============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 7.909 -8.870 0.020 -99.200 -91.000 HIS 11 0.900 0.351 -6.227 3.684 -99.200 -91.000 TYR 12 0.840 1.853 -12.810 -0.230 -99.200 -91.000 TYR 13 0.840 -5.323 -8.383 1.645 -99.200 -91.000 TRP 20 1.040 -7.758 -7.926 -8.978 -99.200 -91.000 TRP6 20 1.020 -5.449 -7.567 -8.757 -99.200 -91.000 TYR 30 0.840 -9.932 5.162 3.301 -99.200 -91.000 TRP 34 1.040 -17.889 4.463 -2.764 -99.200 -91.000 TRP6 34 1.020 -16.728 4.927 -0.793 -99.200 -91.000 TRP 42 1.040 -7.646 2.043 -14.889 -99.200 -91.000 TRP6 42 1.020 -8.005 2.647 -12.667 -99.200 -91.000 TYR 46 0.840 -2.552 2.455 -14.298 -99.200 -91.000 TRP 48 1.040 -4.418 -3.756 -7.526 -99.200 -91.000 TRP6 48 1.020 -6.149 -4.108 -6.075 -99.200 -91.000 PHE 51 1.000 -4.534 6.236 3.116 -99.200 -91.000 TRP 95 1.040 5.142 -12.411 -7.609 -99.200 -91.000 TRP6 95 1.020 5.560 -12.725 -9.887 -99.200 -91.000 PHE 99 1.000 10.594 -5.417 -3.865 -99.200 -91.000 TYR 109 0.840 8.213 -10.924 -3.823 -99.200 -91.000 HIS 113 0.900 11.648 -4.670 4.843 -99.200 -91.000 TYR 118 0.840 5.558 7.204 -0.894 -99.200 -91.000 PHE 120 1.000 -0.290 10.592 -2.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw3A12 GLU 1 HA -0.74 -0.05 0.17 -0.75 4.29 2.91 1bw3A12 GLU 1 HB2 -0.10 -0.01 0.03 -0.04 2.09 1.97 1bw3A12 GLU 1 HB3 -0.14 -0.01 0.01 -0.04 1.99 1.80 1bw3A12 GLU 1 HG2 -0.37 0.02 0.03 -0.04 2.34 1.98 1bw3A12 GLU 1 HG3 -0.19 -0.00 0.06 -0.04 2.34 2.17 1bw3A12 GLN 2 H -0.05 0.24 0.09 -0.55 8.47 8.20 1bw3A12 GLN 2 HA 0.03 0.13 1.02 -0.75 4.36 4.78 1bw3A12 GLN 2 HB2 0.00 -0.00 0.00 -0.04 2.15 2.11 1bw3A12 GLN 2 HB3 -0.03 -0.01 0.16 -0.04 2.02 2.09 1bw3A12 GLN 2 HG2 -0.06 0.03 -0.31 -0.04 2.40 2.02 1bw3A12 GLN 2 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.27 1bw3A12 GLN 2 HE21 -0.05 -0.01 -0.12 -0.04 6.97 6.76 1bw3A12 GLN 2 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1bw3A12 ALA 3 H -0.28 0.76 0.37 -0.55 8.40 8.69 1bw3A12 ALA 3 HA -0.18 0.12 0.93 -0.75 4.34 4.45 1bw3A12 ALA 3 HB3 -0.75 0.01 0.05 -0.04 1.41 0.69 1bw3A12 ASN 4 H -0.13 0.22 0.19 -0.55 8.53 8.27 1bw3A12 ASN 4 HA -0.11 0.08 0.99 -0.75 4.76 4.97 1bw3A12 ASN 4 HB2 -0.05 0.05 0.02 -0.04 2.88 2.85 1bw3A12 ASN 4 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.77 1bw3A12 ASN 4 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.91 1bw3A12 ASN 4 HD22 -0.03 0.02 -0.13 -0.04 7.74 7.56 1bw3A12 ASP 5 H -0.03 0.12 0.12 -0.55 8.40 8.06 1bw3A12 ASP 5 HA -0.00 0.00 0.29 -0.75 4.63 4.17 1bw3A12 ASP 5 HB2 -0.01 -0.05 -0.08 -0.04 2.71 2.53 1bw3A12 ASP 5 HB3 -0.02 0.17 0.06 -0.04 2.70 2.88 1bw3A12 VAL 6 H 0.01 0.42 0.08 -0.55 8.24 8.20 1bw3A12 VAL 6 HA 0.03 0.19 0.90 -0.75 4.13 4.50 1bw3A12 VAL 6 HB 0.15 -0.01 -0.10 -0.04 2.12 2.13 1bw3A12 VAL 6 HG13 0.17 0.02 -0.09 -0.04 0.97 1.03 1bw3A12 VAL 6 HG23 -0.02 0.01 -0.32 -0.04 0.95 0.59 1bw3A12 ARG 7 H 0.03 0.15 0.09 -0.55 8.46 8.18 1bw3A12 ARG 7 HA 0.03 0.17 0.39 -0.75 4.34 4.18 1bw3A12 ARG 7 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.93 1bw3A12 ARG 7 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 1bw3A12 ARG 7 HG2 0.04 0.04 -0.08 -0.04 1.67 1.62 1bw3A12 ARG 7 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1bw3A12 ARG 7 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1bw3A12 ARG 7 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1bw3A12 ALA 8 H -0.02 0.75 0.19 -0.55 8.40 8.77 1bw3A12 ALA 8 HA -0.02 0.08 0.70 -0.75 4.34 4.35 1bw3A12 ALA 8 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.28 1bw3A12 THR 9 H -0.01 0.23 0.10 -0.55 8.28 8.05 1bw3A12 THR 9 HA 0.13 0.24 0.84 -0.75 4.39 4.85 1bw3A12 THR 9 HB -0.21 -0.02 -0.01 -0.04 4.32 4.03 1bw3A12 THR 9 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 1bw3A12 TYR 10 H -0.33 0.30 0.26 -0.55 8.29 7.96 1bw3A12 TYR 10 HA 0.07 0.05 1.00 -0.75 4.56 4.93 1bw3A12 TYR 10 HB2 0.27 -0.03 0.02 -0.04 3.06 3.28 1bw3A12 TYR 10 HB3 0.29 -0.07 -0.15 -0.04 2.98 3.01 1bw3A12 TYR 10 HD2 0.29 -0.02 -0.16 -0.04 7.15 7.22 1bw3A12 TYR 10 HE2 -0.02 -0.07 -0.06 -0.04 6.85 6.67 1bw3A12 HIS 11 H 0.03 0.26 0.25 -0.55 8.41 8.40 1bw3A12 HIS 11 HA -0.17 0.07 0.53 -0.75 4.63 4.30 1bw3A12 HIS 11 HB2 -0.08 -0.02 0.05 -0.04 3.26 3.18 1bw3A12 HIS 11 HB3 -0.06 0.22 -0.22 -0.04 3.20 3.11 1bw3A12 HIS 11 HD2 0.21 -0.03 -0.53 -0.04 6.97 6.57 1bw3A12 HIS 11 HE1 0.06 -0.05 -0.24 -0.04 7.75 7.48 1bw3A12 TYR 12 H -0.51 0.25 0.17 -0.55 8.29 7.65 1bw3A12 TYR 12 HA 0.05 0.09 0.80 -0.75 4.56 4.75 1bw3A12 TYR 12 HB2 -0.09 -0.05 0.07 -0.04 3.06 2.94 1bw3A12 TYR 12 HB3 0.01 0.13 -0.09 -0.04 2.98 2.99 1bw3A12 TYR 12 HD2 0.13 0.03 -0.21 -0.04 7.15 7.06 1bw3A12 TYR 12 HE2 0.19 0.02 -0.04 -0.04 6.85 6.98 1bw3A12 TYR 13 H -0.51 0.02 0.11 -0.55 8.29 7.37 1bw3A12 TYR 13 HA 0.13 0.24 0.90 -0.75 4.56 5.08 1bw3A12 TYR 13 HB2 0.07 0.05 -0.01 -0.04 