============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 21 0.900 55.868 35.106 46.127 -99.200 -91.000 TYR 31 0.840 73.384 29.147 40.222 -99.200 -91.000 PHE 52 1.000 76.644 11.562 40.765 -99.200 -91.000 HIS 78 0.900 81.502 1.913 36.937 -99.200 -91.000 PHE 79 1.000 77.005 11.442 35.038 -99.200 -91.000 PHE 85 1.000 62.463 13.731 32.083 -99.200 -91.000 TYR 89 0.840 66.162 22.630 42.106 -99.200 -91.000 TYR 93 0.840 66.873 33.514 46.190 -99.200 -91.000 PHE 102 1.000 57.014 26.134 42.513 -99.200 -91.000 TYR 103 0.840 61.541 18.792 43.847 -99.200 -91.000 TYR 104 0.840 58.342 21.588 35.980 -99.200 -91.000 PHE 118 1.000 78.789 0.682 41.706 -99.200 -91.000 TYR 122 0.840 83.695 3.721 40.434 -99.200 -91.000 PHE 128 1.000 84.356 7.313 55.253 -99.200 -91.000 HIS 130 0.900 76.698 11.191 51.515 -99.200 -91.000 PHE 145 1.000 72.253 2.365 42.952 -99.200 -91.000 TRP 148 1.040 73.646 -4.299 44.409 -99.200 -91.000 TRP6 148 1.020 74.852 -2.801 43.035 -99.200 -91.000 TYR 166 0.840 59.974 13.203 54.801 -99.200 -91.000 TRP 171 1.040 60.504 9.111 51.120 -99.200 -91.000 TRP6 171 1.020 61.626 7.052 51.262 -99.200 -91.000 PHE 179 1.000 66.103 3.430 52.411 -99.200 -91.000 PHE 191 1.000 77.281 13.540 57.383 -99.200 -91.000 PHE 201 1.000 62.973 7.921 64.510 -99.200 -91.000 TRP 226 1.040 75.219 19.058 70.421 -99.200 -91.000 TRP6 226 1.020 73.263 18.661 71.710 -99.200 -91.000 PHE 228 1.000 74.935 12.733 69.644 -99.200 -91.000 PHE 239 1.000 81.052 28.978 61.842 -99.200 -91.000 PHE 253 1.000 77.769 19.918 59.155 -99.200 -91.000 TYR 257 0.840 81.869 14.843 60.927 -99.200 -91.000 TRP 263 1.040 92.111 14.880 53.772 -99.200 -91.000 TRP6 263 1.020 91.182 17.032 53.485 -99.200 -91.000 HIS 288 0.900 77.960 22.541 42.743 -99.200 -91.000 TYR 293 0.840 87.419 25.832 43.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v1sA1 MET 1 HA 0.05 -0.11 0.19 -0.75 4.52 3.89 1v1sA1 MET 1 HB2 0.03 -0.07 0.04 -0.04 2.15 2.11 1v1sA1 MET 1 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.99 1v1sA1 MET 1 HG2 0.02 0.22 -0.38 -0.04 2.63 2.44 1v1sA1 MET 1 HG3 0.03 -0.03 0.00 -0.04 2.56 2.52 1v1sA1 MET 1 HE3 0.03 0.03 -0.00 -0.04 2.10 2.11 1v1sA1 LEU 2 H 0.02 0.07 0.03 -0.55 8.37 7.95 1v1sA1 LEU 2 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1v1sA1 LEU 2 HB2 -0.10 0.07 -0.01 -0.04 1.64 1.57 1v1sA1 LEU 2 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 1v1sA1 LEU 2 HG 0.06 -0.01 -0.03 -0.04 1.64 1.61 1v1sA1 LEU 2 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1v1sA1 LEU 2 HD23 0.04 -0.01 -0.31 -0.04 0.89 0.57 1v1sA1 GLU 3 H -0.00 0.55 0.43 -0.55 8.60 9.03 1v1sA1 GLU 3 HA 0.02 0.16 0.86 -0.75 4.29 4.58 1v1sA1 GLU 3 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.21 1v1sA1 GLU 3 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1v1sA1 GLU 3 HG2 0.05 0.07 0.06 -0.04 2.34 2.47 1v1sA1 GLU 3 HG3 0.03 0.10 0.18 -0.04 2.34 2.61 1v1sA1 VAL 4 H -0.02 0.49 0.37 -0.55 8.24 8.53 1v1sA1 VAL 4 HA 0.04 0.29 1.11 -0.75 4.13 4.82 1v1sA1 VAL 4 HB -0.05 -0.07 -0.07 -0.04 2.12 1.89 1v1sA1 VAL 4 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 1v1sA1 VAL 4 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 1v1sA1 VAL 5 H 0.01 0.68 0.37 -0.55 8.24 8.75 1v1sA1 VAL 5 HA -0.07 0.15 1.09 -0.75 4.13 4.56 1v1sA1 VAL 5 HB -0.16 0.05 0.07 -0.04 2.12 2.04 1v1sA1 VAL 5 HG13 -0.26 -0.02 -0.21 -0.04 0.97 0.44 1v1sA1 VAL 5 HG23 -0.41 -0.01 -0.27 -0.04 0.95 0.22 1v1sA1 THR 6 H 0.06 0.69 0.39 -0.55 8.28 8.87 1v1sA1 THR 6 HA 0.10 0.29 1.11 -0.75 4.39 5.14 1v1sA1 THR 6 HB 0.15 -0.03 -0.10 -0.04 4.32 4.29 1v1sA1 THR 6 HG23 0.38 0.03 -0.21 -0.04 1.22 1.38 1v1sA1 ALA 7 H 0.11 0.41 0.31 -0.55 8.40 8.69 1v1sA1 ALA 7 HA -0.43 0.14 0.87 -0.75 4.34 4.16 1v1sA1 ALA 7 HB3 0.09 0.03 -0.07 -0.04 1.41 1.42 1v1sA1 GLY 8 H -0.24 0.65 0.34 -0.55 8.43 8.63 1v1sA1 GLY 8 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 1v1sA1 GLY 8 HA3 0.18 -0.12 0.45 -0.51 4.01 4.01 1v1sA1 GLU 9 H 0.09 0.05 0.14 -0.55 8.60 8.34 1v1sA1 GLU 9 HA 0.13 0.31 1.02 -0.75 4.29 4.99 1v1sA1 GLU 9 HB2 -0.01 0.14 -0.05 -0.04 2.09 2.13 1v1sA1 GLU 9 HB3 0.02 -0.13 0.08 -0.04 1.99 1.92 1v1sA1 GLU 9 HG2 0.06 0.22 -0.35 -0.04 2.34 2.22 1v1sA1 GLU 9 HG3 0.00 -0.07 -0.04 -0.04 2.34 2.19 1v1sA1 PRO 10 HA 0.07 0.13 0.66 -0.51 4.44 4.78 1v1sA1 PRO 10 HB2 0.15 -0.03 -0.01 -0.04 2.28 2.34 1v1sA1 PRO 10 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 1v1sA1 PRO 10 HG2 0.53 0.06 -0.07 -0.04 2.03 2.51 1v1sA1 PRO 10 HG3 0.44 0.04 -0.10 -0.04 2.03 2.37 1v1sA1 PRO 10 HD2 0.18 0.12 0.34 -0.04 3.68 4.28 1v1sA1 PRO 10 HD3 0.30 0.28 0.42 -0.04 3.65 4.61 1v1sA1 LEU 11 H 0.10 0.55 0.22 -0.55 8.37 8.70 1v1sA1 LEU 11 HA 0.14 0.35 0.73 -0.75 4.35 4.82 1v1sA1 LEU 11 HB2 0.21 -0.12 -0.23 -0.04 1.64 1.46 1v1sA1 LEU 11 HB3 0.33 -0.01 -0.23 -0.04 1.64 1.69 1v1sA1 LEU 11 HG 0.11 0.05 -0.63 -0.04 1.64 1.13 1v1sA1 LEU 11 HD13 0.15 -0.02 -0.19 -0.04 0.93 0.82 1v1sA1 LEU 11 HD23 0.14 0.05 -0.12 -0.04 0.89 0.93 1v1sA1 VAL 12 H 0.16 0.38 0.33 -0.55 8.24 8.56 1v1sA1 VAL 12 HA 0.08 0.18 1.10 -0.75 4.13 4.73 1v1sA1 VAL 12 HB 0.06 -0.05 0.22 -0.04 2.12 2.31 1v1sA1 VAL 12 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1v1sA1 VAL 12 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.90 1v1sA1 ALA 13 H 0.03 0.70 0.33 -0.55 8.40 8.91 1v1sA1 ALA 13 HA -0.94 0.20 0.85 -0.75 4.34 3.69 1v1sA1 ALA 13 HB3 -0.10 -0.04 -0.04 -0.04 1.41 1.19 1v1sA1 LEU 14 H -0.46 0.50 0.45 -0.55 8.37 8.31 1v1sA1 LEU 14 HA -0.12 0.35 0.97 -0.75 4.35 4.79 1v1sA1 LEU 14 HB2 -0.12 -0.07 0.21 -0.04 1.64 1.62 1v1sA1 LEU 14 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 1v1sA1 LEU 14 HG -0.12 0.03 -0.18 -0.04 1.64 1.33 1v1sA1 LEU 14 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.69 1v1sA1 LEU 14 HD23 -0.10 0.07 -0.16 -0.04 0.89 0.67 1v1sA1 VAL 15 H -0.05 0.66 0.29 -0.55 8.24 8.59 1v1sA1 VAL 15 HA -0.07 0.22 1.04 -0.75 4.13 4.57 1v1sA1 VAL 15 HB 0.22 -0.02 -0.04 -0.04 2.12 2.24 1v1sA1 VAL 15 HG13 0.06 0.09 -0.10 -0.04 0.97 0.97 1v1sA1 VAL 15 HG23 0.03 -0.06 -0.36 -0.04 0.95 0.52 1v1sA1 PRO 16 HA -0.07 0.19 0.68 -0.51 4.44 4.73 1v1sA1 PRO 16 HB2 -0.14 0.14 0.09 -0.04 2.28 2.32 1v1sA1 PRO 16 HB3 -0.12 -0.01 0.14 -0.04 2.02 2.00 1v1sA1 PRO 16 HG2 -0.68 0.01 0.04 -0.04 2.03 1.36 1v1sA1 PRO 16 HG3 -0.34 0.02 0.14 -0.04 2.03 1.81 1v1sA1 PRO 16 HD2 -0.23 0.00 0.17 -0.04 3.68 3.58 1v1sA1 PRO 16 HD3 -0.13 0.23 0.26 -0.04 3.65 3.96 1v1sA1 GLN 17 H -0.01 0.19 0.24 -0.55 8.47 8.34 1v1sA1 GLN 17 HA 0.10 0.11 0.47 -0.75 4.36 4.28 1v1sA1 GLN 17 HB2 0.03 0.00 0.05 -0.04 2.15 2.19 1v1sA1 GLN 17 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1v1sA1 GLN 17 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1v1sA1 GLN 17 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 1v1sA1 GLN 17 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 1v1sA1 GLN 17 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 1v1sA1 GLU 18 H 0.01 0.16 -0.32 -0.55 8.60 7.90 1v1sA1 GLU 18 HA 0.26 0.15 0.57 -0.75 4.29 4.52 1v1sA1 GLU 18 HB2 0.09 0.03 0.10 -0.04 2.09 2.26 1v1sA1 GLU 18 HB3 0.07 0.07 -0.23 -0.04 1.99 1.87 1v1sA1 GLU 18 HG2 0.03 0.19 -0.21 -0.04 2.34 2.31 1v1sA1 GLU 18 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.24 1v1sA1 PRO 19 HA 0.30 0.23 0.50 -0.51 4.44 4.96 1v1sA1 PRO 19 HB2 0.10 -0.06 0.01 -0.04 2.28 2.29 1v1sA1 PRO 19 HB3 0.16 0.03 -0.09 -0.04 2.02 2.07 1v1sA1 PRO 19 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 1v1sA1 PRO 19 HG3 0.18 0.08 0.04 -0.04 2.03 2.29 1v1sA1 PRO 19 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 1v1sA1 PRO 19 HD3 0.24 0.16 0.18 -0.04 3.65 4.19 1v1sA1 GLY 20 H -0.00 0.38 0.19 -0.55 8.43 8.45 1v1sA1 GLY 20 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 1v1sA1 GLY 20 HA3 0.02 0.26 0.84 -0.51 4.01 4.63 1v1sA1 HIS 21 H 0.20 0.14 0.13 -0.55 8.41 8.34 1v1sA1 HIS 21 HA 0.02 0.10 0.61 -0.75 4.63 4.61 1v1sA1 HIS 21 HB2 0.01 0.04 0.16 -0.04 3.26 3.43 1v1sA1 HIS 21 HB3 0.01 -0.09 0.02 -0.04 3.20 3.09 1v1sA1 HIS 21 HD2 0.06 0.00 0.02 -0.04 6.97 7.00 1v1sA1 HIS 21 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75 1v1sA1 LEU 22 H 0.03 0.17 0.19 -0.55 8.37 8.22 1v1sA1 LEU 22 HA -0.03 0.10 0.36 -0.75 4.35 4.02 1v1sA1 LEU 22 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1v1sA1 LEU 22 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.58 1v1sA1 LEU 22 HG -0.09 0.03 -0.18 -0.04 1.64 1.36 1v1sA1 LEU 22 HD13 -0.05 0.02 0.05 -0.04 0.93 0.90 1v1sA1 LEU 22 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.72 1v1sA1 ARG 23 H 0.06 -0.01 -0.31 -0.55 8.46 7.65 1v1sA1 ARG 23 HA -0.03 0.07 0.27 -0.75 4.34 3.90 1v1sA1 ARG 23 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 1v1sA1 ARG 23 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 1v1sA1 ARG 23 HG2 0.05 -0.14 -0.09 -0.04 1.67 1.45 1v1sA1 ARG 23 HG3 0.00 0.10 -0.39 -0.04 1.67 1.34 1v1sA1 ARG 23 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.10 1v1sA1 ARG 23 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.15 1v1sA1 GLY 24 H 0.04 0.42 -0.43 -0.55 8.43 7.92 1v1sA1 GLY 24 HA2 -0.00 0.09 0.58 -0.51 4.01 4.18 1v1sA1 GLY 24 HA3 0.02 -0.09 0.27 -0.51 4.01 3.70 1v1sA1 LYS 25 H -0.01 0.26 -0.09 -0.55 8.42 8.02 1v1sA1 LYS 25 HA -0.02 0.03 0.43 -0.75 4.32 4.00 1v1sA1 LYS 25 HB2 -0.04 0.08 0.02 -0.04 1.87 1.88 1v1sA1 LYS 25 HB3 -0.04 -0.13 0.14 -0.04 1.79 1.72 1v1sA1 LYS 25 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.38 1v1sA1 LYS 25 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.31 1v1sA1 LYS 25 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.56 1v1sA1 LYS 25 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.52 1v1sA1 LYS 25 HE2 -0.01 -0.10 -0.34 -0.04 2.99 2.50 1v1sA1 LYS 25 HE3 -0.07 0.16 -0.24 -0.04 2.99 2.81 1v1sA1 ARG 26 H -0.03 -0.04 0.22 -0.55 8.46 8.07 1v1sA1 ARG 26 HA -0.03 0.16 0.53 -0.75 4.34 4.25 1v1sA1 ARG 26 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1v1sA1 ARG 26 HB3 -0.02 -0.04 0.17 -0.04 1.80 1.86 1v1sA1 ARG 26 HG2 -0.02 0.16 0.08 -0.04 1.67 1.84 1v1sA1 ARG 26 HG3 -0.02 0.13 -0.43 -0.04 1.67 1.32 1v1sA1 ARG 26 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.14 1v1sA1 ARG 26 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1v1sA1 LEU 27 H -0.03 0.03 0.15 -0.55 8.37 7.97 1v1sA1 LEU 27 HA -0.04 0.16 0.75 -0.75 4.35 4.46 1v1sA1 LEU 27 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 1v1sA1 LEU 27 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 1v1sA1 LEU 27 HG -0.03 0.16 -0.05 -0.04 1.64 1.69 1v1sA1 LEU 27 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 1v1sA1 LEU 27 HD23 -0.04 -0.01 0.11 -0.04 0.89 0.92 1v1sA1 LEU 28 H -0.06 0.24 0.10 -0.55 8.37 8.11 1v1sA1 LEU 28 HA -0.06 0.23 0.92 -0.75 4.35 4.69 1v1sA1 LEU 28 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1v1sA1 LEU 28 HB3 -0.08 0.00 -0.11 -0.04 1.64 1.41 1v1sA1 LEU 28 HG -0.06 -0.06 -0.37 -0.04 1.64 1.11 1v1sA1 LEU 28 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 1v1sA1 LEU 28 HD23 -0.07 0.03 -0.28 -0.04 0.89 0.54 1v1sA1 GLU 29 H -0.06 0.94 0.34 -0.55 8.60 9.27 1v1sA1 GLU 29 HA -0.18 0.10 0.72 -0.75 4.29 4.19 1v1sA1 GLU 29 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 1v1sA1 GLU 29 HB3 -0.55 0.01 -0.06 -0.04 1.99 1.35 1v1sA1 GLU 29 HG2 -0.11 0.01 -0.00 -0.04 2.34 2.19 1v1sA1 GLU 29 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.12 1v1sA1 VAL 30 H -0.34 0.19 0.19 -0.55 8.24 7.73 1v1sA1 VAL 30 HA -0.19 0.32 1.05 -0.75 4.13 4.56 1v1sA1 VAL 30 HB -0.16 -0.01 0.13 -0.04 2.12 2.04 1v1sA1 VAL 30 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1v1sA1 