============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 10.972 6.433 17.584 -99.200 -91.000 HIS 5 0.900 1.974 -0.149 18.050 -99.200 -91.000 TYR 11 0.840 3.362 -10.508 9.149 -99.200 -91.000 TYR 15 0.840 2.172 -15.962 1.007 -99.200 -91.000 HIS 21 0.900 14.108 2.795 -3.772 -99.200 -91.000 HIS 25 0.900 20.097 -7.651 -1.162 -99.200 -91.000 TRP 28 1.040 13.645 -7.532 -2.769 -99.200 -91.000 TRP6 28 1.020 12.700 -6.820 -4.805 -99.200 -91.000 TRP 33 1.040 3.176 -10.766 -7.028 -99.200 -91.000 TRP6 33 1.020 3.158 -8.852 -5.654 -99.200 -91.000 TYR 36 0.840 10.851 -2.919 -12.217 -99.200 -91.000 HIS 48 0.900 -0.525 -16.644 15.085 -99.200 -91.000 TYR 63 0.840 -4.951 9.743 3.195 -99.200 -91.000 PHE 64 1.000 -2.087 6.242 10.868 -99.200 -91.000 HIS 71 0.900 -9.499 8.701 12.102 -99.200 -91.000 TYR 72 0.840 -7.435 14.337 7.083 -99.200 -91.000 PHE 76 1.000 -9.219 5.926 -1.304 -99.200 -91.000 TYR 89 0.840 10.405 8.829 0.477 -99.200 -91.000 TYR 90 0.840 8.635 5.576 -4.695 -99.200 -91.000 TYR 94 0.840 5.176 4.341 -16.575 -99.200 -91.000 HIS 97 0.900 -4.779 -4.004 -9.973 -99.200 -91.000 PHE 104 1.000 -10.691 21.990 0.849 -99.200 -91.000 HIS 118 0.900 -16.727 -3.620 4.002 -99.200 -91.000 PHE 134 1.000 -3.586 6.586 -0.225 -99.200 -91.000 TRP 142 1.040 -1.178 -14.325 -4.001 -99.200 -91.000 TRP6 142 1.020 0.905 -15.324 -3.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8rA12 GLY 1 HA2 -0.02 -0.03 0.17 -0.51 4.01 3.62 1z8rA12 GLY 1 HA3 0.01 -0.06 0.19 -0.51 4.01 3.65 1z8rA12 PRO 2 HA 0.09 0.02 0.35 -0.51 4.44 4.38 1z8rA12 PRO 2 HB2 0.18 -0.08 -0.05 -0.04 2.28 2.29 1z8rA12 PRO 2 HB3 0.17 0.03 0.01 -0.04 2.02 2.19 1z8rA12 PRO 2 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1z8rA12 PRO 2 HG3 0.06 0.04 0.06 -0.04 2.03 2.16 1z8rA12 PRO 2 HD2 -0.10 0.03 0.15 -0.04 3.68 3.72 1z8rA12 PRO 2 HD3 -0.01 0.27 0.15 -0.04 3.65 4.01 1z8rA12 TYR 3 H 0.17 0.15 0.09 -0.55 8.29 8.16 1z8rA12 TYR 3 HA 0.03 0.16 0.96 -0.75 4.56 4.95 1z8rA12 TYR 3 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 1z8rA12 TYR 3 HB3 0.02 -0.02 0.23 -0.04 2.98 3.17 1z8rA12 TYR 3 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 1z8rA12 TYR 3 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1z8rA12 GLY 4 H -0.07 0.11 0.08 -0.55 8.43 8.00 1z8rA12 GLY 4 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 1z8rA12 GLY 4 HA3 0.09 0.24 0.95 -0.51 4.01 4.78 1z8rA12 HIS 5 H 0.07 0.02 0.08 -0.55 8.41 8.03 1z8rA12 HIS 5 HA -0.03 0.10 0.39 -0.75 4.63 4.33 1z8rA12 HIS 5 HB2 -0.05 0.02 0.09 -0.04 3.26 3.28 1z8rA12 HIS 5 HB3 -0.07 0.00 -0.05 -0.04 3.20 3.04 1z8rA12 HIS 5 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1z8rA12 HIS 5 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 1z8rA12 GLN 6 H -0.02 0.02 -0.15 -0.55 8.47 7.77 1z8rA12 GLN 6 HA -0.08 0.22 0.85 -0.75 4.36 4.60 1z8rA12 GLN 6 HB2 -0.17 -0.14 0.09 -0.04 2.15 1.90 1z8rA12 GLN 6 HB3 -0.16 0.04 -0.10 -0.04 2.02 1.76 1z8rA12 GLN 6 HG2 -0.10 -0.08 -0.03 -0.04 2.40 2.14 1z8rA12 GLN 6 HG3 -0.17 0.09 -0.17 -0.04 2.39 2.10 1z8rA12 GLN 6 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.79 1z8rA12 GLN 6 HE22 -0.10 0.04 -0.04 -0.04 7.69 7.55 1z8rA12 SER 7 H -0.07 -0.01 0.13 -0.55 8.46 7.96 1z8rA12 SER 7 HA -0.02 0.19 0.65 -0.75 4.49 4.55 1z8rA12 SER 7 HB2 -0.01 -0.14 0.04 -0.04 3.95 3.80 1z8rA12 SER 7 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1z8rA12 GLY 8 H -0.03 0.08 0.18 -0.55 8.43 8.11 1z8rA12 GLY 8 HA2 -0.03 -0.07 0.27 -0.51 4.01 3.67 1z8rA12 GLY 8 HA3 0.00 0.28 0.75 -0.51 4.01 4.54 1z8rA12 ALA 9 H 0.00 0.03 0.05 -0.55 8.40 7.94 1z8rA12 ALA 9 HA 0.02 0.15 0.71 -0.75 4.34 4.46 1z8rA12 ALA 9 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1z8rA12 VAL 10 H 0.01 0.47 0.27 -0.55 8.24 8.43 1z8rA12 VAL 10 HA 0.02 0.09 0.81 -0.75 4.13 4.30 1z8rA12 VAL 10 HB -0.03 0.04 0.11 -0.04 2.12 2.20 1z8rA12 VAL 10 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1z8rA12 VAL 10 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.72 1z8rA12 TYR 11 H 0.11 0.17 0.13 -0.55 8.29 8.15 1z8rA12 TYR 11 HA -0.04 0.17 1.01 -0.75 4.56 4.94 1z8rA12 TYR 11 HB2 -0.03 0.02 -0.10 -0.04 3.06 2.91 1z8rA12 TYR 11 HB3 -0.03 -0.05 0.15 -0.04 2.98 3.00 1z8rA12 TYR 11 HD2 -0.02 -0.15 -0.26 -0.04 7.15 6.68 1z8rA12 TYR 11 HE2 -0.02 -0.09 -0.32 -0.04 6.85 6.37 1z8rA12 VAL 12 H -0.30 0.68 0.28 -0.55 8.24 8.35 1z8rA12 VAL 12 HA -0.01 0.09 1.05 -0.75 4.13 4.50 1z8rA12 VAL 12 HB -0.15 0.08 0.11 -0.04 2.12 2.12 1z8rA12 VAL 12 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 1z8rA12 VAL 12 HG23 -0.07 -0.00 -0.28 -0.04 0.95 0.56 1z8rA12 GLY 13 H 0.02 0.02 0.14 -0.55 8.43 8.07 1z8rA12 GLY 13 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.75 1z8rA12 GLY 13 HA3 -0.16 0.07 0.44 -0.51 4.01 3.85 1z8rA12 ASN 14 H -0.27 0.18 0.25 -0.55 8.53 8.14 1z8rA12 ASN 14 HA -0.15 0.12 0.67 -0.75 4.76 4.65 1z8rA12 ASN 14 HB2 -0.34 0.00 0.20 -0.04 2.88 2.70 1z8rA12 ASN 14 HB3 -0.17 0.01 0.33 -0.04 2.79 2.92 1z8rA12 ASN 14 HD21 -0.17 -0.01 0.09 -0.04 7.03 6.90 1z8rA12 ASN 14 HD22 -0.10 -0.01 0.05 -0.04 7.74 7.63 1z8rA12 TYR 15 H -0.31 0.56 -0.37 -0.55 8.29 7.61 1z8rA12 TYR 15 HA -0.24 0.37 1.02 -0.75 4.56 4.95 1z8rA12 TYR 15 HB2 -0.34 0.04 0.17 -0.04 3.06 2.89 1z8rA12 TYR 15 HB3 -0.42 -0.07 -0.05 -0.04 2.98 2.41 1z8rA12 TYR 15 HD2 -0.34 0.16 0.17 -0.04 7.15 7.10 1z8rA12 TYR 15 HE2 0.14 0.01 -0.02 -0.04 6.85 6.94 1z8rA12 LYS 16 H -0.11 0.77 0.30 -0.55 8.42 8.83 1z8rA12 LYS 16 HA -0.22 0.10 1.13 -0.75 4.32 4.58 1z8rA12 LYS 16 HB2 -0.19 -0.01 -0.16 -0.04 1.87 1.48 1z8rA12 LYS 16 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.75 1z8rA12 LYS 16 HG2 0.01 -0.04 -0.35 -0.04 1.46 1.04 1z8rA12 LYS 16 HG3 0.05 0.08 -0.21 -0.04 1.46 1.34 1z8rA12 