3.06 3.13 1bw3A12 TYR 13 HB3 0.10 0.08 -0.08 -0.04 2.98 3.03 1bw3A12 TYR 13 HD2 0.16 0.07 -0.09 -0.04 7.15 7.24 1bw3A12 TYR 13 HE2 0.13 0.06 -0.02 -0.04 6.85 6.98 1bw3A12 ARG 14 H -1.40 0.03 0.08 -0.55 8.46 6.61 1bw3A12 ARG 14 HA -0.15 0.17 0.63 -0.75 4.34 4.23 1bw3A12 ARG 14 HB2 0.20 -0.03 0.12 -0.04 1.90 2.15 1bw3A12 ARG 14 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 1bw3A12 ARG 14 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 1bw3A12 ARG 14 HG3 0.11 0.08 -0.46 -0.04 1.67 1.36 1bw3A12 ARG 14 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 1bw3A12 ARG 14 HD3 0.06 0.05 -0.04 -0.04 3.22 3.25 1bw3A12 PRO 15 HA -0.42 0.11 0.64 -0.51 4.44 4.26 1bw3A12 PRO 15 HB2 -0.66 -0.12 0.11 -0.04 2.28 1.57 1bw3A12 PRO 15 HB3 -0.42 0.20 -0.29 -0.04 2.02 1.47 1bw3A12 PRO 15 HG2 -0.40 -0.07 0.03 -0.04 2.03 1.54 1bw3A12 PRO 15 HG3 -0.30 0.19 0.09 -0.04 2.03 1.97 1bw3A12 PRO 15 HD2 -0.25 0.20 -0.01 -0.04 3.68 3.58 1bw3A12 PRO 15 HD3 -0.31 0.11 -0.05 -0.04 3.65 3.35 1bw3A12 ALA 16 H -1.18 0.19 0.09 -0.55 8.40 6.96 1bw3A12 ALA 16 HA -1.24 0.05 0.26 -0.75 4.34 2.65 1bw3A12 ALA 16 HB3 -0.91 0.05 0.06 -0.04 1.41 0.58 1bw3A12 GLN 17 H -0.39 -0.06 -0.93 -0.55 8.47 6.54 1bw3A12 GLN 17 HA -0.18 0.08 0.32 -0.75 4.36 3.83 1bw3A12 GLN 17 HB2 -0.18 -0.00 0.02 -0.04 2.15 1.94 1bw3A12 GLN 17 HB3 -0.16 -0.08 -0.02 -0.04 2.02 1.71 1bw3A12 GLN 17 HG2 -0.09 0.02 -0.01 -0.04 2.40 2.27 1bw3A12 GLN 17 HG3 -0.08 0.05 -0.02 -0.04 2.39 2.31 1bw3A12 GLN 17 HE21 -0.06 -0.00 -0.19 -0.04 6.97 6.68 1bw3A12 GLN 17 HE22 -0.03 -0.00 -0.22 -0.04 7.69 7.40 1bw3A12 ASN 18 H -0.15 0.23 -0.30 -0.55 8.53 7.77 1bw3A12 ASN 18 HA -0.04 0.22 0.69 -0.75 4.76 4.88 1bw3A12 ASN 18 HB2 -0.02 -0.03 -0.02 -0.04 2.88 2.77 1bw3A12 ASN 18 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1bw3A12 ASN 18 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 1bw3A12 ASN 18 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1bw3A12 ASN 19 H -0.14 0.50 -0.94 -0.55 8.53 7.41 1bw3A12 ASN 19 HA -0.19 0.06 0.27 -0.75 4.76 4.14 1bw3A12 ASN 19 HB2 0.02 0.01 -0.16 -0.04 2.88 2.71 1bw3A12 ASN 19 HB3 0.10 0.11 -0.09 -0.04 2.79 2.86 1bw3A12 ASN 19 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1bw3A12 ASN 19 HD22 0.12 -0.05 0.01 -0.04 7.74 7.78 1bw3A12 TRP 20 H -0.28 0.22 -0.55 -0.55 7.97 6.82 1bw3A12 TRP 20 HA -0.15 -0.20 0.02 -0.75 4.62 3.54 1bw3A12 TRP 20 HB2 0.30 0.24 0.39 -0.04 3.23 4.12 1bw3A12 TRP 20 HB3 0.49 -0.09 0.02 -0.04 3.23 3.60 1bw3A12 TRP 20 HD1 0.15 0.36 -0.30 -0.04 7.22 7.38 1bw3A12 TRP 20 HE1 0.09 0.02 -0.11 -0.04 10.20 10.16 1bw3A12 TRP 20 HE3 -1.84 -0.04 -0.03 -0.04 7.59 5.64 1bw3A12 TRP 20 HZ2 0.02 0.06 0.02 -0.04 7.44 7.50 1bw3A12 TRP 20 HZ3 -1.35 -0.15 0.04 -0.04 7.13 5.63 1bw3A12 TRP 20 HH2 -0.19 0.03 0.06 -0.04 7.19 7.04 1bw3A12 ASP 21 H 0.05 0.43 0.20 -0.55 8.40 8.54 1bw3A12 ASP 21 HA 0.15 0.06 0.38 -0.75 4.63 4.47 1bw3A12 ASP 21 HB2 0.24 0.28 0.24 -0.04 2.71 3.43 1bw3A12 ASP 21 HB3 0.37 -0.10 0.03 -0.04 2.70 2.96 1bw3A12 LEU 22 H 0.42 0.02 -0.53 -0.55 8.37 7.73 1bw3A12 LEU 22 HA 0.18 -0.18 0.37 -0.75 4.35 3.96 1bw3A12 LEU 22 HB2 0.23 0.18 0.02 -0.04 1.64 2.03 1bw3A12 LEU 22 HB3 0.14 -0.08 0.12 -0.04 1.64 1.77 1bw3A12 LEU 22 HG 0.68 0.16 -0.02 -0.04 1.64 2.42 1bw3A12 LEU 22 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.79 1bw3A12 LEU 22 HD23 0.47 -0.06 -0.05 -0.04 0.89 1.20 1bw3A12 GLY 23 H 0.17 0.27 -0.61 -0.55 8.43 7.71 1bw3A12 GLY 23 HA2 0.06 0.10 0.62 -0.51 4.01 4.28 1bw3A12 GLY 23 HA3 0.09 0.03 0.26 -0.51 4.01 3.88 1bw3A12 ALA 24 H 0.09 0.83 0.05 -0.55 8.40 8.82 1bw3A12 ALA 24 HA 0.04 0.14 0.60 -0.75 4.34 4.37 1bw3A12 ALA 24 HB3 0.08 -0.01 0.13 -0.04 1.41 1.56 1bw3A12 PRO 25 HA -0.01 0.11 0.17 -0.51 4.44 4.20 1bw3A12 PRO 25 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1bw3A12 PRO 25 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1bw3A12 PRO 25 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1bw3A12 PRO 25 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1bw3A12 PRO 25 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 1bw3A12 PRO 25 HD3 0.02 0.50 0.38 -0.04 3.65 4.52 1bw3A12 ALA 26 H 0.02 0.09 -0.26 -0.55 8.40 7.69 1bw3A12 ALA 26 HA -0.00 0.08 0.35 -0.75 4.34 4.02 1bw3A12 ALA 26 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 1bw3A12 VAL 27 H 0.02 0.47 -0.57 -0.55 8.24 7.61 1bw3A12 VAL 27 HA -0.00 0.15 0.80 -0.75 4.13 4.33 1bw3A12 VAL 27 HB 0.08 -0.04 0.08 -0.04 2.12 2.20 1bw3A12 VAL 27 HG13 0.03 -0.04 -0.14 -0.04 0.97 0.78 1bw3A12 VAL 27 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.76 1bw3A12 SER 28 H 0.04 0.39 0.07 -0.55 8.46 8.41 1bw3A12 SER 28 HA 0.04 -0.00 0.28 -0.75 4.49 4.05 1bw3A12 SER 28 HB2 -0.10 -0.06 0.05 -0.04 3.95 3.79 1bw3A12 SER 28 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.81 1bw3A12 ALA 