 1jqiA1 MET 16 HA 0.00 0.04 0.41 -0.75 4.52 4.22 1jqiA1 MET 16 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 1jqiA1 MET 16 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.96 1jqiA1 MET 16 HG2 -0.00 -0.04 0.03 -0.04 2.63 2.57 1jqiA1 MET 16 HG3 -0.01 0.25 0.11 -0.04 2.56 2.87 1jqiA1 MET 16 HE3 -0.02 -0.02 -0.13 -0.04 2.10 1.89 1jqiA1 LEU 17 H -0.04 0.35 -0.27 -0.55 8.37 7.87 1jqiA1 LEU 17 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1jqiA1 LEU 17 HB2 -0.10 0.16 0.18 -0.04 1.64 1.84 1jqiA1 LEU 17 HB3 -0.05 0.06 0.16 -0.04 1.64 1.77 1jqiA1 LEU 17 HG -0.09 -0.06 -0.00 -0.04 1.64 1.45 1jqiA1 LEU 17 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1jqiA1 LEU 17 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 1jqiA1 ARG 18 H 0.02 0.45 -0.36 -0.55 8.46 8.03 1jqiA1 ARG 18 HA 0.05 0.01 0.34 -0.75 4.34 3.99 1jqiA1 ARG 18 HB2 0.09 0.04 0.10 -0.04 1.90 2.08 1jqiA1 ARG 18 HB3 0.06 0.13 0.16 -0.04 1.80 2.11 1jqiA1 ARG 18 HG2 0.07 0.00 -0.17 -0.04 1.67 1.52 1jqiA1 ARG 18 HG3 0.11 -0.02 0.01 -0.04 1.67 1.73 1jqiA1 ARG 18 HD2 0.16 0.02 -0.03 -0.04 3.22 3.33 1jqiA1 ARG 18 HD3 0.25 -0.04 -0.02 -0.04 3.22 3.37 1jqiA1 GLN 19 H 0.02 0.50 -0.10 -0.55 8.47 8.34 1jqiA1 GLN 19 HA 0.03 0.00 0.40 -0.75 4.36 4.03 1jqiA1 GLN 19 HB2 0.01 0.00 0.13 -0.04 2.15 2.26 1jqiA1 GLN 19 HB3 0.01 0.14 0.21 -0.04 2.02 2.35 1jqiA1 GLN 19 HG2 0.02 -0.06 -0.15 -0.04 2.40 2.17 1jqiA1 GLN 19 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1jqiA1 GLN 19 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1jqiA1 GLN 19 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1jqiA1 THR 20 H 0.02 0.60 -0.16 -0.55 8.28 8.18 1jqiA1 THR 20 HA 0.04 0.00 0.40 -0.75 4.39 4.08 1jqiA1 THR 20 HB -0.00 0.11 0.12 -0.04 4.32 4.51 1jqiA1 THR 20 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1jqiA1 CYS 21 H 0.03 0.57 -0.10 -0.55 8.50 8.45 1jqiA1 CYS 21 HA 0.09 0.02 0.50 -0.75 4.58 4.43 1jqiA1 CYS 21 HB2 0.04 0.11 0.16 -0.04 2.97 3.24 1jqiA1 CYS 21 HB3 0.06 -0.05 0.06 -0.04 2.97 2.99 1jqiA1 ARG 22 H 0.06 0.61 -0.13 -0.55 8.46 8.45 1jqiA1 ARG 22 HA 0.06 0.03 0.42 -0.75 4.34 4.09 1jqiA1 ARG 22 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 1jqiA1 ARG 22 HB3 0.04 0.11 0.15 -0.04 1.80 2.07 1jqiA1 ARG 22 HG2 0.03 -0.01 -0.20 -0.04 1.67 1.44 1jqiA1 ARG 22 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 1jqiA1 ARG 22 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 1jqiA1 ARG 22 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1jqiA1 ASP 23 H 0.06 0.55 -0.15 -0.55 8.40 8.32 1jqiA1 ASP 23 HA 0.03 0.03 0.43 -0.75 4.63 4.37 1jqiA1 ASP 23 HB2 0.07 0.14 0.17 -0.04 2.71 3.04 1jqiA1 ASP 23 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 1jqiA1 PHE 24 H 0.20 0.52 -0.16 -0.55 8.34 8.34 1jqiA1 PHE 24 HA 0.01 0.02 0.40 -0.75 4.62 4.29 1jqiA1 PHE 24 HB2 0.01 0.10 0.13 -0.04 3.15 3.34 1jqiA1 PHE 24 HB3 0.01 0.11 0.18 -0.04 3.06 3.32 1jqiA1 PHE 24 HD2 0.01 0.03 -0.08 -0.04 7.28 7.19 1jqiA1 PHE 24 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1jqiA1 PHE 24 HZ 0.00 0.05 -0.02 -0.04 7.32 7.32 1jqiA1 ALA 25 H 0.16 0.73 -0.09 -0.55 8.40 8.66 1jqiA1 ALA 25 HA -0.07 -0.09 0.45 -0.75 4.34 3.88 1jqiA1 ALA 25 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1jqiA1 GLU 26 H 0.00 0.60 -0.25 -0.55 8.60 8.41 1jqiA1 GLU 26 HA -0.01 -0.02 0.46 -0.75 4.29 3.96 1jqiA1 GLU 26 HB2 0.01 0.14 0.16 -0.04 2.09 2.36 1jqiA1 GLU 26 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 1jqiA1 GLU 26 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 1jqiA1 GLU 26 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1jqiA1 LYS 27 H -0.09 0.46 -0.19 -0.55 8.42 8.05 1jqiA1 LYS 27 HA -0.06 0.10 0.73 -0.75 4.32 4.34 1jqiA1 LYS 27 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.86 1jqiA1 LYS 27 HB3 -0.10 0.02 0.17 -0.04 1.79 1.84 1jqiA1 LYS 27 HG2 -0.07 -0.01 -0.18 -0.04 1.46 1.15 1jqiA1 LYS 27 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 1jqiA1 LYS 27 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1jqiA1 LYS 27 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1jqiA1 LYS 27 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1jqiA1 LYS 27 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jqiA1 GLU 28 H -0.39 0.92 0.21 -0.55 8.60 8.78 1jqiA1 GLU 28 HA -0.20 0.19 0.88 -0.75 4.29 4.41 1jqiA1 GLU 28 HB2 -1.30 0.05 0.04 -0.04 2.09 0.84 1jqiA1 GLU 28 HB3 -0.44 -0.10 0.02 -0.04 1.99 1.43 1jqiA1 GLU 28 HG2 -0.49 0.01 0.00 -0.04 2.34 1.82 1jqiA1 GLU 28 HG3 -0.64 -0.03 -0.01 -0.04 2.34 1.61 1jqiA1 LEU 29 H -0.22 0.35 0.12 -0.55 8.37 8.07 1jqiA1 LEU 29 HA -0.09 0.12 0.94 -0.75 4.35 4.56 1jqiA1 LEU 29 HB2 -0.05 0.11 0.19 -0.04 1.64 1.85 1jqiA1 LEU 29 HB3 -0.02 -0.06 -0.15 -0.04 1.64 1.37 1jqiA1 LEU 29 HG -0.25 0.00 -0.10 -0.04 1.64 1.26 1jqiA1 LEU 29 HD13 0.12 -0.00 0.00 -0.04 0.93 1.01 1jqiA1 LEU 29 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.68 1jqiA1 VAL 30 H -0.05 0.71 0.23 -0.55 8.24 8.58 1jqiA1 VAL 30 HA 0.01 0.10 0.47 -0.75 4.13 3.95 1jqiA1 VAL 30 HB -0.02 0.19 0.18 -0.04 2.12 2.43 1jqiA1 VAL 30 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 1jqiA1 VAL 30 HG23 0.01 0.09 0.04 -0.04 0.95 1.04 1jqiA1 PRO 31 HA -0.01 0.08 0.52 -0.51 4.44 4.51 1jqiA1 PRO 31 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 1jqiA1 PRO 31 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1jqiA1 PRO 31 HG2 -0.05 0.03 -0.21 -0.04 2.03 1.76 1jqiA1 PRO 31 HG3 -0.05 0.18 -0.02 -0.04 2.03 2.10 1jqiA1 PRO 31 HD2 -0.06 -0.05 -0.47 -0.04 3.68 3.05 1jqiA1 PRO 31 HD3 -0.03 0.26 0.03 -0.04 3.65 3.86 1jqiA1 ILE 32 H -0.03 0.39 -0.40 -0.55 8.25 7.66 1jqiA1 ILE 32 HA -0.02 0.20 1.08 -0.75 4.18 4.69 1jqiA1 ILE 32 HB -0.02 -0.10 0.10 -0.04 1.89 1.83 1jqiA1 ILE 32 HG12 -0.05 0.18 0.10 -0.04 1.49 1.68 1jqiA1 ILE 32 HG13 -0.03 -0.07 -0.18 -0.04 1.21 0.89 1jqiA1 ILE 32 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1jqiA1 ILE 32 HD13 -0.04 -0.04 0.03 -0.04 0.88 0.79 1jqiA1 ALA 33 H -0.01 0.56 0.07 -0.55 8.40 8.46 1jqiA1 ALA 33 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 1jqiA1 ALA 33 HB3 0.01 0.06 0.19 -0.04 1.41 1.63 1jqiA1 ALA 34 H -0.02 0.25 -0.24 -0.55 8.40 7.85 1jqiA1 ALA 34 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1jqiA1 ALA 34 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1jqiA1 GLN 35 H -0.01 0.22 -0.14 -0.55 8.47 7.99 1jqiA1 GLN 35 HA 0.00 0.04 0.41 -0.75 4.36 4.06 1jqiA1 GLN 35 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1jqiA1 GLN 35 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 1jqiA1 GLN 35 HG2 -0.01 0.19 0.19 -0.04 2.40 2.74 1jqiA1 GLN 35 HG3 0.00 -0.00 -0.26 -0.04 2.39 2.09 1jqiA1 GLN 35 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1jqiA1 GLN 35 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 1jqiA1 LEU 36 H -0.00 0.54 -0.19 -0.55 8.37 8.17 1jqiA1 LEU 36 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1jqiA1 LEU 36 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1jqiA1 LEU 36 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.61 1jqiA1 LEU 36 HG -0.01 0.18 -0.06 -0.04 1.64 1.71 1jqiA1 LEU 36 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.78 1jqiA1 LEU 36 HD23 -0.00 0.05 -0.10 -0.04 0.89 0.80 1jqiA1 ASP 37 H 0.00 0.54 -0.12 -0.55 8.40 8.27 1jqiA1 ASP 37 HA -0.03 -0.11 0.38 -0.75 4.63 4.12 1jqiA1 ASP 37 HB2 -0.02 -0.12 0.14 -0.04 2.71 2.67 1jqiA1 ASP 37 HB3 -0.02 0.19 0.23 -0.04 2.70 3.07 1jqiA1 LYS 38 H 0.02 0.50 -0.08 -0.55 8.42 8.30 1jqiA1 LYS 38 HA 0.08 0.05 0.43 -0.75 4.32 4.12 1jqiA1 LYS 38 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1jqiA1 LYS 38 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1jqiA1 LYS 38 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 1jqiA1 LYS 38 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1jqiA1 LYS 38 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1jqiA1 LYS 38 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1jqiA1 LYS 38 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.91 1jqiA1 LYS 38 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1jqiA1 GLU 39 H 0.07 0.50 -0.16 -0.55 8.60 8.47 1jqiA1 GLU 39 HA -0.01 0.15 0.71 -0.75 4.29 4.39 1jqiA1 GLU 39 HB2 0.04 0.00 0.03 -0.04 2.09 2.12 1jqiA1 GLU 39 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 1jqiA1 GLU 39 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1jqiA1 GLU 39 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 1jqiA1 HIS 40 H 0.25 0.23 -0.45 -0.55 8.41 7.89 1jqiA1 HIS 40 HA 0.01 0.07 0.05 -0.75 4.63 4.00 1jqiA1 HIS 40 HB2 -0.03 0.08 0.10 -0.04 3.26 3.38 1jqiA1 HIS 40 HB3 -0.02 0.04 0.19 -0.04 3.20 3.36 1jqiA1 HIS 40 HD2 -0.01 0.03 -0.50 -0.04 6.97 6.44 1jqiA1 HIS 40 HE1 -0.02 -0.10 0.02 -0.04 7.75 7.60 1jqiA1 LEU 41 H 0.08 0.25 -0.09 -0.55 8.37 8.07 1jqiA1 LEU 41 HA 0.10 0.14 0.74 -0.75 4.35 4.57 1jqiA1 LEU 41 HB2 0.05 0.01 -0.10 -0.04 1.64 1.57 1jqiA1 LEU 41 HB3 0.04 -0.10 -0.00 -0.04 1.64 1.53 1jqiA1 LEU 41 HG 0.06 0.04 -0.01 -0.04 1.64 1.68 1jqiA1 LEU 41 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1jqiA1 LEU 41 HD23 0.09 -0.05 -0.11 -0.04 0.89 0.77 1jqiA1 PHE 42 H 0.23 0.14 0.17 -0.55 8.34 8.33 1jqiA1 PHE 42 HA 0.05 0.22 0.48 -0.75 4.62 4.61 1jqiA1 PHE 42 HB2 0.06 0.08 0.10 -0.04 3.15 3.35 1jqiA1 PHE 42 HB3 0.06 -0.05 0.14 -0.04 3.06 3.17 1jqiA1 PHE 42 HD2 0.07 -0.06 -0.11 -0.04 7.28 7.14 1jqiA1 PHE 42 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 1jqiA1 PHE 42 HZ 0.07 0.03 -0.11 -0.04 7.32 7.28 1jqiA1 PRO 43 HA -0.06 0.11 0.45 -0.51 4.44 4.42 1jqiA1 PRO 43 HB2 -0.12 -0.10 0.16 -0.04 2.28 2.18 1jqiA1 PRO 43 HB3 -0.11 0.08 0.08 -0.04 2.02 2.03 1jqiA1 PRO 43 HG2 -0.56 0.02 0.01 -0.04 2.03 1.46 1jqiA1 PRO 43 HG3 -0.24 -0.05 0.01 -0.04 2.03 1.71 1jqiA1 PRO 43 HD2 -0.94 0.11 0.09 -0.04 3.68 2.90 1jqiA1 PRO 43 HD3 -0.22 0.22 0.16 -0.04 3.65 3.78 1jqiA1 THR 44 H 0.16 0.62 0.02 -0.55 8.28 8.53 1jqiA1 THR 44 HA 0.36 0.09 0.25 -0.75 4.39 4.33 1jqiA1 THR 44 HB 0.13 -0.11 0.15 -0.04 4.32 4.45 1jqiA1 THR 44 HG23 0.14 0.02 -0.08 -0.04 1.22 1.26 1jqiA1 SER 45 H 0.06 0.13 -0.05 -0.55 8.46 8.06 1jqiA1 SER 45 HA 0.07 0.10 0.39 -0.75 4.49 4.30 1jqiA1 SER 45 HB2 0.04 -0.01 0.04 -0.04 3.95 3.97 1jqiA1 SER 45 HB3 0.05 0.04 -0.01 -0.04 3.93 3.97 1jqiA1 GLN 46 H 0.03 0.10 -0.31 -0.55 8.47 7.74 1jqiA1 GLN 46 HA 0.16 0.06 0.42 -0.75 4.36 4.25 1jqiA1 GLN 46 HB2 -0.01 0.07 0.09 -0.04 2.15 2.27 1jqiA1 GLN 46 HB3 0.11 -0.02 -0.07 -0.04 2.02 2.01 1jqiA1 GLN 46 HG2 -0.04 0.06 -0.05 -0.04 2.40 2.32 1jqiA1 GLN 46 HG3 -0.03 0.02 -0.04 -0.04 2.39 2.30 1jqiA1 GLN 46 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1jqiA1 GLN 46 HE22 -0.04 0.15 0.01 -0.04 7.69 7.76 1jqiA1 VAL 47 H 0.01 0.62 -0.07 -0.55 8.24 8.25 1jqiA1 VAL 47 HA 0.05 -0.03 0.34 -0.75 4.13 3.74 1jqiA1 VAL 47 HB 0.14 0.18 0.07 -0.04 2.12 2.46 1jqiA1 VAL 47 HG13 0.16 -0.00 -0.14 -0.04 0.97 0.94 1jqiA1 VAL 47 HG23 -0.19 0.04 -0.05 -0.04 0.95 0.71 1jqiA1 LYS 48 H 0.08 0.43 -0.24 -0.55 8.42 8.13 1jqiA1 LYS 48 HA 0.05 0.06 0.42 -0.75 4.32 4.10 1jqiA1 LYS 48 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1jqiA1 LYS 48 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 1jqiA1 LYS 48 HG2 0.06 0.11 -0.06 -0.04 1.46 1.53 1jqiA1 LYS 48 HG3 0.09 0.24 0.05 -0.04 1.46 1.80 1jqiA1 LYS 48 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.63 1jqiA1 LYS 48 HD3 0.06 -0.08 -0.05 -0.04 1.68 1.57 1jqiA1 LYS 48 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.93 1jqiA1 LYS 48 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1jqiA1 LYS 49 H 0.09 0.50 -0.07 -0.55 8.42 8.39 1jqiA1 LYS 49 HA 0.04 0.02 0.42 -0.75 4.32 4.04 1jqiA1 LYS 49 HB2 0.27 0.09 0.15 -0.04 1.87 2.35 1jqiA1 LYS 49 HB3 0.20 -0.05 -0.01 -0.04 1.79 1.90 1jqiA1 LYS 49 HG2 0.10 -0.03 0.03 -0.04 1.46 1.52 1jqiA1 LYS 49 HG3 0.10 0.13 0.08 -0.04 1.46 1.73 1jqiA1 LYS 49 HD2 0.17 -0.02 -0.05 -0.04 1.69 1.75 1jqiA1 LYS 49 HD3 0.24 -0.02 -0.02 -0.04 1.68 1.84 1jqiA1 LYS 49 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 1jqiA1 LYS 49 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1jqiA1 MET 50 H 0.02 0.57 -0.28 -0.55 8.47 8.23 1jqiA1 MET 50 HA -0.37 -0.02 0.36 -0.75 4.52 3.74 1jqiA1 MET 50 HB2 -0.00 0.23 0.12 -0.04 2.15 2.46 1jqiA1 MET 50 HB3 -0.07 -0.12 -0.10 -0.04 2.03 1.70 1jqiA1 MET 50 HG2 -0.29 -0.07 -0.04 -0.04 2.63 2.19 1jqiA1 MET 50 HG3 0.08 0.22 -0.02 -0.04 2.56 2.81 1jqiA1 MET 50 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.95 1jqiA1 GLY 51 H -0.00 0.60 -0.22 -0.55 8.43 8.26 1jqiA1 GLY 51 HA2 0.00 -0.18 0.22 -0.51 4.01 3.54 1jqiA1 GLY 51 HA3 0.02 0.16 -0.22 -0.51 4.01 3.45 1jqiA1 GLU 52 H -0.02 0.45 -0.21 -0.55 8.60 8.28 1jqiA1 GLU 52 HA -0.01 0.06 0.46 -0.75 4.29 4.04 1jqiA1 GLU 52 HB2 -0.02 0.12 0.16 -0.04 2.09 2.32 1jqiA1 GLU 52 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 1jqiA1 GLU 52 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1jqiA1 GLU 52 HG3 0.01 0.21 0.08 -0.04 2.34 2.60 1jqiA1 LEU 53 H -0.09 0.36 -0.30 -0.55 8.37 7.79 1jqiA1 LEU 53 HA -0.06 0.05 0.51 -0.75 4.35 4.09 1jqiA1 LEU 53 HB2 -0.20 0.09 0.14 -0.04 1.64 1.62 1jqiA1 LEU 53 HB3 -0.13 -0.08 0.06 -0.04 1.64 1.44 1jqiA1 LEU 53 HG -0.16 0.11 -0.00 -0.04 1.64 1.55 1jqiA1 LEU 53 HD13 -0.41 -0.03 -0.05 -0.04 0.93 0.40 1jqiA1 LEU 53 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1jqiA1 GLY 54 H -0.04 0.38 -0.65 -0.55 8.43 7.57 1jqiA1 GLY 54 HA2 -0.01 0.22 0.29 -0.51 4.01 3.99 1jqiA1 GLY 54 HA3 -0.02 0.10 0.50 -0.51 4.01 4.07 1jqiA1 LEU 55 H -0.06 0.53 -0.11 -0.55 8.37 8.18 1jqiA1 LEU 55 HA -0.01 0.06 0.38 -0.75 4.35 4.03 1jqiA1 LEU 55 HB2 -0.07 0.02 -0.09 -0.04 1.64 1.46 1jqiA1 LEU 55 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1jqiA1 LEU 55 HG -0.15 0.08 -0.07 -0.04 1.64 1.46 1jqiA1 LEU 55 HD13 -0.23 -0.02 -0.03 -0.04 0.93 0.61 1jqiA1 LEU 55 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 1jqiA1 LEU 56 H 0.01 0.20 -0.39 -0.55 8.37 7.65 1jqiA1 LEU 56 HA 0.07 0.15 0.66 -0.75 4.35 4.47 1jqiA1 LEU 56 HB2 0.06 0.10 -0.15 -0.04 1.64 1.60 1jqiA1 LEU 56 HB3 0.10 0.04 0.05 -0.04 1.64 1.78 1jqiA1 LEU 56 HG 0.03 -0.08 -0.35 -0.04 1.64 1.20 1jqiA1 LEU 56 HD13 0.07 0.04 -0.14 -0.04 0.93 0.86 1jqiA1 LEU 56 HD23 0.07 0.01 -0.15 -0.04 0.89 0.79 1jqiA1 ALA 57 H 0.02 0.29 -0.46 -0.55 8.40 7.71 1jqiA1 ALA 57 HA 0.02 0.11 0.62 -0.75 4.34 4.33 1jqiA1 ALA 57 HB3 0.05 0.07 0.06 -0.04 1.41 1.55 1jqiA1 MET 58 H -0.03 0.22 -0.13 -0.55 8.47 7.98 1jqiA1 MET 58 HA -0.02 0.16 0.38 -0.75 4.52 4.29 1jqiA1 MET 58 HB2 -0.09 -0.05 -0.00 -0.04 2.15 1.97 1jqiA1 MET 58 HB3 -0.01 -0.07 -0.07 -0.04 2.03 1.84 1jqiA1 MET 58 HG2 0.01 0.20 0.03 -0.04 2.63 2.82 1jqiA1 MET 58 HG3 