VAL 30 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.75 1v1sA1 TYR 31 H -0.05 0.74 0.37 -0.55 8.29 8.81 1v1sA1 TYR 31 HA -0.03 0.21 0.91 -0.75 4.56 4.89 1v1sA1 TYR 31 HB2 -0.05 -0.06 -0.01 -0.04 3.06 2.90 1v1sA1 TYR 31 HB3 -0.07 -0.04 0.06 -0.04 2.98 2.89 1v1sA1 TYR 31 HD2 -0.06 0.00 -0.09 -0.04 7.15 6.95 1v1sA1 TYR 31 HE2 -0.02 0.06 -0.13 -0.04 6.85 6.72 1v1sA1 VAL 32 H 0.16 0.22 0.19 -0.55 8.24 8.26 1v1sA1 VAL 32 HA 0.11 0.15 0.93 -0.75 4.13 4.56 1v1sA1 VAL 32 HB 0.21 0.01 0.13 -0.04 2.12 2.42 1v1sA1 VAL 32 HG13 0.04 0.01 -0.08 -0.04 0.97 0.91 1v1sA1 VAL 32 HG23 0.06 0.02 -0.09 -0.04 0.95 0.89 1v1sA1 GLY 33 H 0.14 0.78 0.38 -0.55 8.43 9.19 1v1sA1 GLY 33 HA2 0.19 0.18 0.74 -0.51 4.01 4.62 1v1sA1 GLY 33 HA3 0.20 -0.05 0.26 -0.51 4.01 3.91 1v1sA1 GLY 34 H 0.09 0.13 -0.03 -0.55 8.43 8.08 1v1sA1 GLY 34 HA2 0.06 0.02 0.38 -0.51 4.01 3.96 1v1sA1 GLY 34 HA3 0.05 0.30 0.94 -0.51 4.01 4.79 1v1sA1 ALA 35 H 0.03 0.18 0.09 -0.55 8.40 8.16 1v1sA1 ALA 35 HA 0.02 0.06 0.30 -0.75 4.34 3.97 1v1sA1 ALA 35 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 1v1sA1 GLU 36 H 0.11 0.09 -0.15 -0.55 8.60 8.10 1v1sA1 GLU 36 HA 0.18 0.07 0.17 -0.75 4.29 3.95 1v1sA1 GLU 36 HB2 0.36 -0.05 -0.25 -0.04 2.09 2.11 1v1sA1 GLU 36 HB3 0.37 0.06 -0.23 -0.04 1.99 2.15 1v1sA1 GLU 36 HG2 0.16 0.59 0.07 -0.04 2.34 3.12 1v1sA1 GLU 36 HG3 0.16 -0.07 -0.03 -0.04 2.34 2.37 1v1sA1 VAL 37 H -0.04 0.11 -0.55 -0.55 8.24 7.22 1v1sA1 VAL 37 HA -0.50 0.05 0.25 -0.75 4.13 3.17 1v1sA1 VAL 37 HB -0.16 0.04 -0.24 -0.04 2.12 1.72 1v1sA1 VAL 37 HG13 -0.40 0.00 -0.25 -0.04 0.97 0.28 1v1sA1 VAL 37 HG23 -0.48 -0.03 -0.17 -0.04 0.95 0.23 1v1sA1 ASN 38 H -0.09 0.57 -0.19 -0.55 8.53 8.27 1v1sA1 ASN 38 HA -0.27 0.02 0.22 -0.75 4.76 3.97 1v1sA1 ASN 38 HB2 -0.03 0.04 -0.00 -0.04 2.88 2.85 1v1sA1 ASN 38 HB3 0.01 0.08 -0.09 -0.04 2.79 2.75 1v1sA1 ASN 38 HD21 0.06 -0.25 -0.16 -0.04 7.03 6.64 1v1sA1 ASN 38 HD22 0.02 -0.04 -0.20 -0.04 7.74 7.48 1v1sA1 VAL 39 H -0.08 0.48 -0.49 -0.55 8.24 7.60 1v1sA1 VAL 39 HA -0.14 0.02 0.23 -0.75 4.13 3.49 1v1sA1 VAL 39 HB -0.05 0.13 -0.03 -0.04 2.12 2.13 1v1sA1 VAL 39 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 1v1sA1 VAL 39 HG23 -0.12 0.05 -0.16 -0.04 0.95 0.68 1v1sA1 ALA 40 H -0.10 0.57 -0.05 -0.55 8.40 8.28 1v1sA1 ALA 40 HA -0.07 0.01 0.29 -0.75 4.34 3.82 1v1sA1 ALA 40 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.25 1v1sA1 VAL 41 H -0.24 0.54 -0.30 -0.55 8.24 7.69 1v1sA1 VAL 41 HA -0.15 0.05 0.22 -0.75 4.13 3.50 1v1sA1 VAL 41 HB -0.30 0.07 0.03 -0.04 2.12 1.88 1v1sA1 VAL 41 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.72 1v1sA1 VAL 41 HG23 -0.61 0.12 -0.09 -0.04 0.95 0.33 1v1sA1 ALA 42 H -0.15 0.47 -0.12 -0.55 8.40 8.05 1v1sA1 ALA 42 HA -0.13 0.06 0.29 -0.75 4.34 3.80 1v1sA1 ALA 42 HB3 -0.12 0.00 0.03 -0.04 1.41 1.28 1v1sA1 LEU 43 H -0.14 0.51 -0.26 -0.55 8.37 7.93 1v1sA1 LEU 43 HA -0.16 -0.02 0.34 -0.75 4.35 3.76 1v1sA1 LEU 43 HB2 -0.11 0.14 0.07 -0.04 1.64 1.70 1v1sA1 LEU 43 HB3 -0.14 -0.05 -0.10 -0.04 1.64 1.31 1v1sA1 LEU 43 HG -0.17 0.20 -0.01 -0.04 1.64 1.62 1v1sA1 LEU 43 HD13 -0.16 -0.03 -0.17 -0.04 0.93 0.53 1v1sA1 LEU 43 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.48 1v1sA1 ALA 44 H -0.08 0.73 -0.06 -0.55 8.40 8.44 1v1sA1 ALA 44 HA -0.01 0.15 0.35 -0.75 4.34 4.07 1v1sA1 ALA 44 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 1v1sA1 ARG 45 H -0.09 0.76 -0.19 -0.55 8.46 8.39 1v1sA1 ARG 45 HA 0.04 -0.01 0.43 -0.75 4.34 4.05 1v1sA1 ARG 45 HB2 -0.23 0.16 0.09 -0.04 1.90 1.87 1v1sA1 ARG 45 HB3 -0.52 -0.01 0.04 -0.04 1.80 1.26 1v1sA1 ARG 45 HG2 -0.32 -0.09 -0.01 -0.04 1.67 1.22 1v1sA1 ARG 45 HG3 -0.16 0.03 -0.06 -0.04 1.67 1.44 1v1sA1 ARG 45 HD2 -0.30 -0.09 -0.16 -0.04 3.22 2.62 1v1sA1 ARG 45 HD3 -1.12 0.17 -0.23 -0.04 3.22 2.00 1v1sA1 LEU 46 H -0.02 0.61 -0.31 -0.55 8.37 8.10 1v1sA1 LEU 46 HA 0.12 -0.10 0.80 -0.75 4.35 4.42 1v1sA1 LEU 46 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1v1sA1 LEU 46 HB3 0.29 -0.08 0.13 -0.04 1.64 1.94 1v1sA1 LEU 46 HG -0.06 0.35 -0.02 -0.04 1.64 1.87 1v1sA1 LEU 46 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1v1sA1 LEU 46 HD23 0.04 -0.03 -0.46 -0.04 0.89 0.40 1v1sA1 GLY 47 H 0.08 0.58 -0.24 -0.55 8.43 8.30 1v1sA1 GLY 47 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 1v1sA1 GLY 47 HA3 0.18 0.07 0.71 -0.51 4.01 4.46 1v1sA1 VAL 48 H 0.05 0.28 -0.20 -0.55 8.24 7.82 1v1sA1 VAL 48 HA 0.06 0.09 0.51 -0.75 4.13 4.04 1v1sA1 VAL 48 HB -0.10 -0.09 -0.17 -0.04 2.12 1.72 1v1sA1 VAL 48 HG13 -0.12 0.00 -0.24 -0.04 0.97 0.57 1v1sA1 VAL 48 HG23 -0.29 0.01 -0.10 -0.04 0.95 0.53 1v1sA1 LYS 49 H 0.03 0.18 0.20 -0.55 8.42 8.28 1v1sA1 LYS 49 HA 0.03 0.15 0.58 -0.75 4.32 4.32 1v1sA1 LYS 49 HB2 0.03 -0.06 0.35 -0.04 1.87 2.15 1v1sA1 LYS 49 HB3 0.03 -0.04 0.02 -0.04 1.79 1.75 1v1sA1 LYS 49 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1v1sA1 LYS 49 HG3 0.05 0.03 0.09 -0.04 1.46 1.60 1v1sA1 LYS 49 HD2 0.05 -0.02 0.11 -0.04 1.69 1.78 1v1sA1 LYS 49 HD3 0.04 0.22 -0.06 -0.04 1.68 1.84 1v1sA1 LYS 49 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 1v1sA1 LYS 49 HE3 0.04 0.05 0.03 -0.04 2.99 3.07 1v1sA1 VAL 50 H 0.01 0.36 0.29 -0.55 8.24 8.35 1v1sA1 VAL 50 HA -0.02 0.37 1.14 -0.75 4.13 4.87 1v1sA1 VAL 50 HB -0.04 -0.04 -0.23 -0.04 2.12 1.76 1v1sA1 VAL 50 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.92 1v1sA1 VAL 50 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 1v1sA1 GLY 51 H -0.02 0.56 0.45 -0.55 8.43 8.88 1v1sA1 GLY 51 HA2 0.12 0.07 1.14 -0.51 4.01 4.83 1v1sA1 GLY 51 HA3 0.11 0.01 0.38 -0.51 4.01 4.00 1v1sA1 PHE 52 H 0.23 0.59 0.24 -0.55 8.34 8.84 1v1sA1 PHE 52 HA 0.04 0.30 1.08 -0.75 4.62 5.28 1v1sA1 PHE 52 HB2 -0.05 -0.04 -0.15 -0.04 3.15 2.87 1v1sA1 PHE 52 HB3 -0.09 0.01 -0.08 -0.04 3.06 2.86 1v1sA1 PHE 52 HD2 -0.09 0.01 -0.32 -0.04 7.28 6.84 1v1sA1 PHE 52 HE2 0.18 -0.12 -0.34 -0.04 7.38 7.06 1v1sA1 PHE 52 HZ 0.08 -0.03 -0.39 -0.04 7.32 6.94 1v1sA1 VAL 53 H -0.78 0.40 0.33 -0.55 8.24 7.64 1v1sA1 VAL 53 HA 0.01 0.30 0.90 -0.75 4.13 4.59 1v1sA1 VAL 53 HB -0.10 -0.08 0.08 -0.04 2.12 1.97 1v1sA1 VAL 53 HG13 0.15 0.06 -0.08 -0.04 0.97 1.05 1v1sA1 VAL 53 HG23 -0.07 -0.00 -0.28 -0.04 0.95 0.56 1v1sA1 GLY 54 H 0.05 0.52 0.37 -0.55 8.43 8.82 1v1sA1 GLY 54 HA2 -0.12 0.01 0.46 -0.51 4.01 3.85 1v1sA1 GLY 54 HA3 0.04 0.13 0.58 -0.51 4.01 4.25 1v1sA1 ARG 55 H -0.03 0.21 0.32 -0.55 8.46 8.41 1v1sA1 ARG 55 HA -0.40 0.38 1.06 -0.75 4.34 4.63 1v1sA1 ARG 55 HB2 -0.12 -0.00 -0.02 -0.04 1.90 1.72 1v1sA1 ARG 55 HB3 -0.14 0.02 -0.01 -0.04 1.80 1.63 1v1sA1 ARG 55 HG2 -0.12 -0.10 -0.16 -0.04 1.67 1.25 1v1sA1 ARG 55 HG3 -0.11 -0.00 -0.04 -0.04 1.67 1.48 1v1sA1 ARG 55 HD2 -0.12 -0.02 -0.08 -0.04 3.22 2.96 1v1sA1 ARG 55 HD3 -0.26 0.25 0.19 -0.04 3.22 3.35 1v1sA1 VAL 56 H -0.21 0.54 0.34 -0.55 8.24 8.37 1v1sA1 VAL 56 HA -0.03 0.02 0.74 -0.75 4.13 4.10 1v1sA1 VAL 56 HB 0.07 -0.15 0.13 -0.04 2.12 2.14 1v1sA1 VAL 56 HG13 0.25 0.01 -0.26 -0.04 0.97 0.94 1v1sA1 VAL 56 HG23 0.00 0.09 -0.17 -0.04 0.95 0.83 1v1sA1 GLY 57 H -0.02 -0.03 -0.12 -0.55 8.43 7.72 1v1sA1 GLY 57 HA2 -0.03 0.44 0.21 -0.51 4.01 4.12 1v1sA1 GLY 57 HA3 0.02 -0.11 -0.04 -0.51 4.01 3.37 1v1sA1 GLU 58 H 0.02 0.33 0.11 -0.55 8.60 8.51 1v1sA1 GLU 58 HA 0.01 0.14 0.63 -0.75 4.29 4.32 1v1sA1 GLU 58 HB2 0.01 -0.04 0.12 -0.04 2.09 2.15 1v1sA1 GLU 58 HB3 0.01 0.00 0.18 -0.04 1.99 2.15 1v1sA1 GLU 58 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 1v1sA1 GLU 58 HG3 -0.01 0.02 -0.53 -0.04 2.34 1.77 1v1sA1 ASP 59 H 0.04 0.17 -0.65 -0.55 8.40 7.42 1v1sA1 ASP 59 HA 0.03 0.33 0.91 -0.75 4.63 5.15 1v1sA1 ASP 59 HB2 0.05 -0.07 0.17 -0.04 2.71 2.83 1v1sA1 ASP 59 HB3 0.07 0.17 0.05 -0.04 2.70 2.94 1v1sA1 GLU 60 H 0.03 0.24 0.16 -0.55 8.60 8.48 1v1sA1 GLU 60 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1v1sA1 GLU 60 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1v1sA1 GLU 60 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 1v1sA1 GLU 60 HG2 0.01 -0.05 0.12 -0.04 2.34 2.38 1v1sA1 GLU 60 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 1v1sA1 LEU 61 H 0.04 0.05 -0.21 -0.55 8.37 7.70 1v1sA1 LEU 61 HA 0.03 0.15 0.42 -0.75 4.35 4.20 1v1sA1 LEU 61 HB2 0.07 -0.09 0.06 -0.04 1.64 1.64 1v1sA1 LEU 61 HB3 0.06 0.06 -0.04 -0.04 1.64 1.68 1v1sA1 LEU 61 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 1v1sA1 LEU 61 HD13 0.04 0.02 -0.02 -0.04 0.93 0.94 1v1sA1 LEU 61 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1v1sA1 GLY 62 H 0.06 0.05 -0.31 -0.55 8.43 7.68 1v1sA1 GLY 62 HA2 0.10 0.02 0.39 -0.51 4.01 4.00 1v1sA1 GLY 62 HA3 0.07 0.23 0.29 -0.51 4.01 4.09 1v1sA1 ALA 63 H 0.05 0.49 -0.12 -0.55 8.40 8.28 1v1sA1 ALA 63 HA 0.07 0.03 0.29 -0.75 4.34 3.97 1v1sA1 ALA 63 HB3 0.04 0.06 0.05 -0.04 1.41 1.51 1v1sA1 MET 64 H 0.04 0.32 -0.53 -0.55 8.47 7.76 1v1sA1 MET 64 HA 0.03 0.02 0.35 -0.75 4.52 4.16 1v1sA1 MET 64 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 1v1sA1 MET 64 HB3 0.04 0.18 0.14 -0.04 2.03 2.35 1v1sA1 MET 64 HG2 0.03 -0.03 -0.26 -0.04 2.63 2.33 1v1sA1 MET 64 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.52 1v1sA1 MET 64 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 1v1sA1 VAL 65 H 0.07 0.44 -0.12 -0.55 8.24 8.08 1v1sA1 VAL 65 HA 0.02 -0.03 0.32 -0.75 4.13 3.68 1v1sA1 VAL 65 HB 0.18 0.07 0.09 -0.04 2.12 2.41 1v1sA1 VAL 65 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1v1sA1 VAL 65 HG23 0.10 0.06 0.05 -0.04 0.95 1.12 1v1sA1 GLU 66 H 0.13 0.50 -0.18 -0.55 8.60 8.51 1v1sA1 GLU 66 HA -0.02 -0.01 0.27 -0.75 4.29 3.78 1v1sA1 GLU 66 HB2 0.31 -0.05 -0.01 -0.04 2.09 2.30 1v1sA1 GLU 66 HB3 0.12 0.13 0.11 -0.04 1.99 2.31 1v1sA1 GLU 66 HG2 0.08 0.03 -0.24 -0.04 2.34 2.17 1v1sA1 GLU 66 HG3 0.13 -0.02 -0.06 -0.04 2.34 2.35 1v1sA1 GLU 67 H 0.04 0.65 -0.11 -0.55 8.60 8.63 1v1sA1 GLU 67 HA 0.02 0.00 0.35 -0.75 4.29 3.91 1v1sA1 GLU 67 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 1v1sA1 GLU 67 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 1v1sA1 GLU 67 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1v1sA1 GLU 67 HG3 0.03 0.18 0.04 -0.04 2.34 2.55 1v1sA1 ARG 68 H 0.01 0.61 -0.12 -0.55 8.46 8.41 1v1sA1 ARG 68 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1v1sA1 ARG 68 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1v1sA1 ARG 68 HB3 0.00 0.19 0.22 -0.04 1.80 2.17 1v1sA1 ARG 68 HG2 0.08 -0.13 -0.02 -0.04 1.67 1.56 1v1sA1 ARG 68 HG3 -0.03 0.03 -0.22 -0.04 1.67 1.41 1v1sA1 ARG 68 HD2 0.17 -0.02 -0.08 -0.04 3.22 3.25 1v1sA1 ARG 68 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 1v1sA1 LEU 69 H -0.09 0.67 -0.07 -0.55 8.37 8.34 1v1sA1 LEU 69 HA -0.13 -0.02 0.31 -0.75 4.35 3.75 1v1sA1 LEU 69 HB2 -0.22 0.09 0.07 -0.04 1.64 1.53 1v1sA1 LEU 69 HB3 -0.21 -0.01 -0.15 -0.04 1.64 1.23 1v1sA1 LEU 69 HG -0.29 0.07 -0.07 -0.04 1.64 1.30 1v1sA1 LEU 69 HD13 -0.74 -0.02 -0.19 -0.04 0.93 -0.07 1v1sA1 LEU 69 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.37 1v1sA1 ARG 70 H -0.04 0.74 -0.07 -0.55 8.46 8.54 1v1sA1 ARG 70 HA -0.01 0.06 0.43 -0.75 4.34 4.07 1v1sA1 ARG 70 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1v1sA1 ARG 70 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 1v1sA1 ARG 70 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.57 1v1sA1 ARG 70 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 1v1sA1 ARG 70 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1v1sA1 ARG 70 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 1v1sA1 ALA 71 H 0.00 0.71 -0.10 -0.55 8.40 8.46 1v1sA1 ALA 71 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1v1sA1 ALA 71 