LYS 16 HD2 0.29 -0.01 -0.18 -0.04 1.69 1.75 1z8rA12 LYS 16 HD3 0.18 0.00 -0.15 -0.04 1.68 1.68 1z8rA12 LYS 16 HE2 0.04 -0.02 -0.17 -0.04 2.99 2.81 1z8rA12 LYS 16 HE3 0.07 -0.01 -0.15 -0.04 2.99 2.86 1z8rA12 VAL 17 H -0.10 0.43 0.27 -0.55 8.24 8.29 1z8rA12 VAL 17 HA -0.03 0.45 1.15 -0.75 4.13 4.95 1z8rA12 VAL 17 HB 0.04 0.01 -0.05 -0.04 2.12 2.08 1z8rA12 VAL 17 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.59 1z8rA12 VAL 17 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.81 1z8rA12 VAL 18 H -0.03 0.54 0.34 -0.55 8.24 8.53 1z8rA12 VAL 18 HA 0.02 0.08 0.85 -0.75 4.13 4.33 1z8rA12 VAL 18 HB 0.01 -0.01 -0.23 -0.04 2.12 1.84 1z8rA12 VAL 18 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.75 1z8rA12 VAL 18 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1z8rA12 ASN 19 H 0.07 0.11 0.10 -0.55 8.53 8.26 1z8rA12 ASN 19 HA 0.10 0.30 0.62 -0.75 4.76 5.03 1z8rA12 ASN 19 HB2 0.13 0.08 0.16 -0.04 2.88 3.20 1z8rA12 ASN 19 HB3 0.17 -0.09 0.06 -0.04 2.79 2.89 1z8rA12 ASN 19 HD21 0.31 -0.01 0.14 -0.04 7.03 7.43 1z8rA12 ASN 19 HD22 0.16 0.03 0.15 -0.04 7.74 8.04 1z8rA12 ARG 20 H 0.15 0.90 0.23 -0.55 8.46 9.19 1z8rA12 ARG 20 HA 0.26 0.07 0.31 -0.75 4.34 4.23 1z8rA12 ARG 20 HB2 0.80 0.03 -0.04 -0.04 1.90 2.64 1z8rA12 ARG 20 HB3 0.26 -0.04 -0.14 -0.04 1.80 1.83 1z8rA12 ARG 20 HG2 0.23 -0.05 0.11 -0.04 1.67 1.92 1z8rA12 ARG 20 HG3 0.25 -0.07 0.22 -0.04 1.67 2.03 1z8rA12 ARG 20 HD2 0.36 0.07 -0.32 -0.04 3.22 3.29 1z8rA12 ARG 20 HD3 0.34 -0.01 -0.05 -0.04 3.22 3.46 1z8rA12 HIS 21 H 0.34 0.16 -0.09 -0.55 8.41 8.27 1z8rA12 HIS 21 HA 0.13 0.09 0.39 -0.75 4.63 4.49 1z8rA12 HIS 21 HB2 0.07 -0.02 0.11 -0.04 3.26 3.39 1z8rA12 HIS 21 HB3 0.14 0.06 -0.05 -0.04 3.20 3.32 1z8rA12 HIS 21 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 1z8rA12 HIS 21 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 1z8rA12 LEU 22 H 0.23 0.21 -0.94 -0.55 8.37 7.32 1z8rA12 LEU 22 HA 0.08 0.19 0.81 -0.75 4.35 4.68 1z8rA12 LEU 22 HB2 0.11 -0.03 -0.02 -0.04 1.64 1.66 1z8rA12 LEU 22 HB3 0.07 -0.04 0.08 -0.04 1.64 1.72 1z8rA12 LEU 22 HG 0.21 -0.11 -0.25 -0.04 1.64 1.45 1z8rA12 LEU 22 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.95 1z8rA12 LEU 22 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 1z8rA12 ALA 23 H 0.31 0.36 -0.16 -0.55 8.40 8.37 1z8rA12 ALA 23 HA 0.12 0.01 0.68 -0.75 4.34 4.40 1z8rA12 ALA 23 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.27 1z8rA12 THR 24 H 0.16 0.12 0.14 -0.55 8.28 8.15 1z8rA12 THR 24 HA 0.20 0.21 0.46 -0.75 4.39 4.51 1z8rA12 THR 24 HB 0.10 0.15 0.09 -0.04 4.32 4.63 1z8rA12 THR 24 HG23 0.10 -0.03 0.04 -0.04 1.22 1.30 1z8rA12 HIS 25 H 0.29 0.22 0.16 -0.55 8.41 8.53 1z8rA12 HIS 25 HA 0.10 0.13 0.35 -0.75 4.63 4.46 1z8rA12 HIS 25 HB2 0.03 -0.01 0.15 -0.04 3.26 3.38 1z8rA12 HIS 25 HB3 0.03 0.04 -0.01 -0.04 3.20 3.22 1z8rA12 HIS 25 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 1z8rA12 HIS 25 HE1 -0.15 0.04 0.00 -0.04 7.75 7.59 1z8rA12 VAL 26 H 0.18 0.04 -0.41 -0.55 8.24 7.51 1z8rA12 VAL 26 HA 0.12 0.11 0.42 -0.75 4.13 4.02 1z8rA12 VAL 26 HB 0.09 -0.00 -0.04 -0.04 2.12 2.13 1z8rA12 VAL 26 HG13 0.06 0.03 -0.03 -0.04 0.97 0.99 1z8rA12 VAL 26 HG23 0.08 -0.00 -0.00 -0.04 0.95 0.99 1z8rA12 ASP 27 H 0.18 0.21 -0.35 -0.55 8.40 7.89 1z8rA12 ASP 27 HA 0.01 0.10 0.33 -0.75 4.63 4.32 1z8rA12 ASP 27 HB2 0.09 0.05 0.07 -0.04 2.71 2.88 1z8rA12 ASP 27 HB3 -0.25 0.05 -0.18 -0.04 2.70 2.28 1z8rA12 TRP 28 H 0.41 0.32 -0.25 -0.55 7.97 7.91 1z8rA12 TRP 28 HA -0.04 0.09 0.40 -0.75 4.62 4.31 1z8rA12 TRP 28 HB2 -0.14 0.01 0.04 -0.04 3.23 3.11 1z8rA12 TRP 28 HB3 -0.10 -0.00 -0.05 -0.04 3.23 3.03 1z8rA12 TRP 28 HD1 -0.04 0.36 -0.35 -0.04 7.22 7.15 1z8rA12 TRP 28 HE1 -0.02 0.31 -0.01 -0.04 10.20 10.44 1z8rA12 TRP 28 HE3 -0.10 0.01 -0.07 -0.04 7.59 7.38 1z8rA12 TRP 28 HZ2 0.01 0.16 0.11 -0.04 7.44 7.68 1z8rA12 TRP 28 HZ3 -0.10 -0.04 -0.08 -0.04 7.13 6.87 1z8rA12 TRP 28 HH2 0.01 -0.08 -0.09 -0.04 7.19 6.99 1z8rA12 GLN 29 H 0.19 0.54 -0.07 -0.55 8.47 8.58 1z8rA12 GLN 29 HA 0.08 0.02 0.39 -0.75 4.36 4.10 1z8rA12 GLN 29 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 1z8rA12 GLN 29 HB3 0.10 0.04 0.15 -0.04 2.02 2.26 1z8rA12 GLN 29 HG2 0.10 0.03 0.22 -0.04 2.40 2.71 1z8rA12 GLN 29 HG3 0.07 0.07 -0.11 -0.04 2.39 2.38 1z8rA12 GLN 29 HE21 0.06 0.06 -0.02 -0.04 6.97 7.02 1z8rA12 GLN 29 HE22 0.06 -0.05 -0.02 -0.04 7.69 7.64 1z8rA12 ASN 30 H 0.07 0.33 -0.41 -0.55 8.53 7.98 1z8rA12 ASN 30 HA 0.05 0.16 0.79 -0.75 4.76 5.01 1z8rA12 ASN 30 HB2 0.05 0.19 0.16 -0.04 2.88 3.24 1z8rA12 ASN 30 HB3 0.05 -0.06 0.28 -0.04 2.79 3.01 1z8rA12 ASN 30 HD21 0.05 0.05 0.04 -0.04 7.03 7.13 1z8rA12 ASN 30 HD22 0.04 -0.06 -0.00 -0.04 7.74 7.69 1z8rA12 CYS 31 H 0.04 0.38 -0.72 -0.55 8.50 7.65 1z8rA12 CYS 31 HA -0.05 0.01 0.80 -0.75 4.58 4.58 1z8rA12 CYS 31 HB2 -0.17 0.06 0.20 -0.04 2.97 3.03 1z8rA12 CYS 31 HB3 -0.01 0.14 0.14 -0.04 2.97 3.19 1z8rA12 VAL 32 H -0.01 0.84 0.54 -0.55 8.24 9.07 1z8rA12 VAL 32 HA 0.12 0.17 0.88 -0.75 4.13 4.55 1z8rA12 VAL 32 HB 0.37 -0.05 0.02 -0.04 2.12 2.41 1z8rA12 VAL 32 HG13 0.15 0.01 -0.08 -0.04 0.97 1.01 1z8rA12 VAL 32 HG23 -0.32 -0.00 -0.06 -0.04 0.95 0.53 1z8rA12 TRP 33 H 0.19 0.33 0.37 -0.55 7.97 8.31 1z8rA12 TRP 33 HA 0.06 0.21 0.83 -0.75 4.62 4.96 1z8rA12 TRP 33 HB2 0.34 0.10 -0.00 -0.04 3.23 3.63 1z8rA12 TRP 33 HB3 0.32 -0.02 0.03 -0.04 3.23 3.51 1z8rA12 TRP 33 HD1 0.09 0.04 0.01 -0.04 7.22 7.32 1z8rA12 TRP 33 HE1 0.07 -0.00 -0.09 -0.04 10.20 10.14 1z8rA12 TRP 33 HE3 -0.15 -0.10 -0.11 -0.04 7.59 7.18 1z8rA12 TRP 33 HZ2 0.03 -0.01 -0.09 -0.04 7.44 7.33 1z8rA12 TRP 33 HZ3 -0.14 0.02 -0.48 -0.04 7.13 6.49 1z8rA12 TRP 33 HH2 -0.04 0.01 -0.27 -0.04 7.19 6.86 1z8rA12 GLU 34 H -0.86 0.23 0.11 -0.55 8.60 7.54 1z8rA12 GLU 