============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 16 1.000 7.283 33.695 53.015 -99.200 -91.000 TRP 29 1.040 11.508 22.259 63.424 -99.200 -91.000 TRP6 29 1.020 10.912 21.667 61.203 -99.200 -91.000 TRP 33 1.040 13.251 20.850 70.458 -99.200 -91.000 TRP6 33 1.020 14.120 22.853 69.559 -99.200 -91.000 TYR 37 0.840 0.120 27.069 79.646 -99.200 -91.000 PHE 49 1.000 3.966 37.343 78.669 -99.200 -91.000 PHE 61 1.000 2.205 41.901 82.996 -99.200 -91.000 TYR 67 0.840 -1.728 37.168 71.095 -99.200 -91.000 TYR 68 0.840 2.748 36.096 73.285 -99.200 -91.000 HIS 69 0.900 -3.401 31.196 80.532 -99.200 -91.000 TYR 72 0.840 3.911 31.427 74.459 -99.200 -91.000 PHE 88 1.000 4.154 14.698 69.707 -99.200 -91.000 HIS 89 0.900 8.930 13.444 76.744 -99.200 -91.000 TYR 99 0.840 4.496 12.525 63.783 -99.200 -91.000 TYR 101 0.840 8.362 17.686 54.067 -99.200 -91.000 TYR 104 0.840 6.682 24.325 50.701 -99.200 -91.000 TYR 109 0.840 0.306 33.997 59.283 -99.200 -91.000 TYR 118 0.840 8.824 24.004 56.325 -99.200 -91.000 PHE 120 1.000 7.737 16.767 59.128 -99.200 -91.000 TYR 132 0.840 -3.941 14.282 59.847 -99.200 -91.000 PHE 135 1.000 7.815 20.073 63.800 -99.200 -91.000 HIS 138 0.900 8.146 33.248 63.357 -99.200 -91.000 HIS 147 0.900 11.831 30.578 68.308 -99.200 -91.000 PHE 148 1.000 9.353 22.894 67.903 -99.200 -91.000 HIS 149 0.900 5.401 29.832 67.419 -99.200 -91.000 PHE 151 1.000 0.142 25.991 64.494 -99.200 -91.000 TRP 167 1.040 -0.563 30.828 68.251 -99.200 -91.000 TRP6 167 1.020 0.345 32.355 69.818 -99.200 -91.000 TYR 170 0.840 6.528 22.510 72.730 -99.200 -91.000 TYR 171 0.840 12.188 29.900 72.929 -99.200 -91.000 TYR 173 0.840 15.581 19.772 80.003 -99.200 -91.000 HIS 187 0.900 12.442 36.050 68.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7dA1 GLY 7 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.61 1s7dA1 GLY 7 HA3 -0.01 -0.10 0.18 -0.51 4.01 3.57 1s7dA1 LYS 8 H -0.02 0.05 0.07 -0.55 8.42 7.97 1s7dA1 LYS 8 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1s7dA1 LYS 8 HB2 -0.03 0.00 0.08 -0.04 1.87 1.88 1s7dA1 LYS 8 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 1s7dA1 LYS 8 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 1s7dA1 LYS 8 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1s7dA1 LYS 8 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1s7dA1 LYS 8 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1s7dA1 LYS 8 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 1s7dA1 LYS 8 HE3 -0.02 0.07 0.02 -0.04 2.99 3.01 1s7dA1 PRO 9 HA 0.00 0.10 0.50 -0.51 4.44 4.53 1s7dA1 PRO 9 HB2 -0.00 -0.07 0.09 -0.04 2.28 2.26 1s7dA1 PRO 9 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1s7dA1 PRO 9 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 1s7dA1 PRO 9 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 1s7dA1 PRO 9 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1s7dA1 PRO 9 HD3 -0.01 0.14 0.23 -0.04 3.65 3.98 1s7dA1 LEU 10 H 0.00 0.21 0.16 -0.55 8.37 8.20 1s7dA1 LEU 10 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 1s7dA1 LEU 10 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1s7dA1 LEU 10 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 1s7dA1 LEU 10 HG 0.00 0.06 0.08 -0.04 1.64 1.75 1s7dA1 LEU 10 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1s7dA1 LEU 10 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1s7dA1 THR 11 H -0.00 0.09 0.26 -0.55 8.28 8.08 1s7dA1 THR 11 HA 0.00 0.14 0.36 -0.75 4.39 4.14 1s7dA1 THR 11 HB 0.00 -0.05 0.20 -0.04 4.32 4.44 1s7dA1 THR 11 HG23 -0.01 0.06 0.14 -0.04 1.22 1.36 1s7dA1 GLU 12 H 0.01 0.16 0.18 -0.55 8.60 8.41 1s7dA1 GLU 12 HA 0.02 0.17 0.42 -0.75 4.29 4.14 1s7dA1 GLU 12 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1s7dA1 GLU 12 HB3 0.02 -0.06 0.12 -0.04 1.99 2.03 1s7dA1 GLU 12 HG2 0.03 0.00 -0.10 -0.04 2.34 2.22 1s7dA1 GLU 12 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1s7dA1 VAL 13 H 0.02 0.05 -0.16 -0.55 8.24 7.60 1s7dA1 VAL 13 HA 0.05 0.12 0.38 -0.75 4.13 3.92 1s7dA1 VAL 13 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 1s7dA1 VAL 13 HG13 0.03 0.03 -0.13 -0.04 0.97 0.85 1s7dA1 VAL 13 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 1s7dA1 GLU 14 H 0.01 -0.00 -0.25 -0.55 8.60 7.81 1s7dA1 GLU 14 HA -0.00 0.02 0.35 -0.75 4.29 3.91 1s7dA1 GLU 14 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 1s7dA1 GLU 14 HB3 -0.01 0.10 0.04 -0.04 1.99 2.08 1s7dA1 GLU 14 HG2 -0.03 0.03 0.03 -0.04 2.34 2.34 1s7dA1 GLU 14 HG3 -0.01 -0.13 0.09 -0.04 2.34 2.25 1s7dA1 GLN 15 H 0.02 0.64 -0.39 -0.55 8.47 8.20 1s7dA1 GLN 15 HA 0.04 0.06 0.37 -0.75 4.36 4.07 1s7dA1 GLN 15 HB2 0.03 0.10 0.03 -0.04 2.15 2.26 1s7dA1 GLN 15 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1s7dA1 GLN 15 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 1s7dA1 GLN 15 HG3 0.04 -0.02 -0.19 -0.04 2.39 2.18 1s7dA1 GLN 15 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 1s7dA1 GLN 15 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 1s7dA1 LYS 16 H 0.05 0.51 -0.04 -0.55 8.42 8.39 1s7dA1 LYS 16 HA 0.07 0.06 0.52 -0.75 4.32 4.21 1s7dA1 LYS 16 HB2 0.08 0.04 0.14 -0.04 1.87 2.10 1s7dA1 LYS 16 HB3 0.07 -0.04 0.08 -0.04 1.79 1.86 1s7dA1 LYS 16 HG2 0.05 -0.03 0.02 -0.04 1.46 1.45 1s7dA1 LYS 16 HG3 0.04 0.29 0.14 -0.04 1.46 1.89 1s7dA1 LYS 16 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 1s7dA1 LYS 16 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 1s7dA1 LYS 16 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 1s7dA1 LYS 16 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1s7dA1 ALA 17 H 0.08 0.61 -0.13 -0.55 8.40 8.42 1s7dA1 ALA 17 HA 0.33 -0.02 0.27 -0.75 4.34 4.16 1s7dA1 ALA 17 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.35 1s7dA1 ALA 18 H 0.08 0.64 -0.10 -0.55 8.40 8.47 1s7dA1 ALA 18 HA 0.16 0.14 0.51 -0.75 4.34 4.40 1s7dA1 ALA 18 HB3 0.05 0.02 0.17 -0.04 1.41 1.62 1s7dA1 ASN 19 H 0.13 0.19 -1.04 -0.55 8.53 7.26 1s7dA1 ASN 19 HA 0.10 0.16 0.86 -0.75 4.76 5.13 1s7dA1 ASN 19 HB2 0.09 0.07 0.15 -0.04 2.88 3.15 1s7dA1 ASN 19 HB3 0.08 -0.09 0.19 -0.04 2.79 2.93 1s7dA1 ASN 19 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 1s7dA1 ASN 19 HD22 0.05 -0.08 0.01 -0.04 7.74 7.68 1s7dA1 GLY 20 H 0.26 0.61 -0.13 -0.55 8.43 8.62 1s7dA1 GLY 20 HA2 0.34 0.22 0.41 -0.51 4.01 4.47 1s7dA1 GLY 20 HA3 0.19 -0.01 0.60 -0.51 4.01 4.28 1s7dA1 VAL 21 H 0.21 0.56 -0.06 -0.55 8.24 8.41 1s7dA1 VAL 21 HA -0.08 0.15 0.98 -0.75 4.13 4.42 1s7dA1 VAL 21 HB 0.08 0.05 0.06 -0.04 2.12 2.27 1s7dA1 VAL 21 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 1s7dA1 VAL 21 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 1s7dA1 PHE 22 H -0.41 0.33 0.07 -0.55 8.34 7.79 1s7dA1 PHE 22 HA 0.01 0.05 0.41 -0.75 4.62 4.34 1s7dA1 PHE 22 HB2 0.00 -0.03 -0.06 -0.04 3.15 3.02 1s7dA1 PHE 22 HB3 0.02 0.17 -0.22 -0.04 3.06 2.99 1s7dA1 PHE 22 HD2 0.01 0.03 -0.59 -0.04 7.28 6.69 1s7dA1 PHE 22 HE2 -0.01 0.07 -0.34 -0.04 7.38 7.06 1s7dA1 PHE 22 HZ -0.05 -0.02 -0.35 -0.04 7.32 6.87 1s7dA1 ASP 23 H 0.18 0.15 0.10 -0.55 8.40 8.28 1s7dA1 ASP 23 HA 0.02 0.19 0.76 -0.75 4.63 4.84 1s7dA1 ASP 23 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 1s7dA1 ASP 23 HB3 0.05 -0.05 0.06 -0.04 2.70 2.71 1s7dA1 ASP 24 H 0.05 0.23 0.14 -0.55 8.40 8.28 1s7dA1 ASP 24 HA 0.20 0.10 0.30 -0.75 4.63 4.48 1s7dA1 ASP 24 HB2 0.05 -0.02 0.08 -0.04 2.71 2.78 1s7dA1 ASP 24 HB3 0.09 0.04 0.05 -0.04 2.70 2.84 1s7dA1 ALA 25 H 0.07 -0.00 -0.45 -0.55 8.40 7.47 1s7dA1 ALA 25 HA 0.06 0.13 0.43 -0.75 4.34 4.20 1s7dA1 ALA 25 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 1s7dA1 ASN 26 H 0.08 0.61 -0.31 -0.55 8.53 8.37 1s7dA1 ASN 26 HA 0.02 0.15 0.70 -0.75 4.76 4.87 1s7dA1 ASN 26 HB2 0.08 0.08 0.04 -0.04 2.88 3.04 1s7dA1 ASN 26 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1s7dA1 ASN 26 HD21 