============================================================================= 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. HIS 18 0.900 44.310 -6.405 65.071 -99.200 -91.000 HIS 23 0.900 33.667 -10.681 72.855 -99.200 -91.000 TRP 32 1.040 34.267 4.302 82.092 -99.200 -91.000 TRP6 32 1.020 35.702 4.273 80.224 -99.200 -91.000 TRP 39 1.040 29.870 1.620 70.816 -99.200 -91.000 TRP6 39 1.020 31.253 -0.185 71.506 -99.200 -91.000 TYR 42 0.840 22.348 -2.326 70.541 -99.200 -91.000 HIS 52 0.900 28.793 -5.682 65.095 -99.200 -91.000 HIS 60 0.900 40.831 0.213 57.521 -99.200 -91.000 TYR 64 0.840 32.192 3.605 50.028 -99.200 -91.000 TYR 68 0.840 43.393 2.997 60.666 -99.200 -91.000 PHE 71 1.000 47.611 -3.531 69.184 -99.200 -91.000 PHE 82 1.000 39.037 8.843 59.547 -99.200 -91.000 TYR 93 0.840 29.906 12.271 59.368 -99.200 -91.000 TYR 96 0.840 36.950 10.149 70.331 -99.200 -91.000 TRP 97 1.040 36.029 1.754 72.167 -99.200 -91.000 TRP6 97 1.020 36.979 0.082 73.560 -99.200 -91.000 PHE 102 1.000 46.449 1.288 78.113 -99.200 -91.000 HIS 118 0.900 48.294 7.664 56.692 -99.200 -91.000 TYR 119 0.840 42.928 7.738 56.113 -99.200 -91.000 PHE 128 1.000 40.356 14.646 58.809 -99.200 -91.000 HIS 147 0.900 44.484 22.822 68.314 -99.200 -91.000 PHE 148 1.000 38.248 17.548 65.372 -99.200 -91.000 TYR 159 0.840 18.059 4.957 73.848 -99.200 -91.000 TYR 164 0.840 15.029 9.198 72.128 -99.200 -91.000 HIS 165 0.900 21.177 11.572 76.890 -99.200 -91.000 TYR 170 0.840 33.080 20.053 69.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7nD1 GLU 3 HA 0.06 -0.04 0.23 -0.75 4.29 3.78 1s7nD1 GLU 3 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 1s7nD1 GLU 3 HB3 0.10 -0.10 0.11 -0.04 1.99 2.06 1s7nD1 GLU 3 HG2 0.22 -0.02 -0.43 -0.04 2.34 2.07 1s7nD1 GLU 3 HG3 0.16 0.05 -0.07 -0.04 2.34 2.44 1s7nD1 ILE 4 H 0.02 0.20 0.12 -0.55 8.25 8.04 1s7nD1 ILE 4 HA 0.03 0.33 1.07 -0.75 4.18 4.86 1s7nD1 ILE 4 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 1s7nD1 ILE 4 HG12 0.01 0.17 -0.22 -0.04 1.49 1.42 1s7nD1 ILE 4 HG13 -0.00 -0.02 -0.34 -0.04 1.21 0.81 1s7nD1 ILE 4 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.67 1s7nD1 ILE 4 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 1s7nD1 ILE 5 H -0.09 0.52 0.21 -0.55 8.25 8.34 1s7nD1 ILE 5 HA -0.22 0.20 0.83 -0.75 4.18 4.23 1s7nD1 ILE 5 HB -0.31 -0.14 0.12 -0.04 1.89 1.51 1s7nD1 ILE 5 HG12 -0.72 0.08 -0.06 -0.04 1.49 0.75 1s7nD1 ILE 5 HG13 -0.28 -0.07 -0.25 -0.04 1.21 0.56 1s7nD1 ILE 5 HG23 -0.27 0.04 -0.16 -0.04 0.93 0.49 1s7nD1 ILE 5 HD13 -0.56 -0.00 -0.09 -0.04 0.88 0.18 1s7nD1 PRO 6 HA -0.05 0.02 0.50 -0.51 4.44 4.39 1s7nD1 PRO 6 HB2 -0.04 0.04 -0.12 -0.04 2.28 2.13 1s7nD1 PRO 6 HB3 -0.03 0.02 0.04 -0.04 2.02 2.00 1s7nD1 PRO 6 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1s7nD1 PRO 6 HG3 -0.04 0.04 0.04 -0.04 2.03 2.04 1s7nD1 PRO 6 HD2 -0.10 0.11 0.17 -0.04 3.68 3.83 1s7nD1 PRO 6 HD3 -0.10 0.25 0.27 -0.04 3.65 4.03 1s7nD1 VAL 7 H -0.04 0.33 0.32 -0.55 8.24 8.30 1s7nD1 VAL 7 HA -0.05 0.24 0.92 -0.75 4.13 4.49 1s7nD1 VAL 7 HB -0.04 -0.06 -0.31 -0.04 2.12 1.67 1s7nD1 VAL 7 HG13 -0.04 0.01 -0.32 -0.04 0.97 0.58 1s7nD1 VAL 7 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.61 1s7nD1 SER 8 H -0.02 0.62 0.38 -0.55 8.46 8.89 1s7nD1 SER 8 HA -0.02 0.23 0.62 -0.75 4.49 4.57 1s7nD1 SER 8 HB2 -0.01 -0.02 0.21 -0.04 3.95 4.09 1s7nD1 SER 8 HB3 -0.02 0.16 -0.11 -0.04 3.93 3.93 1s7nD1 THR 9 H -0.01 0.19 0.18 -0.55 8.28 8.09 1s7nD1 THR 9 HA -0.01 0.14 0.39 -0.75 4.39 4.17 1s7nD1 THR 9 HB -0.00 0.05 0.10 -0.04 4.32 4.43 1s7nD1 THR 9 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1s7nD1 THR 10 H -0.00 -0.06 -0.24 -0.55 8.28 7.43 1s7nD1 THR 10 HA 0.01 0.31 1.08 -0.75 4.39 5.03 1s7nD1 THR 10 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1s7nD1 THR 10 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1s7nD1 LEU 11 H -0.01 -0.01 -0.10 -0.55 8.37 7.71 1s7nD1 LEU 11 HA -0.01 0.46 1.37 -0.75 4.35 5.41 1s7nD1 LEU 11 HB2 -0.03 -0.10 0.01 -0.04 1.64 1.48 1s7nD1 LEU 11 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.58 1s7nD1 LEU 11 HG -0.01 -0.12 -0.28 -0.04 1.64 1.20 1s7nD1 LEU 11 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 1s7nD1 LEU 11 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.71 1s7nD1 GLU 12 H 0.01 0.53 0.35 -0.55 8.60 8.95 1s7nD1 GLU 12 HA -0.04 0.09 0.52 -0.75 4.29 4.11 1s7nD1 GLU 12 HB2 -0.03 0.10 -0.01 -0.04 2.09 2.11 1s7nD1 GLU 12 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.95 1s7nD1 GLU 12 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.14 1s7nD1 GLU 12 HG3 0.01 -0.02 -0.24 -0.04 2.34 2.05 1s7nD1 LEU 13 H -0.07 0.77 0.27 -0.55 8.37 8.79 1s7nD1 LEU 13 HA 0.02 0.21 0.83 -0.75 4.35 4.65 1s7nD1 LEU 13 HB2 -0.22 0.01 0.15 -0.04 1.64 1.55 1s7nD1 LEU 13 HB3 -0.19 -0.01 -0.07 -0.04 1.64 1.33 1s7nD1 LEU 13 HG -0.11 -0.08 -0.17 -0.04 1.64 1.25 1s7nD1 LEU 13 HD13 -0.24 0.04 -0.10 -0.04 0.93 0.58 1s7nD1 LEU 13 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.55 1s7nD1 ARG 14 H 0.16 0.54 0.30 -0.55 8.46 8.91 1s7nD1 ARG 14 HA 0.11 0.36 1.08 -0.75 4.34 5.13 1s7nD1 ARG 14 HB2 0.09 -0.12 0.09 -0.04 1.90 1.92 1s7nD1 ARG 14 HB3 0.07 0.11 0.02 -0.04 1.80 1.97 1s7nD1 ARG 14 HG2 -0.06 0.08 -0.12 -0.04 1.67 1.54 1s7nD1 ARG 14 HG3 -0.02 -0.06 -0.35 -0.04 1.67 1.20 1s7nD1 ARG 14 HD2 -0.84 -0.06 -0.10 -0.04 3.22 2.18 1s7nD1 ARG 14 HD3 -0.25 0.03 -0.08 -0.04 3.22 2.88 1s7nD1 ALA 15 H 0.19 0.72 0.25 -0.55 8.40 9.01 1s7nD1 ALA 15 HA -0.17 -0.01 0.53 -0.75 4.34 3.94 1s7nD1 ALA 15 HB3 -0.17 0.01 0.11 -0.04 1.41 1.33 1s7nD1 ALA 16 H -0.15 0.58 0.40 -0.55 8.40 8.69 1s7nD1 ALA 16 HA 0.24 -0.00 0.51 -0.75 4.34 4.33 1s7nD1 ALA 16 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.36 1s7nD1 ASP 17 H 0.53 0.18 0.23 -0.55 8.40 8.79 1s7nD1 ASP 17 HA -0.04 0.18 0.68 -0.75 4.63 4.70 1s7nD1 ASP 17 HB2 -0.10 0.07 0.07 -0.04 2.71 2.71 1s7nD1 ASP 17 HB3 -0.07 0.24 -0.38 -0.04 2.70 2.44 1s7nD1 GLU 18 H -0.06 0.25 0.14 -0.55 8.60 8.38 1s7nD1 GLU 18 HA -0.00 0.05 0.38 -0.75 4.29 3.97 1s7nD1 GLU 18 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 1s7nD1 GLU 18 HB3 -0.02 0.03 0.05 -0.04 1.99 2.02 1s7nD1 GLU 18 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1s7nD1 GLU 18 HG3 -0.02 0.06 0.08 -0.04 2.34 2.42 1s7nD1 SER 19 H -0.16 0.13 -0.20 -0.55 8.46 7.68 1s7nD1 SER 19 HA -0.03 0.09 0.39 -0.75 4.49 4.18 1s7nD1 SER 19 HB2 -0.06 0.04 0.09 -0.04 3.95 3.97 1s7nD1 SER 19 HB3 -0.12 0.00 0.08 -0.04 3.93 3.85 1s7nD1 HIS 20 H -0.15 0.48 -0.36 -0.55 8.41 7.83 1s7nD1 HIS 20 HA 0.10 0.10 0.53 -0.75 4.63 4.61 1s7nD1 HIS 20 HB2 0.07 0.11 0.10 -0.04 3.26 3.50 1s7nD1 HIS 20 HB3 0.11 -0.08 0.05 -0.04 3.20 3.24 1s7nD1 HIS 20 HD2 0.16 0.01 -0.10 -0.04 6.97 7.00 1s7nD1 HIS 20 HE1 0.03 0.55 0.01 -0.04 7.75 8.30 1s7nD1 VAL 21 H 0.09 0.41 -0.19 -0.55 8.24 8.00 1s7nD1 VAL 21 HA 0.14 -0.04 0.21 -0.75 4.13 3.68 1s7nD1 VAL 21 HB 0.06 0.15 0.14 -0.04 2.12 2.43 1s7nD1 VAL 21 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.79 1s7nD1 VAL 21 HG23 0.07 -0.00 0.06 -0.04 0.95 1.03 1s7nD1 PRO 22 HA 0.11 -0.00 0.43 -0.51 4.44 4.47 1s7nD1 PRO 22 HB2 0.08 0.06 0.07 -0.04 2.28 2.45 1s7nD1 PRO 22 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 1s7nD1 PRO 22 HG2 0.05 0.10 0.05 -0.04 2.03 2.19 1s7nD1 PRO 22 HG3 