29 H 0.12 -0.02 -0.07 -0.55 8.40 7.88 1bw3A12 ALA 29 HA 0.09 0.10 0.36 -0.75 4.34 4.14 1bw3A12 ALA 29 HB3 0.22 -0.01 0.02 -0.04 1.41 1.59 1bw3A12 TYR 30 H 0.23 0.05 0.23 -0.55 8.29 8.25 1bw3A12 TYR 30 HA 0.12 0.07 0.43 -0.75 4.56 4.42 1bw3A12 TYR 30 HB2 0.19 -0.04 0.23 -0.04 3.06 3.39 1bw3A12 TYR 30 HB3 0.14 0.07 0.07 -0.04 2.98 3.21 1bw3A12 TYR 30 HD2 0.28 -0.04 -0.03 -0.04 7.15 7.31 1bw3A12 TYR 30 HE2 0.23 -0.04 -0.05 -0.04 6.85 6.96 1bw3A12 CYS 31 H 0.25 0.41 0.01 -0.55 8.50 8.62 1bw3A12 CYS 31 HA 0.46 0.16 0.78 -0.75 4.58 5.23 1bw3A12 CYS 31 HB2 0.10 -0.02 0.17 -0.04 2.97 3.18 1bw3A12 CYS 31 HB3 0.20 0.06 0.28 -0.04 2.97 3.47 1bw3A12 ALA 32 H 0.03 0.80 -0.39 -0.55 8.40 8.29 1bw3A12 ALA 32 HA 0.04 -0.02 0.48 -0.75 4.34 4.08 1bw3A12 ALA 32 HB3 0.02 0.08 0.11 -0.04 1.41 1.58 1bw3A12 THR 33 H -0.31 0.29 -0.05 -0.55 8.28 7.66 1bw3A12 THR 33 HA -0.32 0.07 0.30 -0.75 4.39 3.69 1bw3A12 THR 33 HB -1.83 0.04 -0.00 -0.04 4.32 2.49 1bw3A12 THR 33 HG23 -0.59 -0.00 0.03 -0.04 1.22 0.61 1bw3A12 TRP 34 H -0.13 -0.00 -1.05 -0.55 7.97 6.24 1bw3A12 TRP 34 HA 0.01 0.16 0.83 -0.75 4.62 4.86 1bw3A12 TRP 34 HB2 0.03 0.00 0.09 -0.04 3.23 3.31 1bw3A12 TRP 34 HB3 0.01 0.01 0.04 -0.04 3.23 3.24 1bw3A12 TRP 34 HD1 0.01 0.05 -0.00 -0.04 7.22 7.23 1bw3A12 TRP 34 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.11 1bw3A12 TRP 34 HE3 0.06 -0.02 0.09 -0.04 7.59 7.68 1bw3A12 TRP 34 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.38 1bw3A12 TRP 34 HZ3 0.11 0.06 0.08 -0.04 7.13 7.34 1bw3A12 TRP 34 HH2 0.02 -0.03 0.02 -0.04 7.19 7.16 1bw3A12 ASP 35 H 0.16 0.69 0.25 -0.55 8.40 8.95 1bw3A12 ASP 35 HA 0.08 0.05 0.60 -0.75 4.63 4.60 1bw3A12 ASP 35 HB2 0.05 0.08 0.16 -0.04 2.71 2.97 1bw3A12 ASP 35 HB3 0.09 -0.08 0.02 -0.04 2.70 2.69 1bw3A12 ALA 36 H 0.05 0.57 0.18 -0.55 8.40 8.65 1bw3A12 ALA 36 HA 0.08 -0.02 0.30 -0.75 4.34 3.94 1bw3A12 ALA 36 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.36 1bw3A12 SER 37 H 0.06 0.08 -1.00 -0.55 8.46 7.05 1bw3A12 SER 37 HA 0.05 -0.01 0.32 -0.75 4.49 4.09 1bw3A12 SER 37 HB2 0.04 -0.09 0.00 -0.04 3.95 3.87 1bw3A12 SER 37 HB3 0.07 0.03 0.01 -0.04 3.93 3.99 1bw3A12 LYS 38 H 0.04 0.46 -0.09 -0.55 8.42 8.28 1bw3A12 LYS 38 HA -0.00 -0.02 0.43 -0.75 4.32 3.96 1bw3A12 LYS 38 HB2 0.09 0.11 0.10 -0.04 1.87 2.13 1bw3A12 LYS 38 HB3 0.02 -0.09 0.00 -0.04 1.79 1.68 1bw3A12 LYS 38 HG2 -0.15 -0.05 0.08 -0.04 1.46 1.29 1bw3A12 LYS 38 HG3 -0.05 0.06 0.16 -0.04 1.46 1.59 1bw3A12 LYS 38 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 1bw3A12 LYS 38 HD3 -0.62 -0.08 0.00 -0.04 1.68 0.93 1bw3A12 LYS 38 HE2 -0.42 -0.02 0.03 -0.04 2.99 2.54 1bw3A12 LYS 38 HE3 -0.20 0.05 0.05 -0.04 2.99 2.85 1bw3A12 PRO 39 HA 0.07 0.13 0.32 -0.51 4.44 4.44 1bw3A12 PRO 39 HB2 0.07 -0.13 0.06 -0.04 2.28 2.24 1bw3A12 PRO 39 HB3 0.04 0.09 0.16 -0.04 2.02 2.28 1bw3A12 PRO 39 HG2 0.07 -0.11 0.09 -0.04 2.03 2.03 1bw3A12 PRO 39 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 1bw3A12 PRO 39 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1bw3A12 PRO 39 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 1bw3A12 LEU 40 H 0.10 0.16 0.17 -0.55 8.37 8.25 1bw3A12 LEU 40 HA 0.09 0.15 0.36 -0.75 4.35 4.20 1bw3A12 LEU 40 HB2 0.13 0.01 0.16 -0.04 1.64 1.91 1bw3A12 LEU 40 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.66 1bw3A12 LEU 40 HG 0.19 -0.03 0.03 -0.04 1.64 1.79 1bw3A12 LEU 40 HD13 0.21 0.07 0.05 -0.04 0.93 1.22 1bw3A12 LEU 40 HD23 0.41 -0.01 -0.04 -0.04 0.89 1.21 1bw3A12 SER 41 H 0.09 0.07 -0.28 -0.55 8.46 7.80 1bw3A12 SER 41 HA 0.07 0.06 0.30 -0.75 4.49 4.17 1bw3A12 SER 41 HB2 0.11 -0.05 0.03 -0.04 3.95 4.00 1bw3A12 SER 41 HB3 0.08 0.07 0.05 -0.04 3.93 4.08 1bw3A12 TRP 42 H 0.24 0.15 -0.17 -0.55 7.97 7.65 1bw3A12 TRP 42 HA -0.05 -0.00 0.35 -0.75 4.62 4.17 1bw3A12 TRP 42 HB2 -0.01 -0.03 0.08 -0.04 3.23 3.23 1bw3A12 TRP 42 HB3 -0.03 0.13 0.03 -0.04 3.23 3.32 1bw3A12 TRP 42 HD1 0.03 -0.01 -0.02 -0.04 7.22 7.18 1bw3A12 TRP 42 HE1 0.30 -0.03 -0.08 -0.04 10.20 10.35 1bw3A12 TRP 42 HE3 -0.08 0.09 -0.19 -0.04 7.59 7.37 1bw3A12 TRP 42 HZ2 -0.12 -0.05 -0.11 -0.04 7.44 7.12 1bw3A12 TRP 42 HZ3 -0.15 0.05 -0.09 -0.04 7.13 6.89 1bw3A12 TRP 42 HH2 -0.15 0.03 -0.10 -0.04 7.19 6.92 1bw3A12 ARG 43 H 0.20 0.34 -0.19 -0.55 8.46 8.25 1bw3A12 ARG 43 HA -0.37 -0.07 0.29 -0.75 4.34 3.44 1bw3A12 ARG 43 HB2 -0.06 0.05 0.09 -0.04 1.90 1.94 1bw3A12 ARG 43 HB3 -0.23 -0.09 -0.02 -0.04 1.80 1.42 1bw3A12 ARG 43 HG2 0.19 -0.14 -0.07 -0.04 1.67 1.61 1bw3A12 ARG 43 HG3 0.16 0.27 -0.17 -0.04 1.67 1.88 1bw3A12 ARG 43 HD2 0.01 -0.19 -0.13 -0.04 3.22 2.87 1bw3A12 ARG 43 HD3 0.09 0.22 -0.15 -0.04 3.22 3.34 1bw3A12 SER 44 H -0.13 0.71 -0.30 -0.55 8.46 8.20 1bw3A12 SER 44 HA -0.46 -0.00 0.70 -0.75 4.49 3.98 1bw3A12 SER 44 HB2 0.30 -0.06 -0.03 -0.04 3.95 4.11 1bw3A12 SER 44 HB3 0.34 -0.08 -0.02 -0.04 3.93 4.13 1bw3A12 LYS 45 H -0.11 0.65 0.18 -0.55 8.42 8.58 1bw3A12 LYS 45 HA -0.10 -0.05 0.39 -0.75 4.32 3.81 1bw3A12 LYS 45 HB2 -0.10 0.11 0.04 -0.04 1.87 1.88 1bw3A12 LYS 45 HB3 -0.36 -0.02 0.16 -0.04 1.79 1.53 1bw3A12 LYS 45 HG2 -0.37 0.01 -0.13 -0.04 1.46 0.93 1bw3A12 LYS 45 HG3 -0.14 -0.03 0.02 -0.04 1.46 1.28 1bw3A12 LYS 45 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.50 1bw3A12 LYS 45 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.46 1bw3A12 LYS 45 HE2 0.08 -0.05 -0.05 -0.04 2.99 2.92 1bw3A12 LYS 45 HE3 -0.40 0.02 -0.05 -0.04 2.99 2.52 1bw3A12 TYR 46 H -0.38 0.36 -0.17 -0.55 8.29 7.55 1bw3A12 TYR 46 HA -0.20 0.17 0.59 -0.75 4.56 4.37 1bw3A12 TYR 46 HB2 -0.83 0.15 0.02 -0.04 3.06 2.36 1bw3A12 TYR 46 HB3 -0.43 -0.30 0.06 -0.04 2.98 2.27 1bw3A12 TYR 46 HD2 -0.88 0.15 -0.00 -0.04 7.15 6.37 1bw3A12 TYR 46 HE2 0.13 -0.03 -0.10 -0.04 6.85 6.80 1bw3A12 GLY 47 H 0.13 0.21 0.26 -0.55 8.43 8.49 1bw3A12 GLY 47 HA2 0.13 0.19 0.55 -0.51 4.01 4.36 1bw3A12 GLY 47 HA3 0.07 0.02 0.28 -0.51 4.01 3.87 1bw3A12 TRP 48 H 0.00 0.22 -0.20 -0.55 7.97 7.44 1bw3A12 TRP 48 HA -0.10 0.10 0.42 -0.75 4.62 4.28 1bw3A12 TRP 48 HB2 0.05 -0.13 -0.05 -0.04 3.23 3.05 1bw3A12 TRP 48 HB3 0.05 -0.01 0.15 -0.04 3.23 3.37 1bw3A12 TRP 48 HD1 -0.24 0.06 -0.02 -0.04 7.22 6.98 1bw3A12 TRP 48 HE1 -1.77 0.33 0.18 -0.04 10.20 8.89 1bw3A12 TRP 48 HE3 0.11 0.00 -0.03 -0.04 7.59 7.63 1bw3A12 TRP 48 HZ2 -0.83 0.10 -0.06 -0.04 7.44 6.61 1bw3A12 TRP 48 HZ3 0.20 -0.05 -0.07 -0.04 7.13 7.17 1bw3A12 TRP 48 HH2 0.28 -0.02 -0.08 -0.04 7.19 7.34 1bw3A12 THR 49 H -0.07 0.46 0.21 -0.55 8.28 8.33 1bw3A12 THR 49 HA 0.04 0.12 0.77 -0.75 4.39 4.57 1bw3A12 THR 49 HB -0.13 0.10 -0.11 -0.04 4.32 4.14 1bw3A12 THR 49 HG23 -0.06 -0.02 -0.19 -0.04 1.22 0.91 1bw3A12 ALA 50 H 0.02 0.09 0.26 -0.55 8.40 8.23 1bw3A12 ALA 50 HA 0.13 0.08 0.85 -0.75 4.34 4.65 1bw3A12 ALA 50 HB3 0.13 -0.04 -0.28 -0.04 1.41 1.18 1bw3A12 PHE 51 H 0.36 0.67 0.38 -0.55 8.34 9.20 1bw3A12 PHE 51 HA -0.09 0.19 0.84 -0.75 4.62 4.81 1bw3A12 PHE 51 HB2 0.06 0.03 0.04 -0.04 3.15 3.24 1bw3A12 PHE 51 HB3 -0.05 0.02 -0.08 -0.04 3.06 2.90 1bw3A12 PHE 51 HD2 0.01 0.16 -0.03 -0.04 7.28 7.38 1bw3A12 PHE 51 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 1bw3A12 PHE 51 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.18 1bw3A12 CYS 52 H 0.06 0.13 0.08 -0.55 8.50 8.23 1bw3A12 CYS 52 HA -0.24 0.12 0.92 -0.75 4.58 4.62 1bw3A12 CYS 52 HB2 0.02 -0.03 0.04 -0.04 2.97 2.95 1bw3A12 CYS 52 HB3 -0.04 0.06 -0.03 -0.04 2.97 2.92 1bw3A12 GLY 53 H 0.10 0.00 -0.08 -0.55 8.43 7.90 1bw3A12 GLY 53 HA2 0.16 0.05 0.24 -0.51 4.01 3.95 1bw3A12 GLY 53 HA3 0.03 0.20 0.67 -0.51 4.01 4.40 1bw3A12 PRO 54 HA 0.04 0.07 0.25 -0.51 4.44 4.30 1bw3A12 PRO 54 HB2 0.08 -0.10 0.12 -0.04 2.28 2.33 1bw3A12 PRO 54 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1bw3A12 PRO 54 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1bw3A12 PRO 54 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 1bw3A12 PRO 54 HD2 0.05 -0.02 -0.14 -0.04 3.68 3.53 1bw3A12 PRO 54 HD3 0.02 0.24 -0.17 -0.04 3.65 3.70 1bw3A12 ALA 55 H 0.14 0.08 -0.10 -0.55 8.40 7.97 1bw3A12 ALA 55 HA 0.04 0.20 0.82 -0.75 4.34 4.65 1bw3A12 ALA 55 HB3 0.05 0.01 0.03 -0.04 1.41 1.47 1bw3A12 GLY 56 H 0.04 0.33 -0.12 -0.55 8.43 8.13 1bw3A12 GLY 56 HA2 -0.38 0.10 0.19 -0.51 4.01 3.41 1bw3A12 GLY 56 HA3 0.38 -0.09 0.40 -0.51 4.01 4.19 1bw3A12 PRO 57 HA 0.01 0.06 0.35 -0.51 4.44 4.35 1bw3A12 PRO 57 HB2 -0.08 -0.02 0.12 -0.04 2.28 2.26 1bw3A12 PRO 57 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1bw3A12 PRO 57 HG2 -0.15 0.01 0.13 -0.04 2.03 1.98 1bw3A12 PRO 57 HG3 -0.08 0.05 0.13 -0.04 2.03 2.09 1bw3A12 PRO 57 HD2 -0.36 0.17 0.13 -0.04 3.68 3.59 1bw3A12 PRO 57 HD3 -0.11 0.01 0.24 -0.04 3.65 3.75 1bw3A12 ARG 58 H 0.01 0.28 0.33 -0.55 8.46 8.52 1bw3A12 ARG 58 HA -0.09 0.03 0.66 -0.75 4.34 4.19 1bw3A12 ARG 58 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.77 1bw3A12 ARG 58 HB3 0.08 0.13 -0.34 -0.04 1.80 1.63 1bw3A12 ARG 58 HG2 -0.93 -0.01 -0.17 -0.04 1.67 0.52 1bw3A12 ARG 58 HG3 -0.45 0.05 -0.37 -0.04 1.67 0.85 1bw3A12 ARG 58 HD2 -0.16 0.00 -0.13 -0.04 3.22 2.90 1bw3A12 ARG 58 HD3 -0.28 -0.03 -0.13 -0.04 3.22 2.74 1bw3A12 GLY 59 H -0.14 0.03 -0.09 -0.55 8.43 7.68 1bw3A12 GLY 59 HA2 -0.18 0.24 0.70 -0.51 4.01 4.26 1bw3A12 GLY 59 HA3 -0.06 -0.05 0.34 -0.51 4.01 3.74 1bw3A12 GLN 60 H -0.04 0.13 0.14 -0.55 8.47 8.15 1bw3A12 GLN 60 HA -0.02 0.24 0.69 -0.75 4.36 4.52 1bw3A12 GLN 60 HB2 -0.07 -0.05 0.16 -0.04 2.15 2.14 1bw3A12 GLN 60 HB3 -0.15 0.07 0.04 -0.04 2.02 1.94 1bw3A12 GLN 60 HG2 0.09 0.08 -0.02 -0.04 2.40 2.52 1bw3A12 GLN 60 HG3 0.05 -0.04 0.01 -0.04 2.39 2.37 1bw3A12 GLN 60 HE21 -0.18 -0.03 0.01 -0.04 6.97 6.73 1bw3A12 GLN 60 HE22 -0.16 0.03 0.00 -0.04 7.69 7.52 1bw3A12 ALA 61 H -0.07 