0.05 0.00 -0.00 -0.04 7.03 7.04 1s7dA1 ASN 26 HD22 0.09 -0.12 0.07 -0.04 7.74 7.74 1s7dA1 VAL 27 H 0.01 0.27 -0.27 -0.55 8.24 7.69 1s7dA1 VAL 27 HA -0.19 0.18 0.58 -0.75 4.13 3.94 1s7dA1 VAL 27 HB -0.17 0.07 0.08 -0.04 2.12 2.06 1s7dA1 VAL 27 HG13 -0.87 -0.02 -0.14 -0.04 0.97 -0.10 1s7dA1 VAL 27 HG23 -0.13 -0.03 -0.08 -0.04 0.95 0.66 1s7dA1 GLN 28 H -0.09 0.80 0.39 -0.55 8.47 9.02 1s7dA1 GLN 28 HA 0.11 0.12 0.88 -0.75 4.36 4.72 1s7dA1 GLN 28 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.21 1s7dA1 GLN 28 HB3 0.05 -0.07 0.12 -0.04 2.02 2.08 1s7dA1 GLN 28 HG2 0.03 0.10 -0.22 -0.04 2.40 2.27 1s7dA1 GLN 28 HG3 -0.01 0.15 -0.32 -0.04 2.39 2.17 1s7dA1 GLN 28 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 1s7dA1 GLN 28 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 1s7dA1 ASN 29 H 0.22 0.08 0.12 -0.55 8.53 8.41 1s7dA1 ASN 29 HA 0.61 0.04 0.37 -0.75 4.76 5.03 1s7dA1 ASN 29 HB2 0.14 -0.01 0.04 -0.04 2.88 3.01 1s7dA1 ASN 29 HB3 0.15 0.00 0.00 -0.04 2.79 2.91 1s7dA1 ASN 29 HD21 0.15 0.03 0.02 -0.04 7.03 7.19 1s7dA1 ASN 29 HD22 0.15 0.00 0.04 -0.04 7.74 7.89 1s7dA1 ARG 30 H 0.12 0.22 0.13 -0.55 8.46 8.38 1s7dA1 ARG 30 HA -0.19 0.11 0.72 -0.75 4.34 4.23 1s7dA1 ARG 30 HB2 -0.62 -0.01 -0.09 -0.04 1.90 1.14 1s7dA1 ARG 30 HB3 -0.58 0.02 -0.08 -0.04 1.80 1.12 1s7dA1 ARG 30 HG2 -0.32 -0.07 -0.42 -0.04 1.67 0.81 1s7dA1 ARG 30 HG3 -0.21 0.19 -0.68 -0.04 1.67 0.93 1s7dA1 ARG 30 HD2 -0.32 -0.04 -0.52 -0.04 3.22 2.30 1s7dA1 ARG 30 HD3 -1.62 -0.02 -0.26 -0.04 3.22 1.28 1s7dA1 THR 31 H -0.22 0.12 0.09 -0.55 8.28 7.72 1s7dA1 THR 31 HA -0.13 0.20 0.68 -0.75 4.39 4.39 1s7dA1 THR 31 HB -0.05 -0.04 0.11 -0.04 4.32 4.31 1s7dA1 THR 31 HG23 -0.10 0.04 -0.03 -0.04 1.22 1.09 1s7dA1 LEU 32 H 0.13 0.20 0.12 -0.55 8.37 8.27 1s7dA1 LEU 32 HA 0.11 0.17 0.29 -0.75 4.35 4.16 1s7dA1 LEU 32 HB2 -0.07 0.09 0.04 -0.04 1.64 1.66 1s7dA1 LEU 32 HB3 0.01 -0.07 0.04 -0.04 1.64 1.59 1s7dA1 LEU 32 HG -0.13 -0.05 -0.29 -0.04 1.64 1.13 1s7dA1 LEU 32 HD13 -0.75 0.02 -0.12 -0.04 0.93 0.05 1s7dA1 LEU 32 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1s7dA1 SER 33 H -0.06 0.07 -0.29 -0.55 8.46 7.63 1s7dA1 SER 33 HA -0.05 0.04 0.29 -0.75 4.49 4.02 1s7dA1 SER 33 HB2 -0.07 0.08 0.05 -0.04 3.95 3.97 1s7dA1 SER 33 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 1s7dA1 ASP 34 H -0.39 0.45 -0.66 -0.55 8.40 7.24 1s7dA1 ASP 34 HA -0.43 0.01 0.34 -0.75 4.63 3.80 1s7dA1 ASP 34 HB2 -1.32 0.22 0.02 -0.04 2.71 1.59 1s7dA1 ASP 34 HB3 -1.61 0.09 -0.03 -0.04 2.70 1.11 1s7dA1 TRP 35 H -0.21 0.48 -0.38 -0.55 7.97 7.31 1s7dA1 TRP 35 HA -0.11 0.20 0.79 -0.75 4.62 4.75 1s7dA1 TRP 35 HB2 -0.83 0.05 -0.04 -0.04 3.23 2.37 1s7dA1 TRP 35 HB3 -0.89 -0.01 0.00 -0.04 3.23 2.28 1s7dA1 TRP 35 HD1 -0.68 0.03 -0.14 -0.04 7.22 6.39 1s7dA1 TRP 35 HE1 -0.25 0.01 -0.13 -0.04 10.20 9.79 1s7dA1 TRP 35 HE3 -0.87 0.07 -0.02 -0.04 7.59 6.72 1s7dA1 TRP 35 HZ2 -0.21 0.01 -0.15 -0.04 7.44 7.05 1s7dA1 TRP 35 HZ3 -0.13 -0.04 -0.36 -0.04 7.13 6.55 1s7dA1 TRP 35 HH2 -0.52 -0.01 -0.15 -0.04 7.19 6.46 1s7dA1 ASP 36 H 0.03 0.28 -0.25 -0.55 8.40 7.91 1s7dA1 ASP 36 HA 0.16 -0.01 0.29 -0.75 4.63 4.32 1s7dA1 ASP 36 HB2 0.03 0.15 0.13 -0.04 2.71 2.97 1s7dA1 ASP 36 HB3 0.05 -0.01 0.02 -0.04 2.70 2.73 1s7dA1 GLY 37 H 0.16 0.58 0.42 -0.55 8.43 9.04 1s7dA1 GLY 37 HA2 -0.04 -0.06 0.37 -0.51 4.01 3.76 1s7dA1 GLY 37 HA3 -0.15 0.26 0.92 -0.51 4.01 4.53 1s7dA1 VAL 38 H -0.32 0.17 0.23 -0.55 8.24 7.77 1s7dA1 VAL 38 HA 0.07 0.24 1.08 -0.75 4.13 4.78 1s7dA1 VAL 38 HB -0.10 -0.08 0.19 -0.04 2.12 2.10 1s7dA1 VAL 38 HG13 -0.19 0.01 -0.08 -0.04 0.97 0.67 1s7dA1 VAL 38 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 1s7dA1 TRP 39 H 0.36 0.81 0.38 -0.55 7.97 8.98 1s7dA1 TRP 39 HA 0.17 0.13 1.16 -0.75 4.62 5.32 1s7dA1 TRP 39 HB2 0.12 -0.06 -0.07 -0.04 3.23 3.18 1s7dA1 TRP 39 HB3 0.14 0.05 -0.21 -0.04 3.23 3.16 1s7dA1 TRP 39 HD1 0.13 0.13 -0.29 -0.04 7.22 7.15 1s7dA1 TRP 39 HE1 0.16 0.26 -0.50 -0.04 10.20 10.08 1s7dA1 TRP 39 HE3 0.05 -0.08 -0.68 -0.04 7.59 6.84 1s7dA1 TRP 39 HZ2 0.14 0.14 -0.25 -0.04 7.44 7.43 1s7dA1 TRP 39 HZ3 0.06 0.14 -0.62 -0.04 7.13 6.67 1s7dA1 TRP 39 HH2 0.11 0.23 -0.35 -0.04 7.19 7.14 1s7dA1 GLN 40 H 0.36 0.81 0.29 -0.55 8.47 9.37 1s7dA1 GLN 40 HA 0.28 0.19 1.04 -0.75 4.36 5.11 1s7dA1 GLN 40 HB2 0.13 0.06 0.10 -0.04 2.15 2.40 1s7dA1 GLN 40 HB3 0.25 -0.07 0.08 -0.04 2.02 2.24 1s7dA1 GLN 40 HG2 0.17 0.20 -0.10 -0.04 2.40 2.63 1s7dA1 GLN 40 HG3 0.11 -0.10 -0.09 -0.04 2.39 2.26 1s7dA1 GLN 40 HE21 -0.11 0.32 0.02 -0.04 6.97 7.17 1s7dA1 GLN 40 HE22 -0.00 0.40 -0.00 -0.04 7.69 8.04 1s7dA1 SER 41 H 0.17 0.65 0.37 -0.55 8.46 9.11 1s7dA1 SER 41 HA -0.83 0.25 0.64 -0.75 4.49 3.79 1s7dA1 SER 41 HB2 -0.05 0.23 0.16 -0.04 3.95 4.25 1s7dA1 SER 41 HB3 0.05 -0.01 0.28 -0.04 3.93 4.20 1s7dA1 VAL 42 H -0.35 0.50 0.36 -0.55 8.24 8.20 1s7dA1 VAL 42 HA -0.13 0.16 0.74 -0.75 4.13 4.14 1s7dA1 VAL 42 HB -0.30 -0.08 0.10 -0.04 2.12 1.79 1s7dA1 VAL 42 HG13 -0.11 0.06 -0.08 -0.04 0.97 0.80 1s7dA1 VAL 42 HG23 -0.83 0.03 -0.05 -0.04 0.95 0.05 1s7dA1 TYR 43 H -0.03 0.15 -0.13 -0.55 8.29 7.73 1s7dA1 TYR 43 HA -0.02 0.04 0.34 -0.75 4.56 4.17 1s7dA1 TYR 43 HB2 -0.07 0.21 0.05 -0.04 3.06 3.20 1s7dA1 TYR 43 HB3 -0.06 0.07 0.05 -0.04 2.98 2.99 1s7dA1 TYR 43 HD2 -0.02 0.07 -0.01 -0.04 7.15 7.14 1s7dA1 TYR 43 HE2 -0.35 0.04 0.04 -0.04 6.85 6.54 1s7dA1 PRO 44 HA -0.19 0.07 0.44 -0.51 4.44 4.25 1s7dA1 PRO 44 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.23 1s7dA1 PRO 44 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1s7dA1 PRO 44 HG2 0.04 0.11 0.07 -0.04 2.03 2.20 1s7dA1 PRO 44 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 1s7dA1 PRO 44 HD2 -0.01 0.38 -0.22 -0.04 3.68 3.78 1s7dA1 PRO 44 HD3 0.09 0.03 -0.01 -0.04 3.65 3.72 1s7dA1 LEU 45 H -0.07 0.32 -0.49 -0.55 8.37 7.59 1s7dA1 LEU 45 HA -0.06 0.05 0.42 -0.75 4.35 4.00 1s7dA1 LEU 45 HB2 -0.10 0.28 0.10 -0.04 1.64 1.88 1s7dA1 LEU 45 HB3 -0.10 -0.10 -0.07 -0.04 1.64 1.33 1s7dA1 LEU 45 HG -0.08 0.07 0.03 -0.04 1.64 1.62 1s7dA1 LEU 45 HD13 -0.16 0.01 -0.02 -0.04 0.93 0.72 1s7dA1 LEU 45 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.74 1s7dA1 LEU 46 H -0.02 0.46 -0.12 -0.55 8.37 8.14 1s7dA1 LEU 46 HA 0.13 -0.12 0.41 -0.75 4.35 4.01 1s7dA1 LEU 46 HB2 0.29 0.03 0.04 -0.04 1.64 1.97 1s7dA1 LEU 46 HB3 0.08 0.18 0.13 -0.04 1.64 1.99 1s7dA1 LEU 46 HG 0.43 -0.09 -0.04 -0.04 1.64 1.91 1s7dA1 LEU 46 HD13 0.41 0.03 -0.19 -0.04 0.93 1.13 1s7dA1 LEU 46 HD23 0.10 0.01 -0.27 -0.04 0.89 0.68 1s7dA1 GLN 47 H -0.20 0.49 -0.13 -0.55 8.47 8.08 1s7dA1 GLN 47 HA -0.08 0.04 0.38 -0.75 4.36 3.94 1s7dA1 GLN 47 HB2 -0.22 0.07 0.12 -0.04 2.15 2.08 1s7dA1 GLN 47 HB3 -0.15 -0.03 0.06 -0.04 2.02 1.85 1s7dA1 GLN 47 HG2 -0.51 -0.03 0.03 -0.04 2.40 1.85 1s7dA1 GLN 47 HG3 -1.03 0.23 0.04 -0.04 2.39 1.59 1s7dA1 GLN 47 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 1s7dA1 GLN 47 HE22 -0.21 -0.00 -0.00 -0.04 7.69 7.43 1s7dA1 SER 48 H -0.04 0.23 -0.59 -0.55 8.46 7.51 1s7dA1 SER 48 HA -0.01 0.20 0.85 -0.75 4.49 4.77 1s7dA1 SER 48 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.03 1s7dA1 SER 48 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1s7dA1 GLY 49 H 0.04 0.48 -0.35 -0.55 8.43 8.06 1s7dA1 GLY 49 HA2 0.11 0.02 0.35 -0.51 4.01 3.99 1s7dA1 GLY 49 HA3 0.06 0.10 0.44 -0.51 4.01 4.10 1s7dA1 LYS 50 H -0.01 0.33 -0.34 -0.55 8.42 7.85 1s7dA1 LYS 50 HA -0.04 0.05 0.37 -0.75 4.32 3.95 1s7dA1 LYS 50 HB2 -0.07 -0.00 0.01 -0.04 1.87 1.77 1s7dA1 LYS 50 HB3 -0.07 -0.09 0.07 -0.04 1.79 1.66 1s7dA1 LYS 50 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.45 1s7dA1 LYS 50 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 1s7dA1 LYS 50 HD2 -0.05 -0.11 0.05 -0.04 1.69 1.53 1s7dA1 LYS 50 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 1s7dA1 LYS 50 HE2 -0.02 0.10 0.03 -0.04 2.99 3.05 1s7dA1 LYS 