0.04 -0.01 0.05 -0.04 2.03 2.07 1s7nD1 PRO 22 HD2 0.08 0.31 -0.23 -0.04 3.68 3.81 1s7nD1 PRO 22 HD3 0.06 0.12 0.07 -0.04 3.65 3.86 1s7nD1 ALA 23 H 0.13 0.29 -0.07 -0.55 8.40 8.19 1s7nD1 ALA 23 HA 0.11 0.05 0.47 -0.75 4.34 4.22 1s7nD1 ALA 23 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 1s7nD1 LEU 24 H 0.14 0.62 -0.11 -0.55 8.37 8.48 1s7nD1 LEU 24 HA 0.13 -0.00 0.32 -0.75 4.35 4.04 1s7nD1 LEU 24 HB2 0.12 0.01 -0.04 -0.04 1.64 1.69 1s7nD1 LEU 24 HB3 0.17 0.09 0.00 -0.04 1.64 1.86 1s7nD1 LEU 24 HG 0.20 -0.01 -0.20 -0.04 1.64 1.59 1s7nD1 LEU 24 HD13 0.25 -0.02 -0.07 -0.04 0.93 1.05 1s7nD1 LEU 24 HD23 0.11 -0.00 -0.12 -0.04 0.89 0.83 1s7nD1 HIS 25 H 0.24 0.78 -0.09 -0.55 8.41 8.79 1s7nD1 HIS 25 HA 0.13 -0.03 0.31 -0.75 4.63 4.28 1s7nD1 HIS 25 HB2 0.09 0.05 0.12 -0.04 3.26 3.48 1s7nD1 HIS 25 HB3 0.08 0.10 0.15 -0.04 3.20 3.50 1s7nD1 HIS 25 HD2 0.06 0.05 -0.12 -0.04 6.97 6.92 1s7nD1 HIS 25 HE1 0.07 -0.01 -0.53 -0.04 7.75 7.24 1s7nD1 GLN 26 H 0.18 0.62 -0.03 -0.55 8.47 8.69 1s7nD1 GLN 26 HA 0.07 -0.02 0.48 -0.75 4.36 4.14 1s7nD1 GLN 26 HB2 0.11 0.12 0.22 -0.04 2.15 2.55 1s7nD1 GLN 26 HB3 0.08 -0.03 0.05 -0.04 2.02 2.08 1s7nD1 GLN 26 HG2 0.12 0.07 0.08 -0.04 2.40 2.62 1s7nD1 GLN 26 HG3 0.08 -0.01 0.04 -0.04 2.39 2.47 1s7nD1 GLN 26 HE21 0.07 -0.00 0.03 -0.04 6.97 7.03 1s7nD1 GLN 26 HE22 0.06 0.01 0.05 -0.04 7.69 7.78 1s7nD1 LEU 27 H 0.14 0.71 -0.21 -0.55 8.37 8.46 1s7nD1 LEU 27 HA 0.17 -0.03 0.36 -0.75 4.35 4.10 1s7nD1 LEU 27 HB2 0.13 0.11 0.06 -0.04 1.64 1.91 1s7nD1 LEU 27 HB3 0.32 0.07 0.10 -0.04 1.64 2.08 1s7nD1 LEU 27 HG 0.48 -0.08 -0.13 -0.04 1.64 1.86 1s7nD1 LEU 27 HD13 0.14 -0.00 0.01 -0.04 0.93 1.04 1s7nD1 LEU 27 HD23 -0.10 -0.02 -0.26 -0.04 0.89 0.47 1s7nD1 VAL 28 H 0.16 0.68 -0.07 -0.55 8.24 8.46 1s7nD1 VAL 28 HA -0.06 -0.01 0.41 -0.75 4.13 3.71 1s7nD1 VAL 28 HB -0.03 0.11 0.13 -0.04 2.12 2.29 1s7nD1 VAL 28 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1s7nD1 VAL 28 HG23 0.28 0.01 -0.07 -0.04 0.95 1.14 1s7nD1 LEU 29 H -0.09 0.62 -0.06 -0.55 8.37 8.29 1s7nD1 LEU 29 HA -0.09 0.00 0.31 -0.75 4.35 3.83 1s7nD1 LEU 29 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 1s7nD1 LEU 29 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 1s7nD1 LEU 29 HG -0.43 0.17 0.07 -0.04 1.64 1.41 1s7nD1 LEU 29 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.93 1s7nD1 LEU 29 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.74 1s7nD1 LYS 30 H 0.04 0.67 -0.17 -0.55 8.42 8.40 1s7nD1 LYS 30 HA 0.02 0.03 0.40 -0.75 4.32 4.01 1s7nD1 LYS 30 HB2 0.06 0.02 0.13 -0.04 1.87 2.03 1s7nD1 LYS 30 HB3 0.10 0.11 0.16 -0.04 1.79 2.12 1s7nD1 LYS 30 HG2 0.06 -0.08 -0.15 -0.04 1.46 1.25 1s7nD1 LYS 30 HG3 0.03 -0.02 0.10 -0.04 1.46 1.52 1s7nD1 LYS 30 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1s7nD1 LYS 30 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 1s7nD1 LYS 30 HE2 0.06 0.02 -0.00 -0.04 2.99 3.03 1s7nD1 LYS 30 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 1s7nD1 ASN 31 H 0.05 0.43 -0.33 -0.55 8.53 8.13 1s7nD1 ASN 31 HA 0.15 0.08 0.80 -0.75 4.76 5.04 1s7nD1 ASN 31 HB2 0.10 0.23 0.13 -0.04 2.88 3.30 1s7nD1 ASN 31 HB3 0.32 -0.10 0.14 -0.04 2.79 3.11 1s7nD1 ASN 31 HD21 0.28 -0.11 0.07 -0.04 7.03 7.23 1s7nD1 ASN 31 HD22 0.43 0.37 0.07 -0.04 7.74 8.57 1s7nD1 LYS 32 H -0.07 0.47 -0.12 -0.55 8.42 8.14 1s7nD1 LYS 32 HA -0.31 -0.04 0.35 -0.75 4.32 3.57 1s7nD1 LYS 32 HB2 -0.15 0.13 0.11 -0.04 1.87 1.91 1s7nD1 LYS 32 HB3 -0.10 0.03 0.11 -0.04 1.79 1.79 1s7nD1 LYS 32 HG2 -0.16 -0.03 -0.22 -0.04 1.46 1.01 1s7nD1 LYS 32 HG3 -0.25 -0.06 -0.07 -0.04 1.46 1.03 1s7nD1 LYS 32 HD2 -0.12 0.12 -0.05 -0.04 1.69 1.60 1s7nD1 LYS 32 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.47 1s7nD1 LYS 32 HE2 -0.08 -0.04 -0.04 -0.04 2.99 2.78 1s7nD1 LYS 32 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 1s7nD1 ALA 33 H -0.03 0.24 -0.13 -0.55 8.40 7.93 1s7nD1 ALA 33 HA -0.09 0.09 0.32 -0.75 4.34 3.91 1s7nD1 ALA 33 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1s7nD1 TRP 34 H 0.17 0.14 -0.23 -0.55 7.97 7.51 1s7nD1 TRP 34 HA -0.09 0.09 0.49 -0.75 4.62 4.36 1s7nD1 TRP 34 HB2 -0.05 0.00 0.11 -0.04 3.23 3.25 1s7nD1 TRP 34 HB3 -0.07 0.07 0.21 -0.04 3.23 3.40 1s7nD1 TRP 34 HD1 -0.04 0.02 0.06 -0.04 7.22 7.22 1s7nD1 TRP 34 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.15 1s7nD1 TRP 34 HE3 -0.02 0.08 0.12 -0.04 7.59 7.74 1s7nD1 TRP 34 HZ2 0.04 -0.05 0.01 -0.04 7.44 7.40 1s7nD1 TRP 34 HZ3 0.20 0.18 0.12 -0.04 7.13 7.59 1s7nD1 TRP 34 HH2 0.14 -0.03 -0.02 -0.04 7.19 7.24 1s7nD1 LEU 35 H -0.14 0.72 0.05 -0.55 8.37 8.46 1s7nD1 LEU 35 HA -0.93 -0.03 0.33 -0.75 4.35 2.96 1s7nD1 LEU 35 HB2 -0.57 0.10 0.08 -0.04 1.64 1.21 1s7nD1 LEU 35 HB3 -0.85 -0.08 0.01 -0.04 1.64 0.67 1s7nD1 LEU 35 HG -0.16 0.13 0.04 -0.04 1.64 1.60 1s7nD1 LEU 35 HD13 -1.08 -0.01 -0.13 -0.04 0.93 -0.33 1s7nD1 LEU 35 HD23 -0.49 -0.02 0.01 -0.04 0.89 0.35 1s7nD1 GLN 36 H -0.33 0.55 -0.35 -0.55 8.47 7.79 1s7nD1 GLN 36 HA -0.41 0.22 0.48 -0.75 4.36 3.91 1s7nD1 GLN 36 HB2 -0.21 0.13 0.11 -0.04 2.15 2.14 1s7nD1 GLN 36 HB3 -0.22 -0.07 0.11 -0.04 2.02 1.79 1s7nD1 GLN 36 HG2 -0.36 -0.07 0.01 -0.04 2.40 1.94 1s7nD1 GLN 36 HG3 -0.34 0.21 0.06 -0.04 2.39 2.27 1s7nD1 GLN 36 HE21 -0.18 0.05 -0.10 -0.04 6.97 6.69 1s7nD1 GLN 36 HE22 -0.28 -0.12 -0.46 -0.04 7.69 6.79 1s7nD1 GLN 37 H -0.34 0.52 -0.38 -0.55 8.47 7.72 1s7nD1 GLN 37 HA -0.19 0.07 0.58 -0.75 4.36 4.07 1s7nD1 GLN 37 HB2 -0.26 0.08 0.12 -0.04 2.15 2.05 1s7nD1 GLN 37 HB3 -0.13 -0.08 0.14 -0.04 2.02 1.91 1s7nD1 GLN 37 HG2 -0.10 0.20 0.16 -0.04 2.40 2.62 1s7nD1 GLN 37 HG3 -0.02 -0.09 0.08 -0.04 2.39 2.32 1s7nD1 GLN 37 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1s7nD1 GLN 37 HE22 -0.04 0.03 0.00 -0.04 7.69 7.65 1s7nD1 SER 38 H -0.42 0.50 -0.13 -0.55 8.46 7.86 1s7nD1 SER 38 HA -0.26 0.21 1.05 -0.75 4.49 4.75 1s7nD1 SER 38 HB2 -0.37 0.05 0.05 -0.04 3.95 3.64 1s7nD1 SER 38 HB3 -0.22 -0.12 0.12 -0.04 3.93 3.67 1s7nD1 LEU 39 H -0.40 0.44 0.24 -0.55 8.37 8.09 1s7nD1 LEU 39 HA -0.22 0.14 1.01 -0.75 4.35 4.53 1s7nD1 LEU 39 HB2 -0.75 0.07 0.01 -0.04 1.64 0.93 1s7nD1 LEU 39 HB3 -0.60 -0.15 -0.01 -0.04 1.64 0.85 1s7nD1 LEU 39 HG -0.29 -0.06 -0.42 -0.04 1.64 0.83 1s7nD1 LEU 39 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.60 1s7nD1 LEU 39 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1s7nD1 ASP 40 H -0.09 0.16 0.20 -0.55 8.40 8.13 1s7nD1 ASP 40 HA -0.17 0.16 0.68 -0.75 4.63 4.55 1s7nD1 ASP 40 HB2 0.03 0.13 0.12 -0.04 2.71 2.95 1s7nD1 ASP 40 HB3 0.15 -0.00 0.14 -0.04 2.70 2.95 1s7nD1 TRP 41 H 0.09 0.05 0.02 -0.55 7.97 7.58 1s7nD1 TRP 41 HA 0.24 0.08 0.22 -0.75 4.62 4.41 1s7nD1 TRP 41 HB2 0.02 0.02 0.01 -0.04 3.23 3.23 1s7nD1 TRP 41 HB3 0.03 0.01 0.08 -0.04 3.23 3.31 1s7nD1 TRP 41 HD1 -0.06 -0.01 0.02 -0.04 7.22 7.13 1s7nD1 TRP 41 HE1 -0.11 0.02 -0.06 -0.04 10.20 10.01 1s7nD1 TRP 41 HE3 -0.12 -0.03 -0.61 -0.04 7.59 6.79 1s7nD1 TRP 41 HZ2 -1.12 -0.01 -0.12 -0.04 7.44 6.15 1s7nD1 TRP 41 HZ3 -0.20 -0.01 -0.13 -0.04 7.13 6.75 1s7nD1 TRP 41 HH2 -0.76 -0.01 -0.12 -0.04 7.19 6.26 1s7nD1 PRO 42 HA -0.22 0.04 0.38 -0.51 4.44 4.12 1s7nD1 PRO 42 HB2 -0.58 0.11 -0.09 -0.04 2.28 1.68 1s7nD1 PRO 42 HB3 -0.79 -0.00 0.03 -0.04 2.02 1.22 1s7nD1 PRO 42 HG2 -1.15 0.06 -0.20 -0.04 2.03 0.70 1s7nD1 PRO 42 HG3 -2.93 -0.01 -0.09 -0.04 2.03 -1.05 1s7nD1 PRO 42 HD2 -0.68 0.39 -0.54 -0.04 3.68 2.81 1s7nD1 PRO 42 HD3 -1.48 -0.11 -0.30 -0.04 3.65 1.73 1s7nD1 GLN 43 H -0.37 0.45 -0.34 -0.55 8.47 7.66 1s7nD1 GLN 43 HA -0.27 0.04 0.35 -0.75 4.36 3.72 1s7nD1 GLN 43 HB2 -0.83 0.09 0.09 -0.04 2.15 1.47 1s7nD1 GLN 43 HB3 -0.43 -0.05 0.07 -0.04 2.02 1.57 1s7nD1 GLN 43 HG2 -0.31 0.04 0.15 -0.04 2.40 2.24 1s7nD1 GLN 43 HG3 -0.23 -0.09 0.13 -0.04 2.39 2.16 1s7nD1 GLN 43 HE21 -0.15 -0.01 0.04 -0.04 6.97 6.81 1s7nD1 GLN 43 HE22 -0.19 0.06 0.09 -0.04 7.69 7.61 1s7nD1 TYR 44 H -0.19 0.39 -0.43 -0.55 8.29 7.51 1s7nD1 TYR 44 HA 0.04 0.15 0.60 -0.75 4.56 4.59 1s7nD1 TYR 44 HB2 0.09 0.04 0.03 -0.04 3.06 3.18 1s7nD1 TYR 44 HB3 0.08 -0.06 0.11 -0.04 2.98 3.08 1s7nD1 TYR 44 HD2 0.08 0.04 -0.02 -0.04 7.15 7.21 1s7nD1 TYR 44 HE2 0.05 -0.05 -0.14 -0.04 6.85 6.68 1s7nD1 VAL 45 H 0.00 0.62 -0.39 -0.55 8.24 7.92 1s7nD1 VAL 45 HA 0.14 0.01 0.60 -0.75 4.13 4.12 1s7nD1 VAL 45 HB -0.01 0.13 0.07 -0.04 2.12 2.27 1s7nD1 VAL 45 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.81 1s7nD1 VAL 45 HG23 0.17 -0.03 -0.02 -0.04 0.95 1.03 1s7nD1 THR 46 H 0.18 0.01 -0.05 -0.55 8.28 7.87 1s7nD1 THR 46 HA 0.09 0.23 0.66 -0.75 4.39 4.62 1s7nD1 THR 46 HB 0.07 -0.03 0.10 -0.04 4.32 4.42 1s7nD1 THR 46 HG23 0.07 0.05 -0.18 -0.04 1.22 1.12 1s7nD1 SER 47 H 0.10 0.14 0.17 -0.55 8.46 8.32 1s7nD1 SER 47 HA 0.05 0.31 0.86 -0.75 4.49 4.96 1s7nD1 SER 47 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1s7nD1 SER 47 HB3 0.03 0.15 0.09 -0.04 3.93 4.16 1s7nD1 GLN 48 H -0.33 0.27 0.19 -0.55 8.47 8.06 1s7nD1 GLN 48 HA -0.93 0.09 0.35 -0.75 4.36 3.12 1s7nD1 GLN 48 HB2 -0.32 0.06 0.18 -0.04 2.15 2.03 1s7nD1 GLN 48 HB3 -0.15 0.04 0.03 -0.04 2.02 1.90 1s7nD1 GLN 48 HG2 -0.09 -0.05 -0.04 -0.04 2.40 2.18 1s7nD1 GLN 48 HG3 -0.20 0.04 0.05 -0.04 2.39 2.24 1s7nD1 GLN 48 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 1s7nD1 GLN 48 HE22 0.03 0.03 0.05 -0.04 7.69 7.77 1s7nD1 GLU 49 H -0.08 0.08 -0.24 -0.55 8.60 7.81 1s7nD1 GLU 49 HA -0.01 0.10 0.31 -0.75 4.29 3.93 1s7nD1 GLU 49 HB2 0.00 0.04 -0.03 -0.04 2.09 2.07 1s7nD1 GLU 49 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 1s7nD1 GLU 49 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 1s7nD1 GLU 49 HG3 -0.03 -0.19 0.07 -0.04 2.34 2.14 1s7nD1 GLU 50 H 0.02 0.07 -0.32 -0.55 8.60 7.82 1s7nD1 GLU 50 HA 0.08 0.07 0.46 -0.75 4.29 4.14 1s7nD1 GLU 50 HB2 0.13 0.12 0.21 -0.04 2.09 2.51 1s7nD1 GLU 50 HB3 0.18 0.08 0.01 -0.04 1.99 2.22 1s7nD1 GLU 50 HG2 0.07 -0.12 0.10 -0.04 2.34 2.34 1s7nD1 GLU 50 HG3 0.10 0.10 0.07 -0.04 2.34 2.57 1s7nD1 THR 51 H 0.12 0.44 -0.05 -0.55 8.28 8.24 1s7nD1 THR 51 HA 0.22 0.04 0.47 -0.75 4.39 4.37 1s7nD1 THR 51 HB 0.21 0.08 0.13 -0.04 4.32 4.70 1s7nD1 THR 51 HG23 0.21 -0.01 -0.13 -0.04 1.22 1.24 1s7nD1 ARG 52 H 0.06 0.64 -0.16 -0.55 8.46 8.45 1s7nD1 ARG 52 HA 0.07 -0.04 0.41 -0.75 4.34 4.02 1s7nD1 ARG 52 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 1s7nD1 ARG 52 HB3 0.02 0.20 0.14 -0.04 1.80 2.13 1s7nD1 ARG 52 HG2 0.01 0.04 -0.19 -0.04 1.67 1.49 1s7nD1 ARG 52 HG3 0.02 -0.09 0.03 -0.04 1.67 1.59 1s7nD1 ARG 52 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1s7nD1 ARG 52 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1s7nD1 LYS 53 H 0.05 0.36 -0.33 -0.55 8.42 7.95 1s7nD1 LYS 53 HA -0.02 0.00 0.36 -0.75 4.32 3.91 1s7nD1 LYS 53 HB2 0.03 0.11 0.31 -0.04 1.87 2.28 1s7nD1 LYS 53 HB3 -0.14 -0.01 0.09 -0.04 1.79 1.69 1s7nD1 LYS 53 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.37 1s7nD1 LYS 53 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1s7nD1 LYS 53 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1s7nD1 LYS 53 HD3 0.01 0.16 0.01 -0.04 1.68 1.82 1s7nD1 LYS 53 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1s7nD1 LYS 53 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1s7nD1 HIS 54 H 0.15 0.43 -0.06 -0.55 8.41 8.38 1s7nD1 HIS 54 HA 0.01 0.04 0.39 -0.75 4.63 4.31 1s7nD1 HIS 54 HB2 0.03 0.07 0.12 -0.04 3.26 3.45 1s7nD1 HIS 54 HB3 -0.01 -0.03 -0.08 -0.04 3.20 3.03 1s7nD1 HIS 54 HD2 -0.02 -0.00 -0.02 -0.04 6.97 6.88 1s7nD1 HIS 54 HE1 0.07 0.03 -0.03 -0.04 7.75 7.77 1s7nD1 VAL 55 H 0.12 0.57 -0.16 -0.55 8.24 8.22 1s7nD1 VAL 55 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 1s7nD1 VAL 55 HB 0.07 0.11 0.15 -0.04 2.12 2.41 1s7nD1 VAL 55 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.69 1s7nD1 VAL 55 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1s7nD1 GLN 56 H 0.03 0.88 -0.11 -0.55 8.47 8.73 1s7nD1 GLN 56 HA 0.01 -0.07 0.31 -0.75 4.36 3.86 1s7nD1 GLN 56 HB2 -0.00 0.20 0.19 -0.04 2.15 2.50 1s7nD1 GLN 56 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.94 1s7nD1 GLN 56 HG2 0.00 -0.11 0.04 -0.04 2.40 2.29 1s7nD1 GLN 56 HG3 0.01 0.21 0.05 -0.04 2.39 2.63 1s7nD1 GLN 56 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1s7nD1 GLN 56 HE22 -0.01 0.06 -0.00 -0.04 7.69 7.70 1s7nD1 GLY 57 H -0.01 0.53 -0.15 -0.55 8.43 8.26 1s7nD1 GLY 57 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 1s7nD1 GLY 57 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 1s7nD1 ASN 58 H 0.04 0.77 -0.05 -0.55 8.53 8.74 1s7nD1 ASN 58 HA 0.05 0.00 0.41 -0.75 4.76 4.46 1s7nD1 ASN 58 HB2 0.04 0.06 0.12 -0.04 2.88 3.07 1s7nD1 ASN 58 HB3 0.04 -0.09 -0.08 -0.04 2.79 2.61 1s7nD1 ASN 58 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.84 1s7nD1 ASN 58 HD22 0.01 -0.06 -0.14 -0.04 7.74 7.50 1s7nD1 ILE 59 H 0.02 0.86 -0.09 -0.55 8.25 8.49 1s7nD1 ILE 59 HA -0.01 -0.00 0.37 -0.75 4.18 3.78 1s7nD1 ILE 59 HB 0.00 0.17 0.17 -0.04 1.89 2.19 1s7nD1 ILE 59 HG12 -0.05 0.17 -0.05 -0.04 1.49 1.52 1s7nD1 ILE 59 HG13 0.00 0.21 -0.05 -0.04 1.21 1.33 1s7nD1 ILE 59 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1s7nD1 ILE 59 HD13 -0.01 -0.08 -0.16 -0.04 0.88 0.59 1s7nD1 LEU 60 H 0.03 0.45 -0.23 -0.55 8.37 8.07 1s7nD1 LEU 60 HA 0.05 0.00 0.37 -0.75 4.35 4.02 1s7nD1 LEU 60 HB2 0.03 0.21 0.20 -0.04 1.64 2.04 1s7nD1 LEU 60 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1s7nD1 LEU 60 HG 0.01 0.06 0.07 -0.04 1.64 1.74 1s7nD1 LEU 60 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1s7nD1 LEU 60 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1s7nD1 LEU 61 H 0.07 0.48 -0.07 -0.55 8.37 8.31 1s7nD1 LEU 61 HA 0.15 0.01 0.41 -0.75 4.35 4.16 1s7nD1 LEU 61 HB2 0.09 0.09 0.03 -0.04 1.64 1.81 1s7nD1 LEU 61 HB3 0.13 -0.07 -0.08 -0.04 1.64 1.58 1s7nD1 LEU 61 HG 0.05 0.27 0.08 -0.04 1.64 2.00 1s7nD1 LEU 61 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1s7nD1 LEU 61 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 1s7nD1 HIS 62 H 0.16 0.54 -0.36 -0.55 8.41 8.20 1s7nD1 HIS 62 HA 0.03 0.31 0.39 -0.75 4.63 4.60 1s7nD1 HIS 62 HB2 -0.05 -0.07 0.03 -0.04 3.26 3.14 1s7nD1 HIS 62 HB3 -0.02 0.17 0.20 -0.04 3.20 3.51 1s7nD1 HIS 62 HD2 0.03 0.08 -0.24 -0.04 6.97 6.80 1s7nD1 HIS 62 HE1 -1.47 -0.02 -0.06 -0.04 7.75 6.16 1s7nD1 GLN 63 H 0.14 0.68 0.07 -0.55 8.47 8.82 1s7nD1 GLN 63 HA 0.16 0.01 0.55 -0.75 4.36 4.32 1s7nD1 GLN 63 HB2 0.07 0.04 0.21 -0.04 2.15 2.43 1s7nD1 GLN 63 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 1s7nD1 GLN 63 HG2 0.04 -0.04 0.06 -0.04 2.40 2.42 1s7nD1 GLN 63 HG3 0.03 0.21 0.10 -0.04 2.39 2.69 1s7nD1 GLN 63 HE21 0.01 -0.05 0.01 -0.04 6.97 6.89 1s7nD1 GLN 63 