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1v1sA1 GLU 72 H -0.00 0.42 -0.24 -0.55 8.60 8.23 1v1sA1 GLU 72 HA 0.05 0.05 0.47 -0.75 4.29 4.12 1v1sA1 GLU 72 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 1v1sA1 GLU 72 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1v1sA1 GLU 72 HG2 0.03 0.13 0.03 -0.04 2.34 2.48 1v1sA1 GLU 72 HG3 -0.02 -0.14 -0.06 -0.04 2.34 2.08 1v1sA1 GLY 73 H 0.00 0.32 -0.41 -0.55 8.43 7.80 1v1sA1 GLY 73 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1v1sA1 GLY 73 HA3 0.02 0.15 0.71 -0.51 4.01 4.38 1v1sA1 VAL 74 H -0.02 0.34 0.00 -0.55 8.24 8.01 1v1sA1 VAL 74 HA 0.01 0.21 0.56 -0.75 4.13 4.15 1v1sA1 VAL 74 HB -0.07 -0.06 -0.10 -0.04 2.12 1.85 1v1sA1 VAL 74 HG13 0.04 0.00 -0.25 -0.04 0.97 0.71 1v1sA1 VAL 74 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 1v1sA1 ASP 75 H 0.06 0.67 0.49 -0.55 8.40 9.08 1v1sA1 ASP 75 HA 0.07 0.09 0.57 -0.75 4.63 4.61 1v1sA1 ASP 75 HB2 0.10 0.17 0.11 -0.04 2.71 3.05 1v1sA1 ASP 75 HB3 0.18 -0.15 0.24 -0.04 2.70 2.93 1v1sA1 LEU 76 H 0.07 0.23 0.17 -0.55 8.37 8.29 1v1sA1 LEU 76 HA 0.18 0.26 0.86 -0.75 4.35 4.89 1v1sA1 LEU 76 HB2 0.12 0.03 0.09 -0.04 1.64 1.84 1v1sA1 LEU 76 HB3 0.26 -0.02 0.11 -0.04 1.64 1.95 1v1sA1 LEU 76 HG 0.04 0.21 -0.04 -0.04 1.64 1.81 1v1sA1 LEU 76 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1v1sA1 LEU 76 HD23 -0.08 -0.02 -0.53 -0.04 0.89 0.22 1v1sA1 THR 77 H 0.06 0.10 -0.28 -0.55 8.28 7.60 1v1sA1 THR 77 HA -0.15 0.06 0.38 -0.75 4.39 3.92 1v1sA1 THR 77 HB -0.42 -0.02 0.05 -0.04 4.32 3.89 1v1sA1 THR 77 HG23 -0.81 0.01 -0.12 -0.04 1.22 0.26 1v1sA1 HIS 78 H -0.02 0.12 -0.31 -0.55 8.41 7.66 1v1sA1 HIS 78 HA -0.02 0.28 1.02 -0.75 4.63 5.15 1v1sA1 HIS 78 HB2 -0.10 -0.00 0.04 -0.04 3.26 3.17 1v1sA1 HIS 78 HB3 0.09 0.02 0.20 -0.04 3.20 3.47 1v1sA1 HIS 78 HD2 0.06 0.11 0.08 -0.04 6.97 7.18 1v1sA1 HIS 78 HE1 -0.13 0.04 -0.01 -0.04 7.75 7.61 1v1sA1 PHE 79 H 0.16 0.73 -0.25 -0.55 8.34 8.42 1v1sA1 PHE 79 HA 0.05 0.23 1.03 -0.75 4.62 5.17 1v1sA1 PHE 79 HB2 0.14 0.14 -0.07 -0.04 3.15 3.32 1v1sA1 PHE 79 HB3 0.10 -0.03 0.11 -0.04 3.06 3.20 1v1sA1 PHE 79 HD2 0.17 -0.03 -0.27 -0.04 7.28 7.11 1v1sA1 PHE 79 HE2 0.20 -0.07 -0.26 -0.04 7.38 7.21 1v1sA1 PHE 79 HZ 0.09 -0.10 -0.23 -0.04 7.32 7.04 1v1sA1 ARG 80 H -0.83 0.43 0.31 -0.55 8.46 7.82 1v1sA1 ARG 80 HA -0.15 0.06 0.53 -0.75 4.34 4.02 1v1sA1 ARG 80 HB2 -0.07 -0.03 0.13 -0.04 1.90 1.89 1v1sA1 ARG 80 HB3 -0.08 0.00 -0.32 -0.04 1.80 1.36 1v1sA1 ARG 80 HG2 -0.14 -0.04 -0.15 -0.04 1.67 1.30 1v1sA1 ARG 80 HG3 -0.16 -0.03 -0.98 -0.04 1.67 0.46 1v1sA1 ARG 80 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.00 1v1sA1 ARG 80 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1v1sA1 ARG 81 H -0.08 0.15 0.15 -0.55 8.46 8.12 1v1sA1 ARG 81 HA -0.12 0.09 0.57 -0.75 4.34 4.13 1v1sA1 ARG 81 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1v1sA1 ARG 81 HB3 -0.02 0.00 -0.16 -0.04 1.80 1.58 1v1sA1 ARG 81 HG2 0.02 0.13 -0.07 -0.04 1.67 1.72 1v1sA1 ARG 81 HG3 0.03 -0.05 -0.13 -0.04 1.67 1.47 1v1sA1 ARG 81 HD2 0.06 -0.09 -0.15 -0.04 3.22 3.00 1v1sA1 ARG 81 HD3 0.05 0.03 -0.04 -0.04 3.22 3.21 1v1sA1 ALA 82 H -0.07 0.81 0.34 -0.55 8.40 8.93 1v1sA1 ALA 82 HA -0.05 0.17 0.79 -0.75 4.34 4.50 1v1sA1 ALA 82 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.27 1v1sA1 PRO 83 HA 0.00 -0.02 0.49 -0.51 4.44 4.40 1v1sA1 PRO 83 HB2 -0.01 0.03 0.04 -0.04 2.28 2.31 1v1sA1 PRO 83 HB3 0.00 0.01 0.13 -0.04 2.02 2.13 1v1sA1 PRO 83 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1v1sA1 PRO 83 HG3 -0.01 0.04 0.11 -0.04 2.03 2.14 1v1sA1 PRO 83 HD2 -0.03 0.12 0.19 -0.04 3.68 3.92 1v1sA1 PRO 83 HD3 -0.03 0.17 0.23 -0.04 3.65 3.98 1v1sA1 GLY 84 H 0.04 0.12 0.28 -0.55 8.43 8.32 1v1sA1 GLY 84 HA2 0.11 0.06 0.36 -0.51 4.01 4.03 1v1sA1 GLY 84 HA3 0.00 0.25 1.00 -0.51 4.01 4.75 1v1sA1 PHE 85 H -0.04 0.21 0.25 -0.55 8.34 8.21 1v1sA1 PHE 85 HA 0.02 0.16 1.07 -0.75 4.62 5.12 1v1sA1 PHE 85 HB2 0.02 -0.00 0.14 -0.04 3.15 3.27 1v1sA1 PHE 85 HB3 0.02 0.05 -0.05 -0.04 3.06 3.04 1v1sA1 PHE 85 HD2 0.03 0.08 -0.13 -0.04 7.28 7.23 1v1sA1 PHE 85 HE2 0.06 0.13 -0.25 -0.04 7.38 7.27 1v1sA1 PHE 85 HZ 0.05 0.27 -0.53 -0.04 7.32 7.06 1v1sA1 THR 86 H 0.22 0.19 0.21 -0.55 8.28 8.34 1v1sA1 THR 86 HA -0.06 0.06 1.00 -0.75 4.39 4.63 1v1sA1 THR 86 HB 0.11 -0.01 0.09 -0.04 4.32 4.46 1v1sA1 THR 86 HG23 0.08 0.12 -0.11 -0.04 1.22 1.27 1v1sA1 GLY 87 H -0.02 0.12 0.29 -0.55 8.43 8.27 1v1sA1 GLY 87 HA2 0.26 0.23 0.60 -0.51 4.01 4.59 1v1sA1 GLY 87 HA3 0.11 0.00 0.45 -0.51 4.01 4.05 1v1sA1 LEU 88 H 0.30 0.50 0.29 -0.55 8.37 8.91 1v1sA1 LEU 88 HA 0.20 -0.12 0.85 -0.75 4.35 4.53 1v1sA1 LEU 88 HB2 0.06 0.12 0.19 -0.04 1.64 1.97 1v1sA1 LEU 88 HB3 0.12 0.00 -0.09 -0.04 1.64 1.63 1v1sA1 LEU 88 HG 0.18 0.02 0.05 -0.04 1.64 1.85 1v1sA1 LEU 88 HD13 0.02 0.02 -0.54 -0.04 0.93 0.39 1v1sA1 LEU 88 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1v1sA1 TYR 89 H 0.03 0.76 0.41 -0.55 8.29 8.95 1v1sA1 TYR 89 HA 0.20 0.17 0.88 -0.75 4.56 5.05 1v1sA1 TYR 89 HB2 -0.25 0.14 0.05 -0.04 3.06 2.96 1v1sA1 TYR 89 HB3 0.03 -0.10 -0.31 -0.04 2.98 2.56 1v1sA1 TYR 89 HD2 -0.04 0.04 -0.37 -0.04 7.15 6.75 1v1sA1 TYR 89 HE2 0.01 -0.02 -0.23 -0.04 6.85 6.57 1v1sA1 LEU 90 H 0.28 0.57 0.40 -0.55 8.37 9.08 1v1sA1 LEU 90 HA -0.09 0.24 1.13 -0.75 4.35 4.88 1v1sA1 LEU 90 HB2 0.26 -0.05 0.17 -0.04 1.64 1.97 1v1sA1 LEU 90 HB3 0.07 0.09 0.08 -0.04 1.64 1.84 1v1sA1 LEU 90 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 1v1sA1 LEU 90 HD13 0.12 -0.08 -0.20 -0.04 0.93 0.73 1v1sA1 LEU 90 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1v1sA1 ARG 91 H -0.03 0.66 0.48 -0.55 8.46 9.02 1v1sA1 ARG 91 HA 0.12 0.19 1.05 -0.75 4.34 4.94 1v1sA1 ARG 91 HB2 0.18 -0.07 -0.04 -0.04 1.90 1.93 1v1sA1 ARG 91 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 1v1sA1 ARG 91 HG2 0.11 -0.03 0.00 -0.04 1.67 1.71 1v1sA1 ARG 91 HG3 0.12 0.01 0.06 -0.04 1.67 1.82 1v1sA1 ARG 91 HD2 0.15 -0.03 -0.06 -0.04 3.22 3.24 1v1sA1 ARG 91 HD3 0.33 -0.04 -0.07 -0.04 3.22 3.39 1v1sA1 GLU 92 H 0.02 0.22 0.20 -0.55 8.60 8.50 1v1sA1 GLU 92 HA -0.24 0.12 0.68 -0.75 4.29 4.10 1v1sA1 GLU 92 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 1v1sA1 GLU 92 HB3 0.11 0.03 -0.05 -0.04 1.99 2.03 1v1sA1 GLU 92 HG2 -0.13 0.01 -0.43 -0.04 2.34 1.75 1v1sA1 GLU 92 HG3 -0.12 0.13 0.15 -0.04 2.34 2.45 1v1sA1 TYR 93 H -0.61 0.28 0.11 -0.55 8.29 7.52 1v1sA1 TYR 93 HA -0.03 0.12 1.07 -0.75 4.56 4.97 1v1sA1 TYR 93 HB2 -0.02 0.13 -0.03 -0.04 3.06 3.10 1v1sA1 TYR 93 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.92 1v1sA1 TYR 93 HD2 -0.00 -0.10 -0.02 -0.04 7.15 6.98 1v1sA1 TYR 93 HE2 0.00 -0.10 -0.24 -0.04 6.85 6.48 1v1sA1 LEU 94 H 0.02 0.22 -0.22 -0.55 8.37 7.85 1v1sA1 LEU 94 HA -0.05 0.04 0.44 -0.75 4.35 4.03 1v1sA1 LEU 94 HB2 -0.00 -0.11 -0.06 -0.04 1.64 1.42 1v1sA1 LEU 94 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1v1sA1 LEU 94 HG -0.14 0.29 0.03 -0.04 1.64 1.77 1v1sA1 LEU 94 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1v1sA1 LEU 94 HD23 -0.68 -0.03 -0.25 -0.04 0.89 -0.11 1v1sA1 PRO 95 HA 0.05 0.16 0.41 -0.51 4.44 4.54 1v1sA1 PRO 95 HB2 0.05 -0.05 0.13 -0.04 2.28 2.36 1v1sA1 PRO 95 HB3 0.04 0.10 0.07 -0.04 2.02 2.20 1v1sA1 PRO 95 HG2 0.07 0.05 0.07 -0.04 2.03 2.18 1v1sA1 PRO 95 HG3 0.06 0.12 0.01 -0.04 2.03 2.18 1v1sA1 PRO 95 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1v1sA1 PRO 95 HD3 0.02 0.05 0.21 -0.04 3.65 3.90 1v1sA1 LEU 96 H 0.04 0.06 -0.11 -0.55 8.37 7.82 1v1sA1 LEU 96 HA 0.02 0.21 0.52 -0.75 4.35 4.34 1v1sA1 LEU 96 HB2 0.03 -0.07 0.04 -0.04 1.64 1.61 1v1sA1 LEU 96 HB3 0.02 0.04 0.15 -0.04 1.64 1.80 1v1sA1 LEU 96 HG 0.03 -0.07 -0.01 -0.04 1.64 1.56 1v1sA1 LEU 96 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1v1sA1 LEU 96 HD23 0.02 0.04 -0.02 -0.04 0.89 0.88 1v1sA1 GLY 97 H 0.03 0.33 -0.79 -0.55 8.43 7.45 1v1sA1 GLY 97 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 1v1sA1 GLY 97 HA3 0.01 0.21 0.75 -0.51 4.01 4.47 1v1sA1 GLN 98 H 0.02 0.04 -0.23 -0.55 8.47 7.76 1v1sA1 GLN 98 HA 0.01 0.10 0.54 -0.75 4.36 4.26 1v1sA1 GLN 98 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 1v1sA1 GLN 98 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1v1sA1 GLN 98 HG2 0.03 0.03 0.01 -0.04 2.40 2.42 1v1sA1 GLN 98 HG3 0.02 0.03 -0.06 -0.04 2.39 2.35 1v1sA1 GLN 98 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.97 1v1sA1 GLN 98 HE22 0.04 0.03 -0.00 -0.04 7.69 7.71 1v1sA1 GLY 99 H 0.01 0.21 0.33 -0.55 8.43 8.44 1v1sA1 GLY 99 HA2 0.01 0.16 0.75 -0.51 4.01 4.42 1v1sA1 GLY 99 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 1v1sA1 ARG 100 H -0.03 0.45 0.37 -0.55 8.46 8.69 1v1sA1 ARG 100 HA -0.13 0.08 0.64 -0.75 4.34 4.18 1v1sA1 ARG 100 HB2 -0.02 0.03 -0.19 -0.04 1.90 1.68 1v1sA1 ARG 100 HB3 -0.15 -0.02 -0.05 -0.04 1.80 1.54 1v1sA1 ARG 100 HG2 -0.16 -0.04 0.17 -0.04 1.67 1.61 1v1sA1 ARG 100 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1v1sA1 ARG 100 HD2 -0.55 -0.01 -0.09 -0.04 3.22 2.53 1v1sA1 ARG 100 HD3 -0.22 0.02 0.03 -0.04 3.22 3.00 1v1sA1 VAL 101 H -0.36 0.19 0.20 -0.55 8.24 7.72 1v1sA1 VAL 101 HA -0.29 0.35 1.23 -0.75 4.13 4.67 1v1sA1 VAL 101 HB -0.22 -0.05 0.04 -0.04 2.12 1.84 1v1sA1 VAL 101 HG13 -0.69 -0.01 -0.23 -0.04 0.97 0.00 1v1sA1 VAL 101 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.63 1v1sA1 PHE 102 H -0.01 0.62 0.34 -0.55 8.34 8.73 1v1sA1 PHE 102 HA -0.02 0.15 1.07 -0.75 4.62 5.07 1v1sA1 PHE 102 HB2 0.11 -0.06 0.19 -0.04 3.15 3.35 1v1sA1 PHE 102 HB3 0.03 0.07 0.05 -0.04 3.06 3.16 1v1sA1 PHE 102 HD2 0.02 0.08 -0.04 -0.04 7.28 7.30 1v1sA1 PHE 102 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 1v1sA1 PHE 102 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 1v1sA1 TYR 103 H 0.20 0.18 0.20 -0.55 8.29 8.32 1v1sA1 TYR 103 HA 0.21 0.22 1.03 -0.75 4.56 5.27 1v1sA1 TYR 103 HB2 -0.04 0.05 0.10 -0.04 3.06 3.13 1v1sA1 TYR 103 HB3 0.03 -0.10 0.09 -0.04 2.98 2.96 1v1sA1 TYR 103 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.06 1v1sA1 TYR 103 HE2 -0.18 -0.00 -0.09 -0.04 6.85 6.54 1v1sA1 TYR 104 H 0.39 0.34 0.16 -0.55 8.29 8.64 1v1sA1 TYR 104 HA 0.15 0.11 0.64 -0.75 4.56 4.70 1v1sA1 TYR 104 HB2 0.15 0.08 0.13 -0.04 3.06 3.38 1v1sA1 TYR 104 HB3 0.10 -0.01 0.20 -0.04 2.98 3.23 1v1sA1 TYR 104 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.03 1v1sA1 TYR 104 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.77 1v1sA1 ARG 105 H 0.20 0.06 0.12 -0.55 8.46 8.30 1v1sA1 ARG 105 HA 0.33 0.20 1.01 -0.75 4.34 5.14 1v1sA1 ARG 105 HB2 0.08 0.00 0.11 -0.04 1.90 2.05 1v1sA1 ARG 105 HB3 0.22 -0.00 -0.05 -0.04 1.80 1.93 1v1sA1 ARG 105 HG2 0.16 -0.10 0.03 -0.04 1.67 1.72 1v1sA1 ARG 105 HG3 0.01 0.09 -0.17 -0.04 1.67 1.55 1v1sA1 ARG 105 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.11 1v1sA1 ARG 105 HD3 0.17 -0.02 -0.10 -0.04 3.22 3.23 1v1sA1 LYS 106 H 0.14 -0.01 0.11 -0.55 8.42 8.11 1v1sA1 LYS 106 HA 0.03 0.07 0.48 -0.75 4.32 4.14 1v1sA1 LYS 106 HB2 0.02 -0.00 0.15 -0.04 1.87 2.00 1v1sA1 LYS 106 HB3 0.08 0.01 0.13 -0.04 1.79 1.97 1v1sA1 LYS 106 HG2 0.05 0.04 -0.19 -0.04 1.46 1.32 1v1sA1 LYS 106 HG3 -0.00 0.05 0.09 -0.04 1.46 1.55 1v1sA1 LYS 106 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 1v1sA1 LYS 106 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1v1sA1 LYS 106 HE2 -0.01 0.05 0.03 -0.04 2.99 3.03 1v1sA1 LYS 106 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1v1sA1 GLY 107 H 0.01 0.16 0.25 -0.55 8.43 8.30 1v1sA1 GLY 107 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 1v1sA1 GLY 107 HA3 0.17 0.12 0.54 -0.51 4.01 4.33 1v1sA1 SER 108 H -0.18 0.36 -0.04 -0.55 8.46 8.05 1v1sA1 