0.05 0.18 -0.01 -0.04 2.56 2.73 1jqiA1 MET 58 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.86 1jqiA1 ASP 59 H -0.10 0.09 -0.25 -0.55 8.40 7.59 1jqiA1 ASP 59 HA 0.00 0.16 0.33 -0.75 4.63 4.37 1jqiA1 ASP 59 HB2 0.01 -0.09 -0.11 -0.04 2.71 2.48 1jqiA1 ASP 59 HB3 0.01 0.09 -0.15 -0.04 2.70 2.61 1jqiA1 VAL 60 H -0.02 0.05 -0.37 -0.55 8.24 7.36 1jqiA1 VAL 60 HA -0.01 0.12 0.40 -0.75 4.13 3.89 1jqiA1 VAL 60 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1jqiA1 VAL 60 HG13 0.02 0.05 -0.19 -0.04 0.97 0.82 1jqiA1 VAL 60 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 1jqiA1 PRO 61 HA -0.01 0.09 0.42 -0.51 4.44 4.44 1jqiA1 PRO 61 HB2 -0.00 -0.12 0.05 -0.04 2.28 2.17 1jqiA1 PRO 61 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 1jqiA1 PRO 61 HG2 0.00 -0.12 0.03 -0.04 2.03 1.90 1jqiA1 PRO 61 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1jqiA1 PRO 61 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 1jqiA1 PRO 61 HD3 -0.01 0.26 0.21 -0.04 3.65 4.06 1jqiA1 GLU 62 H -0.00 0.17 0.11 -0.55 8.60 8.33 1jqiA1 GLU 62 HA -0.00 0.36 0.32 -0.75 4.29 4.21 1jqiA1 GLU 62 HB2 -0.00 -0.10 0.10 -0.04 2.09 2.05 1jqiA1 GLU 62 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1jqiA1 GLU 62 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1jqiA1 GLU 62 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1jqiA1 GLU 63 H 0.00 0.05 -0.19 -0.55 8.60 7.92 1jqiA1 GLU 63 HA 0.01 0.07 0.35 -0.75 4.29 3.96 1jqiA1 GLU 63 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 1jqiA1 GLU 63 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 1jqiA1 GLU 63 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 1jqiA1 GLU 63 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 1jqiA1 LEU 64 H 0.01 0.22 -0.43 -0.55 8.37 7.62 1jqiA1 LEU 64 HA 0.03 0.14 0.65 -0.75 4.35 4.41 1jqiA1 LEU 64 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 1jqiA1 LEU 64 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1jqiA1 LEU 64 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1jqiA1 LEU 64 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 1jqiA1 LEU 64 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.67 1jqiA1 SER 65 H 0.01 0.58 -0.45 -0.55 8.46 8.06 1jqiA1 SER 65 HA 0.01 0.04 0.29 -0.75 4.49 4.08 1jqiA1 SER 65 HB2 0.04 0.30 0.32 -0.04 3.95 4.56 1jqiA1 SER 65 HB3 0.02 -0.06 0.19 -0.04 3.93 4.04 1jqiA1 GLY 66 H 0.01 0.25 -0.27 -0.55 8.43 7.88 1jqiA1 GLY 66 HA2 0.02 0.13 0.59 -0.51 4.01 4.24 1jqiA1 GLY 66 HA3 0.01 0.03 0.04 -0.51 4.01 3.59 1jqiA1 ALA 67 H -0.00 0.52 0.18 -0.55 8.40 8.55 1jqiA1 ALA 67 HA -0.01 0.12 0.49 -0.75 4.34 4.19 1jqiA1 ALA 67 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1jqiA1 GLY 68 H -0.01 0.58 -0.23 -0.55 8.43 8.23 1jqiA1 GLY 68 HA2 -0.01 -0.04 0.15 -0.51 4.01 3.60 1jqiA1 GLY 68 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1jqiA1 LEU 69 H -0.02 0.43 -0.16 -0.55 8.37 8.08 1jqiA1 LEU 69 HA -0.03 0.13 0.77 -0.75 4.35 4.46 1jqiA1 LEU 69 HB2 -0.03 0.17 0.05 -0.04 1.64 1.79 1jqiA1 LEU 69 HB3 -0.03 -0.40 0.20 -0.04 1.64 1.37 1jqiA1 LEU 69 HG -0.12 -0.11 -0.01 -0.04 1.64 1.36 1jqiA1 LEU 69 HD13 -0.05 0.06 -0.33 -0.04 0.93 0.57 1jqiA1 LEU 69 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.73 1jqiA1 ASP 70 H 0.03 0.05 0.15 -0.55 8.40 8.08 1jqiA1 ASP 70 HA 0.06 0.33 0.75 -0.75 4.63 5.03 1jqiA1 ASP 70 HB2 0.04 -0.07 0.18 -0.04 2.71 2.82 1jqiA1 ASP 70 HB3 0.03 0.23 -0.09 -0.04 2.70 2.83 1jqiA1 TYR 71 H 0.18 0.30 0.14 -0.55 8.29 8.37 1jqiA1 TYR 71 HA 0.09 0.09 0.46 -0.75 4.56 4.44 1jqiA1 TYR 71 HB2 -0.10 0.09 0.16 -0.04 3.06 3.17 1jqiA1 TYR 71 HB3 -0.05 0.01 0.05 -0.04 2.98 2.96 1jqiA1 TYR 71 HD2 -0.04 -0.03 -0.05 -0.04 7.15 6.98 1jqiA1 TYR 71 HE2 -0.08 0.12 -0.03 -0.04 6.85 6.81 1jqiA1 LEU 72 H 0.02 0.13 -0.20 -0.55 8.37 7.77 1jqiA1 LEU 72 HA -0.20 0.12 0.43 -0.75 4.35 3.95 1jqiA1 LEU 72 HB2 -0.18 0.03 0.04 -0.04 1.64 1.49 1jqiA1 LEU 72 HB3 -0.33 0.00 -0.05 -0.04 1.64 1.22 1jqiA1 LEU 72 HG -0.34 0.06 0.01 -0.04 1.64 1.33 1jqiA1 LEU 72 HD13 -0.67 0.01 -0.03 -0.04 0.93 0.19 1jqiA1 LEU 72 HD23 -1.00 -0.00 0.04 -0.04 0.89 -0.12 1jqiA1 ALA 73 H 0.09 0.08 -0.27 -0.55 8.40 7.75 1jqiA1 ALA 73 HA 0.14 0.07 0.41 -0.75 4.34 4.21 1jqiA1 ALA 73 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 1jqiA1 TYR 74 H 0.06 0.35 -0.16 -0.55 8.29 7.98 1jqiA1 TYR 74 HA -0.13 0.07 0.34 -0.75 4.56 4.09 1jqiA1 TYR 74 HB2 -0.30 0.01 -0.02 -0.04 3.06 2.71 1jqiA1 TYR 74 HB3 -0.47 0.03 0.14 -0.04 2.98 2.64 1jqiA1 TYR 74 HD2 -0.63 0.03 -0.03 -0.04 7.15 6.47 1jqiA1 TYR 74 HE2 -0.17 0.06 -0.05 -0.04 6.85 6.65 1jqiA1 SER 75 H -0.10 0.49 -0.25 -0.55 8.46 8.05 1jqiA1 SER 75 HA -0.31 0.04 0.40 -0.75 4.49 3.86 1jqiA1 SER 75 HB2 -0.04 0.04 0.08 -0.04 3.95 4.00 1jqiA1 SER 75 HB3 -0.11 0.07 0.13 -0.04 3.93 3.98 1jqiA1 ILE 76 H -0.10 0.43 -0.17 -0.55 8.25 7.86 1jqiA1 ILE 76 HA 0.14 0.03 0.41 -0.75 4.18 4.01 1jqiA1 ILE 76 HB -0.02 0.09 0.14 -0.04 1.89 2.06 1jqiA1 ILE 76 HG12 0.17 -0.03 0.01 -0.04 1.49 1.60 1jqiA1 ILE 76 HG13 -0.35 0.10 0.09 -0.04 1.21 1.00 1jqiA1 ILE 76 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 1jqiA1 ILE 76 HD13 -0.36 -0.02 -0.06 -0.04 0.88 0.40 1jqiA1 ALA 77 H -0.04 0.55 -0.19 -0.55 8.40 8.17 1jqiA1 ALA 77 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1jqiA1 ALA 77 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1jqiA1 LEU 78 H -0.17 0.51 -0.21 -0.55 8.37 7.96 1jqiA1 LEU 78 HA -0.08 0.01 0.42 -0.75 4.35 3.95 1jqiA1 LEU 78 HB2 -0.50 0.15 0.12 -0.04 1.64 1.37 1jqiA1 LEU 78 HB3 -0.28 0.05 0.06 -0.04 1.64 1.43 1jqiA1 LEU 78 HG -0.12 -0.07 -0.13 -0.04 1.64 1.28 1jqiA1 LEU 78 HD13 -0.06 0.04 0.07 -0.04 0.93 0.95 1jqiA1 LEU 78 HD23 -0.39 -0.01 0.05 -0.04 0.89 0.50 1jqiA1 GLU 79 H -0.03 0.47 -0.25 -0.55 8.60 8.25 1jqiA1 GLU 79 HA -0.01 0.15 0.43 -0.75 4.29 4.11 1jqiA1 GLU 79 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 1jqiA1 GLU 79 HB3 0.08 0.11 0.14 -0.04 1.99 2.28 1jqiA1 GLU 79 HG2 0.05 0.00 -0.39 -0.04 2.34 1.97 1jqiA1 GLU 79 HG3 0.01 -0.08 -0.24 -0.04 2.34 1.98 1jqiA1 GLU 80 H 0.04 0.44 -0.15 -0.55 8.60 8.39 1jqiA1 GLU 80 HA 0.05 0.04 0.33 -0.75 4.29 3.96 1jqiA1 GLU 80 HB2 0.05 0.09 0.04 -0.04 2.09 2.23 1jqiA1 GLU 80 HB3 0.06 -0.03 -0.20 -0.04 1.99 1.78 1jqiA1 GLU 80 HG2 0.08 0.25 0.13 -0.04 2.34 2.76 1jqiA1 GLU 80 HG3 0.07 0.04 0.06 -0.04 2.34 2.48 1jqiA1 ILE 81 H 0.03 0.46 -0.28 -0.55 8.25 7.91 1jqiA1 ILE 81 HA 0.09 0.03 0.44 -0.75 4.18 4.00 1jqiA1 ILE 81 HB 0.02 0.08 0.10 -0.04 1.89 2.05 1jqiA1 ILE 81 HG12 0.04 0.29 0.10 -0.04 1.49 1.88 1jqiA1 ILE 81 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1jqiA1 ILE 81 HG23 0.08 -0.02 -0.24 -0.04 0.93 0.71 1jqiA1 ILE 81 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.97 1jqiA1 SER 82 H 0.01 0.68 -0.12 -0.55 8.46 8.48 1jqiA1 SER 82 HA 0.03 0.00 0.20 -0.75 4.49 3.97 1jqiA1 SER 82 HB2 -0.00 0.11 0.19 -0.04 3.95 4.21 1jqiA1 SER 82 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 1jqiA1 ARG 83 H 0.02 0.43 -0.49 -0.55 8.46 7.87 1jqiA1 ARG 83 HA -0.05 0.14 0.27 -0.75 4.34 3.95 1jqiA1 ARG 83 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 1jqiA1 ARG 83 HB3 0.02 0.16 0.05 -0.04 1.80 1.98 1jqiA1 ARG 83 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 1jqiA1 ARG 83 HG3 -0.06 -0.01 0.09 -0.04 1.67 1.65 1jqiA1 ARG 83 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 1jqiA1 ARG 83 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 1jqiA1 GLY 84 H 0.03 0.31 -0.47 -0.55 8.43 7.76 1jqiA1 GLY 84 HA2 0.04 0.09 0.58 -0.51 4.01 4.21 1jqiA1 GLY 84 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 1jqiA1 CYS 85 H 0.04 0.53 -0.06 -0.55 8.50 8.46 1jqiA1 CYS 85 HA 0.05 0.09 0.52 -0.75 4.58 4.49 1jqiA1 CYS 85 HB2 0.01 0.23 -0.06 -0.04 2.97 3.11 1jqiA1 CYS 85 HB3 0.02 -0.01 0.03 -0.04 2.97 2.97 1jqiA1 ALA 86 H 0.06 0.22 0.10 -0.55 8.40 8.24 1jqiA1 ALA 86 HA 0.04 0.13 0.47 -0.75 4.34 4.22 1jqiA1 ALA 86 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1jqiA1 SER 87 H 0.03 0.10 -0.19 -0.55 8.46 7.85 1jqiA1 SER 87 HA 0.06 0.12 0.48 -0.75 4.49 4.39 1jqiA1 SER 87 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 1jqiA1 SER 87 HB3 0.02 0.09 -0.14 -0.04 3.93 3.85 1jqiA1 THR 88 H 0.00 0.13 -0.17 -0.55 8.28 7.70 1jqiA1 THR 88 HA -0.04 0.05 0.32 -0.75 4.39 3.98 1jqiA1 THR 88 HB 0.03 0.16 0.00 -0.04 4.32 4.47 1jqiA1 THR 88 HG23 0.04 0.01 -0.12 -0.04 1.22 1.10 1jqiA1 GLY 89 H 0.03 0.37 -0.44 -0.55 8.43 7.84 1jqiA1 GLY 89 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1jqiA1 GLY 89 HA3 0.03 0.09 0.24 -0.51 4.01 3.86 1jqiA1 VAL 90 H 0.06 0.45 -0.09 -0.55 8.24 8.12 1jqiA1 VAL 90 HA 0.04 0.04 0.50 -0.75 4.13 3.96 1jqiA1 VAL 90 HB 0.14 0.06 0.12 -0.04 2.12 2.39 1jqiA1 VAL 90 HG13 0.13 0.06 0.02 -0.04 0.97 1.13 1jqiA1 VAL 90 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.92 1jqiA1 ILE 91 H 0.07 0.53 -0.14 -0.55 8.25 8.16 1jqiA1 ILE 91 HA 0.14 0.01 0.38 -0.75 4.18 3.95 1jqiA1 ILE 91 HB 0.04 0.13 0.09 -0.04 1.89 2.11 1jqiA1 ILE 91 HG12 0.22 -0.08 0.01 -0.04 1.49 1.61 1jqiA1 ILE 91 HG13 0.09 0.18 0.04 -0.04 1.21 1.48 1jqiA1 ILE 91 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 1jqiA1 ILE 91 HD13 -0.14 -0.02 -0.18 -0.04 0.88 0.51 1jqiA1 MET 92 H 0.07 0.40 -0.39 -0.55 8.47 8.00 1jqiA1 MET 92 HA 0.10 0.06 0.44 -0.75 4.52 4.37 1jqiA1 MET 92 HB2 0.06 -0.00 0.02 -0.04 2.15 2.18 1jqiA1 MET 92 HB3 0.05 0.15 0.14 -0.04 2.03 2.34 1jqiA1 MET 92 HG2 0.13 -0.06 -0.30 -0.04 2.63 2.37 1jqiA1 MET 92 HG3 0.08 0.05 -0.08 -0.04 2.56 2.58 1jqiA1 MET 92 HE3 0.04 -0.02 -0.08 -0.04 2.10 1.99 1jqiA1 SER 93 H 0.07 0.44 -0.07 -0.55 8.46 8.36 1jqiA1 SER 93 HA 0.25 -0.00 0.45 -0.75 4.49 4.44 1jqiA1 SER 93 HB2 0.02 0.12 0.11 -0.04 3.95 4.16 1jqiA1 SER 93 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1jqiA1 VAL 94 H 0.08 0.71 -0.16 -0.55 8.24 8.31 1jqiA1 VAL 94 HA 0.04 -0.07 0.41 -0.75 4.13 3.75 1jqiA1 VAL 94 HB 0.11 0.16 0.12 -0.04 2.12 2.47 1jqiA1 VAL 94 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 1jqiA1 VAL 94 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 1jqiA1 ASN 95 H 0.12 0.42 -0.15 -0.55 8.53 8.38 1jqiA1 ASN 95 HA 0.19 -0.06 0.39 -0.75 4.76 4.52 1jqiA1 ASN 95 HB2 0.14 0.06 0.21 -0.04 2.88 3.25 1jqiA1 ASN 95 HB3 0.13 0.12 0.16 -0.04 2.79 3.16 1jqiA1 ASN 95 HD21 0.22 0.35 0.16 -0.04 7.03 7.72 1jqiA1 ASN 95 HD22 0.14 0.19 0.12 -0.04 7.74 8.15 1jqiA1 ASN 96 H 0.10 0.42 -0.25 -0.55 8.53 8.26 1jqiA1 ASN 96 HA 0.00 0.11 0.48 -0.75 4.76 4.60 1jqiA1 ASN 96 HB2 0.08 0.11 0.20 -0.04 2.88 3.23 1jqiA1 ASN 96 HB3 -0.50 -0.10 -0.04 -0.04 2.79 2.10 1jqiA1 ASN 96 HD21 0.10 0.39 0.19 -0.04 7.03 7.66 1jqiA1 ASN 96 HD22 0.18 0.30 0.04 -0.04 7.74 8.21 1jqiA1 SER 97 H 0.04 0.54 0.11 -0.55 8.46 8.61 1jqiA1 SER 97 HA 0.03 0.07 0.50 -0.75 4.49 4.34 1jqiA1 SER 97 HB2 0.06 0.05 0.10 -0.04 3.95 4.11 1jqiA1 SER 97 HB3 0.09 -0.06 -0.18 -0.04 3.93 3.74 1jqiA1 LEU 98 H 0.01 0.33 0.04 -0.55 8.37 8.20 1jqiA1 LEU 98 HA -0.20 0.13 0.67 -0.75 4.35 4.20 1jqiA1 LEU 98 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 1jqiA1 LEU 98 HB3 -0.10 -0.04 -0.10 -0.04 1.64 1.37 1jqiA1 LEU 98 HG -1.27 -0.01 -0.02 -0.04 1.64 0.30 1jqiA1 LEU 98 HD13 -0.23 0.02 -0.16 -0.04 0.93 0.52 1jqiA1 LEU 98 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.69 1jqiA1 TYR 99 H 0.18 0.41 -0.10 -0.55 8.29 8.23 1jqiA1 TYR 99 HA 0.09 0.14 0.71 -0.75 4.56 4.76 1jqiA1 TYR 99 HB2 0.07 -0.09 -0.14 -0.04 3.06 2.86 1jqiA1 TYR 99 HB3 0.04 0.14 0.23 -0.04 2.98 3.35 1jqiA1 TYR 99 HD2 -0.02 0.06 0.01 -0.04 7.15 7.15 1jqiA1 TYR 99 HE2 -0.37 0.08 -0.13 -0.04 6.85 6.39 1jqiA1 LEU 100 H 0.14 0.59 0.15 -0.55 8.37 8.71 1jqiA1 LEU 100 HA -0.26 0.02 0.37 -0.75 4.35 3.72 1jqiA1 LEU 100 HB2 0.03 0.15 0.20 -0.04 1.64 1.97 1jqiA1 LEU 100 HB3 0.01 -0.11 0.05 -0.04 1.64 1.55 1jqiA1 LEU 100 HG 0.28 0.17 0.23 -0.04 1.64 2.27 1jqiA1 LEU 100 HD13 0.11 0.00 0.10 -0.04 0.93 1.10 1jqiA1 LEU 100 HD23 0.20 -0.01 0.04 -0.04 0.89 1.08 1jqiA1 GLY 101 H -0.01 0.21 -0.42 -0.55 8.43 7.66 1jqiA1 GLY 101 HA2 -0.03 -0.05 0.29 -0.51 4.01 3.71 1jqiA1 GLY 101 HA3 -0.01 0.27 0.29 -0.51 4.01 4.05 1jqiA1 PRO 102 HA 0.16 0.02 0.48 -0.51 4.44 4.59 1jqiA1 PRO 102 HB2 0.17 -0.04 -0.09 -0.04 2.28 2.29 1jqiA1 PRO 102 HB3 0.25 0.01 0.04 -0.04 2.02 2.28 1jqiA1 PRO 102 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 1jqiA1 PRO 102 HG3 0.23 0.11 0.06 -0.04 2.03 2.38 1jqiA1 PRO 102 HD2 -0.01 0.03 -0.76 -0.04 3.68 2.90 1jqiA1 PRO 102 HD3 0.05 0.16 0.02 -0.04 3.65 3.84 1jqiA1 ILE 103 H -0.11 0.43 -0.29 -0.55 8.25 7.72 1jqiA1 ILE 103 HA -0.07 -0.03 0.35 -0.75 4.18 3.67 1jqiA1 ILE 103 HB -0.18 0.12 -0.01 -0.04 1.89 1.78 1jqiA1 ILE 103 HG12 -0.30 -0.10 -0.09 -0.04 1.49 0.96 1jqiA1 ILE 103 HG13 -0.36 0.24 0.01 -0.04 1.21 1.07 1jqiA1 ILE 103 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 1jqiA1 ILE 103 HD13 -0.64 -0.02 -0.18 -0.04 0.88 0.01 1jqiA1 LEU 104 H -0.07 0.64 -0.18 -0.55 8.37 8.21 1jqiA1 LEU 104 HA -0.04 -0.00 0.37 -0.75 4.35 3.92 1jqiA1 LEU 104 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 1jqiA1 LEU 104 HB3 -0.07 0.17 0.08 -0.04 1.64 1.78 1jqiA1 LEU 104 HG -0.07 0.01 -0.21 -0.04 1.64 1.33 1jqiA1 LEU 104 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.87 1jqiA1 LEU 104 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1jqiA1 LYS 105 H -0.13 0.24 -0.34 -0.55 8.42 7.64 1jqiA1 LYS 105 HA -0.24 0.14 0.71 -0.75 4.32 4.17 1jqiA1 LYS 105 HB2 -0.28 0.02 0.03 -0.04 1.87 1.60 1jqiA1 LYS 105 HB3 -0.58 -0.00 0.08 -0.04 1.79 1.24 1jqiA1 LYS 105 HG2 -1.23 -0.02 -0.16 -0.04 1.46 0.01 1jqiA1 LYS 105 HG3 -0.40 -0.00 0.05 -0.04 1.46 1.06 1jqiA1 LYS 105 HD2 -0.23 0.01 -0.05 -0.04 1.69 1.38 1jqiA1 LYS 105 HD3 -0.45 -0.04 -0.08 -0.04 1.68 1.07 1jqiA1 LYS 105 HE2 -0.27 -0.03 -0.04 -0.04 2.99 2.61 1jqiA1 LYS 105 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.77 1jqiA1 PHE 106 H -0.04 0.56 0.02 -0.55 8.34 8.32 1jqiA1 PHE 106 HA -0.04 0.19 0.96 -0.75 4.62 4.98 1jqiA1 PHE 106 HB2 -0.08 0.08 -0.03 -0.04 3.15 3.09 1jqiA1 PHE 106 HB3 -0.07 -0.13 -0.00 -0.04 3.06 2.82 1jqiA1 PHE 106 HD2 -0.03 0.06 0.01 -0.04 7.28 7.28 1jqiA1 PHE 106 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 1jqiA1 PHE 106 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.15 1jqiA1 GLY 107 H 0.01 0.40 0.03 -0.55 8.43 8.32 1jqiA1 GLY 107 HA2 -0.00 -0.07 0.44 -0.51 4.01 3.87 1jqiA1 GLY 107 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 1jqiA1 SER 108 H 0.02 0.04 0.19 -0.55 8.46 8.17 1jqiA1 SER 108 HA 0.02 0.24 0.63 -0.75 4.49 4.63 1jqiA1 SER 108 HB2 0.03 -0.03 0.18 -0.04 3.95 4.09 1jqiA1 SER 108 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 1jqiA1 SER 109 H 0.03 0.19 0.15 -0.55 