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1s7nD1 ARG 64 H 0.12 0.68 -0.06 -0.55 8.46 8.65 1s7nD1 ARG 64 HA 0.10 0.04 0.44 -0.75 4.34 4.17 1s7nD1 ARG 64 HB2 0.22 0.08 0.15 -0.04 1.90 2.31 1s7nD1 ARG 64 HB3 0.43 -0.06 0.08 -0.04 1.80 2.21 1s7nD1 ARG 64 HG2 0.13 -0.01 0.05 -0.04 1.67 1.80 1s7nD1 ARG 64 HG3 0.10 0.00 0.04 -0.04 1.67 1.77 1s7nD1 ARG 64 HD2 0.12 -0.02 -0.00 -0.04 3.22 3.28 1s7nD1 ARG 64 HD3 0.17 -0.01 0.03 -0.04 3.22 3.37 1s7nD1 GLY 65 H 0.06 0.33 -0.42 -0.55 8.43 7.85 1s7nD1 GLY 65 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 1s7nD1 GLY 65 HA3 -0.13 0.04 0.49 -0.51 4.01 3.90 1s7nD1 TYR 66 H 0.10 0.44 0.02 -0.55 8.29 8.30 1s7nD1 TYR 66 HA 0.02 0.24 0.99 -0.75 4.56 5.05 1s7nD1 TYR 66 HB2 0.02 -0.04 0.11 -0.04 3.06 3.10 1s7nD1 TYR 66 HB3 0.02 -0.06 0.17 -0.04 2.98 3.08 1s7nD1 TYR 66 HD2 0.02 0.01 0.04 -0.04 7.15 7.17 1s7nD1 TYR 66 HE2 0.01 -0.04 0.05 -0.04 6.85 6.83 1s7nD1 ALA 67 H 0.05 0.48 -0.07 -0.55 8.40 8.32 1s7nD1 ALA 67 HA 0.10 0.08 0.22 -0.75 4.34 3.98 1s7nD1 ALA 67 HB3 0.09 0.03 -0.08 -0.04 1.41 1.41 1s7nD1 LYS 68 H 0.06 0.55 0.22 -0.55 8.42 8.69 1s7nD1 LYS 68 HA -0.38 0.16 0.54 -0.75 4.32 3.88 1s7nD1 LYS 68 HB2 -0.16 -0.16 -0.01 -0.04 1.87 1.50 1s7nD1 LYS 68 HB3 -0.38 0.00 -0.05 -0.04 1.79 1.32 1s7nD1 LYS 68 HG2 0.01 0.00 -0.49 -0.04 1.46 0.94 1s7nD1 LYS 68 HG3 -0.09 -0.01 -0.13 -0.04 1.46 1.19 1s7nD1 LYS 68 HD2 -0.61 -0.07 0.02 -0.04 1.69 0.99 1s7nD1 LYS 68 HD3 -0.88 0.08 0.27 -0.04 1.68 1.11 1s7nD1 LYS 68 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1s7nD1 LYS 68 HE3 0.22 -0.07 -0.04 -0.04 2.99 3.06 1s7nD1 MET 69 H 0.26 0.28 0.05 -0.55 8.47 8.52 1s7nD1 MET 69 HA -0.04 0.17 0.97 -0.75 4.52 4.87 1s7nD1 MET 69 HB2 0.01 0.05 -0.18 -0.04 2.15 1.99 1s7nD1 MET 69 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 1s7nD1 MET 69 HG2 -0.02 -0.01 -0.32 -0.04 2.63 2.24 1s7nD1 MET 69 HG3 -0.02 0.02 -0.09 -0.04 2.56 2.42 1s7nD1 MET 69 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 1s7nD1 TYR 70 H 0.05 0.66 0.24 -0.55 8.29 8.70 1s7nD1 TYR 70 HA 0.03 0.19 1.00 -0.75 4.56 5.04 1s7nD1 TYR 70 HB2 -0.07 0.15 0.10 -0.04 3.06 3.19 1s7nD1 TYR 70 HB3 -0.03 -0.03 -0.10 -0.04 2.98 2.78 1s7nD1 TYR 70 HD2 -0.05 0.02 -0.35 -0.04 7.15 6.72 1s7nD1 TYR 70 HE2 0.04 0.03 -0.16 -0.04 6.85 6.72 1s7nD1 LEU 71 H 0.07 0.77 0.28 -0.55 8.37 8.94 1s7nD1 LEU 71 HA -0.16 0.17 1.04 -0.75 4.35 4.64 1s7nD1 LEU 71 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1s7nD1 LEU 71 HB3 -0.32 -0.01 0.05 -0.04 1.64 1.32 1s7nD1 LEU 71 HG -0.10 0.02 -0.06 -0.04 1.64 1.46 1s7nD1 LEU 71 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.50 1s7nD1 LEU 71 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.62 1s7nD1 ILE 72 H -0.29 0.68 0.24 -0.55 8.25 8.32 1s7nD1 ILE 72 HA -0.08 0.26 0.78 -0.75 4.18 4.39 1s7nD1 ILE 72 HB -0.31 -0.15 -0.01 -0.04 1.89 1.38 1s7nD1 ILE 72 HG12 -0.12 0.07 -0.19 -0.04 1.49 1.21 1s7nD1 ILE 72 HG13 -0.15 -0.03 -0.29 -0.04 1.21 0.70 1s7nD1 ILE 72 HG23 -0.18 -0.00 -0.29 -0.04 0.93 0.42 1s7nD1 ILE 72 HD13 -0.17 -0.01 -0.28 -0.04 0.88 0.38 1s7nD1 PHE 73 H 0.09 0.77 0.36 -0.55 8.34 9.00 1s7nD1 PHE 73 HA -0.17 0.22 0.90 -0.75 4.62 4.82 1s7nD1 PHE 73 HB2 -0.08 0.12 0.06 -0.04 3.15 3.21 1s7nD1 PHE 73 HB3 -0.07 -0.11 -0.19 -0.04 3.06 2.66 1s7nD1 PHE 73 HD2 -0.09 0.05 -0.46 -0.04 7.28 6.73 1s7nD1 PHE 73 HE2 -0.21 0.03 -0.12 -0.04 7.38 7.04 1s7nD1 PHE 73 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 1s7nD1 CYS 74 H -0.16 0.68 0.19 -0.55 8.50 8.67 1s7nD1 CYS 74 HA -0.02 0.30 0.91 -0.75 4.58 5.02 1s7nD1 CYS 74 HB2 -0.22 -0.07 -0.05 -0.04 2.97 2.59 1s7nD1 CYS 74 HB3 -0.27 0.05 0.13 -0.04 2.97 2.85 1s7nD1 GLN 75 H 0.03 0.83 0.32 -0.55 8.47 9.11 1s7nD1 GLN 75 HA 0.04 0.07 0.36 -0.75 4.36 4.07 1s7nD1 GLN 75 HB2 0.08 0.08 -0.13 -0.04 2.15 2.14 1s7nD1 GLN 75 HB3 0.05 0.01 0.21 -0.04 2.02 2.25 1s7nD1 GLN 75 HG2 0.03 0.04 0.12 -0.04 2.40 2.55 1s7nD1 GLN 75 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.32 1s7nD1 GLN 75 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1s7nD1 GLN 75 HE22 0.03 0.02 0.04 -0.04 7.69 7.74 1s7nD1 ASN 76 H 0.10 0.07 -0.51 -0.55 8.53 7.64 1s7nD1 ASN 76 HA 0.17 -0.04 0.12 -0.75 4.76 4.26 1s7nD1 ASN 76 HB2 0.05 0.05 -0.74 -0.04 2.88 2.20 1s7nD1 ASN 76 HB3 0.08 0.01 0.13 -0.04 2.79 2.97 1s7nD1 ASN 76 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 1s7nD1 ASN 76 HD22 0.04 -0.01 0.09 -0.04 7.74 7.82 1s7nD1 GLU 77 H 0.09 0.70 -0.30 -0.55 8.60 8.54 1s7nD1 GLU 77 HA 0.11 0.12 0.87 -0.75 4.29 4.64 1s7nD1 GLU 77 HB2 0.11 0.06 -0.01 -0.04 2.09 2.21 1s7nD1 GLU 77 HB3 0.11 0.03 0.08 -0.04 1.99 2.18 1s7nD1 GLU 77 HG2 0.07 0.10 -0.15 -0.04 2.34 2.32 1s7nD1 GLU 77 HG3 0.10 -0.03 0.04 -0.04 2.34 2.41 1s7nD1 MET 78 H -0.12 0.14 0.10 -0.55 8.47 8.04 1s7nD1 MET 78 HA -1.39 0.09 0.44 -0.75 4.52 2.91 1s7nD1 MET 78 HB2 -0.39 0.02 0.09 -0.04 2.15 1.83 1s7nD1 MET 78 HB3 -0.24 -0.01 0.09 -0.04 2.03 1.83 1s7nD1 MET 78 HG2 -0.51 -0.03 -0.10 -0.04 2.63 1.95 1s7nD1 MET 78 HG3 -0.91 0.03 -0.03 -0.04 2.56 1.61 1s7nD1 MET 78 HE3 0.03 0.02 0.01 -0.04 2.10 2.12 1s7nD1 ALA 79 H -0.64 0.90 0.54 -0.55 8.40 8.65 1s7nD1 ALA 79 HA -0.58 0.20 1.03 -0.75 4.34 4.24 1s7nD1 ALA 79 HB3 -1.07 -0.00 -0.01 -0.04 1.41 0.29 1s7nD1 GLY 80 H -0.51 0.30 0.31 -0.55 8.43 7.98 1s7nD1 GLY 80 HA2 -0.92 0.04 0.36 -0.51 4.01 2.98 1s7nD1 GLY 80 HA3 -0.48 0.10 0.60 -0.51 4.01 3.72 1s7nD1 VAL 81 H -0.85 0.71 0.36 -0.55 8.24 7.91 1s7nD1 VAL 81 HA -0.28 0.23 1.18 -0.75 4.13 4.50 1s7nD1 VAL 81 HB -0.54 -0.06 0.03 -0.04 2.12 1.51 1s7nD1 VAL 81 HG13 -0.04 0.02 -0.20 -0.04 0.97 0.70 1s7nD1 VAL 81 HG23 -0.37 -0.01 -0.22 -0.04 0.95 0.30 1s7nD1 LEU 82 H -0.06 0.76 0.28 -0.55 8.37 8.80 1s7nD1 LEU 82 HA 0.06 0.19 1.00 -0.75 4.35 4.84 1s7nD1 LEU 82 HB2 -0.04 -0.06 -0.08 -0.04 1.64 1.42 1s7nD1 LEU 82 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1s7nD1 LEU 82 HG -0.08 0.03 -0.31 -0.04 1.64 1.24 1s7nD1 LEU 82 HD13 0.12 0.03 -0.00 -0.04 0.93 1.04 1s7nD1 LEU 82 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 1s7nD1 SER 83 H 0.05 0.72 0.35 -0.55 8.46 9.03 1s7nD1 SER 83 HA -0.05 0.15 0.99 -0.75 4.49 4.82 1s7nD1 SER 83 HB2 0.02 -0.10 -0.05 -0.04 3.95 3.78 1s7nD1 SER 83 HB3 0.01 0.23 0.00 -0.04 3.93 4.13 1s7nD1 PHE 84 H -0.03 0.43 0.17 -0.55 8.34 8.37 1s7nD1 PHE 84 HA 0.07 0.25 0.86 -0.75 4.62 5.04 1s7nD1 PHE 84 HB2 -0.06 -0.11 0.05 -0.04 3.15 2.99 1s7nD1 PHE 84 HB3 -0.01 0.09 -0.10 -0.04 3.06 2.99 1s7nD1 PHE 84 HD2 -0.11 0.04 -0.19 -0.04 7.28 6.98 1s7nD1 PHE 84 HE2 -0.42 0.02 -0.17 -0.04 7.38 6.77 1s7nD1 PHE 84 HZ 0.25 0.06 -0.23 -0.04 7.32 7.35 1s7nD1 ASN 85 H 0.18 0.36 0.07 -0.55 8.53 8.59 1s7nD1 ASN 85 HA 0.06 -0.03 0.31 -0.75 4.76 4.36 1s7nD1 ASN 85 HB2 0.10 0.03 -0.02 -0.04 2.88 2.95 1s7nD1 ASN 85 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 1s7nD1 ASN 85 HD21 0.03 -0.03 -0.19 -0.04 7.03 6.80 1s7nD1 ASN 85 HD22 0.08 0.02 -0.16 -0.04 7.74 7.64 1s7nD1 ALA 86 H 0.21 0.23 -0.19 -0.55 8.40 8.11 1s7nD1 ALA 86 HA 0.12 0.33 0.74 -0.75 4.34 4.78 1s7nD1 ALA 86 HB3 0.13 -0.00 -0.06 -0.04 1.41 1.44 1s7nD1 ILE 87 H 0.10 0.74 0.27 -0.55 8.25 8.81 1s7nD1 ILE 87 HA -0.10 0.18 0.94 -0.75 4.18 4.44 1s7nD1 ILE 87 HB -0.08 0.09 -0.13 -0.04 1.89 1.72 1s7nD1 ILE 87 HG12 -0.35 -0.01 -0.19 -0.04 1.49 0.90 1s7nD1 ILE 87 HG13 -0.03 -0.15 -0.58 -0.04 