============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 38 0.840 48.313 -20.142 -54.568 -99.200 -91.000 TRP 41 1.040 39.816 -24.859 -64.730 -99.200 -91.000 TRP6 41 1.020 37.500 -24.766 -65.135 -99.200 -91.000 TYR 42 0.840 41.280 -31.589 -59.799 -99.200 -91.000 TYR 55 0.840 50.316 -28.095 -62.007 -99.200 -91.000 TRP 56 1.040 51.739 -23.736 -59.881 -99.200 -91.000 TRP6 56 1.020 53.448 -24.927 -60.844 -99.200 -91.000 PHE 68 1.000 40.979 -30.925 -72.303 -99.200 -91.000 PHE 77 1.000 41.601 -17.613 -61.298 -99.200 -91.000 TYR 92 0.840 35.593 -30.471 -68.690 -99.200 -91.000 TYR 93 0.840 33.195 -31.463 -60.807 -99.200 -91.000 TYR 98 0.840 44.159 -16.718 -50.685 -99.200 -91.000 PHE 104 1.000 36.437 -30.009 -54.877 -99.200 -91.000 PHE 124 1.000 16.479 -57.928 -77.439 -99.200 -91.000 PHE 141 1.000 18.070 -53.559 -74.421 -99.200 -91.000 PHE 145 1.000 17.544 -42.089 -77.993 -99.200 -91.000 TYR 146 0.840 21.789 -34.261 -79.524 -99.200 -91.000 TRP 154 1.040 7.047 -50.901 -73.194 -99.200 -91.000 TRP6 154 1.020 8.351 -52.775 -73.242 -99.200 -91.000 TRP 169 1.040 15.348 -42.278 -70.091 -99.200 -91.000 TRP6 169 1.020 14.401 -42.419 -68.034 -99.200 -91.000 TYR 179 0.840 21.948 -37.591 -74.499 -99.200 -91.000 TYR 192 0.840 4.642 -63.218 -71.792 -99.200 -91.000 HIS 195 0.900 -3.049 -59.946 -72.598 -99.200 -91.000 TYR 198 0.840 3.033 -59.378 -74.727 -99.200 -91.000 HIS 204 0.900 14.024 -38.803 -80.947 -99.200 -91.000 PHE 215 1.000 7.251 -61.583 -77.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcqG1 ASP 1 HA -0.01 -0.02 0.18 -0.75 4.63 4.02 1xcqG1 ASP 1 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.60 1xcqG1 ASP 1 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 1xcqG1 ILE 2 H 0.00 0.12 0.00 -0.55 8.25 7.83 1xcqG1 ILE 2 HA 0.03 0.18 0.99 -0.75 4.18 4.62 1xcqG1 ILE 2 HB 0.01 -0.05 0.04 -0.04 1.89 1.85 1xcqG1 ILE 2 HG12 0.06 0.04 -0.25 -0.04 1.49 1.29 1xcqG1 ILE 2 HG13 0.01 -0.00 -0.49 -0.04 1.21 0.69 1xcqG1 ILE 2 HG23 0.06 -0.02 -0.29 -0.04 0.93 0.64 1xcqG1 ILE 2 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 1xcqG1 VAL 3 H 0.03 0.20 0.04 -0.55 8.24 7.96 1xcqG1 VAL 3 HA 0.02 0.04 0.26 -0.75 4.13 3.68 1xcqG1 VAL 3 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 1xcqG1 VAL 3 HG13 0.02 0.02 -0.02 -0.04 0.97 0.96 1xcqG1 VAL 3 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1xcqG1 MET 4 H 0.01 0.30 0.59 -0.55 8.47 8.82 1xcqG1 MET 4 HA -0.01 0.17 0.95 -0.75 4.52 4.89 1xcqG1 MET 4 HB2 -0.04 0.03 0.06 -0.04 2.15 2.17 1xcqG1 MET 4 HB3 -0.01 -0.04 -0.04 -0.04 2.03 1.90 1xcqG1 MET 4 HG2 -0.10 -0.05 -0.10 -0.04 2.63 2.34 1xcqG1 MET 4 HG3 -0.05 -0.08 -0.15 -0.04 2.56 2.23 1xcqG1 MET 4 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.76 1xcqG1 SER 5 H 0.00 0.38 0.10 -0.55 8.46 8.40 1xcqG1 SER 5 HA 0.02 0.12 1.10 -0.75 4.49 4.97 1xcqG1 SER 5 HB2 0.04 0.11 0.18 -0.04 3.95 4.24 1xcqG1 SER 5 HB3 0.04 -0.04 0.05 -0.04 3.93 3.93 1xcqG1 GLN 6 H 0.03 0.18 0.28 -0.55 8.47 8.41 1xcqG1 GLN 6 HA 0.07 0.32 1.05 -0.75 4.36 5.04 1xcqG1 GLN 6 HB2 -0.04 -0.05 -0.07 -0.04 2.15 1.96 1xcqG1 GLN 6 HB3 0.03 -0.19 0.01 -0.04 2.02 1.82 1xcqG1 GLN 6 HG2 0.15 0.14 -0.23 -0.04 2.40 2.42 1xcqG1 GLN 6 HG3 0.09 0.03 -0.08 -0.04 2.39 2.39 1xcqG1 GLN 6 HE21 -0.08 0.06 0.09 -0.04 6.97 7.00 1xcqG1 GLN 6 HE22 -0.10 -0.04 -0.09 -0.04 7.69 7.41 1xcqG1 SER 7 H 0.14 0.99 0.51 -0.55 8.46 9.55 1xcqG1 SER 7 HA 0.07 0.16 0.71 -0.75 4.49 4.68 1xcqG1 SER 7 HB2 0.06 -0.08 0.05 -0.04 3.95 3.94 1xcqG1 SER 7 HB3 0.05 0.02 -0.22 -0.04 3.93 3.74 1xcqG1 PRO 8 HA 0.05 0.06 0.35 -0.51 4.44 4.38 1xcqG1 PRO 8 HB2 0.04 -0.10 0.20 -0.04 2.28 2.39 1xcqG1 PRO 8 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 1xcqG1 PRO 8 HG2 0.05 0.05 -0.32 -0.04 2.03 1.77 1xcqG1 PRO 8 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 1xcqG1 PRO 8 HD2 0.07 0.12 0.33 -0.04 3.68 4.15 1xcqG1 PRO 8 HD3 0.05 0.11 0.24 -0.04 3.65 4.01 1xcqG1 SER 9 H 0.04 0.07 0.19 -0.55 8.46 8.21 1xcqG1 SER 9 HA 0.05 0.27 0.74 -0.75 4.49 4.78 1xcqG1 SER 9 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1xcqG1 SER 9 HB3 0.03 -0.08 0.27 -0.04 3.93 4.11 1xcqG1 SER 10 H 0.04 0.07 0.22 -0.55 8.46 8.23 1xcqG1 SER 10 HA 0.05 0.34 1.15 -0.75 4.49 5.27 1xcqG1 SER 10 HB2 0.04 0.02 0.11 -0.04 3.95 4.07 1xcqG1 SER 10 HB3 0.03 -0.06 0.16 -0.04 3.93 4.02 1xcqG1 LEU 11 H 0.06 0.36 0.17 -0.55 8.37 8.42 1xcqG1 LEU 11 HA 0.04 0.15 0.91 -0.75 4.35 4.69 1xcqG1 LEU 11 HB2 0.06 0.05 -0.07 -0.04 1.64 1.63 1xcqG1 LEU 11 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.51 1xcqG1 LEU 11 HG 0.05 -0.01 -0.39 -0.04 1.64 1.24 1xcqG1 LEU 11 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 1xcqG1 LEU 11 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 1xcqG1 ALA 12 H 0.05 0.13 0.03 -0.55 8.40 8.06 1xcqG1 ALA 12 HA 0.04 0.14 0.35 -0.75 4.34 4.13 1xcqG1 ALA 12 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 1xcqG1 VAL 13 H 0.01 0.16 0.02 -0.55 8.24 7.88 1xcqG1 VAL 13 HA 0.01 0.15 0.57 -0.75 4.13 4.10 1xcqG1 VAL 13 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 1xcqG1 VAL 13 HG13 -0.00 0.04 -0.35 -0.04 0.97 0.62 1xcqG1 VAL 13 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.85 1xcqG1 SER 14 H -0.02 0.22 0.09 -0.55 8.46 8.20 1xcqG1 SER 14 HA -0.05 0.12 0.41 -0.75 4.49 4.22 1xcqG1 SER 14 HB2 -0.02 0.05 -0.12 -0.04 3.95 3.82 1xcqG1 SER 14 HB3 -0.02 0.02 -0.07 -0.04 3.93 3.82 1xcqG1 ALA 15 H -0.04 0.14 0.11 -0.55 8.40 8.06 1xcqG1 ALA 15 HA -0.03 0.06 0.14 -0.75 4.34 3.75 1xcqG1 ALA 15 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 1xcqG1 GLY 16 H -0.04 0.59 0.18 -0.55 8.43 8.62 1xcqG1 GLY 16 HA2 -0.05 0.07 0.15 -0.51 4.01 3.67 1xcqG1 GLY 16 HA3 -0.04 -0.07 0.40 -0.51 4.01 3.80 1xcqG1 GLU 17 H -0.04 0.47 -0.46 -0.55 8.60 8.03 1xcqG1 GLU 17 HA -0.03 0.05 0.57 -0.75 4.29 4.12 1xcqG1 GLU 17 HB2 -0.03 -0.08 0.03 -0.04 2.09 1.96 1xcqG1 GLU 17 HB3 -0.03 -0.11 0.13 -0.04 1.99 1.94 1xcqG1 GLU 17 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1xcqG1 GLU 17 HG3 -0.03 0.33 -0.30 -0.04 2.34 2.31 1xcqG1 LYS 18 H -0.04 0.12 0.08 -0.55 8.42 8.03 1xcqG1 LYS 18 HA -0.07 0.18 0.72 -0.75 4.32 4.39 1xcqG1 LYS 18 HB2 -0.06 -0.00 0.00 -0.04 1.87 1.77 1xcqG1 LYS 18 HB3 -0.05 0.01 -0.06 -0.04 1.79 1.65 1xcqG1 LYS 18 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 1xcqG1 LYS 18 HG3 -0.04 0.01 0.04 -0.04 1.46 1.44 1xcqG1 LYS 18 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.55 1xcqG1 LYS 18 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 1xcqG1 LYS 18 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 1xcqG1 LYS 18 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1xcqG1 VAL 19 H -0.09 0.24 0.19 -0.55 8.24 8.03 1xcqG1 VAL 19 HA -0.05 0.24 1.04 -0.75 4.13 4.60 1xcqG1 VAL 19 HB -0.04 0.03 -0.05 -0.04 2.12 2.01 1xcqG1 VAL 19 HG13 -0.11 -0.04 0.03 -0.04 0.97 0.81 1xcqG1 VAL 19 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.64 1xcqG1 THR 20 H -0.05 0.25 0.12 -0.55 8.28 8.05 1xcqG1 THR 20 HA -0.15 0.29 1.16 -0.75 4.39 4.95 1xcqG1 THR 20 HB -0.08 -0.02 -0.07 -0.04 4.32 4.11 1xcqG1 THR 20 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1xcqG1 MET 21 H -0.19 0.81 0.41 -0.55 8.47 8.95 1xcqG1 MET 21 HA 0.07 0.21 0.85 -0.75 4.52 4.90 1xcqG1 MET 21 HB2 0.00 -0.09 0.02 -0.04 2.15 2.04 1xcqG1 MET 21 HB3 0.37 0.02 0.05 -0.04 2.03 2.44 1xcqG1 MET 21 HG2 0.15 0.04 -0.14 -0.04 2.63 2.65 1xcqG1 MET 21 HG3 -0.00 -0.07 -0.26 -0.04 2.56 2.18 1xcqG1 MET 21 HE3 -0.34 -0.06 -0.16 -0.04 2.10 1.51 1xcqG1 SER 22 H 0.23 0.98 0.50 -0.55 8.46 9.62 1xcqG1 SER 22 HA 0.31 0.01 1.09 -0.75 4.49 5.14 1xcqG1 SER 22 HB2 0.14 0.08 -0.04 -0.04 3.95 4.09 1xcqG1 SER 22 HB3 0.11 -0.03 -0.07 -0.04 3.93 3.90 1xcqG1 CYS 23 H 0.37 1.11 0.50 -0.55 8.50 9.93 1xcqG1 CYS 23 HA 0.10 0.18 1.30 -0.75 4.58 5.41 1xcqG1 CYS 23 HB2 -0.01 -0.09 0.00 -0.04 2.97 2.84 1xcqG1 CYS 23 HB3 0.07 -0.04 -0.01 -0.04 2.97 2.94 1xcqG1 LYS 24 H 0.05 1.14 0.33 -0.55 8.42 9.40 1xcqG1 LYS 24 HA 0.17 0.16 0.96 -0.75 4.32 4.86 1xcqG1 LYS 24 HB2 0.07 -0.05 0.11 -0.04 1.87 1.95 1xcqG1 LYS 24 HB3 0.08 0.03 -0.05 -0.04 1.79 1.80 1xcqG1 LYS 24 HG2 0.07 -0.05 -0.09 -0.04 1.46 1.34 1xcqG1 LYS 24 HG3 0.11 -0.02 0.08 -0.04 1.46 1.59 1xcqG1 LYS 24 HD2 0.10 -0.02 -0.25 -0.04 1.69 1.48 1xcqG1 LYS 24 HD3 0.14 -0.12 -1.07 -0.04 1.68 0.58 1xcqG1 LYS 24 HE2 0.06 -0.03 -0.17 -0.04 2.99 2.81 1xcqG1 LYS 24 HE3 0.09 0.03 -0.22 -0.04 2.99 2.85 1xcqG1 SER 25 H 0.13 0.32 0.15 -0.55 8.46 8.52 1xcqG1 SER 25 HA 0.02 0.02 0.33 -0.75 4.49 4.11 1xcqG1 SER 25 HB2 0.05 -0.25 0.23 -0.04 3.95 3.94 1xcqG1 SER 25 HB3 0.03 -0.02 0.11 -0.04 3.93 4.02 1xcqG1 SER 