34 HA -1.49 0.19 0.90 -0.75 4.29 3.13 1z8rA12 GLU 34 HB2 -0.50 0.11 -0.17 -0.04 2.09 1.49 1z8rA12 GLU 34 HB3 -0.30 -0.02 0.03 -0.04 1.99 1.66 1z8rA12 GLU 34 HG2 -0.45 0.13 -0.15 -0.04 2.34 1.83 1z8rA12 GLU 34 HG3 -0.54 0.02 -0.11 -0.04 2.34 1.67 1z8rA12 ASP 35 H -1.33 0.75 0.26 -0.55 8.40 7.54 1z8rA12 ASP 35 HA -0.14 0.17 1.02 -0.75 4.63 4.92 1z8rA12 ASP 35 HB2 0.46 0.09 0.02 -0.04 2.71 3.24 1z8rA12 ASP 35 HB3 0.22 0.01 0.19 -0.04 2.70 3.07 1z8rA12 TYR 36 H 0.09 0.31 0.17 -0.55 8.29 8.30 1z8rA12 TYR 36 HA 0.02 0.09 0.46 -0.75 4.56 4.37 1z8rA12 TYR 36 HB2 -0.00 0.06 0.13 -0.04 3.06 3.21 1z8rA12 TYR 36 HB3 0.01 0.01 0.06 -0.04 2.98 3.01 1z8rA12 TYR 36 HD2 0.05 -0.02 0.02 -0.04 7.15 7.15 1z8rA12 TYR 36 HE2 0.03 0.01 0.01 -0.04 6.85 6.85 1z8rA12 ASN 37 H 0.10 0.06 -0.17 -0.55 8.53 7.98 1z8rA12 ASN 37 HA -0.00 0.14 0.39 -0.75 4.76 4.53 1z8rA12 ASN 37 HB2 0.12 0.01 -0.00 -0.04 2.88 2.96 1z8rA12 ASN 37 HB3 0.08 0.01 0.01 -0.04 2.79 2.85 1z8rA12 ASN 37 HD21 0.10 0.01 -0.00 -0.04 7.03 7.09 1z8rA12 ASN 37 HD22 0.07 0.04 0.02 -0.04 7.74 7.82 1z8rA12 ARG 38 H 0.08 0.13 -0.35 -0.55 8.46 7.78 1z8rA12 ARG 38 HA 0.09 0.07 1.05 -0.75 4.34 4.80 1z8rA12 ARG 38 HB2 0.15 0.06 0.08 -0.04 1.90 2.15 1z8rA12 ARG 38 HB3 0.16 0.17 0.04 -0.04 1.80 2.13 1z8rA12 ARG 38 HG2 0.21 -0.19 0.03 -0.04 1.67 1.68 1z8rA12 ARG 38 HG3 0.18 -0.02 -0.07 -0.04 1.67 1.72 1z8rA12 ARG 38 HD2 0.26 0.04 -0.08 -0.04 3.22 3.40 1z8rA12 ARG 38 HD3 0.61 -0.06 -0.07 -0.04 3.22 3.66 1z8rA12 ASP 39 H 0.03 0.09 -0.08 -0.55 8.40 7.89 1z8rA12 ASP 39 HA 0.11 -0.01 0.39 -0.75 4.63 4.36 1z8rA12 ASP 39 HB2 0.12 0.26 -0.22 -0.04 2.71 2.84 1z8rA12 ASP 39 HB3 0.16 -0.24 0.33 -0.04 2.70 2.92 1z8rA12 LEU 40 H -0.04 0.38 0.06 -0.55 8.37 8.23 1z8rA12 LEU 40 HA 0.00 0.23 0.88 -0.75 4.35 4.71 1z8rA12 LEU 40 HB2 0.16 0.14 -0.28 -0.04 1.64 1.62 1z8rA12 LEU 40 HB3 0.37 -0.08 -0.10 -0.04 1.64 1.79 1z8rA12 LEU 40 HG 0.46 0.02 -0.17 -0.04 1.64 1.91 1z8rA12 LEU 40 HD13 0.09 0.01 -0.33 -0.04 0.93 0.65 1z8rA12 LEU 40 HD23 0.25 -0.00 -0.18 -0.04 0.89 0.91 1z8rA12 LEU 41 H -0.07 0.49 0.25 -0.55 8.37 8.49 1z8rA12 LEU 41 HA -0.96 0.04 0.72 -0.75 4.35 3.39 1z8rA12 LEU 41 HB2 -0.60 0.22 0.20 -0.04 1.64 1.42 1z8rA12 LEU 41 HB3 -0.81 -0.08 -0.10 -0.04 1.64 0.61 1z8rA12 LEU 41 HG -1.06 0.04 -0.23 -0.04 1.64 0.35 1z8rA12 LEU 41 HD13 -1.63 -0.02 -0.19 -0.04 0.93 -0.95 1z8rA12 LEU 41 HD23 -0.31 0.03 -0.04 -0.04 0.89 0.53 1z8rA12 VAL 42 H 0.21 0.80 0.39 -0.55 8.24 9.09 1z8rA12 VAL 42 HA -0.07 0.31 1.01 -0.75 4.13 4.62 1z8rA12 VAL 42 HB -0.01 -0.10 0.14 -0.04 2.12 2.11 1z8rA12 VAL 42 HG13 -0.86 0.01 -0.20 -0.04 0.97 -0.12 1z8rA12 VAL 42 HG23 -0.37 0.02 -0.19 -0.04 0.95 0.37 1z8rA12 SER 43 H -0.12 0.45 0.32 -0.55 8.46 8.56 1z8rA12 SER 43 HA -0.05 0.17 1.13 -0.75 4.49 4.98 1z8rA12 SER 43 HB2 -0.10 0.27 0.00 -0.04 3.95 4.09 1z8rA12 SER 43 HB3 -0.07 -0.06 0.08 -0.04 3.93 3.84 1z8rA12 THR 44 H 0.05 0.53 0.32 -0.55 8.28 8.62 1z8rA12 THR 44 HA 0.15 0.44 1.10 -0.75 4.39 5.32 1z8rA12 THR 44 HB 0.10 0.04 0.19 -0.04 4.32 4.61 1z8rA12 THR 44 HG23 0.29 -0.00 -0.00 -0.04 1.22 1.46 1z8rA12 THR 45 H -0.00 0.45 0.25 -0.55 8.28 8.43 1z8rA12 THR 45 HA 0.05 0.18 0.80 -0.75 4.39 4.67 1z8rA12 THR 45 HB 0.10 0.05 -0.16 -0.04 4.32 4.27 1z8rA12 THR 45 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.94 1z8rA12 THR 46 H 0.07 0.15 0.03 -0.55 8.28 7.98 1z8rA12 THR 46 HA 0.03 0.24 0.93 -0.75 4.39 4.84 1z8rA12 THR 46 HB 0.04 -0.01 0.20 -0.04 4.32 4.50 1z8rA12 THR 46 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 1z8rA12 ALA 47 H 0.11 0.22 -0.29 -0.55 8.40 7.91 1z8rA12 ALA 47 HA 0.08 0.19 0.81 -0.75 4.34 4.67 1z8rA12 ALA 47 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1z8rA12 HIS 48 H 0.12 0.13 0.13 -0.55 8.41 8.24 1z8rA12 HIS 48 HA 0.05 0.11 0.81 -0.75 4.63 4.85 1z8rA12 HIS 48 HB2 -0.00 -0.04 0.10 -0.04 3.26 3.28 1z8rA12 HIS 48 HB3 -0.01 0.15 0.01 -0.04 3.20 3.32 1z8rA12 HIS 48 HD2 0.00 0.07 0.03 -0.04 6.97 7.03 1z8rA12 HIS 48 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1z8rA12 GLY 49 H -0.10 0.06 0.17 -0.55 8.43 8.01 1z8rA12 GLY 49 HA2 0.32 0.09 0.45 -0.51 4.01 4.36 1z8rA12 GLY 49 HA3 0.06 -0.03 0.41 -0.51 4.01 3.95 1z8rA12 CYS 50 H 0.13 0.11 0.22 -0.55 8.50 8.40 1z8rA12 CYS 50 HA 0.03 0.15 0.71 -0.75 4.58 4.72 1z8rA12 CYS 50 HB2 -0.02 -0.02 0.05 -0.04 2.97 2.94 1z8rA12 CYS 50 HB3 -0.01 -0.01 0.01 -0.04 2.97 2.91 1z8rA12 ASP 51 H 0.07 0.20 0.29 -0.55 8.40 8.41 1z8rA12 ASP 51 HA 0.02 0.14 0.66 -0.75 4.63 4.70 1z8rA12 ASP 51 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 1z8rA12 ASP 51 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 1z8rA12 THR 52 H 0.02 0.19 0.13 -0.55 8.28 8.07 1z8rA12 THR 52 HA 0.00 0.15 0.97 -0.75 4.39 4.76 1z8rA12 THR 52 HB 0.02 -0.00 0.15 -0.04 4.32 4.44 1z8rA12 THR 52 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1z8rA12 ILE 53 H -0.02 0.20 0.11 -0.55 8.25 8.00 1z8rA12 ILE 53 HA -0.00 -0.07 0.73 -0.75 4.18 4.08 1z8rA12 ILE 53 HB -0.04 0.01 -0.01 -0.04 1.89 1.81 1z8rA12 ILE 53 HG12 -0.04 -0.12 -0.05 -0.04 1.49 1.24 1z8rA12 ILE 53 HG13 -0.07 0.04 0.02 -0.04 1.21 1.16 1z8rA12 ILE 53 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.83 1z8rA12 ILE 53 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.65 1z8rA12 ALA 54 H 0.01 0.63 0.39 -0.55 8.40 8.90 1z8rA12 ALA 54 HA 0.03 0.16 0.70 -0.75 4.34 4.47 1z8rA12 ALA 54 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.32 1z8rA12 ARG 55 H 0.00 0.25 0.28 -0.55 8.46 8.43 1z8rA12 ARG 55 HA -0.02 0.19 0.71 -0.75 4.34 4.47 1z8rA12 ARG 55 HB2 -0.00 -0.26 0.14 -0.04 1.90 1.74 1z8rA12 ARG 55 HB3 -0.01 0.22 0.10 -0.04 1.80 2.07 1z8rA12 ARG 55 HG2 -0.01 0.03 0.13 -0.04 1.67 1.78 1z8rA12 ARG 55 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1z8rA12 