0.07 0.09 -0.55 8.40 7.94 1bw3A12 ALA 61 HA -0.07 0.09 0.29 -0.75 4.34 3.90 1bw3A12 ALA 61 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1bw3A12 ALA 62 H -0.09 0.01 -1.11 -0.55 8.40 6.66 1bw3A12 ALA 62 HA -0.02 0.15 0.71 -0.75 4.34 4.43 1bw3A12 ALA 62 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1bw3A12 CYS 63 H -0.05 0.68 -0.02 -0.55 8.50 8.56 1bw3A12 CYS 63 HA -0.00 0.20 0.64 -0.75 4.58 4.66 1bw3A12 CYS 63 HB2 -0.01 0.27 0.27 -0.04 2.97 3.46 1bw3A12 CYS 63 HB3 0.06 -0.03 0.20 -0.04 2.97 3.15 1bw3A12 GLY 64 H -0.02 0.09 -1.16 -0.55 8.43 6.80 1bw3A12 GLY 64 HA2 0.00 0.08 0.43 -0.51 4.01 4.01 1bw3A12 GLY 64 HA3 -0.03 0.01 0.29 -0.51 4.01 3.77 1bw3A12 LYS 65 H -0.02 0.27 0.13 -0.55 8.42 8.25 1bw3A12 LYS 65 HA -0.01 0.08 0.92 -0.75 4.32 4.55 1bw3A12 LYS 65 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1bw3A12 LYS 65 HB3 0.00 0.13 0.17 -0.04 1.79 2.05 1bw3A12 LYS 65 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1bw3A12 LYS 65 HG3 -0.00 0.00 -0.15 -0.04 1.46 1.27 1bw3A12 LYS 65 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 1bw3A12 LYS 65 HD3 0.10 0.02 -0.02 -0.04 1.68 1.73 1bw3A12 LYS 65 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1bw3A12 LYS 65 HE3 0.00 0.05 -0.03 -0.04 2.99 2.98 1bw3A12 CYS 66 H -0.05 0.56 0.45 -0.55 8.50 8.91 1bw3A12 CYS 66 HA -0.19 -0.00 1.04 -0.75 4.58 4.67 1bw3A12 CYS 66 HB2 -0.11 0.01 -0.27 -0.04 2.97 2.56 1bw3A12 CYS 66 HB3 -0.29 0.17 0.08 -0.04 2.97 2.89 1bw3A12 LEU 67 H -0.20 0.71 0.23 -0.55 8.37 8.57 1bw3A12 LEU 67 HA -0.14 0.15 0.92 -0.75 4.35 4.54 1bw3A12 LEU 67 HB2 -0.25 -0.05 -0.34 -0.04 1.64 0.96 1bw3A12 LEU 67 HB3 -0.15 -0.07 -0.16 -0.04 1.64 1.22 1bw3A12 LEU 67 HG -0.57 0.04 -0.10 -0.04 1.64 0.97 1bw3A12 LEU 67 HD13 -0.37 -0.01 -0.20 -0.04 0.93 0.31 1bw3A12 LEU 67 HD23 0.01 0.04 -0.15 -0.04 0.89 0.74 1bw3A12 ARG 68 H 0.01 0.81 0.29 -0.55 8.46 9.01 1bw3A12 ARG 68 HA 0.00 0.12 1.06 -0.75 4.34 4.77 1bw3A12 ARG 68 HB2 0.02 -0.02 -0.06 -0.04 1.90 1.79 1bw3A12 ARG 68 HB3 0.04 0.08 0.09 -0.04 1.80 1.97 1bw3A12 ARG 68 HG2 0.03 -0.03 -0.40 -0.04 1.67 1.24 1bw3A12 ARG 68 HG3 0.03 0.01 -0.11 -0.04 1.67 1.56 1bw3A12 ARG 68 HD2 0.03 0.01 -0.08 -0.04 3.22 3.13 1bw3A12 ARG 68 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.11 1bw3A12 VAL 69 H 0.02 0.79 0.40 -0.55 8.24 8.90 1bw3A12 VAL 69 HA 0.07 0.25 1.06 -0.75 4.13 4.75 1bw3A12 VAL 69 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1bw3A12 VAL 69 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 1bw3A12 VAL 69 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1bw3A12 THR 70 H 0.05 0.55 0.36 -0.55 8.28 8.69 1bw3A12 THR 70 HA 0.03 0.16 1.03 -0.75 4.39 4.86 1bw3A12 THR 70 HB 0.02 -0.01 0.03 -0.04 4.32 4.33 1bw3A12 THR 70 HG23 0.02 0.02 -0.18 -0.04 1.22 1.03 1bw3A12 ASN 71 H 0.03 0.85 0.27 -0.55 8.53 9.13 1bw3A12 ASN 71 HA 0.03 0.15 0.87 -0.75 4.76 5.05 1bw3A12 ASN 71 HB2 0.04 -0.00 0.01 -0.04 2.88 2.89 1bw3A12 ASN 71 HB3 0.03 -0.04 0.31 -0.04 2.79 3.05 1bw3A12 ASN 71 HD21 0.04 -0.15 0.20 -0.04 7.03 7.08 1bw3A12 ASN 71 HD22 0.05 0.02 0.03 -0.04 7.74 7.81 1bw3A12 PRO 72 HA 0.01 0.07 0.16 -0.51 4.44 4.17 1bw3A12 PRO 72 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 1bw3A12 PRO 72 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1bw3A12 PRO 72 HG2 0.02 0.13 0.07 -0.04 2.03 2.20 1bw3A12 PRO 72 HG3 0.01 -0.01 0.02 -0.04 2.03 2.01 1bw3A12 PRO 72 HD2 0.02 0.18 0.39 -0.04 3.68 4.23 1bw3A12 PRO 72 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 1bw3A12 ALA 73 H 0.03 0.05 -0.32 -0.55 8.40 7.62 1bw3A12 ALA 73 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1bw3A12 ALA 73 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 1bw3A12 THR 74 H 0.03 0.31 0.13 -0.55 8.28 8.20 1bw3A12 THR 74 HA 0.02 0.22 0.87 -0.75 4.39 4.74 1bw3A12 THR 74 HB 0.02 0.02 0.05 -0.04 4.32 4.36 1bw3A12 THR 74 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1bw3A12 GLY 75 H 0.02 0.48 0.14 -0.55 8.43 8.53 1bw3A12 GLY 75 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 1bw3A12 GLY 75 HA3 0.01 0.17 0.63 -0.51 4.01 4.31 1bw3A12 ALA 76 H 0.02 -0.05 -0.15 -0.55 8.40 7.67 1bw3A12 ALA 76 HA 0.01 0.15 0.52 -0.75 4.34 4.27 1bw3A12 ALA 76 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1bw3A12 GLN 77 H 0.02 0.26 0.26 -0.55 8.47 8.46 1bw3A12 GLN 77 HA 0.03 0.09 0.74 -0.75 4.36 4.46 1bw3A12 GLN 77 HB2 0.03 0.08 0.06 -0.04 2.15 2.27 1bw3A12 GLN 77 HB3 0.02 -0.01 -0.10 -0.04 2.02 1.90 1bw3A12 GLN 77 HG2 0.02 0.04 -0.05 -0.04 2.40 2.37 1bw3A12 GLN 77 HG3 0.02 -0.01 -0.10 -0.04 2.39 2.26 1bw3A12 GLN 77 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1bw3A12 GLN 77 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1bw3A12 ILE 78 H 0.03 0.82 0.43 -0.55 8.25 8.98 1bw3A12 ILE 78 HA 0.03 0.13 0.68 -0.75 4.18 4.26 1bw3A12 ILE 78 HB 