SER 108 HA -1.59 0.04 0.45 -0.75 4.49 2.64 1v1sA1 SER 108 HB2 -0.57 -0.03 0.19 -0.04 3.95 3.51 1v1sA1 SER 108 HB3 -0.58 0.10 0.06 -0.04 3.93 3.46 1v1sA1 ALA 109 H -0.43 0.50 0.32 -0.55 8.40 8.24 1v1sA1 ALA 109 HA -0.13 0.15 0.37 -0.75 4.34 3.97 1v1sA1 ALA 109 HB3 -0.11 -0.04 -0.22 -0.04 1.41 1.00 1v1sA1 GLY 110 H -0.17 0.01 -0.21 -0.55 8.43 7.51 1v1sA1 GLY 110 HA2 -0.08 0.06 0.45 -0.51 4.01 3.93 1v1sA1 GLY 110 HA3 -0.05 0.08 0.41 -0.51 4.01 3.95 1v1sA1 SER 111 H -0.15 0.33 -0.38 -0.55 8.46 7.72 1v1sA1 SER 111 HA -0.10 0.11 0.59 -0.75 4.49 4.34 1v1sA1 SER 111 HB2 -0.10 -0.00 0.13 -0.04 3.95 3.94 1v1sA1 SER 111 HB3 -0.10 -0.08 0.10 -0.04 3.93 3.81 1v1sA1 ALA 112 H -0.11 0.28 -0.58 -0.55 8.40 7.44 1v1sA1 ALA 112 HA -0.08 0.03 0.41 -0.75 4.34 3.94 1v1sA1 ALA 112 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 1v1sA1 LEU 113 H -0.16 0.11 -0.04 -0.55 8.37 7.73 1v1sA1 LEU 113 HA -0.27 -0.02 0.34 -0.75 4.35 3.64 1v1sA1 LEU 113 HB2 -0.27 -0.01 -0.24 -0.04 1.64 1.08 1v1sA1 LEU 113 HB3 -0.78 -0.01 -0.14 -0.04 1.64 0.67 1v1sA1 LEU 113 HG -0.25 0.03 0.05 -0.04 1.64 1.43 1v1sA1 LEU 113 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.51 1v1sA1 LEU 113 HD23 -0.63 0.00 -0.05 -0.04 0.89 0.17 1v1sA1 ALA 114 H -0.11 0.16 0.04 -0.55 8.40 7.94 1v1sA1 ALA 114 HA 0.07 0.23 0.74 -0.75 4.34 4.62 1v1sA1 ALA 114 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 1v1sA1 PRO 115 HA -0.39 -0.02 0.44 -0.51 4.44 3.96 1v1sA1 PRO 115 HB2 -0.43 0.03 0.03 -0.04 2.28 1.87 1v1sA1 PRO 115 HB3 -0.71 0.05 0.05 -0.04 2.02 1.37 1v1sA1 PRO 115 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.98 1v1sA1 PRO 115 HG3 0.11 0.09 -0.49 -0.04 2.03 1.70 1v1sA1 PRO 115 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 1v1sA1 PRO 115 HD3 0.10 0.26 0.25 -0.04 3.65 4.22 1v1sA1 GLY 116 H -3.62 0.12 0.18 -0.55 8.43 4.57 1v1sA1 GLY 116 HA2 -1.23 0.07 0.37 -0.51 4.01 2.71 1v1sA1 GLY 116 HA3 -0.70 0.14 0.59 -0.51 4.01 3.52 1v1sA1 ALA 117 H -0.03 0.19 -0.09 -0.55 8.40 7.92 1v1sA1 ALA 117 HA 0.00 0.02 0.23 -0.75 4.34 3.84 1v1sA1 ALA 117 HB3 0.27 -0.00 0.04 -0.04 1.41 1.68 1v1sA1 PHE 118 H -0.03 0.09 -0.68 -0.55 8.34 7.17 1v1sA1 PHE 118 HA -0.06 0.16 0.62 -0.75 4.62 4.59 1v1sA1 PHE 118 HB2 -0.81 -0.04 0.06 -0.04 3.15 2.32 1v1sA1 PHE 118 HB3 0.05 0.06 -0.29 -0.04 3.06 2.84 1v1sA1 PHE 118 HD2 0.10 0.03 -0.31 -0.04 7.28 7.07 1v1sA1 PHE 118 HE2 0.06 -0.03 -0.23 -0.04 7.38 7.14 1v1sA1 PHE 118 HZ -0.17 0.08 -0.15 -0.04 7.32 7.04 1v1sA1 ASP 119 H -0.45 0.16 0.08 -0.55 8.40 7.64 1v1sA1 ASP 119 HA -0.03 0.21 0.63 -0.75 4.63 4.68 1v1sA1 ASP 119 HB2 0.12 0.07 0.07 -0.04 2.71 2.93 1v1sA1 ASP 119 HB3 0.18 0.00 0.15 -0.04 2.70 2.99 1v1sA1 PRO 120 HA 0.06 0.06 0.28 -0.51 4.44 4.33 1v1sA1 PRO 120 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 1v1sA1 PRO 120 HB3 -0.13 0.08 0.04 -0.04 2.02 1.98 1v1sA1 PRO 120 HG2 0.14 0.05 0.08 -0.04 2.03 2.26 1v1sA1 PRO 120 HG3 0.10 0.04 0.10 -0.04 2.03 2.24 1v1sA1 PRO 120 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 1v1sA1 PRO 120 HD3 -0.02 0.31 0.41 -0.04 3.65 4.31 1v1sA1 ASP 121 H 0.12 0.09 -0.33 -0.55 8.40 7.73 1v1sA1 ASP 121 HA 0.09 0.11 0.35 -0.75 4.63 4.43 1v1sA1 ASP 121 HB2 0.13 -0.03 -0.03 -0.04 2.71 2.73 1v1sA1 ASP 121 HB3 0.11 0.06 0.02 -0.04 2.70 2.84 1v1sA1 TYR 122 H 0.39 0.50 -0.45 -0.55 8.29 8.19 1v1sA1 TYR 122 HA 0.14 0.01 0.35 -0.75 4.56 4.31 1v1sA1 TYR 122 HB2 0.26 0.05 0.11 -0.04 3.06 3.44 1v1sA1 TYR 122 HB3 0.17 -0.05 -0.00 -0.04 2.98 3.05 1v1sA1 TYR 122 HD2 -0.27 0.02 -0.06 -0.04 7.15 6.80 1v1sA1 TYR 122 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 1v1sA1 LEU 123 H 0.27 0.21 -0.21 -0.55 8.37 8.10 1v1sA1 LEU 123 HA -0.13 -0.02 0.14 -0.75 4.35 3.58 1v1sA1 LEU 123 HB2 0.04 0.17 -0.03 -0.04 1.64 1.77 1v1sA1 LEU 123 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.52 1v1sA1 LEU 123 HG 0.35 -0.09 -0.03 -0.04 1.64 1.83 1v1sA1 LEU 123 HD13 -0.07 0.00 -0.21 -0.04 0.93 0.61 1v1sA1 LEU 123 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.62 1v1sA1 GLU 124 H 0.07 0.22 -0.80 -0.55 8.60 7.55 1v1sA1 GLU 124 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1v1sA1 GLU 124 HB2 0.05 -0.06 0.14 -0.04 2.09 2.17 1v1sA1 GLU 124 HB3 0.05 0.00 0.06 -0.04 1.99 2.06 1v1sA1 GLU 124 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1v1sA1 GLU 124 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1v1sA1 GLY 125 H -0.01 0.20 0.19 -0.55 8.43 8.27 1v1sA1 GLY 125 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.82 1v1sA1 GLY 125 HA3 0.01 0.03 0.52 -0.51 4.01 4.05 1v1sA1 VAL 126 H -0.03 0.40 -0.48 -0.55 8.24 7.58 1v1sA1 VAL 126 HA -0.02 0.23 0.53 -0.75 4.13 4.12 1v1sA1 VAL 126 HB -0.07 0.01 -0.07 -0.04 2.12 1.95 1v1sA1 VAL 126 HG13 -0.04 -0.11 -0.42 -0.04 0.97 0.36 1v1sA1 VAL 126 HG23 -0.11 0.03 -0.27 -0.04 0.95 0.55 1v1sA1 ARG 127 H 0.03 0.32 0.35 -0.55 8.46 8.61 1v1sA1 ARG 127 HA -0.10 0.08 0.61 -0.75 4.34 4.18 1v1sA1 ARG 127 HB2 0.32 0.10 0.31 -0.04 1.90 2.58 1v1sA1 ARG 127 HB3 0.30 -0.10 0.10 -0.04 1.80 2.06 1v1sA1 ARG 127 HG2 0.05 0.07 0.31 -0.04 1.67 2.06 1v1sA1 ARG 127 HG3 0.10 -0.07 0.18 -0.04 1.67 1.83 1v1sA1 ARG 127 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 1v1sA1 ARG 127 HD3 0.05 0.00 0.09 -0.04 3.22 3.31 1v1sA1 PHE 128 H 0.21 0.42 0.30 -0.55 8.34 8.72 1v1sA1 PHE 128 HA -0.01 0.35 0.94 -0.75 4.62 5.14 1v1sA1 PHE 128 HB2 -0.01 -0.09 -0.03 -0.04 3.15 2.98 1v1sA1 PHE 128 HB3 0.04 -0.07 -0.08 -0.04 3.06 2.91 1v1sA1 PHE 128 HD2 0.00 -0.05 -0.25 -0.04 7.28 6.95 1v1sA1 PHE 128 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.19 1v1sA1 PHE 128 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.14 1v1sA1 LEU 129 H 0.14 0.73 0.32 -0.55 8.37 9.01 1v1sA1 LEU 129 HA 0.05 0.34 1.05 -0.75 4.35 5.04 1v1sA1 LEU 129 HB2 -0.03 0.04 -0.08 -0.04 1.64 1.53 1v1sA1 LEU 129 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1v1sA1 LEU 129 HG 0.02 -0.07 -0.39 -0.04 1.64 1.16 1v1sA1 LEU 129 HD13 -0.02 0.13 -0.08 -0.04 0.93 0.92 1v1sA1 LEU 129 HD23 -0.05 -0.03 -0.22 -0.04 0.89 0.56 1v1sA1 HIS 130 H 0.16 0.57 0.35 -0.55 8.41 8.95 1v1sA1 HIS 130 HA 0.11 0.37 1.32 -0.75 4.63 5.68 1v1sA1 HIS 130 HB2 0.06 0.01 -0.08 -0.04 3.26 3.21 1v1sA1 HIS 130 HB3 0.04 -0.05 0.03 -0.04 3.20 3.18 1v1sA1 HIS 130 HD2 0.03 -0.10 -0.28 -0.04 6.97 6.57 1v1sA1 HIS 130 HE1 0.03 -0.11 -0.18 -0.04 7.75 7.45 1v1sA1 LEU 131 H -0.58 0.74 0.49 -0.55 8.37 8.47 1v1sA1 LEU 131 HA -0.14 0.14 1.04 -0.75 4.35 4.65 1v1sA1 LEU 131 HB2 -0.03 0.06 -0.02 -0.04 1.64 1.62 1v1sA1 LEU 131 HB3 0.01 -0.04 0.07 -0.04 1.64 1.65 1v1sA1 LEU 131 HG 0.01 -0.00 -0.73 -0.04 1.64 0.88 1v1sA1 LEU 131 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.84 1v1sA1 LEU 131 HD23 0.10 0.01 0.20 -0.04 0.89 1.16 1v1sA1 SER 132 H -0.02 0.23 0.30 -0.55 8.46 8.42 1v1sA1 SER 132 HA 0.00 0.33 1.07 -0.75 4.49 5.14 1v1sA1 SER 132 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 1v1sA1 SER 132 HB3 0.04 -0.06 0.19 -0.04 3.93 4.06 1v1sA1 GLY 133 H 0.07 0.68 0.19 -0.55 8.43 8.82 1v1sA1 GLY 133 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 1v1sA1 GLY 133 HA3 0.13 0.35 0.43 -0.51 4.01 4.41 1v1sA1 ILE 134 H 0.00 -0.12 -0.72 -0.55 8.25 6.87 1v1sA1 ILE 134 HA -0.11 0.14 0.59 -0.75 4.18 4.05 1v1sA1 ILE 134 HB -0.02 -0.10 0.08 -0.04 1.89 1.81 1v1sA1 ILE 134 HG12 -0.02 0.08 0.01 -0.04 1.49 1.52 1v1sA1 ILE 134 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1v1sA1 ILE 134 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.72 1v1sA1 ILE 134 HD13 0.01 -0.04 0.01 -0.04 0.88 0.81 1v1sA1 THR 135 H -0.05 0.20 0.00 -0.55 8.28 7.89 1v1sA1 THR 135 HA -0.09 -0.00 0.39 -0.75 4.39 3.93 1v1sA1 THR 135 HB 0.02 0.17 0.16 -0.04 4.32 4.64 1v1sA1 THR 135 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1v1sA1 PRO 136 HA -0.10 0.01 0.16 -0.51 4.44 4.00 1v1sA1 PRO 136 HB2 -0.56 0.05 -0.03 -0.04 2.28 1.69 1v1sA1 PRO 136 HB3 -0.09 0.05 0.01 -0.04 2.02 1.95 1v1sA1 PRO 136 HG2 -0.44 0.18 -0.15 -0.04 2.03 1.59 1v1sA1 PRO 136 HG3 -0.67 0.03 -0.06 -0.04 2.03 1.29 1v1sA1 PRO 136 HD2 -0.14 -0.06 -0.39 -0.04 3.68 3.04 1v1sA1 PRO 136 HD3 -0.06 0.14 0.08 -0.04 3.65 3.77 1v1sA1 ALA 137 H -0.57 0.21 -0.84 -0.55 8.40 6.65 1v1sA1 ALA 137 HA -1.89 0.08 0.45 -0.75 4.34 2.24 1v1sA1 ALA 137 HB3 -1.45 0.02 0.06 -0.04 1.41 -0.00 1v1sA1 LEU 138 H -0.36 0.46 -0.15 -0.55 8.37 7.78 1v1sA1 LEU 138 HA -0.27 -0.03 0.45 -0.75 4.35 3.75 1v1sA1 LEU 138 HB2 -0.16 0.03 0.24 -0.04 1.64 1.71 1v1sA1 LEU 138 HB3 -0.15 -0.10 0.10 -0.04 1.64 1.45 1v1sA1 LEU 138 HG -0.18 0.22 0.31 -0.04 1.64 1.94 1v1sA1 LEU 138 HD13 -0.09 -0.05 0.02 -0.04 0.93 0.77 1v1sA1 LEU 138 HD23 -0.20 -0.07 -0.04 -0.04 0.89 0.54 1v1sA1 SER 139 H -0.16 0.22 0.07 -0.55 8.46 8.04 1v1sA1 SER 139 HA -0.10 0.24 0.72 -0.75 4.49 4.59 1v1sA1 SER 139 HB2 -0.05 -0.01 0.20 -0.04 3.95 4.04 1v1sA1 SER 139 HB3 -0.08 0.08 -0.10 -0.04 3.93 3.79 1v1sA1 PRO 140 HA 0.04 0.11 0.47 -0.51 4.44 4.55 1v1sA1 PRO 140 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 1v1sA1 PRO 140 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1v1sA1 PRO 140 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 1v1sA1 PRO 140 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1v1sA1 PRO 140 HD2 -0.02 0.10 0.26 -0.04 3.68 3.98 1v1sA1 PRO 140 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 1v1sA1 GLU 141 H -0.01 0.11 -0.23 -0.55 8.60 7.93 1v1sA1 GLU 141 HA 0.02 0.02 0.45 -0.75 4.29 4.04 1v1sA1 GLU 141 HB2 -0.03 0.02 0.18 -0.04 2.09 2.21 1v1sA1 GLU 141 HB3 -0.02 0.11 -0.05 -0.04 1.99 1.99 1v1sA1 GLU 141 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 1v1sA1 GLU 141 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1v1sA1 ALA 142 H -0.02 0.04 -0.06 -0.55 8.40 7.81 1v1sA1 ALA 142 HA 0.08 0.14 0.35 -0.75 4.34 4.15 1v1sA1 ALA 142 HB3 -0.06 -0.00 0.05 -0.04 1.41 1.36 1v1sA1 ARG 143 H 0.03 0.77 -0.04 -0.55 8.46 8.67 1v1sA1 ARG 143 HA 0.21 -0.11 0.36 -0.75 4.34 4.05 1v1sA1 ARG 143 HB2 0.09 0.24 0.14 -0.04 1.90 2.33 1v1sA1 ARG 143 HB3 0.11 0.02 0.20 -0.04 1.80 2.09 1v1sA1 ARG 143 HG2 0.21 0.00 -0.11 -0.04 1.67 1.73 1v1sA1 ARG 143 HG3 0.45 -0.07 -0.06 -0.04 1.67 1.96 1v1sA1 ARG 143 HD2 0.53 0.02 -0.03 -0.04 3.22 3.70 1v1sA1 ARG 143 HD3 0.27 -0.03 -0.02 -0.04 3.22 3.40 1v1sA1 ALA 144 H 0.13 0.59 -0.27 -0.55 8.40 8.30 1v1sA1 ALA 144 HA 0.14 -0.03 0.43 -0.75 4.34 4.13 1v1sA1 ALA 144 HB3 0.08 0.02 0.20 -0.04 1.41 1.67 1v1sA1 PHE 145 H 0.28 0.92 0.08 -0.55 8.34 9.06 1v1sA1 PHE 145 HA 0.23 -0.15 0.28 -0.75 4.62 4.22 1v1sA1 PHE 145 HB2 0.06 -0.06 -0.34 -0.04 3.15 2.77 1v1sA1 PHE 145 HB3 0.10 0.21 0.12 -0.04 3.06 3.45 1v1sA1 PHE 145 HD2 0.12 0.08 -0.45 -0.04 7.28 6.98 1v1sA1 PHE 145 HE2 0.29 -0.05 -0.15 -0.04 7.38 7.43 1v1sA1 PHE 145 HZ 0.33 0.03 -0.17 -0.04 7.32 7.47 1v1sA1 SER 146 H 0.37 0.82 -0.18 -0.55 8.46 8.93 1v1sA1 SER 146 HA 0.11 -0.06 0.26 -0.75 4.49 4.04 1v1sA1 SER 146 HB2 0.41 0.10 0.06 -0.04 3.95 4.48 1v1sA1 SER 146 HB3 0.28 -0.08 -0.04 -0.04 3.93 4.05 1v1sA1 LEU 147 H 0.20 0.49 -0.09 -0.55 8.37 8.42 1v1sA1 LEU 147 HA 0.02 0.01 0.36 -0.75 4.35 4.00 1v1sA1 LEU 147 HB2 0.10 0.06 0.18 -0.04 1.64 1.94 1v1sA1 LEU 147 HB3 0.01 -0.02 0.05 -0.04 1.64 1.65 1v1sA1 LEU 147 HG 0.18 0.31 0.17 -0.04 1.64 2.26 1v1sA1 LEU 147 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.88 1v1sA1 LEU 147 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.54 1v1sA1 TRP 148 H 0.22 0.76 -0.05 -0.55 7.97 8.35 1v1sA1 TRP 148 HA -0.08 -0.03 0.36 -0.75 4.62 4.12 1v1sA1 TRP 148 HB2 -0.07 -0.01 0.11 -0.04 3.23 3.22 1v1sA1 TRP 148 HB3 -0.21 0.18 0.26 -0.04 3.23 3.41 1v1sA1 TRP 148 HD1 -0.08 0.03 0.03 -0.04 7.22 7.16 1v1sA1 TRP 148 HE1 -0.11 0.03 -0.01 -0.04 10.20 10.07 1v1sA1 TRP 148 HE3 -0.64 0.20 0.02 -0.04 7.59 7.13 1v1sA1 TRP 148 HZ2 -0.28 0.06 0.05 -0.04 7.44 7.23 1v1sA1 TRP 148 HZ3 -0.22 0.05 -0.05 -0.04 7.13 6.87 1v1sA1 TRP 148 HH2 -0.94 0.29 -0.01 -0.04 7.19 6.49 1v1sA1 ALA 149 H -0.19 0.93 -0.06 -0.55 8.40 8.53 1v1sA1 ALA 149 HA -1.06 -0.07 0.35 -0.75 4.34 2.81 1v1sA1 ALA 149 HB3 -0.42 0.01 0.01 -0.04 1.41 0.97 1v1sA1 MET 150 H -0.15 0.59 -0.01 -0.55 8.47 8.36 1v1sA1 MET 150 HA -0.13 0.04 0.52 -0.75 4.52 4.20 1v1sA1 MET 150 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 1v1sA1 MET 150 HB3 -0.03 -0.06 0.04 -0.04 2.03 1.94 1v1sA1 MET 150 HG2 -0.03 0.14 0.09 -0.04 2.63 2.80 1v1sA1 MET 150 HG3 -0.05 0.02 -0.07 -0.04 2.56 2.43 1v1sA1 MET 150 HE3 0.12 -0.04 -0.18 -0.04 2.10 1.96 1v1sA1 GLU 151 H -0.21 0.53 -0.25 -0.55 8.60 8.11 1v1sA1 GLU 151 HA -0.11 0.01 0.40 -0.75 4.29 3.84 1v1sA1 GLU 151 HB2 -0.12 0.25 0.18 -0.04 2.09 2.36 1v1sA1 GLU 151 HB3 -0.26 0.07 0.19 -0.04 1.99 1.96 1v1sA1 GLU 151 HG2 -0.07 -0.05 0.01 -0.04 2.34 2.19 1v1sA1 GLU 151 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 1v1sA1 GLU 152 H -0.54 0.57 -0.09 -0.55 8.60 8.00 1v1sA1 GLU 152 HA -0.25 -0.01 0.33 -0.75 4.29 3.61 1v1sA1 GLU 152 HB2 -1.12 0.09 0.13 -0.04 2.09 1.14 1v1sA1 GLU 152 HB3 -0.56 0.09 0.01 -0.04 1.99 1.50 1v1sA1 GLU 152 HG2 -0.47 -0.10 0.01 -0.04 2.34 1.74 1v1sA1 GLU 152 HG3 -0.22 0.02 -0.00 -0.04 2.34 2.10 1v1sA1 ALA 153 H -0.23 0.33 -0.28 -0.55 8.40 7.68 1v1sA1 ALA 153 HA -0.10 0.04 0.37 -0.75 4.34 3.90 1v1sA1 ALA 153 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1v1sA1 LYS 154 H -0.12 0.78 -0.05 -0.55 8.42 8.48 1v1sA1 LYS 154 HA -0.07 0.08 0.46 -0.75 4.32 4.04 1v1sA1 LYS 154 HB2 -0.07 0.05 0.19 -0.04 1.87 2.00 1v1sA1 LYS 154 HB3 -0.08 0.18 0.30 -0.04 1.79 2.14 1v1sA1 LYS 154 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.27 1v1sA1 LYS 154 HG3 -0.05 -0.06 -0.15 -0.04 1.46 1.16 1v1sA1 LYS 154 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1v1sA1 LYS 154 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1v1sA1 LYS 154 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.88 1v1sA1 LYS 154 HE3 -0.05 0.07 0.10 -0.04 2.99 3.07 1v1sA1 ARG 155 H -0.10 0.68 -0.03 -0.55 8.46 8.46 1v1sA1 ARG 155 HA -0.05 -0.04 0.35 -0.75 4.34 3.85 1v1sA1 ARG 155 HB2 -0.08 0.02 0.10 -0.04 1.90 1.90 1v1sA1 ARG 155 HB3 -0.10 0.16 0.09 -0.04 1.80 1.92 1v1sA1 ARG 155 HG2 -0.04 0.01 -0.03 -0.04 1.67 1.57 1v1sA1 ARG 155 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.60 1v1sA1 ARG 155 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 1v1sA1 ARG 155 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.08 1v1sA1 ARG 156 H -0.08 0.25 -0.97 -0.55 8.46 7.10 1v1sA1 ARG 156 HA -0.04 0.12 0.90 -0.75 4.34 4.57 1v1sA1 ARG 156 HB2 -0.05 0.16 0.01 -0.04 1.90 1.97 1v1sA1 ARG 156 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.72 1v1sA1 ARG 156 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.56 1v1sA1 ARG 156 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1v1sA1 ARG 156 HD2 0.01 -0.03 -0.26 -0.04 3.22 2.91 1v1sA1 ARG 156 HD3 0.02 -0.10 -0.07 -0.04 3.22 3.04 1v1sA1 GLY 157 H -0.06 0.70 -0.11 -0.55 8.43 8.41 1v1sA1 GLY 157 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.73 1v1sA1 GLY 157 HA3 -0.06 -0.04 0.45 -0.51 4.01 3.85 1v1sA1 VAL 158 H -0.08 0.69 -0.02 -0.55 8.24 8.28 1v1sA1 VAL 158 HA -0.14 0.33 0.76 -0.75 4.13 4.33 1v1sA1 VAL 158 HB -0.08 -0.21 -0.02 -0.04 2.12 1.76 1v1sA1 VAL 158 HG13 -0.07 0.01 -0.45 -0.04 0.97 0.42 1v1sA1 VAL 158 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.69 1v1sA1 ARG 159 H -0.37 0.64 0.26 -0.55 8.46 8.44 1v1sA1 ARG 159 HA -0.18 0.01 0.49 -0.75 4.34 3.90 1v1sA1 ARG 159 HB2 -1.53 0.11 0.25 -0.04 1.90 0.69 1v1sA1 ARG 159 HB3 -0.46 -0.14 0.00 -0.04 1.80 1.17 1v1sA1 ARG 159 HG2 -0.39 0.06 0.07 -0.04 1.67 1.37 1v1sA1 ARG 159 HG3 -0.93 0.05 0.09 -0.04 1.67 0.83 1v1sA1 ARG 159 HD2 -0.16 -0.03 0.02 -0.04 3.22 3.00 1v1sA1 ARG 159 HD3 -0.18 0.00 0.00 -0.04 3.22 3.01 1v1sA1 VAL 160 H -0.02 0.15 0.27 -0.55 8.24 8.09 1v1sA1 VAL 160 HA 0.07 0.23 1.03 -0.75 4.13 4.70 1v1sA1 VAL 160 HB 0.01 0.13 0.42 -0.04 2.12 2.64 1v1sA1 VAL 160 HG13 0.05 -0.04 -0.19 -0.04 0.97 0.74 1v1sA1 VAL 160 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 1v1sA1 SER 161 H 0.20 0.68 0.37 -0.55 8.46 9.17 1v1sA1 SER 161 HA 0.24 0.32 1.10 -0.75 4.49 5.40 1v1sA1 SER 161 HB2 0.40 0.03 -0.09 -0.04 3.95 4.25 1v1sA1 SER 161 HB3 0.42 -0.02 0.01 -0.04 3.93 4.30 1v1sA1 LEU 162 H 0.25 0.70 0.44 -0.55 8.37 9.21 1v1sA1 LEU 162 HA -0.03 0.32 1.23 -0.75 4.35 5.11 1v1sA1 LEU 162 HB2 0.09 0.07 -0.22 -0.04 1.64 1.54 1v1sA1 LEU 162 HB3 0.12 0.08 0.02 -0.04 1.64 1.82 1v1sA1 LEU 162 HG 0.15 -0.15 -0.42 -0.04 1.64 1.18 1v1sA1 LEU 162 HD13 0.09 -0.00 -0.38 -0.04 0.93 0.59 1v1sA1 LEU 162 HD23 0.19 0.02 -0.18 -0.04 0.89 0.87 1v1sA1 ASP 163 H 0.04 0.73 0.38 -0.55 8.40 9.00 1v1sA1 ASP 163 HA 0.32 0.18 1.04 -0.75 4.63 5.41 1v1sA1 ASP 163 HB2 0.20 0.07 0.03 -0.04 2.71 2.96 1v1sA1 ASP 163 HB3 0.17 -0.06 0.18 -0.04 2.70 2.95 1v1sA1 VAL 164 H 0.17 0.61 0.24 -0.55 8.24 8.71 1v1sA1 VAL 164 HA 0.14 0.10 0.32 -0.75 4.13 3.93 1v1sA1 VAL 164 HB 0.11 -0.22 0.21 -0.04 2.12 2.18 1v1sA1 VAL 164 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.89 1v1sA1 VAL 164 HG23 0.10 0.16 0.12 -0.04 0.95 1.29 1v1sA1 ASN 165 H 0.11 0.06 -0.11 -0.55 8.53 8.06 1v1sA1 ASN 165 HA 0.09 -0.03 0.27 -0.75 4.76 4.35 1v1sA1 ASN 165 HB2 0.08 0.05 -0.28 -0.04 2.88 2.69 1v1sA1 ASN 165 HB3 0.05 -0.01 0.11 -0.04 2.79 2.90 1v1sA1 ASN 165 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.94 1v1sA1 ASN 165 HD22 0.07 0.01 -0.04 -0.04 7.74 7.75 1v1sA1 TYR 166 H 0.22 -0.00 -0.09 -0.55 8.29 7.86 1v1sA1 TYR 166 HA 0.18 0.21 0.42 -0.75 4.56 4.61 1v1sA1 TYR 166 HB2 0.02 0.06 -0.04 -0.04 3.06 3.05 1v1sA1 TYR 166 HB3 0.03 -0.10 0.06 -0.04 2.98 2.93 1v1sA1 TYR 166 HD2 -0.07 -0.03 -0.17 -0.04 7.15 6.84 1v1sA1 TYR 166 HE2 -0.14 0.00 -0.33 -0.04 6.85 6.35 1v1sA1 ARG 167 H -0.10 0.31 0.14 -0.55 8.46 8.26 1v1sA1 ARG 167 HA -0.24 0.12 0.86 -0.75 4.34 4.32 1v1sA1 ARG 167 HB2 -0.16 0.10 0.20 -0.04 1.90 2.00 1v1sA1 ARG 167 HB3 -0.21 -0.12 0.07 -0.04 1.80 1.50 1v1sA1 ARG 167 HG2 -0.06 0.15 -0.14 -0.04 1.67 1.58 1v1sA1 ARG 167 HG3 -0.13 -0.01 -0.01 -0.04 1.67 1.48 1v1sA1 ARG 167 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1v1sA1 ARG 167 HD3 -0.08 -0.04 0.05 -0.04 3.22 3.11 1v1sA1 GLN 168 H -0.34 0.20 0.09 -0.55 8.47 7.87 1v1sA1 GLN 168 HA -0.29 0.28 0.44 -0.75 4.36 4.03 1v1sA1 GLN 168 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1v1sA1 GLN 168 HB3 0.13 0.06 0.07 -0.04 2.02 2.24 1v1sA1 GLN 168 HG2 0.56 0.02 0.01 -0.04 2.40 2.95 1v1sA1 GLN 168 HG3 0.05 -0.05 0.09 -0.04 2.39 2.43 1v1sA1 GLN 168 HE21 0.07 0.02 0.01 -0.04 6.97 7.03 1v1sA1 GLN 168 HE22 0.11 -0.03 0.01 -0.04 7.69 7.74 1v1sA1 THR 169 H -0.14 -0.05 -0.23 -0.55 8.28 7.31 1v1sA1 THR 169 HA -0.05 0.10 0.37 -0.75 4.39 4.05 1v1sA1 THR 169 HB -0.24 -0.09 0.03 -0.04 4.32 3.99 1v1sA1 THR 169 HG23 -0.24 0.01 -0.09 -0.04 1.22 0.86 1v1sA1 LEU 170 H -0.17 0.03 -0.29 -0.55 8.37 7.39 1v1sA1 LEU 170 HA -0.18 0.12 0.59 -0.75 4.35 4.12 1v1sA1 LEU 170 HB2 -0.43 0.00 0.10 -0.04 1.64 1.27 1v1sA1 LEU 170 HB3 -0.51 0.24 -0.02 -0.04 1.64 1.31 1v1sA1 LEU 170 HG -0.30 -0.19 0.01 -0.04 1.64 1.11 1v1sA1 LEU 170 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.52 1v1sA1 LEU 170 HD23 -0.33 0.02 -0.20 -0.04 0.89 0.34 1v1sA1 TRP 171 H 0.33 0.38 0.02 -0.55 7.97 8.15 1v1sA1 TRP 171 HA -0.00 0.14 0.53 -0.75 4.62 4.53 1v1sA1 TRP 171 HB2 0.05 -0.23 0.16 -0.04 3.23 3.18 1v1sA1 TRP 171 HB3 -0.00 0.25 -0.04 -0.04 3.23 3.39 1v1sA1 TRP 171 HD1 -0.18 0.18 0.07 -0.04 7.22 7.26 1v1sA1 TRP 171 HE1 -0.05 -0.10 0.00 -0.04 10.20 10.02 1v1sA1 TRP 171 HE3 0.04 -0.02 -0.12 -0.04 7.59 7.46 1v1sA1 TRP 171 HZ2 -0.18 0.11 -0.02 -0.04 7.44 7.30 1v1sA1 TRP 171 HZ3 0.11 0.03 -0.16 -0.04 7.13 7.07 1v1sA1 TRP 171 HH2 -0.57 -0.01 -0.15 -0.04 7.19 6.42 1v1sA1 SER 172 H 0.24 0.10 0.19 -0.55 8.46 8.45 1v1sA1 SER 172 HA 0.16 0.25 0.62 -0.75 4.49 4.76 1v1sA1 SER 172 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 1v1sA1 SER 172 HB3 0.07 0.12 0.16 -0.04 3.93 4.24 1v1sA1 PRO 173 HA -0.55 0.07 0.38 -0.51 4.44 3.83 1v1sA1 PRO 173 HB2 -0.22 0.03 0.09 -0.04 2.28 2.14 1v1sA1 PRO 173 HB3 -0.37 0.18 0.15 -0.04 2.02 1.94 1v1sA1 PRO 173 HG2 -0.16 0.09 0.13 -0.04 2.03 2.05 1v1sA1 PRO 173 HG3 -0.46 0.03 0.08 -0.04 2.03 1.64 1v1sA1 PRO 173 HD2 -0.06 0.10 0.26 -0.04 3.68 3.94 1v1sA1 PRO 173 HD3 0.08 0.21 0.29 -0.04 3.65 4.19 1v1sA1 GLU 174 H -0.13 0.08 -0.25 -0.55 8.60 7.76 1v1sA1 GLU 174 HA -0.16 0.17 0.46 -0.75 4.29 4.00 1v1sA1 GLU 174 HB2 -0.06 -0.07 0.09 -0.04 2.09 2.01 1v1sA1 GLU 174 HB3 -0.07 0.08 0.02 -0.04 1.99 1.97 1v1sA1 GLU 174 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1v1sA1 GLU 174 HG3 -0.10 0.06 0.02 -0.04 2.34 2.27 1v1sA1 GLU 175 H -0.11 0.04 -0.11 -0.55 8.60 7.87 1v1sA1 GLU 175 HA -0.03 0.08 0.36 -0.75 4.29 3.94 1v1sA1 GLU 175 HB2 -0.10 0.07 0.14 -0.04 2.09 2.16 1v1sA1 GLU 175 HB3 0.27 0.08 -0.03 -0.04 1.99 2.27 1v1sA1 GLU 175 HG2 0.15 0.07 0.06 -0.04 2.34 2.57 1v1sA1 GLU 175 HG3 0.05 -0.10 0.10 -0.04 2.34 2.35 1v1sA1 ALA 176 H -0.67 0.57 -0.22 -0.55 8.40 7.53 1v1sA1 ALA 176 HA -1.42 0.04 0.32 -0.75 4.34 2.53 1v1sA1 ALA 176 HB3 -0.56 0.02 -0.02 -0.04 1.41 0.80 1v1sA1 ARG 177 H -0.29 0.53 -0.26 -0.55 8.46 7.88 1v1sA1 ARG 177 HA -0.08 -0.04 0.35 -0.75 4.34 3.83 1v1sA1 ARG 177 HB2 -0.22 0.14 0.37 -0.04 1.90 2.16 1v1sA1 ARG 177 HB3 -0.15 -0.03 0.02 -0.04 1.80 1.59 1v1sA1 ARG 177 HG2 -0.39 -0.05 0.06 -0.04 1.67 1.25 1v1sA1 ARG 177 HG3 -0.37 -0.04 0.12 -0.04 1.67 1.33 1v1sA1 ARG 177 HD2 -0.28 -0.08 0.03 -0.04 3.22 2.85 1v1sA1 ARG 177 HD3 -0.59 0.10 0.08 -0.04 3.22 2.77 1v1sA1 GLY 178 H -0.11 0.76 -0.07 -0.55 8.43 8.47 1v1sA1 GLY 178 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1v1sA1 GLY 178 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 1v1sA1 PHE 179 H 0.08 0.71 -0.13 -0.55 8.34 8.44 1v1sA1 PHE 179 HA 0.09 -0.00 0.35 -0.75 4.62 4.31 1v1sA1 PHE 179 HB2 0.21 0.01 0.08 -0.04 3.15 3.41 1v1sA1 PHE 179 HB3 -0.00 0.10 0.18 -0.04 3.06 3.30 1v1sA1 PHE 179 HD2 0.24 0.01 -0.16 -0.04 7.28 7.32 1v1sA1 PHE 179 HE2 0.15 0.03 -0.07 -0.04 7.38 7.44 1v1sA1 PHE 179 HZ 0.12 -0.02 -0.11 -0.04 7.32 7.28 1v1sA1 LEU 180 H 0.22 0.62 -0.01 -0.55 8.37 8.65 1v1sA1 LEU 180 HA 0.18 -0.05 0.37 -0.75 4.35 4.10 1v1sA1 LEU 180 HB2 0.11 0.14 0.12 -0.04 1.64 1.98 1v1sA1 LEU 180 HB3 0.12 -0.04 -0.05 -0.04 1.64 1.63 1v1sA1 LEU 180 HG 0.18 0.26 0.06 -0.04 1.64 2.10 1v1sA1 LEU 180 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.88 1v1sA1 LEU 180 HD23 0.28 -0.03 -0.05 -0.04 0.89 1.05 1v1sA1 GLU 181 H 0.03 0.67 -0.10 -0.55 8.60 8.65 1v1sA1 GLU 181 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1v1sA1 GLU 181 HB2 -0.01 0.11 0.10 -0.04 2.09 2.26 1v1sA1 GLU 181 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1v1sA1 GLU 181 HG2 0.06 -0.01 0.01 -0.04 2.34 2.35 1v1sA1 GLU 181 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 1v1sA1 ARG 182 H -0.09 0.42 -0.37 -0.55 8.46 7.87 1v1sA1 ARG 182 HA -0.07 0.04 0.55 -0.75 4.34 4.10 1v1sA1 ARG 182 HB2 -0.09 0.00 0.11 -0.04 1.90 1.88 1v1sA1 ARG 182 HB3 -0.26 0.15 0.15 -0.04 1.80 1.81 1v1sA1 ARG 182 HG2 -0.11 -0.00 -0.01 -0.04 1.67 1.51 1v1sA1 ARG 182 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.57 1v1sA1 ARG 182 HD2 -0.07 -0.00 -0.02 -0.04 3.22 3.09 1v1sA1 ARG 182 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.98 1v1sA1 ALA 183 H -0.19 0.29 -0.07 -0.55 8.40 7.89 1v1sA1 ALA 183 HA -0.14 0.10 