============================================================================= 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 8.147 -8.129 0.292 -99.200 -91.000 HIS 11 0.900 0.618 -5.165 1.741 -99.200 -91.000 TYR 12 0.840 3.058 -12.183 1.663 -99.200 -91.000 TYR 13 0.840 -5.027 -7.160 2.910 -99.200 -91.000 TRP 20 1.040 -7.976 -6.446 -9.320 -99.200 -91.000 TRP6 20 1.020 -5.653 -6.754 -9.436 -99.200 -91.000 TYR 30 0.840 -11.259 5.073 2.452 -99.200 -91.000 TRP 34 1.040 -18.228 3.418 -4.713 -99.200 -91.000 TRP6 34 1.020 -17.231 4.176 -2.748 -99.200 -91.000 TRP 42 1.040 -7.274 1.581 -15.714 -99.200 -91.000 TRP6 42 1.020 -6.024 1.973 -13.774 -99.200 -91.000 TYR 46 0.840 -1.524 3.052 -15.533 -99.200 -91.000 TRP 48 1.040 -4.961 -2.683 -7.388 -99.200 -91.000 TRP6 48 1.020 -7.179 -3.098 -6.820 -99.200 -91.000 PHE 51 1.000 -4.407 5.986 3.495 -99.200 -91.000 TRP 95 1.040 3.101 -10.947 -9.117 -99.200 -91.000 TRP6 95 1.020 4.566 -12.677 -8.585 -99.200 -91.000 PHE 99 1.000 9.877 -5.135 -3.864 -99.200 -91.000 TYR 109 0.840 7.721 -13.575 -3.191 -99.200 -91.000 HIS 113 0.900 12.718 -5.225 4.972 -99.200 -91.000 TYR 118 0.840 5.676 8.133 -1.256 -99.200 -91.000 PHE 120 1.000 0.190 12.107 -2.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw3A17 GLU 1 HA -0.23 -0.00 0.25 -0.75 4.29 3.56 1bw3A17 GLU 1 HB2 -0.03 -0.09 0.12 -0.04 2.09 2.05 1bw3A17 GLU 1 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1bw3A17 GLU 1 HG2 -0.33 0.01 0.05 -0.04 2.34 2.04 1bw3A17 GLU 1 HG3 -0.15 -0.00 0.02 -0.04 2.34 2.16 1bw3A17 GLN 2 H 0.03 0.10 0.12 -0.55 8.47 8.17 1bw3A17 GLN 2 HA 0.05 0.19 1.06 -0.75 4.36 4.90 1bw3A17 GLN 2 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.19 1bw3A17 GLN 2 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 1bw3A17 GLN 2 HG2 0.07 0.01 -0.02 -0.04 2.40 2.42 1bw3A17 GLN 2 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 1bw3A17 GLN 2 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1bw3A17 GLN 2 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1bw3A17 ALA 3 H -0.32 0.71 0.45 -0.55 8.40 8.69 1bw3A17 ALA 3 HA -0.17 0.11 0.86 -0.75 4.34 4.38 1bw3A17 ALA 3 HB3 -0.72 0.02 0.01 -0.04 1.41 0.68 1bw3A17 ASN 4 H -0.13 0.24 0.20 -0.55 8.53 8.29 1bw3A17 ASN 4 HA -0.09 0.04 0.86 -0.75 4.76 4.81 1bw3A17 ASN 4 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.84 1bw3A17 ASN 4 HB3 -0.05 0.06 -0.04 -0.04 2.79 2.72 1bw3A17 ASN 4 HD21 -0.04 0.02 -0.15 -0.04 7.03 6.82 1bw3A17 ASN 4 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 1bw3A17 ASP 5 H -0.02 0.08 0.06 -0.55 8.40 7.98 1bw3A17 ASP 5 HA -0.00 0.00 0.30 -0.75 4.63 4.17 1bw3A17 ASP 5 HB2 -0.02 0.01 -0.20 -0.04 2.71 2.47 1bw3A17 ASP 5 HB3 -0.01 0.01 0.15 -0.04 2.70 2.82 1bw3A17 VAL 6 H 0.01 0.55 0.03 -0.55 8.24 8.27 1bw3A17 VAL 6 HA 0.01 0.17 0.91 -0.75 4.13 4.47 1bw3A17 VAL 6 HB 0.16 -0.02 -0.12 -0.04 2.12 2.10 1bw3A17 VAL 6 HG13 0.12 0.01 -0.05 -0.04 0.97 1.00 1bw3A17 VAL 6 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.69 1bw3A17 ARG 7 H -0.00 0.13 0.11 -0.55 8.46 8.14 1bw3A17 ARG 7 HA -0.02 0.19 0.53 -0.75 4.34 4.28 1bw3A17 ARG 7 HB2 -0.03 0.04 0.03 -0.04 1.90 1.90 1bw3A17 ARG 7 HB3 -0.06 -0.03 0.15 -0.04 1.80 1.82 1bw3A17 ARG 7 HG2 -0.09 -0.09 -0.45 -0.04 1.67 1.00 1bw3A17 ARG 7 HG3 -0.01 0.07 -0.19 -0.04 1.67 1.50 1bw3A17 ARG 7 HD2 -0.34 -0.02 -0.09 -0.04 3.22 2.73 1bw3A17 ARG 7 HD3 -0.12 0.03 -0.05 -0.04 3.22 3.04 1bw3A17 ALA 8 H -0.08 0.62 0.25 -0.55 8.40 8.65 1bw3A17 ALA 8 HA -0.12 0.03 0.75 -0.75 4.34 4.25 1bw3A17 ALA 8 HB3 -0.17 0.00 0.01 -0.04 1.41 1.21 1bw3A17 THR 9 H -0.16 0.17 0.03 -0.55 8.28 7.77 1bw3A17 THR 9 HA -0.26 0.10 0.73 -0.75 4.39 4.20 1bw3A17 THR 9 HB -0.35 0.05 0.01 -0.04 4.32 3.99 1bw3A17 THR 9 HG23 -0.21 0.02 -0.13 -0.04 1.22 0.87 1bw3A17 TYR 10 H -1.10 0.17 0.12 -0.55 8.29 6.93 1bw3A17 TYR 10 HA -0.36 0.07 0.82 -0.75 4.56 4.33 1bw3A17 TYR 10 HB2 -0.13 0.10 -0.03 -0.04 3.06 2.96 1bw3A17 TYR 10 HB3 -0.02 -0.05 -0.12 -0.04 2.98 2.74 1bw3A17 TYR 10 HD2 -0.13 0.02 -0.20 -0.04 7.15 6.80 1bw3A17 TYR 10 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 1bw3A17 HIS 11 H -0.67 0.15 0.13 -0.55 8.41 7.48 1bw3A17 HIS 11 HA -0.72 0.17 0.65 -0.75 4.63 3.97 1bw3A17 HIS 11 HB2 -0.13 0.00 0.07 -0.04 3.26 3.16 1bw3A17 HIS 11 HB3 -0.22 0.07 -0.12 -0.04 3.20 2.89 1bw3A17 HIS 11 HD2 -0.07 0.08 -0.30 -0.04 6.97 6.63 1bw3A17 HIS 11 HE1 -0.20 -0.07 -0.08 -0.04 7.75 7.36 1bw3A17 TYR 12 H -0.22 0.16 0.11 -0.55 8.29 7.78 1bw3A17 TYR 12 HA 0.25 0.26 1.04 -0.75 4.56 5.35 1bw3A17 TYR 12 HB2 0.16 0.03 0.09 -0.04 3.06 3.30 1bw3A17 TYR 12 HB3 0.20 0.03 0.02 -0.04 2.98 3.19 1bw3A17 TYR 12 HD2 0.12 0.07 -0.06 -0.04 7.15 7.24 1bw3A17 TYR 12 HE2 0.03 0.03 -0.05 -0.04 6.85 6.83 1bw3A17 TYR 13 H 0.42 0.30 0.04 -0.55 8.29 8.50 1bw3A17 TYR 13 HA 0.11 0.22 0.83 -0.75 4.56 