ARG 55 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1z8rA12 ARG 55 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1z8rA12 CYS 56 H -0.06 -0.01 -0.68 -0.55 8.50 7.21 1z8rA12 CYS 56 HA -0.10 0.20 0.72 -0.75 4.58 4.64 1z8rA12 CYS 56 HB2 -0.34 -0.13 0.07 -0.04 2.97 2.53 1z8rA12 CYS 56 HB3 -0.42 0.13 -0.06 -0.04 2.97 2.57 1z8rA12 GLN 57 H -0.07 0.11 0.05 -0.55 8.47 8.02 1z8rA12 GLN 57 HA 0.01 0.29 0.80 -0.75 4.36 4.71 1z8rA12 GLN 57 HB2 0.00 0.04 -0.09 -0.04 2.15 2.05 1z8rA12 GLN 57 HB3 0.01 -0.03 0.07 -0.04 2.02 2.02 1z8rA12 GLN 57 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 1z8rA12 GLN 57 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 1z8rA12 GLN 57 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1z8rA12 GLN 57 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1z8rA12 CYS 58 H -0.04 0.02 -0.19 -0.55 8.50 7.75 1z8rA12 CYS 58 HA 0.03 0.02 0.44 -0.75 4.58 4.31 1z8rA12 CYS 58 HB2 0.09 0.12 0.07 -0.04 2.97 3.21 1z8rA12 CYS 58 HB3 0.08 -0.01 0.11 -0.04 2.97 3.10 1z8rA12 THR 59 H 0.05 0.10 0.22 -0.55 8.28 8.11 1z8rA12 THR 59 HA 0.15 0.22 0.51 -0.75 4.39 4.51 1z8rA12 THR 59 HB 0.06 0.04 0.16 -0.04 4.32 4.54 1z8rA12 THR 59 HG23 0.03 -0.03 0.06 -0.04 1.22 1.23 1z8rA12 THR 60 H 0.07 -0.05 -0.41 -0.55 8.28 7.34 1z8rA12 THR 60 HA -0.14 0.19 0.87 -0.75 4.39 4.56 1z8rA12 THR 60 HB -0.03 0.05 -0.11 -0.04 4.32 4.19 1z8rA12 THR 60 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1z8rA12 GLY 61 H -0.22 0.84 0.24 -0.55 8.43 8.75 1z8rA12 GLY 61 HA2 0.21 0.04 0.71 -0.51 4.01 4.47 1z8rA12 GLY 61 HA3 0.58 0.01 0.15 -0.51 4.01 4.25 1z8rA12 VAL 62 H 0.17 0.46 0.25 -0.55 8.24 8.57 1z8rA12 VAL 62 HA 0.10 0.21 1.03 -0.75 4.13 4.72 1z8rA12 VAL 62 HB 0.05 -0.06 -0.09 -0.04 2.12 1.98 1z8rA12 VAL 62 HG13 0.06 0.03 0.06 -0.04 0.97 1.08 1z8rA12 VAL 62 HG23 0.03 0.04 -0.37 -0.04 0.95 0.61 1z8rA12 TYR 63 H -0.04 0.51 0.26 -0.55 8.29 8.47 1z8rA12 TYR 63 HA -0.03 0.22 0.87 -0.75 4.56 4.87 1z8rA12 TYR 63 HB2 -0.54 -0.07 -0.10 -0.04 3.06 2.31 1z8rA12 TYR 63 HB3 -0.15 0.03 -0.16 -0.04 2.98 2.66 1z8rA12 TYR 63 HD2 0.39 0.11 -0.44 -0.04 7.15 7.17 1z8rA12 TYR 63 HE2 0.17 -0.08 -0.19 -0.04 6.85 6.71 1z8rA12 PHE 64 H 0.28 0.13 0.02 -0.55 8.34 8.22 1z8rA12 PHE 64 HA 0.09 0.17 0.67 -0.75 4.62 4.79 1z8rA12 PHE 64 HB2 0.04 -0.04 0.09 -0.04 3.15 3.21 1z8rA12 PHE 64 HB3 0.07 0.02 -0.18 -0.04 3.06 2.92 1z8rA12 PHE 64 HD2 0.05 0.09 -0.15 -0.04 7.28 7.23 1z8rA12 PHE 64 HE2 0.04 0.04 -0.12 -0.04 7.38 7.29 1z8rA12 PHE 64 HZ 0.04 0.04 -0.10 -0.04 7.32 7.26 1z8rA12 CYS 65 H -0.11 0.50 0.15 -0.55 8.50 8.50 1z8rA12 CYS 65 HA 0.28 -0.04 0.56 -0.75 4.58 4.63 1z8rA12 CYS 65 HB2 -0.09 0.41 0.12 -0.04 2.97 3.37 1z8rA12 CYS 65 HB3 -0.02 -0.30 -0.04 -0.04 2.97 2.56 1z8rA12 ALA 66 H 0.11 -0.04 0.06 -0.55 8.40 7.99 1z8rA12 ALA 66 HA 0.13 0.29 0.60 -0.75 4.34 4.61 1z8rA12 ALA 66 HB3 0.08 0.03 -0.13 -0.04 1.41 1.35 1z8rA12 SER 67 H 0.04 -0.12 0.10 -0.55 8.46 7.93 1z8rA12 SER 67 HA 0.03 0.28 0.68 -0.75 4.49 4.73 1z8rA12 SER 67 HB2 0.01 0.11 -0.01 -0.04 3.95 4.02 1z8rA12 SER 67 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 1z8rA12 LYS 68 H -0.02 -0.08 0.02 -0.55 8.42 7.78 1z8rA12 LYS 68 HA -0.00 0.16 0.33 -0.75 4.32 4.05 1z8rA12 LYS 68 HB2 -0.16 -0.15 0.07 -0.04 1.87 1.59 1z8rA12 LYS 68 HB3 -0.02 0.03 -0.09 -0.04 1.79 1.67 1z8rA12 LYS 68 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 1z8rA12 LYS 68 HG3 -0.33 0.02 -0.02 -0.04 1.46 1.09 1z8rA12 LYS 68 HD2 0.24 0.02 -0.03 -0.04 1.69 1.88 1z8rA12 LYS 68 HD3 0.05 0.05 0.05 -0.04 1.68 1.79 1z8rA12 LYS 68 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 1z8rA12 LYS 68 HE3 0.12 0.02 -0.01 -0.04 2.99 3.09 1z8rA12 SER 69 H 0.03 -0.10 -0.91 -0.55 8.46 6.94 1z8rA12 SER 69 HA 0.12 0.13 0.09 -0.75 4.49 4.08 1z8rA12 SER 69 HB2 0.05 0.09 -0.25 -0.04 3.95 3.79 1z8rA12 SER 69 HB3 0.03 0.14 -0.03 -0.04 3.93 4.03 1z8rA12 LYS 70 H -0.07 -0.11 -0.58 -0.55 8.42 7.11 1z8rA12 LYS 70 HA -0.16 0.21 0.76 -0.75 4.32 4.37 1z8rA12 LYS 70 HB2 -0.01 -0.06 -0.16 -0.04 1.87 1.59 1z8rA12 LYS 70 HB3 -0.19 -0.03 0.07 -0.04 1.79 1.60 1z8rA12 LYS 70 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1z8rA12 LYS 70 HG3 -0.02 0.15 -0.69 -0.04 1.46 0.86 1z8rA12 LYS 70 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 1z8rA12 LYS 70 HD3 0.04 -0.16 -0.06 -0.04 1.68 1.46 1z8rA12 LYS 70 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1z8rA12 LYS 70 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1z8rA12 HIS 71 H -0.24 0.17 0.10 -0.55 8.41 7.90 1z8rA12 HIS 71 HA -0.36 0.13 0.64 -0.75 4.63 4.28 1z8rA12 HIS 71 HB2 -0.14 0.01 -0.08 -0.04 3.26 3.01 1z8rA12 HIS 71 HB3 -0.25 0.01 0.00 -0.04 3.20 2.92 1z8rA12 HIS 71 HD2 -0.12 0.01 0.08 -0.04 6.97 6.90 1z8rA12 HIS 71 HE1 -0.09 0.00 -0.02 -0.04 7.75 7.60 1z8rA12 TYR 72 H -0.18 0.55 0.21 -0.55 8.29 8.33 1z8rA12 TYR 72 HA -0.25 0.26 0.91 -0.75 4.56 4.72 1z8rA12 TYR 72 HB2 -0.63 -0.04 0.00 -0.04 3.06 2.35 1z8rA12 TYR 72 HB3 -0.48 -0.01 -0.10 -0.04 2.98 2.35 1z8rA12 TYR 72 HD2 -0.15 0.00 -0.37 -0.04 7.15 6.59 1z8rA12 TYR 72 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.68 1z8rA12 PRO 73 HA -0.00 -0.01 0.39 -0.51 4.44 4.31 1z8rA12 PRO 73 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 1z8rA12 PRO 73 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 1z8rA12 PRO 73 HG2 -0.11 0.05 0.04 -0.04 2.03 1.98 1z8rA12 PRO 73 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1z8rA12 PRO 73 HD2 -0.29 0.11 0.17 -0.04 3.68 3.63 1z8rA12 PRO 73 HD3 -0.26 0.25 0.11 -0.04 3.65 3.71 1z8rA12 VAL 74 H 0.00 0.80 0.38 -0.55 8.24 8.87 1z8rA12 VAL 74 HA -0.08 0.14 0.87 -0.75 4.13 4.30 1z8rA12 VAL 74 HB 0.38 -0.00 0.00 -0.04 2.12 2.46 1z8rA12 VAL 74 