0.70 -0.75 4.34 4.26 1v1sA1 ALA 183 HB3 -0.22 -0.04 -0.05 -0.04 1.41 1.06 1v1sA1 LEU 184 H -0.01 0.89 0.15 -0.55 8.37 8.85 1v1sA1 LEU 184 HA 0.02 -0.10 0.29 -0.75 4.35 3.81 1v1sA1 LEU 184 HB2 0.02 -0.09 0.03 -0.04 1.64 1.56 1v1sA1 LEU 184 HB3 0.00 0.12 0.04 -0.04 1.64 1.77 1v1sA1 LEU 184 HG -0.00 0.07 -0.20 -0.04 1.64 1.46 1v1sA1 LEU 184 HD13 -0.00 -0.00 -0.26 -0.04 0.93 0.62 1v1sA1 LEU 184 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.71 1v1sA1 PRO 185 HA -0.01 0.03 0.37 -0.51 4.44 4.32 1v1sA1 PRO 185 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 1v1sA1 PRO 185 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1v1sA1 PRO 185 HG2 -0.03 0.07 -0.01 -0.04 2.03 2.02 1v1sA1 PRO 185 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.98 1v1sA1 PRO 185 HD2 -0.04 0.13 -0.83 -0.04 3.68 2.90 1v1sA1 PRO 185 HD3 -0.02 0.13 -0.18 -0.04 3.65 3.54 1v1sA1 GLY 186 H -0.02 0.50 -0.26 -0.55 8.43 8.11 1v1sA1 GLY 186 HA2 -0.02 0.10 0.61 -0.51 4.01 4.18 1v1sA1 GLY 186 HA3 -0.03 -0.07 0.30 -0.51 4.01 3.70 1v1sA1 VAL 187 H 0.00 0.81 -0.22 -0.55 8.24 8.29 1v1sA1 VAL 187 HA 0.03 0.08 0.89 -0.75 4.13 4.38 1v1sA1 VAL 187 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1v1sA1 VAL 187 HG13 0.06 -0.05 -0.21 -0.04 0.97 0.73 1v1sA1 VAL 187 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 1v1sA1 ASP 188 H 0.05 0.42 0.41 -0.55 8.40 8.73 1v1sA1 ASP 188 HA 0.01 0.19 0.90 -0.75 4.63 4.97 1v1sA1 ASP 188 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1v1sA1 ASP 188 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 1v1sA1 LEU 189 H 0.09 0.49 0.36 -0.55 8.37 8.77 1v1sA1 LEU 189 HA 0.01 0.40 1.05 -0.75 4.35 5.06 1v1sA1 LEU 189 HB2 0.19 0.04 -0.18 -0.04 1.64 1.66 1v1sA1 LEU 189 HB3 0.20 -0.10 0.09 -0.04 1.64 1.79 1v1sA1 LEU 189 HG -0.25 -0.12 -0.27 -0.04 1.64 0.95 1v1sA1 LEU 189 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 1v1sA1 LEU 189 HD23 0.16 0.00 -0.15 -0.04 0.89 0.85 1v1sA1 LEU 190 H -0.09 0.73 0.38 -0.55 8.37 8.85 1v1sA1 LEU 190 HA 0.08 0.20 1.31 -0.75 4.35 5.18 1v1sA1 LEU 190 HB2 0.02 0.04 -0.10 -0.04 1.64 1.57 1v1sA1 LEU 190 HB3 -0.03 0.03 0.13 -0.04 1.64 1.73 1v1sA1 LEU 190 HG 0.03 -0.08 -0.37 -0.04 1.64 1.17 1v1sA1 LEU 190 HD13 0.12 0.09 0.14 -0.04 0.93 1.25 1v1sA1 LEU 190 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77 1v1sA1 PHE 191 H 0.31 0.71 0.44 -0.55 8.34 9.25 1v1sA1 PHE 191 HA 0.05 0.25 1.03 -0.75 4.62 5.20 1v1sA1 PHE 191 HB2 0.13 -0.10 0.20 -0.04 3.15 3.33 1v1sA1 PHE 191 HB3 0.11 -0.06 0.02 -0.04 3.06 3.10 1v1sA1 PHE 191 HD2 0.16 0.01 -0.16 -0.04 7.28 7.25 1v1sA1 PHE 191 HE2 -0.06 0.04 -0.16 -0.04 7.38 7.16 1v1sA1 PHE 191 HZ 0.09 0.10 -0.13 -0.04 7.32 7.34 1v1sA1 LEU 192 H 0.12 0.74 0.47 -0.55 8.37 9.16 1v1sA1 LEU 192 HA 0.08 -0.07 0.85 -0.75 4.35 4.47 1v1sA1 LEU 192 HB2 0.02 0.08 -0.20 -0.04 1.64 1.49 1v1sA1 LEU 192 HB3 -0.03 0.15 -0.06 -0.04 1.64 1.65 1v1sA1 LEU 192 HG -0.05 0.03 -0.26 -0.04 1.64 1.31 1v1sA1 LEU 192 HD13 0.02 -0.25 0.10 -0.04 0.93 0.76 1v1sA1 LEU 192 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 1v1sA1 SER 193 H 0.02 0.08 0.23 -0.55 8.46 8.25 1v1sA1 SER 193 HA -0.05 0.37 1.04 -0.75 4.49 5.09 1v1sA1 SER 193 HB2 -0.04 0.04 0.15 -0.04 3.95 4.07 1v1sA1 SER 193 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1v1sA1 GLU 194 H -0.08 0.40 0.27 -0.55 8.60 8.65 1v1sA1 GLU 194 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1v1sA1 GLU 194 HB2 -0.09 -0.05 0.21 -0.04 2.09 2.12 1v1sA1 GLU 194 HB3 -0.07 0.02 -0.00 -0.04 1.99 1.90 1v1sA1 GLU 194 HG2 -0.13 -0.00 0.03 -0.04 2.34 2.19 1v1sA1 GLU 194 HG3 -0.17 0.16 0.08 -0.04 2.34 2.36 1v1sA1 GLU 195 H -0.03 0.13 -0.02 -0.55 8.60 8.13 1v1sA1 GLU 195 HA -0.01 0.12 0.35 -0.75 4.29 3.99 1v1sA1 GLU 195 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 1v1sA1 GLU 195 HB3 0.01 0.09 0.00 -0.04 1.99 2.05 1v1sA1 GLU 195 HG2 -0.00 0.09 0.04 -0.04 2.34 2.42 1v1sA1 GLU 195 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 1v1sA1 GLU 196 H 0.01 0.01 -0.34 -0.55 8.60 7.74 1v1sA1 GLU 196 HA 0.02 0.08 0.33 -0.75 4.29 3.96 1v1sA1 GLU 196 HB2 0.03 0.08 0.13 -0.04 2.09 2.29 1v1sA1 GLU 196 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 1v1sA1 GLU 196 HG2 0.11 0.10 0.03 -0.04 2.34 2.54 1v1sA1 GLU 196 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 1v1sA1 ALA 197 H -0.01 0.41 -0.24 -0.55 8.40 8.01 1v1sA1 ALA 197 HA 0.06 0.06 0.24 -0.75 4.34 3.95 1v1sA1 ALA 197 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1v1sA1 GLU 198 H -0.00 0.71 -0.14 -0.55 8.60 8.62 1v1sA1 GLU 198 HA 0.02 -0.03 -0.12 -0.75 4.29 3.41 1v1sA1 GLU 198 HB2 -0.01 0.05 0.14 -0.04 2.09 2.22 1v1sA1 GLU 198 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.94 1v1sA1 GLU 198 HG2 -0.00 0.24 0.12 -0.04 2.34 2.65 1v1sA1 GLU 198 HG3 -0.01 -0.18 0.01 -0.04 2.34 2.12 1v1sA1 LEU 199 H -0.01 0.93 -0.01 -0.55 8.37 8.73 1v1sA1 LEU 199 HA -0.06 0.02 0.36 -0.75 4.35 3.92 1v1sA1 LEU 199 HB2 -0.03 0.21 0.10 -0.04 1.64 1.88 1v1sA1 LEU 199 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1v1sA1 LEU 199 HG -0.03 -0.00 0.06 -0.04 1.64 1.63 1v1sA1 LEU 199 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.87 1v1sA1 LEU 199 HD23 -0.16 -0.00 0.07 -0.04 0.89 0.76 1v1sA1 LEU 200 H 0.01 0.22 -0.67 -0.55 8.37 7.38 1v1sA1 LEU 200 HA -0.24 0.17 1.00 -0.75 4.35 4.52 1v1sA1 LEU 200 HB2 0.10 0.12 0.00 -0.04 1.64 1.82 1v1sA1 LEU 200 HB3 -0.19 -0.01 0.07 -0.04 1.64 1.47 1v1sA1 LEU 200 HG -0.37 0.07 -0.31 -0.04 1.64 0.99 1v1sA1 LEU 200 HD13 -0.22 0.02 -0.07 -0.04 0.93 0.61 1v1sA1 LEU 200 HD23 -0.36 0.00 0.04 -0.04 0.89 0.53 1v1sA1 PHE 201 H 0.09 0.30 -0.04 -0.55 8.34 8.13 1v1sA1 PHE 201 HA -0.06 0.18 0.73 -0.75 4.62 4.72 1v1sA1 PHE 201 HB2 -0.05 0.18 0.05 -0.04 3.15 3.29 1v1sA1 PHE 201 HB3 -0.04 -0.17 0.17 -0.04 3.06 2.97 1v1sA1 PHE 201 HD2 -0.05 -0.06 -0.23 -0.04 7.28 6.90 1v1sA1 PHE 201 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1v1sA1 PHE 201 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 1v1sA1 GLY 202 H -0.01 0.33 0.06 -0.55 8.43 8.27 1v1sA1 GLY 202 HA2 -0.01 0.05 0.44 -0.51 4.01 3.98 1v1sA1 GLY 202 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 1v1sA1 ARG 203 H 0.07 0.70 -0.10 -0.55 8.46 8.58 1v1sA1 ARG 203 HA 0.02 0.22 0.98 -0.75 4.34 4.81 1v1sA1 ARG 203 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 1v1sA1 ARG 203 HB3 0.03 -0.26 0.05 -0.04 1.80 1.57 1v1sA1 ARG 203 HG2 0.01 0.01 0.06 -0.04 1.67 1.72 1v1sA1 ARG 203 HG3 0.02 0.09 -0.19 -0.04 1.67 1.55 1v1sA1 ARG 203 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1v1sA1 ARG 203 HD3 0.02 0.06 -0.01 -0.04 3.22 3.24 1v1sA1 VAL 204 H 0.00 0.24 0.08 -0.55 8.24 8.01 1v1sA1 VAL 204 HA -0.04 0.04 0.23 -0.75 4.13 3.61 1v1sA1 VAL 204 HB -0.01 0.07 -0.04 -0.04 2.12 2.10 1v1sA1 VAL 204 HG13 -0.08 0.01 0.01 -0.04 0.97 0.88 1v1sA1 VAL 204 HG23 -0.03 0.02 0.06 -0.04 0.95 0.95 1v1sA1 GLU 205 H 0.02 -0.11 -0.79 -0.55 8.60 7.17 1v1sA1 GLU 205 HA 0.02 0.20 0.55 -0.75 4.29 4.31 1v1sA1 GLU 205 HB2 0.03 -0.09 0.05 -0.04 2.09 2.04 1v1sA1 GLU 205 HB3 0.03 0.08 -0.08 -0.04 1.99 1.98 1v1sA1 GLU 205 HG2 0.05 0.06 -0.04 -0.04 2.34 2.38 1v1sA1 GLU 205 HG3 0.08 0.04 -0.08 -0.04 2.34 2.34 1v1sA1 GLU 206 H 0.03 0.06 0.02 -0.55 8.60 8.16 1v1sA1 GLU 206 HA 0.02 0.07 0.38 -0.75 4.29 4.01 1v1sA1 GLU 206 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 1v1sA1 GLU 206 HB3 0.15 0.19 0.26 -0.04 1.99 2.54 1v1sA1 GLU 206 HG2 0.13 0.02 0.04 -0.04 2.34 2.50 1v1sA1 GLU 206 HG3 0.36 0.02 -0.14 -0.04 2.34 2.53 1v1sA1 ALA 207 H -0.05 0.43 -0.18 -0.55 8.40 8.05 1v1sA1 ALA 207 HA -1.58 0.04 0.29 -0.75 4.34 2.33 1v1sA1 ALA 207 HB3 -0.30 0.03 -0.04 -0.04 1.41 1.06 1v1sA1 LEU 208 H -0.18 0.22 -0.53 -0.55 8.37 7.34 1v1sA1 LEU 208 HA -0.24 0.07 0.22 -0.75 4.35 3.65 1v1sA1 LEU 208 HB2 -0.08 0.16 0.04 -0.04 1.64 1.72 1v1sA1 LEU 208 HB3 -0.15 -0.00 -0.09 -0.04 1.64 1.36 1v1sA1 LEU 208 HG -0.15 0.18 0.08 -0.04 1.64 1.72 1v1sA1 LEU 208 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 1v1sA1 LEU 208 HD23 -0.50 -0.02 -0.08 -0.04 0.89 0.24 1v1sA1 ARG 209 H -0.09 0.27 -0.22 -0.55 8.46 7.87 1v1sA1 ARG 209 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1v1sA1 ARG 209 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.87 1v1sA1 ARG 209 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 1v1sA1 ARG 209 HG2 0.00 0.02 -0.14 -0.04 1.67 1.51 1v1sA1 ARG 209 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 1v1sA1 ARG 209 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1v1sA1 ARG 209 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1v1sA1 ALA 210 H -0.13 0.56 -0.11 -0.55 8.40 8.17 1v1sA1 ALA 210 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1v1sA1 ALA 210 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1v1sA1 LEU 211 H -0.32 0.75 -0.01 -0.55 8.37 8.25 1v1sA1 LEU 211 HA -0.07 0.13 0.60 -0.75 4.35 4.25 1v1sA1 LEU 211 HB2 -0.23 -0.01 0.11 -0.04 1.64 1.47 1v1sA1 LEU 211 HB3 -0.09 -0.06 0.02 -0.04 1.64 1.47 1v1sA1 LEU 211 HG -0.56 0.04 0.01 -0.04 1.64 1.09 1v1sA1 LEU 211 HD13 -0.09 -0.04 -0.07 -0.04 0.93 0.69 1v1sA1 LEU 211 HD23 0.06 0.02 -0.26 -0.04 0.89 0.67 1v1sA1 SER 212 H -0.05 0.39 -0.21 -0.55 8.46 8.05 1v1sA1 SER 212 HA -0.05 0.14 0.73 -0.75 4.49 4.55 1v1sA1 SER 212 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1v1sA1 SER 212 HB3 -0.03 0.14 -0.00 -0.04 3.93 4.00 1v1sA1 ALA 213 H -0.04 0.20 -0.10 -0.55 8.40 7.92 1v1sA1 ALA 213 HA -0.00 0.22 0.56 -0.75 4.34 4.36 1v1sA1 ALA 213 HB3 -0.01 -0.00 -0.16 -0.04 1.41 1.20 1v1sA1 PRO 214 HA 0.02 -0.05 0.43 -0.51 4.44 4.33 1v1sA1 PRO 214 HB2 0.02 0.23 0.29 -0.04 2.28 2.79 1v1sA1 PRO 214 HB3 0.02 -0.08 0.18 -0.04 2.02 2.09 1v1sA1 PRO 214 HG2 0.00 0.04 0.22 -0.04 2.03 2.26 1v1sA1 PRO 214 HG3 0.00 -0.02 0.18 -0.04 2.03 2.15 1v1sA1 PRO 214 HD2 0.01 0.24 0.29 -0.04 3.68 4.18 1v1sA1 PRO 214 HD3 0.00 0.16 0.29 -0.04 3.65 4.06 1v1sA1 GLU 215 H 0.02 0.37 -0.18 -0.55 8.60 8.26 1v1sA1 GLU 215 HA 0.07 0.37 0.98 -0.75 4.29 4.95 1v1sA1 GLU 215 HB2 0.06 0.00 -0.11 -0.04 2.09 2.01 1v1sA1 GLU 215 HB3 0.05 -0.00 0.16 -0.04 1.99 2.16 1v1sA1 GLU 215 HG2 0.07 -0.11 -0.19 -0.04 2.34 2.07 1v1sA1 GLU 215 HG3 0.10 0.02 -0.06 -0.04 2.34 2.36 1v1sA1 VAL 216 H 0.08 0.39 0.28 -0.55 8.24 8.45 1v1sA1 VAL 216 HA -0.11 0.16 1.09 -0.75 4.13 4.51 1v1sA1 VAL 216 HB -0.13 -0.01 0.11 -0.04 2.12 2.04 1v1sA1 VAL 216 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.65 1v1sA1 VAL 216 HG23 -0.05 0.10 -0.16 -0.04 0.95 0.79 1v1sA1 VAL 217 H -0.20 0.84 0.44 -0.55 8.24 8.77 1v1sA1 VAL 217 HA 0.05 0.34 1.29 -0.75 4.13 5.06 1v1sA1 VAL 217 HB -0.28 -0.09 0.10 -0.04 2.12 1.81 1v1sA1 VAL 217 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 1v1sA1 VAL 217 HG23 -0.61 -0.00 -0.19 -0.04 0.95 0.11 1v1sA1 LEU 218 H 0.13 0.71 0.33 -0.55 8.37 8.99 1v1sA1 LEU 218 HA -0.02 0.33 1.23 -0.75 4.35 5.13 1v1sA1 LEU 218 HB2 -0.12 0.04 -0.08 -0.04 1.64 1.44 1v1sA1 LEU 218 HB3 0.04 -0.00 0.16 -0.04 1.64 1.80 1v1sA1 LEU 218 HG -0.16 -0.04 -0.56 -0.04 1.64 0.84 1v1sA1 LEU 218 HD13 -0.09 0.05 -0.27 -0.04 0.93 0.59 1v1sA1 LEU 218 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1v1sA1 LYS 219 H -0.03 0.90 0.48 -0.55 8.42 9.22 1v1sA1 LYS 219 HA -0.23 0.15 0.58 -0.75 4.32 4.08 1v1sA1 LYS 219 HB2 -0.11 -0.23 0.15 -0.04 1.87 1.65 1v1sA1 LYS 219 HB3 -0.28 0.04 0.08 -0.04 1.79 1.59 1v1sA1 LYS 219 HG2 -0.13 0.08 -0.07 -0.04 1.46 1.30 1v1sA1 LYS 219 HG3 0.04 0.16 -0.02 -0.04 1.46 1.60 1v1sA1 LYS 219 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.48 1v1sA1 LYS 219 HD3 0.08 0.09 -0.05 -0.04 1.68 1.75 1v1sA1 LYS 219 HE2 0.09 -0.02 -0.27 -0.04 2.99 2.75 1v1sA1 LYS 