0.02 -0.02 -0.33 -0.04 1.89 1.52 1bw3A12 ILE 78 HG12 0.02 0.01 0.01 -0.04 1.49 1.48 1bw3A12 ILE 78 HG13 0.03 -0.08 0.21 -0.04 1.21 1.32 1bw3A12 ILE 78 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 1bw3A12 ILE 78 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 1bw3A12 THR 79 H 0.08 0.19 0.21 -0.55 8.28 8.20 1bw3A12 THR 79 HA 0.00 0.20 1.11 -0.75 4.39 4.96 1bw3A12 THR 79 HB 0.17 -0.01 0.08 -0.04 4.32 4.52 1bw3A12 THR 79 HG23 -0.14 0.03 -0.14 -0.04 1.22 0.94 1bw3A12 ALA 80 H -0.10 0.90 0.39 -0.55 8.40 9.04 1bw3A12 ALA 80 HA -0.08 -0.17 0.86 -0.75 4.34 4.20 1bw3A12 ALA 80 HB3 -0.05 0.02 -0.24 -0.04 1.41 1.10 1bw3A12 ARG 81 H -0.27 -0.02 0.06 -0.55 8.46 7.68 1bw3A12 ARG 81 HA -0.34 0.20 0.72 -0.75 4.34 4.16 1bw3A12 ARG 81 HB2 -0.82 0.04 -0.02 -0.04 1.90 1.06 1bw3A12 ARG 81 HB3 -0.60 -0.15 0.10 -0.04 1.80 1.12 1bw3A12 ARG 81 HG2 -0.30 0.05 -0.47 -0.04 1.67 0.91 1bw3A12 ARG 81 HG3 -0.11 0.07 -0.07 -0.04 1.67 1.52 1bw3A12 ARG 81 HD2 -0.20 0.05 -0.12 -0.04 3.22 2.91 1bw3A12 ARG 81 HD3 -0.72 0.02 -0.10 -0.04 3.22 2.38 1bw3A12 ILE 82 H -0.15 0.61 0.28 -0.55 8.25 8.44 1bw3A12 ILE 82 HA -0.13 0.18 0.61 -0.75 4.18 4.09 1bw3A12 ILE 82 HB -0.13 0.12 0.20 -0.04 1.89 2.04 1bw3A12 ILE 82 HG12 -0.33 -0.03 -0.30 -0.04 1.49 0.79 1bw3A12 ILE 82 HG13 -0.23 -0.13 -0.43 -0.04 1.21 0.38 1bw3A12 ILE 82 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.54 1bw3A12 ILE 82 HD13 -0.44 -0.00 -0.14 -0.04 0.88 0.25 1bw3A12 VAL 83 H -0.03 0.71 0.34 -0.55 8.24 8.71 1bw3A12 VAL 83 HA 0.01 0.17 0.90 -0.75 4.13 4.45 1bw3A12 VAL 83 HB -0.29 0.03 -0.32 -0.04 2.12 1.50 1bw3A12 VAL 83 HG13 -0.13 0.04 -0.05 -0.04 0.97 0.78 1bw3A12 VAL 83 HG23 -0.13 -0.02 -0.14 -0.04 0.95 0.63 1bw3A12 ASP 84 H 0.16 0.21 0.18 -0.55 8.40 8.41 1bw3A12 ASP 84 HA 0.30 0.08 0.92 -0.75 4.63 5.18 1bw3A12 ASP 84 HB2 0.31 -0.05 -0.05 -0.04 2.71 2.88 1bw3A12 ASP 84 HB3 0.28 0.14 0.03 -0.04 2.70 3.12 1bw3A12 GLN 85 H 0.20 0.15 0.23 -0.55 8.47 8.50 1bw3A12 GLN 85 HA -0.09 0.23 0.97 -0.75 4.36 4.72 1bw3A12 GLN 85 HB2 0.23 -0.01 -0.01 -0.04 2.15 2.32 1bw3A12 GLN 85 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 1bw3A12 GLN 85 HG2 -0.28 -0.01 0.00 -0.04 2.40 2.08 1bw3A12 GLN 85 HG3 -0.98 0.07 0.00 -0.04 2.39 1.44 1bw3A12 GLN 85 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 1bw3A12 GLN 85 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.72 1bw3A12 CYS 86 H -0.16 0.85 0.19 -0.55 8.50 8.82 1bw3A12 CYS 86 HA 0.09 0.27 0.44 -0.75 4.58 4.63 1bw3A12 CYS 86 HB2 0.02 -0.27 0.01 -0.04 2.97 2.69 1bw3A12 CYS 86 HB3 -0.04 0.08 -0.21 -0.04 2.97 2.76 1bw3A12 ALA 87 H 0.01 0.48 -0.70 -0.55 8.40 7.63 1bw3A12 ALA 87 HA -0.05 0.04 0.28 -0.75 4.34 3.86 1bw3A12 ALA 87 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1bw3A12 ASN 88 H -0.10 0.05 -0.36 -0.55 8.53 7.56 1bw3A12 ASN 88 HA -0.09 0.19 0.78 -0.75 4.76 4.89 1bw3A12 ASN 88 HB2 -0.18 0.03 0.13 -0.04 2.88 2.82 1bw3A12 ASN 88 HB3 -0.15 0.01 -0.07 -0.04 2.79 2.54 1bw3A12 ASN 88 HD21 -0.23 0.02 -0.07 -0.04 7.03 6.71 1bw3A12 ASN 88 HD22 -0.46 -0.03 -0.11 -0.04 7.74 7.10 1bw3A12 GLY 89 H -0.01 0.72 -0.11 -0.55 8.43 8.48 1bw3A12 GLY 89 HA2 0.01 -0.03 0.31 -0.51 4.01 3.80 1bw3A12 GLY 89 HA3 -0.01 0.11 0.48 -0.51 4.01 4.07 1bw3A12 GLY 90 H 0.12 0.07 -0.05 -0.55 8.43 8.02 1bw3A12 GLY 90 HA2 0.06 0.19 0.49 -0.51 4.01 4.24 1bw3A12 GLY 90 HA3 -0.12 0.08 0.27 -0.51 4.01 3.73 1bw3A12 LEU 91 H 0.04 0.27 0.18 -0.55 8.37 8.31 1bw3A12 LEU 91 HA 0.03 0.03 0.54 -0.75 4.35 4.19 1bw3A12 LEU 91 HB2 0.03 -0.06 0.21 -0.04 1.64 1.78 1bw3A12 LEU 91 HB3 0.01 0.02 0.07 -0.04 1.64 1.69 1bw3A12 LEU 91 HG -0.05 -0.02 0.01 -0.04 1.64 1.54 1bw3A12 LEU 91 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.88 1bw3A12 LEU 91 HD23 -0.17 0.03 0.01 -0.04 0.89 0.71 1bw3A12 ASP 92 H 0.08 -0.01 0.16 -0.55 8.40 8.09 1bw3A12 ASP 92 HA 0.23 0.34 0.92 -0.75 4.63 5.36 1bw3A12 ASP 92 HB2 0.11 -0.28 0.06 -0.04 2.71 2.56 1bw3A12 ASP 92 HB3 0.16 0.44 0.14 -0.04 2.70 3.40 1bw3A12 LEU 93 H 0.06 0.09 0.16 -0.55 8.37 8.13 1bw3A12 LEU 93 HA 0.01 0.45 1.06 -0.75 4.35 5.11 1bw3A12 LEU 93 HB2 -0.28 -0.15 0.08 -0.04 1.64 1.25 1bw3A12 LEU 93 HB3 0.19 0.15 -0.07 -0.04 1.64 1.86 1bw3A12 LEU 93 HG -0.00 -0.04 -0.05 -0.04 1.64 1.50 1bw3A12 LEU 93 HD13 0.57 0.04 -0.10 -0.04 0.93 1.40 1bw3A12 LEU 93 HD23 -1.00 -0.03 0.02 -0.04 0.89 -0.16 1bw3A12 ASP 94 H -0.09 0.00 0.06 -0.55 8.40 7.83 1bw3A12 ASP 94 HA -0.24 0.16 0.72 -0.75 4.63 4.52 1bw3A12 ASP 94 HB2 -0.25 0.00 0.13 -0.04 2.71 2.55 1bw3A12 ASP 94 HB3 -0.03 0.05 0.08 -0.04 2.70 2.77 1bw3A12 TRP 95 H 0.04 0.16 0.05 -0.55 7.97 7.67 1bw3A12 TRP 95 HA -0.17 0.18 0.46 -0.75 4.62 4.34 1bw3A12 TRP 95 HB2 -0.24 0.03 0.07 -0.04 3.23 3.05 1bw3A12 TRP 95 HB3 -0.19 -0.01 0.14 -0.04 3.23 3.14 1bw3A12 TRP 95 HD1 -0.41 0.03 -0.10 -0.04 7.22 6.70 1bw3A12 TRP 95 HE1 -0.75 