26 H 0.06 -0.08 0.17 -0.55 8.46 8.06 1xcqG1 SER 26 HA 0.04 0.09 0.52 -0.75 4.49 4.39 1xcqG1 SER 26 HB2 0.04 -0.01 0.19 -0.04 3.95 4.12 1xcqG1 SER 26 HB3 0.04 0.18 0.03 -0.04 3.93 4.14 1xcqG1 GLN 27 H 0.08 0.07 0.21 -0.55 8.47 8.28 1xcqG1 GLN 27 HA 0.05 0.09 0.67 -0.75 4.36 4.42 1xcqG1 GLN 27 HB2 0.11 -0.00 0.11 -0.04 2.15 2.32 1xcqG1 GLN 27 HB3 0.08 0.04 -0.41 -0.04 2.02 1.69 1xcqG1 GLN 27 HG2 0.16 -0.11 0.06 -0.04 2.40 2.46 1xcqG1 GLN 27 HG3 0.31 0.17 -0.07 -0.04 2.39 2.75 1xcqG1 GLN 27 HE21 0.06 0.09 -0.03 -0.04 6.97 7.06 1xcqG1 GLN 27 HE22 0.08 -0.11 -0.06 -0.04 7.69 7.57 1xcqG1 SER 28 H 0.02 0.09 0.10 -0.55 8.46 8.12 1xcqG1 SER 28 HA -0.06 -0.03 0.36 -0.75 4.49 4.00 1xcqG1 SER 28 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 1xcqG1 SER 28 HB3 -0.10 0.04 -0.06 -0.04 3.93 3.77 1xcqG1 LEU 29 H -0.13 0.06 -0.00 -0.55 8.37 7.75 1xcqG1 LEU 29 HA -0.46 0.15 0.68 -0.75 4.35 3.97 1xcqG1 LEU 29 HB2 0.06 0.12 -0.14 -0.04 1.64 1.63 1xcqG1 LEU 29 HB3 0.10 0.02 0.10 -0.04 1.64 1.82 1xcqG1 LEU 29 HG -0.01 0.05 0.07 -0.04 1.64 1.71 1xcqG1 LEU 29 HD13 -0.26 0.02 -0.09 -0.04 0.93 0.56 1xcqG1 LEU 29 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 1xcqG1 LEU 30 H -0.38 0.25 0.00 -0.55 8.37 7.69 1xcqG1 LEU 30 HA 0.88 0.04 0.26 -0.75 4.35 4.77 1xcqG1 LEU 30 HB2 -0.17 0.06 0.24 -0.04 1.64 1.73 1xcqG1 LEU 30 HB3 -0.38 0.31 0.29 -0.04 1.64 1.82 1xcqG1 LEU 30 HG -0.02 -0.14 -0.73 -0.04 1.64 0.71 1xcqG1 LEU 30 HD13 -0.10 -0.14 -0.22 -0.04 0.93 0.43 1xcqG1 LEU 30 HD23 -0.08 -0.00 -0.33 -0.04 0.89 0.44 1xcqG1 ASN 31 H 0.39 0.29 0.13 -0.55 8.53 8.80 1xcqG1 ASN 31 HA 0.13 0.20 0.85 -0.75 4.76 5.19 1xcqG1 ASN 31 HB2 0.21 0.08 0.15 -0.04 2.88 3.28 1xcqG1 ASN 31 HB3 0.13 -0.11 0.20 -0.04 2.79 2.97 1xcqG1 ASN 31 HD21 0.05 0.06 0.00 -0.04 7.03 7.10 1xcqG1 ASN 31 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 1xcqG1 SER 32 H 0.05 0.27 0.02 -0.55 8.46 8.25 1xcqG1 SER 32 HA -0.00 0.05 0.31 -0.75 4.49 4.09 1xcqG1 SER 32 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 1xcqG1 SER 32 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1xcqG1 ARG 33 H 0.03 0.10 -0.49 -0.55 8.46 7.54 1xcqG1 ARG 33 HA -0.00 0.22 0.78 -0.75 4.34 4.58 1xcqG1 ARG 33 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1xcqG1 ARG 33 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 1xcqG1 ARG 33 HG2 0.01 -0.07 -0.13 -0.04 1.67 1.44 1xcqG1 ARG 33 HG3 0.01 0.02 -0.00 -0.04 1.67 1.66 1xcqG1 ARG 33 HD2 -0.00 0.00 0.05 -0.04 3.22 3.24 1xcqG1 ARG 33 HD3 -0.00 0.09 0.15 -0.04 3.22 3.41 1xcqG1 THR 34 H 0.03 0.36 0.19 -0.55 8.28 8.31 1xcqG1 THR 34 HA -0.03 0.16 0.63 -0.75 4.39 4.39 1xcqG1 THR 34 HB 0.03 0.03 0.18 -0.04 4.32 4.52 1xcqG1 THR 34 HG23 0.07 -0.02 0.02 -0.04 1.22 1.25 1xcqG1 ARG 35 H -0.03 -0.03 -0.46 -0.55 8.46 7.40 1xcqG1 ARG 35 HA -0.05 -0.07 0.21 -0.75 4.34 3.68 1xcqG1 ARG 35 HB2 -0.08 0.06 -0.07 -0.04 1.90 1.77 1xcqG1 ARG 35 HB3 -0.06 -0.01 0.10 -0.04 1.80 1.79 1xcqG1 ARG 35 HG2 -0.03 -0.04 -0.28 -0.04 1.67 1.28 1xcqG1 ARG 35 HG3 -0.05 0.06 -0.18 -0.04 1.67 1.46 1xcqG1 ARG 35 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 1xcqG1 ARG 35 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1xcqG1 LYS 36 H -0.10 0.11 -0.09 -0.55 8.42 7.78 1xcqG1 LYS 36 HA -0.11 0.19 0.75 -0.75 4.32 4.40 1xcqG1 LYS 36 HB2 -0.19 0.01 -0.01 -0.04 1.87 1.64 1xcqG1 LYS 36 HB3 -0.06 -0.08 -0.20 -0.04 1.79 1.42 1xcqG1 LYS 36 HG2 -0.24 0.08 0.12 -0.04 1.46 1.38 1xcqG1 LYS 36 HG3 -0.30 0.11 -0.01 -0.04 1.46 1.22 1xcqG1 LYS 36 HD2 -0.82 0.03 -0.01 -0.04 1.69 0.85 1xcqG1 LYS 36 HD3 -3.15 -0.09 -0.02 -0.04 1.68 -1.62 1xcqG1 LYS 36 HE2 -1.26 -0.05 -0.01 -0.04 2.99 1.62 1xcqG1 LYS 36 HE3 -0.98 0.01 0.01 -0.04 2.99 1.99 1xcqG1 ASN 37 H -0.04 0.37 0.03 -0.55 8.53 8.33 1xcqG1 ASN 37 HA -0.64 0.42 0.59 -0.75 4.76 4.38 1xcqG1 ASN 37 HB2 0.14 -0.06 -0.00 -0.04 2.88 2.92 1xcqG1 ASN 37 HB3 0.03 0.11 0.02 -0.04 2.79 2.91 1xcqG1 ASN 37 HD21 -0.02 -0.17 -0.15 -0.04 7.03 6.66 1xcqG1 ASN 37 HD22 0.06 0.08 -0.16 -0.04 7.74 7.67 1xcqG1 TYR 38 H -1.37 0.22 0.18 -0.55 8.29 6.77 1xcqG1 TYR 38 HA 0.16 0.10 0.47 -0.75 4.56 4.53 1xcqG1 TYR 38 HB2 0.08 -0.43 0.29 -0.04 3.06 2.96 1xcqG1 TYR 38 HB3 0.09 0.10 0.19 -0.04 2.98 3.31 1xcqG1 TYR 38 HD2 0.18 -0.04 -0.04 -0.04 7.15 7.22 1xcqG1 TYR 38 HE2 0.15 -0.05 -0.02 -0.04 6.85 6.89 1xcqG1 LEU 39 H 0.02 0.38 -0.14 -0.55 8.37 8.08 1xcqG1 LEU 39 HA -0.11 0.25 0.69 -0.75 4.35 4.44 1xcqG1 LEU 39 HB2 -0.24 -0.04 0.03 -0.04 1.64 1.35 1xcqG1 LEU 39 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 1xcqG1 LEU 39 HG -0.83 0.10 -0.02 -0.04 1.64 0.85 1xcqG1 LEU 39 HD13 -0.29 -0.00 0.06 -0.04 0.93 0.66 1xcqG1 LEU 39 HD23 -0.50 0.03 -0.12 -0.04 0.89 0.26 1xcqG1 ALA 40 H -0.17 0.23 0.24 -0.55 8.40 8.15 1xcqG1 ALA 40 HA 0.14 0.05 0.21 -0.75 4.34 3.98 1xcqG1 ALA 40 HB3 0.09 0.04 0.20 -0.04 1.41 1.69 1xcqG1 TRP 41 H 0.15 0.33 0.31 -0.55 7.97 8.21 1xcqG1 TRP 41 HA 0.23 0.46 1.24 -0.75 4.62 5.80 1xcqG1 TRP 41 HB2 0.06 -0.09 0.08 -0.04 3.23 3.24 1xcqG1 TRP 41 HB3 0.12 0.05 -0.04 -0.04 3.23 3.33 1xcqG1 TRP 41 HD1 0.07 -0.03 -0.25 -0.04 7.22 6.96 1xcqG1 TRP 41 HE1 0.09 0.05 -0.21 -0.04 10.20 10.08 1xcqG1 TRP 41 HE3 0.21 0.04 -0.11 -0.04 7.59 7.69 1xcqG1 TRP 41 HZ2 0.08 -0.04 -0.20 -0.04 7.44 7.23 1xcqG1 TRP 41 HZ3 0.13 0.02 -0.21 -0.04 7.13 7.04 1xcqG1 TRP 41 HH2 0.06 -0.02 -0.28 -0.04 7.19 6.91 1xcqG1 TYR 42 H 0.50 0.53 0.40 -0.55 8.29 9.18 1xcqG1 TYR 42 HA 0.12 0.30 1.29 -0.75 4.56 5.52 1xcqG1 TYR 42 HB2 0.13 -0.02 -0.01 -0.04 3.06 3.11 1xcqG1 TYR 42 HB3 0.06 -0.13 0.00 -0.04 2.98 2.86 1xcqG1 TYR 42 HD2 0.05 -0.01 -0.31 -0.04 7.15 6.84 1xcqG1 TYR 42 HE2 0.00 -0.01 -0.17 -0.04 6.85 6.63 1xcqG1 GLN 43 H 0.11 0.56 0.36 -0.55 8.47 8.96 1xcqG1 GLN 43 HA -0.27 0.19 0.78 -0.75 4.36 4.30 1xcqG1 GLN 43 HB2 -0.15 0.03 -0.11 -0.04 2.15 1.88 1xcqG1 GLN 43 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 1xcqG1 GLN 43 HG2 -0.10 -0.04 -0.39 -0.04 2.40 1.84 1xcqG1 GLN 43 HG3 -0.14 0.06 -0.20 -0.04 2.39 2.07 1xcqG1 GLN 43 HE21 -0.08 0.00 -0.04 -0.04 6.97 6.81 1xcqG1 GLN 43 HE22 -0.21 -0.02 -0.07 -0.04 7.69 7.35 1xcqG1 GLN 44 H -0.07 0.48 0.12 -0.55 8.47 8.46 1xcqG1 GLN 44 HA 0.00 0.34 0.80 -0.75 4.36 4.75 1xcqG1 GLN 44 HB2 0.18 0.02 0.08 -0.04 2.15 2.39 1xcqG1 GLN 44 HB3 0.05 -0.10 0.13 -0.04 2.02 2.06 1xcqG1 GLN 44 HG2 -0.02 0.40 -0.37 -0.04 2.40 2.37 1xcqG1 GLN 44 HG3 -0.07 -0.14 -0.18 -0.04 2.39 1.97 1xcqG1 GLN 44 HE21 -0.06 -0.17 -0.04 -0.04 6.97 6.66 1xcqG1 GLN 44 HE22 -0.04 0.99 0.17 -0.04 7.69 8.76 1xcqG1 LYS 45 H -0.02 0.27 -0.05 -0.55 8.42 8.06 1xcqG1 LYS 45 HA -0.04 0.03 0.35 -0.75 4.32 3.92 1xcqG1 LYS 45 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 1xcqG1 LYS 45 HB3 -0.01 0.05 -0.10 -0.04 1.79 1.70 1xcqG1 LYS 45 HG2 -0.01 0.24 -0.00 -0.04 1.46 1.65 1xcqG1 LYS 45 HG3 -0.03 -0.09 -0.11 -0.04 1.46 1.18 1xcqG1 LYS 45 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1xcqG1 LYS 45 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1xcqG1 LYS 45 HE2 0.04 0.17 -0.04 -0.04 2.99 3.12 1xcqG1 LYS 45 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.87 1xcqG1 PRO 46 HA 0.01 -0.05 0.37 -0.51 4.44 4.26 1xcqG1 PRO 46 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1xcqG1 PRO 46 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1xcqG1 PRO 46 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 1xcqG1 PRO 46 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 1xcqG1 PRO 46 HD2 -0.00 0.17 0.13 -0.04 3.68 3.94 1xcqG1 PRO 46 HD3 -0.01 0.08 0.23 -0.04 3.65 3.90 1xcqG1 GLY 47 H 0.00 0.07 0.16 -0.55 8.43 8.11 1xcqG1 GLY 47 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.77 1xcqG1 GLY 47 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1xcqG1 GLN 48 H -0.01 0.23 0.02 -0.55 8.47 8.17 1xcqG1 GLN 48 HA -0.01 0.05 0.76 -0.75 4.36 4.40 1xcqG1 GLN 48 HB2 -0.01 0.10 -0.03 -0.04 2.15 2.17 1xcqG1 GLN 48 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.99 1xcqG1 GLN 48 HG2 -0.01 -0.07 -0.05 -0.04 2.40 2.24 1xcqG1 GLN 48 HG3 -0.00 0.03 -0.71 -0.04 2.39 1.67 1xcqG1 GLN 48 HE21 -0.00 -0.09 -0.07 -0.04 6.97 6.77 1xcqG1 GLN 48 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1xcqG1 SER 49 H -0.01 0.05 0.14 -0.55 8.46 8.08 1xcqG1 SER 49 HA -0.04 0.01 0.51 -0.75 4.49 4.21 1xcqG1 SER 49 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 1xcqG1 SER 49 HB3 -0.02 -0.08 0.12 -0.04 3.93 3.91 1xcqG1 PRO 50 HA 0.02 0.20 0.33 -0.51 4.44 4.47 1xcqG1 PRO 50 HB2 0.11 -0.03 -0.12 -0.04 2.28 2.20 1xcqG1 PRO 50 HB3 0.05 -0.03 -0.04 -0.04 2.02 1.96 1xcqG1 PRO 50 HG2 -0.18 0.02 -0.00 -0.04 2.03 1.83 1xcqG1 PRO 50 HG3 -0.17 0.08 -0.02 -0.04 