4.97 1bw3A17 TYR 13 HB2 0.12 0.01 0.04 -0.04 3.06 3.20 1bw3A17 TYR 13 HB3 0.10 -0.08 0.10 -0.04 2.98 3.06 1bw3A17 TYR 13 HD2 0.01 -0.01 -0.48 -0.04 7.15 6.63 1bw3A17 TYR 13 HE2 -0.12 -0.00 -0.02 -0.04 6.85 6.66 1bw3A17 ARG 14 H 0.36 0.16 0.14 -0.55 8.46 8.57 1bw3A17 ARG 14 HA 0.20 0.20 0.61 -0.75 4.34 4.60 1bw3A17 ARG 14 HB2 0.19 -0.06 0.06 -0.04 1.90 2.05 1bw3A17 ARG 14 HB3 0.15 -0.04 -0.03 -0.04 1.80 1.84 1bw3A17 ARG 14 HG2 0.09 0.06 -0.39 -0.04 1.67 1.39 1bw3A17 ARG 14 HG3 0.08 -0.01 -0.06 -0.04 1.67 1.64 1bw3A17 ARG 14 HD2 0.10 -0.09 0.11 -0.04 3.22 3.30 1bw3A17 ARG 14 HD3 0.10 0.23 0.19 -0.04 3.22 3.71 1bw3A17 PRO 15 HA 0.35 0.13 0.58 -0.51 4.44 4.99 1bw3A17 PRO 15 HB2 -0.05 -0.07 0.16 -0.04 2.28 2.28 1bw3A17 PRO 15 HB3 0.16 0.00 0.09 -0.04 2.02 2.23 1bw3A17 PRO 15 HG2 0.03 0.08 -0.04 -0.04 2.03 2.06 1bw3A17 PRO 15 HG3 0.10 0.11 0.01 -0.04 2.03 2.21 1bw3A17 PRO 15 HD2 0.10 0.10 0.08 -0.04 3.68 3.93 1bw3A17 PRO 15 HD3 0.16 0.23 0.12 -0.04 3.65 4.11 1bw3A17 ALA 16 H -0.32 0.21 0.08 -0.55 8.40 7.82 1bw3A17 ALA 16 HA -0.47 -0.03 0.36 -0.75 4.34 3.46 1bw3A17 ALA 16 HB3 -0.66 0.06 0.14 -0.04 1.41 0.91 1bw3A17 GLN 17 H 0.02 0.65 -0.63 -0.55 8.47 7.96 1bw3A17 GLN 17 HA -0.02 0.18 0.57 -0.75 4.36 4.33 1bw3A17 GLN 17 HB2 0.03 0.00 -0.01 -0.04 2.15 2.13 1bw3A17 GLN 17 HB3 0.06 -0.08 0.12 -0.04 2.02 2.08 1bw3A17 GLN 17 HG2 0.02 0.04 -0.17 -0.04 2.40 2.24 1bw3A17 GLN 17 HG3 0.00 0.02 0.00 -0.04 2.39 2.38 1bw3A17 GLN 17 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1bw3A17 GLN 17 HE22 0.02 0.03 -0.02 -0.04 7.69 7.69 1bw3A17 ASN 18 H 0.07 0.17 0.03 -0.55 8.53 8.25 1bw3A17 ASN 18 HA 0.04 0.23 0.68 -0.75 4.76 4.95 1bw3A17 ASN 18 HB2 0.05 0.04 0.14 -0.04 2.88 3.07 1bw3A17 ASN 18 HB3 0.08 -0.06 0.25 -0.04 2.79 3.02 1bw3A17 ASN 18 HD21 0.05 -0.03 0.07 -0.04 7.03 7.08 1bw3A17 ASN 18 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1bw3A17 ASN 19 H 0.02 0.68 -0.78 -0.55 8.53 7.91 1bw3A17 ASN 19 HA 0.01 0.06 0.20 -0.75 4.76 4.27 1bw3A17 ASN 19 HB2 0.08 -0.03 -0.11 -0.04 2.88 2.78 1bw3A17 ASN 19 HB3 0.16 0.11 0.20 -0.04 2.79 3.22 1bw3A17 ASN 19 HD21 0.38 -0.18 0.23 -0.04 7.03 7.42 1bw3A17 ASN 19 HD22 0.24 0.18 -0.03 -0.04 7.74 8.09 1bw3A17 TRP 20 H 0.03 -0.01 -0.21 -0.55 7.97 7.23 1bw3A17 TRP 20 HA 0.25 -0.06 -0.37 -0.75 4.62 3.68 1bw3A17 TRP 20 HB2 0.49 0.29 0.35 -0.04 3.23 4.32 1bw3A17 TRP 20 HB3 0.84 -0.08 0.17 -0.04 3.23 4.13 1bw3A17 TRP 20 HD1 -0.05 0.30 -0.23 -0.04 7.22 7.20 1bw3A17 TRP 20 HE1 -0.23 0.01 -0.06 -0.04 10.20 9.87 1bw3A17 TRP 20 HE3 0.57 -0.02 0.00 -0.04 7.59 8.10 1bw3A17 TRP 20 HZ2 -0.16 0.06 -0.59 -0.04 7.44 6.72 1bw3A17 TRP 20 HZ3 0.39 -0.18 0.03 -0.04 7.13 7.32 1bw3A17 TRP 20 HH2 0.10 0.10 -0.03 -0.04 7.19 7.33 1bw3A17 ASP 21 H 0.26 0.00 -0.79 -0.55 8.40 7.33 1bw3A17 ASP 21 HA 0.19 0.21 0.18 -0.75 4.63 4.46 1bw3A17 ASP 21 HB2 0.13 0.03 0.06 -0.04 2.71 2.88 1bw3A17 ASP 21 HB3 0.15 0.01 0.01 -0.04 2.70 2.83 1bw3A17 LEU 22 H 0.31 0.16 -0.23 -0.55 8.37 8.07 1bw3A17 LEU 22 HA 0.21 0.11 0.43 -0.75 4.35 4.34 1bw3A17 LEU 22 HB2 0.11 -0.12 0.12 -0.04 1.64 1.71 1bw3A17 LEU 22 HB3 0.01 -0.03 0.18 -0.04 1.64 1.77 1bw3A17 LEU 22 HG 0.38 0.10 -0.05 -0.04 1.64 2.03 1bw3A17 LEU 22 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1bw3A17 LEU 22 HD23 -0.69 0.02 0.06 -0.04 0.89 0.24 1bw3A17 GLY 23 H 0.26 0.27 0.38 -0.55 8.43 8.79 1bw3A17 GLY 23 HA2 0.08 0.06 0.20 -0.51 4.01 3.84 1bw3A17 GLY 23 HA3 -0.07 -0.02 0.42 -0.51 4.01 3.82 1bw3A17 ALA 24 H 0.11 0.57 -0.32 -0.55 8.40 8.21 1bw3A17 ALA 24 HA 0.02 0.10 0.53 -0.75 4.34 4.23 1bw3A17 ALA 24 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 1bw3A17 PRO 25 HA 0.00 0.20 0.78 -0.51 4.44 4.91 1bw3A17 PRO 25 HB2 -0.01 -0.11 0.19 -0.04 2.28 2.31 1bw3A17 PRO 25 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1bw3A17 PRO 25 HG2 -0.04 0.05 0.07 -0.04 2.03 2.08 1bw3A17 PRO 25 HG3 -0.03 0.05 0.00 -0.04 2.03 2.02 1bw3A17 PRO 25 HD2 -0.03 0.07 0.16 -0.04 3.68 3.85 1bw3A17 PRO 25 HD3 -0.04 0.33 -0.00 -0.04 3.65 3.89 1bw3A17 ALA 26 H -0.01 0.16 0.03 -0.55 8.40 8.03 1bw3A17 ALA 26 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1bw3A17 ALA 26 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1bw3A17 VAL 27 H -0.00 0.24 -0.59 -0.55 8.24 7.34 1bw3A17 VAL 27 HA -0.01 0.22 0.80 -0.75 4.13 4.39 1bw3A17 VAL 27 HB 0.03 -0.23 0.01 -0.04 2.12 1.89 1bw3A17 VAL 27 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 1bw3A17 VAL 27 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.80 1bw3A17 SER 28 H 0.02 0.05 -0.02 -0.55 8.46 7.96 1bw3A17 SER 28 HA 0.01 -0.08 0.34 -0.75 4.49 4.01 1bw3A17 SER 28 HB2 -0.08 -0.07 0.03 -0.04 3.95 3.79 1bw3A17 SER 28 HB3 -0.04 -0.01 -0.14 -0.04 3.93 3.70 1bw3A17 ALA 29 H 0.02 0.03 0.04 -0.55 8.40 7.94 1bw3A17 ALA 29 HA -0.02 0.10 0.33 -0.75 4.34 4.01 1bw3A17 ALA 