8.46 8.28 1jqiA1 SER 109 HA 0.03 0.14 0.33 -0.75 4.49 4.24 1jqiA1 SER 109 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 1jqiA1 SER 109 HB3 0.02 0.05 0.03 -0.04 3.93 4.00 1jqiA1 GLN 110 H 0.05 0.06 -0.19 -0.55 8.47 7.84 1jqiA1 GLN 110 HA 0.06 0.11 0.40 -0.75 4.36 4.17 1jqiA1 GLN 110 HB2 0.06 0.00 0.08 -0.04 2.15 2.25 1jqiA1 GLN 110 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 1jqiA1 GLN 110 HG2 0.07 0.02 -0.02 -0.04 2.40 2.42 1jqiA1 GLN 110 HG3 0.11 0.04 -0.18 -0.04 2.39 2.31 1jqiA1 GLN 110 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 1jqiA1 GLN 110 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 1jqiA1 GLN 111 H 0.10 0.04 -0.18 -0.55 8.47 7.89 1jqiA1 GLN 111 HA 0.42 0.06 0.37 -0.75 4.36 4.45 1jqiA1 GLN 111 HB2 0.06 -0.03 0.14 -0.04 2.15 2.29 1jqiA1 GLN 111 HB3 0.06 0.05 -0.00 -0.04 2.02 2.10 1jqiA1 GLN 111 HG2 0.14 0.09 0.02 -0.04 2.40 2.60 1jqiA1 GLN 111 HG3 0.11 -0.13 0.08 -0.04 2.39 2.41 1jqiA1 GLN 111 HE21 -0.09 0.38 -0.04 -0.04 6.97 7.18 1jqiA1 GLN 111 HE22 -0.04 0.14 0.02 -0.04 7.69 7.77 1jqiA1 LYS 112 H 0.09 0.57 -0.31 -0.55 8.42 8.22 1jqiA1 LYS 112 HA 0.09 0.02 0.29 -0.75 4.32 3.97 1jqiA1 LYS 112 HB2 0.05 0.14 0.07 -0.04 1.87 2.08 1jqiA1 LYS 112 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1jqiA1 LYS 112 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1jqiA1 LYS 112 HG3 0.03 0.17 -0.27 -0.04 1.46 1.35 1jqiA1 LYS 112 HD2 0.01 -0.12 -0.14 -0.04 1.69 1.40 1jqiA1 LYS 112 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.52 1jqiA1 LYS 112 HE2 -0.03 0.16 -0.02 -0.04 2.99 3.06 1jqiA1 LYS 112 HE3 -0.01 0.17 -0.25 -0.04 2.99 2.87 1jqiA1 GLN 113 H 0.08 0.38 -0.21 -0.55 8.47 8.18 1jqiA1 GLN 113 HA 0.06 0.04 0.48 -0.75 4.36 4.18 1jqiA1 GLN 113 HB2 0.05 0.09 0.17 -0.04 2.15 2.41 1jqiA1 GLN 113 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 1jqiA1 GLN 113 HG2 0.03 -0.01 0.01 -0.04 2.40 2.40 1jqiA1 GLN 113 HG3 0.04 0.20 0.07 -0.04 2.39 2.66 1jqiA1 GLN 113 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1jqiA1 GLN 113 HE22 0.03 -0.00 -0.12 -0.04 7.69 7.56 1jqiA1 GLN 114 H 0.10 0.38 -0.10 -0.55 8.47 8.31 1jqiA1 GLN 114 HA -0.05 0.22 0.92 -0.75 4.36 4.69 1jqiA1 GLN 114 HB2 -0.38 0.00 0.03 -0.04 2.15 1.77 1jqiA1 GLN 114 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 1jqiA1 GLN 114 HG2 0.09 0.14 -0.01 -0.04 2.40 2.58 1jqiA1 GLN 114 HG3 0.09 0.06 -0.01 -0.04 2.39 2.49 1jqiA1 GLN 114 HE21 0.24 -0.03 -0.09 -0.04 6.97 7.05 1jqiA1 GLN 114 HE22 0.27 -0.06 -0.17 -0.04 7.69 7.69 1jqiA1 TRP 115 H 0.28 0.49 -0.07 -0.55 7.97 8.12 1jqiA1 TRP 115 HA 0.23 0.23 0.91 -0.75 4.62 5.24 1jqiA1 TRP 115 HB2 -0.04 0.07 -0.03 -0.04 3.23 3.19 1jqiA1 TRP 115 HB3 -0.05 -0.05 -0.01 -0.04 3.23 3.08 1jqiA1 TRP 115 HD1 0.03 0.04 0.07 -0.04 7.22 7.32 1jqiA1 TRP 115 HE1 0.05 -0.05 -0.09 -0.04 10.20 10.07 1jqiA1 TRP 115 HE3 0.10 -0.00 -0.09 -0.04 7.59 7.55 1jqiA1 TRP 115 HZ2 0.07 -0.03 -0.08 -0.04 7.44 7.35 1jqiA1 TRP 115 HZ3 0.11 0.02 -0.31 -0.04 7.13 6.91 1jqiA1 TRP 115 HH2 0.08 0.02 -0.21 -0.04 7.19 7.03 1jqiA1 ILE 116 H 0.21 0.29 -0.08 -0.55 8.25 8.13 1jqiA1 ILE 116 HA 0.20 0.14 0.79 -0.75 4.18 4.56 1jqiA1 ILE 116 HB 0.10 0.28 0.24 -0.04 1.89 2.47 1jqiA1 ILE 116 HG12 0.08 -0.05 -0.04 -0.04 1.49 1.44 1jqiA1 ILE 116 HG13 0.03 -0.05 -0.05 -0.04 1.21 1.10 1jqiA1 ILE 116 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.79 1jqiA1 ILE 116 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1jqiA1 THR 117 H 0.13 0.26 0.10 -0.55 8.28 8.22 1jqiA1 THR 117 HA 0.09 0.22 0.33 -0.75 4.39 4.28 1jqiA1 THR 117 HB 0.06 0.18 0.11 -0.04 4.32 4.63 1jqiA1 THR 117 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1jqiA1 PRO 118 HA -0.05 0.04 0.46 -0.51 4.44 4.38 1jqiA1 PRO 118 HB2 -0.20 0.06 -0.15 -0.04 2.28 1.94 1jqiA1 PRO 118 HB3 -0.15 -0.04 0.05 -0.04 2.02 1.84 1jqiA1 PRO 118 HG2 0.02 0.26 -0.06 -0.04 2.03 2.21 1jqiA1 PRO 118 HG3 -0.01 -0.02 -0.04 -0.04 2.03 1.92 1jqiA1 PRO 118 HD2 0.35 0.07 -0.78 -0.04 3.68 3.28 1jqiA1 PRO 118 HD3 0.12 0.17 -0.17 -0.04 3.65 3.73 1jqiA1 PHE 119 H 0.37 0.73 -0.61 -0.55 8.34 8.28 1jqiA1 PHE 119 HA 0.06 0.14 0.91 -0.75 4.62 4.98 1jqiA1 PHE 119 HB2 0.29 0.14 0.08 -0.04 3.15 3.62 1jqiA1 PHE 119 HB3 0.13 -0.11 0.16 -0.04 3.06 3.20 1jqiA1 PHE 119 HD2 0.04 -0.08 -0.56 -0.04 7.28 6.63 1jqiA1 PHE 119 HE2 -0.02 -0.02 -0.21 -0.04 7.38 7.08 1jqiA1 PHE 119 HZ 0.06 0.08 -0.25 -0.04 7.32 7.17 1jqiA1 THR 120 H 0.09 0.19 -0.13 -0.55 8.28 7.88 1jqiA1 THR 120 HA 0.11 0.20 0.92 -0.75 4.39 4.87 1jqiA1 THR 120 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1jqiA1 THR 120 HG23 0.11 0.04 -0.29 -0.04 1.22 1.05 1jqiA1 ASN 121 H 0.03 0.00 0.02 -0.55 8.53 8.04 1jqiA1 ASN 121 HA 0.02 0.43 0.96 -0.75 4.76 5.42 1jqiA1 ASN 121 HB2 0.00 0.03 0.06 -0.04 2.88 2.94 1jqiA1 ASN 121 HB3 0.01 0.08 -0.07 -0.04 2.79 2.77 1jqiA1 ASN 121 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1jqiA1 ASN 121 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1jqiA1 GLY 122 H 0.04 0.14 -0.10 -0.55 8.43 7.96 1jqiA1 GLY 122 HA2 0.06 0.04 0.16 -0.51 4.01 3.77 1jqiA1 GLY 122 HA3 0.04 0.22 0.73 -0.51 4.01 4.49 1jqiA1 ASP 123 H -0.02 0.04 -0.18 -0.55 8.40 7.70 1jqiA1 ASP 123 HA -0.00 0.10 0.52 -0.75 4.63 4.49 1jqiA1 ASP 123 HB2 -0.07 -0.01 0.08 -0.04 2.71 2.67 1jqiA1 ASP 123 HB3 -0.07 0.04 -0.01 -0.04 2.70 2.62 1jqiA1 LYS 124 H -0.09 0.04 -0.03 -0.55 8.42 7.78 1jqiA1 LYS 124 HA -0.09 0.21 0.80 -0.75 4.32 4.49 1jqiA1 LYS 124 HB2 -0.86 0.19 0.06 -0.04 1.87 1.22 1jqiA1 LYS 124 HB3 -0.69 -0.01 -0.02 -0.04 1.79 1.02 1jqiA1 LYS 124 HG2 -0.21 0.08 -0.03 -0.04 1.46 1.26 1jqiA1 LYS 124 HG3 -0.25 -0.15 -0.41 -0.04 1.46 0.61 1jqiA1 LYS 124 HD2 -0.54 0.07 -0.03 -0.04 1.69 1.15 1jqiA1 LYS 124 HD3 -0.56 0.01 -0.05 -0.04 1.68 1.04 1jqiA1 LYS 124 HE2 -0.15 0.03 -0.00 -0.04 2.99 2.82 1jqiA1 LYS 124 HE3 -0.17 -0.06 -0.03 -0.04 2.99 2.69 1jqiA1 ILE 125 H 0.09 0.29 0.20 -0.55 8.25 8.27 1jqiA1 ILE 125 HA 0.26 0.22 0.92 -0.75 4.18 4.82 1jqiA1 ILE 125 HB 0.14 0.02 0.09 -0.04 1.89 2.09 1jqiA1 ILE 125 HG12 0.07 0.08 -0.04 -0.04 1.49 1.56 1jqiA1 ILE 125 HG13 0.08 0.02 -0.29 -0.04 1.21 0.98 1jqiA1 ILE 125 HG23 0.16 -0.00 -0.26 -0.04 0.93 0.78 1jqiA1 ILE 125 HD13 0.19 -0.03 -0.11 -0.04 0.88 0.90 1jqiA1 GLY 126 H -0.08 0.11 0.16 -0.55 8.43 8.07 1jqiA1 GLY 126 HA2 -0.32 0.22 0.96 -0.51 4.01 4.36 1jqiA1 GLY 126 HA3 -1.24 0.03 0.34 -0.51 4.01 2.62 1jqiA1 CYS 127 H -0.00 0.37 0.31 -0.55 8.50 8.63 1jqiA1 CYS 127 HA 0.16 0.11 0.56 -0.75 4.58 4.65 1jqiA1 CYS 127 HB2 0.16 -0.02 0.07 -0.04 2.97 3.14 1jqiA1 CYS 127 HB3 0.11 0.09 -0.20 -0.04 2.97 2.92 1jqiA1 PHE 128 H 0.30 0.23 0.15 -0.55 8.34 8.46 1jqiA1 PHE 128 HA 0.16 0.21 0.91 -0.75 4.62 5.15 1jqiA1 PHE 128 HB2 0.14 0.03 -0.20 -0.04 3.15 3.08 1jqiA1 PHE 128 HB3 0.11 -0.07 0.14 -0.04 3.06 3.19 1jqiA1 PHE 128 HD2 0.13 0.06 -0.01 -0.04 7.28 7.43 1jqiA1 PHE 128 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 1jqiA1 PHE 128 HZ -0.22 -0.02 0.01 -0.04 7.32 7.05 1jqiA1 ALA 129 H -0.11 0.75 0.20 -0.55 8.40 8.70 1jqiA1 ALA 129 HA 0.09 0.14 1.08 -0.75 4.34 4.90 1jqiA1 ALA 129 HB3 0.10 0.00 -0.04 -0.04 1.41 1.44 1jqiA1 LEU 130 H 0.03 0.07 0.12 -0.55 8.37 8.05 1jqiA1 LEU 130 HA 0.02 0.18 0.98 -0.75 4.35 4.77 1jqiA1 LEU 130 HB2 -0.54 0.02 -0.04 -0.04 1.64 1.03 1jqiA1 LEU 130 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1jqiA1 LEU 130 HG -0.04 0.03 -0.26 -0.04 1.64 1.33 1jqiA1 LEU 130 HD13 -0.36 0.01 -0.01 -0.04 0.93 0.52 1jqiA1 LEU 130 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1jqiA1 SER 131 H 0.13 -0.02 0.20 -0.55 8.46 8.23 1jqiA1 SER 131 HA 0.12 0.17 0.56 -0.75 4.49 4.59 1jqiA1 SER 131 HB2 0.33 0.19 0.12 -0.04 3.95 4.54 1jqiA1 SER 131 HB3 0.34 0.04 0.10 -0.04 3.93 4.37 1jqiA1 GLU 132 H 0.15 0.79 0.41 -0.55 8.60 9.41 1jqiA1 GLU 132 HA 0.07 0.04 0.86 -0.75 4.29 4.51 1jqiA1 GLU 132 HB2 0.08 -0.04 0.13 -0.04 2.09 2.22 1jqiA1 GLU 132 HB3 0.06 -0.02 0.24 -0.04 1.99 2.23 1jqiA1 GLU 132 HG2 0.08 0.22 0.19 -0.04 2.34 2.79 1jqiA1 GLU 132 HG3 0.08 0.15 -0.29 -0.04 2.34 2.24 1jqiA1 PRO 133 HA 0.03 0.07 0.38 -0.51 4.44 4.40 1jqiA1 PRO 133 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1jqiA1 PRO 133 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 1jqiA1 PRO 133 HG2 -0.04 0.06 0.01 -0.04 2.03 2.02 1jqiA1 PRO 133 HG3 -0.12 0.01 -0.04 -0.04 2.03 1.84 1jqiA1 PRO 133 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1jqiA1 PRO 133 HD3 -0.00 0.16 -0.05 -0.04 3.65 3.72 1jqiA1 GLY 134 H 0.05 0.11 -0.12 -0.55 8.43 7.92 1jqiA1 GLY 134 HA2 0.06 0.12 0.50 -0.51 4.01 4.18 1jqiA1 GLY 134 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 1jqiA1 ASN 135 H 0.11 0.26 -0.41 -0.55 8.53 7.94 1jqiA1 ASN 135 HA 0.09 -0.01 0.56 -0.75 4.76 4.64 1jqiA1 ASN 135 HB2 0.06 0.01 -0.03 -0.04 2.88 2.88 1jqiA1 ASN 135 HB3 0.06 0.10 -0.26 -0.04 2.79 2.65 1jqiA1 ASN 135 HD21 0.06 0.02 -0.33 -0.04 7.03 6.74 1jqiA1 ASN 135 HD22 0.07 0.58 -0.17 -0.04 7.74 8.17 1jqiA1 GLY 136 H 0.08 -0.07 0.07 -0.55 8.43 7.97 1jqiA1 GLY 136 HA2 0.12 0.19 0.81 -0.51 4.01 4.62 1jqiA1 GLY 136 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 1jqiA1 SER 137 H 0.05 0.10 0.15 -0.55 8.46 8.21 1jqiA1 SER 137 HA 0.03 0.10 0.48 -0.75 4.49 4.35 1jqiA1 SER 137 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1jqiA1 SER 137 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1jqiA1 ASP 138 H 0.05 0.01 -0.10 -0.55 8.40 7.81 1jqiA1 ASP 138 HA 0.06 0.10 0.46 -0.75 4.63 4.49 1jqiA1 ASP 138 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 1jqiA1 ASP 138 HB3 0.05 0.03 0.16 -0.04 2.70 2.89 1jqiA1 ALA 139 H 0.10 0.54 0.02 -0.55 8.40 8.52 1jqiA1 ALA 139 HA 0.07 0.13 0.14 -0.75 4.34 3.93 1jqiA1 ALA 139 HB3 0.11 0.02 0.02 -0.04 1.41 1.51 1jqiA1 GLY 140 H 0.18 0.08 -0.13 -0.55 8.43 8.01 1jqiA1 GLY 140 HA2 0.10 0.08 0.33 -0.51 4.01 4.02 1jqiA1 GLY 140 HA3 -0.11 -0.01 0.28 -0.51 4.01 3.66 1jqiA1 ALA 141 H 0.04 0.27 -0.70 -0.55 8.40 7.46 1jqiA1 ALA 141 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1jqiA1 ALA 141 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1jqiA1 ALA 142 H 0.04 0.25 -0.74 -0.55 8.40 7.40 1jqiA1 ALA 142 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 1jqiA1 ALA 142 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1jqiA1 SER 143 H 0.04 0.05 0.27 -0.55 8.46 8.27 1jqiA1 SER 143 HA 0.02 0.18 0.81 -0.75 4.49 4.75 1jqiA1 SER 143 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 1jqiA1 SER 143 HB3 0.03 -0.06 0.12 -0.04 3.93 3.98 1jqiA1 THR 144 H 0.03 0.01 0.15 -0.55 8.28 7.92 1jqiA1 THR 144 HA 0.01 0.12 0.71 -0.75 4.39 4.48 1jqiA1 THR 144 HB -0.00 0.06 0.13 -0.04 4.32 4.47 1jqiA1 THR 144 HG23 -0.13 0.01 -0.33 -0.04 1.22 0.72 1jqiA1 THR 145 H -0.03 0.60 0.47 -0.55 8.28 8.77 1jqiA1 THR 145 HA -0.02 0.20 1.12 -0.75 4.39 4.93 1jqiA1 THR 145 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1jqiA1 THR 145 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 1jqiA1 ALA 146 H -0.01 0.63 0.19 -0.55 8.40 8.66 1jqiA1 ALA 146 HA -0.13 0.30 0.75 -0.75 4.34 4.51 1jqiA1 ALA 146 HB3 -0.39 -0.01 -0.21 -0.04 1.41 0.76 1jqiA1 ARG 147 H 0.05 0.59 0.25 -0.55 8.46 8.80 1jqiA1 ARG 147 HA 0.13 0.16 0.92 -0.75 4.34 4.80 1jqiA1 ARG 147 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1jqiA1 ARG 147 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 1jqiA1 ARG 147 HG2 0.04 0.01 -0.05 -0.04 1.67 1.63 1jqiA1 ARG 147 HG3 0.02 0.03 -0.04 -0.04 1.67 1.64 1jqiA1 ARG 147 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1jqiA1 ARG 147 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1jqiA1 GLU 148 H 0.05 0.16 0.20 -0.55 8.60 8.46 1jqiA1 GLU 148 HA -0.45 0.21 0.85 -0.75 4.29 4.14 1jqiA1 GLU 148 HB2 -0.67 -0.01 0.05 -0.04 2.09 1.42 1jqiA1 GLU 148 HB3 -1.03 0.04 0.05 -0.04 1.99 1.00 1jqiA1 GLU 148 HG2 -0.01 0.00 0.20 -0.04 2.34 2.48 1jqiA1 GLU 148 HG3 -0.14 -0.03 0.12 -0.04 2.34 2.25 1jqiA1 GLU 149 H -0.30 0.89 0.22 -0.55 8.60 8.87 1jqiA1 GLU 149 HA -0.11 0.19 0.88 -0.75 4.29 4.49 1jqiA1 GLU 149 HB2 -0.09 0.03 0.01 -0.04 2.09 2.00 1jqiA1 GLU 149 HB3 -0.07 -0.03 0.15 -0.04 1.99 2.00 1jqiA1 GLU 149 HG2 -0.05 0.06 -0.15 -0.04 2.34 2.16 1jqiA1 GLU 149 HG3 -0.05 0.02 -0.34 -0.04 2.34 1.93 1jqiA1 GLY 150 H -0.20 0.19 -0.14 -0.55 8.43 7.73 1jqiA1 GLY 150 HA2 -0.13 0.04 0.37 -0.51 4.01 3.79 1jqiA1 GLY 150 HA3 -0.10 0.12 0.62 -0.51 4.01 4.14 1jqiA1 ASP 151 H -0.10 0.33 0.18 -0.55 8.40 8.27 1jqiA1 ASP 151 HA -0.12 0.21 0.94 -0.75 4.63 4.91 1jqiA1 ASP 151 HB2 -0.03 -0.03 0.23 -0.04 2.71 2.84 1jqiA1 ASP 151 HB3 -0.05 0.01 0.06 -0.04 2.70 2.68 1jqiA1 SER 152 H -0.25 0.17 -0.44 -0.55 8.46 7.40 1jqiA1 SER 152 HA -0.07 0.01 0.49 -0.75 4.49 4.16 1jqiA1 SER 152 HB2 0.01 0.22 0.04 -0.04 3.95 4.18 1jqiA1 SER 152 HB3 -0.02 0.03 -0.24 -0.04 3.93 3.66 1jqiA1 TRP 153 H 0.18 0.65 0.21 -0.55 7.97 8.46 1jqiA1 TRP 153 HA -0.07 0.22 0.97 -0.75 4.62 4.99 1jqiA1 TRP 153 HB2 -0.26 0.02 -0.08 -0.04 3.23 2.86 1jqiA1 TRP 153 HB3 -0.34 -0.01 -0.15 -0.04 3.23 2.69 1jqiA1 TRP 153 HD1 0.06 0.17 -0.28 -0.04 7.22 7.13 1jqiA1 TRP 153 HE1 0.12 0.37 0.08 -0.04 10.20 10.74 1jqiA1 TRP 153 HE3 -0.03 0.02 -0.54 -0.04 7.59 7.00 1jqiA1 TRP 153 HZ2 0.07 0.04 -0.04 -0.04 7.44 7.47 1jqiA1 TRP 153 HZ3 0.08 0.03 -0.08 -0.04 7.13 7.12 1jqiA1 TRP 153 HH2 0.06 -0.02 -0.03 -0.04 7.19 7.16 1jqiA1 VAL 154 H 0.10 0.64 0.25 -0.55 8.24 8.67 1jqiA1 VAL 154 HA 0.00 0.33 0.85 -0.75 4.13 4.55 1jqiA1 VAL 154 HB 0.01 -0.09 0.09 -0.04 2.12 2.08 1jqiA1 VAL 154 HG13 0.00 0.00 -0.28 -0.04 0.97 0.65 1jqiA1 VAL 154 HG23 -0.00 0.01 -0.26 -0.04 0.95 0.65 1jqiA1 LEU 155 H -0.07 0.86 0.18 -0.55 8.37 8.79 1jqiA1 LEU 155 HA -0.18 0.38 0.97 -0.75 4.35 4.77 1jqiA1 LEU 155 HB2 -0.27 0.04 0.04 -0.04 1.64 1.41 1jqiA1 LEU 155 HB3 -0.57 -0.02 -0.13 -0.04 1.64 0.87 1jqiA1 LEU 155 HG -0.60 0.02 -0.21 -0.04 1.64 0.81 1jqiA1 LEU 155 HD13 -0.40 -0.02 -0.37 -0.04 0.93 0.10 1jqiA1 LEU 155 HD23 -0.70 0.00 -0.23 -0.04 0.89 -0.08 1jqiA1 ASN 156 H -0.09 0.66 0.33 -0.55 8.53 8.88 1jqiA1 ASN 156 HA 0.07 0.19 0.72 -0.75 4.76 4.99 1jqiA1 ASN 156 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 1jqiA1 ASN 156 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 1jqiA1 ASN 156 HD21 0.01 -0.01 -0.16 -0.04 7.03 6.84 1jqiA1 ASN 156 HD22 -0.00 0.07 -0.25 -0.04 7.74 7.51 1jqiA1 GLY 157 H 0.11 0.63 0.38 -0.55 8.43 9.00 1jqiA1 GLY 157 HA2 0.05 0.01 0.39 -0.51 4.01 3.96 1jqiA1 GLY 157 HA3 0.06 0.12 0.94 -0.51 4.01 4.61 1jqiA1 THR 158 H 0.06 0.14 0.22 -0.55 8.28 8.16 1jqiA1 THR 158 HA 0.08 0.34 1.30 -0.75 4.39 5.36 1jqiA1 THR 158 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 1jqiA1 THR 158 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.96 1jqiA1 LYS 159 H 0.07 0.68 0.40 -0.55 