2.03 1.88 1xcqG1 PRO 50 HD2 -0.04 0.08 0.14 -0.04 3.68 3.82 1xcqG1 PRO 50 HD3 -0.08 0.12 0.20 -0.04 3.65 3.85 1xcqG1 LYS 51 H 0.15 0.12 0.17 -0.55 8.42 8.32 1xcqG1 LYS 51 HA 0.04 0.04 0.51 -0.75 4.32 4.16 1xcqG1 LYS 51 HB2 0.01 0.17 -0.14 -0.04 1.87 1.87 1xcqG1 LYS 51 HB3 0.00 -0.06 0.14 -0.04 1.79 1.82 1xcqG1 LYS 51 HG2 -0.01 0.01 0.13 -0.04 1.46 1.54 1xcqG1 LYS 51 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.52 1xcqG1 LYS 51 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.55 1xcqG1 LYS 51 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1xcqG1 LYS 51 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1xcqG1 LYS 51 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1xcqG1 VAL 52 H -0.07 0.13 0.11 -0.55 8.24 7.86 1xcqG1 VAL 52 HA -0.40 0.19 1.07 -0.75 4.13 4.24 1xcqG1 VAL 52 HB -0.50 -0.02 0.08 -0.04 2.12 1.65 1xcqG1 VAL 52 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.59 1xcqG1 VAL 52 HG23 -0.27 -0.02 0.00 -0.04 0.95 0.62 1xcqG1 LEU 53 H -0.08 0.34 0.45 -0.55 8.37 8.53 1xcqG1 LEU 53 HA -0.02 0.21 0.81 -0.75 4.35 4.60 1xcqG1 LEU 53 HB2 0.10 0.01 0.05 -0.04 1.64 1.77 1xcqG1 LEU 53 HB3 0.02 0.01 -0.02 -0.04 1.64 1.60 1xcqG1 LEU 53 HG -0.39 0.01 -0.07 -0.04 1.64 1.15 1xcqG1 LEU 53 HD13 -0.04 0.02 -0.48 -0.04 0.93 0.39 1xcqG1 LEU 53 HD23 -0.10 -0.00 -0.15 -0.04 0.89 0.60 1xcqG1 ILE 54 H 0.08 0.22 0.39 -0.55 8.25 8.39 1xcqG1 ILE 54 HA 0.19 0.23 0.71 -0.75 4.18 4.55 1xcqG1 ILE 54 HB 0.11 -0.20 -0.10 -0.04 1.89 1.66 1xcqG1 ILE 54 HG12 0.35 -0.12 -0.19 -0.04 1.49 1.49 1xcqG1 ILE 54 HG13 0.20 0.12 -0.20 -0.04 1.21 1.29 1xcqG1 ILE 54 HG23 0.09 0.04 -0.32 -0.04 0.93 0.69 1xcqG1 ILE 54 HD13 0.08 0.01 -0.17 -0.04 0.88 0.77 1xcqG1 TYR 55 H -0.07 0.30 0.14 -0.55 8.29 8.10 1xcqG1 TYR 55 HA 0.00 0.23 0.50 -0.75 4.56 4.54 1xcqG1 TYR 55 HB2 -0.24 -0.01 0.15 -0.04 3.06 2.91 1xcqG1 TYR 55 HB3 -0.16 0.04 -0.14 -0.04 2.98 2.67 1xcqG1 TYR 55 HD2 -0.66 -0.11 -0.11 -0.04 7.15 6.23 1xcqG1 TYR 55 HE2 -0.95 0.01 -0.06 -0.04 6.85 5.81 1xcqG1 TRP 56 H 0.12 0.21 0.13 -0.55 7.97 7.89 1xcqG1 TRP 56 HA -0.00 0.09 0.34 -0.75 4.62 4.29 1xcqG1 TRP 56 HB2 -0.39 0.08 -0.64 -0.04 3.23 2.25 1xcqG1 TRP 56 HB3 -0.12 0.04 0.17 -0.04 3.23 3.28 1xcqG1 TRP 56 HD1 0.12 -0.01 -0.08 -0.04 7.22 7.22 1xcqG1 TRP 56 HE1 0.18 -0.01 -0.04 -0.04 10.20 10.29 1xcqG1 TRP 56 HE3 -0.38 0.03 -0.09 -0.04 7.59 7.11 1xcqG1 TRP 56 HZ2 0.14 -0.01 -0.03 -0.04 7.44 7.50 1xcqG1 TRP 56 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1xcqG1 TRP 56 HH2 0.14 -0.01 -0.03 -0.04 7.19 7.25 1xcqG1 ALA 57 H 0.13 0.01 -0.28 -0.55 8.40 7.72 1xcqG1 ALA 57 HA 0.18 -0.09 0.35 -0.75 4.34 4.02 1xcqG1 ALA 57 HB3 0.21 0.12 0.12 -0.04 1.41 1.82 1xcqG1 SER 58 H 0.14 0.54 -1.25 -0.55 8.46 7.33 1xcqG1 SER 58 HA 0.11 -0.11 0.17 -0.75 4.49 3.90 1xcqG1 SER 58 HB2 0.05 -0.06 -0.02 -0.04 3.95 3.88 1xcqG1 SER 58 HB3 0.11 0.15 -0.17 -0.04 3.93 3.99 1xcqG1 THR 59 H 0.02 0.03 -0.06 -0.55 8.28 7.71 1xcqG1 THR 59 HA 0.01 0.14 0.68 -0.75 4.39 4.46 1xcqG1 THR 59 HB -0.85 -0.42 0.16 -0.04 4.32 3.17 1xcqG1 THR 59 HG23 -0.67 0.00 -0.08 -0.04 1.22 0.43 1xcqG1 ARG 60 H 0.04 0.14 0.05 -0.55 8.46 8.14 1xcqG1 ARG 60 HA 0.09 0.18 0.48 -0.75 4.34 4.34 1xcqG1 ARG 60 HB2 0.06 -0.10 0.10 -0.04 1.90 1.91 1xcqG1 ARG 60 HB3 0.08 0.08 -0.11 -0.04 1.80 1.81 1xcqG1 ARG 60 HG2 0.11 0.11 -0.10 -0.04 1.67 1.75 1xcqG1 ARG 60 HG3 0.07 -0.12 -0.10 -0.04 1.67 1.48 1xcqG1 ARG 60 HD2 0.06 0.29 -0.03 -0.04 3.22 3.49 1xcqG1 ARG 60 HD3 0.04 -0.13 -0.15 -0.04 3.22 2.94 1xcqG1 GLU 61 H 0.16 0.30 0.21 -0.55 8.60 8.72 1xcqG1 GLU 61 HA 0.20 -0.09 0.45 -0.75 4.29 4.10 1xcqG1 GLU 61 HB2 0.04 -0.11 -0.06 -0.04 2.09 1.92 1xcqG1 GLU 61 HB3 0.04 0.10 -0.02 -0.04 1.99 2.07 1xcqG1 GLU 61 HG2 -0.05 -0.06 -0.08 -0.04 2.34 2.11 1xcqG1 GLU 61 HG3 0.01 0.22 -0.25 -0.04 2.34 2.28 1xcqG1 SER 62 H 0.09 0.00 0.20 -0.55 8.46 8.21 1xcqG1 SER 62 HA 0.06 0.04 0.41 -0.75 4.49 4.24 1xcqG1 SER 62 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 1xcqG1 SER 62 HB3 0.04 -0.02 0.13 -0.04 3.93 4.05 1xcqG1 GLY 63 H 0.04 0.10 0.12 -0.55 8.43 8.14 1xcqG1 GLY 63 HA2 0.03 -0.07 0.39 -0.51 4.01 3.85 1xcqG1 GLY 63 HA3 0.03 0.04 0.15 -0.51 4.01 3.72 1xcqG1 VAL 64 H 0.06 0.66 -0.72 -0.55 8.24 7.69 1xcqG1 VAL 64 HA 0.08 0.27 1.18 -0.75 4.13 4.91 1xcqG1 VAL 64 HB 0.05 0.08 0.12 -0.04 2.12 2.33 1xcqG1 VAL 64 HG13 0.11 0.09 -0.16 -0.04 0.97 0.97 1xcqG1 VAL 64 HG23 0.13 -0.05 0.06 -0.04 0.95 1.04 1xcqG1 PRO 65 HA 0.04 0.08 0.33 -0.51 4.44 4.38 1xcqG1 PRO 65 HB2 0.03 -0.01 0.10 -0.04 2.28 2.36 1xcqG1 PRO 65 HB3 -0.04 -0.04 0.18 -0.04 2.02 2.08 1xcqG1 PRO 65 HG2 0.17 0.05 0.09 -0.04 2.03 2.30 1xcqG1 PRO 65 HG3 0.07 0.04 0.10 -0.04 2.03 2.20 1xcqG1 PRO 65 HD2 0.32 0.08 0.20 -0.04 3.68 4.25 1xcqG1 PRO 65 HD3 0.13 0.26 0.27 -0.04 3.65 4.26 1xcqG1 ASP 66 H -0.04 0.20 0.19 -0.55 8.40 8.21 1xcqG1 ASP 66 HA -0.00 0.18 0.40 -0.75 4.63 4.45 1xcqG1 ASP 66 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 1xcqG1 ASP 66 HB3 -0.03 0.01 0.19 -0.04 2.70 2.83 1xcqG1 ARG 67 H -0.14 -0.18 -0.38 -0.55 8.46 7.21 1xcqG1 ARG 67 HA -0.17 0.24 0.92 -0.75 4.34 4.56 1xcqG1 ARG 67 HB2 -0.42 0.27 -0.07 -0.04 1.90 1.64 1xcqG1 ARG 67 HB3 -0.29 -0.10 0.02 -0.04 1.80 1.39 1xcqG1 ARG 67 HG2 -0.88 -0.16 -0.02 -0.04 1.67 0.57 1xcqG1 ARG 67 HG3 -2.38 0.09 -0.15 -0.04 1.67 -0.81 1xcqG1 ARG 67 HD2 -0.53 -0.00 -0.04 -0.04 3.22 2.61 1xcqG1 ARG 67 HD3 -0.42 0.09 -0.10 -0.04 3.22 2.75 1xcqG1 PHE 68 H -0.15 0.14 -0.20 -0.55 8.34 7.57 1xcqG1 PHE 68 HA -0.14 0.41 0.48 -0.75 4.62 4.62 1xcqG1 PHE 68 HB2 -0.03 0.03 -0.02 -0.04 3.15 3.09 1xcqG1 PHE 68 HB3 -0.11 -0.04 0.05 -0.04 3.06 2.92 1xcqG1 PHE 68 HD2 -0.09 0.04 -0.05 -0.04 7.28 7.14 1xcqG1 PHE 68 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1xcqG1 PHE 68 HZ 0.05 0.00 -0.03 -0.04 7.32 7.31 1xcqG1 THR 69 H -0.06 0.16 -1.02 -0.55 8.28 6.80 1xcqG1 THR 69 HA 0.01 -0.07 0.38 -0.75 4.39 3.95 1xcqG1 THR 69 HB -0.05 -0.00 0.04 -0.04 4.32 4.26 1xcqG1 THR 69 HG23 -0.02 -0.04 -0.12 -0.04 1.22 1.00 1xcqG1 GLY 70 H 0.01 0.01 0.20 -0.55 8.43 8.10 1xcqG1 GLY 70 HA2 -0.07 0.17 1.03 -0.51 4.01 4.62 1xcqG1 GLY 70 HA3 0.03 0.04 0.40 -0.51 4.01 3.96 1xcqG1 ARG 71 H 0.05 0.46 0.35 -0.55 8.46 8.77 1xcqG1 ARG 71 HA 0.02 0.13 0.69 -0.75 4.34 4.44 1xcqG1 ARG 71 HB2 -0.02 -0.11 0.07 -0.04 1.90 1.79 1xcqG1 ARG 71 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 1xcqG1 ARG 71 HG2 -0.03 0.05 -0.32 -0.04 1.67 1.32 1xcqG1 ARG 71 HG3 -0.03 0.02 -0.19 -0.04 1.67 1.43 1xcqG1 ARG 71 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.03 1xcqG1 ARG 71 HD3 -0.04 -0.00 -0.12 -0.04 3.22 3.02 1xcqG1 GLY 72 H -0.03 0.02 0.10 -0.55 8.43 7.98 1xcqG1 GLY 72 HA2 -0.08 -0.10 0.33 -0.51 4.01 3.65 1xcqG1 GLY 72 HA3 -0.09 0.05 0.34 -0.51 4.01 3.81 1xcqG1 SER 73 H -0.19 -0.04 0.00 -0.55 8.46 7.69 1xcqG1 SER 73 HA -0.37 0.30 0.91 -0.75 4.49 4.58 1xcqG1 SER 73 HB2 -0.12 0.01 0.10 -0.04 3.95 3.90 1xcqG1 SER 73 HB3 -0.09 0.08 -0.00 -0.04 3.93 3.87 1xcqG1 GLY 74 H -0.16 0.05 0.09 -0.55 8.43 7.86 1xcqG1 GLY 74 HA2 -0.10 -0.00 0.29 -0.51 4.01 3.69 1xcqG1 GLY 74 HA3 -0.15 -0.02 0.38 -0.51 4.01 3.70 1xcqG1 THR 75 H -0.06 0.10 0.14 -0.55 8.28 7.91 1xcqG1 THR 75 HA 0.16 0.14 0.57 -0.75 4.39 4.50 1xcqG1 THR 75 HB 0.04 -0.05 -0.16 -0.04 4.32 4.11 1xcqG1 THR 75 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.11 1xcqG1 ASP 76 H -0.14 -0.08 -0.03 -0.55 8.40 7.60 1xcqG1 ASP 76 HA 0.14 0.17 0.86 -0.75 4.63 5.05 1xcqG1 ASP 76 HB2 -0.05 -0.06 -0.02 -0.04 2.71 2.54 1xcqG1 ASP 76 HB3 0.03 0.06 -0.00 -0.04 2.70 2.75 1xcqG1 PHE 77 H 0.28 0.89 0.47 -0.55 8.34 9.43 1xcqG1 PHE 77 HA 0.09 0.28 0.96 -0.75 4.62 5.20 1xcqG1 PHE 77 HB2 0.18 -0.13 -0.11 -0.04 3.15 3.05 1xcqG1 PHE 77 HB3 0.25 0.04 0.04 -0.04 3.06 3.34 1xcqG1 PHE 77 HD2 0.08 0.03 -0.32 -0.04 7.28 7.02 1xcqG1 PHE 77 HE2 -0.00 -0.12 -0.14 -0.04 7.38 7.07 1xcqG1 PHE 77 HZ -0.05 -0.11 -0.14 -0.04 7.32 6.99 1xcqG1 THR 78 H 0.27 0.51 0.32 -0.55 8.28 8.84 1xcqG1 THR 78 HA 0.34 0.03 1.02 -0.75 4.39 5.03 1xcqG1 THR 78 HB 0.03 0.31 0.09 -0.04 4.32 4.71 1xcqG1 THR 78 HG23 0.11 -0.01 -0.41 -0.04 1.22 0.87 1xcqG1 LEU 79 H -0.42 0.34 0.16 -0.55 8.37 7.90 1xcqG1 LEU 79 HA -0.42 0.16 0.72 -0.75 4.35 4.05 1xcqG1 LEU 79 HB2 -1.73 0.03 -0.02 -0.04 1.64 -0.13 1xcqG1 LEU 79 HB3 -2.87 -0.08 0.04 -0.04 1.64 -1.30 1xcqG1 LEU 79 HG -0.74 -0.11 -0.36 -0.04 1.64 0.39 1xcqG1 LEU 79 HD13 -0.27 -0.01 -0.11 -0.04 0.93 0.50 1xcqG1 LEU 79 HD23 -0.60 -0.02 -0.13 -0.04 0.89 0.10 1xcqG1 THR 80 H -0.21 0.39 0.14 -0.55 8.28 8.05 1xcqG1 THR 80 HA -0.20 0.38 1.05 -0.75 4.39 4.86 1xcqG1 THR 80 HB -0.13 -0.13 0.20 -0.04 4.32 4.23 1xcqG1 THR 80 HG23 -0.10 -0.01 -0.09 -0.04 1.22 0.98 1xcqG1 ILE 81 H -0.19 0.34 0.12 -0.55 8.25 7.97 1xcqG1 ILE 81 HA -0.11 0.03 0.40 -0.75 4.18 3.75 1xcqG1 ILE 81 HB -0.13 -0.01 -0.06 -0.04 1.89 1.65 1xcqG1 ILE 81 HG12 -0.30 0.00 -0.07 -0.04 1.49 1.08 1xcqG1 ILE 81 HG13 -0.26 0.05 -0.05 -0.04 1.21 0.91 1xcqG1 ILE 81 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.86 1xcqG1 ILE 81 HD13 -0.22 -0.00 -0.18 -0.04 0.88 0.43 1xcqG1 SER 82 H -0.15 0.03 -0.17 -0.55 8.46 7.62 1xcqG1 SER 82 HA -0.11 -0.06 0.32 -0.75 4.49 3.89 1xcqG1 SER 82 HB2 -0.12 -0.07 0.11 -0.04 3.95 3.83 1xcqG1 SER 82 HB3 -0.16 0.23 -0.30 -0.04 3.93 3.65 1xcqG1 SER 83 H -0.11 0.05 0.09 -0.55 8.46 7.94 1xcqG1 SER 83 HA -0.07 0.34 0.08 -0.75 4.49 4.09 1xcqG1 SER 83 HB2 -0.06 -0.08 0.26 -0.04 3.95 4.02 1xcqG1 SER 83 HB3 -0.06 0.09 0.19 -0.04 3.93 4.10 1xcqG1 VAL 84 H -0.08 0.75 0.18 -0.55 8.24 8.55 1xcqG1 VAL 84 HA -0.06 0.02 0.29 -0.75 4.13 3.62 1xcqG1 VAL 84 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 1xcqG1 VAL 84 HG13 -0.04 0.04 -0.06 -0.04 0.97 0.87 1xcqG1 VAL 84 HG23 -0.04 0.05 -0.10 -0.04 0.95 0.83 1xcqG1 GLN 85 H 0.01 0.19 0.13 -0.55 8.47 8.25 1xcqG1 GLN 85 HA -0.02 0.16 0.93 -0.75 4.36 4.68 1xcqG1 GLN 85 HB2 0.02 -0.06 -0.19 -0.04 2.15 1.89 1xcqG1 GLN 85 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.04 1xcqG1 GLN 85 HG2 -0.03 -0.01 -0.12 -0.04 2.40 2.20 1xcqG1 GLN 85 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.29 1xcqG1 GLN 85 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1xcqG1 GLN 85 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.57 1xcqG1 ALA 86 H -0.02 0.17 0.11 -0.55 8.40 8.12 1xcqG1 ALA 86 HA -0.03 0.17 0.51 -0.75 4.34 4.23 1xcqG1 ALA 86 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.26 1xcqG1 GLU 87 H 0.01 0.07 -0.05 -0.55 8.60 8.08 1xcqG1 GLU 87 HA 0.01 0.24 0.60 -0.75 4.29 4.38 1xcqG1 GLU 87 HB2 0.04 0.04 0.18 -0.04 2.09 2.30 1xcqG1 GLU 87 HB3 0.01 0.06 0.14 -0.04 1.99 2.17 1xcqG1 GLU 87 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 1xcqG1 GLU 87 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 1xcqG1 ASP 88 H 0.04 0.09 -1.81 -0.55 8.40 6.16 1xcqG1 ASP 88 HA 0.16 0.22 0.76 -0.75 4.63 5.02 1xcqG1 ASP 88 HB2 0.05 0.42 0.08 -0.04 2.71 3.22 1xcqG1 ASP 88 HB3 0.12 0.06 0.03 -0.04 2.70 2.87 1xcqG1 GLN 89 H 0.04 0.24 -0.17 -0.55 8.47 8.04 1xcqG1 GLN 89 HA 0.07 0.07 0.48 -0.75 4.36 4.23 1xcqG1 GLN 89 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 1xcqG1 GLN 89 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1xcqG1 GLN 89 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 1xcqG1 GLN 89 HG3 -0.02 -0.10 -0.07 -0.04 2.39 2.16 1xcqG1 GLN 89 HE21 0.01 -0.05 -0.19 -0.04 6.97 6.71 1xcqG1 GLN 89 HE22 0.03 -0.06 -0.12 -0.04 7.69 7.50 1xcqG1 ALA 90 H 0.05 0.17 0.20 -0.55 8.40 8.27 1xcqG1 ALA 90 HA -0.04 0.04 0.25 -0.75 4.34 3.84 1xcqG1 ALA 90 HB3 -0.17 0.06 -0.17 -0.04 1.41 1.08 1xcqG1 VAL 91 H -0.15 0.30 0.04 -0.55 8.24 7.88 1xcqG1 VAL 91 HA -0.11 0.18 1.09 -0.75 4.13 4.54 1xcqG1 VAL 91 HB -0.00 -0.00 0.13 -0.04 2.12 2.21 1xcqG1 VAL 91 HG13 -0.26 0.02 -0.22 -0.04 0.97 0.48 1xcqG1 VAL 91 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1xcqG1 TYR 92 H 0.03 0.80 0.23 -0.55 8.29 8.80 1xcqG1 TYR 92 HA 0.17 0.21 0.71 -0.75 4.56 4.89 1xcqG1 TYR 92 HB2 0.23 0.04 0.17 -0.04 3.06 3.46 1xcqG1 TYR 92 HB3 0.54 -0.02 -0.02 -0.04 2.98 3.44 1xcqG1 TYR 92 HD2 0.13 0.08 -0.06 -0.04 7.15 7.26 1xcqG1 TYR 92 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.69 1xcqG1 TYR 93 H 0.36 0.71 0.44 -0.55 8.29 9.24 1xcqG1 TYR 93 HA 0.02 0.18 1.01 -0.75 4.56 5.01 1xcqG1 TYR 93 HB2 0.05 -0.10 0.03 -0.04 3.06 3.00 1xcqG1 TYR 93 HB3 0.04 0.05 -0.01 -0.04 2.98 3.02 1xcqG1 TYR 93 HD2 -0.01 0.09 -0.08 -0.04 7.15 7.10 1xcqG1 TYR 93 HE2 -0.06 0.07 0.00 -0.04 6.85 6.82 1xcqG1 CYS 94 H -0.16 0.20 0.10 -0.55 8.50 8.09 1xcqG1 CYS 94 HA -0.60 0.62 1.10 -0.75 4.58 4.94 1xcqG1 CYS 94 HB2 -0.78 -0.00 0.07 -0.04 2.97 2.21 1xcqG1 CYS 94 HB3 -2.12 -0.01 -0.01 -0.04 2.97 0.78 1xcqG1 LYS 95 H -0.10 0.30 0.11 -0.55 8.42 8.18 1xcqG1 LYS 95 HA -0.33 0.21 0.90 -0.75 4.32 4.35 1xcqG1 LYS 95 HB2 -0.28 -0.02 -0.10 -0.04 1.87 1.43 1xcqG1 LYS 95 HB3 -0.00 -0.07 -0.08 -0.04 1.79 1.59 1xcqG1 LYS 95 HG2 -0.25 0.11 0.04 -0.04 1.46 1.31 1xcqG1 LYS 95 HG3 -0.86 0.34 0.15 -0.04 1.46 1.05 1xcqG1 LYS 95 HD2 -0.30 -0.00 -0.00 -0.04 1.69 1.35 1xcqG1 LYS 95 HD3 -0.20 -0.05 -0.06 -0.04 1.68 1.33 1xcqG1 LYS 95 HE2 -0.10 0.10 -0.05 -0.04 2.99 2.90 1xcqG1 LYS 95 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1xcqG1 GLN 96 H -0.20 0.19 0.17 -0.55 8.47 8.08 1xcqG1 GLN 96 HA -0.03 0.44 1.00 -0.75 4.36 5.02 1xcqG1 GLN 96 HB2 0.02 -0.15 0.04 -0.04 2.15 2.02 1xcqG1 GLN 96 HB3 -0.13 0.02 -0.24 -0.04 2.02 1.64 1xcqG1 GLN 96 HG2 -0.03 0.03 -0.11 -0.04 2.40 2.24 1xcqG1 GLN 96 HG3 -0.08 -0.10 -0.06 -0.04 2.39 2.11 1xcqG1 GLN 96 HE21 0.24 0.00 -0.15 -0.04 6.97 7.03 1xcqG1 GLN 96 HE22 0.12 0.03 -0.07 -0.04 7.69 7.73 1xcqG1 ALA 97 H 0.19 -0.06 0.28 -0.55 8.40 8.27 1xcqG1 ALA 97 HA -0.00 0.21 0.76 -0.75 4.34 4.55 1xcqG1 ALA 97 HB3 0.01 0.01 -0.08 -0.04 1.41 1.32 1xcqG1 TYR 98 H 0.39 -0.10 0.15 -0.55 8.29 8.18 1xcqG1 TYR 98 HA -0.27 -0.04 0.21 -0.75 4.56 3.71 1xcqG1 TYR 98 HB2 0.51 -0.15 -0.00 -0.04 3.06 3.37 1xcqG1 TYR 98 HB3 0.16 0.00 0.06 -0.04 2.98 3.16 1xcqG1 TYR 98 HD2 0.10 -0.03 -0.07 -0.04 7.15 7.12 1xcqG1 TYR 98 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.77 1xcqG1 ILE 99 H 0.08 0.05 -0.83 -0.55 8.25 7.00 1xcqG1 ILE 99 HA -0.27 0.09 0.68 -0.75 4.18 3.92 1xcqG1 ILE 99 HB -0.24 -0.07 -0.06 -0.04 1.89 1.48 1xcqG1 ILE 99 HG12 -0.86 0.00 0.06 -0.04 1.49 0.65 1xcqG1 ILE 99 HG13 -2.76 -0.02 -0.89 -0.04 1.21 -2.50 1xcqG1 ILE 99 HG23 -0.20 0.09 -0.05 -0.04 0.93 0.74 1xcqG1 ILE 99 HD13 -0.68 -0.02 -0.10 -0.04 0.88 0.04 1xcqG1 PRO 100 HA -0.06 0.06 0.25 -0.51 4.44 4.18 1xcqG1 PRO 100 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.18 1xcqG1 PRO 100 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.96 1xcqG1 PRO 100 HG2 -0.07 0.04 -0.01 -0.04 2.03 1.95 1xcqG1 PRO 100 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1xcqG1 PRO 100 HD2 -0.14 0.06 0.20 -0.04 3.68 3.76 1xcqG1 PRO 100 HD3 -0.10 0.11 0.11 -0.04 3.65 3.73 1xcqG1 PRO 101 HA -0.04 -0.03 0.32 -0.51 4.44 4.18 1xcqG1 PRO 101 HB2 -0.03 0.30 0.04 -0.04 2.28 2.55 1xcqG1 PRO 101 HB3 -0.03 -0.05 0.14 -0.04 2.02 2.04 1xcqG1 PRO 101 HG2 -0.03 0.01 -0.14 -0.04 2.03 1.83 1xcqG1 PRO 101 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.01 1xcqG1 PRO 101 HD2 -0.03 0.14 0.27 -0.04 3.68 4.02 1xcqG1 PRO 101 HD3 -0.03 0.04 0.18 -0.04 3.65 3.79 1xcqG1 LEU 102 H -0.05 0.05 0.18 -0.55 8.37 8.01 1xcqG1 LEU 102 HA -0.10 0.18 0.57 -0.75 4.35 4.25 1xcqG1 LEU 102 HB2 -0.07 -0.08 0.18 -0.04 1.64 1.63 1xcqG1 LEU 102 HB3 -0.23 0.09 0.10 -0.04 1.64 1.56 1xcqG1 LEU 102 HG -0.10 0.13 0.10 -0.04 1.64 1.72 1xcqG1 LEU 102 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1xcqG1 LEU 102 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.81 1xcqG1 THR 103 H -0.17 0.10 0.19 -0.55 8.28 7.85 1xcqG1 THR 103 HA -0.10 0.19 0.71 -0.75 4.39 4.43 1xcqG1 THR 103 HB -0.07 -0.03 0.16 -0.04 4.32 4.35 1xcqG1 THR 103 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 1xcqG1 PHE 104 H -0.05 0.15 -0.01 -0.55 8.34 7.88 1xcqG1 PHE 104 HA -0.08 0.14 0.84 -0.75 4.62 4.78 1xcqG1 PHE 104 HB2 -0.06 -0.08 -0.11 -0.04 3.15 2.86 1xcqG1 PHE 104 HB3 -0.06 0.09 -0.08 -0.04 3.06 2.97 1xcqG1 PHE 104 HD2 -0.12 -0.01 -0.10 -0.04 7.28 7.02 1xcqG1 PHE 104 HE2 -0.25 -0.07 -0.09 -0.04 7.38 6.93 1xcqG1 PHE 104 HZ -0.29 -0.07 -0.06 -0.04 7.32 6.87 1xcqG1 GLY 105 H -0.01 0.28 0.16 -0.55 8.43 8.32 1xcqG1 GLY 105 HA2 0.03 0.17 0.38 -0.51 4.01 4.07 1xcqG1 GLY 105 HA3 -0.01 -0.06 0.11 -0.51 4.01 3.55 1xcqG1 ALA 106 H 0.04 0.10 0.21 -0.55 8.40 8.20 1xcqG1 ALA 106 HA 0.09 0.12 0.50 -0.75 4.34 4.30 1xcqG1 ALA 106 HB3 0.04 -0.00 0.18 -0.04 1.41 1.59 1xcqG1 GLY 107 H 0.03 0.04 0.00 -0.55 8.43 7.95 1xcqG1 GLY 107 HA2 -0.04 -0.06 0.28 -0.51 4.01 3.68 1xcqG1 GLY 107 HA3 -0.28 0.20 0.69 -0.51 4.01 4.11 1xcqG1 THR 108 H 0.06 0.61 0.27 -0.55 8.28 8.67 1xcqG1 THR 108 HA 0.05 0.39 1.36 -0.75 4.39 5.44 1xcqG1 THR 108 HB 0.25 -0.11 0.10 -0.04 4.32 4.51 1xcqG1 THR 108 HG23 0.10 0.01 -0.40 -0.04 1.22 0.88 1xcqG1 LYS 109 H 0.04 0.36 0.34 -0.55 8.42 8.60 1xcqG1 LYS 109 HA 0.03 0.16 0.93 -0.75 4.32 4.69 1xcqG1 LYS 109 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 1xcqG1 LYS 109 HB3 0.04 0.03 0.35 -0.04 1.79 2.16 1xcqG1 LYS 109 HG2 0.06 -0.28 -0.27 -0.04 1.46 0.93 1xcqG1 LYS 109 HG3 0.05 0.12 -0.11 -0.04 1.46 1.48 1xcqG1 LYS 109 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 