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.69 1z8rA12 VAL 74 HG23 0.25 0.07 -0.33 -0.04 0.95 0.90 1z8rA12 SER 75 H -0.22 0.18 0.17 -0.55 8.46 8.04 1z8rA12 SER 75 HA -0.54 0.23 1.09 -0.75 4.49 4.52 1z8rA12 SER 75 HB2 -0.10 0.02 0.01 -0.04 3.95 3.84 1z8rA12 SER 75 HB3 -0.12 -0.05 0.00 -0.04 3.93 3.73 1z8rA12 PHE 76 H -0.13 0.60 0.34 -0.55 8.34 8.60 1z8rA12 PHE 76 HA 0.03 0.19 0.90 -0.75 4.62 4.99 1z8rA12 PHE 76 HB2 0.05 0.01 -0.11 -0.04 3.15 3.06 1z8rA12 PHE 76 HB3 0.01 -0.02 -0.57 -0.04 3.06 2.45 1z8rA12 PHE 76 HD2 0.11 0.01 -0.24 -0.04 7.28 7.12 1z8rA12 PHE 76 HE2 0.40 -0.07 -0.26 -0.04 7.38 7.41 1z8rA12 PHE 76 HZ 0.24 -0.18 -0.24 -0.04 7.32 7.09 1z8rA12 GLU 77 H 0.18 0.39 0.37 -0.55 8.60 9.00 1z8rA12 GLU 77 HA 0.11 0.19 0.94 -0.75 4.29 4.77 1z8rA12 GLU 77 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 1z8rA12 GLU 77 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1z8rA12 GLU 77 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 1z8rA12 GLU 77 HG3 0.07 0.03 -0.22 -0.04 2.34 2.17 1z8rA12 GLY 78 H 0.05 0.12 0.08 -0.55 8.43 8.14 1z8rA12 GLY 78 HA2 0.03 0.24 0.75 -0.51 4.01 4.53 1z8rA12 GLY 78 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 1z8rA12 PRO 79 HA -0.02 -0.05 0.42 -0.51 4.44 4.28 1z8rA12 PRO 79 HB2 -0.01 0.02 -0.20 -0.04 2.28 2.04 1z8rA12 PRO 79 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1z8rA12 PRO 79 HG2 -0.02 0.25 0.05 -0.04 2.03 2.28 1z8rA12 PRO 79 HG3 -0.01 -0.09 -0.01 -0.04 2.03 1.88 1z8rA12 PRO 79 HD2 0.01 0.33 0.52 -0.04 3.68 4.49 1z8rA12 PRO 79 HD3 0.02 -0.14 -0.39 -0.04 3.65 3.10 1z8rA12 GLY 80 H -0.05 0.08 0.15 -0.55 8.43 8.07 1z8rA12 GLY 80 HA2 -0.21 0.05 0.44 -0.51 4.01 3.79 1z8rA12 GLY 80 HA3 -0.08 -0.02 0.45 -0.51 4.01 3.85 1z8rA12 LEU 81 H -0.00 0.10 0.10 -0.55 8.37 8.02 1z8rA12 LEU 81 HA 0.05 0.23 0.81 -0.75 4.35 4.69 1z8rA12 LEU 81 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 1z8rA12 LEU 81 HB3 0.10 -0.00 0.03 -0.04 1.64 1.73 1z8rA12 LEU 81 HG 0.21 -0.01 -0.12 -0.04 1.64 1.68 1z8rA12 LEU 81 HD13 0.21 0.04 -0.35 -0.04 0.93 0.79 1z8rA12 LEU 81 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.81 1z8rA12 VAL 82 H 0.03 0.67 0.19 -0.55 8.24 8.57 1z8rA12 VAL 82 HA -0.03 0.10 0.90 -0.75 4.13 4.35 1z8rA12 VAL 82 HB -0.03 0.08 0.02 -0.04 2.12 2.15 1z8rA12 VAL 82 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1z8rA12 VAL 82 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 1z8rA12 GLU 83 H -0.12 0.13 0.06 -0.55 8.60 8.13 1z8rA12 GLU 83 HA -0.56 0.07 0.52 -0.75 4.29 3.57 1z8rA12 GLU 83 HB2 -0.32 -0.02 0.04 -0.04 2.09 1.74 1z8rA12 GLU 83 HB3 -0.18 -0.04 0.11 -0.04 1.99 1.84 1z8rA12 GLU 83 HG2 -0.57 0.15 -0.20 -0.04 2.34 1.69 1z8rA12 GLU 83 HG3 -0.37 -0.03 -0.10 -0.04 2.34 1.80 1z8rA12 VAL 84 H -0.20 0.47 0.43 -0.55 8.24 8.39 1z8rA12 VAL 84 HA -0.07 -0.04 0.46 -0.75 4.13 3.73 1z8rA12 VAL 84 HB -0.00 0.16 0.08 -0.04 2.12 2.31 1z8rA12 VAL 84 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.85 1z8rA12 VAL 84 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1z8rA12 GLN 85 H -0.07 0.11 0.13 -0.55 8.47 8.09 1z8rA12 GLN 85 HA -0.06 0.01 0.41 -0.75 4.36 3.98 1z8rA12 GLN 85 HB2 -0.05 0.04 -0.06 -0.04 2.15 2.04 1z8rA12 GLN 85 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.94 1z8rA12 GLN 85 HG2 -0.07 0.12 0.07 -0.04 2.40 2.48 1z8rA12 GLN 85 HG3 -0.06 -0.06 0.01 -0.04 2.39 2.24 1z8rA12 GLN 85 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 1z8rA12 GLN 85 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.60 1z8rA12 GLU 86 H -0.03 0.04 0.13 -0.55 8.60 8.20 1z8rA12 GLU 86 HA 0.02 0.32 0.39 -0.75 4.29 4.26 1z8rA12 GLU 86 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1z8rA12 GLU 86 HB3 -0.01 -0.33 0.26 -0.04 1.99 1.86 1z8rA12 GLU 86 HG2 -0.02 -0.04 0.19 -0.04 2.34 2.43 1z8rA12 GLU 86 HG3 -0.02 0.02 0.22 -0.04 2.34 2.52 1z8rA12 SER 87 H 0.02 0.45 0.31 -0.55 8.46 8.70 1z8rA12 SER 87 HA -0.05 0.02 0.76 -0.75 4.49 4.46 1z8rA12 SER 87 HB2 -0.10 0.02 -0.02 -0.04 3.95 3.80 1z8rA12 SER 87 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 1z8rA12 GLU 88 H -0.11 0.11 0.12 -0.55 8.60 8.17 1z8rA12 GLU 88 HA -0.25 -0.05 0.42 -0.75 4.29 3.65 1z8rA12 GLU 88 HB2 -0.28 -0.02 -0.11 -0.04 2.09 1.64 1z8rA12 GLU 88 HB3 -0.78 0.14 0.18 -0.04 1.99 1.49 1z8rA12 GLU 88 HG2 -0.56 0.05 -0.00 -0.04 2.34 1.78 1z8rA12 GLU 88 HG3 -0.24 -0.06 0.06 -0.04 2.34 2.05 1z8rA12 TYR 89 H -0.03 0.05 0.03 -0.55 8.29 7.80 1z8rA12 TYR 89 HA 0.07 -0.04 0.24 -0.75 4.56 4.08 1z8rA12 TYR 89 HB2 0.13 0.01 0.20 -0.04 3.06 3.35 1z8rA12 TYR 89 HB3 0.08 -0.06 0.05 -0.04 2.98 3.01 1z8rA12 TYR 89 HD2 0.21 -0.05 -0.13 -0.04 7.15 7.14 1z8rA12 TYR 89 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.81 1z8rA12 TYR 90 H 0.06 -0.06 -1.05 -0.55 8.29 6.69 1z8rA12 TYR 90 HA 0.00 0.17 0.94 -0.75 4.56 4.92 1z8rA12 TYR 90 HB2 -0.10 0.45 0.13 -0.04 3.06 3.51 1z8rA12 TYR 90 HB3 -0.06 -0.14 0.03 -0.04 2.98 2.77 1z8rA12 TYR 90 HD2 0.16 0.05 -0.08 -0.04 7.15 7.24 1z8rA12 TYR 90 HE2 0.08 -0.07 -0.02 -0.04 6.85 6.80 1z8rA12 PRO 91 HA -0.03 0.01 0.52 -0.51 4.44 4.43 1z8rA12 PRO 91 HB2 -0.07 0.06 -0.10 -0.04 2.28 2.13 1z8rA12 PRO 91 HB3 -0.07 -0.00 -0.01 -0.04 2.02 1.90 1z8rA12 PRO 91 HG2 -0.24 0.03 -0.04 -0.04 2.03 1.75 1z8rA12 PRO 91 HG3 -0.21 0.03 0.00 -0.04 2.03 1.81 1z8rA12 PRO 91 HD2 -0.71 0.12 0.18 -0.04 3.68 3.22 1z8rA12 PRO 91 HD3 -0.34 0.20 0.10 -0.04 3.65 3.57 1z8rA12 LYS 92 H -0.02 0.04 0.12 -0.55 8.42 8.00 1z8rA12 LYS 92 HA -0.04 0.35 0.35 -0.75 4.32 4.24 1z8rA12 LYS 92 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 1z8rA12 LYS 92 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1z8rA12 LYS 92 HG2 -0.02 -0.12 0.22 -0.04 1.46 1.50 1z8rA12 LYS 92 HG3 -0.02 0.01 0.13 -0.04 1.46 1.55 1z8rA12 