50 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1s7dA1 LEU 51 H -0.04 0.14 -0.46 -0.55 8.37 7.46 1s7dA1 LEU 51 HA -0.25 0.23 0.87 -0.75 4.35 4.45 1s7dA1 LEU 51 HB2 -0.17 0.01 -0.08 -0.04 1.64 1.35 1s7dA1 LEU 51 HB3 -0.58 0.01 0.07 -0.04 1.64 1.09 1s7dA1 LEU 51 HG -0.08 -0.10 -0.43 -0.04 1.64 0.98 1s7dA1 LEU 51 HD13 0.01 0.03 -0.07 -0.04 0.93 0.85 1s7dA1 LEU 51 HD23 -0.21 0.04 -0.21 -0.04 0.89 0.47 1s7dA1 ASP 52 H -0.01 0.54 -0.25 -0.55 8.40 8.13 1s7dA1 ASP 52 HA 0.27 -0.00 0.39 -0.75 4.63 4.53 1s7dA1 ASP 52 HB2 0.12 0.21 0.16 -0.04 2.71 3.16 1s7dA1 ASP 52 HB3 0.32 -0.06 0.00 -0.04 2.70 2.92 1s7dA1 PRO 53 HA 0.03 0.04 0.40 -0.51 4.44 4.40 1s7dA1 PRO 53 HB2 -0.08 0.06 -0.01 -0.04 2.28 2.21 1s7dA1 PRO 53 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1s7dA1 PRO 53 HG2 -0.05 0.08 0.03 -0.04 2.03 2.05 1s7dA1 PRO 53 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1s7dA1 PRO 53 HD2 -0.11 0.18 -0.22 -0.04 3.68 3.50 1s7dA1 PRO 53 HD3 -0.01 0.15 0.03 -0.04 3.65 3.77 1s7dA1 VAL 54 H -0.25 0.24 -0.32 -0.55 8.24 7.36 1s7dA1 VAL 54 HA -0.11 0.08 0.34 -0.75 4.13 3.69 1s7dA1 VAL 54 HB -0.63 0.12 0.06 -0.04 2.12 1.63 1s7dA1 VAL 54 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.65 1s7dA1 VAL 54 HG23 -0.23 0.01 0.02 -0.04 0.95 0.71 1s7dA1 PHE 55 H -0.36 0.33 -0.23 -0.55 8.34 7.52 1s7dA1 PHE 55 HA 0.02 0.08 0.46 -0.75 4.62 4.42 1s7dA1 PHE 55 HB2 -0.14 0.07 0.09 -0.04 3.15 3.13 1s7dA1 PHE 55 HB3 -0.28 -0.06 0.02 -0.04 3.06 2.70 1s7dA1 PHE 55 HD2 -0.08 -0.02 -0.12 -0.04 7.28 7.02 1s7dA1 PHE 55 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.01 1s7dA1 PHE 55 HZ 0.11 -0.02 -0.09 -0.04 7.32 7.28 1s7dA1 GLN 56 H 0.27 0.56 -0.10 -0.55 8.47 8.65 1s7dA1 GLN 56 HA 0.39 -0.05 0.44 -0.75 4.36 4.39 1s7dA1 GLN 56 HB2 0.11 0.17 0.19 -0.04 2.15 2.57 1s7dA1 GLN 56 HB3 0.09 -0.04 0.03 -0.04 2.02 2.06 1s7dA1 GLN 56 HG2 0.07 -0.10 0.01 -0.04 2.40 2.35 1s7dA1 GLN 56 HG3 0.36 0.31 -0.04 -0.04 2.39 2.98 1s7dA1 GLN 56 HE21 -0.10 -0.00 -0.03 -0.04 6.97 6.80 1s7dA1 GLN 56 HE22 -0.27 -0.04 -0.02 -0.04 7.69 7.32 1s7dA1 LYS 57 H 0.08 0.59 -0.10 -0.55 8.42 8.43 1s7dA1 LYS 57 HA 0.05 0.02 0.41 -0.75 4.32 4.04 1s7dA1 LYS 57 HB2 0.01 -0.03 0.08 -0.04 1.87 1.90 1s7dA1 LYS 57 HB3 0.02 0.12 0.13 -0.04 1.79 2.02 1s7dA1 LYS 57 HG2 0.02 0.02 -0.31 -0.04 1.46 1.15 1s7dA1 LYS 57 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.38 1s7dA1 LYS 57 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 1s7dA1 LYS 57 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1s7dA1 LYS 57 HE2 -0.02 0.09 -0.06 -0.04 2.99 2.97 1s7dA1 LYS 57 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1s7dA1 LYS 58 H 0.10 0.45 -0.18 -0.55 8.42 8.24 1s7dA1 LYS 58 HA 0.07 0.07 0.41 -0.75 4.32 4.11 1s7dA1 LYS 58 HB2 0.18 0.01 0.08 -0.04 1.87 2.10 1s7dA1 LYS 58 HB3 0.12 -0.05 0.06 -0.04 1.79 1.88 1s7dA1 LYS 58 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 1s7dA1 LYS 58 HG3 0.09 0.41 0.15 -0.04 1.46 2.07 1s7dA1 LYS 58 HD2 0.12 -0.02 -0.09 -0.04 1.69 1.66 1s7dA1 LYS 58 HD3 0.34 -0.08 -0.04 -0.04 1.68 1.85 1s7dA1 LYS 58 HE2 0.12 0.07 -0.01 -0.04 2.99 3.13 1s7dA1 LYS 58 HE3 0.38 -0.03 -0.03 -0.04 2.99 3.27 1s7dA1 ALA 59 H 0.14 0.33 -0.52 -0.55 8.40 7.80 1s7dA1 ALA 59 HA 0.07 0.15 0.69 -0.75 4.34 4.49 1s7dA1 ALA 59 HB3 0.16 -0.02 0.04 -0.04 1.41 1.54 1s7dA1 ASP 60 H 0.08 0.41 -0.13 -0.55 8.40 8.21 1s7dA1 ASP 60 HA 0.05 0.08 0.64 -0.75 4.63 4.64 1s7dA1 ASP 60 HB2 0.04 0.08 0.12 -0.04 2.71 2.91 1s7dA1 ASP 60 HB3 0.03 -0.06 0.19 -0.04 2.70 2.82 1s7dA1 ALA 61 H 0.04 -0.05 -0.74 -0.55 8.40 7.10 1s7dA1 ALA 61 HA 0.02 0.12 0.80 -0.75 4.34 4.54 1s7dA1 ALA 61 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1s7dA1 ASP 62 H 0.04 0.08 -0.06 -0.55 8.40 7.91 1s7dA1 ASP 62 HA 0.01 0.08 0.80 -0.75 4.63 4.77 1s7dA1 ASP 62 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1s7dA1 ASP 62 HB3 0.02 0.02 0.27 -0.04 2.70 2.97 1s7dA1 LYS 63 H 0.01 0.17 0.19 -0.55 8.42 8.23 1s7dA1 LYS 63 HA 0.01 0.11 0.62 -0.75 4.32 4.31 1s7dA1 LYS 63 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 1s7dA1 LYS 63 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 1s7dA1 LYS 63 HG2 0.01 0.09 0.04 -0.04 1.46 1.56 1s7dA1 LYS 63 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1s7dA1 LYS 63 HD2 0.02 0.03 -0.42 -0.04 1.69 1.28 1s7dA1 LYS 63 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 1s7dA1 LYS 63 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1s7dA1 LYS 63 HE3 0.01 -0.08 0.05 -0.04 2.99 2.93 1s7dA1 THR 64 H 0.01 0.15 0.13 -0.55 8.28 8.02 1s7dA1 THR 64 HA 0.00 -0.02 0.32 -0.75 4.39 3.94 1s7dA1 THR 64 HB -0.01 -0.06 0.15 -0.04 4.32 4.37 1s7dA1 THR 64 HG23 -0.00 -0.03 -0.32 -0.04 1.22 0.82 1s7dA1 LYS 65 H 0.01 0.30 -0.62 -0.55 8.42 7.55 1s7dA1 LYS 65 HA -0.01 0.09 0.96 -0.75 4.32 4.61 1s7dA1 LYS 65 HB2 -0.00 0.11 -0.07 -0.04 1.87 1.87 1s7dA1 LYS 65 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.61 1s7dA1 LYS 65 HG2 -0.04 0.02 -0.32 -0.04 1.46 1.08 1s7dA1 LYS 65 HG3 -0.07 0.02 -0.10 -0.04 1.46 1.28 1s7dA1 LYS 65 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.42 1s7dA1 LYS 65 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 1s7dA1 LYS 65 HE2 -0.18 0.02 -0.06 -0.04 2.99 2.72 1s7dA1 LYS 65 HE3 -0.10 -0.02 -0.05 -0.04 2.99 2.78 1s7dA1 THR 66 H 0.02 0.09 0.14 -0.55 8.28 7.97 1s7dA1 THR 66 HA 0.07 0.32 0.82 -0.75 4.39 4.85 1s7dA1 THR 66 HB 0.09 -0.03 0.14 -0.04 4.32 4.47 1s7dA1 THR 66 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1s7dA1 PHE 67 H 0.23 0.22 0.16 -0.55 8.34 8.39 1s7dA1 PHE 67 HA 0.07 0.19 0.34 -0.75 4.62 4.47 1s7dA1 PHE 67 HB2 0.05 0.10 0.13 -0.04 3.15 3.40 1s7dA1 PHE 67 HB3 0.04 -0.09 0.16 -0.04 3.06 3.13 1s7dA1 PHE 67 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.17 1s7dA1 PHE 67 HE2 0.12 0.09 -0.01 -0.04 7.38 7.54 1s7dA1 PHE 67 HZ 0.16 0.00 -0.00 -0.04 7.32 7.44 1s7dA1 ALA 68 H 0.24 0.11 -0.11 -0.55 8.40 8.09 1s7dA1 ALA 68 HA -0.08 0.08 0.35 -0.75 4.34 3.93 1s7dA1 ALA 68 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 1s7dA1 GLU 69 H -0.00 0.05 -0.31 -0.55 8.60 7.79 1s7dA1 GLU 69 HA -0.04 0.06 0.43 -0.75 4.29 3.99 1s7dA1 GLU 69 HB2 -0.02 0.03 0.18 -0.04 2.09 2.25 1s7dA1 GLU 69 HB3 -0.03 0.08 0.06 -0.04 1.99 2.06 1s7dA1 GLU 69 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1s7dA1 GLU 69 HG3 0.01 -0.12 0.06 -0.04 2.34 2.25 1s7dA1 ILE 70 H -0.07 0.63 -0.10 -0.55 8.25 8.16 1s7dA1 ILE 70 HA -0.05 0.06 0.45 -0.75 4.18 3.88 1s7dA1 ILE 70 HB -0.09 0.11 0.14 -0.04 1.89 2.01 1s7dA1 ILE 70 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 1s7dA1 ILE 70 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1s7dA1 ILE 70 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 1s7dA1 ILE 70 HD13 0.07 0.01 -0.27 -0.04 0.88 0.65 1s7dA1 LYS 71 H -0.42 0.69 0.02 -0.55 8.42 8.16 1s7dA1 LYS 71 HA -1.15 0.01 0.36 -0.75 4.32 2.80 1s7dA1 LYS 71 HB2 -0.87 0.00 0.06 -0.04 1.87 1.02 1s7dA1 LYS 71 HB3 -0.38 0.05 0.08 -0.04 1.79 1.49 1s7dA1 LYS 71 HG2 -0.14 0.00 -0.15 -0.04 1.46 1.14 1s7dA1 LYS 71 HG3 -0.38 -0.03 0.01 -0.04 1.46 1.02 1s7dA1 LYS 71 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.52 1s7dA1 LYS 71 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 1s7dA1 LYS 71 HE2 0.11 0.02 -0.04 -0.04 2.99 3.03 1s7dA1 LYS 71 HE3 0.21 0.01 -0.01 -0.04 2.99 3.16 1s7dA1 ASP 72 H -0.16 0.52 -0.34 -0.55 8.40 7.87 1s7dA1 ASP 72 HA -0.09 -0.00 0.45 -0.75 4.63 4.24 1s7dA1 ASP 72 HB2 -0.08 0.15 0.16 -0.04 2.71 2.89 1s7dA1 ASP 72 HB3 -0.05 0.11 0.09 -0.04 2.70 2.80 1s7dA1 TYR 73 H -0.01 0.41 -0.24 -0.55 8.29 7.90 1s7dA1 TYR 73 HA -0.16 0.02 0.48 -0.75 4.56 4.14 1s7dA1 TYR 73 HB2 -0.14 0.01 0.16 -0.04 3.06 3.05 1s7dA1 TYR 73 HB3 -0.22 0.23 0.27 -0.04 2.98 3.23 1s7dA1 TYR 73 HD2 -0.51 -0.01 -0.02 -0.04 7.15 6.57 1s7dA1 TYR 73 HE2 -0.21 -0.00 -0.02 -0.04 6.85 6.57 1s7dA1 