1xcqG1 LYS 109 HD3 0.07 -0.07 -0.01 -0.04 1.68 1.63 1xcqG1 LYS 109 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 1xcqG1 LYS 109 HE3 0.03 0.06 -0.03 -0.04 2.99 3.00 1xcqG1 LEU 110 H 0.12 0.70 0.34 -0.55 8.37 8.99 1xcqG1 LEU 110 HA 0.11 0.17 1.12 -0.75 4.35 4.99 1xcqG1 LEU 110 HB2 0.33 -0.02 0.08 -0.04 1.64 1.98 1xcqG1 LEU 110 HB3 0.26 -0.04 0.26 -0.04 1.64 2.07 1xcqG1 LEU 110 HG 0.09 0.01 0.09 -0.04 1.64 1.79 1xcqG1 LEU 110 HD13 0.03 0.08 -0.04 -0.04 0.93 0.95 1xcqG1 LEU 110 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1xcqG1 GLU 111 H 0.08 0.10 -0.27 -0.55 8.60 7.95 1xcqG1 GLU 111 HA 0.06 -0.02 0.23 -0.75 4.29 3.81 1xcqG1 GLU 111 HB2 0.09 -0.04 -0.05 -0.04 2.09 2.05 1xcqG1 GLU 111 HB3 0.13 -0.17 0.26 -0.04 1.99 2.17 1xcqG1 GLU 111 HG2 0.10 -0.00 0.04 -0.04 2.34 2.44 1xcqG1 GLU 111 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 1xcqG1 LEU 112 H 0.06 0.20 0.23 -0.55 8.37 8.32 1xcqG1 LEU 112 HA -0.02 0.00 0.63 -0.75 4.35 4.20 1xcqG1 LEU 112 HB2 -0.05 0.08 -0.39 -0.04 1.64 1.24 1xcqG1 LEU 112 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.36 1xcqG1 LEU 112 HG -0.15 0.08 0.13 -0.04 1.64 1.65 1xcqG1 LEU 112 HD13 -0.03 0.06 0.01 -0.04 0.93 0.93 1xcqG1 LEU 112 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1xcqG1 LYS 113 H -0.15 0.37 0.27 -0.55 8.42 8.36 1xcqG1 LYS 113 HA -1.11 0.08 0.59 -0.75 4.32 3.12 1xcqG1 LYS 113 HB2 -0.00 0.17 0.05 -0.04 1.87 2.04 1xcqG1 LYS 113 HB3 0.15 -0.05 0.15 -0.04 1.79 2.00 1xcqG1 LYS 113 HG2 0.43 -0.02 0.05 -0.04 1.46 1.88 1xcqG1 LYS 113 HG3 0.12 -0.07 -0.59 -0.04 1.46 0.88 1xcqG1 LYS 113 HD2 0.13 -0.01 -0.06 -0.04 1.69 1.71 1xcqG1 LYS 113 HD3 0.11 -0.04 -0.11 -0.04 1.68 1.60 1xcqG1 LYS 113 HE2 0.04 -0.14 -0.62 -0.04 2.99 2.23 1xcqG1 LYS 113 HE3 0.03 0.12 -0.17 -0.04 2.99 2.93 1xcqG1 ARG 114 H -0.17 0.29 0.21 -0.55 8.46 8.24 1xcqG1 ARG 114 HA -0.04 0.03 0.26 -0.75 4.34 3.83 1xcqG1 ARG 114 HB2 -0.06 -0.30 0.27 -0.04 1.90 1.77 1xcqG1 ARG 114 HB3 -0.12 0.21 0.46 -0.04 1.80 2.30 1xcqG1 ARG 114 HG2 -0.31 0.02 -0.39 -0.04 1.67 0.96 1xcqG1 ARG 114 HG3 -0.24 -0.02 -0.33 -0.04 1.67 1.04 1xcqG1 ARG 114 HD2 -0.07 -0.12 -0.03 -0.04 3.22 2.95 1xcqG1 ARG 114 HD3 -0.12 0.37 -0.06 -0.04 3.22 3.37 1xcqG1 ALA 115 H -0.00 0.14 0.13 -0.55 8.40 8.13 1xcqG1 ALA 115 HA 0.06 -0.03 0.36 -0.75 4.34 3.98 1xcqG1 ALA 115 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1xcqG1 ASP 116 H 0.13 0.00 0.30 -0.55 8.40 8.28 1xcqG1 ASP 116 HA 0.25 0.13 0.49 -0.75 4.63 4.75 1xcqG1 ASP 116 HB2 0.08 -0.08 0.18 -0.04 2.71 2.85 1xcqG1 ASP 116 HB3 0.08 0.02 0.14 -0.04 2.70 2.90 1xcqG1 ALA 117 H 0.25 0.23 0.46 -0.55 8.40 8.79 1xcqG1 ALA 117 HA 0.13 0.19 1.00 -0.75 4.34 4.90 1xcqG1 ALA 117 HB3 0.15 0.00 0.04 -0.04 1.41 1.56 1xcqG1 ALA 118 H 0.11 0.22 0.22 -0.55 8.40 8.41 1xcqG1 ALA 118 HA 0.14 0.21 1.18 -0.75 4.34 5.11 1xcqG1 ALA 118 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.42 1xcqG1 PRO 119 HA 0.00 0.43 0.20 -0.51 4.44 4.56 1xcqG1 PRO 119 HB2 -0.29 -0.07 -0.08 -0.04 2.28 1.79 1xcqG1 PRO 119 HB3 -0.83 0.04 -0.13 -0.04 2.02 1.06 1xcqG1 PRO 119 HG2 -0.16 -0.00 0.13 -0.04 2.03 1.96 1xcqG1 PRO 119 HG3 -0.40 0.05 -0.05 -0.04 2.03 1.58 1xcqG1 PRO 119 HD2 -0.01 0.04 0.20 -0.04 3.68 3.88 1xcqG1 PRO 119 HD3 -0.26 0.18 0.13 -0.04 3.65 3.66 1xcqG1 THR 120 H 0.05 0.58 0.34 -0.55 8.28 8.70 1xcqG1 THR 120 HA -0.01 0.15 0.76 -0.75 4.39 4.54 1xcqG1 THR 120 HB 0.04 -0.03 0.21 -0.04 4.32 4.50 1xcqG1 THR 120 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1xcqG1 VAL 121 H -0.06 0.26 -0.03 -0.55 8.24 7.86 1xcqG1 VAL 121 HA -0.04 0.35 0.63 -0.75 4.13 4.33 1xcqG1 VAL 121 HB -0.10 -0.02 0.03 -0.04 2.12 1.98 1xcqG1 VAL 121 HG13 -0.19 0.00 -0.17 -0.04 0.97 0.57 1xcqG1 VAL 121 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 1xcqG1 SER 122 H -0.01 0.41 0.23 -0.55 8.46 8.55 1xcqG1 SER 122 HA -0.23 0.19 0.99 -0.75 4.49 4.69 1xcqG1 SER 122 HB2 0.34 -0.11 0.23 -0.04 3.95 4.37 1xcqG1 SER 122 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 1xcqG1 ILE 123 H -0.42 0.16 0.09 -0.55 8.25 7.53 1xcqG1 ILE 123 HA -0.42 0.13 0.96 -0.75 4.18 4.09 1xcqG1 ILE 123 HB -0.29 -0.10 -0.01 -0.04 1.89 1.45 1xcqG1 ILE 123 HG12 -0.11 0.03 -0.29 -0.04 1.49 1.07 1xcqG1 ILE 123 HG13 -0.20 -0.02 -0.18 -0.04 1.21 0.78 1xcqG1 ILE 123 HG23 -0.23 0.02 -0.33 -0.04 0.93 0.35 1xcqG1 ILE 123 HD13 -0.01 -0.01 -0.32 -0.04 0.88 0.49 1xcqG1 PHE 124 H -0.12 0.62 0.38 -0.55 8.34 8.66 1xcqG1 PHE 124 HA -0.21 0.17 0.85 -0.75 4.62 4.68 1xcqG1 PHE 124 HB2 -0.15 -0.06 0.02 -0.04 3.15 2.92 1xcqG1 PHE 124 HB3 -0.11 0.04 0.09 -0.04 3.06 3.04 1xcqG1 PHE 124 HD2 -0.21 0.01 -0.04 -0.04 7.28 7.00 1xcqG1 PHE 124 HE2 0.36 -0.04 -0.04 -0.04 7.38 7.62 1xcqG1 PHE 124 HZ 0.19 -0.04 -0.06 -0.04 7.32 7.37 1xcqG1 PRO 125 HA -0.15 0.05 0.53 -0.51 4.44 4.36 1xcqG1 PRO 125 HB2 -0.03 0.11 -0.06 -0.04 2.28 2.26 1xcqG1 PRO 125 HB3 -1.91 -0.03 -0.01 -0.04 2.02 0.03 1xcqG1 PRO 125 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 1xcqG1 PRO 125 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 1xcqG1 PRO 125 HD2 0.09 0.07 0.24 -0.04 3.68 4.04 1xcqG1 PRO 125 HD3 -0.27 0.18 0.20 -0.04 3.65 3.72 1xcqG1 PRO 126 HA -0.04 0.11 0.35 -0.51 4.44 4.36 1xcqG1 PRO 126 HB2 0.08 0.02 -0.09 -0.04 2.28 2.24 1xcqG1 PRO 126 HB3 -0.04 -0.10 0.06 -0.04 2.02 1.90 1xcqG1 PRO 126 HG2 -0.51 0.04 -0.31 -0.04 2.03 1.21 1xcqG1 PRO 126 HG3 -0.18 0.37 -0.60 -0.04 2.03 1.57 1xcqG1 PRO 126 HD2 0.03 0.10 0.04 -0.04 3.68 3.81 1xcqG1 PRO 126 HD3 -0.10 0.08 0.14 -0.04 3.65 3.74 1xcqG1 SER 127 H -0.00 0.07 0.18 -0.55 8.46 8.16 1xcqG1 SER 127 HA 0.03 0.23 0.85 -0.75 4.49 4.85 1xcqG1 SER 127 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1xcqG1 SER 127 HB3 -0.01 0.18 0.10 -0.04 3.93 4.16 1xcqG1 SER 128 H 0.03 0.30 0.18 -0.55 8.46 8.42 1xcqG1 SER 128 HA 0.04 0.07 0.38 -0.75 4.49 4.22 1xcqG1 SER 128 HB2 0.02 0.03 0.06 -0.04 3.95 4.01 1xcqG1 SER 128 HB3 0.03 0.07 0.15 -0.04 3.93 4.14 1xcqG1 GLU 129 H 0.01 -0.08 -1.08 -0.55 8.60 6.90 1xcqG1 GLU 129 HA 0.01 0.06 0.04 -0.75 4.29 3.65 1xcqG1 GLU 129 HB2 -0.00 -0.10 0.07 -0.04 2.09 2.02 1xcqG1 GLU 129 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 1xcqG1 GLU 129 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1xcqG1 GLU 129 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 1xcqG1 GLN 130 H 0.00 0.15 0.09 -0.55 8.47 8.17 1xcqG1 GLN 130 HA -0.00 0.03 0.19 -0.75 4.36 3.82 1xcqG1 GLN 130 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.13 1xcqG1 GLN 130 HB3 -0.01 -0.10 0.16 -0.04 2.02 2.03 1xcqG1 GLN 130 HG2 -0.00 0.51 -0.25 -0.04 2.40 2.61 1xcqG1 GLN 130 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.30 1xcqG1 GLN 130 HE21 -0.03 -0.03 -0.13 -0.04 6.97 6.73 1xcqG1 GLN 130 HE22 -0.02 0.08 -0.14 -0.04 7.69 7.56 1xcqG1 LEU 131 H 0.02 0.30 -0.59 -0.55 8.37 7.56 1xcqG1 LEU 131 HA 0.04 0.00 0.29 -0.75 4.35 3.93 1xcqG1 LEU 131 HB2 0.03 0.19 0.30 -0.04 1.64 2.13 1xcqG1 LEU 131 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 1xcqG1 LEU 131 HG 0.07 -0.06 -0.12 -0.04 1.64 1.49 1xcqG1 LEU 131 HD13 0.14 0.00 -0.11 -0.04 0.93 0.92 1xcqG1 LEU 131 HD23 0.08 0.08 -0.34 -0.04 0.89 0.67 1xcqG1 THR 132 H 0.02 0.45 0.12 -0.55 8.28 8.32 1xcqG1 THR 132 HA 0.01 -0.06 0.23 -0.75 4.39 3.82 1xcqG1 THR 132 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 1xcqG1 THR 132 HG23 0.01 0.04 0.11 -0.04 1.22 1.35 1xcqG1 SER 133 H 0.01 0.24 -2.39 -0.55 8.46 5.78 1xcqG1 SER 133 HA 0.00 -0.08 0.42 -0.75 4.49 4.08 1xcqG1 SER 133 HB2 0.00 -0.13 0.05 -0.04 3.95 3.84 1xcqG1 SER 133 HB3 0.00 0.35 0.25 -0.04 3.93 4.48 1xcqG1 GLY 134 H 0.01 1.14 0.27 -0.55 8.43 9.31 1xcqG1 GLY 134 HA2 0.01 -0.16 0.39 -0.51 4.01 3.74 1xcqG1 GLY 134 HA3 0.01 0.02 0.67 -0.51 4.01 4.19 1xcqG1 GLY 135 H 0.03 0.07 0.08 -0.55 8.43 8.05 1xcqG1 GLY 135 HA2 0.02 -0.12 0.18 -0.51 4.01 3.58 1xcqG1 GLY 135 HA3 -0.00 0.20 0.65 -0.51 4.01 4.36 1xcqG1 ALA 136 H -0.01 0.58 0.14 -0.55 8.40 8.56 1xcqG1 ALA 136 HA -0.03 -0.03 0.52 -0.75 4.34 4.05 1xcqG1 ALA 136 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1xcqG1 SER 137 H -0.09 0.11 0.16 -0.55 8.46 8.09 1xcqG1 SER 137 HA -0.20 0.23 1.00 -0.75 4.49 4.76 1xcqG1 SER 137 HB2 -0.09 -0.10 0.05 -0.04 3.95 3.76 1xcqG1 SER 137 HB3 -0.11 -0.03 -0.04 -0.04 3.93 3.71 1xcqG1 VAL 138 H -0.26 0.37 0.33 -0.55 8.24 8.12 1xcqG1 VAL 138 HA -0.07 0.28 1.30 -0.75 4.13 4.89 1xcqG1 VAL 138 HB -0.03 -0.13 -0.05 -0.04 2.12 1.87 1xcqG1 VAL 138 HG13 0.16 -0.00 0.01 -0.04 0.97 1.09 1xcqG1 VAL 138 HG23 -0.44 0.01 -0.08 -0.04 0.95 0.41 1xcqG1 VAL 139 H 0.08 0.58 0.34 -0.55 8.24 8.69 1xcqG1 VAL 139 HA 0.42 0.10 1.22 -0.75 4.13 5.11 