1.21 0.41 1s7nD1 ILE 87 HG23 -0.17 -0.01 -0.23 -0.04 0.93 0.48 1s7nD1 ILE 87 HD13 -0.01 -0.01 -0.41 -0.04 0.88 0.41 1s7nD1 GLU 88 H -0.08 0.78 0.24 -0.55 8.60 9.00 1s7nD1 GLU 88 HA 0.06 0.15 0.77 -0.75 4.29 4.52 1s7nD1 GLU 88 HB2 -0.02 0.02 0.20 -0.04 2.09 2.25 1s7nD1 GLU 88 HB3 0.02 -0.14 0.10 -0.04 1.99 1.93 1s7nD1 GLU 88 HG2 0.09 0.01 0.01 -0.04 2.34 2.40 1s7nD1 GLU 88 HG3 0.16 0.03 -0.18 -0.04 2.34 2.30 1s7nD1 PRO 89 HA -0.10 0.16 0.45 -0.51 4.44 4.43 1s7nD1 PRO 89 HB2 -0.04 -0.06 0.13 -0.04 2.28 2.27 1s7nD1 PRO 89 HB3 -0.12 0.09 0.11 -0.04 2.02 2.06 1s7nD1 PRO 89 HG2 -0.49 0.04 0.08 -0.04 2.03 1.61 1s7nD1 PRO 89 HG3 -0.37 0.24 0.06 -0.04 2.03 1.92 1s7nD1 PRO 89 HD2 0.09 -0.00 0.21 -0.04 3.68 3.94 1s7nD1 PRO 89 HD3 0.02 0.47 0.10 -0.04 3.65 4.20 1s7nD1 ILE 90 H 0.01 0.10 -0.05 -0.55 8.25 7.76 1s7nD1 ILE 90 HA -0.01 0.11 0.36 -0.75 4.18 3.88 1s7nD1 ILE 90 HB 0.01 -0.04 0.00 -0.04 1.89 1.82 1s7nD1 ILE 90 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 1s7nD1 ILE 90 HG13 0.03 -0.04 0.09 -0.04 1.21 1.25 1s7nD1 ILE 90 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.87 1s7nD1 ILE 90 HD13 0.02 -0.00 0.02 -0.04 0.88 0.87 1s7nD1 ASN 91 H -0.02 0.08 -0.33 -0.55 8.53 7.70 1s7nD1 ASN 91 HA -0.03 0.18 0.80 -0.75 4.76 4.96 1s7nD1 ASN 91 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.82 1s7nD1 ASN 91 HB3 -0.05 -0.01 0.07 -0.04 2.79 2.77 1s7nD1 ASN 91 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1s7nD1 ASN 91 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1s7nD1 LYS 92 H -0.08 0.35 -0.22 -0.55 8.42 7.92 1s7nD1 LYS 92 HA -0.14 0.20 0.42 -0.75 4.32 4.05 1s7nD1 LYS 92 HB2 -0.09 0.10 -0.21 -0.04 1.87 1.63 1s7nD1 LYS 92 HB3 -0.13 -0.25 0.11 -0.04 1.79 1.48 1s7nD1 LYS 92 HG2 -0.07 0.21 0.10 -0.04 1.46 1.66 1s7nD1 LYS 92 HG3 -0.06 0.07 -0.09 -0.04 1.46 1.34 1s7nD1 LYS 92 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.46 1s7nD1 LYS 92 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.49 1s7nD1 LYS 92 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.97 1s7nD1 LYS 92 HE3 -0.03 -0.11 0.02 -0.04 2.99 2.83 1s7nD1 ALA 93 H -0.17 0.28 0.02 -0.55 8.40 7.98 1s7nD1 ALA 93 HA -0.39 0.32 1.07 -0.75 4.34 4.59 1s7nD1 ALA 93 HB3 -0.22 -0.00 -0.06 -0.04 1.41 1.09 1s7nD1 ALA 94 H -0.52 0.62 0.41 -0.55 8.40 8.36 1s7nD1 ALA 94 HA -0.28 0.27 1.07 -0.75 4.34 4.65 1s7nD1 ALA 94 HB3 -0.83 -0.01 -0.10 -0.04 1.41 0.44 1s7nD1 TYR 95 H 0.11 0.70 0.34 -0.55 8.29 8.89 1s7nD1 TYR 95 HA 0.09 0.19 0.95 -0.75 4.56 5.04 1s7nD1 TYR 95 HB2 0.05 -0.09 0.14 -0.04 3.06 3.12 1s7nD1 TYR 95 HB3 0.06 0.02 0.02 -0.04 2.98 3.04 1s7nD1 TYR 95 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 1s7nD1 TYR 95 HE2 0.01 0.00 -0.16 -0.04 6.85 6.67 1s7nD1 ILE 96 H 0.22 0.73 0.41 -0.55 8.25 9.05 1s7nD1 ILE 96 HA 0.31 0.27 0.94 -0.75 4.18 4.95 1s7nD1 ILE 96 HB 0.20 0.05 0.14 -0.04 1.89 2.24 1s7nD1 ILE 96 HG12 0.52 0.02 -0.07 -0.04 1.49 1.91 1s7nD1 ILE 96 HG13 0.50 -0.06 -0.15 -0.04 1.21 1.46 1s7nD1 ILE 96 HG23 0.24 -0.03 -0.19 -0.04 0.93 0.91 1s7nD1 ILE 96 HD13 0.50 -0.00 -0.16 -0.04 0.88 1.17 1s7nD1 GLY 97 H 0.09 0.69 0.43 -0.55 8.43 9.10 1s7nD1 GLY 97 HA2 -0.19 0.16 0.87 -0.51 4.01 4.35 1s7nD1 GLY 97 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.80 1s7nD1 TYR 98 H -0.26 0.30 0.23 -0.55 8.29 8.01 1s7nD1 TYR 98 HA 0.08 0.23 0.50 -0.75 4.56 4.62 1s7nD1 TYR 98 HB2 0.02 -0.05 0.08 -0.04 3.06 3.06 1s7nD1 TYR 98 HB3 0.00 0.07 0.20 -0.04 2.98 3.21 1s7nD1 TYR 98 HD2 0.06 0.03 -0.33 -0.04 7.15 6.87 1s7nD1 TYR 98 HE2 -0.03 -0.00 -0.12 -0.04 6.85 6.65 1s7nD1 TRP 99 H 0.08 0.61 0.35 -0.55 7.97 8.46 1s7nD1 TRP 99 HA 0.25 0.04 0.38 -0.75 4.62 4.54 1s7nD1 TRP 99 HB2 0.17 0.05 0.10 -0.04 3.23 3.51 1s7nD1 TRP 99 HB3 0.21 0.14 0.11 -0.04 3.23 3.65 1s7nD1 TRP 99 HD1 0.24 -0.00 -0.28 -0.04 7.22 7.14 1s7nD1 TRP 99 HE1 0.06 0.02 -0.14 -0.04 10.20 10.09 1s7nD1 TRP 99 HE3 0.26 0.20 -0.49 -0.04 7.59 7.52 1s7nD1 TRP 99 HZ2 0.16 0.01 -0.16 -0.04 7.44 7.41 1s7nD1 TRP 99 HZ3 0.17 0.00 -0.26 -0.04 7.13 7.00 1s7nD1 TRP 99 HH2 0.12 0.00 -0.35 -0.04 7.19 6.92 1s7nD1 LEU 100 H 0.50 0.21 0.15 -0.55 8.37 8.68 1s7nD1 LEU 100 HA -0.11 0.15 1.00 -0.75 4.35 4.63 1s7nD1 LEU 100 HB2 0.26 -0.07 -0.05 -0.04 1.64 1.74 1s7nD1 LEU 100 HB3 0.17 0.20 -0.05 -0.04 1.64 1.91 1s7nD1 LEU 100 HG 0.02 -0.07 -0.20 -0.04 1.64 1.35 1s7nD1 LEU 100 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.74 1s7nD1 LEU 100 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.62 1s7nD1 ASP 101 H 0.09 0.73 0.30 -0.55 8.40 8.97 1s7nD1 ASP 101 HA 0.51 0.07 0.50 -0.75 4.63 4.96 1s7nD1 ASP 101 HB2 0.25 0.07 0.09 -0.04 2.71 3.07 1s7nD1 ASP 101 HB3 0.38 0.10 0.21 -0.04 2.70 3.34 1s7nD1 GLU 102 H -0.01 0.18 0.20 -0.55 8.60 8.42 1s7nD1 GLU 102 HA -0.65 0.06 0.25 -0.75 4.29 3.19 1s7nD1 GLU 102 HB2 -1.08 0.02 0.20 -0.04 2.09 1.18 1s7nD1 GLU 102 HB3 -0.51 0.03 0.07 -0.04 1.99 1.53 1s7nD1 GLU 102 HG2 -0.78 0.01 0.01 -0.04 2.34 1.54 1s7nD1 GLU 102 HG3 -2.50 -0.02 0.09 -0.04 2.34 -0.13 1s7nD1 SER 103 H -0.11 0.07 -0.27 -0.55 8.46 7.61 1s7nD1 SER 103 HA -0.21 0.15 0.51 -0.75 4.49 4.19 1s7nD1 SER 103 HB2 -0.24 0.05 0.12 -0.04 3.95 3.83 1s7nD1 SER 103 HB3 -0.18 -0.02 0.06 -0.04 3.93 3.75 1s7nD1 PHE 104 H 0.10 0.55 -0.34 -0.55 8.34 8.09 1s7nD1 PHE 104 HA -0.04 0.24 0.83 -0.75 4.62 4.89 1s7nD1 PHE 104 HB2 -0.03 0.12 0.12 -0.04 3.15 3.32 1s7nD1 PHE 104 HB3 -0.04 -0.14 0.12 -0.04 3.06 2.96 1s7nD1 PHE 104 HD2 -0.04 -0.05 0.02 -0.04 7.28 7.17 1s7nD1 PHE 104 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.28 1s7nD1 PHE 104 HZ -0.03 0.04 -0.07 -0.04 7.32 7.22 1s7nD1 GLN 105 H -0.01 0.31 -0.27 -0.55 8.47 7.96 1s7nD1 GLN 105 HA 0.07 -0.06 0.38 -0.75 4.36 3.99 1s7nD1 GLN 105 HB2 -0.01 0.14 0.03 -0.04 2.15 2.27 1s7nD1 GLN 105 HB3 0.06 -0.12 0.12 -0.04 2.02 2.03 1s7nD1 GLN 105 HG2 0.20 -0.10 -0.04 -0.04 2.40 2.41 1s7nD1 GLN 105 HG3 0.05 0.11 -0.02 -0.04 2.39 2.49 1s7nD1 GLN 105 HE21 -0.13 -0.04 0.05 -0.04 6.97 6.81 1s7nD1 GLN 105 HE22 -0.28 0.40 0.17 -0.04 7.69 7.94 1s7nD1 GLY 106 H 0.02 0.05 0.16 -0.55 8.43 8.11 1s7nD1 GLY 106 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1s7nD1 GLY 106 HA3 -0.01 0.19 0.40 -0.51 4.01 4.08 1s7nD1 GLN 107 H 0.02 -0.04 -0.24 -0.55 8.47 7.65 1s7nD1 GLN 107 HA 0.00 0.35 1.02 -0.75 4.36 4.98 1s7nD1 GLN 107 HB2 0.05 -0.04 -0.02 -0.04 2.15 2.10 1s7nD1 GLN 107 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1s7nD1 GLN 107 HG2 -0.00 0.05 -0.19 -0.04 2.40 2.22 1s7nD1 GLN 107 HG3 0.01 0.23 -0.41 -0.04 2.39 2.17 1s7nD1 GLN 107 HE21 -0.06 -0.05 -0.00 -0.04 6.97 6.82 1s7nD1 GLN 107 HE22 -0.05 0.14 -0.07 -0.04 7.69 7.67 1s7nD1 GLY 108 H -0.01 0.01 -0.01 -0.55 8.43 7.88 1s7nD1 GLY 108 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 1s7nD1 GLY 108 HA3 -0.02 0.26 0.46 -0.51 4.01 4.20 1s7nD1 ILE 109 H -0.00 0.09 -0.37 -0.55 8.25 7.42 1s7nD1 ILE 109 HA -0.04 0.14 0.28 -0.75 4.18 3.81 1s7nD1 ILE 109 HB -0.01 -0.01 0.02 -0.04 1.89 1.84 1s7nD1 ILE 109 HG12 0.00 0.00 -0.08 -0.04 1.49 1.38 1s7nD1 ILE 109 HG13 0.03 -0.02 -0.12 -0.04 1.21 1.06 1s7nD1 ILE 109 HG23 -0.11 0.01 -0.23 -0.04 0.93 0.55 1s7nD1 ILE 109 HD13 0.15 0.08 -0.00 -0.04 0.88 1.07 1s7nD1 MET 110 H -0.07 0.03 -0.18 -0.55 8.47 7.71 1s7nD1 MET 110 HA -0.13 0.13 0.29 -0.75 4.52 4.05 1s7nD1 MET 110 HB2 -0.14 -0.01 -0.05 -0.04 