LYS 92 HD2 -0.03 0.03 0.02 -0.04 1.69 1.68 1z8rA12 LYS 92 HD3 -0.04 -0.05 0.08 -0.04 1.68 1.63 1z8rA12 LYS 92 HE2 -0.02 0.02 0.08 -0.04 2.99 3.03 1z8rA12 LYS 92 HE3 -0.02 0.01 0.03 -0.04 2.99 2.98 1z8rA12 ARG 93 H -0.02 0.35 0.34 -0.55 8.46 8.57 1z8rA12 ARG 93 HA 0.02 0.11 0.91 -0.75 4.34 4.63 1z8rA12 ARG 93 HB2 -0.09 0.25 0.02 -0.04 1.90 2.03 1z8rA12 ARG 93 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 1z8rA12 ARG 93 HG2 -0.14 0.01 0.04 -0.04 1.67 1.53 1z8rA12 ARG 93 HG3 -0.05 -0.09 0.14 -0.04 1.67 1.62 1z8rA12 ARG 93 HD2 -0.17 0.09 -0.14 -0.04 3.22 2.96 1z8rA12 ARG 93 HD3 -0.11 -0.06 -0.03 -0.04 3.22 2.98 1z8rA12 TYR 94 H 0.12 0.16 0.16 -0.55 8.29 8.18 1z8rA12 TYR 94 HA -0.02 0.06 0.91 -0.75 4.56 4.77 1z8rA12 TYR 94 HB2 -0.07 -0.01 0.14 -0.04 3.06 3.07 1z8rA12 TYR 94 HB3 -0.03 0.01 -0.05 -0.04 2.98 2.87 1z8rA12 TYR 94 HD2 -0.02 -0.01 -0.14 -0.04 7.15 6.94 1z8rA12 TYR 94 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1z8rA12 GLN 95 H 0.03 0.38 0.23 -0.55 8.47 8.56 1z8rA12 GLN 95 HA 0.07 0.30 1.25 -0.75 4.36 5.22 1z8rA12 GLN 95 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 1z8rA12 GLN 95 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 1z8rA12 GLN 95 HG2 0.07 -0.04 -0.02 -0.04 2.40 2.37 1z8rA12 GLN 95 HG3 0.09 0.04 0.07 -0.04 2.39 2.55 1z8rA12 GLN 95 HE21 0.09 0.04 -0.00 -0.04 6.97 7.06 1z8rA12 GLN 95 HE22 0.12 0.01 -0.05 -0.04 7.69 7.72 1z8rA12 SER 96 H 0.10 0.28 -0.45 -0.55 8.46 7.84 1z8rA12 SER 96 HA 0.07 0.09 0.62 -0.75 4.49 4.51 1z8rA12 SER 96 HB2 0.12 -0.02 -0.05 -0.04 3.95 3.96 1z8rA12 SER 96 HB3 0.10 -0.03 -0.09 -0.04 3.93 3.87 1z8rA12 HIS 97 H -0.00 0.21 0.20 -0.55 8.41 8.27 1z8rA12 HIS 97 HA 0.04 0.05 0.38 -0.75 4.63 4.34 1z8rA12 HIS 97 HB2 0.08 -0.03 -0.39 -0.04 3.26 2.88 1z8rA12 HIS 97 HB3 0.05 -0.01 0.26 -0.04 3.20 3.45 1z8rA12 HIS 97 HD2 0.07 -0.05 -0.07 -0.04 6.97 6.88 1z8rA12 HIS 97 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 1z8rA12 VAL 98 H 0.02 0.56 0.16 -0.55 8.24 8.43 1z8rA12 VAL 98 HA 0.05 0.12 1.12 -0.75 4.13 4.66 1z8rA12 VAL 98 HB 0.03 0.04 -0.28 -0.04 2.12 1.87 1z8rA12 VAL 98 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1z8rA12 VAL 98 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 1z8rA12 LEU 99 H -0.03 0.87 0.43 -0.55 8.37 9.09 1z8rA12 LEU 99 HA -0.01 0.39 1.15 -0.75 4.35 5.13 1z8rA12 LEU 99 HB2 -0.27 -0.12 0.00 -0.04 1.64 1.21 1z8rA12 LEU 99 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 1z8rA12 LEU 99 HG 0.00 0.00 -0.24 -0.04 1.64 1.36 1z8rA12 LEU 99 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1z8rA12 LEU 99 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 1z8rA12 LEU 100 H 0.03 0.34 0.37 -0.55 8.37 8.56 1z8rA12 LEU 100 HA -0.17 0.58 1.10 -0.75 4.35 5.11 1z8rA12 LEU 100 HB2 -0.03 0.01 0.00 -0.04 1.64 1.58 1z8rA12 LEU 100 HB3 -0.03 -0.07 -0.09 -0.04 1.64 1.41 1z8rA12 LEU 100 HG -0.11 0.09 -0.25 -0.04 1.64 1.33 1z8rA12 LEU 100 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1z8rA12 LEU 100 HD23 -0.16 -0.01 -0.33 -0.04 0.89 0.35 1z8rA12 ALA 101 H -0.07 0.25 0.30 -0.55 8.40 8.33 1z8rA12 ALA 101 HA 0.07 0.13 0.81 -0.75 4.34 4.60 1z8rA12 ALA 101 HB3 0.21 0.03 -0.09 -0.04 1.41 1.52 1z8rA12 THR 102 H 0.04 0.23 0.20 -0.55 8.28 8.19 1z8rA12 THR 102 HA 0.02 0.19 1.10 -0.75 4.39 4.95 1z8rA12 THR 102 HB 0.01 -0.10 0.00 -0.04 4.32 4.20 1z8rA12 THR 102 HG23 0.04 0.00 0.15 -0.04 1.22 1.37 1z8rA12 GLY 103 H 0.07 0.27 0.14 -0.55 8.43 8.37 1z8rA12 GLY 103 HA2 0.18 0.11 0.38 -0.51 4.01 4.17 1z8rA12 GLY 103 HA3 0.17 -0.09 0.30 -0.51 4.01 3.87 1z8rA12 PHE 104 H 0.17 0.08 -0.14 -0.55 8.34 7.89 1z8rA12 PHE 104 HA 0.03 0.08 0.44 -0.75 4.62 4.41 1z8rA12 PHE 104 HB2 0.05 0.14 -0.26 -0.04 3.15 3.04 1z8rA12 PHE 104 HB3 0.06 -0.01 0.09 -0.04 3.06 3.16 1z8rA12 PHE 104 HD2 0.03 0.06 0.08 -0.04 7.28 7.41 1z8rA12 PHE 104 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1z8rA12 PHE 104 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1z8rA12 SER 105 H -0.09 0.11 0.03 -0.55 8.46 7.97 1z8rA12 SER 105 HA -0.10 0.05 0.39 -0.75 4.49 4.08 1z8rA12 SER 105 HB2 -0.16 0.24 0.20 -0.04 3.95 4.18 1z8rA12 SER 105 HB3 -0.11 0.00 0.09 -0.04 3.93 3.86 1z8rA12 GLU 106 H -0.03 0.22 0.10 -0.55 8.60 8.35 1z8rA12 GLU 106 HA -0.01 0.25 0.84 -0.75 4.29 4.62 1z8rA12 GLU 106 HB2 0.00 0.03 -0.18 -0.04 2.09 1.91 1z8rA12 GLU 106 HB3 -0.01 -0.10 -0.11 -0.04 1.99 1.73 1z8rA12 GLU 106 HG2 -0.02 0.02 -0.16 -0.04 2.34 2.14 1z8rA12 GLU 106 HG3 0.04 0.12 -0.97 -0.04 2.34 1.49 1z8rA12 PRO 107 HA -0.02 0.10 0.39 -0.51 4.44 4.40 1z8rA12 PRO 107 HB2 -0.01 -0.14 0.16 -0.04 2.28 2.25 1z8rA12 PRO 107 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1z8rA12 PRO 107 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1z8rA12 PRO 107 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1z8rA12 PRO 107 HD2 -0.01 -0.03 0.17 -0.04 3.68 3.77 1z8rA12 PRO 107 HD3 -0.01 0.24 0.18 -0.04 3.65 4.03 1z8rA12 GLY 108 H -0.01 -0.11 -0.01 -0.55 8.43 7.75 1z8rA12 GLY 108 HA2 -0.04 0.31 0.81 -0.51 4.01 4.58 1z8rA12 GLY 108 HA3 -0.03 0.02 0.30 -0.51 4.01 3.80 1z8rA12 ASP 109 H 0.00 -0.07 0.13 -0.55 8.40 7.92 1z8rA12 ASP 109 HA 0.05 -0.29 0.37 -0.75 4.63 4.01 1z8rA12 ASP 109 HB2 -0.00 0.26 -0.52 -0.04 2.71 2.41 1z8rA12 ASP 109 HB3 0.03 -0.05 0.09 -0.04 2.70 2.73 1z8rA12 ALA 110 H 0.10 -0.02 0.07 -0.55 8.40 8.00 1z8rA12 ALA 110 HA 0.08 -0.06 0.35 -0.75 4.34 3.96 1z8rA12 ALA 110 HB3 0.07 0.05 -0.16 -0.04 1.41 1.33 1z8rA12 GLY 111 H 0.11 0.09 0.09 -0.55 8.43 8.17 1z8rA12 GLY 111 HA2 0.08 0.18 0.36 -0.51 4.01 4.13 1z8rA12 GLY 111 HA3 0.10 0.02 0.25 -0.51 4.01 3.87 1z8rA12 GLY 112 H 0.04 0.04 0.14 -0.55 8.43 8.10 1z8rA12 GLY 112 HA2 -0.03 0.15 0.49 -0.51 4.01 4.11 1z8rA12 GLY 112 HA3 0.03 -0.01 0.39 -0.51 