219 HE3 -0.00 -0.11 -0.11 -0.04 2.99 2.73 1v1sA1 ARG 220 H -0.20 0.56 0.17 -0.55 8.46 8.44 1v1sA1 ARG 220 HA -0.17 -0.03 0.87 -0.75 4.34 4.26 1v1sA1 ARG 220 HB2 -0.28 0.15 -0.13 -0.04 1.90 1.59 1v1sA1 ARG 220 HB3 -0.30 -0.05 0.04 -0.04 1.80 1.44 1v1sA1 ARG 220 HG2 -0.37 -0.05 -0.33 -0.04 1.67 0.88 1v1sA1 ARG 220 HG3 -0.29 0.12 -0.25 -0.04 1.67 1.21 1v1sA1 ARG 220 HD2 -1.03 -0.03 -0.09 -0.04 3.22 2.02 1v1sA1 ARG 220 HD3 -0.79 0.10 -0.20 -0.04 3.22 2.29 1v1sA1 GLY 221 H -0.12 0.01 -0.07 -0.55 8.43 7.70 1v1sA1 GLY 221 HA2 -0.08 0.02 0.34 -0.51 4.01 3.78 1v1sA1 GLY 221 HA3 -0.08 0.02 0.43 -0.51 4.01 3.87 1v1sA1 ALA 222 H -0.04 0.12 0.22 -0.55 8.40 8.15 1v1sA1 ALA 222 HA -0.00 0.12 0.66 -0.75 4.34 4.37 1v1sA1 ALA 222 HB3 0.00 0.06 0.19 -0.04 1.41 1.62 1v1sA1 LYS 223 H -0.08 0.40 -0.27 -0.55 8.42 7.91 1v1sA1 LYS 223 HA -0.05 0.08 0.57 -0.75 4.32 4.17 1v1sA1 LYS 223 HB2 -0.15 0.09 0.11 -0.04 1.87 1.88 1v1sA1 LYS 223 HB3 -0.08 -0.02 0.15 -0.04 1.79 1.80 1v1sA1 LYS 223 HG2 -0.05 0.00 -0.03 -0.04 1.46 1.34 1v1sA1 LYS 223 HG3 -0.07 -0.06 0.05 -0.04 1.46 1.34 1v1sA1 LYS 223 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1v1sA1 LYS 223 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 1v1sA1 LYS 223 HE2 -0.18 0.05 0.01 -0.04 2.99 2.83 1v1sA1 LYS 223 HE3 -0.11 -0.03 -0.01 -0.04 2.99 2.80 1v1sA1 GLY 224 H -0.04 0.11 -0.72 -0.55 8.43 7.24 1v1sA1 GLY 224 HA2 0.01 0.18 -0.07 -0.51 4.01 3.61 1v1sA1 GLY 224 HA3 0.00 0.24 0.29 -0.51 4.01 4.03 1v1sA1 ALA 225 H 0.06 0.33 0.32 -0.55 8.40 8.56 1v1sA1 ALA 225 HA -0.22 0.07 0.48 -0.75 4.34 3.92 1v1sA1 ALA 225 HB3 0.02 0.04 -0.10 -0.04 1.41 1.33 1v1sA1 TRP 226 H 0.15 0.40 0.30 -0.55 7.97 8.27 1v1sA1 TRP 226 HA 0.07 0.31 1.17 -0.75 4.62 5.42 1v1sA1 TRP 226 HB2 0.44 -0.08 0.06 -0.04 3.23 3.61 1v1sA1 TRP 226 HB3 0.15 0.11 -0.09 -0.04 3.23 3.36 1v1sA1 TRP 226 HD1 0.03 0.14 0.09 -0.04 7.22 7.44 1v1sA1 TRP 226 HE1 0.01 0.00 -0.02 -0.04 10.20 10.16 1v1sA1 TRP 226 HE3 0.39 0.01 -0.08 -0.04 7.59 7.87 1v1sA1 TRP 226 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 1v1sA1 TRP 226 HZ3 0.11 -0.02 -0.06 -0.04 7.13 7.11 1v1sA1 TRP 226 HH2 0.04 -0.03 -0.04 -0.04 7.19 7.12 1v1sA1 ALA 227 H 0.18 0.87 0.28 -0.55 8.40 9.18 1v1sA1 ALA 227 HA 0.23 0.16 0.94 -0.75 4.34 4.92 1v1sA1 ALA 227 HB3 0.13 -0.03 -0.01 -0.04 1.41 1.46 1v1sA1 PHE 228 H 0.36 0.48 0.26 -0.55 8.34 8.89 1v1sA1 PHE 228 HA 0.01 0.40 1.19 -0.75 4.62 5.47 1v1sA1 PHE 228 HB2 0.01 -0.02 0.29 -0.04 3.15 3.39 1v1sA1 PHE 228 HB3 0.00 0.03 0.05 -0.04 3.06 3.11 1v1sA1 PHE 228 HD2 0.05 -0.01 -0.30 -0.04 7.28 6.98 1v1sA1 PHE 228 HE2 0.23 -0.07 -0.18 -0.04 7.38 7.32 1v1sA1 PHE 228 HZ 0.42 -0.06 -0.10 -0.04 7.32 7.54 1v1sA1 VAL 229 H -0.00 0.33 0.07 -0.55 8.24 8.09 1v1sA1 VAL 229 HA 0.07 0.40 1.09 -0.75 4.13 4.94 1v1sA1 VAL 229 HB 0.04 -0.01 -0.03 -0.04 2.12 2.07 1v1sA1 VAL 229 HG13 0.07 0.03 0.10 -0.04 0.97 1.12 1v1sA1 VAL 229 HG23 0.08 -0.04 -0.23 -0.04 0.95 0.72 1v1sA1 ASP 230 H 0.03 0.33 0.22 -0.55 8.40 8.43 1v1sA1 ASP 230 HA 0.01 0.08 0.40 -0.75 4.63 4.36 1v1sA1 ASP 230 HB2 -0.01 0.09 0.09 -0.04 2.71 2.85 1v1sA1 ASP 230 HB3 -0.00 0.02 0.18 -0.04 2.70 2.85 1v1sA1 GLY 231 H 0.02 0.16 -0.10 -0.55 8.43 7.96 1v1sA1 GLY 231 HA2 0.01 0.03 0.23 -0.51 4.01 3.78 1v1sA1 GLY 231 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1v1sA1 ARG 232 H -0.04 0.29 -1.31 -0.55 8.46 6.85 1v1sA1 ARG 232 HA -0.13 0.07 0.72 -0.75 4.34 4.25 1v1sA1 ARG 232 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 1v1sA1 ARG 232 HB3 -0.06 0.17 0.17 -0.04 1.80 2.03 1v1sA1 ARG 232 HG2 -0.12 -0.15 0.04 -0.04 1.67 1.40 1v1sA1 ARG 232 HG3 -0.09 0.00 0.08 -0.04 1.67 1.62 1v1sA1 ARG 232 HD2 -0.04 0.03 0.04 -0.04 3.22 3.21 1v1sA1 ARG 232 HD3 -0.04 0.01 0.03 -0.04 3.22 3.18 1v1sA1 ARG 233 H -0.26 0.10 0.07 -0.55 8.46 7.82 1v1sA1 ARG 233 HA -0.66 0.50 1.00 -0.75 4.34 4.43 1v1sA1 ARG 233 HB2 -0.59 -0.06 0.19 -0.04 1.90 1.40 1v1sA1 ARG 233 HB3 -1.04 -0.02 0.04 -0.04 1.80 0.74 1v1sA1 ARG 233 HG2 -0.96 0.13 -0.27 -0.04 1.67 0.52 1v1sA1 ARG 233 HG3 -0.39 0.02 -0.26 -0.04 1.67 0.99 1v1sA1 ARG 233 HD2 -0.42 -0.01 -0.09 -0.04 3.22 2.66 1v1sA1 ARG 233 HD3 -0.13 0.01 -0.09 -0.04 3.22 2.96 1v1sA1 VAL 234 H -0.15 0.18 0.12 -0.55 8.24 7.84 1v1sA1 VAL 234 HA -0.13 0.08 0.58 -0.75 4.13 3.90 1v1sA1 VAL 234 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 1v1sA1 VAL 234 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 1v1sA1 VAL 234 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 1v1sA1 GLU 235 H -0.03 0.13 0.26 -0.55 8.60 8.42 1v1sA1 GLU 235 HA 0.47 0.24 1.07 -0.75 4.29 5.31 1v1sA1 GLU 235 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1v1sA1 GLU 235 HB3 0.08 -0.05 0.14 -0.04 1.99 2.12 1v1sA1 GLU 235 HG2 0.25 0.13 -0.02 -0.04 2.34 2.66 1v1sA1 GLU 235 HG3 0.77 0.05 0.15 -0.04 2.34 3.26 1v1sA1 GLY 236 H 0.27 0.67 0.38 -0.55 8.43 9.21 1v1sA1 GLY 236 HA2 0.13 0.13 0.77 -0.51 4.01 4.53 1v1sA1 GLY 236 HA3 0.18 -0.01 0.22 -0.51 4.01 3.90 1v1sA1 SER 237 H 0.08 0.10 0.08 -0.55 8.46 8.17 1v1sA1 SER 237 HA -0.09 0.03 0.43 -0.75 4.49 4.11 1v1sA1 SER 237 HB2 -0.07 0.00 0.11 -0.04 3.95 3.95 1v1sA1 SER 237 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.89 1v1sA1 ALA 238 H -0.15 0.09 0.21 -0.55 8.40 8.00 1v1sA1 ALA 238 HA -0.06 -0.09 0.59 -0.75 4.34 4.02 1v1sA1 ALA 238 HB3 -0.06 0.08 0.11 -0.04 1.41 1.50 1v1sA1 PHE 239 H 0.07 0.22 0.27 -0.55 8.34 8.35 1v1sA1 PHE 239 HA 0.01 0.20 1.12 -0.75 4.62 5.20 1v1sA1 PHE 239 HB2 0.01 -0.02 0.07 -0.04 3.15 3.16 1v1sA1 PHE 239 HB3 0.01 -0.05 -0.05 -0.04 3.06 2.93 1v1sA1 PHE 239 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.13 1v1sA1 PHE 239 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.30 1v1sA1 PHE 239 HZ 0.05 0.02 -0.07 -0.04 7.32 7.28 1v1sA1 ALA 240 H 0.16 0.21 0.06 -0.55 8.40 8.29 1v1sA1 ALA 240 HA 0.06 0.14 0.59 -0.75 4.34 4.38 1v1sA1 ALA 240 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1v1sA1 VAL 241 H 0.10 0.30 -0.42 -0.55 8.24 7.67 1v1sA1 VAL 241 HA 0.03 0.18 0.87 -0.75 4.13 4.46 1v1sA1 VAL 241 HB 0.02 -0.01 -0.11 -0.04 2.12 1.98 1v1sA1 VAL 241 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 1v1sA1 VAL 241 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.87 1v1sA1 GLU 242 H -0.00 0.17 0.10 -0.55 8.60 8.31 1v1sA1 GLU 242 HA -0.01 0.08 0.77 -0.75 4.29 4.38 1v1sA1 GLU 242 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1v1sA1 GLU 242 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1v1sA1 GLU 242 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 1v1sA1 GLU 242 HG3 -0.03 0.06 -0.17 -0.04 2.34 2.17 1v1sA1 ALA 243 H -0.03 0.07 0.11 -0.55 8.40 8.00 1v1sA1 ALA 243 HA -0.05 0.08 0.28 -0.75 4.34 3.89 1v1sA1 ALA 243 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 1v1sA1 VAL 244 H -0.08 0.56 0.16 -0.55 8.24 8.32 1v1sA1 VAL 244 HA -0.13 0.09 0.66 -0.75 4.13 3.99 1v1sA1 VAL 244 HB -0.10 0.17 -0.03 -0.04 2.12 2.13 1v1sA1 VAL 244 HG13 -0.12 -0.03 -0.32 -0.04 0.97 0.46 1v1sA1 VAL 244 HG23 -0.06 0.07 -0.05 -0.04 0.95 0.86 1v1sA1 ASP 245 H -0.11 0.70 0.06 -0.55 8.40 8.51 1v1sA1 ASP 245 HA -0.16 0.06 0.66 -0.75 4.63 4.43 1v1sA1 ASP 245 HB2 -0.17 -0.00 -0.21 -0.04 2.71 2.28 1v1sA1 ASP 245 HB3 -0.12 0.60 0.11 -0.04 2.70 3.25 1v1sA1 PRO 246 HA -0.04 0.08 0.46 -0.51 4.44 4.43 1v1sA1 PRO 246 HB2 -0.03 -0.07 0.14 -0.04 2.28 2.28 1v1sA1 PRO 246 HB3 -0.04 0.05 0.10 -0.04 2.02 2.10 1v1sA1 PRO 246 HG2 -0.02 -0.02 -0.10 -0.04 2.03 1.85 1v1sA1 PRO 246 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 1v1sA1 PRO 246 HD2 -0.08 0.16 0.05 -0.04 3.68 3.77 1v1sA1 PRO 246 HD3 -0.09 0.17 -0.24 -0.04 3.65 3.45 1v1sA1 VAL 247 H -0.02 0.24 -1.05 -0.55 8.24 6.86 1v1sA1 VAL 247 HA 0.01 0.04 0.52 -0.75 4.13 3.94 1v1sA1 VAL 247 HB 0.03 0.11 0.04 -0.04 2.12 2.26 1v1sA1 VAL 247 HG13 0.07 -0.03 -0.02 -0.04 0.97 0.96 1v1sA1 VAL 247 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.87 1v1sA1 GLY 248 H -0.01 -0.04 0.01 -0.55 8.43 7.84 1v1sA1 GLY 248 HA2 0.01 -0.18 0.29 -0.51 4.01 3.63 1v1sA1 GLY 248 HA3 0.00 0.64 0.68 -0.51 4.01 4.83 1v1sA1 ALA 249 H -0.02 0.07 0.03 -0.55 8.40 7.94 1v1sA1 ALA 249 HA -0.00 0.22 0.42 -0.75 4.34 4.22 1v1sA1 ALA 249 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1v1sA1 GLY 250 H -0.01 0.10 -0.06 -0.55 8.43 7.91 1v1sA1 GLY 250 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 1v1sA1 GLY 250 HA3 -0.00 0.01 0.23 -0.51 4.01 3.74 1v1sA1 ASP 251 H -0.01 0.11 -0.48 -0.55 8.40 7.48 1v1sA1 ASP 251 HA -0.08 0.04 0.40 -0.75 4.63 4.23 1v1sA1 ASP 251 HB2 -0.02 0.24 -0.02 -0.04 2.71 2.86 1v1sA1 ASP 251 HB3 -0.05 0.04 -0.08 -0.04 2.70 2.56 1v1sA1 ALA 252 H -0.01 0.51 -0.11 -0.55 8.40 8.24 1v1sA1 ALA 252 HA -0.07 0.05 0.22 -0.75 4.34 3.79 1v1sA1 ALA 252 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.28 1v1sA1 PHE 253 H 0.13 0.74 -0.28 -0.55 8.34 8.38 1v1sA1 PHE 253 HA -0.02 0.22 0.42 -0.75 4.62 4.48 1v1sA1 PHE 253 HB2 -0.03 0.02 0.02 -0.04 3.15 3.13 1v1sA1 PHE 253 HB3 -0.07 0.05 0.08 -0.04 3.06 3.08 1v1sA1 PHE 253 HD2 0.03 0.06 -0.38 -0.04 7.28 6.95 1v1sA1 PHE 253 HE2 0.10 0.01 -0.20 -0.04 7.38 7.25 1v1sA1 PHE 253 HZ 0.03 0.00 -0.19 -0.04 7.32 7.12 1v1sA1 ALA 254 H -0.09 0.37 -0.17 -0.55 8.40 7.96 1v1sA1 ALA 254 HA -0.83 -0.01 0.29 -0.75 4.34 3.03 1v1sA1 ALA 254 HB3 -0.87 0.02 0.04 -0.04 1.41 0.56 1v1sA1 ALA 255 H -0.27 0.69 -0.18 -0.55 8.40 8.09 1v1sA1 ALA 255 HA -0.29 -0.03 0.27 -0.75 4.34 3.55 1v1sA1 ALA 255 HB3 -0.18 0.03 0.02 -0.04 1.41 1.23 1v1sA1 GLY 256 H -0.17 0.75 -0.17 -0.55 8.43 8.29 1v1sA1 GLY 256 HA2 -0.15 -0.00 0.24 -0.51 4.01 3.59 1v1sA1 GLY 256 HA3 -0.14 0.06 0.21 -0.51 4.01 3.63 1v1sA1 TYR 257 H -0.17 0.56 -0.12 -0.55 8.29 8.02 1v1sA1 TYR 257 HA -0.16 0.08 0.37 -0.75 4.56 4.10 1v1sA1 TYR 257 HB2 -0.26 -0.02 0.02 -0.04 3.06 2.76 1v1sA1 TYR 257 HB3 0.23 0.04 -0.01 -0.04 2.98 3.19 1v1sA1 TYR 257 HD2 -0.08 0.10 -0.40 -0.04 7.15 6.73 1v1sA1 TYR 257 HE2 -0.03 0.01 -0.16 -0.04 6.85 6.64 1v1sA1 LEU 258 H -0.13 0.69 -0.22 -0.55 8.37 8.17 1v1sA1 LEU 258 HA -0.34 -0.04 0.34 -0.75 4.35 3.56 1v1sA1 LEU 258 HB2 -0.29 0.21 0.17 -0.04 1.64 1.70 1v1sA1 LEU 258 HB3 -0.37 -0.05 -0.13 -0.04 1.64 1.06 1v1sA1 LEU 258 HG -0.17 0.08 -0.18 -0.04 1.64 1.33 1v1sA1 LEU 258 HD13 -0.25 -0.03 -0.17 -0.04 0.93 0.44 1v1sA1 LEU 258 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.51 1v1sA1 ALA 259 H -0.36 0.70 -0.04 -0.55 8.40 8.15 1v1sA1 ALA 259 HA -0.84 -0.00 0.32 -0.75 4.34 3.07 1v1sA1 ALA 259 HB3 -0.75 0.03 0.01 -0.04 1.41 0.65 1v1sA1 GLY 260 H -0.33 0.46 -0.37 -0.55 8.43 7.65 1v1sA1 GLY 260 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 1v1sA1 GLY 260 HA3 -0.18 0.00 0.21 -0.51 4.01 3.53 1v1sA1 ALA 261 H -0.38 0.50 -0.10 -0.55 8.40 7.88 1v1sA1 ALA 261 HA -0.12 -0.02 0.39 -0.75 4.34 3.84 1v1sA1 ALA 261 HB3 -0.26 0.01 0.06 -0.04 1.41 1.17 1v1sA1 VAL 262 H -0.40 0.73 -0.11 -0.55 8.24 7.91 1v1sA1 VAL 262 HA 0.01 0.00 0.36 -0.75 4.13 3.75 1v1sA1 VAL 262 HB -0.66 0.11 0.07 -0.04 2.12 1.60 1v1sA1 VAL 262 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 1v1sA1 VAL 262 HG23 -0.33 0.05 -0.06 -0.04 0.95 0.57 1v1sA1 TRP 263 H -0.11 0.41 -0.54 -0.55 7.97 7.19 1v1sA1 TRP 263 HA -0.01 0.10 0.66 -0.75 4.62 4.61 1v1sA1 TRP 263 HB2 -0.05 0.06 0.06 -0.04 3.23 3.26 1v1sA1 TRP 263 HB3 -0.03 -0.09 0.10 -0.04 3.23 3.17 1v1sA1 TRP 263 HD1 -0.01 0.07 -0.14 -0.04 7.22 7.10 1v1sA1 TRP 263 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 1v1sA1 TRP 263 HE3 -0.05 -0.05 -0.18 -0.04 7.59 7.28 1v1sA1 TRP 263 HZ2 -0.02 0.14 -0.06 -0.04 7.44 7.46 1v1sA1 TRP 263 HZ3 -0.04 -0.06 -0.11 -0.04 7.13 6.88 1v1sA1 TRP 263 HH2 -0.03 0.01 0.00 -0.04 7.19 7.13 1v1sA1 GLY 264 