2.15 1.92 1s7nD1 MET 110 HB3 -0.20 -0.03 -0.02 -0.04 2.03 1.73 1s7nD1 MET 110 HG2 -0.69 0.01 -0.14 -0.04 2.63 1.77 1s7nD1 MET 110 HG3 -0.51 0.05 -0.24 -0.04 2.56 1.82 1s7nD1 MET 110 HE3 -0.05 0.02 -0.20 -0.04 2.10 1.82 1s7nD1 SER 111 H -0.10 -0.03 -0.25 -0.55 8.46 7.53 1s7nD1 SER 111 HA -0.10 0.09 0.36 -0.75 4.49 4.09 1s7nD1 SER 111 HB2 -0.06 -0.04 0.07 -0.04 3.95 3.87 1s7nD1 SER 111 HB3 -0.05 0.13 -0.06 -0.04 3.93 3.91 1s7nD1 GLN 112 H -0.05 0.64 -0.15 -0.55 8.47 8.36 1s7nD1 GLN 112 HA -0.03 0.06 0.32 -0.75 4.36 3.96 1s7nD1 GLN 112 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 1s7nD1 GLN 112 HB3 -0.03 0.00 -0.04 -0.04 2.02 1.91 1s7nD1 GLN 112 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.33 1s7nD1 GLN 112 HG3 -0.03 0.09 0.07 -0.04 2.39 2.49 1s7nD1 GLN 112 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.81 1s7nD1 GLN 112 HE22 -0.02 0.01 -0.13 -0.04 7.69 7.51 1s7nD1 SER 113 H -0.07 0.45 -0.32 -0.55 8.46 7.98 1s7nD1 SER 113 HA -0.08 0.04 0.35 -0.75 4.49 4.05 1s7nD1 SER 113 HB2 -0.10 0.05 0.10 -0.04 3.95 3.96 1s7nD1 SER 113 HB3 -0.09 -0.06 -0.11 -0.04 3.93 3.63 1s7nD1 LEU 114 H -0.08 0.74 -0.09 -0.55 8.37 8.39 1s7nD1 LEU 114 HA -0.03 -0.02 0.22 -0.75 4.35 3.77 1s7nD1 LEU 114 HB2 -0.07 -0.06 -0.00 -0.04 1.64 1.47 1s7nD1 LEU 114 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 1s7nD1 LEU 114 HG 0.10 0.06 -0.31 -0.04 1.64 1.46 1s7nD1 LEU 114 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 1s7nD1 LEU 114 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1s7nD1 GLN 115 H -0.03 0.65 -0.16 -0.55 8.47 8.39 1s7nD1 GLN 115 HA -0.02 0.03 0.37 -0.75 4.36 3.99 1s7nD1 GLN 115 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 1s7nD1 GLN 115 HB3 -0.02 0.10 0.09 -0.04 2.02 2.15 1s7nD1 GLN 115 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 1s7nD1 GLN 115 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.15 1s7nD1 GLN 115 HE21 0.07 0.08 -0.01 -0.04 6.97 7.07 1s7nD1 GLN 115 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1s7nD1 ALA 116 H -0.04 0.49 -0.24 -0.55 8.40 8.07 1s7nD1 ALA 116 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1s7nD1 ALA 116 HB3 -0.06 0.05 0.13 -0.04 1.41 1.49 1s7nD1 LEU 117 H -0.05 0.51 -0.23 -0.55 8.37 8.06 1s7nD1 LEU 117 HA 0.01 0.03 0.37 -0.75 4.35 4.00 1s7nD1 LEU 117 HB2 -0.15 -0.01 -0.01 -0.04 1.64 1.43 1s7nD1 LEU 117 HB3 -0.03 0.07 0.04 -0.04 1.64 1.68 1s7nD1 LEU 117 HG 0.05 0.00 -0.25 -0.04 1.64 1.40 1s7nD1 LEU 117 HD13 -0.26 -0.01 -0.10 -0.04 0.93 0.51 1s7nD1 LEU 117 HD23 -0.44 -0.02 -0.23 -0.04 0.89 0.16 1s7nD1 MET 118 H -0.04 0.67 -0.08 -0.55 8.47 8.48 1s7nD1 MET 118 HA -0.26 -0.01 0.32 -0.75 4.52 3.82 1s7nD1 MET 118 HB2 -0.25 0.10 0.09 -0.04 2.15 2.05 1s7nD1 MET 118 HB3 -0.83 -0.01 -0.06 -0.04 2.03 1.10 1s7nD1 MET 118 HG2 -0.97 -0.06 -0.07 -0.04 2.63 1.49 1s7nD1 MET 118 HG3 -0.10 0.06 -0.02 -0.04 2.56 2.46 1s7nD1 MET 118 HE3 0.03 0.02 -0.14 -0.04 2.10 1.97 1s7nD1 THR 119 H -0.03 0.59 -0.21 -0.55 8.28 8.09 1s7nD1 THR 119 HA -0.01 0.02 0.33 -0.75 4.39 3.97 1s7nD1 THR 119 HB 0.01 0.07 0.14 -0.04 4.32 4.50 1s7nD1 THR 119 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 1s7nD1 HIS 120 H 0.15 0.56 -0.20 -0.55 8.41 8.37 1s7nD1 HIS 120 HA -0.04 -0.01 0.39 -0.75 4.63 4.21 1s7nD1 HIS 120 HB2 -0.05 0.09 0.16 -0.04 3.26 3.43 1s7nD1 HIS 120 HB3 0.03 0.11 0.18 -0.04 3.20 3.48 1s7nD1 HIS 120 HD2 -0.51 -0.01 -0.13 -0.04 6.97 6.28 1s7nD1 HIS 120 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.63 1s7nD1 TYR 121 H 0.40 0.53 -0.12 -0.55 8.29 8.55 1s7nD1 TYR 121 HA 0.01 0.03 0.60 -0.75 4.56 4.44 1s7nD1 TYR 121 HB2 0.47 0.11 0.08 -0.04 3.06 3.67 1s7nD1 TYR 121 HB3 0.21 -0.05 -0.01 -0.04 2.98 3.08 1s7nD1 TYR 121 HD2 0.24 0.09 -0.02 -0.04 7.15 7.42 1s7nD1 TYR 121 HE2 0.20 -0.00 -0.07 -0.04 6.85 6.94 1s7nD1 ALA 122 H 0.23 0.54 -0.10 -0.55 8.40 8.53 1s7nD1 ALA 122 HA 0.17 0.26 0.58 -0.75 4.34 4.60 1s7nD1 ALA 122 HB3 0.16 -0.01 0.10 -0.04 1.41 1.63 1s7nD1 ARG 123 H 0.01 0.59 -0.10 -0.55 8.46 8.40 1s7nD1 ARG 123 HA -0.01 0.01 0.57 -0.75 4.34 4.16 1s7nD1 ARG 123 HB2 -0.07 0.10 0.14 -0.04 1.90 2.03 1s7nD1 ARG 123 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.64 1s7nD1 ARG 123 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 1s7nD1 ARG 123 HG3 0.00 0.11 0.04 -0.04 1.67 1.78 1s7nD1 ARG 123 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 1s7nD1 ARG 123 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1s7nD1 ARG 124 H -0.15 0.40 -0.13 -0.55 8.46 8.03 1s7nD1 ARG 124 HA -0.12 -0.01 0.49 -0.75 4.34 3.95 1s7nD1 ARG 124 HB2 -0.22 0.08 0.27 -0.04 1.90 1.98 1s7nD1 ARG 124 HB3 -0.12 -0.11 0.02 -0.04 1.80 1.56 1s7nD1 ARG 124 HG2 -0.21 -0.05 0.08 -0.04 1.67 1.45 1s7nD1 ARG 124 HG3 -0.41 0.02 0.10 -0.04 1.67 1.34 1s7nD1 ARG 124 HD2 -0.56 -0.05 -0.02 -0.04 3.22 2.55 1s7nD1 ARG 124 HD3 -1.03 0.04 -0.10 -0.04 3.22 2.09 1s7nD1 GLY 125 H -0.00 0.31 -0.46 -0.55 8.43 7.73 1s7nD1 GLY 125 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1s7nD1 GLY 125 HA3 -0.01 0.09 0.55 -0.51 4.01 4.13 1s7nD1 ASP 126 H 0.02 0.11 -0.18 -0.55 8.40 7.80 1s7nD1 ASP 126 HA -0.02 0.19 0.72 -0.75 4.63 4.77 1s7nD1 ASP 126 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1s7nD1 ASP 126 HB3 0.01 0.02 -0.00 -0.04 2.70 2.68 1s7nD1 ILE 127 H 0.05 0.30 -0.13 -0.55 8.25 7.92 1s7nD1 ILE 127 HA -0.23 0.17 0.70 -0.75 4.18 4.06 1s7nD1 ILE 127 HB -0.06 -0.07 -0.11 -0.04 1.89 1.61 1s7nD1 ILE 127 HG12 -0.35 0.03 -0.29 -0.04 1.49 0.84 1s7nD1 ILE 127 HG13 -0.08 -0.04 -0.52 -0.04 1.21 0.53 1s7nD1 ILE 127 HG23 -1.15 -0.03 -0.36 -0.04 0.93 -0.65 1s7nD1 ILE 127 HD13 -0.68 -0.02 -0.19 -0.04 0.88 -0.05 1s7nD1 ARG 128 H -0.28 0.67 0.31 -0.55 8.46 8.60 1s7nD1 ARG 128 HA 0.01 0.33 1.19 -0.75 4.34 5.11 1s7nD1 ARG 128 HB2 -0.02 -0.11 0.01 -0.04 1.90 1.74 1s7nD1 ARG 128 HB3 -0.04 0.05 -0.08 -0.04 1.80 1.68 1s7nD1 ARG 128 HG2 -0.13 0.24 0.15 -0.04 1.67 1.89 1s7nD1 ARG 128 HG3 -0.09 -0.10 -0.22 -0.04 1.67 1.21 1s7nD1 ARG 128 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.13 1s7nD1 ARG 128 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 1s7nD1 ARG 129 H -0.42 0.47 0.38 -0.55 8.46 8.34 1s7nD1 ARG 129 HA -0.12 0.22 1.09 -0.75 4.34 4.78 1s7nD1 ARG 129 HB2 -0.11 0.00 0.03 -0.04 1.90 1.78 1s7nD1 ARG 129 HB3 -0.21 0.08 0.18 -0.04 1.80 1.81 1s7nD1 ARG 129 HG2 -0.17 -0.07 -0.33 -0.04 1.67 1.06 1s7nD1 ARG 129 HG3 -0.06 0.00 -0.14 -0.04 1.67 1.43 1s7nD1 ARG 129 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.07 1s7nD1 ARG 129 HD3 -0.10 0.01 -0.07 -0.04 3.22 3.03 1s7nD1 PHE 130 H 0.09 0.81 0.33 -0.55 8.34 9.01 1s7nD1 PHE 130 HA -0.07 0.14 0.87 -0.75 4.62 4.81 1s7nD1 PHE 130 HB2 -0.05 0.02 0.11 -0.04 3.15 3.19 1s7nD1 PHE 130 HB3 0.26 -0.04 -0.03 -0.04 3.06 3.21 1s7nD1 PHE 130 HD2 0.00 0.07 -0.13 -0.04 7.28 7.18 1s7nD1 PHE 130 HE2 0.03 0.05 -0.13 -0.04 7.38 7.28 1s7nD1 PHE 130 HZ 0.08 0.07 -0.12 -0.04 7.32 7.32 1s7nD1 VAL 131 H 0.07 0.57 0.41 -0.55 8.24 8.74 1s7nD1 VAL 131 HA 0.29 0.28 1.21 -0.75 4.13 5.16 1s7nD1 VAL 131 HB -0.26 0.00 0.15 -0.04 2.12 1.96 1s7nD1 VAL 131 HG13 0.23 -0.00 -0.18 -0.04 0.97 0.98 1s7nD1 VAL 131 HG23 -0.11 -0.00 -0.21 -0.04 0.95 0.58 1s7nD1 ILE 132 H 0.27 0.69 0.24 -0.55 8.25 8.90 1s7nD1 ILE 132 HA 0.09 0.21 1.06 -0.75 4.18 4.80 1s7nD1 ILE 132 HB -0.21 -0.04 0.03 -0.04 1.89 1.63 