4.01 3.91 1z8rA12 ILE 113 H 0.00 0.20 0.21 -0.55 8.25 8.11 1z8rA12 ILE 113 HA -0.09 0.05 1.13 -0.75 4.18 4.52 1z8rA12 ILE 113 HB -0.03 0.26 0.13 -0.04 1.89 2.21 1z8rA12 ILE 113 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1z8rA12 ILE 113 HG13 -0.00 -0.11 0.11 -0.04 1.21 1.17 1z8rA12 ILE 113 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.55 1z8rA12 ILE 113 HD13 0.02 0.02 -0.35 -0.04 0.88 0.52 1z8rA12 LEU 114 H -0.14 0.45 0.05 -0.55 8.37 8.19 1z8rA12 LEU 114 HA -0.05 0.16 0.68 -0.75 4.35 4.39 1z8rA12 LEU 114 HB2 -0.45 -0.00 -0.17 -0.04 1.64 0.98 1z8rA12 LEU 114 HB3 -0.13 -0.09 -0.03 -0.04 1.64 1.36 1z8rA12 LEU 114 HG 0.04 -0.11 -0.39 -0.04 1.64 1.15 1z8rA12 LEU 114 HD13 0.34 0.03 -0.41 -0.04 0.93 0.85 1z8rA12 LEU 114 HD23 -0.45 0.02 -0.25 -0.04 0.89 0.16 1z8rA12 ARG 115 H 0.08 0.61 0.35 -0.55 8.46 8.94 1z8rA12 ARG 115 HA 0.05 -0.08 1.23 -0.75 4.34 4.78 1z8rA12 ARG 115 HB2 0.05 0.24 0.14 -0.04 1.90 2.29 1z8rA12 ARG 115 HB3 0.05 -0.06 -0.02 -0.04 1.80 1.73 1z8rA12 ARG 115 HG2 0.08 0.09 0.24 -0.04 1.67 2.04 1z8rA12 ARG 115 HG3 0.05 0.00 -0.06 -0.04 1.67 1.63 1z8rA12 ARG 115 HD2 0.11 0.02 0.01 -0.04 3.22 3.31 1z8rA12 ARG 115 HD3 0.15 -0.03 -0.02 -0.04 3.22 3.28 1z8rA12 CYS 116 H 0.08 0.57 0.24 -0.55 8.50 8.84 1z8rA12 CYS 116 HA 0.13 0.18 0.95 -0.75 4.58 5.09 1z8rA12 CYS 116 HB2 0.12 0.08 -0.08 -0.04 2.97 3.05 1z8rA12 CYS 116 HB3 0.17 -0.23 -0.02 -0.04 2.97 2.85 1z8rA12 GLU 117 H 0.13 0.19 0.17 -0.55 8.60 8.54 1z8rA12 GLU 117 HA -0.02 0.14 0.35 -0.75 4.29 4.01 1z8rA12 GLU 117 HB2 -0.02 0.02 0.12 -0.04 2.09 2.16 1z8rA12 GLU 117 HB3 -0.13 -0.05 0.07 -0.04 1.99 1.84 1z8rA12 GLU 117 HG2 -0.24 -0.02 -0.04 -0.04 2.34 2.01 1z8rA12 GLU 117 HG3 -0.13 0.06 0.14 -0.04 2.34 2.37 1z8rA12 HIS 118 H 0.28 -0.14 -0.56 -0.55 8.41 7.44 1z8rA12 HIS 118 HA 0.01 0.20 0.69 -0.75 4.63 4.78 1z8rA12 HIS 118 HB2 0.02 -0.12 -0.02 -0.04 3.26 3.11 1z8rA12 HIS 118 HB3 0.01 0.11 0.02 -0.04 3.20 3.29 1z8rA12 HIS 118 HD2 0.03 -0.11 0.01 -0.04 6.97 6.85 1z8rA12 HIS 118 HE1 0.01 -0.08 0.02 -0.04 7.75 7.67 1z8rA12 GLY 119 H 0.13 -0.06 -0.15 -0.55 8.43 7.80 1z8rA12 GLY 119 HA2 0.04 0.12 0.35 -0.51 4.01 4.01 1z8rA12 GLY 119 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1z8rA12 VAL 120 H 0.02 0.17 0.54 -0.55 8.24 8.43 1z8rA12 VAL 120 HA 0.03 0.14 1.14 -0.75 4.13 4.69 1z8rA12 VAL 120 HB -0.01 -0.07 -0.04 -0.04 2.12 1.97 1z8rA12 VAL 120 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 1z8rA12 VAL 120 HG23 0.01 -0.02 -0.38 -0.04 0.95 0.52 1z8rA12 ILE 121 H 0.02 0.68 0.42 -0.55 8.25 8.82 1z8rA12 ILE 121 HA 0.00 0.22 0.92 -0.75 4.18 4.57 1z8rA12 ILE 121 HB 0.04 -0.00 -0.10 -0.04 1.89 1.79 1z8rA12 ILE 121 HG12 0.04 0.06 -0.08 -0.04 1.49 1.47 1z8rA12 ILE 121 HG13 0.04 0.00 -0.10 -0.04 1.21 1.11 1z8rA12 ILE 121 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.57 1z8rA12 ILE 121 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.75 1z8rA12 GLY 122 H -0.03 0.48 0.31 -0.55 8.43 8.65 1z8rA12 GLY 122 HA2 -0.02 0.03 0.52 -0.51 4.01 4.03 1z8rA12 GLY 122 HA3 -0.01 0.18 0.40 -0.51 4.01 4.07 1z8rA12 LEU 123 H 0.01 0.88 0.35 -0.55 8.37 9.06 1z8rA12 LEU 123 HA -0.05 0.03 1.15 -0.75 4.35 4.73 1z8rA12 LEU 123 HB2 0.01 0.18 0.21 -0.04 1.64 2.00 1z8rA12 LEU 123 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1z8rA12 LEU 123 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1z8rA12 LEU 123 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 1z8rA12 LEU 123 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1z8rA12 VAL 124 H -0.03 0.66 0.48 -0.55 8.24 8.80 1z8rA12 VAL 124 HA 0.20 -0.08 0.53 -0.75 4.13 4.02 1z8rA12 VAL 124 HB -0.05 -0.22 0.14 -0.04 2.12 1.96 1z8rA12 VAL 124 HG13 0.03 -0.01 0.13 -0.04 0.97 1.07 1z8rA12 VAL 124 HG23 0.15 0.03 -0.25 -0.04 0.95 0.83 1z8rA12 THR 125 H 0.22 0.33 0.42 -0.55 8.28 8.70 1z8rA12 THR 125 HA -0.04 0.20 0.96 -0.75 4.39 4.76 1z8rA12 THR 125 HB 0.01 0.02 -0.18 -0.04 4.32 4.13 1z8rA12 THR 125 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.08 1z8rA12 MET 126 H -0.09 0.19 0.20 -0.55 8.47 8.22 1z8rA12 MET 126 HA -0.16 0.20 0.85 -0.75 4.52 4.65 1z8rA12 MET 126 HB2 -0.10 -0.10 0.00 -0.04 2.15 1.92 1z8rA12 MET 126 HB3 -0.11 0.06 0.00 -0.04 2.03 1.94 1z8rA12 MET 126 HG2 -0.38 -0.05 -0.55 -0.04 2.63 1.62 1z8rA12 MET 126 HG3 -0.09 -0.02 -0.11 -0.04 2.56 2.30 1z8rA12 MET 126 HE3 -0.06 -0.06 0.08 -0.04 2.10 2.02 1z8rA12 GLY 127 H -0.12 0.30 0.21 -0.55 8.43 8.26 1z8rA12 GLY 127 HA2 -0.16 -0.04 0.96 -0.51 4.01 4.26 1z8rA12 GLY 127 HA3 -0.14 0.18 0.48 -0.51 4.01 4.02 1z8rA12 GLY 128 H -0.10 0.08 0.12 -0.55 8.43 7.98 1z8rA12 GLY 128 HA2 -0.07 0.22 0.60 -0.51 4.01 4.26 1z8rA12 GLY 128 HA3 -0.06 -0.11 0.43 -0.51 4.01 3.76 1z8rA12 GLU 129 H -0.04 0.11 0.17 -0.55 8.60 8.30 1z8rA12 GLU 129 HA -0.04 0.24 0.53 -0.75 4.29 4.26 1z8rA12 GLU 129 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 1z8rA12 GLU 129 HB3 -0.04 0.06 0.14 -0.04 1.99 2.11 1z8rA12 GLU 129 HG2 -0.03 0.06 0.06 -0.04 2.34 2.39 1z8rA12 GLU 129 HG3 -0.04 -0.07 0.10 -0.04 2.34 2.29 1z8rA12 GLY 130 H -0.04 -0.17 -0.19 -0.55 8.43 7.48 1z8rA12 GLY 130 HA2 -0.03 0.18 0.51 -0.51 4.01 4.16 1z8rA12 GLY 130 HA3 -0.03 0.00 0.27 -0.51 4.01 3.75 1z8rA12 VAL 131 H -0.05 -0.03 -0.02 -0.55 8.24 7.59 1z8rA12 VAL 131 HA -0.03 0.34 1.04 -0.75 4.13 4.72 1z8rA12 VAL 131 HB -0.08 -0.05 -0.05 -0.04 2.12 1.90 1z8rA12 VAL 131 HG13 -0.04 -0.04 -0.26 -0.04 0.97 0.59 1z8rA12 VAL 131 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.71 1z8rA12 VAL 132 H -0.13 0.67 0.37 -0.55 8.24 8.59 1z8rA12 VAL 132 HA -0.33 0.18 0.95 -0.75 4.13 4.17 1z8rA12 VAL 132 HB -0.90 -0.01 -0.11 -0.04 2.12 1.06 1z8rA12 VAL 132 HG13 -0.17 0.02 -0.24 -0.04 0.97 0.54 1z8rA12 VAL 132 HG23 -0.41 -0.00 0.01 -0.04 