8.42 9.01 1jqiA1 LYS 159 HA 0.09 0.25 0.93 -0.75 4.32 4.83 1jqiA1 LYS 159 HB2 0.24 0.05 0.11 -0.04 1.87 2.23 1jqiA1 LYS 159 HB3 0.11 -0.08 -0.01 -0.04 1.79 1.78 1jqiA1 LYS 159 HG2 0.17 -0.03 -0.09 -0.04 1.46 1.46 1jqiA1 LYS 159 HG3 0.12 0.08 -0.14 -0.04 1.46 1.48 1jqiA1 LYS 159 HD2 0.10 0.02 -0.07 -0.04 1.69 1.70 1jqiA1 LYS 159 HD3 0.13 -0.07 -0.18 -0.04 1.68 1.52 1jqiA1 LYS 159 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1jqiA1 LYS 159 HE3 0.09 -0.08 -0.41 -0.04 2.99 2.55 1jqiA1 ALA 160 H 0.09 0.75 0.13 -0.55 8.40 8.83 1jqiA1 ALA 160 HA -0.13 0.12 1.01 -0.75 4.34 4.58 1jqiA1 ALA 160 HB3 -0.36 0.00 -0.29 -0.04 1.41 0.71 1jqiA1 TRP 161 H -0.33 0.09 -0.11 -0.55 7.97 7.08 1jqiA1 TRP 161 HA 0.09 -0.00 0.15 -0.75 4.62 4.10 1jqiA1 TRP 161 HB2 0.10 0.11 0.12 -0.04 3.23 3.53 1jqiA1 TRP 161 HB3 0.10 -0.01 0.10 -0.04 3.23 3.38 1jqiA1 TRP 161 HD1 0.07 0.05 -0.36 -0.04 7.22 6.94 1jqiA1 TRP 161 HE1 0.05 0.07 -0.15 -0.04 10.20 10.12 1jqiA1 TRP 161 HE3 0.06 0.01 -0.08 -0.04 7.59 7.54 1jqiA1 TRP 161 HZ2 0.03 0.03 -0.05 -0.04 7.44 7.41 1jqiA1 TRP 161 HZ3 0.03 0.03 -0.06 -0.04 7.13 7.09 1jqiA1 TRP 161 HH2 0.02 0.02 -0.04 -0.04 7.19 7.16 1jqiA1 ILE 162 H 0.16 0.67 -0.04 -0.55 8.25 8.50 1jqiA1 ILE 162 HA 0.23 0.17 0.72 -0.75 4.18 4.54 1jqiA1 ILE 162 HB 0.13 -0.04 0.02 -0.04 1.89 1.97 1jqiA1 ILE 162 HG12 0.10 0.03 -0.17 -0.04 1.49 1.41 1jqiA1 ILE 162 HG13 0.10 -0.02 -0.18 -0.04 1.21 1.07 1jqiA1 ILE 162 HG23 0.15 0.07 -0.22 -0.04 0.93 0.89 1jqiA1 ILE 162 HD13 0.17 0.03 -0.26 -0.04 0.88 0.78 1jqiA1 THR 163 H 0.21 0.19 0.29 -0.55 8.28 8.42 1jqiA1 THR 163 HA 0.20 0.40 0.70 -0.75 4.39 4.93 1jqiA1 THR 163 HB 0.16 -0.03 0.17 -0.04 4.32 4.57 1jqiA1 THR 163 HG23 0.16 0.01 -0.08 -0.04 1.22 1.28 1jqiA1 ASN 164 H 0.19 0.38 0.28 -0.55 8.53 8.83 1jqiA1 ASN 164 HA 0.17 -0.05 0.35 -0.75 4.76 4.48 1jqiA1 ASN 164 HB2 0.14 0.36 0.29 -0.04 2.88 3.63 1jqiA1 ASN 164 HB3 0.11 -0.00 0.06 -0.04 2.79 2.92 1jqiA1 ASN 164 HD21 0.16 0.03 0.09 -0.04 7.03 7.27 1jqiA1 ASN 164 HD22 0.13 0.39 0.07 -0.04 7.74 8.29 1jqiA1 SER 165 H 0.18 0.32 -0.66 -0.55 8.46 7.76 1jqiA1 SER 165 HA 0.07 0.09 0.15 -0.75 4.49 4.05 1jqiA1 SER 165 HB2 0.06 0.03 -0.16 -0.04 3.95 3.84 1jqiA1 SER 165 HB3 0.14 0.02 -0.11 -0.04 3.93 3.93 1jqiA1 TRP 166 H 0.39 -0.02 -0.37 -0.55 7.97 7.42 1jqiA1 TRP 166 HA -0.03 0.21 0.57 -0.75 4.62 4.61 1jqiA1 TRP 166 HB2 -0.01 -0.10 -0.01 -0.04 3.23 3.07 1jqiA1 TRP 166 HB3 -0.04 0.06 0.08 -0.04 3.23 3.29 1jqiA1 TRP 166 HD1 0.01 -0.14 -0.24 -0.04 7.22 6.81 1jqiA1 TRP 166 HE1 -0.01 0.25 -0.18 -0.04 10.20 10.22 1jqiA1 TRP 166 HE3 -0.02 0.02 0.04 -0.04 7.59 7.59 1jqiA1 TRP 166 HZ2 -0.01 0.11 -0.07 -0.04 7.44 7.43 1jqiA1 TRP 166 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.09 1jqiA1 TRP 166 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.11 1jqiA1 GLU 167 H 0.04 0.41 -0.34 -0.55 8.60 8.17 1jqiA1 GLU 167 HA -0.10 0.23 0.92 -0.75 4.29 4.60 1jqiA1 GLU 167 HB2 -0.33 -0.04 -0.02 -0.04 2.09 1.66 1jqiA1 GLU 167 HB3 -0.51 0.01 0.08 -0.04 1.99 1.52 1jqiA1 GLU 167 HG2 -1.40 -0.03 -0.06 -0.04 2.34 0.80 1jqiA1 GLU 167 HG3 -0.26 0.18 -0.29 -0.04 2.34 1.93 1jqiA1 ALA 168 H 0.01 0.20 -0.00 -0.55 8.40 8.05 1jqiA1 ALA 168 HA 0.04 0.16 0.61 -0.75 4.34 4.40 1jqiA1 ALA 168 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.31 1jqiA1 SER 169 H 0.17 0.42 0.34 -0.55 8.46 8.84 1jqiA1 SER 169 HA 0.07 0.42 0.95 -0.75 4.49 5.17 1jqiA1 SER 169 HB2 0.17 -0.05 0.07 -0.04 3.95 4.10 1jqiA1 SER 169 HB3 0.06 -0.01 0.22 -0.04 3.93 4.16 1jqiA1 ALA 170 H 0.09 0.20 0.09 -0.55 8.40 8.24 1jqiA1 ALA 170 HA 0.25 0.22 0.52 -0.75 4.34 4.57 1jqiA1 ALA 170 HB3 0.27 0.03 -0.07 -0.04 1.41 1.59 1jqiA1 THR 171 H 0.16 0.60 0.28 -0.55 8.28 8.77 1jqiA1 THR 171 HA 0.14 0.13 0.80 -0.75 4.39 4.70 1jqiA1 THR 171 HB 0.09 0.03 -0.34 -0.04 4.32 4.07 1jqiA1 THR 171 HG23 0.14 0.02 -0.23 -0.04 1.22 1.11 1jqiA1 VAL 172 H 0.14 0.44 0.25 -0.55 8.24 8.52 1jqiA1 VAL 172 HA -0.21 0.30 0.92 -0.75 4.13 4.38 1jqiA1 VAL 172 HB 0.14 -0.04 0.28 -0.04 2.12 2.46 1jqiA1 VAL 172 HG13 -0.38 -0.02 -0.14 -0.04 0.97 0.40 1jqiA1 VAL 172 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.89 1jqiA1 VAL 173 H -0.25 0.67 0.25 -0.55 8.24 8.36 1jqiA1 VAL 173 HA -0.15 0.23 1.04 -0.75 4.13 4.50 1jqiA1 VAL 173 HB -0.00 -0.04 -0.15 -0.04 2.12 1.89 1jqiA1 VAL 173 HG13 -0.22 0.03 -0.14 -0.04 0.97 0.61 1jqiA1 VAL 173 HG23 -0.17 0.01 -0.22 -0.04 0.95 0.52 1jqiA1 PHE 174 H 0.06 0.53 0.28 -0.55 8.34 8.65 1jqiA1 PHE 174 HA -0.11 0.26 0.98 -0.75 4.62 4.99 1jqiA1 PHE 174 HB2 -0.12 0.05 0.20 -0.04 3.15 3.24 1jqiA1 PHE 174 HB3 -0.09 -0.06 -0.08 -0.04 3.06 2.79 1jqiA1 PHE 174 HD2 -0.29 0.05 -0.22 -0.04 7.28 6.77 1jqiA1 PHE 174 HE2 -0.70 0.01 -0.12 -0.04 7.38 6.53 1jqiA1 PHE 174 HZ 0.05 0.04 -0.18 -0.04 7.32 7.20 1jqiA1 ALA 175 H 0.06 0.62 0.27 -0.55 8.40 8.80 1jqiA1 ALA 175 HA 0.01 0.21 0.81 -0.75 4.34 4.62 1jqiA1 ALA 175 HB3 -0.10 -0.01 -0.38 -0.04 1.41 0.88 1jqiA1 SER 176 H 0.01 0.89 0.28 -0.55 8.46 9.09 1jqiA1 SER 176 HA 0.03 0.12 0.76 -0.75 4.49 4.64 1jqiA1 SER 176 HB2 0.02 0.14 0.00 -0.04 3.95 4.07 1jqiA1 SER 176 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1jqiA1 THR 177 H 0.03 0.52 0.36 -0.55 8.28 8.63 1jqiA1 THR 177 HA 0.09 0.32 0.99 -0.75 4.39 5.03 1jqiA1 THR 177 HB 0.16 -0.01 0.10 -0.04 4.32 4.52 1jqiA1 THR 177 HG23 0.04 0.05 -0.13 -0.04 1.22 1.13 1jqiA1 ASP 178 H 0.03 0.33 0.09 -0.55 8.40 8.30 1jqiA1 ASP 178 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1jqiA1 ASP 178 HB2 0.04 0.16 -0.13 -0.04 2.71 2.74 1jqiA1 ASP 178 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 1jqiA1 ARG 179 H 0.02 0.23 0.07 -0.55 8.46 8.23 1jqiA1 ARG 179 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1jqiA1 ARG 179 HB2 0.00 0.04 0.09 -0.04 1.90 1.99 1jqiA1 ARG 179 HB3 0.01 0.07 0.10 -0.04 1.80 1.94 1jqiA1 ARG 179 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1jqiA1 ARG 179 HG3 0.01 0.01 -0.08 -0.04 1.67 1.56 1jqiA1 ARG 179 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1jqiA1 ARG 179 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1jqiA1 SER 180 H 0.01 0.09 -0.20 -0.55 8.46 7.81 1jqiA1 SER 180 HA -0.00 0.13 0.46 -0.75 4.49 4.33 1jqiA1 SER 180 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1jqiA1 SER 180 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1jqiA1 ARG 181 H -0.01 0.32 -0.44 -0.55 8.46 7.78 1jqiA1 ARG 181 HA -0.02 0.22 0.82 -0.75 4.34 4.61 1jqiA1 ARG 181 HB2 -0.01 0.08 -0.18 -0.04 1.90 1.75 1jqiA1 ARG 181 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1jqiA1 ARG 181 HG2 -0.00 -0.13 -0.32 -0.04 1.67 1.17 1jqiA1 ARG 181 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 1jqiA1 ARG 181 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1jqiA1 ARG 181 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.08 1jqiA1 GLN 182 H -0.02 0.33 -0.23 -0.55 8.47 8.00 1jqiA1 GLN 182 HA -0.03 0.15 0.36 -0.75 4.36 4.09 1jqiA1 GLN 182 HB2 -0.06 0.07 -0.08 -0.04 2.15 2.04 1jqiA1 GLN 182 HB3 -0.06 -0.03 0.16 -0.04 2.02 2.05 1jqiA1 GLN 182 HG2 -0.02 0.06 0.03 -0.04 2.40 2.43 1jqiA1 GLN 182 HG3 -0.03 0.04 -0.19 -0.04 2.39 2.17 1jqiA1 GLN 182 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1jqiA1 GLN 182 HE22 -0.02 0.07 -0.08 -0.04 7.69 7.61 1jqiA1 ASN 183 H -0.12 0.14 0.19 -0.55 8.53 8.20 1jqiA1 ASN 183 HA -0.13 0.15 0.47 -0.75 4.76 4.49 1jqiA1 ASN 183 HB2 -0.81 -0.05 0.20 -0.04 2.88 2.19 1jqiA1 ASN 183 HB3 -0.29 -0.04 0.15 -0.04 2.79 2.57 1jqiA1 ASN 183 HD21 -0.29 0.03 -0.04 -0.04 7.03 6.69 1jqiA1 ASN 183 HD22 -0.84 -0.05 -0.01 -0.04 7.74 6.80 1jqiA1 LYS 184 H -0.08 0.49 -0.78 -0.55 8.42 7.49 1jqiA1 LYS 184 HA -0.05 0.14 0.90 -0.75 4.32 4.55 1jqiA1 LYS 184 HB2 -0.08 -0.06 0.03 -0.04 1.87 1.72 1jqiA1 LYS 184 HB3 -0.04 0.05 0.06 -0.04 1.79 1.82 1jqiA1 LYS 184 HG2 -0.02 -0.00 0.16 -0.04 1.46 1.56 1jqiA1 LYS 184 HG3 -0.03 0.01 0.16 -0.04 1.46 1.56 1jqiA1 LYS 184 HD2 -0.03 -0.00 0.04 -0.04 1.69 1.66 1jqiA1 LYS 184 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1jqiA1 LYS 184 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.90 1jqiA1 LYS 184 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 1jqiA1 GLY 185 H -0.03 0.69 -0.25 -0.55 8.43 8.29 1jqiA1 GLY 185 HA2 -0.01 0.16 0.85 -0.51 4.01 4.51 1jqiA1 GLY 185 HA3 -0.00 0.21 0.41 -0.51 4.01 4.11 1jqiA1 ILE 186 H 0.00 0.22 -0.27 -0.55 8.25 7.66 1jqiA1 ILE 186 HA 0.02 0.27 1.07 -0.75 4.18 4.78 1jqiA1 ILE 186 HB 0.09 -0.11 -0.05 -0.04 1.89 1.77 1jqiA1 ILE 186 HG12 0.04 0.06 -0.24 -0.04 1.49 1.32 1jqiA1 ILE 186 HG13 0.02 0.02 -0.30 -0.04 1.21 0.90 1jqiA1 ILE 186 HG23 0.13 0.01 -0.30 -0.04 0.93 0.73 1jqiA1 ILE 186 HD13 0.09 0.04 -0.08 -0.04 0.88 0.89 1jqiA1 SER 187 H -0.04 0.87 0.35 -0.55 8.46 9.10 1jqiA1 SER 187 HA -0.25 -0.01 0.96 -0.75 4.49 4.43 1jqiA1 SER 187 HB2 -0.43 0.08 -0.04 -0.04 3.95 3.52 1jqiA1 SER 187 HB3 -0.82 0.18 -0.02 -0.04 3.93 3.23 1jqiA1 ALA 188 H -0.54 0.24 0.14 -0.55 8.40 7.69 1jqiA1 ALA 188 HA -0.80 0.29 0.87 -0.75 4.34 3.94 1jqiA1 ALA 188 HB3 -0.56 0.03 -0.00 -0.04 1.41 0.84 1jqiA1 PHE 189 H -0.46 0.64 0.32 -0.55 8.34 8.29 1jqiA1 PHE 189 HA -0.42 0.23 0.94 -0.75 4.62 4.61 1jqiA1 PHE 189 HB2 -0.39 -0.04 -0.10 -0.04 3.15 2.58 1jqiA1 PHE 189 HB3 -0.35 0.08 -0.19 -0.04 3.06 2.56 1jqiA1 PHE 189 HD2 -0.55 0.07 -0.28 -0.04 7.28 6.48 1jqiA1 PHE 189 HE2 -1.74 -0.01 -0.21 -0.04 7.38 5.38 1jqiA1 PHE 189 HZ -1.13 -0.03 -0.20 -0.04 7.32 5.92 1jqiA1 LEU 190 H -0.29 0.69 0.24 -0.55 8.37 8.47 1jqiA1 LEU 190 HA -0.46 0.19 0.87 -0.75 4.35 4.20 1jqiA1 LEU 190 HB2 -1.00 -0.01 0.19 -0.04 1.64 0.77 1jqiA1 LEU 190 HB3 -2.30 0.01 -0.02 -0.04 1.64 -0.72 1jqiA1 LEU 190 HG -0.57 -0.01 -0.12 -0.04 1.64 0.90 1jqiA1 LEU 190 HD13 -1.18 -0.01 -0.07 -0.04 0.93 -0.37 1jqiA1 LEU 190 HD23 -0.53 0.01 -0.11 -0.04 0.89 0.22 1jqiA1 VAL 191 H -0.11 0.61 0.31 -0.55 8.24 8.50 1jqiA1 VAL 191 HA 0.13 0.22 0.95 -0.75 4.13 4.68 1jqiA1 VAL 191 HB 0.12 -0.08 -0.03 -0.04 2.12 2.09 1jqiA1 VAL 191 HG13 0.21 0.06 -0.21 -0.04 0.97 0.99 1jqiA1 VAL 191 HG23 -0.06 -0.01 -0.36 -0.04 0.95 0.48 1jqiA1 PRO 192 HA 0.38 0.16 0.65 -0.51 4.44 5.13 1jqiA1 PRO 192 HB2 0.13 0.14 -0.00 -0.04 2.28 2.50 1jqiA1 PRO 192 HB3 0.21 -0.01 0.08 -0.04 2.02 2.25 1jqiA1 PRO 192 HG2 0.16 0.04 0.04 -0.04 2.03 2.23 1jqiA1 PRO 192 HG3 0.20 -0.01 0.08 -0.04 2.03 2.25 1jqiA1 PRO 192 HD2 0.24 0.07 0.22 -0.04 3.68 4.17 1jqiA1 PRO 192 HD3 0.62 0.12 0.09 -0.04 3.65 4.44 1jqiA1 MET 193 H 0.15 0.63 -0.01 -0.55 8.47 8.69 1jqiA1 MET 193 HA 0.03 -0.02 0.61 -0.75 4.52 4.39 1jqiA1 MET 193 HB2 0.06 -0.06 -0.35 -0.04 2.15 1.76 1jqiA1 MET 193 HB3 -0.02 0.04 -0.16 -0.04 2.03 1.86 1jqiA1 MET 193 HG2 0.02 -0.01 -0.32 -0.04 2.63 2.28 1jqiA1 MET 193 HG3 0.11 0.01 -0.84 -0.04 2.56 1.79 1jqiA1 MET 193 HE3 -0.05 -0.00 -0.16 -0.04 2.10 1.85 1jqiA1 PRO 194 HA -0.03 0.07 0.30 -0.51 4.44 4.27 1jqiA1 PRO 194 HB2 -0.03 -0.01 -0.07 -0.04 2.28 2.13 1jqiA1 PRO 194 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 1jqiA1 PRO 194 HG2 -0.05 -0.01 0.05 -0.04 2.03 1.98 1jqiA1 PRO 194 HG3 -0.07 0.06 0.00 -0.04 2.03 1.98 1jqiA1 PRO 194 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 1jqiA1 PRO 194 HD3 -0.02 0.22 0.48 -0.04 3.65 4.28 1jqiA1 THR 195 H -0.02 0.30 0.15 -0.55 8.28 8.16 1jqiA1 THR 195 HA 0.03 0.08 0.46 -0.75 4.39 4.20 1jqiA1 THR 195 HB 0.08 0.23 -0.24 -0.04 4.32 4.35 1jqiA1 THR 195 HG23 0.08 -0.03 -0.20 -0.04 1.22 1.03 1jqiA1 PRO 196 HA -0.00 -0.01 0.53 -0.51 4.44 4.45 1jqiA1 PRO 196 HB2 0.02 0.04 0.14 -0.04 2.28 2.44 1jqiA1 PRO 196 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1jqiA1 PRO 196 HG2 0.01 0.04 0.10 -0.04 2.03 2.15 1jqiA1 PRO 196 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1jqiA1 PRO 196 HD2 0.03 0.16 0.23 -0.04 3.68 4.06 1jqiA1 PRO 196 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 1jqiA1 GLY 197 H -0.01 0.11 0.20 -0.55 8.43 8.18 1jqiA1 GLY 197 HA2 0.00 0.03 0.37 -0.51 4.01 3.91 1jqiA1 GLY 197 HA3 0.04 0.17 0.64 -0.51 4.01 4.35 1jqiA1 LEU 198 H -0.03 0.42 -0.14 -0.55 8.37 8.07 1jqiA1 LEU 198 HA -0.25 0.23 0.94 -0.75 4.35 4.53 1jqiA1 LEU 198 HB2 -0.01 0.03 -0.10 -0.04 1.64 1.52 1jqiA1 LEU 198 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.53 1jqiA1 LEU 198 HG -0.50 -0.04 -0.17 -0.04 1.64 0.89 1jqiA1 LEU 198 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.68 1jqiA1 LEU 198 HD23 -0.42 -0.04 -0.22 -0.04 0.89 0.17 1jqiA1 THR 199 H -0.26 0.61 0.32 -0.55 8.28 8.40 1jqiA1 THR 199 HA -0.17 0.17 0.92 -0.75 4.39 4.57 1jqiA1 THR 199 HB -0.12 -0.05 0.05 -0.04 4.32 4.16 1jqiA1 THR 199 HG23 -0.09 0.01 -0.11 -0.04 1.22 0.99 1jqiA1 LEU 200 H -0.24 0.18 0.15 -0.55 8.37 7.90 1jqiA1 LEU 200 HA -0.20 0.21 0.91 -0.75 4.35 4.52 1jqiA1 LEU 200 HB2 -0.70 -0.03 0.08 -0.04 1.64 0.94 1jqiA1 LEU 200 HB3 -0.63 0.05 -0.03 -0.04 1.64 0.99 1jqiA1 LEU 200 HG -0.41 -0.05 -0.08 -0.04 1.64 1.06 1jqiA1 LEU 200 HD13 -0.91 0.00 -0.11 -0.04 0.93 -0.13 1jqiA1 LEU 200 HD23 -0.25 -0.00 -0.20 -0.04 0.89 0.41 1jqiA1 GLY 201 H 0.01 0.60 0.19 -0.55 8.43 8.69 1jqiA1 GLY 201 HA2 0.05 0.09 0.49 -0.51 4.01 4.12 1jqiA1 GLY 201 HA3 0.05 -0.14 0.37 -0.51 4.01 3.78 1jqiA1 LYS 202 H 0.09 0.05 0.15 -0.55 8.42 8.15 1jqiA1 LYS 202 HA 0.28 0.10 0.49 -0.75 4.32 4.43 1jqiA1 LYS 202 HB2 0.06 -0.06 0.15 -0.04 1.87 1.98 1jqiA1 LYS 202 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1jqiA1 LYS 202 HG2 0.08 0.00 0.07 -0.04 1.46 1.57 1jqiA1 LYS 202 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1jqiA1 LYS 202 HD2 -0.05 0.13 0.02 -0.04 1.69 1.75 1jqiA1 LYS 202 HD3 -0.10 -0.30 0.20 -0.04 1.68 1.44 1jqiA1 LYS 202 HE2 -0.11 0.04 0.04 -0.04 2.99 2.92 1jqiA1 LYS 202 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 1jqiA1 LYS 203 H -0.26 0.10 0.16 -0.55 8.42 7.86 1jqiA1 LYS 203 HA -0.13 0.07 0.46 -0.75 4.32 3.97 1jqiA1 LYS 203 HB2 -0.40 -0.03 0.14 -0.04 1.87 1.53 1jqiA1 LYS 203 HB3 -0.24 0.14 0.00 -0.04 1.79 1.66 1jqiA1 LYS 203 HG2 -0.79 -0.12 0.02 -0.04 1.46 0.53 1jqiA1 LYS 203 HG3 -2.00 -0.00 0.05 -0.04 1.46 -0.54 1jqiA1 LYS 203 HD2 -0.62 0.01 0.04 -0.04 1.69 1.07 1jqiA1 LYS 203 HD3 -0.34 0.11 0.02 -0.04 1.68 1.43 1jqiA1 LYS 203 HE2 -0.41 -0.12 -0.01 -0.04 2.99 2.41 1jqiA1 LYS 203 HE3 -1.31 -0.00 0.01 -0.04 2.99 1.65 1jqiA1 GLU 204 H 0.02 0.47 0.37 -0.55 8.60 8.91 1jqiA1 GLU 204 HA 0.03 0.04 0.54 -0.75 4.29 4.15 1jqiA1 GLU 204 HB2 0.14 -0.04 0.07 -0.04 2.09 2.22 1jqiA1 GLU 204 HB3 0.16 -0.01 -0.08 -0.04 1.99 2.02 1jqiA1 GLU 204 HG2 0.05 0.22 0.06 -0.04 2.34 2.63 1jqiA1 GLU 204 HG3 0.18 -0.14 -0.12 -0.04 2.34 2.22 1jqiA1 ASP 205 H 0.05 0.13 0.14 -0.55 8.40 8.17 1jqiA1 ASP 205 HA 0.08 0.18 0.71 -0.75 4.63 4.86 1jqiA1 ASP 205 HB2 0.04 0.02 0.10 -0.04 2.71 2.82 1jqiA1 ASP 205 HB3 0.05 -0.06 0.19 -0.04 