TYR 74 H -0.08 0.45 -0.10 -0.55 8.29 8.00 1s7dA1 TYR 74 HA -0.54 0.09 0.56 -0.75 4.56 3.91 1s7dA1 TYR 74 HB2 -0.41 0.07 0.09 -0.04 3.06 2.76 1s7dA1 TYR 74 HB3 -0.23 -0.06 -0.02 -0.04 2.98 2.63 1s7dA1 TYR 74 HD2 -0.46 0.01 -0.03 -0.04 7.15 6.63 1s7dA1 TYR 74 HE2 0.29 0.02 -0.05 -0.04 6.85 7.06 1s7dA1 HIS 75 H -0.03 0.42 -0.27 -0.55 8.41 7.98 1s7dA1 HIS 75 HA 0.15 -0.02 0.40 -0.75 4.63 4.40 1s7dA1 HIS 75 HB2 -0.04 0.10 0.12 -0.04 3.26 3.41 1s7dA1 HIS 75 HB3 -0.07 0.10 0.15 -0.04 3.20 3.34 1s7dA1 HIS 75 HD2 0.04 -0.00 -0.04 -0.04 6.97 6.92 1s7dA1 HIS 75 HE1 0.11 -0.02 -0.04 -0.04 7.75 7.76 1s7dA1 LYS 76 H -0.16 0.40 -0.26 -0.55 8.42 7.86 1s7dA1 LYS 76 HA -0.13 0.00 0.50 -0.75 4.32 3.94 1s7dA1 LYS 76 HB2 -0.34 0.18 0.18 -0.04 1.87 1.85 1s7dA1 LYS 76 HB3 -0.28 -0.03 -0.01 -0.04 1.79 1.43 1s7dA1 LYS 76 HG2 -0.08 -0.08 0.02 -0.04 1.46 1.29 1s7dA1 LYS 76 HG3 -0.09 0.14 0.09 -0.04 1.46 1.55 1s7dA1 LYS 76 HD2 -0.11 0.04 0.03 -0.04 1.69 1.61 1s7dA1 LYS 76 HD3 -0.12 -0.04 0.01 -0.04 1.68 1.49 1s7dA1 LYS 76 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1s7dA1 LYS 76 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 1s7dA1 GLY 77 H -0.79 0.35 -0.04 -0.55 8.43 7.40 1s7dA1 GLY 77 HA2 -1.77 0.21 0.60 -0.51 4.01 2.54 1s7dA1 GLY 77 HA3 -2.39 0.02 0.36 -0.51 4.01 1.49 1s7dA1 TYR 78 H -0.35 0.66 -0.13 -0.55 8.29 7.91 1s7dA1 TYR 78 HA -0.13 0.12 0.52 -0.75 4.56 4.31 1s7dA1 TYR 78 HB2 0.10 0.10 0.05 -0.04 3.06 3.27 1s7dA1 TYR 78 HB3 0.06 -0.20 0.04 -0.04 2.98 2.83 1s7dA1 TYR 78 HD2 0.26 0.05 -0.12 -0.04 7.15 7.31 1s7dA1 TYR 78 HE2 0.37 0.01 -0.06 -0.04 6.85 7.12 1s7dA1 ALA 79 H -0.45 0.30 -0.31 -0.55 8.40 7.40 1s7dA1 ALA 79 HA -2.14 -0.12 0.37 -0.75 4.34 1.70 1s7dA1 ALA 79 HB3 -0.41 0.07 0.12 -0.04 1.41 1.15 1s7dA1 THR 80 H -0.65 0.22 0.26 -0.55 8.28 7.55 1s7dA1 THR 80 HA -0.12 0.06 0.49 -0.75 4.39 4.07 1s7dA1 THR 80 HB -0.07 0.26 0.03 -0.04 4.32 4.50 1s7dA1 THR 80 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1s7dA1 ASP 81 H 0.02 0.16 0.15 -0.55 8.40 8.18 1s7dA1 ASP 81 HA 0.09 0.22 0.84 -0.75 4.63 5.02 1s7dA1 ASP 81 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 1s7dA1 ASP 81 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 1s7dA1 ILE 82 H 0.12 0.06 -0.13 -0.55 8.25 7.75 1s7dA1 ILE 82 HA 0.18 0.28 0.76 -0.75 4.18 4.65 1s7dA1 ILE 82 HB 0.26 0.01 0.14 -0.04 1.89 2.25 1s7dA1 ILE 82 HG12 0.13 0.02 -0.15 -0.04 1.49 1.44 1s7dA1 ILE 82 HG13 0.08 -0.15 -0.07 -0.04 1.21 1.03 1s7dA1 ILE 82 HG23 0.32 -0.02 -0.09 -0.04 0.93 1.10 1s7dA1 ILE 82 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1s7dA1 GLU 83 H 0.17 0.45 0.24 -0.55 8.60 8.92 1s7dA1 GLU 83 HA 0.17 0.01 0.45 -0.75 4.29 4.16 1s7dA1 GLU 83 HB2 0.11 -0.06 0.14 -0.04 2.09 2.24 1s7dA1 GLU 83 HB3 0.12 0.04 0.14 -0.04 1.99 2.25 1s7dA1 GLU 83 HG2 0.15 0.22 0.15 -0.04 2.34 2.82 1s7dA1 GLU 83 HG3 0.12 -0.01 -0.09 -0.04 2.34 2.33 1s7dA1 MET 84 H 0.21 0.30 0.04 -0.55 8.47 8.48 1s7dA1 MET 84 HA 0.23 0.34 1.01 -0.75 4.52 5.34 1s7dA1 MET 84 HB2 -0.01 -0.04 -0.23 -0.04 2.15 1.82 1s7dA1 MET 84 HB3 -0.37 -0.10 0.01 -0.04 2.03 1.52 1s7dA1 MET 84 HG2 -0.23 -0.05 -0.04 -0.04 2.63 2.27 1s7dA1 MET 84 HG3 0.04 0.16 0.04 -0.04 2.56 2.76 1s7dA1 MET 84 HE3 -0.65 -0.02 -0.10 -0.04 2.10 1.29 1s7dA1 ILE 85 H 0.16 0.64 0.34 -0.55 8.25 8.84 1s7dA1 ILE 85 HA 0.02 0.27 1.06 -0.75 4.18 4.78 1s7dA1 ILE 85 HB -0.09 -0.02 -0.02 -0.04 1.89 1.71 1s7dA1 ILE 85 HG12 -0.13 0.01 -0.02 -0.04 1.49 1.31 1s7dA1 ILE 85 HG13 -0.34 -0.02 -0.46 -0.04 1.21 0.35 1s7dA1 ILE 85 HG23 -0.18 0.00 -0.25 -0.04 0.93 0.46 1s7dA1 ILE 85 HD13 -0.50 -0.00 -0.17 -0.04 0.88 0.17 1s7dA1 GLY 86 H 0.02 0.59 0.35 -0.55 8.43 8.84 1s7dA1 GLY 86 HA2 0.16 0.27 1.15 -0.51 4.01 5.09 1s7dA1 GLY 86 HA3 0.10 -0.04 0.34 -0.51 4.01 3.90 1s7dA1 ILE 87 H 0.20 0.79 0.34 -0.55 8.25 9.03 1s7dA1 ILE 87 HA 0.03 0.35 1.06 -0.75 4.18 4.86 1s7dA1 ILE 87 HB 0.24 0.16 0.01 -0.04 1.89 2.27 1s7dA1 ILE 87 HG12 -0.06 -0.03 -0.15 -0.04 1.49 1.20 1s7dA1 ILE 87 HG13 0.09 -0.07 -0.50 -0.04 1.21 0.69 1s7dA1 ILE 87 HG23 -0.01 -0.04 -0.32 -0.04 0.93 0.52 1s7dA1 ILE 87 HD13 -0.18 0.05 -0.19 -0.04 0.88 0.52 1s7dA1 GLU 88 H 0.03 0.61 0.19 -0.55 8.60 8.89 1s7dA1 GLU 88 HA 0.03 0.00 0.59 -0.75 4.29 4.16 1s7dA1 GLU 88 HB2 0.03 0.12 -0.00 -0.04 2.09 2.20 1s7dA1 GLU 88 HB3 0.03 0.01 -0.19 -0.04 1.99 1.79 1s7dA1 GLU 88 HG2 0.02 0.03 -0.46 -0.04 2.34 1.88 1s7dA1 GLU 88 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 1s7dA1 ASP 89 H 0.01 0.16 0.13 -0.55 8.40 8.16 1s7dA1 ASP 89 HA 0.01 0.02 0.35 -0.75 4.63 4.27 1s7dA1 ASP 89 HB2 0.02 0.12 -0.02 -0.04 2.71 2.78 1s7dA1 ASP 89 HB3 0.01 0.03 0.19 -0.04 2.70 2.90 1s7dA1 GLY 90 H 0.02 0.01 -0.26 -0.55 8.43 7.65 1s7dA1 GLY 90 HA2 0.05 -0.06 0.25 -0.51 4.01 3.74 1s7dA1 GLY 90 HA3 0.05 0.13 0.42 -0.51 4.01 4.11 1s7dA1 ILE 91 H 0.03 0.51 -0.37 -0.55 8.25 7.88 1s7dA1 ILE 91 HA 0.08 0.27 1.18 -0.75 4.18 4.96 1s7dA1 ILE 91 HB 0.03 0.08 0.03 -0.04 1.89 1.99 1s7dA1 ILE 91 HG12 0.02 -0.04 -0.13 -0.04 1.49 1.29 1s7dA1 ILE 91 HG13 0.03 -0.04 -0.22 -0.04 1.21 0.94 1s7dA1 ILE 91 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.62 1s7dA1 ILE 91 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 1s7dA1 VAL 92 H 0.17 0.52 0.37 -0.55 8.24 8.76 1s7dA1 VAL 92 HA -0.08 0.28 1.04 -0.75 4.13 4.61 1s7dA1 VAL 92 HB 0.22 -0.05 0.10 -0.04 2.12 2.34 1s7dA1 VAL 92 HG13 -0.64 0.01 -0.18 -0.04 0.97 0.12 1s7dA1 VAL 92 HG23 -0.07 -0.00 -0.19 -0.04 0.95 0.64 1s7dA1 GLU 93 H -0.17 0.77 0.37 -0.55 8.60 9.02 1s7dA1 GLU 93 HA -0.04 0.22 1.12 -0.75 4.29 4.85 1s7dA1 GLU 93 HB2 -0.00 -0.02 -0.11 -0.04 2.09 1.91 1s7dA1 GLU 93 HB3 0.05 -0.07 0.15 -0.04 1.99 2.07 1s7dA1 GLU 93 HG2 -0.16 0.00 -0.24 -0.04 2.34 1.90 1s7dA1 GLU 93 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.13 1s7dA1 PHE 94 H 0.20 0.84 0.41 -0.55 8.34 9.24 1s7dA1 PHE 94 HA 0.14 0.25 1.09 -0.75 4.62 5.34 1s7dA1 PHE 94 HB2 0.03 -0.08 0.15 -0.04 3.15 3.22 1s7dA1 PHE 94 HB3 0.05 0.03 -0.03 -0.04 3.06 3.07 1s7dA1 PHE 94 HD2 0.02 0.06 -0.09 -0.04 7.28 7.22 1s7dA1 PHE 94 HE2 0.06 0.01 -0.15 -0.04 7.38 7.26 1s7dA1 PHE 94 HZ -0.19 0.00 -0.16 -0.04 7.32 6.93 1s7dA1 HIS 95 H 0.40 0.69 0.30 -0.55 8.41 9.26 1s7dA1 HIS 95 HA 0.09 0.21 0.91 -0.75 4.63 5.09 1s7dA1 HIS 95 HB2 0.09 -0.07 0.25 -0.04 3.26 3.50 1s7dA1 HIS 95 HB3 0.06 -0.00 0.01 -0.04 3.20 3.23 1s7dA1 HIS 95 HD2 0.02 0.01 -0.12 -0.04 6.97 6.83 1s7dA1 HIS 95 HE1 -0.00 -0.03 -0.18 -0.04 7.75 7.50 1s7dA1 ARG 96 H 0.10 0.38 0.19 -0.55 8.46 8.58 1s7dA1 ARG 96 HA 0.12 0.32 1.04 -0.75 4.34 5.06 1s7dA1 ARG 96 HB2 0.08 -0.00 -0.04 -0.04 1.90 1.90 1s7dA1 ARG 96 HB3 0.06 -0.08 0.16 -0.04 1.80 1.89 1s7dA1 ARG 96 HG2 0.05 -0.03 -0.02 -0.04 1.67 1.63 1s7dA1 ARG 96 HG3 0.06 0.09 -0.05 -0.04 1.67 1.73 1s7dA1 ARG 96 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1s7dA1 ARG 96 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1s7dA1 ASN 97 H 0.05 0.13 0.11 -0.55 8.53 8.27 1s7dA1 ASN 97 HA 0.06 0.28 1.05 -0.75 4.76 5.40 1s7dA1 ASN 97 HB2 0.04 0.04 0.03 -0.04 2.88 2.96 1s7dA1 ASN 97 HB3 0.03 -0.02 0.22 -0.04 2.79 2.99 1s7dA1 ASN 97 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 1s7dA1 ASN 97 HD22 0.03 -0.02 0.09 -0.04 7.74 7.79 1s7dA1 ASN 98 H 0.07 0.28 -0.10 -0.55 8.53 8.24 1s7dA1 ASN 98 HA 0.06 0.02 0.29 -0.75 4.76 4.37 1s7dA1 ASN 98 HB2 0.03 0.28 0.12 -0.04 2.88 3.27 1s7dA1 ASN 98 HB3 0.03 -0.02 0.17 -0.04 2.79 2.93 1s7dA1 ASN 98 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 1s7dA1 ASN 98 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1s7dA1 GLU 99 H 0.04 -0.13 -0.78 -0.55 8.60 7.19 1s7dA1 GLU 99 HA 0.00 0.21 0.80 -0.75 4.29 4.54 1s7dA1 GLU 99 HB2 0.01 0.10 -0.04 -0.04 2.09 2.12 1s7dA1 GLU 99 HB3 0.02 -0.14 -0.02 -0.04 1.99 1.82 1s7dA1 GLU 99 HG2 -0.00 -0.10 0.13 -0.04 2.34 2.33 1s7dA1 GLU 99 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 