1xcqG1 VAL 139 HB -0.07 -0.03 -0.29 -0.04 2.12 1.69 1xcqG1 VAL 139 HG13 -0.19 0.01 -0.12 -0.04 0.97 0.62 1xcqG1 VAL 139 HG23 -0.31 0.05 -0.15 -0.04 0.95 0.50 1xcqG1 CYS 140 H 0.15 0.57 0.20 -0.55 8.50 8.88 1xcqG1 CYS 140 HA -0.31 0.22 0.94 -0.75 4.58 4.67 1xcqG1 CYS 140 HB2 -0.71 0.00 -0.20 -0.04 2.97 2.01 1xcqG1 CYS 140 HB3 -1.06 -0.05 0.01 -0.04 2.97 1.83 1xcqG1 PHE 141 H -0.03 0.53 0.23 -0.55 8.34 8.52 1xcqG1 PHE 141 HA 0.02 0.17 0.76 -0.75 4.62 4.82 1xcqG1 PHE 141 HB2 0.08 0.00 0.15 -0.04 3.15 3.35 1xcqG1 PHE 141 HB3 0.07 -0.02 0.02 -0.04 3.06 3.09 1xcqG1 PHE 141 HD2 0.38 0.05 0.04 -0.04 7.28 7.71 1xcqG1 PHE 141 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.20 1xcqG1 PHE 141 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.16 1xcqG1 LEU 142 H 0.23 0.63 0.21 -0.55 8.37 8.89 1xcqG1 LEU 142 HA -0.02 0.11 0.57 -0.75 4.35 4.26 1xcqG1 LEU 142 HB2 0.03 -0.15 0.19 -0.04 1.64 1.67 1xcqG1 LEU 142 HB3 -0.25 0.04 -0.07 -0.04 1.64 1.32 1xcqG1 LEU 142 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 1xcqG1 LEU 142 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1xcqG1 LEU 142 HD23 -0.14 0.09 -0.42 -0.04 0.89 0.38 1xcqG1 ASN 143 H 0.07 0.31 -0.10 -0.55 8.53 8.26 1xcqG1 ASN 143 HA 0.23 0.23 1.25 -0.75 4.76 5.73 1xcqG1 ASN 143 HB2 0.06 0.07 0.13 -0.04 2.88 3.10 1xcqG1 ASN 143 HB3 0.05 0.03 -0.01 -0.04 2.79 2.82 1xcqG1 ASN 143 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1xcqG1 ASN 143 HD22 0.06 0.17 0.03 -0.04 7.74 7.95 1xcqG1 ASN 144 H 0.16 0.16 0.20 -0.55 8.53 8.50 1xcqG1 ASN 144 HA 0.05 0.19 0.42 -0.75 4.76 4.66 1xcqG1 ASN 144 HB2 0.09 0.15 0.03 -0.04 2.88 3.11 1xcqG1 ASN 144 HB3 0.06 -0.01 -0.02 -0.04 2.79 2.77 1xcqG1 ASN 144 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1xcqG1 ASN 144 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1xcqG1 PHE 145 H -0.09 0.32 -0.06 -0.55 8.34 7.96 1xcqG1 PHE 145 HA 0.11 0.10 0.54 -0.75 4.62 4.61 1xcqG1 PHE 145 HB2 0.08 0.05 -0.20 -0.04 3.15 3.03 1xcqG1 PHE 145 HB3 0.01 0.05 -0.50 -0.04 3.06 2.59 1xcqG1 PHE 145 HD2 -0.03 0.01 -0.58 -0.04 7.28 6.64 1xcqG1 PHE 145 HE2 0.04 0.06 -0.14 -0.04 7.38 7.30 1xcqG1 PHE 145 HZ 0.14 -0.07 -0.31 -0.04 7.32 7.04 1xcqG1 TYR 146 H 0.39 0.17 0.23 -0.55 8.29 8.52 1xcqG1 TYR 146 HA 0.23 -0.04 0.73 -0.75 4.56 4.72 1xcqG1 TYR 146 HB2 0.05 0.09 -0.18 -0.04 3.06 2.98 1xcqG1 TYR 146 HB3 0.09 0.05 -0.25 -0.04 2.98 2.82 1xcqG1 TYR 146 HD2 0.12 0.13 -0.05 -0.04 7.15 7.31 1xcqG1 TYR 146 HE2 0.19 -0.00 0.14 -0.04 6.85 7.14 1xcqG1 PRO 147 HA -2.04 0.15 0.41 -0.51 4.44 2.44 1xcqG1 PRO 147 HB2 -0.36 -0.14 0.16 -0.04 2.28 1.90 1xcqG1 PRO 147 HB3 -0.99 0.08 0.19 -0.04 2.02 1.26 1xcqG1 PRO 147 HG2 -0.13 0.00 -0.01 -0.04 2.03 1.84 1xcqG1 PRO 147 HG3 -0.20 0.07 0.12 -0.04 2.03 1.98 1xcqG1 PRO 147 HD2 -0.09 0.12 0.57 -0.04 3.68 4.24 1xcqG1 PRO 147 HD3 -0.17 0.10 0.24 -0.04 3.65 3.77 1xcqG1 LYS 148 H -0.17 0.13 0.13 -0.55 8.42 7.96 1xcqG1 LYS 148 HA 0.05 0.18 0.30 -0.75 4.32 4.09 1xcqG1 LYS 148 HB2 -0.47 0.03 0.04 -0.04 1.87 1.42 1xcqG1 LYS 148 HB3 -1.42 -0.01 0.04 -0.04 1.79 0.35 1xcqG1 LYS 148 HG2 -0.14 -0.04 0.13 -0.04 1.46 1.36 1xcqG1 LYS 148 HG3 -0.22 0.02 -0.01 -0.04 1.46 1.21 1xcqG1 LYS 148 HD2 -0.50 0.02 0.00 -0.04 1.69 1.17 1xcqG1 LYS 148 HD3 -0.95 -0.02 0.04 -0.04 1.68 0.71 1xcqG1 LYS 148 HE2 0.04 0.02 0.06 -0.04 2.99 3.07 1xcqG1 LYS 148 HE3 -0.11 0.01 0.01 -0.04 2.99 2.86 1xcqG1 ASP 149 H 0.05 0.06 -0.24 -0.55 8.40 7.72 1xcqG1 ASP 149 HA 0.00 0.03 0.25 -0.75 4.63 4.16 1xcqG1 ASP 149 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 1xcqG1 ASP 149 HB3 0.04 0.05 -0.12 -0.04 2.70 2.64 1xcqG1 ILE 150 H 0.08 0.18 0.28 -0.55 8.25 8.25 1xcqG1 ILE 150 HA 0.15 0.10 0.49 -0.75 4.18 4.17 1xcqG1 ILE 150 HB 0.32 0.08 -0.55 -0.04 1.89 1.70 1xcqG1 ILE 150 HG12 -0.39 0.07 0.04 -0.04 1.49 1.16 1xcqG1 ILE 150 HG13 -0.39 -0.09 -0.13 -0.04 1.21 0.55 1xcqG1 ILE 150 HG23 0.32 -0.04 -0.25 -0.04 0.93 0.92 1xcqG1 ILE 150 HD13 -0.04 -0.18 0.02 -0.04 0.88 0.63 1xcqG1 ASN 151 H 0.07 0.44 0.13 -0.55 8.53 8.62 1xcqG1 ASN 151 HA 0.15 0.03 0.57 -0.75 4.76 4.77 1xcqG1 ASN 151 HB2 0.07 -0.04 -0.18 -0.04 2.88 2.69 1xcqG1 ASN 151 HB3 0.07 0.02 -0.08 -0.04 2.79 2.75 1xcqG1 ASN 151 HD21 0.04 -0.01 -0.02 -0.04 7.03 6.99 1xcqG1 ASN 151 HD22 0.04 -0.04 -0.11 -0.04 7.74 7.60 1xcqG1 VAL 152 H 0.13 0.18 0.11 -0.55 8.24 8.10 1xcqG1 VAL 152 HA 0.03 0.31 1.02 -0.75 4.13 4.73 1xcqG1 VAL 152 HB 0.01 -0.06 -0.05 -0.04 2.12 1.98 1xcqG1 VAL 152 HG13 -0.13 0.26 -0.37 -0.04 0.97 0.68 1xcqG1 VAL 152 HG23 -0.04 -0.08 -0.30 -0.04 0.95 0.48 1xcqG1 LYS 153 H 0.01 0.53 0.19 -0.55 8.42 8.59 1xcqG1 LYS 153 HA 0.28 0.14 0.84 -0.75 4.32 4.84 1xcqG1 LYS 153 HB2 0.14 -0.02 0.03 -0.04 1.87 1.97 1xcqG1 LYS 153 HB3 0.10 0.03 -0.04 -0.04 1.79 1.84 1xcqG1 LYS 153 HG2 0.03 0.08 -0.03 -0.04 1.46 1.50 1xcqG1 LYS 153 HG3 0.06 -0.10 -0.58 -0.04 1.46 0.80 1xcqG1 LYS 153 HD2 0.05 0.03 -0.09 -0.04 1.69 1.63 1xcqG1 LYS 153 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1xcqG1 LYS 153 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1xcqG1 LYS 153 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1xcqG1 TRP 154 H 0.33 0.28 0.10 -0.55 7.97 8.13 1xcqG1 TRP 154 HA 0.00 0.15 0.78 -0.75 4.62 4.80 1xcqG1 TRP 154 HB2 0.00 -0.08 -0.08 -0.04 3.23 3.03 1xcqG1 TRP 154 HB3 0.02 0.15 -0.03 -0.04 3.23 3.33 1xcqG1 TRP 154 HD1 -0.01 -0.09 -0.31 -0.04 7.22 6.76 1xcqG1 TRP 154 HE1 -0.04 -0.03 -0.23 -0.04 10.20 9.86 1xcqG1 TRP 154 HE3 -0.00 0.09 -0.07 -0.04 7.59 7.58 1xcqG1 TRP 154 HZ2 -0.10 0.07 -0.44 -0.04 7.44 6.94 1xcqG1 TRP 154 HZ3 -0.08 0.01 -0.31 -0.04 7.13 6.71 1xcqG1 TRP 154 HH2 -0.13 -0.13 0.02 -0.04 7.19 6.91 1xcqG1 LYS 155 H 0.17 0.17 0.04 -0.55 8.42 8.24 1xcqG1 LYS 155 HA 0.08 0.13 1.18 -0.75 4.32 4.95 1xcqG1 LYS 155 HB2 0.03 -0.13 -0.11 -0.04 1.87 1.62 1xcqG1 LYS 155 HB3 0.02 0.33 -0.31 -0.04 1.79 1.79 1xcqG1 LYS 155 HG2 0.04 0.03 -0.26 -0.04 1.46 1.23 1xcqG1 LYS 155 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.11 1xcqG1 LYS 155 HD2 0.01 0.20 -0.04 -0.04 1.69 1.82 1xcqG1 LYS 155 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 1xcqG1 LYS 155 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1xcqG1 LYS 155 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.79 1xcqG1 ILE 156 H -0.01 1.46 0.27 -0.55 8.25 9.42 1xcqG1 ILE 156 HA -0.13 0.28 1.24 -0.75 4.18 4.82 1xcqG1 ILE 156 HB -0.17 0.03 0.09 -0.04 1.89 1.80 1xcqG1 ILE 156 HG12 0.30 0.10 -0.07 -0.04 1.49 1.78 1xcqG1 ILE 156 HG13 0.08 -0.15 -0.25 -0.04 1.21 0.85 1xcqG1 ILE 156 HG23 -0.85 0.00 -0.16 -0.04 0.93 -0.11 1xcqG1 ILE 156 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1xcqG1 ASP 157 H -0.30 0.42 0.25 -0.55 8.40 8.22 1xcqG1 ASP 157 HA -0.11 -0.09 0.36 -0.75 4.63 4.04 1xcqG1 ASP 157 HB2 -0.00 0.12 -0.12 -0.04 2.71 2.66 1xcqG1 ASP 157 HB3 0.02 0.05 0.28 -0.04 2.70 3.01 1xcqG1 GLY 158 H -0.06 0.02 -0.74 -0.55 8.43 7.10 1xcqG1 GLY 158 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 1xcqG1 GLY 158 HA3 -0.02 0.14 0.63 -0.51 4.01 4.26 1xcqG1 SER 159 H -0.02 0.23 -0.09 -0.55 8.46 8.04 1xcqG1 SER 159 HA 0.00 0.02 0.37 -0.75 4.49 4.13 1xcqG1 SER 159 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.92 1xcqG1 SER 159 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1xcqG1 GLU 160 H 0.01 0.15 0.22 -0.55 8.60 8.44 1xcqG1 GLU 160 HA 0.05 -0.10 1.01 -0.75 4.29 4.49 1xcqG1 GLU 160 HB2 0.04 -0.06 -0.00 -0.04 2.09 2.02 1xcqG1 GLU 160 HB3 0.03 -0.06 0.24 -0.04 1.99 2.16 1xcqG1 GLU 160 HG2 0.06 0.24 -0.28 -0.04 2.34 2.33 1xcqG1 GLU 160 HG3 0.07 -0.14 -0.11 -0.04 2.34 2.12 1xcqG1 ARG 161 H 0.04 0.08 0.27 -0.55 8.46 8.30 1xcqG1 ARG 161 HA 0.00 0.10 0.27 -0.75 4.34 3.96 1xcqG1 ARG 161 HB2 0.00 0.02 0.08 -0.04 1.90 1.97 1xcqG1 ARG 161 HB3 -0.03 -0.27 0.22 -0.04 1.80 1.68 1xcqG1 ARG 161 HG2 -0.03 0.03 0.00 -0.04 1.67 1.63 1xcqG1 ARG 161 HG3 -0.03 0.03 0.01 -0.04 1.67 1.64 1xcqG1 ARG 161 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 1xcqG1 ARG 161 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1xcqG1 GLN 162 H -0.03 0.03 0.07 -0.55 8.47 8.00 1xcqG1 GLN 162 HA -0.00 -0.02 0.22 -0.75 4.36 3.80 1xcqG1 GLN 162 HB2 0.02 0.38 0.41 -0.04 2.15 2.92 1xcqG1 GLN 162 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 1xcqG1 GLN 162 HG2 0.02 0.02 0.10 -0.04 2.40 2.50 1xcqG1 GLN 162 HG3 0.01 -0.04 0.18 -0.04 2.39 2.50 1xcqG1 GLN 162 HE21 0.05 -0.01 0.03 -0.04 6.97 6.99 1xcqG1 GLN 162 HE22 0.04 0.02 0.05 -0.04 7.69 7.75 1xcqG1 ASN 163 H -0.07 0.12 0.05 -0.55 8.53 8.08 1xcqG1 ASN 163 HA -0.04 0.01 0.25 -0.75 4.76 4.23 1xcqG1 ASN 163 HB2 -0.03 -0.08 -0.01 -0.04 2.88 2.73 1xcqG1 ASN 163 