0.02 -0.08 -0.04 10.20 9.35 1bw3A12 TRP 95 HE3 -0.15 -0.04 0.01 -0.04 7.59 7.37 1bw3A12 TRP 95 HZ2 -0.23 0.01 -0.03 -0.04 7.44 7.15 1bw3A12 TRP 95 HZ3 -0.11 0.02 -0.02 -0.04 7.13 6.98 1bw3A12 TRP 95 HH2 -0.12 0.03 -0.02 -0.04 7.19 7.03 1bw3A12 ASP 96 H 0.06 0.70 -0.18 -0.55 8.40 8.43 1bw3A12 ASP 96 HA 0.02 -0.01 0.19 -0.75 4.63 4.07 1bw3A12 ASP 96 HB2 -0.47 0.12 -0.24 -0.04 2.71 2.07 1bw3A12 ASP 96 HB3 -0.00 -0.24 0.17 -0.04 2.70 2.59 1bw3A12 THR 97 H -0.09 -0.01 -0.48 -0.55 8.28 7.15 1bw3A12 THR 97 HA -0.31 0.14 0.23 -0.75 4.39 3.70 1bw3A12 THR 97 HB -0.02 0.13 -0.01 -0.04 4.32 4.38 1bw3A12 THR 97 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.21 1bw3A12 VAL 98 H -0.03 -0.13 -0.76 -0.55 8.24 6.77 1bw3A12 VAL 98 HA -0.02 0.18 0.66 -0.75 4.13 4.19 1bw3A12 VAL 98 HB 0.05 -0.10 0.04 -0.04 2.12 2.07 1bw3A12 VAL 98 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1bw3A12 VAL 98 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 1bw3A12 PHE 99 H 0.12 0.02 -0.03 -0.55 8.34 7.89 1bw3A12 PHE 99 HA -0.01 0.03 0.28 -0.75 4.62 4.17 1bw3A12 PHE 99 HB2 0.06 0.00 0.06 -0.04 3.15 3.22 1bw3A12 PHE 99 HB3 -0.03 0.02 0.04 -0.04 3.06 3.06 1bw3A12 PHE 99 HD2 0.11 0.01 -0.06 -0.04 7.28 7.30 1bw3A12 PHE 99 HE2 0.21 0.05 -0.15 -0.04 7.38 7.45 1bw3A12 PHE 99 HZ 0.12 0.02 -0.32 -0.04 7.32 7.10 1bw3A12 THR 100 H -0.29 0.50 -0.18 -0.55 8.28 7.76 1bw3A12 THR 100 HA -0.34 -0.08 0.34 -0.75 4.39 3.56 1bw3A12 THR 100 HB -0.63 -0.06 0.03 -0.04 4.32 3.62 1bw3A12 THR 100 HG23 -1.31 0.00 -0.11 -0.04 1.22 -0.25 1bw3A12 LYS 101 H -0.09 0.39 -0.83 -0.55 8.42 7.34 1bw3A12 LYS 101 HA -0.10 0.18 0.82 -0.75 4.32 4.47 1bw3A12 LYS 101 HB2 -0.05 0.05 0.20 -0.04 1.87 2.03 1bw3A12 LYS 101 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.66 1bw3A12 LYS 101 HG2 -0.20 -0.04 -0.18 -0.04 1.46 0.99 1bw3A12 LYS 101 HG3 -0.10 0.09 0.12 -0.04 1.46 1.53 1bw3A12 LYS 101 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 1bw3A12 LYS 101 HD3 -0.19 0.02 -0.22 -0.04 1.68 1.25 1bw3A12 LYS 101 HE2 -0.16 -0.06 -0.04 -0.04 2.99 2.69 1bw3A12 LYS 101 HE3 -0.33 -0.02 -0.07 -0.04 2.99 2.54 1bw3A12 ILE 102 H 0.01 0.37 0.06 -0.55 8.25 8.15 1bw3A12 ILE 102 HA 0.02 0.03 0.24 -0.75 4.18 3.72 1bw3A12 ILE 102 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 1bw3A12 ILE 102 HG12 0.12 0.13 -0.02 -0.04 1.49 1.68 1bw3A12 ILE 102 HG13 0.13 -0.02 -0.28 -0.04 1.21 0.99 1bw3A12 ILE 102 HG23 0.03 0.04 -0.11 -0.04 0.93 0.84 1bw3A12 ILE 102 HD13 0.06 -0.02 -0.19 -0.04 0.88 0.70 1bw3A12 ASP 103 H 0.02 0.28 -1.19 -0.55 8.40 6.96 1bw3A12 ASP 103 HA 0.06 0.15 0.60 -0.75 4.63 4.69 1bw3A12 ASP 103 HB2 -0.01 0.16 -0.03 -0.04 2.71 2.79 1bw3A12 ASP 103 HB3 0.02 -0.21 0.07 -0.04 2.70 2.54 1bw3A12 THR 104 H 0.02 0.25 -0.27 -0.55 8.28 7.74 1bw3A12 THR 104 HA 0.00 0.09 0.30 -0.75 4.39 4.02 1bw3A12 THR 104 HB 0.01 0.04 0.19 -0.04 4.32 4.51 1bw3A12 THR 104 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1bw3A12 ASN 105 H 0.02 0.27 -0.68 -0.55 8.53 7.59 1bw3A12 ASN 105 HA 0.01 0.11 0.49 -0.75 4.76 4.62 1bw3A12 ASN 105 HB2 0.02 0.01 0.13 -0.04 2.88 2.99 1bw3A12 ASN 105 HB3 0.01 0.11 -0.18 -0.04 2.79 2.70 1bw3A12 ASN 105 HD21 0.03 -0.04 -0.15 -0.04 7.03 6.83 1bw3A12 ASN 105 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 1bw3A12 GLY 106 H 0.01 0.41 0.24 -0.55 8.43 8.55 1bw3A12 GLY 106 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 1bw3A12 GLY 106 HA3 0.03 -0.08 0.30 -0.51 4.01 3.75 1bw3A12 ILE 107 H -0.01 0.22 0.18 -0.55 8.25 8.08 1bw3A12 ILE 107 HA -0.10 0.01 0.36 -0.75 4.18 3.70 1bw3A12 ILE 107 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1bw3A12 ILE 107 HG12 -0.03 0.05 0.07 -0.04 1.49 1.53 1bw3A12 ILE 107 HG13 -0.10 0.09 0.10 -0.04 1.21 1.26 1bw3A12 ILE 107 HG23 -0.05 -0.00 0.03 -0.04 0.93 0.87 1bw3A12 ILE 107 HD13 -0.02 0.03 0.12 -0.04 0.88 0.97 1bw3A12 GLY 108 H -0.01 0.12 -0.04 -0.55 8.43 7.95 1bw3A12 GLY 108 HA2 0.08 0.16 0.43 -0.51 4.01 4.17 1bw3A12 GLY 108 HA3 0.24 0.01 0.29 -0.51 4.01 4.04 1bw3A12 TYR 109 H -0.41 -0.03 -1.04 -0.55 8.29 6.26 1bw3A12 TYR 109 HA -0.59 0.01 0.22 -0.75 4.56 3.45 1bw3A12 TYR 109 HB2 -0.68 -0.08 -0.09 -0.04 3.06 2.17 1bw3A12 TYR 109 HB3 -0.25 0.11 -0.11 -0.04 2.98 2.69 1bw3A12 TYR 109 HD2 -0.41 -0.02 -0.11 -0.04 7.15 6.58 1bw3A12 TYR 109 HE2 -0.19 -0.03 -0.07 -0.04 6.85 6.52 1bw3A12 GLN 110 H -0.01 0.25 -0.75 -0.55 8.47 7.41 1bw3A12 GLN 110 HA 0.01 0.14 0.68 -0.75 4.36 4.43 1bw3A12 GLN 110 HB2 0.03 0.02 -0.05 -0.04 2.15 2.10 1bw3A12 GLN 110 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1bw3A12 GLN 110 HG2 0.07 -0.02 -0.10 -0.04 2.40 2.30 1bw3A12 GLN 110 HG3 0.04 0.16 -0.03 -0.04 2.39 2.52 1bw3A12 GLN 110 HE21 0.02 0.04 -0.07 -0.04 6.97 6.92 1bw3A12 GLN 110 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 1bw3A12 GLN 111 H 0.07 0.62 0.03 -0.55 8.47 