H 0.08 0.66 -0.52 -0.55 8.43 8.11 1v1sA1 GLY 264 HA2 0.06 0.01 0.33 -0.51 4.01 3.89 1v1sA1 GLY 264 HA3 0.08 -0.04 0.37 -0.51 4.01 3.91 1v1sA1 LEU 265 H 0.03 0.36 -0.11 -0.55 8.37 8.10 1v1sA1 LEU 265 HA 0.04 0.21 0.74 -0.75 4.35 4.59 1v1sA1 LEU 265 HB2 0.02 -0.14 -0.17 -0.04 1.64 1.30 1v1sA1 LEU 265 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.56 1v1sA1 LEU 265 HG 0.21 0.27 -0.21 -0.04 1.64 1.87 1v1sA1 LEU 265 HD13 0.29 -0.05 -0.09 -0.04 0.93 1.04 1v1sA1 LEU 265 HD23 0.10 0.03 -0.27 -0.04 0.89 0.71 1v1sA1 PRO 266 HA 0.01 0.08 0.46 -0.51 4.44 4.49 1v1sA1 PRO 266 HB2 0.02 -0.13 0.13 -0.04 2.28 2.26 1v1sA1 PRO 266 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1v1sA1 PRO 266 HG2 0.02 0.06 0.10 -0.04 2.03 2.16 1v1sA1 PRO 266 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 1v1sA1 PRO 266 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1v1sA1 PRO 266 HD3 0.02 0.36 0.24 -0.04 3.65 4.24 1v1sA1 VAL 267 H 0.02 0.22 0.15 -0.55 8.24 8.08 1v1sA1 VAL 267 HA 0.03 0.11 0.30 -0.75 4.13 3.81 1v1sA1 VAL 267 HB 0.06 -0.02 0.05 -0.04 2.12 2.17 1v1sA1 VAL 267 HG13 0.19 0.00 -0.10 -0.04 0.97 1.02 1v1sA1 VAL 267 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1v1sA1 GLU 268 H 0.05 0.06 -0.50 -0.55 8.60 7.66 1v1sA1 GLU 268 HA 0.09 0.05 0.33 -0.75 4.29 4.01 1v1sA1 GLU 268 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 1v1sA1 GLU 268 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1v1sA1 GLU 268 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1v1sA1 GLU 268 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 1v1sA1 GLU 269 H 0.04 0.28 -0.10 -0.55 8.60 8.27 1v1sA1 GLU 269 HA 0.07 0.03 0.39 -0.75 4.29 4.02 1v1sA1 GLU 269 HB2 0.03 0.10 0.03 -0.04 2.09 2.21 1v1sA1 GLU 269 HB3 0.05 0.04 -0.04 -0.04 1.99 2.01 1v1sA1 GLU 269 HG2 0.04 0.05 0.00 -0.04 2.34 2.39 1v1sA1 GLU 269 HG3 0.04 -0.11 -0.00 -0.04 2.34 2.22 1v1sA1 ARG 270 H -0.01 0.39 -0.46 -0.55 8.46 7.83 1v1sA1 ARG 270 HA -0.14 0.06 0.28 -0.75 4.34 3.79 1v1sA1 ARG 270 HB2 -0.33 0.03 0.01 -0.04 1.90 1.57 1v1sA1 ARG 270 HB3 -1.23 0.04 0.02 -0.04 1.80 0.60 1v1sA1 ARG 270 HG2 -0.24 -0.05 -0.31 -0.04 1.67 1.02 1v1sA1 ARG 270 HG3 -0.12 0.14 -0.58 -0.04 1.67 1.06 1v1sA1 ARG 270 HD2 -0.31 -0.12 -0.08 -0.04 3.22 2.67 1v1sA1 ARG 270 HD3 -0.66 0.00 -0.09 -0.04 3.22 2.43 1v1sA1 LEU 271 H 0.25 0.59 -0.18 -0.55 8.37 8.48 1v1sA1 LEU 271 HA 0.29 -0.02 0.32 -0.75 4.35 4.18 1v1sA1 LEU 271 HB2 0.19 0.13 0.14 -0.04 1.64 2.07 1v1sA1 LEU 271 HB3 0.24 -0.11 -0.10 -0.04 1.64 1.63 1v1sA1 LEU 271 HG 0.33 0.20 -0.04 -0.04 1.64 2.10 1v1sA1 LEU 271 HD13 0.17 -0.01 -0.32 -0.04 0.93 0.73 1v1sA1 LEU 271 HD23 0.12 -0.03 -0.19 -0.04 0.89 0.75 1v1sA1 ARG 272 H 0.15 0.61 -0.02 -0.55 8.46 8.64 1v1sA1 ARG 272 HA 0.20 -0.07 0.34 -0.75 4.34 4.05 1v1sA1 ARG 272 HB2 0.11 0.08 0.13 -0.04 1.90 2.18 1v1sA1 ARG 272 HB3 0.10 0.14 0.13 -0.04 1.80 2.13 1v1sA1 ARG 272 HG2 0.14 -0.00 -0.10 -0.04 1.67 1.67 1v1sA1 ARG 272 HG3 0.12 -0.06 0.02 -0.04 1.67 1.70 1v1sA1 ARG 272 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.23 1v1sA1 ARG 272 HD3 0.08 0.06 -0.07 -0.04 3.22 3.25 1v1sA1 LEU 273 H 0.09 0.68 -0.46 -0.55 8.37 8.13 1v1sA1 LEU 273 HA 0.07 -0.01 0.32 -0.75 4.35 3.97 1v1sA1 LEU 273 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 1v1sA1 LEU 273 HB3 -0.00 0.18 0.08 -0.04 1.64 1.86 1v1sA1 LEU 273 HG -0.03 -0.05 -0.14 -0.04 1.64 1.37 1v1sA1 LEU 273 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 1v1sA1 LEU 273 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 1v1sA1 ALA 274 H 0.02 0.73 -0.08 -0.55 8.40 8.53 1v1sA1 ALA 274 HA -0.20 -0.04 0.43 -0.75 4.34 3.77 1v1sA1 ALA 274 HB3 -1.02 -0.03 0.07 -0.04 1.41 0.38 1v1sA1 ASN 275 H 0.30 0.64 -0.15 -0.55 8.53 8.77 1v1sA1 ASN 275 HA 0.46 -0.10 0.25 -0.75 4.76 4.62 1v1sA1 ASN 275 HB2 0.53 0.09 -0.15 -0.04 2.88 3.31 1v1sA1 ASN 275 HB3 0.54 -0.06 -0.02 -0.04 2.79 3.21 1v1sA1 ASN 275 HD21 0.25 -0.29 -0.11 -0.04 7.03 6.84 1v1sA1 ASN 275 HD22 0.47 0.03 -0.03 -0.04 7.74 8.16 1v1sA1 LEU 276 H 0.12 0.54 -0.32 -0.55 8.37 8.16 1v1sA1 LEU 276 HA -0.16 -0.03 0.37 -0.75 4.35 3.78 1v1sA1 LEU 276 HB2 0.06 0.16 0.15 -0.04 1.64 1.97 1v1sA1 LEU 276 HB3 0.02 0.09 0.08 -0.04 1.64 1.78 1v1sA1 LEU 276 HG -0.03 -0.05 -0.04 -0.04 1.64 1.48 1v1sA1 LEU 276 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1v1sA1 LEU 276 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 1v1sA1 LEU 277 H 0.02 0.52 -0.20 -0.55 8.37 8.16 1v1sA1 LEU 277 HA -0.03 0.07 0.35 -0.75 4.35 3.99 1v1sA1 LEU 277 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 1v1sA1 LEU 277 HB3 -0.03 -0.14 -0.18 -0.04 1.64 1.24 1v1sA1 LEU 277 HG -0.09 -0.07 0.02 -0.04 1.64 1.46 1v1sA1 LEU 277 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1v1sA1 LEU 277 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1v1sA1 GLY 278 H 0.13 0.68 -0.08 -0.55 8.43 8.62 1v1sA1 GLY 278 HA2 0.04 -0.11 0.34 -0.51 4.01 3.77 1v1sA1 GLY 278 HA3 0.12 -0.00 0.26 -0.51 4.01 3.88 1v1sA1 ALA 279 H -0.05 0.91 -0.27 -0.55 8.40 8.46 1v1sA1 ALA 279 HA -0.09 -0.10 0.28 -0.75 4.34 3.67 1v1sA1 ALA 279 HB3 -0.31 0.03 0.05 -0.04 1.41 1.13 1v1sA1 SER 280 H -0.08 0.59 -0.15 -0.55 8.46 8.28 1v1sA1 SER 280 HA -0.07 -0.04 0.29 -0.75 4.49 3.92 1v1sA1 SER 280 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 1v1sA1 SER 280 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 1v1sA1 VAL 281 H -0.04 0.48 -0.29 -0.55 8.24 7.84 1v1sA1 VAL 281 HA -0.06 0.19 0.29 -0.75 4.13 3.80 1v1sA1 VAL 281 HB -0.03 -0.12 -0.13 -0.04 2.12 1.80 1v1sA1 VAL 281 HG13 -0.05 -0.00 -0.34 -0.04 0.97 0.54 1v1sA1 VAL 281 HG23 -0.04 0.02 -0.27 -0.04 0.95 0.62 1v1sA1 ALA 282 H -0.05 0.58 -0.17 -0.55 8.40 8.21 1v1sA1 ALA 282 HA -0.06 0.10 0.30 -0.75 4.34 3.93 1v1sA1 ALA 282 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 1v1sA1 ALA 283 H -0.06 0.51 -0.35 -0.55 8.40 7.95 1v1sA1 ALA 283 HA -0.06 -0.03 0.49 -0.75 4.34 3.98 1v1sA1 ALA 283 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1v1sA1 SER 284 H -0.08 0.45 -0.85 -0.55 8.46 7.43 1v1sA1 SER 284 HA -0.06 0.05 0.87 -0.75 4.49 4.60 1v1sA1 SER 284 HB2 -0.07 0.19 -0.04 -0.04 3.95 3.99 1v1sA1 SER 284 HB3 -0.09 0.04 -0.34 -0.04 3.93 3.49 1v1sA1 ARG 285 H -0.07 0.08 0.08 -0.55 8.46 7.99 1v1sA1 ARG 285 HA -0.13 0.02 0.46 -0.75 4.34 3.93 1v1sA1 ARG 285 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 1v1sA1 ARG 285 HB3 -0.01 -0.05 -0.07 -0.04 1.80 1.63 1v1sA1 ARG 285 HG2 -0.06 0.02 -0.10 -0.04 1.67 1.49 1v1sA1 ARG 285 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 1v1sA1 ARG 285 HD2 0.18 -0.06 -0.06 -0.04 3.22 3.23 1v1sA1 ARG 285 HD3 0.20 0.01 -0.08 -0.04 3.22 3.31 1v1sA1 GLY 286 H -0.32 0.04 0.06 -0.55 8.43 7.67 1v1sA1 GLY 286 HA2 -1.22 -0.09 0.29 -0.51 4.01 2.49 1v1sA1 GLY 286 HA3 -0.98 0.16 0.78 -0.51 4.01 3.47 1v1sA1 ASP 287 H -0.23 0.05 0.07 -0.55 8.40 7.74 1v1sA1 ASP 287 HA -0.03 0.30 0.45 -0.75 4.63 4.60 1v1sA1 ASP 287 HB2 0.08 0.13 0.12 -0.04 2.71 3.00 1v1sA1 ASP 287 HB3 0.13 -0.08 0.03 -0.04 2.70 2.74 1v1sA1 HIS 288 H -0.51 0.04 -0.04 -0.55 8.41 7.35 1v1sA1 HIS 288 HA -0.07 0.29 0.80 -0.75 4.63 4.90 1v1sA1 HIS 288 HB2 -0.08 0.06 0.13 -0.04 3.26 3.33 1v1sA1 HIS 288 HB3 -0.06 -0.12 -0.07 -0.04 3.20 2.91 1v1sA1 HIS 288 HD2 -0.02 -0.15 0.00 -0.04 6.97 6.75 1v1sA1 HIS 288 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.64 1v1sA1 GLU 289 H -0.36 -0.04 -0.32 -0.55 8.60 7.33 1v1sA1 GLU 289 HA -0.13 0.03 0.50 -0.75 4.29 3.94 1v1sA1 GLU 289 HB2 -0.23 0.49 0.05 -0.04 2.09 2.36 1v1sA1 GLU 289 HB3 -0.09 -0.02 0.06 -0.04 1.99 1.90 1v1sA1 GLU 289 HG2 -0.45 -0.32 0.07 -0.04 2.34 1.59 1v1sA1 GLU 289 HG3 -0.33 0.05 0.09 -0.04 2.34 2.10 1v1sA1 GLY 290 H -0.03 0.14 0.07 -0.55 8.43 8.06 1v1sA1 GLY 290 HA2 -0.02 -0.03 0.17 -0.51 4.01 3.62 1v1sA1 GLY 290 HA3 -0.06 0.35 0.66 -0.51 4.01 4.46 1v1sA1 ALA 291 H -0.06 0.31 -0.24 -0.55 8.40 7.87 1v1sA1 ALA 291 HA -0.08 0.03 0.35 -0.75 4.34 3.89 1v1sA1 ALA 291 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1v1sA1 PRO 292 HA -0.01 0.03 0.43 -0.51 4.44 4.39 1v1sA1 PRO 292 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1v1sA1 PRO 292 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1v1sA1 PRO 292 HG2 -0.04 0.01 -0.07 -0.04 2.03 1.89 1v1sA1 PRO 292 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 1v1sA1 PRO 292 HD2 -0.07 -0.02 0.19 -0.04 3.68 3.73 1v1sA1 PRO 292 HD3 -0.05 0.27 0.22 -0.04 3.65 4.04 1v1sA1 TYR 293 H 0.23 0.06 0.14 -0.55 8.29 8.17 1v1sA1 TYR 293 HA 0.03 0.40 0.81 -0.75 4.56 5.05 1v1sA1 TYR 293 HB2 0.02 -0.13 0.06 -0.04 3.06 2.97 1v1sA1 TYR 293 HB3 0.02 0.04 0.13 -0.04 2.98 3.14 1v1sA1 TYR 293 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 1v1sA1 TYR 293 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1v1sA1 ARG 294 H 0.15 0.76 0.35 -0.55 8.46 9.17 1v1sA1 ARG 294 HA 0.12 0.06 0.38 -0.75 4.34 4.15 1v1sA1 ARG 294 HB2 0.13 0.11 -0.05 -0.04 1.90 2.05 1v1sA1 ARG 294 HB3 0.08 -0.11 0.10 -0.04 1.80 1.83 1v1sA1 ARG 294 HG2 -0.00 -0.13 -0.08 -0.04 1.67 1.41 1v1sA1 ARG 294 HG3 0.11 0.20 0.09 -0.04 1.67 2.03 1v1sA1 ARG 294 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 1v1sA1 ARG 294 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.04 1v1sA1 GLU 295 H 0.08 0.16 -0.11 -0.55 8.60 8.19 1v1sA1 GLU 295 HA 0.02 0.05 0.29 -0.75 4.29 3.90 1v1sA1 GLU 295 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1v1sA1 GLU 295 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 1v1sA1 GLU 295 HG2 0.07 -0.07 -0.07 -0.04 2.34 2.22 1v1sA1 GLU 295 HG3 0.02 0.02 -0.23 -0.04 2.34 2.12 1v1sA1 ASP 296 H 0.09 0.63 -0.63 -0.55 8.40 7.94 1v1sA1 ASP 296 HA 0.04 0.04 0.55 -0.75 4.63 4.51 1v1sA1 ASP 296 HB2 0.09 0.27 0.16 -0.04 2.71 3.19 1v1sA1 ASP 296 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71 1v1sA1 LEU 297 H 0.05 0.45 0.08 -0.55 8.37 8.40 1v1sA1 LEU 297 HA 0.03 0.03 0.32 -0.75 4.35 3.98 1v1sA1 LEU 297 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 1v1sA1 LEU 297 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 1v1sA1 LEU 297 HG 0.08 0.03 0.02 -0.04 1.64 1.73 1v1sA1 LEU 297 HD13 0.18 -0.00 -0.01 -0.04 0.93 1.05 1v1sA1 LEU 297 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1v1sA1 GLU 298 H 0.00 0.32 -0.24 -0.55 8.60 8.14 1v1sA1 GLU 298 HA -0.03 0.04 0.25 -0.75 4.29 3.80 1v1sA1 GLU 298 HB2 -0.01 0.14 0.03 -0.04 2.09 2.22 1v1sA1 GLU 298 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1v1sA1 GLU 298 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 1v1sA1 GLU 298 HG3 -0.00 0.12 -0.11 -0.04 2.34 2.30 1v1sA1 VAL 299 H 0.01 0.31 -0.26 -0.55 8.24 7.75 1v1sA1 VAL 299 HA -0.00 0.04 0.48 -0.75 4.13 3.90 1v1sA1 VAL 299 HB 0.01 -0.00 -0.06 -0.04 2.12 2.03 1v1sA1 VAL 299 HG13 0.00 -0.03 0.05 -0.04 0.97 0.94 1v1sA1 VAL 299 HG23 0.01 0.08 0.22 -0.04 0.95 1.22 1v1sA1 LEU 300 H 0.01 0.55 -0.18 -0.55 8.37 8.21 1v1sA1 LEU 300 HA 0.01 -0.06 0.39 -0.75 4.35 3.94 1v1sA1 LEU 300 HB2 0.02 -0.08 0.09 -0.04 1.64 1.63 1v1sA1 LEU 300 HB3 0.02 0.10 0.17 -0.04 1.64 1.89 1v1sA1 LEU 300 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 1v1sA1 LEU 300 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 1v1sA1 LEU 300 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 1v1sA1 LEU 301 H 0.00 0.10 -1.12 -0.55 8.37 6.81 1v1sA1 LEU 301 HA 0.01 -0.07 0.54 -0.75 4.35 4.08 1v1sA1 LEU 301 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.51 1v1sA1 LEU 301 HB3 -0.02 0.15 0.08 -0.04 1.64 1.81 1v1sA1 LEU 301 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 1v1sA1 LEU 301 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1v1sA1 LEU 301 HD23 -0.05 -0.05 -0.06 -0.04 0.89 0.70