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 1xcqG1 ASN 163 HD21 -0.00 -0.05 0.08 -0.04 7.03 7.02 1xcqG1 ASN 163 HD22 -0.01 -0.13 -0.08 -0.04 7.74 7.48 1xcqG1 GLY 164 H -0.08 0.06 0.17 -0.55 8.43 8.03 1xcqG1 GLY 164 HA2 -0.11 0.08 0.37 -0.51 4.01 3.84 1xcqG1 GLY 164 HA3 -0.16 0.30 0.78 -0.51 4.01 4.42 1xcqG1 VAL 165 H -0.11 0.10 0.14 -0.55 8.24 7.82 1xcqG1 VAL 165 HA -0.32 0.10 0.39 -0.75 4.13 3.55 1xcqG1 VAL 165 HB -0.11 -0.04 -0.00 -0.04 2.12 1.94 1xcqG1 VAL 165 HG13 -0.00 -0.00 0.15 -0.04 0.97 1.08 1xcqG1 VAL 165 HG23 0.06 0.01 -0.09 -0.04 0.95 0.88 1xcqG1 LEU 166 H -0.18 0.52 0.25 -0.55 8.37 8.41 1xcqG1 LEU 166 HA -0.07 0.26 1.12 -0.75 4.35 4.90 1xcqG1 LEU 166 HB2 -0.10 0.05 0.29 -0.04 1.64 1.84 1xcqG1 LEU 166 HB3 -0.07 0.04 0.03 -0.04 1.64 1.60 1xcqG1 LEU 166 HG -0.10 -0.12 -0.34 -0.04 1.64 1.04 1xcqG1 LEU 166 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.79 1xcqG1 LEU 166 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1xcqG1 ASN 167 H -0.15 0.31 0.10 -0.55 8.53 8.24 1xcqG1 ASN 167 HA -0.19 0.33 0.28 -0.75 4.76 4.43 1xcqG1 ASN 167 HB2 -0.48 -0.02 -0.09 -0.04 2.88 2.25 1xcqG1 ASN 167 HB3 -0.05 -0.06 -0.13 -0.04 2.79 2.51 1xcqG1 ASN 167 HD21 0.15 0.05 0.01 -0.04 7.03 7.19 1xcqG1 ASN 167 HD22 0.13 0.01 -0.04 -0.04 7.74 7.80 1xcqG1 SER 168 H -0.44 0.10 0.09 -0.55 8.46 7.66 1xcqG1 SER 168 HA -0.75 0.16 0.76 -0.75 4.49 3.91 1xcqG1 SER 168 HB2 -0.12 0.05 -0.06 -0.04 3.95 3.78 1xcqG1 SER 168 HB3 -0.09 -0.02 -0.01 -0.04 3.93 3.77 1xcqG1 TRP 169 H 0.79 0.16 0.12 -0.55 7.97 8.50 1xcqG1 TRP 169 HA 0.10 0.38 1.23 -0.75 4.62 5.57 1xcqG1 TRP 169 HB2 0.03 -0.02 0.08 -0.04 3.23 3.28 1xcqG1 TRP 169 HB3 0.04 0.09 0.05 -0.04 3.23 3.38 1xcqG1 TRP 169 HD1 0.12 0.07 -0.12 -0.04 7.22 7.25 1xcqG1 TRP 169 HE1 0.08 0.06 -0.09 -0.04 10.20 10.20 1xcqG1 TRP 169 HE3 0.04 -0.00 0.13 -0.04 7.59 7.72 1xcqG1 TRP 169 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 1xcqG1 TRP 169 HZ3 0.03 0.02 0.05 -0.04 7.13 7.20 1xcqG1 TRP 169 HH2 0.03 0.01 0.00 -0.04 7.19 7.20 1xcqG1 THR 170 H 0.21 0.54 0.30 -0.55 8.28 8.79 1xcqG1 THR 170 HA 0.14 0.08 0.75 -0.75 4.39 4.61 1xcqG1 THR 170 HB 0.06 0.03 -0.01 -0.04 4.32 4.37 1xcqG1 THR 170 HG23 0.08 0.05 -0.09 -0.04 1.22 1.22 1xcqG1 ASP 171 H 0.11 0.08 0.15 -0.55 8.40 8.18 1xcqG1 ASP 171 HA 0.24 0.02 0.37 -0.75 4.63 4.51 1xcqG1 ASP 171 HB2 0.10 0.01 0.12 -0.04 2.71 2.89 1xcqG1 ASP 171 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 1xcqG1 GLN 172 H 0.14 0.05 0.10 -0.55 8.47 8.22 1xcqG1 GLN 172 HA -0.51 -0.06 0.32 -0.75 4.36 3.36 1xcqG1 GLN 172 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 1xcqG1 GLN 172 HB3 -0.19 0.08 0.04 -0.04 2.02 1.92 1xcqG1 GLN 172 HG2 -1.08 -0.02 0.05 -0.04 2.40 1.32 1xcqG1 GLN 172 HG3 0.16 -0.01 0.08 -0.04 2.39 2.58 1xcqG1 GLN 172 HE21 -0.19 -0.01 -0.11 -0.04 6.97 6.62 1xcqG1 GLN 172 HE22 -0.16 -0.01 0.01 -0.04 7.69 7.49 1xcqG1 ASP 173 H -0.22 -0.25 0.19 -0.55 8.40 7.57 1xcqG1 ASP 173 HA -0.06 0.27 0.24 -0.75 4.63 4.33 1xcqG1 ASP 173 HB2 -0.08 0.20 0.07 -0.04 2.71 2.85 1xcqG1 ASP 173 HB3 -0.08 -0.41 0.17 -0.04 2.70 2.33 1xcqG1 SER 174 H -0.03 0.16 0.16 -0.55 8.46 8.21 1xcqG1 SER 174 HA -0.02 0.25 0.52 -0.75 4.49 4.48 1xcqG1 SER 174 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1xcqG1 SER 174 HB3 -0.01 0.09 0.08 -0.04 3.93 4.06 1xcqG1 LYS 175 H -0.03 0.01 -0.01 -0.55 8.42 7.83 1xcqG1 LYS 175 HA -0.02 0.30 1.07 -0.75 4.32 4.91 1xcqG1 LYS 175 HB2 -0.01 0.05 0.16 -0.04 1.87 2.02 1xcqG1 LYS 175 HB3 -0.01 0.06 -0.12 -0.04 1.79 1.68 1xcqG1 LYS 175 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.35 1xcqG1 LYS 175 HG3 -0.02 0.00 -0.18 -0.04 1.46 1.22 1xcqG1 LYS 175 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1xcqG1 LYS 175 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1xcqG1 LYS 175 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1xcqG1 LYS 175 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 1xcqG1 ASP 176 H -0.06 -0.14 -0.43 -0.55 8.40 7.23 1xcqG1 ASP 176 HA -0.05 0.23 0.52 -0.75 4.63 4.59 1xcqG1 ASP 176 HB2 -0.03 0.09 -0.25 -0.04 2.71 2.47 1xcqG1 ASP 176 HB3 -0.05 -0.15 -0.09 -0.04 2.70 2.36 1xcqG1 SER 177 H -0.11 -0.10 0.03 -0.55 8.46 7.73 1xcqG1 SER 177 HA -0.25 -0.12 0.38 -0.75 4.49 3.75 1xcqG1 SER 177 HB2 -0.18 0.06 -0.18 -0.04 3.95 3.61 1xcqG1 SER 177 HB3 -0.27 -0.03 0.03 -0.04 3.93 3.62 1xcqG1 THR 178 H -0.19 -0.12 -0.16 -0.55 8.28 7.26 1xcqG1 THR 178 HA -0.17 0.18 0.50 -0.75 4.39 4.16 1xcqG1 THR 178 HB -0.03 -0.17 0.03 -0.04 4.32 4.12 1xcqG1 THR 178 HG23 -0.03 0.07 -0.59 -0.04 1.22 0.63 1xcqG1 TYR 179 H -0.54 0.06 0.01 -0.55 8.29 7.27 1xcqG1 TYR 179 HA -0.12 0.23 0.26 -0.75 4.56 4.17 1xcqG1 TYR 179 HB2 -0.49 0.07 -0.02 -0.04 3.06 2.57 1xcqG1 TYR 179 HB3 -0.14 0.07 0.13 -0.04 2.98 3.00 1xcqG1 TYR 179 HD2 -0.01 0.19 -0.08 -0.04 7.15 7.22 1xcqG1 TYR 179 HE2 0.21 -0.06 0.05 -0.04 6.85 7.01 1xcqG1 SER 180 H 0.10 0.33 0.35 -0.55 8.46 8.70 1xcqG1 SER 180 HA 0.83 0.17 0.61 -0.75 4.49 5.35 1xcqG1 SER 180 HB2 0.11 -0.09 -0.01 -0.04 3.95 3.92 1xcqG1 SER 180 HB3 0.20 0.13 0.25 -0.04 3.93 4.46 1xcqG1 MET 181 H 0.34 0.59 0.37 -0.55 8.47 9.23 1xcqG1 MET 181 HA -0.07 0.27 0.72 -0.75 4.52 4.69 1xcqG1 MET 181 HB2 0.37 0.05 -0.14 -0.04 2.15 2.40 1xcqG1 MET 181 HB3 0.19 -0.00 -0.02 -0.04 2.03 2.16 1xcqG1 MET 181 HG2 -0.07 -0.02 -0.08 -0.04 2.63 2.43 1xcqG1 MET 181 HG3 -0.61 -0.06 -0.08 -0.04 2.56 1.76 1xcqG1 MET 181 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.03 1xcqG1 SER 182 H -0.21 0.07 0.18 -0.55 8.46 7.95 1xcqG1 SER 182 HA 0.20 0.25 0.83 -0.75 4.49 5.02 1xcqG1 SER 182 HB2 0.42 0.05 0.08 -0.04 3.95 4.46 1xcqG1 SER 182 HB3 0.21 0.01 -0.18 -0.04 3.93 3.94 1xcqG1 SER 183 H 0.09 0.18 0.07 -0.55 8.46 8.25 1xcqG1 SER 183 HA 0.00 0.09 -0.14 -0.75 4.49 3.69 1xcqG1 SER 183 HB2 0.16 -0.04 -0.08 -0.04 3.95 3.94 1xcqG1 SER 183 HB3 0.51 0.05 -0.04 -0.04 3.93 4.41 1xcqG1 THR 184 H -0.08 0.08 0.21 -0.55 8.28 7.95 1xcqG1 THR 184 HA 0.02 0.09 0.90 -0.75 4.39 4.66 1xcqG1 THR 184 HB -0.11 -0.07 0.25 -0.04 4.32 4.34 1xcqG1 THR 184 HG23 -0.13 -0.01 -0.40 -0.04 1.22 0.64 1xcqG1 LEU 185 H -0.77 0.62 0.34 -0.55 8.37 8.02 1xcqG1 LEU 185 HA -0.64 0.37 0.81 -0.75 4.35 4.14 1xcqG1 LEU 185 HB2 -1.78 -0.06 -0.00 -0.04 1.64 -0.25 1xcqG1 LEU 185 HB3 -0.72 -0.05 0.14 -0.04 1.64 0.97 1xcqG1 LEU 185 HG -0.35 -0.02 -0.24 -0.04 1.64 0.99 1xcqG1 LEU 185 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.52 1xcqG1 LEU 185 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.49 1xcqG1 THR 186 H -0.26 0.44 0.45 -0.55 8.28 8.36 1xcqG1 THR 186 HA -0.16 0.12 1.00 -0.75 4.39 4.60 1xcqG1 THR 186 HB -0.13 -0.08 0.29 -0.04 4.32 4.36 1xcqG1 THR 186 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.01 1xcqG1 LEU 187 H -0.11 0.44 0.29 -0.55 8.37 8.44 1xcqG1 LEU 187 HA -0.05 0.02 0.71 -0.75 4.35 4.28 1xcqG1 LEU 187 HB2 -0.11 0.13 -0.02 -0.04 1.64 1.60 1xcqG1 LEU 187 HB3 0.01 -0.13 -0.04 -0.04 1.64 1.44 1xcqG1 LEU 187 HG -0.16 -0.06 -1.08 -0.04 1.64 0.30 1xcqG1 LEU 187 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.68 1xcqG1 LEU 187 HD23 -0.04 -0.02 0.23 -0.04 0.89 1.01 1xcqG1 THR 188 H 0.01 0.08 0.11 -0.55 8.28 7.93 1xcqG1 THR 188 HA 0.01 0.16 0.33 -0.75 4.39 4.13 1xcqG1 THR 188 HB 0.03 -0.37 0.27 -0.04 4.32 4.21 1xcqG1 THR 188 HG23 0.01 0.05 0.08 -0.04 1.22 1.33 1xcqG1 LYS 189 H 0.04 0.09 0.15 -0.55 8.42 8.14 1xcqG1 LYS 189 HA 0.10 0.30 0.87 -0.75 4.32 4.84 1xcqG1 LYS 189 HB2 0.04 0.07 0.03 -0.04 1.87 1.96 1xcqG1 LYS 189 HB3 0.03 -0.07 0.23 -0.04 1.79 1.93 1xcqG1 LYS 189 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 1xcqG1 LYS 189 HG3 0.02 0.03 -0.34 -0.04 1.46 1.13 1xcqG1 LYS 189 HD2 0.06 0.01 -0.09 -0.04 1.69 1.63 1xcqG1 LYS 189 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 1xcqG1 LYS 189 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1xcqG1 LYS 189 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1xcqG1 ASP 190 H 0.03 0.16 0.16 -0.55 8.40 8.20 1xcqG1 ASP 190 HA -0.00 0.16 0.46 -0.75 4.63 4.49 1xcqG1 ASP 190 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1xcqG1 ASP 190 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 1xcqG1 GLU 191 H 0.06 0.01 -0.35 -0.55 8.60 7.77 1xcqG1 GLU 191 HA 0.04 0.18 0.31 -0.75 4.29 4.06 1xcqG1 GLU 191 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 1xcqG1 GLU 191 HB3 0.07 -0.13 -0.02 -0.04 1.99 1.87 1xcqG1 GLU 191 HG2 0.16 0.03 -0.28 -0.04 2.34 2.21 1xcqG1 GLU 191 HG3 0.19 0.08 -0.03 -0.04 2.34 2.54 1xcqG1 TYR 192 H 0.18 0.20 -0.57 -0.55 8.29 7.54 1xcqG1 TYR 192 HA 0.25 0.11 0.34 -0.75 4.56 4.51 1xcqG1 TYR 192 HB2 0.03 -0.03 -0.09 -0.04 3.06 2.93 1xcqG1 TYR 192 HB3 0.03 0.14 -0.01 -0.04 2.98 3.11 1xcqG1 TYR 192 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 1xcqG1 TYR 192 HE2 0.09 -0.03 -0.13 -0.04 6.85 6.74 1xcqG1 GLU 193 H 0.04 0.20 -0.33 -0.55 8.60 7.96 1xcqG1 GLU 193 HA -0.30 0.03 0.21 -0.75 4.29 3.47 1xcqG1 GLU 193 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.09 1xcqG1 GLU 193 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 1xcqG1 GLU 193 HG2 -0.03 0.04 -0.17 -0.04 2.34 2.13 1xcqG1 GLU 193 HG3 -0.03 -0.06 -0.09 -0.04 2.34 2.12 1xcqG1 ARG 194 H -0.02 0.18 -0.98 -0.55 8.46 7.09 1xcqG1 ARG 194 HA -0.13 0.04 0.22 -0.75 4.34 3.71 1xcqG1 ARG 194 HB2 -0.09 0.16 0.13 -0.04 1.90 2.06 1xcqG1 ARG 194 HB3 -0.22 0.01 0.23 -0.04 1.80 1.78 1xcqG1 ARG 194 HG2 -0.11 -0.03 -0.00 -0.04 1.67 1.48 1xcqG1 ARG 194 HG3 -0.12 -0.08 0.03 -0.04 1.67 1.46 1xcqG1 ARG 194 HD2 -0.15 -0.06 -0.01 -0.04 3.22 2.96 1xcqG1 ARG 194 HD3 -0.38 -0.02 0.10 -0.04 3.22 2.88 1xcqG1 HIS 195 H -0.07 0.87 0.26 -0.55 8.41 8.92 1xcqG1 HIS 195 HA -0.06 -0.01 0.55 -0.75 4.63 4.36 1xcqG1 HIS 195 HB2 0.18 0.23 -0.18 -0.04 3.26 3.46 1xcqG1 HIS 195 HB3 -0.20 -0.48 0.15 -0.04 3.20 2.63 1xcqG1 HIS 195 HD2 0.14 0.11 -0.10 -0.04 6.97 7.08 1xcqG1 HIS 195 HE1 0.00 -0.07 0.01 -0.04 7.75 7.65 1xcqG1 ASN 196 H -0.15 0.11 0.10 -0.55 8.53 8.04 1xcqG1 ASN 196 HA -0.11 0.06 0.77 -0.75 4.76 4.73 1xcqG1 ASN 196 HB2 -0.07 0.16 -0.17 -0.04 2.88 2.76 1xcqG1 ASN 196 HB3 -0.10 -0.07 0.11 -0.04 2.79 2.69 1xcqG1 ASN 196 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1xcqG1 ASN 196 HD22 -0.05 0.07 -0.00 -0.04 7.74 7.72 1xcqG1 SER 197 H -0.22 0.09 0.24 -0.55 8.46 8.02 1xcqG1 SER 197 HA -0.24 0.31 0.73 -0.75 4.49 4.54 1xcqG1 SER 197 HB2 -0.16 -0.18 0.17 -0.04 3.95 3.74 1xcqG1 SER 197 HB3 -0.11 0.06 0.02 -0.04 3.93 3.86 1xcqG1 TYR 198 H -0.11 0.46 0.43 -0.55 8.29 8.52 1xcqG1 TYR 198 HA 0.05 0.18 0.82 -0.75 4.56 4.86 1xcqG1 TYR 198 HB2 -0.07 0.02 0.06 -0.04 3.06 3.04 1xcqG1 TYR 198 HB3 0.23 0.00 0.01 -0.04 2.98 3.18 1xcqG1 TYR 198 HD2 -0.23 0.01 -0.01 -0.04 7.15 6.88 1xcqG1 TYR 198 HE2 0.12 -0.02 -0.11 -0.04 6.85 6.79 1xcqG1 THR 199 H 0.17 0.47 0.26 -0.55 8.28 8.63 1xcqG1 THR 199 HA 0.03 0.91 1.25 -0.75 4.39 5.83 1xcqG1 THR 199 HB -0.03 -0.25 0.05 -0.04 4.32 4.05 1xcqG1 THR 199 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.86 1xcqG1 CYS 200 H -0.12 -0.00 -0.02 -0.55 8.50 7.80 1xcqG1 CYS 200 HA -0.52 0.14 0.64 -0.75 4.58 4.08 1xcqG1 CYS 200 HB2 -0.62 0.13 -0.29 -0.04 2.97 2.15 1xcqG1 CYS 200 HB3 -0.34 -0.17 0.18 -0.04 2.97 2.60 1xcqG1 GLU 201 H -0.11 0.25 0.16 -0.55 8.60 8.36 1xcqG1 GLU 201 HA -0.09 0.21 0.79 -0.75 4.29 4.44 1xcqG1 GLU 201 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 1xcqG1 GLU 201 HB3 -0.03 0.10 -0.15 -0.04 1.99 1.87 1xcqG1 GLU 201 HG2 -0.03 -0.00 -0.11 -0.04 2.34 2.15 1xcqG1 GLU 201 HG3 -0.02 -0.13 -0.04 -0.04 2.34 2.10 1xcqG1 ALA 202 H -0.12 0.56 0.53 -0.55 8.40 8.82 1xcqG1 ALA 202 HA -0.11 -0.04 0.60 -0.75 4.34 4.04 1xcqG1 ALA 202 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.28 1xcqG1 THR 203 H -0.04 0.27 0.27 -0.55 8.28 8.24 1xcqG1 THR 203 HA -0.00 0.11 0.68 -0.75 4.39 4.43 1xcqG1 THR 203 HB 0.02 0.30 0.20 -0.04 4.32 4.81 1xcqG1 THR 203 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1xcqG1 HIS 204 H 0.07 0.32 0.13 -0.55 8.41 8.39 1xcqG1 HIS 204 HA -0.02 0.12 0.59 -0.75 4.63 4.56 1xcqG1 HIS 204 HB2 -0.08 0.08 -0.51 -0.04 3.26 2.71 1xcqG1 HIS 204 HB3 -0.03 -0.08 -0.04 -0.04 3.20 3.01 1xcqG1 HIS 204 HD2 0.01 0.00 0.12 -0.04 6.97 7.06 1xcqG1 HIS 204 HE1 0.16 0.07 -0.14 -0.04 7.75 7.80 1xcqG1 LYS 205 H -1.24 0.13 0.16 -0.55 8.42 6.92 1xcqG1 LYS 205 HA -0.14 0.32 1.10 -0.75 4.32 4.84 1xcqG1 LYS 205 HB2 -0.31 0.01 0.03 -0.04 1.87 1.56 1xcqG1 LYS 205 HB3 -0.69 0.02 0.15 -0.04 1.79 1.23 1xcqG1 LYS 205 HG2 -0.11 0.03 -0.55 -0.04 1.46 0.79 1xcqG1 LYS 205 HG3 -0.10 -0.01 -0.04 -0.04 1.46 1.26 1xcqG1 LYS 205 HD2 -0.12 0.04 0.04 -0.04 1.69 1.61 1xcqG1 LYS 205 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1xcqG1 LYS 205 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 1xcqG1 LYS 205 HE3 -0.14 -0.01 0.03 -0.04 2.99 2.82 1xcqG1 THR 206 H -0.04 0.10 0.10 -0.55 8.28 7.89 1xcqG1 THR 206 HA 0.01 0.04 0.29 -0.75 4.39 3.97 1xcqG1 THR 206 HB 0.06 0.02 0.03 -0.04 4.32 4.38 1xcqG1 THR 206 HG23 0.17 -0.03 -0.10 -0.04 1.22 1.23 1xcqG1 SER 207 H 0.01 0.05 -1.13 -0.55 8.46 6.84 1xcqG1 SER 207 HA -0.00 0.03 0.46 -0.75 4.49 4.22 1xcqG1 SER 207 HB2 0.01 -0.02 -0.33 -0.04 3.95 3.57 1xcqG1 SER 207 HB3 0.00 -0.12 -0.08 -0.04 3.93 3.69 1xcqG1 THR 208 H -0.00 0.12 0.08 -0.55 8.28 7.94 1xcqG1 THR 208 HA -0.00 0.19 0.73 -0.75 4.39 4.56 1xcqG1 THR 208 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 1xcqG1 THR 208 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 1xcqG1 SER 209 H 0.00 0.03 -0.30 -0.55 8.46 7.65 1xcqG1 SER 209 HA -0.00 0.17 0.80 -0.75 4.49 4.71 1xcqG1 SER 209 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.84 1xcqG1 SER 209 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 1xcqG1 PRO 210 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 1xcqG1 PRO 210 HB2 -0.02 -0.07 -0.30 -0.04 2.28 1.84 1xcqG1 PRO 210 HB3 -0.02 0.46 -0.16 -0.04 2.02 2.26 1xcqG1 PRO 210 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1xcqG1 PRO 210 HG3 0.01 -0.08 0.06 -0.04 2.03 1.98 1xcqG1 PRO 210 HD2 -0.00 0.05 0.12 -0.04 3.68 3.80 1xcqG1 PRO 210 HD3 0.00 0.45 -0.78 -0.04 3.65 3.28 1xcqG1 ILE 211 H -0.04 0.33 0.28 -0.55 8.25 8.27 1xcqG1 ILE 211 HA -0.03 0.06 0.51 -0.75 4.18 3.96 1xcqG1 ILE 211 HB -0.03 0.02 0.09 -0.04 1.89 1.93 1xcqG1 ILE 211 HG12 -0.05 0.02 0.04 -0.04 1.49 1.46 1xcqG1 ILE 211 HG13 -0.07 -0.01 -0.18 -0.04 1.21 0.92 1xcqG1 ILE 211 HG23 -0.07 0.01 0.13 -0.04 0.93 0.96 1xcqG1 ILE 211 HD13 -0.04 -0.06 0.16 -0.04 0.88 0.90 1xcqG1 VAL 212 H -0.05 0.20 0.20 -0.55 8.24 8.04 1xcqG1 VAL 212 HA -0.10 0.37 0.97 -0.75 4.13 4.62 1xcqG1 VAL 212 HB -0.06 -0.16 -0.12 -0.04 2.12 1.74 1xcqG1 VAL 212 HG13 -0.05 0.02 -0.34 -0.04 0.97 0.56 1xcqG1 VAL 212 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1xcqG1 LYS 213 H -0.14 0.13 0.03 -0.55 8.42 7.88 1xcqG1 LYS 213 HA -0.09 0.17 0.76 -0.75 4.32 4.41 1xcqG1 LYS 213 HB2 -0.23 0.03 0.08 -0.04 1.87 1.71 1xcqG1 LYS 213 HB3 -0.21 0.01 0.05 -0.04 1.79 1.60 1xcqG1 LYS 213 HG2 -0.14 0.07 -0.20 -0.04 1.46 1.15 1xcqG1 LYS 213 HG3 -0.21 -0.11 -0.30 -0.04 1.46 0.80 1xcqG1 LYS 213 HD2 -0.17 0.06 0.04 -0.04 1.69 1.57 1xcqG1 LYS 213 HD3 -0.11 0.07 0.11 -0.04 1.68 1.70 1xcqG1 LYS 213 HE2 -0.13 0.12 0.12 -0.04 2.99 3.06 1xcqG1 LYS 213 HE3 -0.24 -0.11 0.09 -0.04 2.99 2.69 1xcqG1 SER 214 H -0.02 0.17 0.01 -0.55 8.46 8.07 1xcqG1 SER 214 HA 0.05 0.30 0.96 -0.75 4.49 5.04 1xcqG1 SER 214 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 1xcqG1 SER 214 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.83 1xcqG1 PHE 215 H 0.09 0.06 0.25 -0.55 8.34 8.19 1xcqG1 PHE 215 HA 0.04 0.06 0.61 -0.75 4.62 4.57 1xcqG1 PHE 215 HB2 0.03 0.10 -0.20 -0.04 3.15 3.04 1xcqG1 PHE 215 HB3 0.10 0.12 -0.18 -0.04 3.06 3.05 1xcqG1 PHE 215 HD2 0.13 -0.03 -0.13 -0.04 7.28 7.20 1xcqG1 PHE 215 HE2 0.08 0.05 -0.17 -0.04 7.38 7.30 1xcqG1 PHE 215 HZ 0.24 0.04 -0.12 -0.04 7.32 7.43 1xcqG1 ASN 216 H 0.09 0.18 0.04 -0.55 8.53 8.29 1xcqG1 ASN 216 HA -0.28 0.70 1.14 -0.75 4.76 5.57 1xcqG1 ASN 216 HB2 -0.01 0.00 0.10 -0.04 2.88 2.93 1xcqG1 ASN 216 HB3 -0.06 -0.10 -0.05 -0.04 2.79 2.53 1xcqG1 ASN 216 HD21 -0.03 0.02 -0.13 -0.04 7.03 6.84 1xcqG1 ASN 216 HD22 0.00 0.03 -0.11 -0.04 7.74 7.62 1xcqG1 ARG 217 H -0.21 0.52 0.28 -0.55 8.46 8.50 1xcqG1 ARG 217 HA 0.01 0.04 0.28 -0.75 4.34 3.92 1xcqG1 ARG 217 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.84 1xcqG1 ARG 217 HB3 -0.05 -0.04 0.21 -0.04 1.80 1.87 1xcqG1 ARG 217 HG2 -0.30 -0.06 -0.03 -0.04 1.67 1.23 1xcqG1 ARG 217 HG3 -0.18 0.25 0.04 -0.04 1.67 1.75 1xcqG1 ARG 217 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.02 1xcqG1 ARG 217 HD3 -0.05 -0.04 -0.14 -0.04 3.22 2.95 1xcqG1 ASN 218 H -0.02 -0.11 -0.38 -0.55 8.53 7.47 1xcqG1 ASN 218 HA 0.03 0.22 0.63 -0.75 4.76 4.89 1xcqG1 ASN 218 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.79 1xcqG1 ASN 218 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 1xcqG1 ASN 218 HD21 -0.03 0.06 0.04 -0.04 7.03 7.05 1xcqG1 ASN 218 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1xcqG1 GLU 219 H 0.01 0.01 -0.00 -0.55 8.60 8.07 1xcqG1 GLU 219 HA 0.02 0.00 0.20 -0.75 4.29 3.76 1xcqG1 GLU 219 HB2 0.09 0.27 -0.74 -0.04 2.09 1.68 1xcqG1 GLU 219 HB3 0.08 0.08 0.04 -0.04 1.99 2.15 1xcqG1 GLU 219 HG2 0.03 -0.09 0.02 -0.04 2.34 2.26 1xcqG1 GLU 219 HG3 0.09 -0.04 -0.00 -0.04 2.34 2.34