29 HB3 -0.03 0.00 0.09 -0.04 1.41 1.44 1bw3A17 TYR 30 H 0.09 0.07 0.19 -0.55 8.29 8.08 1bw3A17 TYR 30 HA 0.05 0.06 0.41 -0.75 4.56 4.32 1bw3A17 TYR 30 HB2 0.08 -0.05 0.23 -0.04 3.06 3.28 1bw3A17 TYR 30 HB3 0.11 0.10 0.08 -0.04 2.98 3.23 1bw3A17 TYR 30 HD2 0.19 -0.02 -0.04 -0.04 7.15 7.25 1bw3A17 TYR 30 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.87 1bw3A17 CYS 31 H 0.21 0.29 -0.04 -0.55 8.50 8.41 1bw3A17 CYS 31 HA 0.44 0.20 0.80 -0.75 4.58 5.27 1bw3A17 CYS 31 HB2 0.23 -0.04 0.02 -0.04 2.97 3.14 1bw3A17 CYS 31 HB3 0.35 -0.03 0.18 -0.04 2.97 3.44 1bw3A17 ALA 32 H 0.02 0.61 -0.26 -0.55 8.40 8.22 1bw3A17 ALA 32 HA 0.12 -0.07 0.37 -0.75 4.34 4.00 1bw3A17 ALA 32 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1bw3A17 THR 33 H -0.40 0.28 -0.26 -0.55 8.28 7.34 1bw3A17 THR 33 HA -0.33 0.02 0.29 -0.75 4.39 3.62 1bw3A17 THR 33 HB -2.36 0.05 -0.02 -0.04 4.32 1.95 1bw3A17 THR 33 HG23 -0.49 -0.00 -0.01 -0.04 1.22 0.68 1bw3A17 TRP 34 H -0.21 0.39 -0.53 -0.55 7.97 7.08 1bw3A17 TRP 34 HA 0.03 0.15 0.82 -0.75 4.62 4.87 1bw3A17 TRP 34 HB2 0.04 0.05 0.11 -0.04 3.23 3.39 1bw3A17 TRP 34 HB3 0.01 -0.00 0.06 -0.04 3.23 3.26 1bw3A17 TRP 34 HD1 0.02 0.06 -0.08 -0.04 7.22 7.19 1bw3A17 TRP 34 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.11 1bw3A17 TRP 34 HE3 0.07 -0.01 0.09 -0.04 7.59 7.69 1bw3A17 TRP 34 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 1bw3A17 TRP 34 HZ3 0.15 0.06 0.04 -0.04 7.13 7.34 1bw3A17 TRP 34 HH2 0.07 -0.02 0.02 -0.04 7.19 7.23 1bw3A17 ASP 35 H 0.17 0.63 0.20 -0.55 8.40 8.86 1bw3A17 ASP 35 HA 0.10 0.14 0.74 -0.75 4.63 4.86 1bw3A17 ASP 35 HB2 0.24 0.01 -0.12 -0.04 2.71 2.81 1bw3A17 ASP 35 HB3 0.28 -0.02 -0.13 -0.04 2.70 2.78 1bw3A17 ALA 36 H 0.14 0.46 0.26 -0.55 8.40 8.71 1bw3A17 ALA 36 HA 0.26 0.13 0.45 -0.75 4.34 4.42 1bw3A17 ALA 36 HB3 0.14 -0.00 0.08 -0.04 1.41 1.59 1bw3A17 SER 37 H 0.10 0.05 -0.84 -0.55 8.46 7.22 1bw3A17 SER 37 HA 0.07 0.07 0.49 -0.75 4.49 4.38 1bw3A17 SER 37 HB2 0.07 -0.03 -0.01 -0.04 3.95 3.94 1bw3A17 SER 37 HB3 0.06 0.00 -0.09 -0.04 3.93 3.86 1bw3A17 LYS 38 H 0.09 0.48 -0.36 -0.55 8.42 8.07 1bw3A17 LYS 38 HA 0.05 0.12 0.67 -0.75 4.32 4.42 1bw3A17 LYS 38 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 1bw3A17 LYS 38 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.71 1bw3A17 LYS 38 HG2 0.04 0.06 -0.01 -0.04 1.46 1.51 1bw3A17 LYS 38 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.47 1bw3A17 LYS 38 HD2 -0.06 -0.07 0.03 -0.04 1.69 1.55 1bw3A17 LYS 38 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1bw3A17 LYS 38 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1bw3A17 LYS 38 HE3 -0.05 0.02 0.03 -0.04 2.99 2.94 1bw3A17 PRO 39 HA 0.07 0.04 0.33 -0.51 4.44 4.37 1bw3A17 PRO 39 HB2 0.07 -0.08 0.05 -0.04 2.28 2.28 1bw3A17 PRO 39 HB3 0.05 0.08 0.13 -0.04 2.02 2.23 1bw3A17 PRO 39 HG2 0.08 -0.04 0.10 -0.04 2.03 2.13 1bw3A17 PRO 39 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1bw3A17 PRO 39 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 1bw3A17 PRO 39 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1bw3A17 LEU 40 H 0.08 0.17 0.18 -0.55 8.37 8.25 1bw3A17 LEU 40 HA 0.29 0.09 0.36 -0.75 4.35 4.33 1bw3A17 LEU 40 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1bw3A17 LEU 40 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1bw3A17 LEU 40 HG -0.14 0.04 0.07 -0.04 1.64 1.56 1bw3A17 LEU 40 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.48 1bw3A17 LEU 40 HD23 0.03 0.04 0.09 -0.04 0.89 1.01 1bw3A17 SER 41 H 0.08 0.03 -0.48 -0.55 8.46 7.54 1bw3A17 SER 41 HA 0.05 0.02 0.31 -0.75 4.49 4.11 1bw3A17 SER 41 HB2 0.07 0.03 -0.00 -0.04 3.95 4.01 1bw3A17 SER 41 HB3 0.06 -0.03 0.04 -0.04 3.93 3.95 1bw3A17 TRP 42 H 0.24 0.48 -0.32 -0.55 7.97 7.82 1bw3A17 TRP 42 HA 0.02 0.11 0.69 -0.75 4.62 4.69 1bw3A17 TRP 42 HB2 -0.02 -0.01 0.04 -0.04 3.23 3.21 1bw3A17 TRP 42 HB3 -0.05 0.01 0.06 -0.04 3.23 3.21 1bw3A17 TRP 42 HD1 -0.05 -0.01 -0.03 -0.04 7.22 7.09 1bw3A17 TRP 42 HE1 -0.21 -0.05 -0.07 -0.04 10.20 9.82 1bw3A17 TRP 42 HE3 -0.14 0.05 -0.63 -0.04 7.59 6.83 1bw3A17 TRP 42 HZ2 -0.55 -0.03 -0.13 -0.04 7.44 6.69 1bw3A17 TRP 42 HZ3 0.00 0.10 -0.15 -0.04 7.13 7.04 1bw3A17 TRP 42 HH2 0.05 0.01 -0.09 -0.04 7.19 7.11 1bw3A17 ARG 43 H 0.31 0.17 0.01 -0.55 8.46 8.39 1bw3A17 ARG 43 HA -0.06 0.01 0.20 -0.75 4.34 3.74 1bw3A17 ARG 43 HB2 0.31 0.03 0.08 -0.04 1.90 2.28 1bw3A17 ARG 43 HB3 -1.84 -0.07 -0.08 -0.04 1.80 -0.23 1bw3A17 ARG 43 HG2 -0.80 0.04 -0.07 -0.04 1.67 0.80 1bw3A17 ARG 43 HG3 -0.91 -0.04 -0.05 -0.04 1.67 0.63 1bw3A17 ARG 43 HD2 0.17 -0.15 -0.00 -0.04 3.22 3.19 1bw3A17 ARG 43 HD3 0.09 0.12 -0.11 -0.04 3.22 3.28 1bw3A17 SER 44 H 0.25 0.57 -0.39 -0.55 8.46 8.34 1bw3A17 SER 44 HA 0.47 0.01 0.53 -0.75 4.49 4.74 1bw3A17 SER 44 HB2 0.10 -0.02 -0.07 -0.04 3.95 3.91 1bw3A17 SER 