2.70 2.84 1jqiA1 LYS 206 H -0.01 0.28 0.07 -0.55 8.42 8.21 1jqiA1 LYS 206 HA 0.03 0.22 1.08 -0.75 4.32 4.89 1jqiA1 LYS 206 HB2 -0.01 -0.17 0.04 -0.04 1.87 1.69 1jqiA1 LYS 206 HB3 0.07 -0.03 -0.16 -0.04 1.79 1.62 1jqiA1 LYS 206 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.43 1jqiA1 LYS 206 HG3 -0.04 0.23 -0.17 -0.04 1.46 1.44 1jqiA1 LYS 206 HD2 0.01 -0.11 -0.12 -0.04 1.69 1.43 1jqiA1 LYS 206 HD3 0.10 -0.10 -0.14 -0.04 1.68 1.50 1jqiA1 LYS 206 HE2 0.01 0.24 -0.18 -0.04 2.99 3.02 1jqiA1 LYS 206 HE3 0.09 -0.16 -0.15 -0.04 2.99 2.73 1jqiA1 LEU 207 H -0.03 0.07 0.11 -0.55 8.37 7.98 1jqiA1 LEU 207 HA -0.03 0.11 0.43 -0.75 4.35 4.10 1jqiA1 LEU 207 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 1jqiA1 LEU 207 HB3 -0.07 -0.05 0.12 -0.04 1.64 1.60 1jqiA1 LEU 207 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 1jqiA1 LEU 207 HD13 -0.02 0.01 0.04 -0.04 0.93 0.91 1jqiA1 LEU 207 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 1jqiA1 GLY 208 H -0.07 0.03 -0.10 -0.55 8.43 7.75 1jqiA1 GLY 208 HA2 -0.06 0.23 0.79 -0.51 4.01 4.46 1jqiA1 GLY 208 HA3 -0.06 0.10 0.01 -0.51 4.01 3.55 1jqiA1 ILE 209 H -0.03 0.13 0.08 -0.55 8.25 7.89 1jqiA1 ILE 209 HA -0.00 -0.09 0.30 -0.75 4.18 3.64 1jqiA1 ILE 209 HB 0.06 -0.05 0.15 -0.04 1.89 2.01 1jqiA1 ILE 209 HG12 -0.05 -0.08 -0.48 -0.04 1.49 0.84 1jqiA1 ILE 209 HG13 0.01 0.22 -0.09 -0.04 1.21 1.31 1jqiA1 ILE 209 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1jqiA1 ILE 209 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 1jqiA1 ARG 210 H -0.08 0.04 -0.43 -0.55 8.46 7.44 1jqiA1 ARG 210 HA -0.14 0.18 0.34 -0.75 4.34 3.97 1jqiA1 ARG 210 HB2 -0.23 -0.04 0.07 -0.04 1.90 1.66 1jqiA1 ARG 210 HB3 -0.80 0.07 0.09 -0.04 1.80 1.12 1jqiA1 ARG 210 HG2 -0.31 0.07 -0.06 -0.04 1.67 1.33 1jqiA1 ARG 210 HG3 -0.15 -0.16 -0.43 -0.04 1.67 0.89 1jqiA1 ARG 210 HD2 -0.10 0.23 -0.06 -0.04 3.22 3.25 1jqiA1 ARG 210 HD3 -0.12 -0.15 -0.01 -0.04 3.22 2.90 1jqiA1 ALA 211 H -0.02 -0.15 -0.47 -0.55 8.40 7.21 1jqiA1 ALA 211 HA 0.04 0.15 0.18 -0.75 4.34 3.96 1jqiA1 ALA 211 HB3 -0.01 -0.03 -0.11 -0.04 1.41 1.22 1jqiA1 SER 212 H 0.05 0.24 -0.27 -0.55 8.46 7.94 1jqiA1 SER 212 HA 0.22 0.06 0.59 -0.75 4.49 4.61 1jqiA1 SER 212 HB2 0.17 -0.06 0.06 -0.04 3.95 4.07 1jqiA1 SER 212 HB3 0.11 -0.09 0.04 -0.04 3.93 3.95 1jqiA1 SER 213 H 0.22 0.00 0.16 -0.55 8.46 8.29 1jqiA1 SER 213 HA 0.05 0.30 0.73 -0.75 4.49 4.82 1jqiA1 SER 213 HB2 0.07 0.05 -0.00 -0.04 3.95 4.03 1jqiA1 SER 213 HB3 0.11 0.15 0.01 -0.04 3.93 4.16 1jqiA1 THR 214 H 0.07 0.27 0.14 -0.55 8.28 8.21 1jqiA1 THR 214 HA 0.21 0.26 0.57 -0.75 4.39 4.69 1jqiA1 THR 214 HB 0.19 -0.04 0.06 -0.04 4.32 4.49 1jqiA1 THR 214 HG23 0.37 -0.01 -0.23 -0.04 1.22 1.30 1jqiA1 ALA 215 H 0.20 0.47 0.13 -0.55 8.40 8.65 1jqiA1 ALA 215 HA 0.09 0.16 0.55 -0.75 4.34 4.38 1jqiA1 ALA 215 HB3 0.37 0.00 -0.24 -0.04 1.41 1.51 1jqiA1 ASN 216 H 0.02 0.14 0.15 -0.55 8.53 8.29 1jqiA1 ASN 216 HA -0.04 0.11 0.71 -0.75 4.76 4.79 1jqiA1 ASN 216 HB2 -0.05 -0.08 0.08 -0.04 2.88 2.79 1jqiA1 ASN 216 HB3 -0.07 0.14 0.10 -0.04 2.79 2.91 1jqiA1 ASN 216 HD21 -0.20 -0.00 -0.01 -0.04 7.03 6.78 1jqiA1 ASN 216 HD22 -0.10 0.02 -0.00 -0.04 7.74 7.62 1jqiA1 LEU 217 H -0.04 0.53 0.27 -0.55 8.37 8.59 1jqiA1 LEU 217 HA -0.21 0.29 0.90 -0.75 4.35 4.58 1jqiA1 LEU 217 HB2 -0.03 -0.10 0.13 -0.04 1.64 1.60 1jqiA1 LEU 217 HB3 -0.47 0.08 -0.07 -0.04 1.64 1.14 1jqiA1 LEU 217 HG 0.02 -0.07 -0.25 -0.04 1.64 1.30 1jqiA1 LEU 217 HD13 0.08 0.00 -0.19 -0.04 0.93 0.78 1jqiA1 LEU 217 HD23 -0.10 0.05 -0.16 -0.04 0.89 0.64 1jqiA1 ILE 218 H -0.25 0.82 0.24 -0.55 8.25 8.51 1jqiA1 ILE 218 HA -0.09 0.11 1.00 -0.75 4.18 4.45 1jqiA1 ILE 218 HB -0.12 -0.02 0.10 -0.04 1.89 1.80 1jqiA1 ILE 218 HG12 -0.05 0.00 -0.10 -0.04 1.49 1.30 1jqiA1 ILE 218 HG13 -0.06 -0.03 -0.13 -0.04 1.21 0.95 1jqiA1 ILE 218 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1jqiA1 ILE 218 HD13 -0.08 -0.05 -0.36 -0.04 0.88 0.34 1jqiA1 PHE 219 H 0.11 0.73 0.37 -0.55 8.34 8.99 1jqiA1 PHE 219 HA -0.03 0.31 0.96 -0.75 4.62 5.11 1jqiA1 PHE 219 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.07 1jqiA1 PHE 219 HB3 -0.04 0.06 -0.28 -0.04 3.06 2.76 1jqiA1 PHE 219 HD2 -0.03 0.06 -0.18 -0.04 7.28 7.09 1jqiA1 PHE 219 HE2 -0.03 0.01 -0.19 -0.04 7.38 7.14 1jqiA1 PHE 219 HZ -0.03 -0.00 -0.21 -0.04 7.32 7.04 1jqiA1 GLU 220 H 0.07 0.74 0.21 -0.55 8.60 9.08 1jqiA1 GLU 220 HA 0.05 0.04 0.93 -0.75 4.29 4.55 1jqiA1 GLU 220 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1jqiA1 GLU 220 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 1jqiA1 GLU 220 HG2 -0.01 0.12 0.02 -0.04 2.34 2.43 1jqiA1 GLU 220 HG3 0.01 0.00 0.27 -0.04 2.34 2.58 1jqiA1 ASP 221 H 0.04 0.13 0.09 -0.55 8.40 8.11 1jqiA1 ASP 221 HA 0.02 0.00 0.20 -0.75 4.63 4.10 1jqiA1 ASP 221 HB2 0.02 -0.00 -0.35 -0.04 2.71 2.33 1jqiA1 ASP 221 HB3 0.01 0.01 0.23 -0.04 2.70 2.91 1jqiA1 CYS 222 H 0.08 0.40 -0.14 -0.55 8.50 8.29 1jqiA1 CYS 222 HA 0.07 0.20 0.62 -0.75 4.58 4.72 1jqiA1 CYS 222 HB2 0.23 0.03 -0.12 -0.04 2.97 3.06 1jqiA1 CYS 222 HB3 0.19 -0.12 0.06 -0.04 2.97 3.06 1jqiA1 ARG 223 H 0.04 0.22 0.24 -0.55 8.46 8.42 1jqiA1 ARG 223 HA 0.03 0.37 1.07 -0.75 4.34 5.05 1jqiA1 ARG 223 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 1jqiA1 ARG 223 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.73 1jqiA1 ARG 223 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 1jqiA1 ARG 223 HG3 0.02 0.15 -0.07 -0.04 1.67 1.72 1jqiA1 ARG 223 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1jqiA1 ARG 223 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1jqiA1 ILE 224 H 0.08 0.50 0.35 -0.55 8.25 8.64 1jqiA1 ILE 224 HA 0.11 0.21 0.85 -0.75 4.18 4.59 1jqiA1 ILE 224 HB 0.14 0.08 0.10 -0.04 1.89 2.18 1jqiA1 ILE 224 HG12 0.04 0.02 -0.04 -0.04 1.49 1.48 1jqiA1 ILE 224 HG13 0.28 -0.04 -0.23 -0.04 1.21 1.18 1jqiA1 ILE 224 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 1jqiA1 ILE 224 HD13 -0.16 0.01 -0.20 -0.04 0.88 0.49 1jqiA1 PRO 225 HA 0.08 0.21 0.68 -0.51 4.44 4.91 1jqiA1 PRO 225 HB2 0.13 -0.13 0.08 -0.04 2.28 2.33 1jqiA1 PRO 225 HB3 0.10 0.08 0.17 -0.04 2.02 2.33 1jqiA1 PRO 225 HG2 0.22 -0.01 0.09 -0.04 2.03 2.28 1jqiA1 PRO 225 HG3 0.17 0.09 0.09 -0.04 2.03 2.34 1jqiA1 PRO 225 HD2 0.18 0.18 0.27 -0.04 3.68 4.27 1jqiA1 PRO 225 HD3 0.12 0.16 0.17 -0.04 3.65 4.06 1jqiA1 LYS 226 H 0.04 0.51 0.03 -0.55 8.42 8.45 1jqiA1 LYS 226 HA 0.12 0.06 0.23 -0.75 4.32 3.98 1jqiA1 LYS 226 HB2 -0.20 -0.09 -0.30 -0.04 1.87 1.24 1jqiA1 LYS 226 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 1jqiA1 LYS 226 HG2 0.12 0.01 -0.13 -0.04 1.46 1.41 1jqiA1 LYS 226 HG3 -0.38 -0.02 -0.03 -0.04 1.46 0.99 1jqiA1 LYS 226 HD2 -0.20 0.32 0.14 -0.04 1.69 1.91 1jqiA1 LYS 226 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1jqiA1 LYS 226 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1jqiA1 LYS 226 HE3 -0.19 -0.04 0.01 -0.04 2.99 2.73 1jqiA1 GLU 227 H 0.16 0.06 -0.32 -0.55 8.60 7.95 1jqiA1 GLU 227 HA 0.16 0.14 0.47 -0.75 4.29 4.31 1jqiA1 GLU 227 HB2 0.14 0.03 0.03 -0.04 2.09 2.25 1jqiA1 GLU 227 HB3 0.11 -0.01 0.07 -0.04 1.99 2.12 1jqiA1 GLU 227 HG2 0.15 0.01 -0.06 -0.04 2.34 2.41 1jqiA1 GLU 227 HG3 0.12 0.03 -0.02 -0.04 2.34 2.43 1jqiA1 ASN 228 H 0.26 0.48 -0.50 -0.55 8.53 8.22 1jqiA1 ASN 228 HA 0.01 0.07 0.48 -0.75 4.76 4.57 1jqiA1 ASN 228 HB2 0.19 0.14 0.03 -0.04 2.88 3.20 1jqiA1 ASN 228 HB3 -0.02 0.07 0.20 -0.04 2.79 3.00 1jqiA1 ASN 228 HD21 0.43 -0.09 0.06 -0.04 7.03 7.40 1jqiA1 ASN 228 HD22 0.16 0.34 0.22 -0.04 7.74 8.41 1jqiA1 LEU 229 H 0.17 0.21 -0.50 -0.55 8.37 7.69 1jqiA1 LEU 229 HA -0.54 0.08 0.51 -0.75 4.35 3.64 1jqiA1 LEU 229 HB2 -0.10 -0.06 0.02 -0.04 1.64 1.46 1jqiA1 LEU 229 HB3 0.11 0.03 0.08 -0.04 1.64 1.82 1jqiA1 LEU 229 HG -0.26 0.16 -0.61 -0.04 1.64 0.89 1jqiA1 LEU 229 HD13 -0.85 0.00 -0.16 -0.04 0.93 -0.12 1jqiA1 LEU 229 HD23 0.07 -0.06 -0.08 -0.04 0.89 0.79 1jqiA1 LEU 230 H -0.54 0.63 0.20 -0.55 8.37 8.11 1jqiA1 LEU 230 HA -0.18 0.08 0.73 -0.75 4.35 4.22 1jqiA1 LEU 230 HB2 -0.33 0.03 -0.16 -0.04 1.64 1.14 1jqiA1 LEU 230 HB3 -0.37 -0.08 -0.07 -0.04 1.64 1.07 1jqiA1 LEU 230 HG -0.11 -0.00 -0.35 -0.04 1.64 1.14 1jqiA1 LEU 230 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 1jqiA1 LEU 230 HD23 -0.16 -0.01 -0.27 -0.04 0.89 0.41 1jqiA1 GLY 231 H -0.08 0.15 0.07 -0.55 8.43 8.02 1jqiA1 GLY 231 HA2 -0.03 0.08 0.31 -0.51 4.01 3.87 1jqiA1 GLY 231 HA3 -0.16 0.04 0.54 -0.51 4.01 3.92 1jqiA1 GLU 232 H -0.09 0.07 0.14 -0.55 8.60 8.17 1jqiA1 GLU 232 HA -0.05 0.23 0.76 -0.75 4.29 4.49 1jqiA1 GLU 232 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.02 1jqiA1 GLU 232 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 1jqiA1 GLU 232 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1jqiA1 GLU 232 HG3 0.00 0.00 0.00 -0.04 2.34 2.30 1jqiA1 PRO 233 HA -0.14 -0.02 0.43 -0.51 4.44 4.20 1jqiA1 PRO 233 HB2 0.04 0.03 0.07 -0.04 2.28 2.37 1jqiA1 PRO 233 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 1jqiA1 PRO 233 HG2 0.13 0.04 0.07 -0.04 2.03 2.23 1jqiA1 PRO 233 HG3 0.12 0.08 0.04 -0.04 2.03 2.22 1jqiA1 PRO 233 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1jqiA1 PRO 233 HD3 0.02 0.19 0.21 -0.04 3.65 4.02 1jqiA1 GLY 234 H -0.10 0.11 0.04 -0.55 8.43 7.93 1jqiA1 GLY 234 HA2 -0.03 -0.10 0.27 -0.51 4.01 3.65 1jqiA1 GLY 234 HA3 -0.02 0.21 0.68 -0.51 4.01 4.37 1jqiA1 MET 235 H -0.11 0.45 -0.12 -0.55 8.47 8.14 1jqiA1 MET 235 HA -0.06 0.09 0.63 -0.75 4.52 4.43 1jqiA1 MET 235 HB2 -0.13 0.43 0.15 -0.04 2.15 2.55 1jqiA1 MET 235 HB3 -0.22 -0.03 0.07 -0.04 2.03 1.81 1jqiA1 MET 235 HG2 -0.10 -0.05 0.09 -0.04 2.63 2.53 1jqiA1 MET 235 HG3 -0.06 0.05 -0.02 -0.04 2.56 2.49 1jqiA1 MET 235 HE3 -0.12 0.02 0.02 -0.04 2.10 1.98 1jqiA1 GLY 236 H -0.08 0.57 -0.03 -0.55 8.43 8.34 1jqiA1 GLY 236 HA2 -0.00 0.03 0.20 -0.51 4.01 3.72 1jqiA1 GLY 236 HA3 0.05 0.02 -0.31 -0.51 4.01 3.26 1jqiA1 PHE 237 H 0.15 0.26 -0.18 -0.55 8.34 8.01 1jqiA1 PHE 237 HA -0.11 0.05 0.36 -0.75 4.62 4.16 1jqiA1 PHE 237 HB2 -0.05 0.12 0.15 -0.04 3.15 3.34 1jqiA1 PHE 237 HB3 -0.05 0.04 0.12 -0.04 3.06 3.13 1jqiA1 PHE 237 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.11 1jqiA1 PHE 237 HE2 -0.03 -0.08 -0.04 -0.04 7.38 7.19 1jqiA1 PHE 237 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 1jqiA1 LYS 238 H 0.06 0.21 -0.17 -0.55 8.42 7.96 1jqiA1 LYS 238 HA -0.05 0.01 0.43 -0.75 4.32 3.96 1jqiA1 LYS 238 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1jqiA1 LYS 238 HB3 -0.07 0.15 0.12 -0.04 1.79 1.95 1jqiA1 LYS 238 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 1jqiA1 LYS 238 HG3 0.02 -0.05 0.06 -0.04 1.46 1.44 1jqiA1 LYS 238 HD2 0.02 -0.00 0.02 -0.04 1.69 1.70 1jqiA1 LYS 238 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 1jqiA1 LYS 238 HE2 0.11 0.02 -0.02 -0.04 2.99 3.06 1jqiA1 LYS 238 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 1jqiA1 ILE 239 H -0.17 0.46 -0.24 -0.55 8.25 7.75 1jqiA1 ILE 239 HA -0.31 0.04 0.40 -0.75 4.18 3.57 1jqiA1 ILE 239 HB -0.06 0.10 0.06 -0.04 1.89 1.95 1jqiA1 ILE 239 HG12 -2.16 -0.02 -0.03 -0.04 1.49 -0.77 1jqiA1 ILE 239 HG13 -0.61 0.14 0.04 -0.04 1.21 0.74 1jqiA1 ILE 239 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1jqiA1 ILE 239 HD13 -0.45 -0.05 -0.14 -0.04 0.88 0.20 1jqiA1 ALA 240 H -0.17 0.49 -0.14 -0.55 8.40 8.03 1jqiA1 ALA 240 HA -0.02 0.06 0.41 -0.75 4.34 4.05 1jqiA1 ALA 240 HB3 -0.84 0.02 0.05 -0.04 1.41 0.60 1jqiA1 MET 241 H -0.35 0.58 -0.13 -0.55 8.47 8.03 1jqiA1 MET 241 HA -0.23 0.01 0.40 -0.75 4.52 3.95 1jqiA1 MET 241 HB2 -0.21 0.10 0.17 -0.04 2.15 2.17 1jqiA1 MET 241 HB3 -0.17 -0.06 -0.00 -0.04 2.03 1.75 1jqiA1 MET 241 HG2 -1.09 0.25 0.09 -0.04 2.63 1.85 1jqiA1 MET 241 HG3 -0.48 -0.05 -0.02 -0.04 2.56 1.98 1jqiA1 MET 241 HE3 -0.51 -0.02 -0.09 -0.04 2.10 1.43 1jqiA1 GLN 242 H -0.05 0.67 -0.04 -0.55 8.47 8.50 1jqiA1 GLN 242 HA -0.08 -0.03 0.45 -0.75 4.36 3.94 1jqiA1 GLN 242 HB2 0.22 0.10 0.07 -0.04 2.15 2.49 1jqiA1 GLN 242 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1jqiA1 GLN 242 HG2 -0.01 -0.12 0.05 -0.04 2.40 2.28 1jqiA1 GLN 242 HG3 0.05 0.40 0.15 -0.04 2.39 2.95 1jqiA1 GLN 242 HE21 0.06 0.03 -0.01 -0.04 6.97 7.00 1jqiA1 GLN 242 HE22 0.00 -0.07 0.00 -0.04 7.69 7.58 1jqiA1 THR 243 H 0.04 0.47 -0.38 -0.55 8.28 7.87 1jqiA1 THR 243 HA 0.04 0.05 0.43 -0.75 4.39 4.16 1jqiA1 THR 243 HB 0.08 0.09 0.20 -0.04 4.32 4.65 1jqiA1 THR 243 HG23 -0.16 0.02 -0.04 -0.04 1.22 1.00 1jqiA1 LEU 244 H -0.08 0.58 -0.13 -0.55 8.37 8.20 1jqiA1 LEU 244 HA -0.13 -0.04 0.44 -0.75 4.35 3.87 1jqiA1 LEU 244 HB2 -0.10 0.13 0.17 -0.04 1.64 1.79 1jqiA1 LEU 244 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 1jqiA1 LEU 244 HG -0.07 0.28 0.07 -0.04 1.64 1.88 1jqiA1 LEU 244 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 1jqiA1 LEU 244 HD23 -0.10 -0.03 -0.00 -0.04 0.89 0.72 1jqiA1 ASP 245 H -0.06 0.43 -0.31 -0.55 8.40 7.90 1jqiA1 ASP 245 HA -0.04 0.00 0.40 -0.75 4.63 4.24 1jqiA1 ASP 245 HB2 -0.18 0.25 0.13 -0.04 2.71 2.87 1jqiA1 ASP 245 HB3 -0.44 -0.09 -0.05 -0.04 2.70 2.08 1jqiA1 MET 246 H 0.07 0.41 -0.30 -0.55 8.47 8.10 1jqiA1 MET 246 HA 0.19 0.03 0.50 -0.75 4.52 4.48 1jqiA1 MET 246 HB2 0.05 0.25 0.18 -0.04 2.15 2.58 1jqiA1 MET 246 HB3 0.08 -0.09 0.01 -0.04 2.03 2.00 1jqiA1 MET 246 HG2 -0.14 -0.08 0.01 -0.04 2.63 2.39 1jqiA1 MET 246 HG3 0.10 0.14 0.06 -0.04 2.56 2.83 1jqiA1 MET 246 HE3 0.00 0.05 -0.12 -0.04 2.10 1.99 1jqiA1 GLY 247 H 0.02 0.58 -0.02 -0.55 8.43 8.46 1jqiA1 GLY 247 HA2 0.09 -0.02 0.39 -0.51 4.01 3.96 1jqiA1 GLY 247 HA3 -0.05 0.08 0.28 -0.51 4.01 3.81 1jqiA1 ARG 248 H 0.03 0.72 -0.19 -0.55 8.46 8.48 1jqiA1 ARG 248 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1jqiA1 ARG 248 HB2 0.04 0.10 0.06 -0.04 1.90 2.06 1jqiA1 ARG 248 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.75 1jqiA1 ARG 248 HG2 -0.00 0.08 0.10 -0.04 1.67 1.81 1jqiA1 ARG 248 HG3 -0.02 0.05 0.12 -0.04 1.67 1.78 1jqiA1 ARG 248 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1jqiA1 ARG 248 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.04 1jqiA1 ILE 249 H 0.16 0.41 -0.44 -0.55 8.25 7.82 1jqiA1 ILE 249 HA 0.10 0.03 0.50 -0.75 4.18 4.06 1jqiA1 ILE 249 HB 0.33 0.24 0.14 -0.04 1.89 2.57 1jqiA1 ILE 249 HG12 0.14 -0.07 0.03 -0.04 1.49 1.55 1jqiA1 ILE 249 HG13 0.21 0.20 0.10 -0.04 1.21 1.68 1jqiA1 ILE 249 HG23 0.17 -0.03 -0.06 -0.04 0.93 0.97 1jqiA1 ILE 249 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 1jqiA1 GLY 250 H 0.15 0.34 -0.21 -0.55 8.43 8.17 1jqiA1 GLY 250 HA2 -0.16 0.01 0.43 -0.51 4.01 3.77 1jqiA1 GLY 250 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 1jqiA1 ILE 251 H 0.01 0.50 -0.06 -0.55 8.25 8.16 1jqiA1 ILE 251 HA 0.01 0.00 0.46 -0.75 