1s7nD1 ILE 132 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 1s7nD1 ILE 132 HG13 -0.18 -0.01 -0.43 -0.04 1.21 0.55 1s7nD1 ILE 132 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.62 1s7nD1 ILE 132 HD13 -0.74 -0.01 -0.17 -0.04 0.88 -0.07 1s7nD1 LYS 133 H 0.09 0.28 0.14 -0.55 8.42 8.38 1s7nD1 LYS 133 HA 0.14 0.36 1.09 -0.75 4.32 5.15 1s7nD1 LYS 133 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 1s7nD1 LYS 133 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.74 1s7nD1 LYS 133 HG2 0.10 -0.00 -0.06 -0.04 1.46 1.46 1s7nD1 LYS 133 HG3 0.17 0.01 -0.20 -0.04 1.46 1.40 1s7nD1 LYS 133 HD2 0.18 0.02 -0.10 -0.04 1.69 1.76 1s7nD1 LYS 133 HD3 0.15 -0.01 -0.06 -0.04 1.68 1.72 1s7nD1 LYS 133 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1s7nD1 LYS 133 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1s7nD1 CYS 134 H 0.13 0.61 0.22 -0.55 8.50 8.91 1s7nD1 CYS 134 HA 0.02 0.13 0.70 -0.75 4.58 4.68 1s7nD1 CYS 134 HB2 0.03 -0.05 0.09 -0.04 2.97 3.01 1s7nD1 CYS 134 HB3 0.02 0.08 -0.15 -0.04 2.97 2.87 1s7nD1 ARG 135 H -0.01 0.16 0.14 -0.55 8.46 8.21 1s7nD1 ARG 135 HA 0.03 0.15 0.63 -0.75 4.34 4.39 1s7nD1 ARG 135 HB2 -0.07 -0.02 0.14 -0.04 1.90 1.91 1s7nD1 ARG 135 HB3 -0.05 -0.09 0.04 -0.04 1.80 1.66 1s7nD1 ARG 135 HG2 -0.03 0.03 -0.04 -0.04 1.67 1.59 1s7nD1 ARG 135 HG3 -0.08 0.01 0.06 -0.04 1.67 1.63 1s7nD1 ARG 135 HD2 -0.51 -0.04 -0.04 -0.04 3.22 2.59 1s7nD1 ARG 135 HD3 -0.39 0.07 -0.09 -0.04 3.22 2.77 1s7nD1 VAL 136 H 0.04 0.64 0.37 -0.55 8.24 8.74 1s7nD1 VAL 136 HA 0.06 0.07 0.42 -0.75 4.13 3.93 1s7nD1 VAL 136 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1s7nD1 VAL 136 HG13 0.03 0.01 -0.15 -0.04 0.97 0.83 1s7nD1 VAL 136 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 1s7nD1 ASP 137 H 0.02 0.08 -0.19 -0.55 8.40 7.76 1s7nD1 ASP 137 HA 0.02 0.17 0.45 -0.75 4.63 4.51 1s7nD1 ASP 137 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.71 1s7nD1 ASP 137 HB3 -0.00 0.03 0.14 -0.04 2.70 2.82 1s7nD1 ASN 138 H 0.01 0.55 -0.61 -0.55 8.53 7.93 1s7nD1 ASN 138 HA -0.03 0.10 0.60 -0.75 4.76 4.68 1s7nD1 ASN 138 HB2 -0.05 0.02 0.11 -0.04 2.88 2.92 1s7nD1 ASN 138 HB3 0.01 0.08 0.18 -0.04 2.79 3.02 1s7nD1 ASN 138 HD21 -0.05 0.01 0.04 -0.04 7.03 6.98 1s7nD1 ASN 138 HD22 -0.07 0.09 0.10 -0.04 7.74 7.81 1s7nD1 GLN 139 H 0.01 0.29 0.18 -0.55 8.47 8.40 1s7nD1 GLN 139 HA 0.03 0.17 0.30 -0.75 4.36 4.10 1s7nD1 GLN 139 HB2 0.03 0.11 0.10 -0.04 2.15 2.34 1s7nD1 GLN 139 HB3 0.03 -0.05 0.17 -0.04 2.02 2.14 1s7nD1 GLN 139 HG2 0.03 0.04 -0.04 -0.04 2.40 2.39 1s7nD1 GLN 139 HG3 0.03 -0.05 -0.42 -0.04 2.39 1.91 1s7nD1 GLN 139 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1s7nD1 GLN 139 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 1s7nD1 ALA 140 H 0.05 0.15 0.02 -0.55 8.40 8.07 1s7nD1 ALA 140 HA 0.04 0.08 0.32 -0.75 4.34 4.03 1s7nD1 ALA 140 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 1s7nD1 SER 141 H 0.06 0.09 -0.45 -0.55 8.46 7.62 1s7nD1 SER 141 HA 0.15 0.06 0.42 -0.75 4.49 4.36 1s7nD1 SER 141 HB2 0.11 -0.03 0.04 -0.04 3.95 4.04 1s7nD1 SER 141 HB3 0.06 0.11 0.03 -0.04 3.93 4.09 1s7nD1 ASN 142 H 0.04 0.56 -0.07 -0.55 8.53 8.50 1s7nD1 ASN 142 HA -0.08 0.02 0.41 -0.75 4.76 4.35 1s7nD1 ASN 142 HB2 0.06 0.11 0.13 -0.04 2.88 3.13 1s7nD1 ASN 142 HB3 0.11 -0.04 -0.02 -0.04 2.79 2.80 1s7nD1 ASN 142 HD21 0.09 0.20 0.02 -0.04 7.03 7.30 1s7nD1 ASN 142 HD22 0.06 0.61 0.09 -0.04 7.74 8.46 1s7nD1 ALA 143 H -0.00 0.55 -0.25 -0.55 8.40 8.15 1s7nD1 ALA 143 HA -0.03 0.04 0.38 -0.75 4.34 3.98 1s7nD1 ALA 143 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1s7nD1 VAL 144 H -0.07 0.40 -0.26 -0.55 8.24 7.76 1s7nD1 VAL 144 HA -0.14 -0.05 0.26 -0.75 4.13 3.46 1s7nD1 VAL 144 HB -0.10 0.19 0.11 -0.04 2.12 2.28 1s7nD1 VAL 144 HG13 -0.41 -0.02 -0.26 -0.04 0.97 0.25 1s7nD1 VAL 144 HG23 -0.25 0.02 -0.01 -0.04 0.95 0.66 1s7nD1 ALA 145 H -0.25 0.41 -0.22 -0.55 8.40 7.80 1s7nD1 ALA 145 HA -0.56 0.02 0.25 -0.75 4.34 3.29 1s7nD1 ALA 145 HB3 -0.91 0.02 0.01 -0.04 1.41 0.49 1s7nD1 ARG 146 H -0.22 0.57 -0.21 -0.55 8.46 8.05 1s7nD1 ARG 146 HA -0.02 0.09 0.44 -0.75 4.34 4.10 1s7nD1 ARG 146 HB2 -0.04 0.03 0.16 -0.04 1.90 2.00 1s7nD1 ARG 146 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1s7nD1 ARG 146 HG2 0.11 0.00 0.01 -0.04 1.67 1.75 1s7nD1 ARG 146 HG3 -0.03 0.12 0.01 -0.04 1.67 1.74 1s7nD1 ARG 146 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.22 1s7nD1 ARG 146 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.23 1s7nD1 ARG 147 H -0.11 0.73 -0.06 -0.55 8.46 8.47 1s7nD1 ARG 147 HA -0.12 0.01 0.36 -0.75 4.34 3.84 1s7nD1 ARG 147 HB2 -0.07 -0.05 0.07 -0.04 1.90 1.81 1s7nD1 ARG 147 HB3 -0.10 0.05 0.11 -0.04 1.80 1.82 1s7nD1 ARG 147 HG2 -0.09 0.01 -0.16 -0.04 1.67 1.39 1s7nD1 ARG 147 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 1s7nD1 ARG 147 HD2 -0.06 -0.10 -0.04 -0.04 3.22 2.98 1s7nD1 ARG 147 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1s7nD1 ASN 148 H -0.09 0.38 -0.50 -0.55 8.53 7.78 1s7nD1 ASN 148 HA -0.24 0.17 0.80 -0.75 4.76 4.74 1s7nD1 ASN 148 HB2 0.12 0.08 0.01 -0.04 2.88 3.05 1s7nD1 ASN 148 HB3 0.19 -0.03 0.07 -0.04 2.79 2.98 1s7nD1 ASN 148 HD21 -0.10 -0.24 -0.06 -0.04 7.03 6.59 1s7nD1 ASN 148 HD22 -0.11 0.36 -0.01 -0.04 7.74 7.94 1s7nD1 HIS 149 H -0.26 0.40 -0.40 -0.55 8.41 7.61 1s7nD1 HIS 149 HA 0.08 0.04 0.30 -0.75 4.63 4.30 1s7nD1 HIS 149 HB2 -0.02 0.20 0.00 -0.04 3.26 3.40 1s7nD1 HIS 149 HB3 0.01 -0.07 0.16 -0.04 3.20 3.25 1s7nD1 HIS 149 HD2 0.00 0.00 -0.16 -0.04 6.97 6.77 1s7nD1 HIS 149 HE1 0.02 -0.06 0.00 -0.04 7.75 7.66 1s7nD1 PHE 150 H 0.36 0.42 -0.08 -0.55 8.34 8.48 1s7nD1 PHE 150 HA 0.11 0.16 0.63 -0.75 4.62 4.77 1s7nD1 PHE 150 HB2 -0.05 0.05 -0.06 -0.04 3.15 3.05 1s7nD1 PHE 150 HB3 0.19 -0.10 -0.21 -0.04 3.06 2.90 1s7nD1 PHE 150 HD2 0.07 -0.00 -0.39 -0.04 7.28 6.92 1s7nD1 PHE 150 HE2 0.09 -0.03 -0.35 -0.04 7.38 7.06 1s7nD1 PHE 150 HZ 0.11 -0.04 -0.19 -0.04 7.32 7.16 1s7nD1 THR 151 H 0.19 0.75 0.37 -0.55 8.28 9.05 1s7nD1 THR 151 HA 0.19 0.09 0.71 -0.75 4.39 4.63 1s7nD1 THR 151 HB 0.11 0.01 0.16 -0.04 4.32 4.56 1s7nD1 THR 151 HG23 0.07 0.02 -0.10 -0.04 1.22 1.17 1s7nD1 LEU 152 H 0.13 0.15 0.16 -0.55 8.37 8.27 1s7nD1 LEU 152 HA -0.27 0.06 0.56 -0.75 4.35 3.94 1s7nD1 LEU 152 HB2 -0.14 0.01 0.06 -0.04 1.64 1.54 1s7nD1 LEU 152 HB3 -0.03 0.00 0.15 -0.04 1.64 1.72 1s7nD1 LEU 152 HG -0.18 -0.03 -0.18 -0.04 1.64 1.22 1s7nD1 LEU 152 HD13 -0.80 0.02 -0.06 -0.04 0.93 0.05 1s7nD1 LEU 152 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 1s7nD1 GLU 153 H -0.08 0.75 0.53 -0.55 8.60 9.26 1s7nD1 GLU 153 HA 0.00 0.20 0.97 -0.75 4.29 4.70 1s7nD1 GLU 153 HB2 0.02 0.06 0.03 -0.04 2.09 2.15 1s7nD1 GLU 153 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 1s7nD1 GLU 153 HG2 0.05 0.01 -0.15 -0.04 2.34 2.20 1s7nD1 GLU 153 HG3 0.08 0.07 -0.05 -0.04 2.34 2.40 1s7nD1 GLY 154 H -0.10 0.27 0.28 -0.55 8.43 8.33 1s7nD1 GLY 154 HA2 -0.03 0.05 0.29 -0.51 4.01 3.82 1s7nD1 GLY 154 HA3 -0.02 0.13 0.56 -0.51 4.01 4.18 1s7nD1 CYS 155 H -0.01 0.28 0.17 -0.55 8.50 8.39 1s7nD1 CYS 155 HA -0.02 0.25 0.96 -0.75 4.58 5.02 1s7nD1 CYS 155 HB2 -0.02 0.02 -0.15 -0.04 2.97 2.78 1s7nD1 CYS 155 HB3 -0.01 0.01 0.08 -0.04 2.97 3.02 1s7nD1 MET 156 H 0.02 0.76 0.29 -0.55 8.47 9.00 1s7nD1 MET 156 HA 0.02 0.13 0.73 -0.75 4.52 