44 HB3 0.19 -0.12 -0.06 -0.04 3.93 3.90 1bw3A17 LYS 45 H -0.02 0.17 -0.17 -0.55 8.42 7.85 1bw3A17 LYS 45 HA -0.07 -0.08 0.41 -0.75 4.32 3.84 1bw3A17 LYS 45 HB2 -0.09 0.04 0.28 -0.04 1.87 2.06 1bw3A17 LYS 45 HB3 -0.34 0.04 0.37 -0.04 1.79 1.83 1bw3A17 LYS 45 HG2 -0.12 0.02 -0.24 -0.04 1.46 1.08 1bw3A17 LYS 45 HG3 -0.08 -0.06 0.06 -0.04 1.46 1.34 1bw3A17 LYS 45 HD2 -0.07 -0.04 0.02 -0.04 1.69 1.56 1bw3A17 LYS 45 HD3 -0.34 -0.02 0.03 -0.04 1.68 1.31 1bw3A17 LYS 45 HE2 -0.09 0.03 -0.04 -0.04 2.99 2.84 1bw3A17 LYS 45 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1bw3A17 TYR 46 H -0.46 0.58 -0.22 -0.55 8.29 7.64 1bw3A17 TYR 46 HA -0.31 0.12 0.72 -0.75 4.56 4.33 1bw3A17 TYR 46 HB2 -2.16 -0.00 0.01 -0.04 3.06 0.87 1bw3A17 TYR 46 HB3 -1.19 0.02 0.04 -0.04 2.98 1.81 1bw3A17 TYR 46 HD2 -0.21 -0.03 -0.07 -0.04 7.15 6.80 1bw3A17 TYR 46 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.76 1bw3A17 GLY 47 H 0.00 0.19 0.22 -0.55 8.43 8.30 1bw3A17 GLY 47 HA2 0.11 0.23 0.85 -0.51 4.01 4.70 1bw3A17 GLY 47 HA3 0.09 -0.05 0.30 -0.51 4.01 3.85 1bw3A17 TRP 48 H 0.42 0.09 0.01 -0.55 7.97 7.94 1bw3A17 TRP 48 HA 0.04 0.07 0.75 -0.75 4.62 4.73 1bw3A17 TRP 48 HB2 -0.03 0.03 -0.01 -0.04 3.23 3.18 1bw3A17 TRP 48 HB3 0.06 0.17 -0.38 -0.04 3.23 3.04 1bw3A17 TRP 48 HD1 -0.22 -0.11 0.04 -0.04 7.22 6.89 1bw3A17 TRP 48 HE1 -0.84 -0.13 0.01 -0.04 10.20 9.20 1bw3A17 TRP 48 HE3 -0.13 0.05 -0.10 -0.04 7.59 7.37 1bw3A17 TRP 48 HZ2 -0.32 -0.04 0.03 -0.04 7.44 7.06 1bw3A17 TRP 48 HZ3 -0.09 -0.03 -0.13 -0.04 7.13 6.84 1bw3A17 TRP 48 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 1bw3A17 THR 49 H 0.06 0.09 0.04 -0.55 8.28 7.93 1bw3A17 THR 49 HA -0.16 0.01 0.39 -0.75 4.39 3.87 1bw3A17 THR 49 HB -0.11 -0.13 0.09 -0.04 4.32 4.12 1bw3A17 THR 49 HG23 -0.02 -0.03 -0.28 -0.04 1.22 0.85 1bw3A17 ALA 50 H -0.14 0.07 0.06 -0.55 8.40 7.83 1bw3A17 ALA 50 HA -0.11 0.13 0.85 -0.75 4.34 4.45 1bw3A17 ALA 50 HB3 -0.25 -0.02 -0.35 -0.04 1.41 0.75 1bw3A17 PHE 51 H -0.23 0.44 0.28 -0.55 8.34 8.28 1bw3A17 PHE 51 HA -0.16 0.19 0.83 -0.75 4.62 4.72 1bw3A17 PHE 51 HB2 -0.03 0.01 0.01 -0.04 3.15 3.11 1bw3A17 PHE 51 HB3 -0.07 0.06 0.02 -0.04 3.06 3.04 1bw3A17 PHE 51 HD2 -0.03 0.09 -0.18 -0.04 7.28 7.13 1bw3A17 PHE 51 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.28 1bw3A17 PHE 51 HZ 0.06 0.01 -0.04 -0.04 7.32 7.31 1bw3A17 CYS 52 H -0.07 0.35 0.15 -0.55 8.50 8.38 1bw3A17 CYS 52 HA -0.10 0.08 0.50 -0.75 4.58 4.30 1bw3A17 CYS 52 HB2 -0.22 0.02 -0.44 -0.04 2.97 2.29 1bw3A17 CYS 52 HB3 -0.16 0.04 -0.11 -0.04 2.97 2.70 1bw3A17 GLY 53 H 0.01 0.07 0.06 -0.55 8.43 8.02 1bw3A17 GLY 53 HA2 0.07 0.05 0.37 -0.51 4.01 3.99 1bw3A17 GLY 53 HA3 0.17 0.18 0.62 -0.51 4.01 4.47 1bw3A17 PRO 54 HA 0.08 0.13 0.51 -0.51 4.44 4.65 1bw3A17 PRO 54 HB2 0.04 0.04 0.16 -0.04 2.28 2.48 1bw3A17 PRO 54 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1bw3A17 PRO 54 HG2 0.05 0.09 -0.03 -0.04 2.03 2.09 1bw3A17 PRO 54 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1bw3A17 PRO 54 HD2 0.08 0.12 0.18 -0.04 3.68 4.02 1bw3A17 PRO 54 HD3 0.05 0.09 0.16 -0.04 3.65 3.91 1bw3A17 ALA 55 H 0.19 0.02 -0.89 -0.55 8.40 7.16 1bw3A17 ALA 55 HA 0.10 0.10 0.33 -0.75 4.34 4.12 1bw3A17 ALA 55 HB3 0.25 0.00 -0.13 -0.04 1.41 1.49 1bw3A17 GLY 56 H 0.08 0.48 -0.33 -0.55 8.43 8.11 1bw3A17 GLY 56 HA2 0.01 -0.05 0.23 -0.51 4.01 3.69 1bw3A17 GLY 56 HA3 -0.05 0.08 0.42 -0.51 4.01 3.95 1bw3A17 PRO 57 HA 0.23 0.03 0.27 -0.51 4.44 4.46 1bw3A17 PRO 57 HB2 0.08 -0.05 -0.06 -0.04 2.28 2.20 1bw3A17 PRO 57 HB3 0.27 0.06 -0.09 -0.04 2.02 2.22 1bw3A17 PRO 57 HG2 0.05 -0.02 0.03 -0.04 2.03 2.05 1bw3A17 PRO 57 HG3 0.11 0.02 -0.01 -0.04 2.03 2.10 1bw3A17 PRO 57 HD2 0.08 0.03 0.02 -0.04 3.68 3.77 1bw3A17 PRO 57 HD3 0.16 0.30 -0.20 -0.04 3.65 3.87 1bw3A17 ARG 58 H 0.16 0.21 0.16 -0.55 8.46 8.45 1bw3A17 ARG 58 HA -0.12 -0.01 0.65 -0.75 4.34 4.10 1bw3A17 ARG 58 HB2 0.01 0.18 0.07 -0.04 1.90 2.12 1bw3A17 ARG 58 HB3 0.13 -0.01 0.14 -0.04 1.80 2.02 1bw3A17 ARG 58 HG2 -0.08 -0.10 -0.36 -0.04 1.67 1.09 1bw3A17 ARG 58 HG3 -0.08 -0.01 -0.09 -0.04 1.67 1.45 1bw3A17 ARG 58 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.17 1bw3A17 ARG 58 HD3 -0.04 0.08 -0.14 -0.04 3.22 3.07 1bw3A17 GLY 59 H -0.27 0.14 -0.02 -0.55 8.43 7.74 1bw3A17 GLY 59 HA2 -0.60 0.21 0.69 -0.51 4.01 3.80 1bw3A17 GLY 59 HA3 -0.58 0.01 0.24 -0.51 4.01 3.16 1bw3A17 GLN 60 H -0.17 0.12 0.08 -0.55 8.47 7.94 1bw3A17 GLN 60 HA -0.03 0.08 0.33 -0.75 4.36 3.98 1bw3A17 GLN 60 HB2 -0.07 -0.07 0.11 -0.04 2.15 2.08 1bw3A17 GLN 60 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 1bw3A17 GLN 60 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 1bw3A17 GLN 60 HG3 -0.05 -0.04 0.12 -0.04 2.39 2.39 1bw3A17 GLN 60 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1bw3A17 GLN 60 