8.64 1bw3A12 GLN 111 HA 0.01 0.16 0.79 -0.75 4.36 4.57 1bw3A12 GLN 111 HB2 0.09 0.07 0.21 -0.04 2.15 2.48 1bw3A12 GLN 111 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1bw3A12 GLN 111 HG2 0.03 -0.01 -0.14 -0.04 2.40 2.24 1bw3A12 GLN 111 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 1bw3A12 GLN 111 HE21 0.01 0.03 -0.05 -0.04 6.97 6.93 1bw3A12 GLN 111 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1bw3A12 GLY 112 H 0.15 0.15 -0.01 -0.55 8.43 8.18 1bw3A12 GLY 112 HA2 -0.11 0.06 0.33 -0.51 4.01 3.78 1bw3A12 GLY 112 HA3 -0.47 0.16 0.59 -0.51 4.01 3.79 1bw3A12 HIS 113 H -0.22 0.15 -0.09 -0.55 8.41 7.71 1bw3A12 HIS 113 HA 0.04 0.23 0.50 -0.75 4.63 4.64 1bw3A12 HIS 113 HB2 -0.01 -0.06 -0.23 -0.04 3.26 2.92 1bw3A12 HIS 113 HB3 -0.03 0.00 -0.42 -0.04 3.20 2.71 1bw3A12 HIS 113 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1bw3A12 HIS 113 HE1 -0.07 0.05 -0.05 -0.04 7.75 7.64 1bw3A12 LEU 114 H -0.20 0.24 0.10 -0.55 8.37 7.96 1bw3A12 LEU 114 HA 0.07 0.09 0.51 -0.75 4.35 4.27 1bw3A12 LEU 114 HB2 0.25 -0.05 0.04 -0.04 1.64 1.83 1bw3A12 LEU 114 HB3 -0.26 0.01 0.00 -0.04 1.64 1.35 1bw3A12 LEU 114 HG 0.05 0.11 -0.06 -0.04 1.64 1.70 1bw3A12 LEU 114 HD13 0.13 0.00 0.03 -0.04 0.93 1.06 1bw3A12 LEU 114 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.91 1bw3A12 ASN 115 H 0.04 0.13 0.15 -0.55 8.53 8.30 1bw3A12 ASN 115 HA 0.02 0.33 0.82 -0.75 4.76 5.18 1bw3A12 ASN 115 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 1bw3A12 ASN 115 HB3 0.03 -0.04 0.18 -0.04 2.79 2.91 1bw3A12 ASN 115 HD21 0.02 0.03 -0.12 -0.04 7.03 6.92 1bw3A12 ASN 115 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1bw3A12 VAL 116 H 0.02 0.56 0.33 -0.55 8.24 8.60 1bw3A12 VAL 116 HA 0.02 0.12 0.86 -0.75 4.13 4.38 1bw3A12 VAL 116 HB 0.03 0.15 0.16 -0.04 2.12 2.42 1bw3A12 VAL 116 HG13 -0.03 0.01 -0.35 -0.04 0.97 0.56 1bw3A12 VAL 116 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1bw3A12 ASN 117 H 0.03 0.53 0.40 -0.55 8.53 8.95 1bw3A12 ASN 117 HA -0.04 0.12 1.06 -0.75 4.76 5.15 1bw3A12 ASN 117 HB2 0.01 0.03 0.16 -0.04 2.88 3.03 1bw3A12 ASN 117 HB3 -0.03 0.09 0.09 -0.04 2.79 2.89 1bw3A12 ASN 117 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1bw3A12 ASN 117 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1bw3A12 TYR 118 H -0.23 0.77 0.42 -0.55 8.29 8.71 1bw3A12 TYR 118 HA 0.02 0.25 1.08 -0.75 4.56 5.15 1bw3A12 TYR 118 HB2 -0.00 0.01 0.02 -0.04 3.06 3.04 1bw3A12 TYR 118 HB3 0.01 -0.07 -0.17 -0.04 2.98 2.71 1bw3A12 TYR 118 HD2 0.07 -0.00 -0.26 -0.04 7.15 6.92 1bw3A12 TYR 118 HE2 0.15 0.11 -0.04 -0.04 6.85 7.03 1bw3A12 GLN 119 H 0.15 0.61 0.37 -0.55 8.47 9.06 1bw3A12 GLN 119 HA 0.22 0.23 1.08 -0.75 4.36 5.14 1bw3A12 GLN 119 HB2 0.09 0.10 -0.00 -0.04 2.15 2.29 1bw3A12 GLN 119 HB3 0.06 -0.02 0.12 -0.04 2.02 2.14 1bw3A12 GLN 119 HG2 0.06 0.07 0.00 -0.04 2.40 2.50 1bw3A12 GLN 119 HG3 0.04 0.00 -0.08 -0.04 2.39 2.31 1bw3A12 GLN 119 HE21 -0.03 0.04 -0.19 -0.04 6.97 6.74 1bw3A12 GLN 119 HE22 -0.06 -0.03 -0.26 -0.04 7.69 7.29 1bw3A12 PHE 120 H 0.48 0.70 0.33 -0.55 8.34 9.31 1bw3A12 PHE 120 HA 0.03 0.02 0.63 -0.75 4.62 4.55 1bw3A12 PHE 120 HB2 0.02 0.00 0.16 -0.04 3.15 3.30 1bw3A12 PHE 120 HB3 0.00 -0.02 0.06 -0.04 3.06 3.06 1bw3A12 PHE 120 HD2 0.06 0.05 0.02 -0.04 7.28 7.37 1bw3A12 PHE 120 HE2 0.07 0.04 -0.09 -0.04 7.38 7.36 1bw3A12 PHE 120 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.30 1bw3A12 VAL 121 H 0.01 0.79 0.35 -0.55 8.24 8.83 1bw3A12 VAL 121 HA 0.05 0.07 0.54 -0.75 4.13 4.04 1bw3A12 VAL 121 HB 0.02 -0.04 -0.45 -0.04 2.12 1.61 1bw3A12 VAL 121 HG13 -0.02 0.03 -0.42 -0.04 0.97 0.51 1bw3A12 VAL 121 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 1bw3A12 ASP 122 H 0.02 0.18 0.10 -0.55 8.40 8.16 1bw3A12 ASP 122 HA 0.00 0.06 0.81 -0.75 4.63 4.75 1bw3A12 ASP 122 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1bw3A12 ASP 122 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 1bw3A12 CYS 123 H 0.02 0.12 0.11 -0.55 8.50 8.21 1bw3A12 CYS 123 HA 0.02 0.15 0.47 -0.75 4.58 4.47 1bw3A12 CYS 123 HB2 0.18 -0.07 0.04 -0.04 2.97 3.09 1bw3A12 CYS 123 HB3 0.29 0.04 -0.20 -0.04 2.97 3.07 1bw3A12 ARG 124 H 0.06 -0.03 -0.03 -0.55 8.46 7.91 1bw3A12 ARG 124 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1bw3A12 ARG 124 HB2 0.05 0.22 0.15 -0.04 1.90 2.28 1bw3A12 ARG 124 HB3 0.03 -0.00 0.09 -0.04 1.80 1.87 1bw3A12 ARG 124 HG2 0.02 -0.04 -0.10 -0.04 1.67 1.51 1bw3A12 ARG 124 HG3 0.03 0.02 -0.60 -0.04 1.67 1.08 1bw3A12 ARG 124 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1bw3A12 ARG 124 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1bw3A12 ASP 125 H 0.07 0.01 -0.07 -0.55 8.40 7.86 1bw3A12 ASP 125 HA 0.13 0.24 0.39 -0.75 4.63 4.64 1bw3A12 ASP 125 HB2 0.29 -0.06 -0.06 -0.04 2.71 2.85 1bw3A12 ASP 125 HB3 -0.00 0.02 0.04 -0.04 2.70 2.71