4.64 1s7nD1 MET 156 HB2 0.03 -0.10 0.19 -0.04 2.15 2.23 1s7nD1 MET 156 HB3 0.03 0.08 0.01 -0.04 2.03 2.11 1s7nD1 MET 156 HG2 0.02 0.05 -0.10 -0.04 2.63 2.56 1s7nD1 MET 156 HG3 0.02 -0.03 -0.11 -0.04 2.56 2.41 1s7nD1 MET 156 HE3 0.02 0.01 -0.05 -0.04 2.10 2.05 1s7nD1 LYS 157 H 0.01 0.23 0.14 -0.55 8.42 8.25 1s7nD1 LYS 157 HA 0.03 -0.09 0.33 -0.75 4.32 3.84 1s7nD1 LYS 157 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1s7nD1 LYS 157 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1s7nD1 LYS 157 HG2 0.01 0.05 -0.21 -0.04 1.46 1.27 1s7nD1 LYS 157 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1s7nD1 LYS 157 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1s7nD1 LYS 157 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1s7nD1 LYS 157 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1s7nD1 LYS 157 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1s7nD1 GLN 158 H 0.05 -0.00 -0.02 -0.55 8.47 7.95 1s7nD1 GLN 158 HA 0.10 -0.03 -0.32 -0.75 4.36 3.34 1s7nD1 GLN 158 HB2 0.02 0.08 -0.45 -0.04 2.15 1.76 1s7nD1 GLN 158 HB3 0.07 -0.01 0.06 -0.04 2.02 2.09 1s7nD1 GLN 158 HG2 0.05 0.33 0.05 -0.04 2.40 2.80 1s7nD1 GLN 158 HG3 0.03 -0.12 -0.05 -0.04 2.39 2.21 1s7nD1 GLN 158 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1s7nD1 GLN 158 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1s7nD1 ALA 159 H 0.08 0.17 -0.20 -0.55 8.40 7.90 1s7nD1 ALA 159 HA 0.08 0.19 0.61 -0.75 4.34 4.46 1s7nD1 ALA 159 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.35 1s7nD1 GLU 160 H 0.15 0.43 -0.02 -0.55 8.60 8.61 1s7nD1 GLU 160 HA 0.15 0.23 1.13 -0.75 4.29 5.04 1s7nD1 GLU 160 HB2 0.07 -0.01 -0.14 -0.04 2.09 1.97 1s7nD1 GLU 160 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 1s7nD1 GLU 160 HG2 -0.01 0.12 -0.33 -0.04 2.34 2.09 1s7nD1 GLU 160 HG3 0.07 0.00 0.03 -0.04 2.34 2.40 1s7nD1 TYR 161 H 0.25 0.16 0.15 -0.55 8.29 8.30 1s7nD1 TYR 161 HA -0.20 0.24 0.60 -0.75 4.56 4.44 1s7nD1 TYR 161 HB2 0.03 0.04 0.04 -0.04 3.06 3.12 1s7nD1 TYR 161 HB3 0.03 -0.04 0.12 -0.04 2.98 3.06 1s7nD1 TYR 161 HD2 -0.55 0.01 -0.17 -0.04 7.15 6.40 1s7nD1 TYR 161 HE2 -0.16 0.03 -0.13 -0.04 6.85 6.55 1s7nD1 LEU 162 H -0.77 0.78 0.29 -0.55 8.37 8.12 1s7nD1 LEU 162 HA -0.51 -0.00 0.43 -0.75 4.35 3.51 1s7nD1 LEU 162 HB2 -0.33 0.03 -0.37 -0.04 1.64 0.93 1s7nD1 LEU 162 HB3 -0.51 -0.01 -0.05 -0.04 1.64 1.03 1s7nD1 LEU 162 HG -0.29 0.02 -0.25 -0.04 1.64 1.07 1s7nD1 LEU 162 HD13 -0.39 0.01 -0.20 -0.04 0.93 0.31 1s7nD1 LEU 162 HD23 -0.26 0.00 -0.26 -0.04 0.89 0.32 1s7nD1 ASN 163 H -0.36 0.15 0.06 -0.55 8.53 7.84 1s7nD1 ASN 163 HA -0.14 0.02 0.38 -0.75 4.76 4.26 1s7nD1 ASN 163 HB2 -0.14 0.07 -0.20 -0.04 2.88 2.56 1s7nD1 ASN 163 HB3 -0.10 0.01 0.16 -0.04 2.79 2.81 1s7nD1 ASN 163 HD21 -0.19 0.46 0.16 -0.04 7.03 7.42 1s7nD1 ASN 163 HD22 -0.16 -0.04 -0.02 -0.04 7.74 7.48 1s7nD1 GLY 164 H -0.19 0.03 -0.11 -0.55 8.43 7.61 1s7nD1 GLY 164 HA2 0.10 -0.02 0.28 -0.51 4.01 3.85 1s7nD1 GLY 164 HA3 -0.03 0.11 0.34 -0.51 4.01 3.92 1s7nD1 ASP 165 H -0.44 0.26 -0.33 -0.55 8.40 7.35 1s7nD1 ASP 165 HA -0.21 0.13 0.74 -0.75 4.63 4.53 1s7nD1 ASP 165 HB2 -0.21 0.13 -0.16 -0.04 2.71 2.43 1s7nD1 ASP 165 HB3 -0.75 -0.03 -0.18 -0.04 2.70 1.70 1s7nD1 TYR 166 H -0.09 0.23 0.13 -0.55 8.29 8.01 1s7nD1 TYR 166 HA 0.06 0.19 0.58 -0.75 4.56 4.63 1s7nD1 TYR 166 HB2 -0.02 -0.04 0.13 -0.04 3.06 3.09 1s7nD1 TYR 166 HB3 0.03 0.20 -0.11 -0.04 2.98 3.06 1s7nD1 TYR 166 HD2 0.08 0.02 -0.14 -0.04 7.15 7.07 1s7nD1 TYR 166 HE2 0.09 0.01 -0.09 -0.04 6.85 6.82 1s7nD1 HIS 167 H 0.25 0.83 0.21 -0.55 8.41 9.15 1s7nD1 HIS 167 HA 0.02 0.17 0.81 -0.75 4.63 4.88 1s7nD1 HIS 167 HB2 -0.02 -0.00 -0.00 -0.04 3.26 3.19 1s7nD1 HIS 167 HB3 -0.02 -0.07 0.08 -0.04 3.20 3.15 1s7nD1 HIS 167 HD2 -0.17 0.32 0.02 -0.04 6.97 7.10 1s7nD1 HIS 167 HE1 -0.11 0.04 -0.07 -0.04 7.75 7.56 1s7nD1 ASP 168 H 0.09 0.17 0.24 -0.55 8.40 8.36 1s7nD1 ASP 168 HA 0.06 0.14 0.66 -0.75 4.63 4.73 1s7nD1 ASP 168 HB2 0.05 -0.02 0.18 -0.04 2.71 2.88 1s7nD1 ASP 168 HB3 0.03 0.07 -0.06 -0.04 2.70 2.70 1s7nD1 VAL 169 H 0.05 0.60 0.31 -0.55 8.24 8.65 1s7nD1 VAL 169 HA 0.05 0.05 0.92 -0.75 4.13 4.40 1s7nD1 VAL 169 HB 0.05 -0.00 0.11 -0.04 2.12 2.23 1s7nD1 VAL 169 HG13 0.06 0.01 -0.36 -0.04 0.97 0.63 1s7nD1 VAL 169 HG23 0.06 0.02 -0.22 -0.04 0.95 0.78 1s7nD1 ASN 170 H 0.05 0.50 0.25 -0.55 8.53 8.79 1s7nD1 ASN 170 HA -0.06 0.13 0.90 -0.75 4.76 4.98 1s7nD1 ASN 170 HB2 0.11 0.05 0.13 -0.04 2.88 3.14 1s7nD1 ASN 170 HB3 -0.40 0.03 -0.02 -0.04 2.79 2.36 1s7nD1 ASN 170 HD21 0.04 -0.00 0.00 -0.04 7.03 7.03 1s7nD1 ASN 170 HD22 0.13 0.04 0.01 -0.04 7.74 7.88 1s7nD1 MET 171 H -0.09 0.68 0.36 -0.55 8.47 8.88 1s7nD1 MET 171 HA 0.09 0.21 1.07 -0.75 4.52 5.14 1s7nD1 MET 171 HB2 0.05 -0.04 -0.03 -0.04 2.15 2.09 1s7nD1 MET 171 HB3 0.01 -0.06 0.08 -0.04 2.03 2.02 1s7nD1 MET 171 HG2 0.08 -0.04 -0.33 -0.04 2.63 2.30 1s7nD1 MET 171 HG3 0.13 0.11 -0.07 -0.04 2.56 2.69 1s7nD1 MET 171 HE3 0.12 -0.01 -0.09 -0.04 2.10 2.08 1s7nD1 TYR 172 H 0.28 0.87 0.36 -0.55 8.29 9.26 1s7nD1 TYR 172 HA 0.13 0.19 1.00 -0.75 4.56 5.13 1s7nD1 TYR 172 HB2 0.06 -0.04 0.07 -0.04 3.06 3.11 1s7nD1 TYR 172 HB3 0.27 0.03 -0.15 -0.04 2.98 3.09 1s7nD1 TYR 172 HD2 0.09 0.11 -0.36 -0.04 7.15 6.95 1s7nD1 TYR 172 HE2 0.05 0.00 -0.09 -0.04 6.85 6.77 1s7nD1 ALA 173 H 0.35 0.66 0.35 -0.55 8.40 9.21 1s7nD1 ALA 173 HA 0.39 0.27 0.95 -0.75 4.34 5.20 1s7nD1 ALA 173 HB3 0.10 -0.00 -0.06 -0.04 1.41 1.40 1s7nD1 ARG 174 H 0.02 0.80 0.39 -0.55 8.46 9.11 1s7nD1 ARG 174 HA -0.12 0.13 0.91 -0.75 4.34 4.51 1s7nD1 ARG 174 HB2 -1.52 -0.08 -0.08 -0.04 1.90 0.18 1s7nD1 ARG 174 HB3 -0.49 -0.06 0.04 -0.04 1.80 1.24 1s7nD1 ARG 174 HG2 -0.17 0.04 -0.00 -0.04 1.67 1.50 1s7nD1 ARG 174 HG3 -0.23 0.20 0.21 -0.04 1.67 1.81 1s7nD1 ARG 174 HD2 -0.29 0.24 -0.13 -0.04 3.22 2.99 1s7nD1 ARG 174 HD3 -0.53 -0.13 -0.10 -0.04 3.22 2.42 1s7nD1 ILE 175 H -0.02 0.18 0.19 -0.55 8.25 8.05 1s7nD1 ILE 175 HA 0.02 0.30 1.07 -0.75 4.18 4.82 1s7nD1 ILE 175 HB -0.00 -0.04 0.15 -0.04 1.89 1.96 1s7nD1 ILE 175 HG12 -0.01 -0.07 -0.24 -0.04 1.49 1.13 1s7nD1 ILE 175 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.14 1s7nD1 ILE 175 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1s7nD1 ILE 175 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1s7nD1 ILE 176 H 0.10 0.87 0.33 -0.55 8.25 9.00 1s7nD1 ILE 176 HA 0.03 0.14 0.97 -0.75 4.18 4.57 1s7nD1 ILE 176 HB 0.21 0.03 0.12 -0.04 1.89 2.22 1s7nD1 ILE 176 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.34 1s7nD1 ILE 176 HG13 0.05 -0.11 -0.78 -0.04 1.21 0.33 1s7nD1 ILE 176 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 1s7nD1 ILE 176 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 1s7nD1 ASP 177 H 0.01 0.15 0.07 -0.55 8.40 8.09 1s7nD1 ASP 177 HA 0.02 0.23 0.86 -0.75 4.63 4.99 1s7nD1 ASP 177 HB2 0.00 -0.06 0.12 -0.04 2.71 2.73 1s7nD1 ASP 177 HB3 0.00 0.04 -0.12 -0.04 2.70 2.58 1s7nD1 ALA 178 H 0.02 0.37 0.10 -0.55 8.40 8.34 1s7nD1 ALA 178 HA 0.00 -0.02 0.54 -0.75 4.34 4.12 1s7nD1 ALA 178 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1s7nD1 ASP 179 H -0.00 0.17 0.06 -0.55 8.40 8.08 1s7nD1 ASP 179 HA -0.00 0.29 0.76 -0.75 4.63 4.92 1s7nD1 ASP 179 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1s7nD1 ASP 179 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67