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1bw3A17 ALA 61 H -0.08 0.09 -0.08 -0.55 8.40 7.78 1bw3A17 ALA 61 HA -0.08 0.15 0.66 -0.75 4.34 4.31 1bw3A17 ALA 61 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 1bw3A17 ALA 62 H -0.16 0.73 -0.61 -0.55 8.40 7.82 1bw3A17 ALA 62 HA -0.04 0.14 0.69 -0.75 4.34 4.37 1bw3A17 ALA 62 HB3 -0.12 -0.06 -0.28 -0.04 1.41 0.91 1bw3A17 CYS 63 H -0.08 0.16 -0.12 -0.55 8.50 7.91 1bw3A17 CYS 63 HA 0.00 0.29 0.57 -0.75 4.58 4.69 1bw3A17 CYS 63 HB2 0.04 0.02 0.09 -0.04 2.97 3.08 1bw3A17 CYS 63 HB3 -0.02 -0.00 0.12 -0.04 2.97 3.02 1bw3A17 GLY 64 H -0.02 0.30 -1.16 -0.55 8.43 7.00 1bw3A17 GLY 64 HA2 -0.05 0.10 0.54 -0.51 4.01 4.09 1bw3A17 GLY 64 HA3 -0.04 -0.01 0.25 -0.51 4.01 3.69 1bw3A17 LYS 65 H 0.01 0.32 0.17 -0.55 8.42 8.37 1bw3A17 LYS 65 HA 0.05 0.12 0.89 -0.75 4.32 4.62 1bw3A17 LYS 65 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 1bw3A17 LYS 65 HB3 0.15 0.06 0.11 -0.04 1.79 2.06 1bw3A17 LYS 65 HG2 0.02 -0.01 -0.56 -0.04 1.46 0.87 1bw3A17 LYS 65 HG3 0.06 -0.00 -0.04 -0.04 1.46 1.44 1bw3A17 LYS 65 HD2 0.11 -0.02 0.03 -0.04 1.69 1.78 1bw3A17 LYS 65 HD3 0.07 0.00 0.16 -0.04 1.68 1.87 1bw3A17 LYS 65 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 1bw3A17 LYS 65 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1bw3A17 CYS 66 H 0.09 0.49 0.38 -0.55 8.50 8.92 1bw3A17 CYS 66 HA 0.09 0.09 1.01 -0.75 4.58 5.02 1bw3A17 CYS 66 HB2 0.13 0.07 -0.32 -0.04 2.97 2.81 1bw3A17 CYS 66 HB3 0.19 0.08 -0.16 -0.04 2.97 3.05 1bw3A17 LEU 67 H 0.06 0.80 0.28 -0.55 8.37 8.97 1bw3A17 LEU 67 HA -0.03 0.16 0.99 -0.75 4.35 4.72 1bw3A17 LEU 67 HB2 -0.11 -0.05 -0.09 -0.04 1.64 1.35 1bw3A17 LEU 67 HB3 -0.12 -0.03 -0.15 -0.04 1.64 1.30 1bw3A17 LEU 67 HG -0.48 0.05 -0.12 -0.04 1.64 1.06 1bw3A17 LEU 67 HD13 -0.45 -0.01 -0.12 -0.04 0.93 0.31 1bw3A17 LEU 67 HD23 -0.29 0.06 -0.25 -0.04 0.89 0.37 1bw3A17 ARG 68 H 0.06 0.79 0.29 -0.55 8.46 9.05 1bw3A17 ARG 68 HA 0.05 0.17 1.00 -0.75 4.34 4.81 1bw3A17 ARG 68 HB2 0.07 -0.02 -0.00 -0.04 1.90 1.91 1bw3A17 ARG 68 HB3 0.07 0.02 0.14 -0.04 1.80 1.99 1bw3A17 ARG 68 HG2 0.05 -0.03 -0.30 -0.04 1.67 1.35 1bw3A17 ARG 68 HG3 0.05 0.05 -0.09 -0.04 1.67 1.63 1bw3A17 ARG 68 HD2 0.04 0.00 -0.11 -0.04 3.22 3.12 1bw3A17 ARG 68 HD3 0.06 -0.00 -0.07 -0.04 3.22 3.17 1bw3A17 VAL 69 H 0.04 0.80 0.46 -0.55 8.24 8.99 1bw3A17 VAL 69 HA 0.09 0.28 1.05 -0.75 4.13 4.79 1bw3A17 VAL 69 HB 0.03 -0.04 0.13 -0.04 2.12 2.19 1bw3A17 VAL 69 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.85 1bw3A17 VAL 69 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 1bw3A17 THR 70 H 0.06 0.70 0.39 -0.55 8.28 8.87 1bw3A17 THR 70 HA 0.03 0.19 1.04 -0.75 4.39 4.90 1bw3A17 THR 70 HB 0.03 -0.04 -0.01 -0.04 4.32 4.25 1bw3A17 THR 70 HG23 0.02 0.02 -0.23 -0.04 1.22 0.99 1bw3A17 ASN 71 H 0.03 0.87 0.31 -0.55 8.53 9.19 1bw3A17 ASN 71 HA 0.04 0.16 1.02 -0.75 4.76 5.22 1bw3A17 ASN 71 HB2 0.05 0.04 0.03 -0.04 2.88 2.96 1bw3A17 ASN 71 HB3 0.03 -0.03 0.23 -0.04 2.79 2.98 1bw3A17 ASN 71 HD21 0.05 0.28 -0.02 -0.04 7.03 7.31 1bw3A17 ASN 71 HD22 0.06 -0.03 0.06 -0.04 7.74 7.78 1bw3A17 PRO 72 HA 0.01 0.16 0.61 -0.51 4.44 4.72 1bw3A17 PRO 72 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1bw3A17 PRO 72 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1bw3A17 PRO 72 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 1bw3A17 PRO 72 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1bw3A17 PRO 72 HD2 0.03 0.24 0.33 -0.04 3.68 4.24 1bw3A17 PRO 72 HD3 0.02 0.13 0.29 -0.04 3.65 4.05 1bw3A17 ALA 73 H 0.03 0.11 -0.03 -0.55 8.40 7.97 1bw3A17 ALA 73 HA 0.02 0.14 0.50 -0.75 4.34 4.25 1bw3A17 ALA 73 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1bw3A17 THR 74 H 0.02 0.05 0.01 -0.55 8.28 7.81 1bw3A17 THR 74 HA 0.01 0.21 0.78 -0.75 4.39 4.63 1bw3A17 THR 74 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1bw3A17 THR 74 HG23 0.01 -0.06 0.11 -0.04 1.22 1.25 1bw3A17 GLY 75 H 0.02 0.02 -0.24 -0.55 8.43 7.67 1bw3A17 GLY 75 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 1bw3A17 GLY 75 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 1bw3A17 ALA 76 H 0.01 -0.13 -0.48 -0.55 8.40 7.26 1bw3A17 ALA 76 HA 0.01 0.13 0.53 -0.75 4.34 4.26 1bw3A17 ALA 76 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1bw3A17 GLN 77 H 0.00 0.24 0.23 -0.55 8.47 8.39 1bw3A17 GLN 77 HA 0.02 0.12 0.85 -0.75 4.36 4.59 1bw3A17 GLN 77 HB2 0.02 0.06 0.02 -0.04 2.15 2.21 1bw3A17 GLN 77 HB3 0.02 0.01 -0.09 -0.04 2.02 1.91 1bw3A17 GLN 77 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 1bw3A17 GLN 77 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 1bw3A17 GLN 77 HE21 0.03 -0.00 -0.12 -0.04 6.97 6.84 1bw3A17 GLN 77 HE22 0.03 -0.02 -0.08 -0.04 7.69 7.57 1bw3A17 ILE 78 H 0.01 0.81 0.44 -0.55 8.25 8.96 1bw3A17 ILE 78 HA -0.06 0.16 0.82 -0.75 4.18 