1s7dA1 THR 100 H -0.03 0.27 0.19 -0.55 8.28 8.16 1s7dA1 THR 100 HA -0.05 0.34 1.05 -0.75 4.39 4.97 1s7dA1 THR 100 HB -0.26 0.02 -0.07 -0.04 4.32 3.97 1s7dA1 THR 100 HG23 -0.39 -0.01 -0.35 -0.04 1.22 0.43 1s7dA1 THR 101 H 0.07 0.52 0.37 -0.55 8.28 8.70 1s7dA1 THR 101 HA 0.04 0.15 0.80 -0.75 4.39 4.62 1s7dA1 THR 101 HB 0.05 -0.07 -0.14 -0.04 4.32 4.12 1s7dA1 THR 101 HG23 0.02 0.03 -0.23 -0.04 1.22 0.99 1s7dA1 SER 102 H 0.07 0.23 0.24 -0.55 8.46 8.46 1s7dA1 SER 102 HA 0.26 0.23 0.69 -0.75 4.49 4.92 1s7dA1 SER 102 HB2 0.05 0.16 0.06 -0.04 3.95 4.17 1s7dA1 SER 102 HB3 0.04 -0.03 -0.23 -0.04 3.93 3.68 1s7dA1 CYS 103 H 0.11 0.53 0.38 -0.55 8.50 8.97 1s7dA1 CYS 103 HA -0.08 0.08 0.64 -0.75 4.58 4.47 1s7dA1 CYS 103 HB2 -0.18 0.05 -0.21 -0.04 2.97 2.58 1s7dA1 CYS 103 HB3 -0.74 0.03 -0.10 -0.04 2.97 2.12 1s7dA1 LYS 104 H -0.10 0.16 0.11 -0.55 8.42 8.04 1s7dA1 LYS 104 HA 0.05 0.32 0.80 -0.75 4.32 4.74 1s7dA1 LYS 104 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1s7dA1 LYS 104 HB3 -0.01 -0.07 0.23 -0.04 1.79 1.89 1s7dA1 LYS 104 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 1s7dA1 LYS 104 HG3 0.05 0.05 -0.08 -0.04 1.46 1.44 1s7dA1 LYS 104 HD2 0.06 0.22 -0.01 -0.04 1.69 1.92 1s7dA1 LYS 104 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1s7dA1 LYS 104 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1s7dA1 LYS 104 HE3 0.03 -0.04 0.00 -0.04 2.99 2.95 1s7dA1 TYR 105 H 0.24 0.24 0.06 -0.55 8.29 8.28 1s7dA1 TYR 105 HA 0.13 0.08 0.43 -0.75 4.56 4.45 1s7dA1 TYR 105 HB2 0.08 -0.01 0.00 -0.04 3.06 3.09 1s7dA1 TYR 105 HB3 0.35 -0.00 -0.18 -0.04 2.98 3.11 1s7dA1 TYR 105 HD2 0.12 -0.02 -0.30 -0.04 7.15 6.92 1s7dA1 TYR 105 HE2 0.17 0.09 -0.18 -0.04 6.85 6.89 1s7dA1 ASP 106 H 0.28 0.76 0.41 -0.55 8.40 9.31 1s7dA1 ASP 106 HA 0.25 0.10 0.90 -0.75 4.63 5.13 1s7dA1 ASP 106 HB2 0.13 0.04 0.20 -0.04 2.71 3.04 1s7dA1 ASP 106 HB3 0.11 0.07 0.06 -0.04 2.70 2.90 1s7dA1 TYR 107 H 0.30 0.10 0.22 -0.55 8.29 8.36 1s7dA1 TYR 107 HA -0.68 0.18 0.65 -0.75 4.56 3.96 1s7dA1 TYR 107 HB2 0.06 -0.04 0.16 -0.04 3.06 3.20 1s7dA1 TYR 107 HB3 -0.01 -0.02 0.17 -0.04 2.98 3.09 1s7dA1 TYR 107 HD2 -0.76 0.05 0.02 -0.04 7.15 6.41 1s7dA1 TYR 107 HE2 0.12 0.01 0.01 -0.04 6.85 6.94 1s7dA1 ASP 108 H -0.72 0.80 0.34 -0.55 8.40 8.27 1s7dA1 ASP 108 HA -0.27 0.16 0.87 -0.75 4.63 4.64 1s7dA1 ASP 108 HB2 -0.09 0.01 -0.25 -0.04 2.71 2.34 1s7dA1 ASP 108 HB3 -0.18 -0.01 -0.06 -0.04 2.70 2.41 1s7dA1 GLY 109 H -1.94 0.02 0.03 -0.55 8.43 5.99 1s7dA1 GLY 109 HA2 -0.61 -0.03 0.34 -0.51 4.01 3.21 1s7dA1 GLY 109 HA3 -0.46 0.16 0.60 -0.51 4.01 3.80 1s7dA1 TYR 110 H -0.74 0.16 0.21 -0.55 8.29 7.36 1s7dA1 TYR 110 HA -0.22 0.24 1.15 -0.75 4.56 4.98 1s7dA1 TYR 110 HB2 -0.49 0.03 0.01 -0.04 3.06 2.57 1s7dA1 TYR 110 HB3 -0.46 -0.05 -0.12 -0.04 2.98 2.31 1s7dA1 TYR 110 HD2 0.04 -0.05 -0.35 -0.04 7.15 6.74 1s7dA1 TYR 110 HE2 0.04 -0.04 -0.17 -0.04 6.85 6.64 1s7dA1 LYS 111 H -0.01 0.54 0.29 -0.55 8.42 8.69 1s7dA1 LYS 111 HA 0.02 0.12 0.86 -0.75 4.32 4.57 1s7dA1 LYS 111 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.84 1s7dA1 LYS 111 HB3 -0.04 0.05 -0.07 -0.04 1.79 1.68 1s7dA1 LYS 111 HG2 -0.09 -0.02 -0.48 -0.04 1.46 0.83 1s7dA1 LYS 111 HG3 -0.08 -0.05 -0.14 -0.04 1.46 1.15 1s7dA1 LYS 111 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 1s7dA1 LYS 111 HD3 -0.08 0.15 0.18 -0.04 1.68 1.89 1s7dA1 LYS 111 HE2 -0.13 0.06 -0.07 -0.04 2.99 2.81 1s7dA1 LYS 111 HE3 -0.10 -0.09 -0.07 -0.04 2.99 2.69 1s7dA1 ILE 112 H 0.08 0.15 0.12 -0.55 8.25 8.05 1s7dA1 ILE 112 HA 0.04 0.20 0.85 -0.75 4.18 4.52 1s7dA1 ILE 112 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 1s7dA1 ILE 112 HG12 0.07 0.03 -0.07 -0.04 1.49 1.48 1s7dA1 ILE 112 HG13 0.21 -0.07 -0.04 -0.04 1.21 1.27 1s7dA1 ILE 112 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 1s7dA1 ILE 112 HD13 0.15 0.01 0.01 -0.04 0.88 1.01 1s7dA1 LEU 113 H -0.07 0.86 0.45 -0.55 8.37 9.06 1s7dA1 LEU 113 HA -0.12 0.15 0.91 -0.75 4.35 4.53 1s7dA1 LEU 113 HB2 -0.31 -0.02 0.02 -0.04 1.64 1.29 1s7dA1 LEU 113 HB3 -0.23 0.01 -0.07 -0.04 1.64 1.31 1s7dA1 LEU 113 HG -0.06 0.02 -0.21 -0.04 1.64 1.35 1s7dA1 LEU 113 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1s7dA1 LEU 113 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.65 1s7dA1 THR 114 H -0.16 0.20 0.07 -0.55 8.28 7.84 1s7dA1 THR 114 HA -0.27 0.26 1.00 -0.75 4.39 4.62 1s7dA1 THR 114 HB -0.08 -0.07 0.16 -0.04 4.32 4.29 1s7dA1 THR 114 HG23 -0.07 0.05 -0.12 -0.04 1.22 1.04 1s7dA1 TYR 115 H -0.41 0.43 0.06 -0.55 8.29 7.82 1s7dA1 TYR 115 HA 0.00 0.06 0.41 -0.75 4.56 4.28 1s7dA1 TYR 115 HB2 0.01 -0.02 -0.01 -0.04 3.06 3.00 1s7dA1 TYR 115 HB3 0.01 -0.07 0.08 -0.04 2.98 2.95 1s7dA1 TYR 115 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 1s7dA1 TYR 115 HE2 0.04 0.09 -0.23 -0.04 6.85 6.70 1s7dA1 LYS 116 H 0.13 0.16 0.16 -0.55 8.42 8.32 1s7dA1 LYS 116 HA 0.04 0.15 0.43 -0.75 4.32 4.18 1s7dA1 LYS 116 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 1s7dA1 LYS 116 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1s7dA1 LYS 116 HG2 0.03 0.04 0.06 -0.04 1.46 1.54 1s7dA1 LYS 116 HG3 0.06 -0.00 0.10 -0.04 1.46 1.57 1s7dA1 LYS 116 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 1s7dA1 LYS 116 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1s7dA1 LYS 116 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1s7dA1 LYS 116 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 1s7dA1 SER 117 H 0.11 0.03 -0.33 -0.55 8.46 7.72 1s7dA1 SER 117 HA 0.03 0.11 0.42 -0.75 4.49 4.29 1s7dA1 SER 117 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 1s7dA1 SER 117 HB3 0.03 0.00 0.07 -0.04 3.93 3.98 1s7dA1 GLY 118 H 0.06 0.45 -0.70 -0.55 8.43 7.69 1s7dA1 GLY 118 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 1s7dA1 GLY 118 HA3 0.01 0.12 0.69 -0.51 4.01 4.32 1s7dA1 LYS 119 H 0.10 -0.06 -0.47 -0.55 8.42 7.43 1s7dA1 LYS 119 HA 0.02 0.22 0.54 -0.75 4.32 4.35 1s7dA1 LYS 119 HB2 0.25 -0.16 -0.00 -0.04 1.87 1.91 1s7dA1 LYS 119 HB3 0.21 0.09 0.13 -0.04 1.79 2.18 1s7dA1 LYS 119 HG2 0.07 0.11 0.05 -0.04 1.46 1.65 1s7dA1 LYS 119 HG3 0.07 -0.05 -0.05 -0.04 1.46 1.39 1s7dA1 LYS 119 HD2 0.09 -0.11 -0.03 -0.04 1.69 1.60 1s7dA1 LYS 119 HD3 0.13 0.09 -0.05 -0.04 1.68 1.81 1s7dA1 LYS 119 HE2 0.05 -0.07 0.00 -0.04 2.99 2.93 1s7dA1 LYS 119 HE3 0.06 -0.03 0.01 -0.04 2.99 2.98 1s7dA1 LYS 120 H -0.00 0.50 0.42 -0.55 8.42 8.79 1s7dA1 LYS 120 HA -0.32 0.21 1.09 -0.75 4.32 4.55 1s7dA1 LYS 120 HB2 -0.74 -0.02 0.01 -0.04 1.87 1.09 1s7dA1 LYS 120 HB3 -0.40 -0.05 0.08 -0.04 1.79 1.37 1s7dA1 LYS 120 HG2 -0.26 -0.01 -0.00 -0.04 1.46 1.15 1s7dA1 LYS 120 HG3 -0.24 0.10 -0.20 -0.04 1.46 1.08 1s7dA1 LYS 120 HD2 -0.28 -0.02 0.02 -0.04 1.69 1.37 1s7dA1 LYS 120 HD3 -0.65 -0.04 0.05 -0.04 1.68 1.00 1s7dA1 LYS 120 HE2 -0.71 -0.03 -0.08 -0.04 2.99 2.13 1s7dA1 LYS 120 HE3 -0.24 -0.02 -0.06 -0.04 2.99 2.63 1s7dA1 GLY 121 H -0.13 0.61 0.38 -0.55 8.43 8.74 1s7dA1 GLY 121 HA2 0.30 0.11 0.60 -0.51 4.01 4.51 1s7dA1 GLY 121 HA3 0.19 0.05 0.28 -0.51 4.01 4.02 1s7dA1 VAL 122 H 0.09 0.19 0.16 -0.55 8.24 8.13 1s7dA1 VAL 122 HA -0.02 0.29 1.13 -0.75 4.13 4.77 1s7dA1 VAL 122 HB -0.07 0.06 0.06 -0.04 2.12 2.13 1s7dA1 VAL 122 HG13 -0.53 -0.01 -0.24 -0.04 0.97 0.16 1s7dA1 VAL 122 HG23 -0.23 -0.01 -0.21 -0.04 0.95 0.46 1s7dA1 ARG 123 H -0.06 0.54 0.31 -0.55 8.46 8.70 1s7dA1 ARG 123 HA 0.14 0.40 1.08 -0.75 4.34 5.21 1s7dA1 ARG 123 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 1s7dA1 ARG 123 HB3 0.03 -0.01 -0.11 -0.04 1.80 1.68 1s7dA1 ARG 123 HG2 0.11 0.04 -0.23 -0.04 1.67 1.55 1s7dA1 ARG 123 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.44 1s7dA1 ARG 123 HD2 -0.22 -0.05 -0.16 -0.04 3.22 2.75 1s7dA1 ARG 123 HD3 -0.14 0.00 -0.21 -0.04 3.22 2.83 1s7dA1 TYR 124 H 0.36 0.72 0.32 -0.55 8.29 9.14 1s7dA1 TYR 124 HA 0.24 0.12 0.89 -0.75 4.56 5.07 