4.18 3.89 1jqiA1 ILE 251 HB 0.02 0.11 0.10 -0.04 1.89 2.07 1jqiA1 ILE 251 HG12 -0.09 0.12 -0.03 -0.04 1.49 1.46 1jqiA1 ILE 251 HG13 -0.19 0.06 -0.09 -0.04 1.21 0.95 1jqiA1 ILE 251 HG23 0.17 0.02 -0.04 -0.04 0.93 1.03 1jqiA1 ILE 251 HD13 -0.23 -0.03 -0.08 -0.04 0.88 0.50 1jqiA1 ALA 252 H 0.03 0.49 -0.27 -0.55 8.40 8.09 1jqiA1 ALA 252 HA 0.02 0.04 0.44 -0.75 4.34 4.08 1jqiA1 ALA 252 HB3 0.03 0.05 -0.04 -0.04 1.41 1.40 1jqiA1 SER 253 H -0.02 0.45 -0.29 -0.55 8.46 8.05 1jqiA1 SER 253 HA -0.01 -0.01 0.37 -0.75 4.49 4.09 1jqiA1 SER 253 HB2 -0.16 0.17 0.15 -0.04 3.95 4.07 1jqiA1 SER 253 HB3 -0.11 -0.01 0.02 -0.04 3.93 3.80 1jqiA1 GLN 254 H -0.02 0.47 -0.21 -0.55 8.47 8.16 1jqiA1 GLN 254 HA -0.01 0.05 0.38 -0.75 4.36 4.02 1jqiA1 GLN 254 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1jqiA1 GLN 254 HB3 0.04 0.13 0.14 -0.04 2.02 2.30 1jqiA1 GLN 254 HG2 0.04 -0.02 -0.30 -0.04 2.40 2.09 1jqiA1 GLN 254 HG3 0.04 -0.06 0.05 -0.04 2.39 2.39 1jqiA1 GLN 254 HE21 0.18 -0.06 0.00 -0.04 6.97 7.04 1jqiA1 GLN 254 HE22 0.08 0.21 0.14 -0.04 7.69 8.09 1jqiA1 ALA 255 H 0.01 0.55 -0.29 -0.55 8.40 8.12 1jqiA1 ALA 255 HA 0.00 -0.04 0.39 -0.75 4.34 3.95 1jqiA1 ALA 255 HB3 0.01 0.08 -0.05 -0.04 1.41 1.41 1jqiA1 LEU 256 H -0.02 0.52 -0.16 -0.55 8.37 8.16 1jqiA1 LEU 256 HA -0.05 0.00 0.39 -0.75 4.35 3.94 1jqiA1 LEU 256 HB2 -0.02 0.14 0.11 -0.04 1.64 1.82 1jqiA1 LEU 256 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.48 1jqiA1 LEU 256 HG -0.03 0.31 0.00 -0.04 1.64 1.88 1jqiA1 LEU 256 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1jqiA1 LEU 256 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 1jqiA1 GLY 257 H -0.02 0.44 -0.34 -0.55 8.43 7.97 1jqiA1 GLY 257 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1jqiA1 GLY 257 HA3 -0.02 0.13 0.24 -0.51 4.01 3.85 1jqiA1 ILE 258 H -0.03 0.45 -0.14 -0.55 8.25 7.98 1jqiA1 ILE 258 HA -0.15 0.07 0.44 -0.75 4.18 3.79 1jqiA1 ILE 258 HB -0.02 0.09 0.15 -0.04 1.89 2.07 1jqiA1 ILE 258 HG12 0.02 -0.05 0.02 -0.04 1.49 1.43 1jqiA1 ILE 258 HG13 -0.00 0.25 0.04 -0.04 1.21 1.46 1jqiA1 ILE 258 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.83 1jqiA1 ILE 258 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.66 1jqiA1 ALA 259 H -0.06 0.65 -0.11 -0.55 8.40 8.34 1jqiA1 ALA 259 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 1jqiA1 ALA 259 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1jqiA1 GLN 260 H -0.07 0.62 -0.20 -0.55 8.47 8.28 1jqiA1 GLN 260 HA -0.03 -0.01 0.40 -0.75 4.36 3.96 1jqiA1 GLN 260 HB2 -0.01 0.07 0.09 -0.04 2.15 2.25 1jqiA1 GLN 260 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 1jqiA1 GLN 260 HG2 0.05 -0.00 -0.06 -0.04 2.40 2.35 1jqiA1 GLN 260 HG3 0.00 -0.02 -0.18 -0.04 2.39 2.15 1jqiA1 GLN 260 HE21 0.04 0.02 -0.03 -0.04 6.97 6.95 1jqiA1 GLN 260 HE22 0.02 -0.07 0.02 -0.04 7.69 7.62 1jqiA1 ALA 261 H -0.18 0.57 -0.13 -0.55 8.40 8.11 1jqiA1 ALA 261 HA -0.12 0.01 0.45 -0.75 4.34 3.93 1jqiA1 ALA 261 HB3 -0.49 0.05 0.17 -0.04 1.41 1.10 1jqiA1 SER 262 H -0.31 0.48 -0.30 -0.55 8.46 7.78 1jqiA1 SER 262 HA -0.00 -0.02 0.45 -0.75 4.49 4.16 1jqiA1 SER 262 HB2 -0.06 0.15 0.08 -0.04 3.95 4.08 1jqiA1 SER 262 HB3 0.03 -0.03 -0.10 -0.04 3.93 3.79 1jqiA1 LEU 263 H -0.05 0.61 -0.08 -0.55 8.37 8.30 1jqiA1 LEU 263 HA 0.02 -0.02 0.42 -0.75 4.35 4.02 1jqiA1 LEU 263 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1jqiA1 LEU 263 HB3 -0.01 0.13 0.14 -0.04 1.64 1.86 1jqiA1 LEU 263 HG 0.01 0.00 -0.17 -0.04 1.64 1.45 1jqiA1 LEU 263 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 1jqiA1 LEU 263 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 1jqiA1 ASP 264 H -0.01 0.62 -0.15 -0.55 8.40 8.31 1jqiA1 ASP 264 HA 0.03 -0.00 0.42 -0.75 4.63 4.32 1jqiA1 ASP 264 HB2 0.01 0.13 0.20 -0.04 2.71 3.00 1jqiA1 ASP 264 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 1jqiA1 CYS 265 H 0.06 0.57 -0.13 -0.55 8.50 8.45 1jqiA1 CYS 265 HA 0.10 0.01 0.43 -0.75 4.58 4.36 1jqiA1 CYS 265 HB2 0.23 0.09 0.15 -0.04 2.97 3.41 1jqiA1 CYS 265 HB3 0.16 0.10 0.17 -0.04 2.97 3.35 1jqiA1 ALA 266 H 0.06 0.55 -0.13 -0.55 8.40 8.34 1jqiA1 ALA 266 HA 0.08 0.01 0.42 -0.75 4.34 4.10 1jqiA1 ALA 266 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1jqiA1 VAL 267 H 0.05 0.64 -0.09 -0.55 8.24 8.30 1jqiA1 VAL 267 HA 0.05 -0.01 0.42 -0.75 4.13 3.83 1jqiA1 VAL 267 HB 0.04 0.11 0.18 -0.04 2.12 2.40 1jqiA1 VAL 267 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1jqiA1 VAL 267 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 1jqiA1 LYS 268 H 0.07 0.57 -0.06 -0.55 8.42 8.45 1jqiA1 LYS 268 HA 0.04 0.00 0.40 -0.75 4.32 4.01 1jqiA1 LYS 268 HB2 0.09 0.08 0.15 -0.04 1.87 2.15 1jqiA1 LYS 268 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 1jqiA1 LYS 268 HG2 0.04 -0.07 0.05 -0.04 1.46 1.44 1jqiA1 LYS 268 HG3 0.05 0.21 0.17 -0.04 1.46 1.84 1jqiA1 LYS 268 HD2 0.06 0.01 -0.07 -0.04 1.69 1.64 1jqiA1 LYS 268 HD3 0.04 -0.05 0.00 -0.04 1.68 1.64 1jqiA1 LYS 268 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1jqiA1 LYS 268 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1jqiA1 TYR 269 H 0.19 0.55 -0.18 -0.55 8.29 8.30 1jqiA1 TYR 269 HA 0.03 0.01 0.48 -0.75 4.56 4.32 1jqiA1 TYR 269 HB2 0.03 0.07 0.14 -0.04 3.06 3.26 1jqiA1 TYR 269 HB3 0.02 0.09 0.11 -0.04 2.98 3.16 1jqiA1 TYR 269 HD2 0.02 0.04 -0.10 -0.04 7.15 7.07 1jqiA1 TYR 269 HE2 0.01 0.02 0.03 -0.04 6.85 6.88 1jqiA1 ALA 270 H 0.14 0.63 -0.07 -0.55 8.40 8.55 1jqiA1 ALA 270 HA 0.04 0.03 0.52 -0.75 4.34 4.17 1jqiA1 ALA 270 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 1jqiA1 GLU 271 H 0.01 0.46 -0.28 -0.55 8.60 8.24 1jqiA1 GLU 271 HA -0.03 -0.03 0.62 -0.75 4.29 4.09 1jqiA1 GLU 271 HB2 0.00 0.11 0.07 -0.04 2.09 2.24 1jqiA1 GLU 271 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 1jqiA1 GLU 271 HG2 0.00 -0.10 -0.00 -0.04 2.34 2.19 1jqiA1 GLU 271 HG3 0.02 0.44 0.08 -0.04 2.34 2.83 1jqiA1 ASN 272 H -0.08 0.28 -0.22 -0.55 8.53 7.96 1jqiA1 ASN 272 HA 0.03 0.14 0.89 -0.75 4.76 5.07 1jqiA1 ASN 272 HB2 -0.12 0.08 0.15 -0.04 2.88 2.95 1jqiA1 ASN 272 HB3 -0.06 -0.08 0.06 -0.04 2.79 2.68 1jqiA1 ASN 272 HD21 0.01 -0.10 0.01 -0.04 7.03 6.91 1jqiA1 ASN 272 HD22 -0.01 0.14 0.04 -0.04 7.74 7.87 1jqiA1 ARG 273 H -0.23 0.53 0.14 -0.55 8.46 8.35 1jqiA1 ARG 273 HA -0.11 0.02 0.63 -0.75 4.34 4.12 1jqiA1 ARG 273 HB2 -0.87 -0.00 0.14 -0.04 1.90 1.14 1jqiA1 ARG 273 HB3 -0.25 0.00 0.20 -0.04 1.80 1.71 1jqiA1 ARG 273 HG2 0.06 0.00 -0.02 -0.04 1.67 1.68 1jqiA1 ARG 273 HG3 -0.01 0.02 -0.34 -0.04 1.67 1.30 1jqiA1 ARG 273 HD2 -0.04 -0.05 0.14 -0.04 3.22 3.23 1jqiA1 ARG 273 HD3 -0.11 -0.03 0.07 -0.04 3.22 3.11 1jqiA1 HIS 274 H 0.12 0.12 0.21 -0.55 8.41 8.32 1jqiA1 HIS 274 HA -0.02 0.31 0.72 -0.75 4.63 4.89 1jqiA1 HIS 274 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.20 1jqiA1 HIS 274 HB3 -0.02 -0.14 -0.12 -0.04 3.20 2.87 1jqiA1 HIS 274 HD2 -0.01 -0.05 -0.25 -0.04 6.97 6.61 1jqiA1 HIS 274 HE1 -0.03 0.06 -0.05 -0.04 7.75 7.69 1jqiA1 ALA 275 H 0.05 0.70 0.18 -0.55 8.40 8.78 1jqiA1 ALA 275 HA -0.07 0.02 0.60 -0.75 4.34 4.14 1jqiA1 ALA 275 HB3 0.11 0.04 -0.03 -0.04 1.41 1.48 1jqiA1 PHE 276 H -0.34 0.15 0.13 -0.55 8.34 7.73 1jqiA1 PHE 276 HA 0.01 0.02 0.35 -0.75 4.62 4.24 1jqiA1 PHE 276 HB2 -0.01 0.24 0.02 -0.04 3.15 3.36 1jqiA1 PHE 276 HB3 -0.00 0.01 0.22 -0.04 3.06 3.24 1jqiA1 PHE 276 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.14 1jqiA1 PHE 276 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1jqiA1 PHE 276 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 1jqiA1 GLY 277 H 0.05 -0.01 -0.20 -0.55 8.43 7.72 1jqiA1 GLY 277 HA2 0.08 -0.02 0.23 -0.51 4.01 3.80 1jqiA1 GLY 277 HA3 0.07 0.10 0.40 -0.51 4.01 4.07 1jqiA1 ALA 278 H 0.05 0.14 -0.21 -0.55 8.40 7.83 1jqiA1 ALA 278 HA -0.13 0.08 0.45 -0.75 4.34 3.99 1jqiA1 ALA 278 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.34 1jqiA1 PRO 279 HA -0.37 0.35 0.38 -0.51 4.44 4.29 1jqiA1 PRO 279 HB2 -0.12 -0.16 0.03 -0.04 2.28 2.00 1jqiA1 PRO 279 HB3 -0.15 0.21 0.13 -0.04 2.02 2.16 1jqiA1 PRO 279 HG2 -0.13 0.02 0.08 -0.04 2.03 1.96 1jqiA1 PRO 279 HG3 -0.43 0.11 0.03 -0.04 2.03 1.69 1jqiA1 PRO 279 HD2 -0.15 0.07 0.17 -0.04 3.68 3.74 1jqiA1 PRO 279 HD3 -0.30 0.11 0.19 -0.04 3.65 3.61 1jqiA1 LEU 280 H -0.07 0.62 0.39 -0.55 8.37 8.77 1jqiA1 LEU 280 HA 0.01 0.02 0.52 -0.75 4.35 4.15 1jqiA1 LEU 280 HB2 0.02 0.03 0.26 -0.04 1.64 1.91 1jqiA1 LEU 280 HB3 0.04 -0.11 0.15 -0.04 1.64 1.69 1jqiA1 LEU 280 HG -0.00 0.27 0.12 -0.04 1.64 1.99 1jqiA1 LEU 280 HD13 0.14 -0.02 0.04 -0.04 0.93 1.04 1jqiA1 LEU 280 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.84 1jqiA1 THR 281 H -0.03 0.32 -0.26 -0.55 8.28 7.76 1jqiA1 THR 281 HA 0.01 0.04 0.31 -0.75 4.39 4.00 1jqiA1 THR 281 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1jqiA1 THR 281 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1jqiA1 LYS 282 H -0.02 0.40 -0.75 -0.55 8.42 7.49 1jqiA1 LYS 282 HA -0.01 0.12 0.64 -0.75 4.32 4.32 1jqiA1 LYS 282 HB2 -0.03 0.20 -0.03 -0.04 1.87 1.97 1jqiA1 LYS 282 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 1jqiA1 LYS 282 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 1jqiA1 LYS 282 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 1jqiA1 LYS 282 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1jqiA1 LYS 282 HD3 -0.01 0.06 -0.13 -0.04 1.68 1.56 1jqiA1 LYS 282 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1jqiA1 LYS 282 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.88 1jqiA1 LEU 283 H -0.00 0.45 -0.10 -0.55 8.37 8.17 1jqiA1 LEU 283 HA -0.03 0.05 0.59 -0.75 4.35 4.20 1jqiA1 LEU 283 HB2 0.00 0.11 0.24 -0.04 1.64 1.95 1jqiA1 LEU 283 HB3 -0.03 -0.15 0.09 -0.04 1.64 1.51 1jqiA1 LEU 283 HG 0.01 0.09 0.08 -0.04 1.64 1.79 1jqiA1 LEU 283 HD13 0.05 0.00 0.07 -0.04 0.93 1.01 1jqiA1 LEU 283 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 1jqiA1 GLN 284 H -0.05 0.19 0.20 -0.55 8.47 8.26 1jqiA1 GLN 284 HA 0.03 0.13 0.32 -0.75 4.36 4.09 1jqiA1 GLN 284 HB2 -0.06 0.08 0.17 -0.04 2.15 2.30 1jqiA1 GLN 284 HB3 -0.16 -0.05 0.12 -0.04 2.02 1.88 1jqiA1 GLN 284 HG2 -0.49 -0.03 -0.10 -0.04 2.40 1.73 1jqiA1 GLN 284 HG3 0.07 0.03 0.06 -0.04 2.39 2.50 1jqiA1 GLN 284 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1jqiA1 GLN 284 HE22 0.07 0.02 0.02 -0.04 7.69 7.75 1jqiA1 ASN 285 H -0.10 0.10 -0.14 -0.55 8.53 7.85 1jqiA1 ASN 285 HA -0.16 0.05 0.37 -0.75 4.76 4.27 1jqiA1 ASN 285 HB2 -0.10 0.02 0.08 -0.04 2.88 2.83 1jqiA1 ASN 285 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.75 1jqiA1 ASN 285 HD21 0.00 0.03 -0.05 -0.04 7.03 6.96 1jqiA1 ASN 285 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 1jqiA1 ILE 286 H 0.01 0.18 -0.25 -0.55 8.25 7.65 1jqiA1 ILE 286 HA 0.05 0.02 0.42 -0.75 4.18 3.91 1jqiA1 ILE 286 HB 0.03 0.22 0.15 -0.04 1.89 2.25 1jqiA1 ILE 286 HG12 0.05 0.05 0.04 -0.04 1.49 1.59 1jqiA1 ILE 286 HG13 0.05 -0.02 0.05 -0.04 1.21 1.24 1jqiA1 ILE 286 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.65 1jqiA1 ILE 286 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 1jqiA1 GLN 287 H 0.08 0.43 -0.26 -0.55 8.47 8.17 1jqiA1 GLN 287 HA 0.07 0.03 0.39 -0.75 4.36 4.10 1jqiA1 GLN 287 HB2 0.21 0.15 0.17 -0.04 2.15 2.64 1jqiA1 GLN 287 HB3 0.12 -0.07 -0.02 -0.04 2.02 2.02 1jqiA1 GLN 287 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 1jqiA1 GLN 287 HG3 0.05 0.11 -0.09 -0.04 2.39 2.42 1jqiA1 GLN 287 HE21 0.03 -0.06 -0.13 -0.04 6.97 6.77 1jqiA1 GLN 287 HE22 0.03 0.06 -0.55 -0.04 7.69 7.19 1jqiA1 PHE 288 H 0.42 0.54 -0.04 -0.55 8.34 8.71 1jqiA1 PHE 288 HA -0.00 0.00 0.39 -0.75 4.62 4.25 1jqiA1 PHE 288 HB2 -0.00 0.12 0.16 -0.04 3.15 3.38 1jqiA1 PHE 288 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.96 1jqiA1 PHE 288 HD2 -0.00 0.03 0.02 -0.04 7.28 7.29 1jqiA1 PHE 288 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1jqiA1 PHE 288 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.25 1jqiA1 LYS 289 H 0.14 0.48 -0.27 -0.55 8.42 8.22 1jqiA1 LYS 289 HA 0.08 0.00 0.45 -0.75 4.32 4.10 1jqiA1 LYS 289 HB2 0.07 0.18 0.20 -0.04 1.87 2.28 1jqiA1 LYS 289 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.76 1jqiA1 LYS 289 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 1jqiA1 LYS 289 HG3 0.07 0.12 0.04 -0.04 1.46 1.65 1jqiA1 LYS 289 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 1jqiA1 LYS 289 HD3 0.05 -0.00 0.00 -0.04 1.68 1.68 1jqiA1 LYS 289 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.84 1jqiA1 LYS 289 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 1jqiA1 LEU 290 H 0.06 0.63 0.00 -0.55 8.37 8.52 1jqiA1 LEU 290 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 1jqiA1 LEU 290 HB2 0.03 0.15 0.15 -0.04 1.64 1.94 1jqiA1 LEU 290 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 1jqiA1 LEU 290 HG 0.05 0.17 0.08 -0.04 1.64 1.90 1jqiA1 LEU 290 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 1jqiA1 LEU 290 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1jqiA1 ALA 291 H 0.02 0.46 -0.42 -0.55 8.40 7.92 1jqiA1 ALA 291 HA -0.03 0.02 0.48 -0.75 4.34 4.06 1jqiA1 ALA 291 HB3 -0.10 0.04 0.09 -0.04 1.41 1.39 1jqiA1 ASP 292 H 0.00 0.58 -0.01 -0.55 8.40 8.42 1jqiA1 ASP 292 HA -0.02 -0.01 0.46 -0.75 4.63 4.30 1jqiA1 ASP 292 HB2 0.03 0.14 0.23 -0.04 2.71 3.07 1jqiA1 ASP 292 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1jqiA1 MET 293 H 0.01 0.61 -0.14 -0.55 8.47 8.41 1jqiA1 MET 293 HA 0.00 0.00 0.43 -0.75 4.52 4.20 1jqiA1 MET 293 HB2 0.01 0.09 0.12 -0.04 2.15 2.34 1jqiA1 MET 293 HB3 0.01 -0.04 0.02 -0.04 2.03 1.98 1jqiA1 MET 293 HG2 0.03 -0.06 -0.01 -0.04 2.63 2.55 1jqiA1 MET 293 HG3 0.03 0.16 0.01 -0.04 2.56 2.73 1jqiA1 MET 293 HE3 0.03 0.03 -0.07 -0.04 2.10 2.05 1jqiA1 ALA 294 H -0.01 0.57 -0.12 -0.55 8.40 8.30 1jqiA1 ALA 294 HA -0.02 0.01 0.41 -0.75 4.34 3.99 1jqiA1 ALA 294 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1jqiA1 LEU 295 H -0.03 0.59 -0.13 -0.55 8.37 8.25 1jqiA1 LEU 295 HA -0.05 -0.01 0.40 -0.75 4.35 3.93 1jqiA1 LEU 295 HB2 -0.04 0.09 0.14 -0.04 1.64 1.78 1jqiA1 LEU 295 HB3 -0.03 0.09 0.17 -0.04 1.64 1.83 1jqiA1 LEU 295 HG -0.04 -0.03 -0.18 -0.04 1.64 1.35 1jqiA1 LEU 295 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1jqiA1 LEU 295 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1jqiA1 ALA 296 H -0.03 0.59 -0.14 -0.55 8.40 8.28 1jqiA1 ALA 296 HA -0.04 -0.03 0.38 -0.75 4.34 3.90 1jqiA1 ALA 296 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1jqiA1 LEU 297 H -0.04 0.52 -0.23 -0.55 8.37 8.08 1jqiA1 LEU 297 HA -0.07 0.01 0.46 -0.75 4.35 3.99 1jqiA1 LEU 297 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1jqiA1 LEU 297 HB3 -0.05 0.13 0.17 -0.04 1.64 1.85 1jqiA1 LEU 297 HG -0.11 -0.02 -0.24 -0.04 1.64 1.23 1jqiA1 LEU 297 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1jqiA1 LEU 297 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 1jqiA1 GLU 298 H -0.09 0.77 0.06 -0.55 8.60 8.79 1jqiA1 GLU 298 HA -0.26 -0.01 0.43 -0.75 4.29 3.69 1jqiA1 GLU 298 HB2 -0.09 0.10 0.11 -0.04 2.09 2.17 1jqiA1 GLU 298 HB3 -0.14 -0.07 0.06 -0.04 1.99 1.80 1jqiA1 GLU 298 HG2 -0.10 -0.06 0.01 -0.04 2.34 2.15 1jqiA1 GLU 298 HG3 -0.06 0.16 0.09 -0.04 2.34 2.50 1jqiA1 SER 299 H -0.10 0.59 -0.27 -0.55 8.46 8.14 1jqiA1 SER 299 HA -0.10 0.01 0.48 -0.75 4.49 4.13 1jqiA1 SER 299 HB2 -0.06 0.16 0.13 -0.04 3.95 4.14 1jqiA1 SER 299 HB3 -0.05 -0.08 -0.02 -0.04 3.93 3.73 1jqiA1 ALA 300 H -0.10 0.53 -0.14 -0.55 8.40 8.15 1jqiA1 ALA 300 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 1jqiA1 ALA 300 HB3 -0.07 0.05 0.05 -0.04 1.41 1.40 1jqiA1 ARG 301 H -0.23 0.50 -0.24 -0.55 8.46 7.94 1jqiA1 ARG 301 HA -0.27 0.02 0.45 -0.75 4.34 3.79 1jqiA1 ARG 301 HB2 -0.43 0.09 0.06 -0.04 1.90 1.57 1jqiA1 ARG 301 HB3 -0.61 0.10 0.08 -0.04 1.80 1.33 1jqiA1 ARG 301 HG2 -1.75 -0.06 -0.18 -0.04 1.67 -0.36 1jqiA1 ARG 301 HG3 -0.62 -0.04 0.01 -0.04 1.67 0.97 1jqiA1 ARG 301 HD2 -1.52 0.02 -0.09 -0.04 3.22 1.59 1jqiA1 ARG 301 HD3 -1.05 -0.04 -0.08 -0.04 3.22 2.01 1jqiA1 LEU 302 H -0.29 0.49 -0.18 -0.55 8.37 7.85 1jqiA1 LEU 302 HA -0.27 -0.01 0.42 -0.75 4.35 3.74 1jqiA1 LEU 302 HB2 -0.12 0.14 0.17 -0.04 1.64 1.79 1jqiA1 LEU 302 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.48 1jqiA1 LEU 302 HG -0.25 0.39 0.17 -0.04 1.64 1.91 1jqiA1 LEU 302 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1jqiA1 LEU 302 HD23 -0.25 -0.03 0.00 -0.04 0.89 0.57 1jqiA1 LEU 303 H -0.09 0.51 -0.18 -0.55 8.37 8.07 1jqiA1 LEU 303 HA 0.01 0.01 0.40 -0.75 4.35 4.01 1jqiA1 LEU 303 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 1jqiA1 LEU 303 HB3 0.00 -0.06 -0.06 -0.04 1.64 1.48 1jqiA1 LEU 303 HG -0.03 0.10 0.04 -0.04 1.64 1.71 1jqiA1 LEU 303 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1jqiA1 LEU 303 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.80 1jqiA1 THR 304 H -0.02 0.52 -0.21 -0.55 8.28 8.02 1jqiA1 THR 304 HA 0.08 -0.01 0.44 -0.75 4.39 4.15 1jqiA1 THR 304 HB 0.07 0.12 0.18 -0.04 4.32 4.64 1jqiA1 THR 304 HG23 0.13 -0.03 -0.09 -0.04 1.22 1.19 1jqiA1 TRP 305 H 0.21 0.73 -0.06 -0.55 7.97 8.31 1jqiA1 TRP 305 HA -0.03 -0.04 0.43 -0.75 4.62 4.23 1jqiA1 TRP 305 HB2 -0.05 0.14 0.16 -0.04 3.23 3.44 1jqiA1 TRP 305 HB3 -0.04 -0.08 -0.00 -0.04 3.23 3.07 1jqiA1 TRP 305 HD1 -0.06 -0.09 -0.09 -0.04 7.22 6.95 1jqiA1 TRP 305 HE1 -0.07 -0.00 -0.08 -0.04 10.20 10.00 1jqiA1 TRP 305 HE3 -0.03 -0.01 -0.04 -0.04 7.59 7.47 1jqiA1 TRP 305 HZ2 0.06 0.03 -0.06 -0.04 7.44 7.43 1jqiA1 TRP 305 HZ3 0.03 -0.08 -0.08 -0.04 7.13 6.97 1jqiA1 TRP 305 HH2 0.19 0.01 -0.08 -0.04 7.19 7.27 1jqiA1 ARG 306 H 0.15 0.59 -0.25 -0.55 8.46 8.40 1jqiA1 ARG 306 HA 0.08 -0.00 0.42 -0.75 4.34 4.08 1jqiA1 ARG 306 HB2 0.06 0.04 0.12 -0.04 1.90 2.08 1jqiA1 ARG 306 HB3 0.06 0.15 0.17 -0.04 1.80 2.14 1jqiA1 ARG 306 HG2 0.05 -0.04 -0.21 -0.04 1.67 1.42 1jqiA1 ARG 306 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 1jqiA1 ARG 306 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.17 1jqiA1 ARG 306 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 1jqiA1 ALA 307 H 0.08 0.54 -0.16 -0.55 8.40 8.32 1jqiA1 ALA 307 HA 0.07 -0.02 0.40 -0.75 4.34 4.04 1jqiA1 ALA 307 HB3 0.10 0.06 -0.02 -0.04 1.41 1.51 1jqiA1 ALA 308 H 0.07 0.62 -0.08 -0.55 8.40 8.46 1jqiA1 ALA 308 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1jqiA1 ALA 308 HB3 0.04 0.00 -0.09 -0.04 1.41 1.32 1jqiA1 MET 309 H -0.01 0.63 -0.22 -0.55 8.47 8.33 1jqiA1 MET 309 HA -0.07 -0.06 0.49 -0.75 4.52 4.13 1jqiA1 MET 309 HB2 -0.00 0.16 0.15 -0.04 2.15 2.42 1jqiA1 MET 309 HB3 -0.03 -0.03 0.03 -0.04 2.03 1.95 1jqiA1 MET 309 HG2 -0.12 -0.12 0.03 -0.04 2.63 2.38 1jqiA1 MET 309 HG3 -0.07 0.17 0.09 -0.04 2.56 2.71 1jqiA1 MET 309 HE3 0.14 -0.01 -0.17 -0.04 2.10 2.02 1jqiA1 LEU 310 H -0.04 0.53 -0.14 -0.55 8.37 8.18 1jqiA1 LEU 310 HA -0.02 0.03 0.44 -0.75 4.35 4.04 1jqiA1 LEU 310 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1jqiA1 LEU 310 HB3 0.07 0.06 -0.13 -0.04 1.64 1.61 1jqiA1 LEU 310 HG 0.02 0.18 0.08 -0.04 1.64 1.88 1jqiA1 LEU 310 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 1jqiA1 LEU 310 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1jqiA1 LYS 311 H -0.34 0.44 -0.24 -0.55 8.42 7.73 1jqiA1 LYS 311 HA -0.61 0.08 0.41 -0.75 4.32 3.45 1jqiA1 LYS 311 HB2 -1.47 0.04 0.10 -0.04 1.87 0.50 1jqiA1 LYS 311 HB3 -0.52 0.09 0.17 -0.04 1.79 1.48 1jqiA1 LYS 311 HG2 -0.69 0.01 0.04 -0.04 1.46 0.78 1jqiA1 LYS 311 HG3 -1.03 -0.03 -0.00 -0.04 1.46 0.36 1jqiA1 LYS 311 HD2 -0.68 -0.10 -0.03 -0.04 1.69 0.84 1jqiA1 LYS 311 HD3 -0.39 0.04 -0.37 -0.04 1.68 0.91 1jqiA1 LYS 311 HE2 -1.14 -0.00 -0.03 -0.04 2.99 1.79 1jqiA1 LYS 311 HE3 -0.83 -0.07 -0.05 -0.04 2.99 2.01 1jqiA1 ASP 312 H -0.16 0.33 -0.18 -0.55 8.40 7.85 1jqiA1 ASP 312 HA -0.10 0.04 0.47 -0.75 4.63 4.28 1jqiA1 ASP 312 HB2 -0.07 0.13 0.20 -0.04 2.71 2.93 1jqiA1 ASP 312 HB3 -0.04 0.00 0.06 -0.04 2.70 2.68 1jqiA1 ASN 313 H -0.07 0.47 -0.21 -0.55 8.53 8.17 1jqiA1 ASN 313 HA -0.03 0.07 0.56 -0.75 4.76 4.61 1jqiA1 ASN 313 HB2 -0.02 0.04 0.11 -0.04 2.88 2.96 1jqiA1 ASN 313 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.83 1jqiA1 ASN 313 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 1jqiA1 ASN 313 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1jqiA1 LYS 314 H -0.07 0.29 -0.70 -0.55 8.42 7.39 1jqiA1 LYS 314 HA -0.01 0.04 0.29 -0.75 4.32 3.89 1jqiA1 LYS 314 HB2 -0.01 0.18 -0.10 -0.04 1.87 1.89 1jqiA1 LYS 314 HB3 -0.01 -0.09 0.22 -0.04 1.79 1.87 1jqiA1 LYS 314 HG2 -0.04 0.13 -0.13 -0.04 1.46 1.37 1jqiA1 LYS 314 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1jqiA1 LYS 314 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 1jqiA1 LYS 314 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 1jqiA1 LYS 314 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 1jqiA1 LYS 314 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1jqiA1 LYS 315 H 0.03 0.59 -0.01 -0.55 8.42 8.46 1jqiA1 LYS 315 HA 0.04 0.17 0.85 -0.75 4.32 4.64 1jqiA1 LYS 315 HB2 0.04 -0.04 0.02 -0.04 1.87 1.85 1jqiA1 LYS 315 HB3 0.05 0.01 0.05 -0.04 1.79 1.85 1jqiA1 LYS 315 HG2 0.01 0.17 -0.33 -0.04 1.46 1.27 1jqiA1 LYS 315 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 1jqiA1 LYS 315 HD2 0.02 -0.06 0.04 -0.04 1.69 1.64 1jqiA1 LYS 315 HD3 0.02 0.07 0.08 -0.04 1.68 1.81 1jqiA1 LYS 315 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 1jqiA1 LYS 315 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1jqiA1 PRO 316 HA 0.03 0.01 0.47 -0.51 4.44 4.44 1jqiA1 PRO 316 HB2 0.02 -0.08 0.03 -0.04 2.28 2.21 1jqiA1 PRO 316 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1jqiA1 PRO 316 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1jqiA1 PRO 316 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1jqiA1 PRO 316 HD2 0.04 0.11 0.24 -0.04 3.68 4.03 1jqiA1 PRO 316 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 1jqiA1 PHE 317 H -0.31 0.08 0.19 -0.55 8.34 7.75 1jqiA1 PHE 317 HA -0.03 0.13 0.74 -0.75 4.62 4.70 1jqiA1 PHE 317 HB2 -0.02 -0.07 0.16 -0.04 3.15 3.18 1jqiA1 PHE 317 HB3 -0.03 0.16 -0.28 -0.04 3.06 2.87 1jqiA1 PHE 317 HD2 -0.04 0.16 -0.06 -0.04 7.28 7.29 1jqiA1 PHE 317 HE2 -0.08 0.07 -0.25 -0.04 7.38 7.08 1jqiA1 PHE 317 HZ -0.14 0.05 -0.07 -0.04 7.32 7.11 1jqiA1 THR 318 H -0.32 0.12 0.12 -0.55 8.28 7.66 1jqiA1 THR 318 HA -0.34 0.14 0.44 -0.75 4.39 3.87 1jqiA1 THR 318 HB -0.50 -0.02 0.11 -0.04 4.32 3.87 1jqiA1 THR 318 HG23 -0.24 0.02 -0.07 -0.04 1.22 0.89 1jqiA1 LYS 319 H -0.30 0.12 -0.10 -0.55 8.42 7.59 1jqiA1 LYS 319 HA -0.19 0.11 0.41 -0.75 4.32 3.89 1jqiA1 LYS 319 HB2 -0.16 0.04 0.06 -0.04 1.87 1.77 1jqiA1 LYS 319 HB3 -0.07 -0.01 0.04 -0.04 1.79 1.71 1jqiA1 LYS 319 HG2 -0.00 0.01 -0.30 -0.04 1.46 1.13 1jqiA1 LYS 319 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1jqiA1 LYS 319 HD2 0.08 0.06 -0.05 -0.04 1.69 1.74 1jqiA1 LYS 319 HD3 0.06 0.01 -0.09 -0.04 1.68 1.62 1jqiA1 LYS 319 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 1jqiA1 LYS 319 HE3 0.05 0.05 -0.06 -0.04 2.99 2.99 1jqiA1 GLU 320 H -0.01 0.08 -0.25 -0.55 8.60 7.87 1jqiA1 GLU 320 HA 0.02 0.05 0.37 -0.75 4.29 3.98 1jqiA1 GLU 320 HB2 0.11 0.07 0.09 -0.04 2.09 2.32 1jqiA1 GLU 320 HB3 0.07 0.02 -0.02 -0.04 1.99 2.02 1jqiA1 GLU 320 HG2 0.06 0.08 -0.03 -0.04 2.34 2.40 1jqiA1 GLU 320 HG3 0.03 0.00 -0.01 -0.04 2.34 2.33 1jqiA1 SER 321 H 0.06 0.54 -0.25 -0.55 8.46 8.26 1jqiA1 SER 321 HA 0.11 0.01 0.45 -0.75 4.49 4.30 1jqiA1 SER 321 HB2 0.32 0.05 0.14 -0.04 3.95 4.42 1jqiA1 SER 321 HB3 0.02 0.04 0.21 -0.04 3.93 4.16 1jqiA1 ALA 322 H -0.03 0.47 -0.10 -0.55 8.40 8.19 1jqiA1 ALA 322 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1jqiA1 ALA 322 HB3 -0.04 0.02 0.14 -0.04 1.41 1.50 1jqiA1 MET 323 H 0.00 0.53 -0.19 -0.55 8.47 8.26 1jqiA1 MET 323 HA 0.00 -0.00 0.40 -0.75 4.52 4.17 1jqiA1 MET 323 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 1jqiA1 MET 323 HB3 0.01 -0.03 -0.05 -0.04 2.03 1.91 1jqiA1 MET 323 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 1jqiA1 MET 323 HG3 0.00 0.08 0.01 -0.04 2.56 2.61 1jqiA1 MET 323 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1jqiA1 ALA 324 H 0.03 0.53 -0.19 -0.55 8.40 8.21 1jqiA1 ALA 324 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1jqiA1 ALA 324 HB3 0.04 0.05 -0.02 -0.04 1.41 1.43 1jqiA1 LYS 325 H 0.03 0.57 -0.10 -0.55 8.42 8.37 1jqiA1 LYS 325 HA 0.02 -0.04 0.42 -0.75 4.32 3.97 1jqiA1 LYS 325 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 1jqiA1 LYS 325 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 1jqiA1 LYS 325 HG2 0.04 -0.11 0.04 -0.04 1.46 1.39 1jqiA1 LYS 325 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 1jqiA1 LYS 325 HD2 0.02 -0.03 -0.16 -0.04 1.69 1.49 1jqiA1 LYS 325 HD3 0.03 -0.11 -0.29 -0.04 1.68 1.28 1jqiA1 LYS 325 HE2 0.10 -0.10 -0.02 -0.04 2.99 2.93 1jqiA1 LYS 325 HE3 0.05 0.02 -0.09 -0.04 2.99 2.93 1jqiA1 LEU 326 H 0.01 0.58 -0.15 -0.55 8.37 8.26 1jqiA1 LEU 326 HA 0.00 0.03 0.41 -0.75 4.35 4.04 1jqiA1 LEU 326 HB2 0.00 0.03 0.11 -0.04 1.64 1.75 1jqiA1 LEU 326 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1jqiA1 LEU 326 HG -0.00 -0.01 -0.23 -0.04 1.64 1.35 1jqiA1 LEU 326 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.96 1jqiA1 LEU 326 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 1jqiA1 ALA 327 H -0.00 0.65 0.01 -0.55 8.40 8.51 1jqiA1 ALA 327 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 1jqiA1 ALA 327 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1jqiA1 ALA 328 H -0.01 0.70 -0.12 -0.55 8.40 8.42 1jqiA1 ALA 328 HA -0.03 -0.00 0.44 -0.75 4.34 3.99 1jqiA1 ALA 328 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1jqiA1 SER 329 H 0.00 0.66 -0.06 -0.55 8.46 8.51 1jqiA1 SER 329 HA 0.00 -0.03 0.41 -0.75 4.49 4.12 1jqiA1 SER 329 HB2 -0.00 -0.19 -0.44 -0.04 3.95 3.28 1jqiA1 SER 329 HB3 0.02 0.13 0.03 -0.04 3.93 4.07 1jqiA1 GLU 330 H -0.01 0.66 -0.08 -0.55 8.60 8.63 1jqiA1 GLU 330 HA -0.01 -0.01 0.44 -0.75 4.29 3.95 1jqiA1 GLU 330 HB2 -0.01 0.15 0.12 -0.04 2.09 2.31 1jqiA1 GLU 330 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1jqiA1 GLU 330 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1jqiA1 GLU 330 HG3 -0.01 0.11 0.09 -0.04 2.34 2.49 1jqiA1 ALA 331 H -0.01 0.49 -0.35 -0.55 8.40 7.98 1jqiA1 ALA 331 HA -0.00 -0.02 0.46 -0.75 4.34 4.02 1jqiA1 ALA 331 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1jqiA1 ALA 332 H -0.00 0.53 -0.17 -0.55 8.40 8.20 1jqiA1 ALA 332 HA 0.00 -0.02 0.41 -0.75 4.34 3.97 1jqiA1 ALA 332 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1jqiA1 THR 333 H 0.01 0.45 -0.17 -0.55 8.28 8.03 1jqiA1 THR 333 HA 0.08 0.05 0.43 -0.75 4.39 4.20 1jqiA1 THR 333 HB 0.00 0.09 0.11 -0.04 4.32 4.49 1jqiA1 THR 333 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1jqiA1 ALA 334 H 0.04 0.49 -0.13 -0.55 8.40 8.25 1jqiA1 ALA 334 HA 0.06 0.01 0.38 -0.75 4.34 4.04 1jqiA1 ALA 334 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1jqiA1 ILE 335 H 0.05 0.76 -0.05 -0.55 8.25 8.46 1jqiA1 ILE 335 HA 0.05 -0.01 0.43 -0.75 4.18 3.90 1jqiA1 ILE 335 HB 0.02 0.08 0.15 -0.04 1.89 2.10 1jqiA1 ILE 335 HG12 0.01 -0.11 0.08 -0.04 1.49 1.43 1jqiA1 ILE 335 HG13 0.01 0.10 0.15 -0.04 1.21 1.43 1jqiA1 ILE 335 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1jqiA1 ILE 335 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.79 1jqiA1 SER 336 H 0.10 0.70 -0.12 -0.55 8.46 8.59 1jqiA1 SER 336 HA 0.11 -0.01 0.46 -0.75 4.49 4.29 1jqiA1 SER 336 HB2 0.25 -0.11 -0.14 -0.04 3.95 3.91 1jqiA1 SER 336 HB3 0.13 0.02 -0.01 -0.04 3.93 4.03 1jqiA1 HIS 337 H 0.25 0.50 -0.39 -0.55 8.41 8.23 1jqiA1 HIS 337 HA -0.26 0.00 0.45 -0.75 4.63 4.07 1jqiA1 HIS 337 HB2 0.28 0.06 0.13 -0.04 3.26 3.68 1jqiA1 HIS 337 HB3 0.08 0.17 0.21 -0.04 3.20 3.61 1jqiA1 HIS 337 HD2 0.08 -0.00 0.00 -0.04 6.97 7.01 1jqiA1 HIS 337 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 1jqiA1 GLN 338 H 0.13 0.52 -0.12 -0.55 8.47 8.45 1jqiA1 GLN 338 HA 0.04 0.01 0.50 -0.75 4.36 4.15 1jqiA1 GLN 338 HB2 0.07 0.14 0.13 -0.04 2.15 2.45 1jqiA1 GLN 338 HB3 0.05 -0.06 0.00 -0.04 2.02 1.97 1jqiA1 GLN 338 HG2 0.15 0.13 0.04 -0.04 2.40 2.67 1jqiA1 GLN 338 HG3 0.08 -0.03 -0.00 -0.04 2.39 2.39 1jqiA1 GLN 338 HE21 0.16 -0.02 -0.04 -0.04 6.97 7.03 1jqiA1 GLN 338 HE22 0.46 0.01 -0.19 -0.04 7.69 7.93 1jqiA1 ALA 339 H 0.02 0.41 -0.34 -0.55 8.40 7.94 1jqiA1 ALA 339 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1jqiA1 ALA 339 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1jqiA1 ILE 340 H -0.12 0.46 -0.16 -0.55 8.25 7.88 1jqiA1 ILE 340 HA -0.12 -0.02 0.38 -0.75 4.18 3.66 1jqiA1 ILE 340 HB -0.37 0.16 0.12 -0.04 1.89 1.76 1jqiA1 ILE 340 HG12 -0.12 -0.00 -0.11 -0.04 1.49 1.22 1jqiA1 ILE 340 HG13 -0.15 0.16 0.04 -0.04 1.21 1.22 1jqiA1 ILE 340 HG23 -0.14 -0.03 -0.27 -0.04 0.93 0.45 1jqiA1 ILE 340 HD13 -0.43 -0.02 -0.02 -0.04 0.88 0.36 1jqiA1 GLN 341 H -0.19 0.38 -0.26 -0.55 8.47 7.84 1jqiA1 GLN 341 HA -0.12 0.00 0.35 -0.75 4.36 3.84 1jqiA1 GLN 341 HB2 -0.17 0.09 0.13 -0.04 2.15 2.17 1jqiA1 GLN 341 HB3 -0.04 0.10 0.13 -0.04 2.02 2.17 1jqiA1 GLN 341 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1jqiA1 GLN 341 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.20 1jqiA1 GLN 341 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 1jqiA1 GLN 341 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1jqiA1 ILE 342 H -0.03 0.66 -0.10 -0.55 8.25 8.23 1jqiA1 ILE 342 HA 