4.35 1bw3A17 ILE 78 HB -0.02 -0.04 -0.17 -0.04 1.89 1.62 1bw3A17 ILE 78 HG12 -0.06 0.02 0.00 -0.04 1.49 1.41 1bw3A17 ILE 78 HG13 -0.15 -0.08 0.12 -0.04 1.21 1.07 1bw3A17 ILE 78 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1bw3A17 ILE 78 HD13 -0.08 0.04 0.04 -0.04 0.88 0.84 1bw3A17 THR 79 H -0.15 0.22 0.18 -0.55 8.28 7.99 1bw3A17 THR 79 HA 0.05 0.24 1.03 -0.75 4.39 4.95 1bw3A17 THR 79 HB 0.08 0.01 0.13 -0.04 4.32 4.50 1bw3A17 THR 79 HG23 0.23 0.02 -0.25 -0.04 1.22 1.18 1bw3A17 ALA 80 H 0.07 0.78 0.32 -0.55 8.40 9.02 1bw3A17 ALA 80 HA 0.16 0.15 0.81 -0.75 4.34 4.71 1bw3A17 ALA 80 HB3 0.05 -0.04 -0.07 -0.04 1.41 1.32 1bw3A17 ARG 81 H 0.29 0.24 -0.47 -0.55 8.46 7.97 1bw3A17 ARG 81 HA 0.19 0.16 0.80 -0.75 4.34 4.74 1bw3A17 ARG 81 HB2 0.50 0.10 0.13 -0.04 1.90 2.59 1bw3A17 ARG 81 HB3 0.44 -0.12 0.26 -0.04 1.80 2.33 1bw3A17 ARG 81 HG2 0.17 -0.03 -0.23 -0.04 1.67 1.54 1bw3A17 ARG 81 HG3 0.10 0.08 0.06 -0.04 1.67 1.88 1bw3A17 ARG 81 HD2 -0.16 0.02 -0.10 -0.04 3.22 2.94 1bw3A17 ARG 81 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.05 1bw3A17 ILE 82 H 0.08 0.62 0.29 -0.55 8.25 8.69 1bw3A17 ILE 82 HA 0.02 0.09 0.52 -0.75 4.18 4.05 1bw3A17 ILE 82 HB 0.03 0.13 0.25 -0.04 1.89 2.26 1bw3A17 ILE 82 HG12 -0.05 -0.00 -0.26 -0.04 1.49 1.13 1bw3A17 ILE 82 HG13 -0.01 -0.02 -0.26 -0.04 1.21 0.89 1bw3A17 ILE 82 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1bw3A17 ILE 82 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 1bw3A17 VAL 83 H -0.02 0.55 0.22 -0.55 8.24 8.44 1bw3A17 VAL 83 HA 0.08 0.16 0.82 -0.75 4.13 4.45 1bw3A17 VAL 83 HB 0.18 0.04 -0.29 -0.04 2.12 2.01 1bw3A17 VAL 83 HG13 -0.60 0.04 -0.14 -0.04 0.97 0.23 1bw3A17 VAL 83 HG23 0.19 -0.04 -0.06 -0.04 0.95 0.99 1bw3A17 ASP 84 H -0.12 0.30 0.21 -0.55 8.40 8.24 1bw3A17 ASP 84 HA 0.04 0.08 0.85 -0.75 4.63 4.84 1bw3A17 ASP 84 HB2 -0.30 -0.01 -0.07 -0.04 2.71 2.29 1bw3A17 ASP 84 HB3 -0.28 0.05 -0.07 -0.04 2.70 2.36 1bw3A17 GLN 85 H -0.11 0.15 0.18 -0.55 8.47 8.14 1bw3A17 GLN 85 HA -0.83 0.16 0.95 -0.75 4.36 3.88 1bw3A17 GLN 85 HB2 0.19 0.00 0.00 -0.04 2.15 2.31 1bw3A17 GLN 85 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.00 1bw3A17 GLN 85 HG2 -0.22 0.23 -0.24 -0.04 2.40 2.13 1bw3A17 GLN 85 HG3 -0.42 0.00 0.06 -0.04 2.39 1.99 1bw3A17 GLN 85 HE21 0.14 0.02 -0.00 -0.04 6.97 7.08 1bw3A17 GLN 85 HE22 0.10 -0.02 -0.01 -0.04 7.69 7.73 1bw3A17 CYS 86 H -0.63 0.38 0.21 -0.55 8.50 7.91 1bw3A17 CYS 86 HA -0.29 0.07 0.54 -0.75 4.58 4.15 1bw3A17 CYS 86 HB2 -0.17 -0.19 -0.04 -0.04 2.97 2.52 1bw3A17 CYS 86 HB3 -0.24 0.11 -0.06 -0.04 2.97 2.74 1bw3A17 ALA 87 H -0.24 0.05 0.17 -0.55 8.40 7.83 1bw3A17 ALA 87 HA -0.11 0.24 0.82 -0.75 4.34 4.54 1bw3A17 ALA 87 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1bw3A17 ASN 88 H -0.13 0.00 0.16 -0.55 8.53 8.02 1bw3A17 ASN 88 HA -0.08 0.23 0.79 -0.75 4.76 4.94 1bw3A17 ASN 88 HB2 -0.09 0.03 0.12 -0.04 2.88 2.89 1bw3A17 ASN 88 HB3 -0.07 0.02 -0.04 -0.04 2.79 2.66 1bw3A17 ASN 88 HD21 -0.09 0.01 -0.01 -0.04 7.03 6.90 1bw3A17 ASN 88 HD22 -0.07 0.01 -0.05 -0.04 7.74 7.58 1bw3A17 GLY 89 H -0.12 -0.15 -0.06 -0.55 8.43 7.56 1bw3A17 GLY 89 HA2 -0.11 0.00 0.29 -0.51 4.01 3.69 1bw3A17 GLY 89 HA3 -0.10 0.24 0.74 -0.51 4.01 4.39 1bw3A17 GLY 90 H -0.11 0.16 0.13 -0.55 8.43 8.07 1bw3A17 GLY 90 HA2 -0.13 -0.08 0.45 -0.51 4.01 3.73 1bw3A17 GLY 90 HA3 -0.09 0.28 0.84 -0.51 4.01 4.53 1bw3A17 LEU 91 H -0.14 0.30 0.02 -0.55 8.37 8.01 1bw3A17 LEU 91 HA -0.13 0.12 0.66 -0.75 4.35 4.25 1bw3A17 LEU 91 HB2 -0.09 -0.02 0.06 -0.04 1.64 1.56 1bw3A17 LEU 91 HB3 -0.09 0.00 0.08 -0.04 1.64 1.59 1bw3A17 LEU 91 HG -0.15 -0.10 -0.53 -0.04 1.64 0.83 1bw3A17 LEU 91 HD13 -0.07 0.01 -0.17 -0.04 0.93 0.66 1bw3A17 LEU 91 HD23 -0.31 0.04 -0.07 -0.04 0.89 0.51 1bw3A17 ASP 92 H -0.11 0.32 0.02 -0.55 8.40 8.08 1bw3A17 ASP 92 HA -0.03 0.02 0.44 -0.75 4.63 4.32 1bw3A17 ASP 92 HB2 -0.06 -0.06 0.06 -0.04 2.71 2.61 1bw3A17 ASP 92 HB3 -0.01 0.08 -0.04 -0.04 2.70 2.69 1bw3A17 LEU 93 H 0.05 -0.07 0.06 -0.55 8.37 7.86 1bw3A17 LEU 93 HA 0.05 0.24 0.82 -0.75 4.35 4.71 1bw3A17 LEU 93 HB2 0.07 -0.08 0.17 -0.04 1.64 1.75 1bw3A17 LEU 93 HB3 0.08 0.06 0.11 -0.04 1.64 1.85 1bw3A17 LEU 93 HG -0.39 -0.01 0.03 -0.04 1.64 1.23 1bw3A17 LEU 93 HD13 -0.36 0.07 -0.28 -0.04 0.93 0.32 1bw3A17 LEU 93 HD23 -1.51 0.02 0.05 -0.04 0.89 -0.59 1bw3A17 ASP 94 H 0.36 0.11 0.11 -0.55 8.40 8.43 1bw3A17 ASP 94 HA 0.34 0.08 0.77 -0.75 4.63 5.07 1bw3A17 ASP 94 HB2 0.39 0.23 -0.46 -0.04 2.71 2.82 1bw3A17 ASP 94 HB3 0.46 -0.10 0.09 -0.04 2.70 3.10 1bw3A17 TRP 95 H 0.48 0.09 0.07 -0.55 7.97 8.07 1bw3A17 TRP 95 HA 0.20 0.24 0.49 -0.75 4.62 4.80 1bw3A17 TRP 95 HB2 0.11 0.05 0.04 -0.04 3.23 3.39 1bw3A17 TRP 95 HB3 0.16 -0.06 0.09 -0.04 3.23 3.37 1bw3A17 TRP 95 HD1 0.09 -0.05 -0.09 -0.04 7.22 7.14 1bw3A17 TRP 95 HE1 -0.00 0.08 -0.05 -0.04 