1s7dA1 TYR 124 HB2 0.33 -0.04 0.15 -0.04 3.06 3.46 1s7dA1 TYR 124 HB3 0.56 0.01 -0.03 -0.04 2.98 3.48 1s7dA1 TYR 124 HD2 0.45 0.02 -0.08 -0.04 7.15 7.50 1s7dA1 TYR 124 HE2 0.16 0.14 -0.06 -0.04 6.85 7.05 1s7dA1 LEU 125 H -0.04 0.61 0.31 -0.55 8.37 8.71 1s7dA1 LEU 125 HA 0.12 0.24 0.99 -0.75 4.35 4.96 1s7dA1 LEU 125 HB2 -0.16 0.12 -0.06 -0.04 1.64 1.49 1s7dA1 LEU 125 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.46 1s7dA1 LEU 125 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1s7dA1 LEU 125 HD13 -0.03 -0.01 -0.38 -0.04 0.93 0.47 1s7dA1 LEU 125 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.58 1s7dA1 PHE 126 H 0.24 0.71 0.43 -0.55 8.34 9.17 1s7dA1 PHE 126 HA 0.19 0.25 0.91 -0.75 4.62 5.21 1s7dA1 PHE 126 HB2 -0.01 -0.00 -0.04 -0.04 3.15 3.06 1s7dA1 PHE 126 HB3 0.24 -0.05 -0.11 -0.04 3.06 3.09 1s7dA1 PHE 126 HD2 0.27 0.06 -0.45 -0.04 7.28 7.13 1s7dA1 PHE 126 HE2 0.22 -0.05 -0.15 -0.04 7.38 7.36 1s7dA1 PHE 126 HZ 0.23 -0.01 -0.24 -0.04 7.32 7.27 1s7dA1 GLU 127 H 0.37 0.62 0.35 -0.55 8.60 9.39 1s7dA1 GLU 127 HA 0.30 0.31 1.03 -0.75 4.29 5.18 1s7dA1 GLU 127 HB2 0.23 -0.04 -0.15 -0.04 2.09 2.09 1s7dA1 GLU 127 HB3 0.15 -0.05 -0.00 -0.04 1.99 2.05 1s7dA1 GLU 127 HG2 0.01 0.10 -0.15 -0.04 2.34 2.26 1s7dA1 GLU 127 HG3 0.03 0.06 0.05 -0.04 2.34 2.45 1s7dA1 CYS 128 H 0.04 0.76 0.31 -0.55 8.50 9.06 1s7dA1 CYS 128 HA -0.26 0.02 0.80 -0.75 4.58 4.38 1s7dA1 CYS 128 HB2 -0.64 0.03 -0.05 -0.04 2.97 2.27 1s7dA1 CYS 128 HB3 -0.15 0.12 0.13 -0.04 2.97 3.02 1s7dA1 LYS 129 H -0.07 0.19 0.11 -0.55 8.42 8.09 1s7dA1 LYS 129 HA -0.04 0.25 0.85 -0.75 4.32 4.62 1s7dA1 LYS 129 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1s7dA1 LYS 129 HB3 -0.00 0.00 0.20 -0.04 1.79 1.95 1s7dA1 LYS 129 HG2 0.01 0.06 -0.14 -0.04 1.46 1.35 1s7dA1 LYS 129 HG3 0.03 -0.01 -0.29 -0.04 1.46 1.15 1s7dA1 LYS 129 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1s7dA1 LYS 129 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1s7dA1 LYS 129 HE2 0.05 0.01 -0.07 -0.04 2.99 2.95 1s7dA1 LYS 129 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1s7dA1 ASP 130 H -0.09 0.16 -0.25 -0.55 8.40 7.67 1s7dA1 ASP 130 HA -0.04 0.25 0.97 -0.75 4.63 5.06 1s7dA1 ASP 130 HB2 -0.06 0.03 0.05 -0.04 2.71 2.69 1s7dA1 ASP 130 HB3 -0.08 -0.01 0.19 -0.04 2.70 2.75 1s7dA1 PRO 131 HA -0.03 0.14 0.40 -0.51 4.44 4.44 1s7dA1 PRO 131 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 1s7dA1 PRO 131 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 1s7dA1 PRO 131 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.04 1s7dA1 PRO 131 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1s7dA1 PRO 131 HD2 -0.02 0.06 0.31 -0.04 3.68 3.99 1s7dA1 PRO 131 HD3 -0.02 0.23 0.12 -0.04 3.65 3.94 1s7dA1 GLU 132 H -0.02 -0.00 -0.20 -0.55 8.60 7.83 1s7dA1 GLU 132 HA -0.02 0.06 0.38 -0.75 4.29 3.96 1s7dA1 GLU 132 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.01 1s7dA1 GLU 132 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 1s7dA1 GLU 132 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.31 1s7dA1 GLU 132 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1s7dA1 SER 133 H -0.04 -0.05 -0.18 -0.55 8.46 7.65 1s7dA1 SER 133 HA -0.02 -0.01 0.40 -0.75 4.49 4.11 1s7dA1 SER 133 HB2 -0.05 -0.02 0.24 -0.04 3.95 4.08 1s7dA1 SER 133 HB3 -0.07 0.14 0.12 -0.04 3.93 4.08 1s7dA1 LYS 134 H -0.01 0.02 0.19 -0.55 8.42 8.07 1s7dA1 LYS 134 HA -0.03 0.27 0.79 -0.75 4.32 4.60 1s7dA1 LYS 134 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 1s7dA1 LYS 134 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.89 1s7dA1 LYS 134 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 1s7dA1 LYS 134 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.37 1s7dA1 LYS 134 HD2 -0.02 0.53 -0.24 -0.04 1.69 1.91 1s7dA1 LYS 134 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1s7dA1 LYS 134 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.88 1s7dA1 LYS 134 HE3 -0.02 -0.05 0.09 -0.04 2.99 2.96 1s7dA1 ALA 135 H -0.02 0.04 -0.08 -0.55 8.40 7.80 1s7dA1 ALA 135 HA -0.05 0.11 0.52 -0.75 4.34 4.17 1s7dA1 ALA 135 HB3 0.15 -0.02 -0.15 -0.04 1.41 1.35 1s7dA1 PRO 136 HA -0.10 -0.00 0.27 -0.51 4.44 4.10 1s7dA1 PRO 136 HB2 -0.14 0.03 -0.11 -0.04 2.28 2.02 1s7dA1 PRO 136 HB3 -0.13 -0.02 -0.01 -0.04 2.02 1.82 1s7dA1 PRO 136 HG2 -0.78 0.05 -0.03 -0.04 2.03 1.22 1s7dA1 PRO 136 HG3 -0.33 0.05 -0.01 -0.04 2.03 1.70 1s7dA1 PRO 136 HD2 -0.65 0.08 0.03 -0.04 3.68 3.09 1s7dA1 PRO 136 HD3 -0.48 0.11 0.13 -0.04 3.65 3.37 1s7dA1 LYS 137 H -0.12 0.10 0.19 -0.55 8.42 8.04 1s7dA1 LYS 137 HA -0.18 0.09 0.49 -0.75 4.32 3.95 1s7dA1 LYS 137 HB2 -0.25 0.02 0.20 -0.04 1.87 1.80 1s7dA1 LYS 137 HB3 -0.73 -0.05 0.12 -0.04 1.79 1.08 1s7dA1 LYS 137 HG2 -0.87 -0.08 -0.00 -0.04 1.46 0.47 1s7dA1 LYS 137 HG3 -0.29 0.10 0.11 -0.04 1.46 1.33 1s7dA1 LYS 137 HD2 -0.18 0.05 0.03 -0.04 1.69 1.55 1s7dA1 LYS 137 HD3 -0.42 -0.04 -0.09 -0.04 1.68 1.09 1s7dA1 LYS 137 HE2 -0.09 0.02 0.01 -0.04 2.99 2.89 1s7dA1 LYS 137 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1s7dA1 TYR 138 H -0.03 0.60 0.11 -0.55 8.29 8.43 1s7dA1 TYR 138 HA 0.13 0.30 1.07 -0.75 4.56 5.30 1s7dA1 TYR 138 HB2 0.02 -0.11 -0.13 -0.04 3.06 2.81 1s7dA1 TYR 138 HB3 0.03 0.06 -0.08 -0.04 2.98 2.95 1s7dA1 TYR 138 HD2 0.03 0.00 -0.30 -0.04 7.15 6.84 1s7dA1 TYR 138 HE2 0.01 0.12 -0.46 -0.04 6.85 6.48 1s7dA1 ILE 139 H 0.15 0.56 0.28 -0.55 8.25 8.68 1s7dA1 ILE 139 HA -0.03 0.41 1.05 -0.75 4.18 4.87 1s7dA1 ILE 139 HB -0.39 0.03 -0.02 -0.04 1.89 1.48 1s7dA1 ILE 139 HG12 -0.30 -0.02 -0.11 -0.04 1.49 1.02 1s7dA1 ILE 139 HG13 -0.12 -0.01 -0.24 -0.04 1.21 0.79 1s7dA1 ILE 139 HG23 -0.12 -0.01 -0.28 -0.04 0.93 0.48 1s7dA1 ILE 139 HD13 -0.79 -0.01 -0.18 -0.04 0.88 -0.14 1s7dA1 GLN 140 H -0.08 0.52 0.31 -0.55 8.47 8.68 1s7dA1 GLN 140 HA 0.09 0.34 0.95 -0.75 4.36 4.99 1s7dA1 GLN 140 HB2 0.19 -0.03 0.00 -0.04 2.15 2.28 1s7dA1 GLN 140 HB3 0.08 0.00 -0.15 -0.04 2.02 1.92 1s7dA1 GLN 140 HG2 0.04 0.02 -0.25 -0.04 2.40 2.18 1s7dA1 GLN 140 HG3 0.06 -0.07 -0.47 -0.04 2.39 1.87 1s7dA1 GLN 140 HE21 -0.09 0.10 -0.13 -0.04 6.97 6.80 1s7dA1 GLN 140 HE22 -0.05 -0.11 -0.12 -0.04 7.69 7.37 1s7dA1 PHE 141 H 0.21 0.56 0.32 -0.55 8.34 8.89 1s7dA1 PHE 141 HA -0.20 0.34 0.99 -0.75 4.62 5.00 1s7dA1 PHE 141 HB2 -0.88 -0.07 0.10 -0.04 3.15 2.26 1s7dA1 PHE 141 HB3 -1.05 0.02 0.00 -0.04 3.06 1.99 1s7dA1 PHE 141 HD2 -1.26 0.08 -0.09 -0.04 7.28 5.96 1s7dA1 PHE 141 HE2 -1.28 -0.01 -0.18 -0.04 7.38 5.87 1s7dA1 PHE 141 HZ -0.71 -0.03 -0.17 -0.04 7.32 6.37 1s7dA1 SER 142 H 0.24 0.59 0.31 -0.55 8.46 9.06 1s7dA1 SER 142 HA 0.30 0.19 0.83 -0.75 4.49 5.05 1s7dA1 SER 142 HB2 0.41 0.03 -0.19 -0.04 3.95 4.15 1s7dA1 SER 142 HB3 0.47 0.02 0.07 -0.04 3.93 4.45 1s7dA1 ASP 143 H 0.19 0.10 0.24 -0.55 8.40 8.37 1s7dA1 ASP 143 HA -0.01 0.18 0.75 -0.75 4.63 4.80 1s7dA1 ASP 143 HB2 -0.01 0.16 0.38 -0.04 2.71 3.19 1s7dA1 ASP 143 HB3 0.25 -0.01 0.09 -0.04 2.70 2.99 1s7dA1 HIS 144 H -0.12 0.05 0.18 -0.55 8.41 7.97 1s7dA1 HIS 144 HA 0.14 0.03 0.33 -0.75 4.63 4.37 1s7dA1 HIS 144 HB2 0.06 0.20 0.27 -0.04 3.26 3.75 1s7dA1 HIS 144 HB3 0.10 0.09 0.30 -0.04 3.20 3.66 1s7dA1 HIS 144 HD2 0.22 0.10 -0.23 -0.04 6.97 7.01 1s7dA1 HIS 144 HE1 0.14 -0.01 -0.06 -0.04 7.75 7.78 1s7dA1 ILE 145 H 0.11 0.01 -0.17 -0.55 8.25 7.65 1s7dA1 ILE 145 HA -0.00 0.18 0.81 -0.75 4.18 4.41 1s7dA1 ILE 145 HB -0.01 -0.08 -0.04 -0.04 1.89 1.72 1s7dA1 ILE 145 HG12 0.02 0.12 -0.36 -0.04 1.49 1.23 1s7dA1 ILE 145 HG13 -0.09 0.00 -0.10 -0.04 1.21 0.99 1s7dA1 ILE 145 HG23 -0.13 -0.04 -0.08 -0.04 0.93 0.64 1s7dA1 ILE 145 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.75 1s7dA1 ILE 146 H -0.08 0.16 0.06 -0.55 8.25 7.84 1s7dA1 ILE 146 HA 0.06 0.24 0.94 -0.75 4.18 4.66 1s7dA1 ILE 146 HB -0.37 -0.06 0.06 -0.04 1.89 1.48 1s7dA1 ILE 146 HG12 -0.19 -0.02 -0.12 -0.04 1.49 1.13 1s7dA1 ILE 146 