0.95 0.51 1z8rA12 GLY 133 H -0.35 0.18 -0.18 -0.55 8.43 7.53 1z8rA12 GLY 133 HA2 -0.34 0.42 1.06 -0.51 4.01 4.65 1z8rA12 GLY 133 HA3 -0.21 0.27 0.47 -0.51 4.01 4.04 1z8rA12 PHE 134 H -0.29 0.83 0.37 -0.55 8.34 8.69 1z8rA12 PHE 134 HA -0.09 -0.04 1.11 -0.75 4.62 4.85 1z8rA12 PHE 134 HB2 -0.26 -0.02 -0.06 -0.04 3.15 2.77 1z8rA12 PHE 134 HB3 -0.12 0.07 -0.20 -0.04 3.06 2.77 1z8rA12 PHE 134 HD2 -0.32 -0.00 -0.21 -0.04 7.28 6.71 1z8rA12 PHE 134 HE2 0.07 0.01 -0.19 -0.04 7.38 7.23 1z8rA12 PHE 134 HZ -1.53 -0.02 -0.17 -0.04 7.32 5.55 1z8rA12 ALA 135 H 0.11 0.63 0.24 -0.55 8.40 8.83 1z8rA12 ALA 135 HA 0.07 0.22 0.87 -0.75 4.34 4.74 1z8rA12 ALA 135 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 1z8rA12 ASP 136 H 0.07 0.48 0.34 -0.55 8.40 8.74 1z8rA12 ASP 136 HA 0.00 0.03 0.49 -0.75 4.63 4.39 1z8rA12 ASP 136 HB2 0.01 -0.11 0.03 -0.04 2.71 2.61 1z8rA12 ASP 136 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1z8rA12 VAL 137 H -0.03 0.93 0.55 -0.55 8.24 9.14 1z8rA12 VAL 137 HA -0.10 0.15 0.56 -0.75 4.13 3.98 1z8rA12 VAL 137 HB -0.08 0.08 -0.07 -0.04 2.12 2.02 1z8rA12 VAL 137 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.68 1z8rA12 VAL 137 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1z8rA12 ARG 138 H -0.07 0.13 -0.45 -0.55 8.46 7.51 1z8rA12 ARG 138 HA -0.08 0.10 0.40 -0.75 4.34 4.01 1z8rA12 ARG 138 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.79 1z8rA12 ARG 138 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1z8rA12 ARG 138 HG2 -0.02 -0.01 0.08 -0.04 1.67 1.67 1z8rA12 ARG 138 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1z8rA12 ARG 138 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.17 1z8rA12 ARG 138 HD3 -0.01 0.12 0.08 -0.04 3.22 3.36 1z8rA12 ASP 139 H -0.22 0.19 -0.69 -0.55 8.40 7.13 1z8rA12 ASP 139 HA -0.28 0.16 0.64 -0.75 4.63 4.39 1z8rA12 ASP 139 HB2 -0.66 0.03 -0.03 -0.04 2.71 2.01 1z8rA12 ASP 139 HB3 -0.17 0.04 -0.06 -0.04 2.70 2.47 1z8rA12 LEU 140 H -0.21 0.30 -0.61 -0.55 8.37 7.30 1z8rA12 LEU 140 HA 0.07 0.01 0.30 -0.75 4.35 3.97 1z8rA12 LEU 140 HB2 -0.81 -0.01 0.06 -0.04 1.64 0.84 1z8rA12 LEU 140 HB3 -0.89 0.23 0.02 -0.04 1.64 0.95 1z8rA12 LEU 140 HG -1.63 -0.02 -0.24 -0.04 1.64 -0.29 1z8rA12 LEU 140 HD13 -0.33 0.06 -0.27 -0.04 0.93 0.34 1z8rA12 LEU 140 HD23 -0.73 0.00 -0.08 -0.04 0.89 0.04 1z8rA12 LEU 141 H -0.02 0.17 -0.00 -0.55 8.37 7.97 1z8rA12 LEU 141 HA -0.16 0.17 0.47 -0.75 4.35 4.07 1z8rA12 LEU 141 HB2 -0.03 0.02 0.09 -0.04 1.64 1.67 1z8rA12 LEU 141 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1z8rA12 LEU 141 HG -0.03 -0.03 -0.08 -0.04 1.64 1.46 1z8rA12 LEU 141 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1z8rA12 LEU 141 HD23 -0.07 0.04 -0.13 -0.04 0.89 0.70 1z8rA12 TRP 142 H 0.28 0.01 -0.35 -0.55 7.97 7.37 1z8rA12 TRP 142 HA -0.03 0.03 0.30 -0.75 4.62 4.18 1z8rA12 TRP 142 HB2 0.02 0.04 0.04 -0.04 3.23 3.29 1z8rA12 TRP 142 HB3 -0.06 -0.02 0.05 -0.04 3.23 3.15 1z8rA12 TRP 142 HD1 -0.23 -0.15 -0.07 -0.04 7.22 6.73 1z8rA12 TRP 142 HE1 -0.63 0.04 0.01 -0.04 10.20 9.57 1z8rA12 TRP 142 HE3 0.23 0.01 -0.01 -0.04 7.59 7.78 1z8rA12 TRP 142 HZ2 -0.15 -0.05 -0.07 -0.04 7.44 7.13 1z8rA12 TRP 142 HZ3 -0.10 0.02 -0.03 -0.04 7.13 6.98 1z8rA12 TRP 142 HH2 -0.18 -0.01 -0.15 -0.04 7.19 6.81 1z8rA12 LEU 143 H -0.01 0.33 0.52 -0.55 8.37 8.66 1z8rA12 LEU 143 HA 0.04 0.12 0.72 -0.75 4.35 4.48 1z8rA12 LEU 143 HB2 -0.13 -0.04 0.03 -0.04 1.64 1.46 1z8rA12 LEU 143 HB3 -0.12 0.06 0.01 -0.04 1.64 1.54 1z8rA12 LEU 143 HG -0.41 0.16 -0.33 -0.04 1.64 1.02 1z8rA12 LEU 143 HD13 -0.41 -0.02 -0.41 -0.04 0.93 0.05 1z8rA12 LEU 143 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 1z8rA12 GLU 144 H -0.05 0.27 0.24 -0.55 8.60 8.51 1z8rA12 GLU 144 HA -0.06 0.14 0.62 -0.75 4.29 4.24 1z8rA12 GLU 144 HB2 -0.05 -0.09 0.22 -0.04 2.09 2.12 1z8rA12 GLU 144 HB3 -0.08 0.02 -0.23 -0.04 1.99 1.66 1z8rA12 GLU 144 HG2 -0.05 -0.06 -0.01 -0.04 2.34 2.18 1z8rA12 GLU 144 HG3 -0.03 0.34 -0.07 -0.04 2.34 2.54 1z8rA12 ASP 145 H -0.02 0.09 0.16 -0.55 8.40 8.08 1z8rA12 ASP 145 HA -0.00 0.03 0.49 -0.75 4.63 4.39 1z8rA12 ASP 145 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1z8rA12 ASP 145 HB3 0.00 0.13 0.01 -0.04 2.70 2.80 1z8rA12 ASP 146 H 0.00 0.06 0.20 -0.55 8.40 8.12 1z8rA12 ASP 146 HA -0.00 0.20 0.64 -0.75 4.63 4.71 1z8rA12 ASP 146 HB2 0.01 -0.03 0.10 -0.04 2.71 2.74 1z8rA12 ASP 146 HB3 0.00 0.02 -0.03 -0.04 2.70 2.66 1z8rA12 ALA 147 H 0.01 0.10 0.22 -0.55 8.40 8.18 1z8rA12 ALA 147 HA 0.03 0.15 0.82 -0.75 4.34 4.59 1z8rA12 ALA 147 HB3 0.05 0.03 0.13 -0.04 1.41 1.59 1z8rA12 MET 148 H 0.03 0.16 0.15 -0.55 8.47 8.26 1z8rA12 MET 148 HA 0.02 0.12 0.44 -0.75 4.52 4.34 1z8rA12 MET 148 HB2 0.03 0.01 0.05 -0.04 2.15 2.21 1z8rA12 MET 148 HB3 0.02 -0.01 0.18 -0.04 2.03 2.18 1z8rA12 MET 148 HG2 0.01 -0.00 -0.06 -0.04 2.63 2.54 1z8rA12 MET 148 HG3 0.02 0.04 0.06 -0.04 2.56 2.64 1z8rA12 MET 148 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1z8rA12 GLU 149 H 0.03 0.25 0.18 -0.55 8.60 8.51 1z8rA12 GLU 149 HA 0.15 0.15 0.57 -0.75 4.29 4.40 1z8rA12 GLU 149 HB2 0.02 -0.14 0.09 -0.04 2.09 2.02 1z8rA12 GLU 149 HB3 -0.09 0.09 -0.12 -0.04 1.99 1.83 1z8rA12 GLU 149 HG2 -0.05 0.04 -0.10 -0.04 2.34 2.18 1z8rA12 GLU 149 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1z8rA12 GLN 150 H 0.09 0.10 0.04 -0.55 8.47 8.16 1z8rA12 GLN 150 HA 0.03 0.18 0.41 -0.75 4.36 4.22 1z8rA12 GLN 150 HB2 0.03 0.03 0.05 -0.04 2.15 2.21 1z8rA12 GLN 150 HB3 0.03 0.13 -0.09 -0.04 2.02 2.06 1z8rA12 GLN 150 HG2 0.05 -0.04 -0.26 -0.04 2.40 2.11 1z8rA12 GLN 150 HG3 0.05 -0.01 -0.00 -0.04 2.39 2.39 1z8rA12 GLN 150 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1z8rA12 GLN 150 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65