10.20 10.18 1bw3A17 TRP 95 HE3 0.04 -0.02 -0.02 -0.04 7.59 7.56 1bw3A17 TRP 95 HZ2 -0.09 0.06 -0.02 -0.04 7.44 7.35 1bw3A17 TRP 95 HZ3 -0.22 0.01 -0.04 -0.04 7.13 6.84 1bw3A17 TRP 95 HH2 -0.22 0.02 -0.03 -0.04 7.19 6.92 1bw3A17 ASP 96 H 0.14 0.13 -0.89 -0.55 8.40 7.24 1bw3A17 ASP 96 HA 0.04 -0.17 0.31 -0.75 4.63 4.05 1bw3A17 ASP 96 HB2 -0.25 0.17 -0.13 -0.04 2.71 2.46 1bw3A17 ASP 96 HB3 0.05 -0.07 0.08 -0.04 2.70 2.71 1bw3A17 THR 97 H 0.22 -0.02 -0.21 -0.55 8.28 7.72 1bw3A17 THR 97 HA 0.19 0.16 0.25 -0.75 4.39 4.25 1bw3A17 THR 97 HB 0.21 0.19 0.07 -0.04 4.32 4.74 1bw3A17 THR 97 HG23 0.47 -0.01 0.03 -0.04 1.22 1.66 1bw3A17 VAL 98 H 0.08 -0.21 -0.86 -0.55 8.24 6.70 1bw3A17 VAL 98 HA 0.04 0.20 0.66 -0.75 4.13 4.28 1bw3A17 VAL 98 HB 0.05 0.06 0.21 -0.04 2.12 2.40 1bw3A17 VAL 98 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1bw3A17 VAL 98 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.83 1bw3A17 PHE 99 H 0.12 -0.02 0.02 -0.55 8.34 7.92 1bw3A17 PHE 99 HA -0.04 0.06 0.34 -0.75 4.62 4.23 1bw3A17 PHE 99 HB2 -0.04 -0.01 -0.01 -0.04 3.15 3.05 1bw3A17 PHE 99 HB3 -0.13 0.02 0.05 -0.04 3.06 2.96 1bw3A17 PHE 99 HD2 -0.12 -0.02 -0.05 -0.04 7.28 7.05 1bw3A17 PHE 99 HE2 -0.11 -0.00 -0.20 -0.04 7.38 7.02 1bw3A17 PHE 99 HZ 0.02 0.10 -0.09 -0.04 7.32 7.30 1bw3A17 THR 100 H -0.17 0.58 -0.09 -0.55 8.28 8.06 1bw3A17 THR 100 HA -0.46 0.04 0.56 -0.75 4.39 3.78 1bw3A17 THR 100 HB -0.46 -0.03 0.07 -0.04 4.32 3.86 1bw3A17 THR 100 HG23 -0.71 -0.02 -0.03 -0.04 1.22 0.42 1bw3A17 LYS 101 H -0.05 0.11 -0.90 -0.55 8.42 7.03 1bw3A17 LYS 101 HA -0.01 0.23 0.83 -0.75 4.32 4.62 1bw3A17 LYS 101 HB2 0.01 0.15 0.05 -0.04 1.87 2.04 1bw3A17 LYS 101 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 1bw3A17 LYS 101 HG2 0.04 -0.15 -0.46 -0.04 1.46 0.85 1bw3A17 LYS 101 HG3 0.05 0.34 0.02 -0.04 1.46 1.84 1bw3A17 LYS 101 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1bw3A17 LYS 101 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1bw3A17 LYS 101 HE2 0.12 -0.01 -0.07 -0.04 2.99 3.00 1bw3A17 LYS 101 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.03 1bw3A17 ILE 102 H 0.02 0.31 0.03 -0.55 8.25 8.06 1bw3A17 ILE 102 HA 0.02 0.05 0.24 -0.75 4.18 3.74 1bw3A17 ILE 102 HB 0.05 -0.06 -0.01 -0.04 1.89 1.83 1bw3A17 ILE 102 HG12 0.17 0.09 0.05 -0.04 1.49 1.76 1bw3A17 ILE 102 HG13 0.12 0.01 -0.20 -0.04 1.21 1.10 1bw3A17 ILE 102 HG23 0.04 0.05 -0.06 -0.04 0.93 0.92 1bw3A17 ILE 102 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 1bw3A17 ASP 103 H -0.04 0.11 -0.93 -0.55 8.40 6.99 1bw3A17 ASP 103 HA 0.00 0.13 0.89 -0.75 4.63 4.90 1bw3A17 ASP 103 HB2 -0.13 0.14 -0.01 -0.04 2.71 2.68 1bw3A17 ASP 103 HB3 -0.06 -0.35 0.00 -0.04 2.70 2.25 1bw3A17 THR 104 H -0.01 0.14 0.09 -0.55 8.28 7.96 1bw3A17 THR 104 HA -0.01 0.25 0.51 -0.75 4.39 4.38 1bw3A17 THR 104 HB -0.01 0.03 0.19 -0.04 4.32 4.49 1bw3A17 THR 104 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 1bw3A17 ASN 105 H -0.04 -0.03 -1.26 -0.55 8.53 6.65 1bw3A17 ASN 105 HA -0.03 0.18 0.50 -0.75 4.76 4.65 1bw3A17 ASN 105 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 1bw3A17 ASN 105 HB3 -0.02 0.20 -0.16 -0.04 2.79 2.77 1bw3A17 ASN 105 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.98 1bw3A17 ASN 105 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 1bw3A17 GLY 106 H -0.09 0.04 -0.00 -0.55 8.43 7.83 1bw3A17 GLY 106 HA2 -0.33 0.04 0.31 -0.51 4.01 3.52 1bw3A17 GLY 106 HA3 -0.22 0.30 0.63 -0.51 4.01 4.20 1bw3A17 ILE 107 H -0.08 0.11 -0.40 -0.55 8.25 7.33 1bw3A17 ILE 107 HA -0.04 0.08 0.26 -0.75 4.18 3.73 1bw3A17 ILE 107 HB -0.02 -0.07 -0.03 -0.04 1.89 1.74 1bw3A17 ILE 107 HG12 -0.03 -0.08 -0.04 -0.04 1.49 1.30 1bw3A17 ILE 107 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.18 1bw3A17 ILE 107 HG23 0.01 0.03 -0.14 -0.04 0.93 0.78 1bw3A17 ILE 107 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.83 1bw3A17 GLY 108 H -0.06 -0.04 -0.56 -0.55 8.43 7.23 1bw3A17 GLY 108 HA2 0.09 0.05 0.21 -0.51 4.01 3.85 1bw3A17 GLY 108 HA3 0.20 0.05 0.18 -0.51 4.01 3.92 1bw3A17 TYR 109 H -0.19 0.53 -0.48 -0.55 8.29 7.60 1bw3A17 TYR 109 HA -0.66 -0.08 0.26 -0.75 4.56 3.33 1bw3A17 TYR 109 HB2 -0.38 0.02 -0.02 -0.04 3.06 2.63 1bw3A17 TYR 109 HB3 -0.18 0.06 -0.05 -0.04 2.98 2.76 1bw3A17 TYR 109 HD2 -0.26 0.00 -0.15 -0.04 7.15 6.70 1bw3A17 TYR 109 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.67 1bw3A17 GLN 110 H 0.08 0.36 -0.44 -0.55 8.47 7.92 1bw3A17 GLN 110 HA -0.03 0.09 0.72 -0.75 4.36 4.39 1bw3A17 GLN 110 HB2 0.18 -0.04 -0.01 -0.04 2.15 2.24 1bw3A17 GLN 110 HB3 0.07 0.03 0.14 -0.04 2.02 2.23 1bw3A17 GLN 110 HG2 0.07 -0.02 0.01 -0.04 2.40 2.42 1bw3A17 GLN 110 HG3 0.06 0.01 -0.03 -0.04 2.39 2.38 1bw3A17 GLN 110 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1bw3A17 GLN 110 