HG13 -0.16 0.11 -0.37 -0.04 1.21 0.76 1s7dA1 ILE 146 HG23 -0.66 0.01 -0.33 -0.04 0.93 -0.10 1s7dA1 ILE 146 HD13 -0.36 -0.02 -0.28 -0.04 0.88 0.17 1s7dA1 ALA 147 H -0.08 0.19 0.01 -0.55 8.40 7.96 1s7dA1 ALA 147 HA -0.05 0.20 0.61 -0.75 4.34 4.35 1s7dA1 ALA 147 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.30 1s7dA1 PRO 148 HA -0.25 -0.09 0.38 -0.51 4.44 3.98 1s7dA1 PRO 148 HB2 -0.10 0.01 0.09 -0.04 2.28 2.25 1s7dA1 PRO 148 HB3 -0.13 -0.05 0.07 -0.04 2.02 1.86 1s7dA1 PRO 148 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.00 1s7dA1 PRO 148 HG3 -0.10 0.11 0.17 -0.04 2.03 2.16 1s7dA1 PRO 148 HD2 -0.06 0.06 0.15 -0.04 3.68 3.79 1s7dA1 PRO 148 HD3 -0.05 0.24 0.10 -0.04 3.65 3.90 1s7dA1 ARG 149 H -0.32 0.11 0.11 -0.55 8.46 7.81 1s7dA1 ARG 149 HA -0.15 -0.05 0.43 -0.75 4.34 3.82 1s7dA1 ARG 149 HB2 -0.12 0.23 0.02 -0.04 1.90 1.99 1s7dA1 ARG 149 HB3 -0.17 -0.01 -0.08 -0.04 1.80 1.49 1s7dA1 ARG 149 HG2 -0.12 0.24 -0.17 -0.04 1.67 1.58 1s7dA1 ARG 149 HG3 -0.09 -0.09 0.08 -0.04 1.67 1.54 1s7dA1 ARG 149 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.02 1s7dA1 ARG 149 HD3 -0.08 0.00 -0.06 -0.04 3.22 3.05 1s7dA1 LYS 150 H -0.15 0.07 0.14 -0.55 8.42 7.92 1s7dA1 LYS 150 HA -0.30 0.07 0.60 -0.75 4.32 3.93 1s7dA1 LYS 150 HB2 -0.08 -0.04 0.14 -0.04 1.87 1.86 1s7dA1 LYS 150 HB3 -0.05 0.18 0.06 -0.04 1.79 1.93 1s7dA1 LYS 150 HG2 -0.12 -0.12 0.09 -0.04 1.46 1.27 1s7dA1 LYS 150 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 1s7dA1 LYS 150 HD2 -0.07 0.11 0.04 -0.04 1.69 1.72 1s7dA1 LYS 150 HD3 -0.20 -0.06 0.07 -0.04 1.68 1.45 1s7dA1 LYS 150 HE2 -0.11 -0.09 -0.06 -0.04 2.99 2.69 1s7dA1 LYS 150 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1s7dA1 SER 151 H -0.36 0.64 0.39 -0.55 8.46 8.59 1s7dA1 SER 151 HA -0.12 0.06 0.51 -0.75 4.49 4.19 1s7dA1 SER 151 HB2 -0.46 -0.04 0.06 -0.04 3.95 3.47 1s7dA1 SER 151 HB3 -0.07 0.03 0.08 -0.04 3.93 3.93 1s7dA1 SER 152 H -0.08 0.17 0.26 -0.55 8.46 8.27 1s7dA1 SER 152 HA 0.21 0.15 0.85 -0.75 4.49 4.95 1s7dA1 SER 152 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 1s7dA1 SER 152 HB3 0.17 -0.04 0.13 -0.04 3.93 4.15 1s7dA1 HIS 153 H -0.10 0.15 0.20 -0.55 8.41 8.11 1s7dA1 HIS 153 HA 0.01 0.16 0.50 -0.75 4.63 4.54 1s7dA1 HIS 153 HB2 -1.03 0.08 0.14 -0.04 3.26 2.42 1s7dA1 HIS 153 HB3 -1.00 0.14 0.16 -0.04 3.20 2.46 1s7dA1 HIS 153 HD2 -0.07 0.01 -0.26 -0.04 6.97 6.60 1s7dA1 HIS 153 HE1 0.19 0.02 -0.08 -0.04 7.75 7.84 1s7dA1 PHE 154 H -0.54 0.44 0.36 -0.55 8.34 8.05 1s7dA1 PHE 154 HA -0.19 0.16 0.84 -0.75 4.62 4.68 1s7dA1 PHE 154 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 1s7dA1 PHE 154 HB3 0.02 0.01 -0.27 -0.04 3.06 2.78 1s7dA1 PHE 154 HD2 -0.43 0.07 -0.54 -0.04 7.28 6.34 1s7dA1 PHE 154 HE2 -1.52 0.03 -0.24 -0.04 7.38 5.60 1s7dA1 PHE 154 HZ -0.62 -0.03 -0.21 -0.04 7.32 6.42 1s7dA1 HIS 155 H 0.12 0.67 0.45 -0.55 8.41 9.11 1s7dA1 HIS 155 HA 0.15 0.37 0.93 -0.75 4.63 5.32 1s7dA1 HIS 155 HB2 0.08 -0.08 0.09 -0.04 3.26 3.31 1s7dA1 HIS 155 HB3 -0.01 0.05 -0.04 -0.04 3.20 3.16 1s7dA1 HIS 155 HD2 0.03 -0.06 -0.09 -0.04 6.97 6.81 1s7dA1 HIS 155 HE1 0.38 -0.03 -0.09 -0.04 7.75 7.97 1s7dA1 ILE 156 H 0.06 0.69 0.20 -0.55 8.25 8.65 1s7dA1 ILE 156 HA -0.16 0.32 1.05 -0.75 4.18 4.63 1s7dA1 ILE 156 HB -0.01 -0.03 -0.24 -0.04 1.89 1.57 1s7dA1 ILE 156 HG12 -0.23 0.00 -0.34 -0.04 1.49 0.88 1s7dA1 ILE 156 HG13 -0.82 0.03 -0.10 -0.04 1.21 0.27 1s7dA1 ILE 156 HG23 0.10 0.01 -0.09 -0.04 0.93 0.92 1s7dA1 ILE 156 HD13 -0.44 -0.03 -0.18 -0.04 0.88 0.19 1s7dA1 PHE 157 H 0.12 0.54 0.32 -0.55 8.34 8.76 1s7dA1 PHE 157 HA 0.04 0.18 0.90 -0.75 4.62 4.98 1s7dA1 PHE 157 HB2 0.00 -0.11 0.10 -0.04 3.15 3.10 1s7dA1 PHE 157 HB3 0.03 -0.00 0.05 -0.04 3.06 3.10 1s7dA1 PHE 157 HD2 0.07 0.04 -0.03 -0.04 7.28 7.33 1s7dA1 PHE 157 HE2 0.22 -0.01 -0.18 -0.04 7.38 7.38 1s7dA1 PHE 157 HZ 0.09 -0.03 -0.13 -0.04 7.32 7.21 1s7dA1 MET 158 H 0.07 0.27 0.21 -0.55 8.47 8.47 1s7dA1 MET 158 HA 0.01 0.37 1.11 -0.75 4.52 5.25 1s7dA1 MET 158 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.08 1s7dA1 MET 158 HB3 -0.15 -0.03 0.01 -0.04 2.03 1.82 1s7dA1 MET 158 HG2 -0.12 0.01 -0.16 -0.04 2.63 2.32 1s7dA1 MET 158 HG3 -0.05 -0.04 -0.60 -0.04 2.56 1.83 1s7dA1 MET 158 HE3 0.07 0.03 -0.06 -0.04 2.10 2.10 1s7dA1 GLY 159 H 0.07 0.71 0.34 -0.55 8.43 9.00 1s7dA1 GLY 159 HA2 0.03 0.15 0.64 -0.51 4.01 4.33 1s7dA1 GLY 159 HA3 0.10 -0.01 0.31 -0.51 4.01 3.90 1s7dA1 ASN 160 H 0.07 0.16 0.19 -0.55 8.53 8.40 1s7dA1 ASN 160 HA 0.01 0.12 0.93 -0.75 4.76 5.06 1s7dA1 ASN 160 HB2 0.02 0.03 0.05 -0.04 2.88 2.93 1s7dA1 ASN 160 HB3 -0.00 0.09 0.16 -0.04 2.79 2.99 1s7dA1 ASN 160 HD21 -0.05 0.07 -0.13 -0.04 7.03 6.88 1s7dA1 ASN 160 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 1s7dA1 ASP 161 H 0.14 -0.04 0.07 -0.55 8.40 8.03 1s7dA1 ASP 161 HA 0.09 0.22 0.72 -0.75 4.63 4.91 1s7dA1 ASP 161 HB2 0.04 -0.08 0.17 -0.04 2.71 2.79 1s7dA1 ASP 161 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1s7dA1 SER 162 H 0.00 0.18 0.09 -0.55 8.46 8.19 1s7dA1 SER 162 HA -0.83 0.20 0.30 -0.75 4.49 3.40 1s7dA1 SER 162 HB2 -0.24 -0.03 0.13 -0.04 3.95 3.77 1s7dA1 SER 162 HB3 -0.10 0.32 -0.16 -0.04 3.93 3.95 1s7dA1 GLN 163 H -0.64 0.24 0.08 -0.55 8.47 7.61 1s7dA1 GLN 163 HA -0.22 0.14 0.39 -0.75 4.36 3.91 1s7dA1 GLN 163 HB2 -0.22 -0.02 0.08 -0.04 2.15 1.94 1s7dA1 GLN 163 HB3 -0.14 0.09 -0.06 -0.04 2.02 1.87 1s7dA1 GLN 163 HG2 -0.57 -0.07 -0.02 -0.04 2.40 1.70 1s7dA1 GLN 163 HG3 -0.13 0.08 -0.04 -0.04 2.39 2.27 1s7dA1 GLN 163 HE21 0.18 0.26 0.04 -0.04 6.97 7.41 1s7dA1 GLN 163 HE22 0.15 -0.02 -0.16 -0.04 7.69 7.61 1s7dA1 GLN 164 H -0.18 0.11 -0.08 -0.55 8.47 7.77 1s7dA1 GLN 164 HA -0.09 0.13 0.30 -0.75 4.36 3.94 1s7dA1 GLN 164 HB2 -0.09 0.03 0.06 -0.04 2.15 2.11 1s7dA1 GLN 164 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.83 1s7dA1 GLN 164 HG2 -0.05 0.03 -0.06 -0.04 2.40 2.27 1s7dA1 GLN 164 HG3 -0.05 0.02 -0.22 -0.04 2.39 2.09 1s7dA1 GLN 164 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.88 1s7dA1 GLN 164 HE22 -0.05 -0.01 -0.07 -0.04 7.69 7.52 1s7dA1 SER 165 H -0.10 -0.01 -0.50 -0.55 8.46 7.30 1s7dA1 SER 165 HA -0.04 0.07 0.28 -0.75 4.49 4.05 1s7dA1 SER 165 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.85 1s7dA1 SER 165 HB3 -0.04 0.15 0.08 -0.04 3.93 4.08 1s7dA1 LEU 166 H -0.07 0.30 -0.31 -0.55 8.37 7.75 1s7dA1 LEU 166 HA 0.01 0.03 0.40 -0.75 4.35 4.04 1s7dA1 LEU 166 HB2 -0.05 0.12 0.00 -0.04 1.64 1.68 1s7dA1 LEU 166 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1s7dA1 LEU 166 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 1s7dA1 LEU 166 HD13 0.11 0.03 -0.38 -0.04 0.93 0.65 1s7dA1 LEU 166 HD23 0.11 -0.03 -0.40 -0.04 0.89 0.54 1s7dA1 LEU 167 H -0.09 0.33 -0.32 -0.55 8.37 7.73 1s7dA1 LEU 167 HA -0.18 0.05 0.34 -0.75 4.35 3.81 1s7dA1 LEU 167 HB2 -0.08 0.17 0.13 -0.04 1.64 1.83 1s7dA1 LEU 167 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1s7dA1 LEU 167 HG -0.10 0.18 -0.12 -0.04 1.64 1.55 1s7dA1 LEU 167 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 1s7dA1 LEU 167 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.61 1s7dA1 ASN 168 H -0.05 0.28 -0.35 -0.55 8.53 7.86 1s7dA1 ASN 168 HA -0.01 0.08 0.45 -0.75 4.76 4.52 1s7dA1 ASN 168 HB2 -0.01 0.08 0.02 -0.04 2.88 2.92 1s7dA1 ASN 168 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.71 1s7dA1 ASN 168 HD21 -0.03 -0.09 -0.14 -0.04 7.03 6.74 1s7dA1 ASN 168 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1s7dA1 GLU 169 H -0.03 0.26 -0.32 -0.55 8.60 7.96 1s7dA1 GLU 169 HA 0.06 -0.10 0.52 -0.75 4.29 4.02 1s7dA1 GLU 169 HB2 0.07 -0.05 0.14 -0.04 2.09 2.21 1s7dA1 GLU 169 HB3 0.11 0.19 0.18 -0.04 1.99 2.43 1s7dA1 GLU 169 HG2 0.20 0.05 0.09 -0.04 2.34 2.64 1s7dA1 GLU 169 HG3 0.30 0.10 -0.14 -0.04 2.34 2.56 1s7dA1 MET 170 H 0.11 -0.03 0.26 -0.55 8.47 8.26 1s7dA1 MET 170 HA 0.26 0.25 0.77 -0.75 4.52 5.04 1s7dA1 MET 170 HB2 0.10 -0.04 0.02 -0.04 2.15 2.19 1s7dA1 MET 170 HB3 0.11 -0.04 0.08 -0.04 2.03 2.14 1s7dA1 MET 170 HG2 0.07 0.19 -0.54 -0.04 2.63 2.30 1s7dA1 MET 170 HG3 0.08 -0.08 -0.07 -0.04 2.56 2.44 1s7dA1 MET 170 HE3 0.08 0.01 -0.08 -0.04 2.10 2.07 1s7dA1 GLU 171 H 0.10 -0.08 0.15 -0.55 8.60 8.22 1s7dA1 GLU 171 HA 0.09 0.26 0.92 -0.75 4.29 4.80 1s7dA1 GLU 171 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.04 1s7dA1 GLU 171 HB3 -0.14 0.03 0.02 -0.04 1.99 1.86 1s7dA1 GLU 171 HG2 0.04 0.07 -0.06 -0.04 2.34 2.34 1s7dA1 GLU 171 HG3 0.05 -0.10 -0.08 -0.04 2.34 2.16 1s7dA1 ASN 172 H -0.07 -0.01 0.02 -0.55 8.53 7.92 1s7dA1 ASN 172 HA -0.86 0.30 1.00 -0.75 4.76 4.44 1s7dA1 ASN 172 HB2 -0.24 -0.06 -0.02 -0.04 2.88 2.53 1s7dA1 ASN 172 HB3 -0.11 -0.13 0.14 -0.04 2.79 2.65 1s7dA1 ASN 172 HD21 -0.29 0.37 -0.07 -0.04 7.03 6.99 1s7dA1 ASN 172 HD22 -0.44 0.42 0.14 -0.04 7.74 7.82 1s7dA1 TRP 173 H -0.86 0.79 0.18 -0.55 7.97 7.53 1s7dA1 TRP 173 HA -0.39 0.14 0.77 -0.75 4.62 4.39 1s7dA1 TRP 173 HB2 -0.16 -0.06 0.06 -0.04 3.23 3.03 1s7dA1 TRP 173 HB3 -0.33 0.00 -0.09 -0.04 3.23 2.77 1s7dA1 TRP 173 HD1 0.17 0.03 -0.65 -0.04 7.22 6.72 1s7dA1 TRP 173 HE1 -0.10 0.42 -0.27 -0.04 10.20 10.21 1s7dA1 TRP 173 HE3 0.10 -0.01 -0.09 -0.04 7.59 7.56 1s7dA1 TRP 173 HZ2 -0.63 -0.00 -0.01 -0.04 7.44 6.76 1s7dA1 TRP 173 HZ3 -0.15 -0.05 -0.07 -0.04 7.13 6.82 1s7dA1 TRP 173 HH2 -1.14 -0.05 -0.07 -0.04 7.19 5.90 1s7dA1 PRO 174 HA 0.02 0.05 0.51 -0.51 4.44 4.51 1s7dA1 PRO 174 HB2 0.24 -0.01 0.17 -0.04 2.28 2.64 1s7dA1 PRO 174 HB3 0.16 -0.03 0.09 -0.04 2.02 2.20 1s7dA1 PRO 174 HG2 0.01 -0.09 0.13 -0.04 2.03 2.04 1s7dA1 PRO 174 HG3 -0.06 0.22 0.05 -0.04 2.03 2.19 1s7dA1 PRO 174 HD2 -0.12 0.24 0.23 -0.04 3.68 4.00 1s7dA1 PRO 174 HD3 -0.11 0.09 -0.13 -0.04 3.65 3.46 1s7dA1 THR 175 H -0.10 0.06 0.34 -0.55 8.28 8.04 1s7dA1 THR 175 HA 0.05 0.39 1.13 -0.75 4.39 5.21 1s7dA1 THR 175 HB -0.17 -0.16 0.14 -0.04 4.32 4.08 1s7dA1 THR 175 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.14 1s7dA1 TYR 176 H -0.31 0.66 0.39 -0.55 8.29 8.48 1s7dA1 TYR 176 HA 0.00 0.30 1.06 -0.75 4.56 5.18 1s7dA1 TYR 176 HB2 -1.47 -0.03 -0.04 -0.04 3.06 1.48 1s7dA1 TYR 176 HB3 -0.08 -0.03 -0.21 -0.04 2.98 2.61 1s7dA1 TYR 176 HD2 -0.13 0.06 -0.50 -0.04 7.15 6.54 1s7dA1 TYR 176 HE2 0.05 0.06 -0.29 -0.04 6.85 6.63 1s7dA1 TYR 177 H 0.36 0.60 0.31 -0.55 8.29 9.00 1s7dA1 TYR 177 HA 0.46 0.24 0.93 -0.75 4.56 5.44 1s7dA1 TYR 177 HB2 0.04 -0.02 0.06 -0.04 3.06 3.10 1s7dA1 TYR 177 HB3 0.08 0.06 0.08 -0.04 2.98 3.16 1s7dA1 TYR 177 HD2 0.02 -0.04 -0.13 -0.04 7.15 6.95 1s7dA1 TYR 177 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 1s7dA1 PRO 178 HA -0.55 0.15 0.56 -0.51 4.44 4.08 1s7dA1 PRO 178 HB2 -0.09 -0.10 0.12 -0.04 2.28 2.17 1s7dA1 PRO 178 HB3 -0.34 0.00 0.16 -0.04 2.02 1.80 1s7dA1 PRO 178 HG2 -0.05 0.05 0.14 -0.04 2.03 2.13 1s7dA1 PRO 178 HG3 -0.54 0.09 0.07 -0.04 2.03 1.61 1s7dA1 PRO 178 HD2 0.25 0.02 0.25 -0.04 3.68 4.17 1s7dA1 PRO 178 HD3 0.31 0.43 0.34 -0.04 3.65 4.69 1s7dA1 TYR 179 H -0.07 0.65 0.44 -0.55 8.29 8.76 1s7dA1 TYR 179 HA 0.00 0.08 0.41 -0.75 4.56 4.29 1s7dA1 TYR 179 HB2 -0.05 -0.02 -0.14 -0.04 3.06 2.81 1s7dA1 TYR 179 HB3 -0.10 -0.07 0.12 -0.04 2.98 2.89 1s7dA1 TYR 179 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.98 1s7dA1 TYR 179 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1s7dA1 GLN 180 H -0.04 0.04 -0.11 -0.55 8.47 7.82 1s7dA1 GLN 180 HA -0.28 0.07 0.35 -0.75 4.36 3.75 1s7dA1 GLN 180 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.11 1s7dA1 GLN 180 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1s7dA1 GLN 180 HG2 -0.07 0.06 -0.23 -0.04 2.40 2.12 1s7dA1 GLN 180 HG3 -0.06 -0.00 -0.03 -0.04 2.39 2.26 1s7dA1 GLN 180 HE21 -0.21 0.02 0.07 -0.04 6.97 6.81 1s7dA1 GLN 180 HE22 -0.10 0.05 0.00 -0.04 7.69 7.60 1s7dA1 LEU 181 H -0.09 0.32 -0.44 -0.55 8.37 7.62 1s7dA1 LEU 181 HA -0.07 -0.03 0.54 -0.75 4.35 4.04 1s7dA1 LEU 181 HB2 -0.02 0.16 0.04 -0.04 1.64 1.78 1s7dA1 LEU 181 HB3 -0.04 -0.08 0.01 -0.04 1.64 1.49 1s7dA1 LEU 181 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1s7dA1 LEU 181 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 1s7dA1 LEU 181 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1s7dA1 SER 182 H -0.07 0.02 0.22 -0.55 8.46 8.08 1s7dA1 SER 182 HA -0.11 0.22 0.57 -0.75 4.49 4.43 1s7dA1 SER 182 HB2 -0.07 -0.04 0.20 -0.04 3.95 4.00 1s7dA1 SER 182 HB3 -0.07 0.15 0.16 -0.04 3.93 4.13 1s7dA1 SER 183 H -0.08 0.19 0.19 -0.55 8.46 8.21 1s7dA1 SER 183 HA -0.12 0.16 0.40 -0.75 4.49 4.17 1s7dA1 SER 183 HB2 -0.09 0.05 0.07 -0.04 3.95 3.94 1s7dA1 SER 183 HB3 -0.08 0.06 0.15 -0.04 3.93 4.02 1s7dA1 GLU 184 H -0.07 0.07 -0.09 -0.55 8.60 7.97 1s7dA1 GLU 184 HA -0.07 0.14 0.40 -0.75 4.29 4.00 1s7dA1 GLU 184 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 1s7dA1 GLU 184 HB3 -0.05 0.07 -0.00 -0.04 1.99 1.97 1s7dA1 GLU 184 HG2 -0.04 0.05 0.04 -0.04 2.34 2.35 1s7dA1 GLU 184 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 1s7dA1 GLU 185 H -0.07 0.03 -0.31 -0.55 8.60 7.70 1s7dA1 GLU 185 HA -0.04 0.08 0.44 -0.75 4.29 4.02 1s7dA1 GLU 185 HB2 -0.05 0.06 0.13 -0.04 2.09 2.19 1s7dA1 GLU 185 HB3 -0.02 0.08 0.03 -0.04 1.99 2.03 1s7dA1 GLU 185 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1s7dA1 GLU 185 HG3 -0.04 -0.11 0.06 -0.04 2.34 2.21 1s7dA1 VAL 186 H -0.12 0.55 -0.15 -0.55 8.24 7.96 1s7dA1 VAL 186 HA -0.25 0.05 0.36 -0.75 4.13 3.53 1s7dA1 VAL 186 HB -0.23 0.05 0.11 -0.04 2.12 2.01 1s7dA1 VAL 186 HG13 -0.73 -0.01 -0.14 -0.04 0.97 0.05 1s7dA1 VAL 186 HG23 -0.17 0.04 -0.08 -0.04 0.95 0.70 1s7dA1 VAL 187 H -0.15 0.51 -0.28 -0.55 8.24 7.77 1s7dA1 VAL 187 HA -0.20 0.01 0.38 -0.75 4.13 3.57 1s7dA1 VAL 187 HB -0.11 0.09 0.16 -0.04 2.12 2.23 1s7dA1 VAL 187 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.64 1s7dA1 VAL 187 HG23 -0.15 0.08 0.07 -0.04 0.95 0.90 1s7dA1 GLU 188 H -0.08 0.48 -0.09 -0.55 8.60 8.37 1s7dA1 GLU 188 HA -0.05 0.02 0.41 -0.75 4.29 3.92 1s7dA1 GLU 188 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.13 1s7dA1 GLU 188 HB3 -0.03 0.07 0.15 -0.04 1.99 2.14 1s7dA1 GLU 188 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1s7dA1 GLU 188 HG3 0.00 0.04 -0.22 -0.04 2.34 2.12 1s7dA1 GLU 189 H -0.04 0.51 -0.22 -0.55 8.60 8.31 1s7dA1 GLU 189 HA 0.09 0.00 0.32 -0.75 4.29 3.95 1s7dA1 GLU 189 HB2 0.08 0.10 0.13 -0.04 2.09 2.35 1s7dA1 GLU 189 HB3 0.16 0.06 0.02 -0.04 1.99 2.20 1s7dA1 GLU 189 HG2 0.17 -0.04 0.03 -0.04 2.34 2.46 1s7dA1 GLU 189 HG3 0.27 -0.01 0.01 -0.04 2.34 2.56 1s7dA1 MET 190 H -0.12 0.40 -0.22 -0.55 8.47 7.98 1s7dA1 MET 190 HA -0.31 0.03 0.38 -0.75 4.52 3.87 1s7dA1 MET 190 HB2 -0.19 0.09 0.12 -0.04 2.15 2.13 1s7dA1 MET 190 HB3 -0.17 -0.06 0.02 -0.04 2.03 1.78 1s7dA1 MET 190 HG2 -0.05 -0.02 -0.01 -0.04 2.63 2.51 1s7dA1 MET 190 HG3 -0.27 0.12 0.04 -0.04 2.56 2.41 1s7dA1 MET 190 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 1s7dA1 MET 191 H -0.10 0.32 -0.59 -0.55 8.47 7.55 1s7dA1 MET 191 HA -0.08 0.03 0.51 -0.75 4.52 4.22 1s7dA1 MET 191 HB2 -0.07 0.11 0.15 -0.04 2.15 2.29 1s7dA1 MET 191 HB3 -0.04 0.01 0.21 -0.04 2.03 2.17 1s7dA1 MET 191 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.56 1s7dA1 MET 191 HG3 -0.04 0.02 0.07 -0.04 2.56 2.57 1s7dA1 MET 191 HE3 -0.05 -0.02 -0.09 -0.04 2.10 1.90 1s7dA1 SER 192 H -0.21 0.32 -0.97 -0.55 8.46 7.05 1s7dA1 SER 192 HA 0.01 0.07 0.60 -0.75 4.49 4.42 1s7dA1 SER 192 HB2 0.16 0.20 0.08 -0.04 3.95 4.36 1s7dA1 SER 192 HB3 0.11 -0.17 0.18 -0.04 3.93 4.00 1s7dA1 HIS 193 H 0.24 0.14 0.05 -0.55 8.41 8.30 1s7dA1 HIS 193 HA 0.06 0.03 0.20 -0.75 4.63 4.16 1s7dA1 HIS 193 HB2 0.03 0.32 0.35 -0.04 3.26 3.92 1s7dA1 HIS 193 HB3 0.02 -0.00 0.10 -0.04 3.20 3.29 1s7dA1 HIS 193 HD2 0.08 -0.06 -0.07 -0.04 6.97 6.87 1s7dA1 HIS 193 HE1 -0.06 -0.06 -0.08 -0.04 7.75 7.51