0.03 -0.02 0.43 -0.75 4.18 3.87 1jqiA1 ILE 342 HB 0.02 0.09 0.18 -0.04 1.89 2.14 1jqiA1 ILE 342 HG12 0.05 -0.09 0.05 -0.04 1.49 1.46 1jqiA1 ILE 342 HG13 0.02 0.09 0.10 -0.04 1.21 1.39 1jqiA1 ILE 342 HG23 0.12 -0.01 -0.05 -0.04 0.93 0.94 1jqiA1 ILE 342 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 1jqiA1 LEU 343 H -0.11 0.44 -0.36 -0.55 8.37 7.79 1jqiA1 LEU 343 HA -0.47 0.06 0.50 -0.75 4.35 3.68 1jqiA1 LEU 343 HB2 -0.22 0.19 0.11 -0.04 1.64 1.68 1jqiA1 LEU 343 HB3 -0.33 -0.21 -0.20 -0.04 1.64 0.86 1jqiA1 LEU 343 HG -1.30 -0.04 -0.02 -0.04 1.64 0.23 1jqiA1 LEU 343 HD13 -0.19 0.05 -0.11 -0.04 0.93 0.65 1jqiA1 LEU 343 HD23 -0.22 -0.00 -0.14 -0.04 0.89 0.48 1jqiA1 GLY 344 H -0.07 0.41 -0.37 -0.55 8.43 7.86 1jqiA1 GLY 344 HA2 -0.04 0.10 0.32 -0.51 4.01 3.88 1jqiA1 GLY 344 HA3 -0.00 -0.01 0.46 -0.51 4.01 3.94 1jqiA1 GLY 345 H -0.01 0.16 0.22 -0.55 8.43 8.26 1jqiA1 GLY 345 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1jqiA1 GLY 345 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1jqiA1 MET 346 H -0.03 0.29 -0.14 -0.55 8.47 8.04 1jqiA1 MET 346 HA -0.02 -0.01 0.39 -0.75 4.52 4.12 1jqiA1 MET 346 HB2 -0.21 0.30 0.09 -0.04 2.15 2.29 1jqiA1 MET 346 HB3 -0.16 -0.03 0.02 -0.04 2.03 1.81 1jqiA1 MET 346 HG2 0.06 -0.05 0.08 -0.04 2.63 2.67 1jqiA1 MET 346 HG3 0.15 0.04 0.06 -0.04 2.56 2.77 1jqiA1 MET 346 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 1jqiA1 GLY 347 H -0.09 0.54 -0.77 -0.55 8.43 7.56 1jqiA1 GLY 347 HA2 -0.12 -0.03 0.47 -0.51 4.01 3.82 1jqiA1 GLY 347 HA3 -0.10 0.17 0.30 -0.51 4.01 3.87 1jqiA1 TYR 348 H 0.07 0.48 -0.26 -0.55 8.29 8.04 1jqiA1 TYR 348 HA -0.08 0.12 0.72 -0.75 4.56 4.57 1jqiA1 TYR 348 HB2 -0.07 0.00 0.04 -0.04 3.06 2.99 1jqiA1 TYR 348 HB3 -0.05 0.04 0.05 -0.04 2.98 2.98 1jqiA1 TYR 348 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.04 1jqiA1 TYR 348 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79 1jqiA1 VAL 349 H -0.01 0.23 -0.18 -0.55 8.24 7.73 1jqiA1 VAL 349 HA -0.08 0.24 0.99 -0.75 4.13 4.52 1jqiA1 VAL 349 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 1jqiA1 VAL 349 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1jqiA1 VAL 349 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 1jqiA1 THR 350 H -0.06 0.15 0.16 -0.55 8.28 7.99 1jqiA1 THR 350 HA -0.08 0.17 0.42 -0.75 4.39 4.15 1jqiA1 THR 350 HB -0.05 0.03 0.13 -0.04 4.32 4.39 1jqiA1 THR 350 HG23 -0.07 0.01 0.05 -0.04 1.22 1.16 1jqiA1 GLU 351 H -0.04 -0.02 -0.44 -0.55 8.60 7.56 1jqiA1 GLU 351 HA -0.03 0.06 0.40 -0.75 4.29 3.97 1jqiA1 GLU 351 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1jqiA1 GLU 351 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1jqiA1 GLU 351 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1jqiA1 GLU 351 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1jqiA1 MET 352 H -0.07 0.31 -0.17 -0.55 8.47 8.00 1jqiA1 MET 352 HA -0.06 0.20 0.85 -0.75 4.52 4.75 1jqiA1 MET 352 HB2 -0.10 0.16 0.13 -0.04 2.15 2.30 1jqiA1 MET 352 HB3 -0.10 -0.10 0.11 -0.04 2.03 1.90 1jqiA1 MET 352 HG2 -0.05 -0.13 -0.12 -0.04 2.63 2.30 1jqiA1 MET 352 HG3 -0.11 0.02 -0.02 -0.04 2.56 2.41 1jqiA1 MET 352 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 1jqiA1 PRO 353 HA -0.29 0.13 0.64 -0.51 4.44 4.42 1jqiA1 PRO 353 HB2 -0.80 0.00 0.09 -0.04 2.28 1.53 1jqiA1 PRO 353 HB3 -0.21 0.08 0.09 -0.04 2.02 1.94 1jqiA1 PRO 353 HG2 -0.19 0.02 -0.01 -0.04 2.03 1.81 1jqiA1 PRO 353 HG3 -0.03 0.10 0.08 -0.04 2.03 2.13 1jqiA1 PRO 353 HD2 -0.08 0.08 0.23 -0.04 3.68 3.88 1jqiA1 PRO 353 HD3 -0.07 0.22 0.20 -0.04 3.65 3.96 1jqiA1 ALA 354 H -0.20 0.18 -0.21 -0.55 8.40 7.62 1jqiA1 ALA 354 HA -0.06 0.05 0.38 -0.75 4.34 3.96 1jqiA1 ALA 354 HB3 -0.07 0.04 0.01 -0.04 1.41 1.36 1jqiA1 GLU 355 H -0.13 0.27 -0.20 -0.55 8.60 8.00 1jqiA1 GLU 355 HA 0.00 0.07 0.48 -0.75 4.29 4.09 1jqiA1 GLU 355 HB2 -0.08 -0.04 0.01 -0.04 2.09 1.95 1jqiA1 GLU 355 HB3 -0.11 0.24 0.04 -0.04 1.99 2.13 1jqiA1 GLU 355 HG2 -0.13 0.04 -0.39 -0.04 2.34 1.82 1jqiA1 GLU 355 HG3 -0.12 0.01 -0.08 -0.04 2.34 2.11 1jqiA1 ARG 356 H -0.18 0.22 -0.33 -0.55 8.46 7.62 1jqiA1 ARG 356 HA -0.04 0.07 0.47 -0.75 4.34 4.09 1jqiA1 ARG 356 HB2 -0.13 0.05 0.12 -0.04 1.90 1.89 1jqiA1 ARG 356 HB3 -0.23 0.16 0.11 -0.04 1.80 1.79 1jqiA1 ARG 356 HG2 -0.02 -0.14 0.10 -0.04 1.67 1.57 1jqiA1 ARG 356 HG3 -0.05 0.05 0.06 -0.04 1.67 1.68 1jqiA1 ARG 356 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 1jqiA1 ARG 356 HD3 -0.01 -0.07 0.00 -0.04 3.22 3.11 1jqiA1 TYR 357 H -0.19 0.51 -0.13 -0.55 8.29 7.94 1jqiA1 TYR 357 HA 0.02 -0.03 0.42 -0.75 4.56 4.21 1jqiA1 TYR 357 HB2 0.04 0.19 0.18 -0.04 3.06 3.43 1jqiA1 TYR 357 HB3 0.04 -0.02 0.05 -0.04 2.98 3.00 1jqiA1 TYR 357 HD2 0.01 -0.08 -0.02 -0.04 7.15 7.01 1jqiA1 TYR 357 HE2 0.00 0.03 -0.09 -0.04 6.85 6.76 1jqiA1 TYR 358 H 0.23 0.46 -0.22 -0.55 8.29 8.22 1jqiA1 TYR 358 HA 0.06 0.00 0.37 -0.75 4.56 4.24 1jqiA1 TYR 358 HB2 0.03 0.12 0.09 -0.04 3.06 3.26 1jqiA1 TYR 358 HB3 0.00 0.16 0.13 -0.04 2.98 3.24 1jqiA1 TYR 358 HD2 0.05 0.01 -0.07 -0.04 7.15 7.10 1jqiA1 TYR 358 HE2 0.14 0.01 -0.01 -0.04 6.85 6.94 1jqiA1 ARG 359 H 0.09 0.49 -0.18 -0.55 8.46 8.30 1jqiA1 ARG 359 HA -0.12 0.02 0.43 -0.75 4.34 3.91 1jqiA1 ARG 359 HB2 -0.01 0.05 0.19 -0.04 1.90 2.09 1jqiA1 ARG 359 HB3 -0.04 0.04 -0.16 -0.04 1.80 1.60 1jqiA1 ARG 359 HG2 -0.01 -0.09 0.00 -0.04 1.67 1.52 1jqiA1 ARG 359 HG3 0.05 0.21 0.09 -0.04 1.67 1.97 1jqiA1 ARG 359 HD2 -0.03 0.22 0.08 -0.04 3.22 3.44 1jqiA1 ARG 359 HD3 -0.02 -0.06 0.00 -0.04 3.22 3.10 1jqiA1 ASP 360 H 0.03 0.73 -0.03 -0.55 8.40 8.59 1jqiA1 ASP 360 HA -0.04 -0.14 0.50 -0.75 4.63 4.20 1jqiA1 ASP 360 HB2 0.08 0.18 0.17 -0.04 2.71 3.09 1jqiA1 ASP 360 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 1jqiA1 ALA 361 H 0.02 0.67 -0.17 -0.55 8.40 8.37 1jqiA1 ALA 361 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1jqiA1 ALA 361 HB3 0.02 0.02 -0.07 -0.04 1.41 1.33 1jqiA1 ARG 362 H -0.14 0.41 -0.32 -0.55 8.46 7.86 1jqiA1 ARG 362 HA -0.13 0.01 0.30 -0.75 4.34 3.76 1jqiA1 ARG 362 HB2 -0.25 0.15 0.13 -0.04 1.90 1.88 1jqiA1 ARG 362 HB3 -0.17 0.07 0.04 -0.04 1.80 1.70 1jqiA1 ARG 362 HG2 -0.15 -0.00 -0.00 -0.04 1.67 1.47 1jqiA1 ARG 362 HG3 -0.14 -0.07 -0.04 -0.04 1.67 1.38 1jqiA1 ARG 362 HD2 -0.14 -0.02 0.07 -0.04 3.22 3.09 1jqiA1 ARG 362 HD3 -0.20 0.05 0.02 -0.04 3.22 3.04 1jqiA1 ILE 363 H -0.18 0.35 -0.42 -0.55 8.25 7.45 1jqiA1 ILE 363 HA -0.30 0.05 0.50 -0.75 4.18 3.68 1jqiA1 ILE 363 HB -0.28 -0.00 0.03 -0.04 1.89 1.59 1jqiA1 ILE 363 HG12 -0.61 0.04 -0.04 -0.04 1.49 0.85 1jqiA1 ILE 363 HG13 -1.75 -0.06 -0.03 -0.04 1.21 -0.67 1jqiA1 ILE 363 HG23 -0.37 0.12 -0.07 -0.04 0.93 0.57 1jqiA1 ILE 363 HD13 -0.35 -0.01 0.05 -0.04 0.88 0.54 1jqiA1 THR 364 H -0.14 0.46 -0.15 -0.55 8.28 7.90 1jqiA1 THR 364 HA 0.09 0.04 0.35 -0.75 4.39 4.12 1jqiA1 THR 364 HB 0.06 0.01 0.11 -0.04 4.32 4.46 1jqiA1 THR 364 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1jqiA1 GLU 365 H -0.09 0.27 -0.53 -0.55 8.60 7.70 1jqiA1 GLU 365 HA -0.01 0.12 0.56 -0.75 4.29 4.20 1jqiA1 GLU 365 HB2 -0.07 0.19 0.04 -0.04 2.09 2.21 1jqiA1 GLU 365 HB3 -0.04 -0.13 0.09 -0.04 1.99 1.87 1jqiA1 GLU 365 HG2 -0.02 -0.04 -0.13 -0.04 2.34 2.11 1jqiA1 GLU 365 HG3 -0.04 0.08 -0.17 -0.04 2.34 2.17 1jqiA1 ILE 366 H -0.12 0.46 -0.35 -0.55 8.25 7.69 1jqiA1 ILE 366 HA -0.05 0.05 1.09 -0.75 4.18 4.52 1jqiA1 ILE 366 HB -0.21 0.04 0.18 -0.04 1.89 1.87 1jqiA1 ILE 366 HG12 -0.10 -0.06 -0.08 -0.04 1.49 1.21 1jqiA1 ILE 366 HG13 -0.12 0.01 -0.21 -0.04 1.21 0.85 1jqiA1 ILE 366 HG23 -0.16 -0.04 -0.12 -0.04 0.93 0.57 1jqiA1 ILE 366 HD13 -0.16 -0.01 -0.03 -0.04 0.88 0.64 1jqiA1 TYR 367 H -0.09 0.34 0.13 -0.55 8.29 8.12 1jqiA1 TYR 367 HA -0.07 -0.03 0.43 -0.75 4.56 4.14 1jqiA1 TYR 367 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.05 1jqiA1 TYR 367 HB3 -0.08 -0.01 0.08 -0.04 2.98 2.92 1jqiA1 TYR 367 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 1jqiA1 TYR 367 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1jqiA1 GLU 368 H 0.07 0.08 0.14 -0.55 8.60 8.33 1jqiA1 GLU 368 HA -0.01 -0.02 0.29 -0.75 4.29 3.79 1jqiA1 GLU 368 HB2 -0.05 0.29 0.08 -0.04 2.09 2.37 1jqiA1 GLU 368 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.01 1jqiA1 GLU 368 HG2 -0.16 -0.03 -0.01 -0.04 2.34 2.10 1jqiA1 GLU 368 HG3 -0.45 -0.01 -0.27 -0.04 2.34 1.57 1jqiA1 GLY 369 H 0.04 -0.03 -0.24 -0.55 8.43 7.65 1jqiA1 GLY 369 HA2 0.01 -0.16 0.35 -0.51 4.01 3.70 1jqiA1 GLY 369 HA3 0.01 0.18 0.76 -0.51 4.01 4.45 1jqiA1 THR 370 H 0.00 -0.08 0.15 -0.55 8.28 7.81 1jqiA1 THR 370 HA -0.00 0.40 0.49 -0.75 4.39 4.53 1jqiA1 THR 370 HB -0.02 0.01 0.25 -0.04 4.32 4.52 1jqiA1 THR 370 HG23 -0.03 0.00 0.14 -0.04 1.22 1.29 1jqiA1 SER 371 H -0.01 0.47 0.30 -0.55 8.46 8.67 1jqiA1 SER 371 HA 0.00 0.11 0.41 -0.75 4.49 4.27 1jqiA1 SER 371 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1jqiA1 SER 371 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1jqiA1 GLU 372 H -0.01 0.10 -0.19 -0.55 8.60 7.96 1jqiA1 GLU 372 HA 0.00 0.11 0.41 -0.75 4.29 4.06 1jqiA1 GLU 372 HB2 0.00 -0.05 0.06 -0.04 2.09 2.05 1jqiA1 GLU 372 HB3 0.00 0.04 0.00 -0.04 1.99 1.99 1jqiA1 GLU 372 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 1jqiA1 GLU 372 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1jqiA1 ILE 373 H 0.00 0.16 -0.28 -0.55 8.25 7.59 1jqiA1 ILE 373 HA 0.01 0.04 0.47 -0.75 4.18 3.95 1jqiA1 ILE 373 HB 0.01 0.06 0.10 -0.04 1.89 2.02 1jqiA1 ILE 373 HG12 0.02 0.01 0.08 -0.04 1.49 1.56 1jqiA1 ILE 373 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1jqiA1 ILE 373 HG23 0.01 0.02 -0.16 -0.04 0.93 0.77 1jqiA1 ILE 373 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.79 1jqiA1 GLN 374 H 0.01 0.50 -0.20 -0.55 8.47 8.23 1jqiA1 GLN 374 HA 0.00 0.03 0.43 -0.75 4.36 4.07 1jqiA1 GLN 374 HB2 0.00 0.08 0.10 -0.04 2.15 2.30 1jqiA1 GLN 374 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1jqiA1 GLN 374 HG2 0.01 0.22 -0.19 -0.04 2.40 2.39 1jqiA1 GLN 374 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1jqiA1 GLN 374 HE21 -0.00 0.08 0.09 -0.04 6.97 7.09 1jqiA1 GLN 374 HE22 0.01 0.35 -0.11 -0.04 7.69 7.90 1jqiA1 ARG 375 H 0.01 0.49 -0.25 -0.55 8.46 8.15 1jqiA1 ARG 375 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1jqiA1 ARG 375 HB2 0.01 0.15 0.17 -0.04 1.90 2.19 1jqiA1 ARG 375 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1jqiA1 ARG 375 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 1jqiA1 ARG 375 HG3 0.00 0.22 0.08 -0.04 1.67 1.93 1jqiA1 ARG 375 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1jqiA1 ARG 375 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1jqiA1 LEU 376 H 0.02 0.35 -0.23 -0.55 8.37 7.96 1jqiA1 LEU 376 HA 0.02 0.03 0.45 -0.75 4.35 4.10 1jqiA1 LEU 376 HB2 0.02 0.11 0.18 -0.04 1.64 1.91 1jqiA1 LEU 376 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1jqiA1 LEU 376 HG 0.01 0.19 0.07 -0.04 1.64 1.87 1jqiA1 LEU 376 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1jqiA1 LEU 376 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1jqiA1 VAL 377 H 0.03 0.54 -0.15 -0.55 8.24 8.11 1jqiA1 VAL 377 HA 0.09 -0.00 0.38 -0.75 4.13 3.84 1jqiA1 VAL 377 HB 0.00 0.16 0.20 -0.04 2.12 2.44 1jqiA1 VAL 377 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.71 1jqiA1 VAL 377 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 1jqiA1 ILE 378 H 0.02 0.61 -0.13 -0.55 8.25 8.21 1jqiA1 ILE 378 HA 0.03 -0.05 0.41 -0.75 4.18 3.82 1jqiA1 ILE 378 HB 0.02 0.11 0.14 -0.04 1.89 2.12 1jqiA1 ILE 378 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.44 1jqiA1 ILE 378 HG13 0.00 0.24 0.08 -0.04 1.21 1.49 1jqiA1 ILE 378 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1jqiA1 ILE 378 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.64 1jqiA1 ALA 379 H 0.04 0.57 -0.12 -0.55 8.40 8.34 1jqiA1 ALA 379 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 1jqiA1 ALA 379 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1jqiA1 GLY 380 H 0.07 0.56 -0.19 -0.55 8.43 8.33 1jqiA1 GLY 380 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1jqiA1 GLY 380 HA3 0.04 0.07 0.32 -0.51 4.01 3.92 1jqiA1 HIS 381 H 0.24 0.47 -0.12 -0.55 8.41 8.46 1jqiA1 HIS 381 HA 0.01 0.06 0.55 -0.75 4.63 4.50 1jqiA1 HIS 381 HB2 0.01 0.12 0.15 -0.04 3.26 3.50 1jqiA1 HIS 381 HB3 0.01 -0.04 0.00 -0.04 3.20 3.12 1jqiA1 HIS 381 HD2 -0.02 -0.00 0.01 -0.04 6.97 6.92 1jqiA1 HIS 381 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1jqiA1 LEU 382 H 0.12 0.60 -0.06 -0.55 8.37 8.49 1jqiA1 LEU 382 HA 0.13 0.02 0.44 -0.75 4.35 4.18 1jqiA1 LEU 382 HB2 0.10 0.05 0.10 -0.04 1.64 1.84 1jqiA1 LEU 382 HB3 0.09 0.06 0.18 -0.04 1.64 1.93 1jqiA1 LEU 382 HG 0.09 -0.03 -0.03 -0.04 1.64 1.63 1jqiA1 LEU 382 HD13 0.10 -0.00 -0.26 -0.04 0.93 0.72 1jqiA1 LEU 382 HD23 0.23 -0.01 0.02 -0.04 0.89 1.09 1jqiA1 LEU 383 H 0.08 0.67 -0.09 -0.55 8.37 8.48 1jqiA1 LEU 383 HA 0.14 0.03 0.41 -0.75 4.35 4.17 1jqiA1 LEU 383 HB2 0.02 0.11 0.13 -0.04 1.64 1.87 1jqiA1 LEU 383 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1jqiA1 LEU 383 HG 0.02 0.11 0.09 -0.04 1.64 1.82 1jqiA1 LEU 383 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1jqiA1 LEU 383 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1jqiA1 ARG 384 H 0.02 0.39 -0.26 -0.55 8.46 8.06 1jqiA1 ARG 384 HA 0.00 -0.00 0.42 -0.75 4.34 4.00 1jqiA1 ARG 384 HB2 -0.09 0.15 0.20 -0.04 1.90 2.11 1jqiA1 ARG 384 HB3 -0.06 0.09 0.16 -0.04 1.80 1.95 1jqiA1 ARG 384 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.52 1jqiA1 ARG 384 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.62 1jqiA1 ARG 384 HD2 -0.14 -0.02 -0.00 -0.04 3.22 3.02 1jqiA1 ARG 384 HD3 -0.09 -0.02 0.00 -0.04 3.22 3.07 1jqiA1 SER 385 H 0.05 0.45 -0.31 -0.55 8.46 8.11 1jqiA1 SER 385 HA -0.03 0.02 0.44 -0.75 4.49 4.17 1jqiA1 SER 385 HB2 -0.10 -0.07 0.09 -0.04 3.95 3.84 1jqiA1 SER 385 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 1jqiA1 TYR 386 H 0.17 0.28 -0.44 -0.55 8.29 7.75 1jqiA1 TYR 386 HA 0.00 0.08 0.66 -0.75 4.56 4.55 1jqiA1 TYR 386 HB2 0.00 0.09 0.16 -0.04 3.06 3.27 1jqiA1 TYR 386 HB3 -0.00 -0.05 0.02 -0.04 2.98 2.90 1jqiA1 TYR 386 HD2 0.00 0.18 0.02 -0.04 7.15 7.31 1jqiA1 TYR 386 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.75 1jqiA1 ARG 387 H 0.08 0.31 -0.24 -0.55 8.46 8.05 1jqiA1 ARG 387 HA 0.05 0.04 0.29 -0.75 4.34 3.97 1jqiA1 ARG 387 HB2 0.02 0.15 0.14 -0.04 1.90 2.16 1jqiA1 ARG 387 HB3 0.02 -0.07 0.07 -0.04 1.80 1.78 1jqiA1 ARG 387 HG2 0.05 0.41 0.02 -0.04 1.67 2.11 1jqiA1 ARG 387 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.53 1jqiA1 ARG 387 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1jqiA1 ARG 387 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17