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1bw3A17 GLN 111 H 0.28 0.23 -0.02 -0.55 8.47 8.42 1bw3A17 GLN 111 HA 0.07 -0.07 0.34 -0.75 4.36 3.95 1bw3A17 GLN 111 HB2 0.03 0.29 0.25 -0.04 2.15 2.68 1bw3A17 GLN 111 HB3 0.00 -0.04 0.22 -0.04 2.02 2.16 1bw3A17 GLN 111 HG2 0.06 -0.03 0.04 -0.04 2.40 2.43 1bw3A17 GLN 111 HG3 0.06 -0.03 -0.14 -0.04 2.39 2.24 1bw3A17 GLN 111 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 1bw3A17 GLN 111 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.66 1bw3A17 GLY 112 H 0.28 0.04 -0.01 -0.55 8.43 8.20 1bw3A17 GLY 112 HA2 -0.14 0.19 0.67 -0.51 4.01 4.22 1bw3A17 GLY 112 HA3 0.10 -0.02 0.29 -0.51 4.01 3.87 1bw3A17 HIS 113 H -0.74 0.06 -0.04 -0.55 8.41 7.14 1bw3A17 HIS 113 HA -0.11 0.07 0.37 -0.75 4.63 4.20 1bw3A17 HIS 113 HB2 -0.06 0.03 -0.09 -0.04 3.26 3.10 1bw3A17 HIS 113 HB3 -0.13 -0.03 -0.12 -0.04 3.20 2.88 1bw3A17 HIS 113 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.88 1bw3A17 HIS 113 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.64 1bw3A17 LEU 114 H -0.19 0.23 0.25 -0.55 8.37 8.12 1bw3A17 LEU 114 HA 0.05 0.16 0.80 -0.75 4.35 4.60 1bw3A17 LEU 114 HB2 0.24 0.09 0.08 -0.04 1.64 2.01 1bw3A17 LEU 114 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 1bw3A17 LEU 114 HG 0.08 0.05 0.08 -0.04 1.64 1.81 1bw3A17 LEU 114 HD13 0.10 0.01 0.06 -0.04 0.93 1.05 1bw3A17 LEU 114 HD23 0.26 -0.02 -0.03 -0.04 0.89 1.06 1bw3A17 ASN 115 H 0.04 0.13 0.17 -0.55 8.53 8.32 1bw3A17 ASN 115 HA 0.00 0.26 0.85 -0.75 4.76 5.12 1bw3A17 ASN 115 HB2 0.02 0.05 -0.01 -0.04 2.88 2.89 1bw3A17 ASN 115 HB3 0.02 -0.04 0.18 -0.04 2.79 2.91 1bw3A17 ASN 115 HD21 0.01 0.05 -0.07 -0.04 7.03 6.98 1bw3A17 ASN 115 HD22 0.00 -0.06 0.01 -0.04 7.74 7.66 1bw3A17 VAL 116 H 0.01 0.48 0.31 -0.55 8.24 8.49 1bw3A17 VAL 116 HA 0.03 0.12 0.87 -0.75 4.13 4.39 1bw3A17 VAL 116 HB 0.05 0.13 0.08 -0.04 2.12 2.33 1bw3A17 VAL 116 HG13 0.03 -0.00 -0.34 -0.04 0.97 0.62 1bw3A17 VAL 116 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 1bw3A17 ASN 117 H 0.04 0.79 0.45 -0.55 8.53 9.26 1bw3A17 ASN 117 HA -0.02 0.05 0.91 -0.75 4.76 4.94 1bw3A17 ASN 117 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 1bw3A17 ASN 117 HB3 -0.03 0.12 0.22 -0.04 2.79 3.06 1bw3A17 ASN 117 HD21 0.01 0.09 -0.12 -0.04 7.03 6.97 1bw3A17 ASN 117 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1bw3A17 TYR 118 H -0.21 0.65 0.31 -0.55 8.29 8.48 1bw3A17 TYR 118 HA -0.00 0.28 1.00 -0.75 4.56 5.09 1bw3A17 TYR 118 HB2 -0.06 0.04 -0.02 -0.04 3.06 2.99 1bw3A17 TYR 118 HB3 -0.03 -0.07 -0.34 -0.04 2.98 2.49 1bw3A17 TYR 118 HD2 -0.07 0.01 -0.34 -0.04 7.15 6.71 1bw3A17 TYR 118 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 1bw3A17 GLN 119 H 0.15 0.69 0.38 -0.55 8.47 9.14 1bw3A17 GLN 119 HA 0.19 0.23 0.96 -0.75 4.36 4.98 1bw3A17 GLN 119 HB2 0.11 0.09 0.01 -0.04 2.15 2.31 1bw3A17 GLN 119 HB3 0.08 -0.02 0.10 -0.04 2.02 2.14 1bw3A17 GLN 119 HG2 0.07 0.06 0.00 -0.04 2.40 2.48 1bw3A17 GLN 119 HG3 0.05 -0.01 -0.07 -0.04 2.39 2.32 1bw3A17 GLN 119 HE21 -0.02 -0.04 -0.14 -0.04 6.97 6.74 1bw3A17 GLN 119 HE22 0.02 0.01 -0.19 -0.04 7.69 7.50 1bw3A17 PHE 120 H 0.55 0.22 0.18 -0.55 8.34 8.73 1bw3A17 PHE 120 HA 0.09 0.08 0.69 -0.75 4.62 4.72 1bw3A17 PHE 120 HB2 0.05 -0.05 0.15 -0.04 3.15 3.25 1bw3A17 PHE 120 HB3 0.04 0.00 0.13 -0.04 3.06 3.19 1bw3A17 PHE 120 HD2 0.07 0.02 0.15 -0.04 7.28 7.48 1bw3A17 PHE 120 HE2 0.09 0.08 0.11 -0.04 7.38 7.61 1bw3A17 PHE 120 HZ 0.08 -0.00 -0.13 -0.04 7.32 7.22 1bw3A17 VAL 121 H 0.14 0.85 0.45 -0.55 8.24 9.13 1bw3A17 VAL 121 HA 0.11 0.05 0.56 -0.75 4.13 4.10 1bw3A17 VAL 121 HB 0.10 -0.03 -0.39 -0.04 2.12 1.76 1bw3A17 VAL 121 HG13 0.11 0.03 -0.30 -0.04 0.97 0.77 1bw3A17 VAL 121 HG23 0.08 0.01 0.06 -0.04 0.95 1.06 1bw3A17 ASP 122 H 0.08 0.15 0.12 -0.55 8.40 8.21 1bw3A17 ASP 122 HA 0.07 0.13 0.77 -0.75 4.63 4.85 1bw3A17 ASP 122 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 1bw3A17 ASP 122 HB3 0.06 0.05 0.04 -0.04 2.70 2.81 1bw3A17 CYS 123 H 0.07 0.12 0.10 -0.55 8.50 8.25 1bw3A17 CYS 123 HA 0.25 0.19 0.55 -0.75 4.58 4.81 1bw3A17 CYS 123 HB2 0.09 -0.06 -0.00 -0.04 2.97 2.96 1bw3A17 CYS 123 HB3 -0.05 0.04 -0.12 -0.04 2.97 2.80 1bw3A17 ARG 124 H 0.05 -0.09 -0.07 -0.55 8.46 7.80 1bw3A17 ARG 124 HA 0.03 0.01 0.26 -0.75 4.34 3.88 1bw3A17 ARG 124 HB2 0.08 0.21 -0.09 -0.04 1.90 2.06 1bw3A17 ARG 124 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1bw3A17 ARG 124 HG2 0.04 -0.01 -0.05 -0.04 1.67 1.61 1bw3A17 ARG 124 HG3 0.07 -0.06 -0.39 -0.04 1.67 1.25 1bw3A17 ARG 124 HD2 0.07 0.05 -0.11 -0.04 3.22 3.19 1bw3A17 ARG 124 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 1bw3A17 ASP 125 H 0.02 -0.02 -0.10 -0.55 8.40 7.76 1bw3A17 ASP 125 HA 0.05 0.24 0.39 -0.75 4.63 4.55 1bw3A17 ASP 125 HB2 0.26 -0.01 -0.08 -0.04 2.71 2.84 1bw3A17 ASP 125 HB3 0.07 -0.01 0.03 -0.04 2.70 2.75