============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 10 0.900 25.686 -5.083 0.782 -99.200 -91.000 PHE 19 1.000 4.066 -7.750 2.396 -99.200 -91.000 TYR 20 0.840 4.947 -14.287 6.843 -99.200 -91.000 TYR 26 0.840 11.291 -4.452 8.124 -99.200 -91.000 PHE 29 1.000 8.631 -2.782 3.604 -99.200 -91.000 PHE 32 1.000 -5.889 -4.039 8.916 -99.200 -91.000 TRP 35 1.040 2.590 3.897 9.422 -99.200 -91.000 TRP6 35 1.020 4.211 5.485 10.060 -99.200 -91.000 TRP 44 1.040 -8.169 9.276 2.013 -99.200 -91.000 TRP6 44 1.020 -10.389 8.500 1.841 -99.200 -91.000 HIS 49 0.900 -10.283 3.542 6.821 -99.200 -91.000 TYR 50 0.840 -8.394 7.266 -2.756 -99.200 -91.000 PHE 51 1.000 -8.192 -1.673 -3.111 -99.200 -91.000 PHE 56 1.000 -18.062 -1.160 -2.002 -99.200 -91.000 TYR 61 0.840 -21.101 0.640 1.824 -99.200 -91.000 TRP 89 1.040 -13.022 -3.948 -7.878 -99.200 -91.000 TRP6 89 1.020 -11.817 -2.411 -6.555 -99.200 -91.000 PHE 105 1.000 5.947 3.256 1.008 -99.200 -91.000 HIS 108 0.900 4.119 9.651 7.313 -99.200 -91.000 HIS 126 0.900 4.341 -18.375 1.500 -99.200 -91.000 TYR 132 0.840 -8.422 -9.528 -4.312 -99.200 -91.000 TRP 133 1.040 -4.777 -6.861 -3.067 -99.200 -91.000 TRP6 133 1.020 -4.274 -5.873 -5.152 -99.200 -91.000 HIS 138 0.900 -2.624 -20.620 -3.609 -99.200 -91.000 TYR 147 0.840 5.539 -6.173 -11.534 -99.200 -91.000 HIS 163 0.900 19.250 16.240 -9.919 -99.200 -91.000 HIS 164 0.900 12.116 19.286 -12.512 -99.200 -91.000 HIS 165 0.900 8.733 14.896 -5.736 -99.200 -91.000 HIS 166 0.900 5.097 15.521 -10.417 -99.200 -91.000 HIS 167 0.900 5.515 25.150 -8.510 -99.200 -91.000 HIS 168 0.900 1.939 24.059 -6.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3wA16 MET 1 HA -0.01 -0.02 0.16 -0.75 4.52 3.90 2b3wA16 MET 1 HB2 -0.02 -0.05 -0.09 -0.04 2.15 1.95 2b3wA16 MET 1 HB3 0.02 0.03 -0.06 -0.04 2.03 1.97 2b3wA16 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.62 2b3wA16 MET 1 HG3 -0.03 0.00 0.01 -0.04 2.56 2.50 2b3wA16 MET 1 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2b3wA16 PRO 2 HA 0.02 0.08 0.61 -0.51 4.44 4.65 2b3wA16 PRO 2 HB2 0.04 -0.01 0.05 -0.04 2.28 2.32 2b3wA16 PRO 2 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 2b3wA16 PRO 2 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2b3wA16 PRO 2 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2b3wA16 PRO 2 HD2 0.03 0.04 0.14 -0.04 3.68 3.85 2b3wA16 PRO 2 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 2b3wA16 VAL 3 H 0.06 0.22 0.17 -0.55 8.24 8.13 2b3wA16 VAL 3 HA 0.19 -0.01 0.35 -0.75 4.13 3.90 2b3wA16 VAL 3 HB 0.14 -0.02 0.14 -0.04 2.12 2.35 2b3wA16 VAL 3 HG13 0.31 -0.02 -0.16 -0.04 0.97 1.06 2b3wA16 VAL 3 HG23 0.15 0.04 0.07 -0.04 0.95 1.17 2b3wA16 ARG 4 H 0.14 0.12 0.09 -0.55 8.46 8.26 2b3wA16 ARG 4 HA 0.07 0.21 0.85 -0.75 4.34 4.71 2b3wA16 ARG 4 HB2 0.10 -0.10 0.15 -0.04 1.90 2.00 2b3wA16 ARG 4 HB3 0.07 -0.02 -0.06 -0.04 1.80 1.76 2b3wA16 ARG 4 HG2 0.05 0.01 -0.11 -0.04 1.67 1.58 2b3wA16 ARG 4 HG3 0.07 0.36 -0.24 -0.04 1.67 1.82 2b3wA16 ARG 4 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 2b3wA16 ARG 4 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2b3wA16 ALA 5 H 0.06 0.24 -0.06 -0.55 8.40 8.09 2b3wA16 ALA 5 HA 0.03 0.06 0.60 -0.75 4.34 4.27 2b3wA16 ALA 5 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2b3wA16 GLN 6 H 0.13 0.20 0.16 -0.55 8.47 8.42 2b3wA16 GLN 6 HA 0.05 -0.02 0.23 -0.75 4.36 3.87 2b3wA16 GLN 6 HB2 0.16 -0.01 0.09 -0.04 2.15 2.36 2b3wA16 GLN 6 HB3 0.27 0.02 0.10 -0.04 2.02 2.37 2b3wA16 GLN 6 HG2 -0.27 -0.03 -0.07 -0.04 2.40 1.98 2b3wA16 GLN 6 HG3 -0.01 0.03 -0.39 -0.04 2.39 1.98 2b3wA16 GLN 6 HE21 -0.16 -0.04 -0.02 -0.04 6.97 6.70 2b3wA16 GLN 6 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.58 2b3wA16 ARG 7 H 0.03 0.10 0.11 -0.55 8.46 8.15 2b3wA16 ARG 7 HA 0.03 0.20 0.76 -0.75 4.34 4.58 2b3wA16 ARG 7 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 2b3wA16 ARG 7 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2b3wA16 ARG 7 HG2 0.02 0.04 -0.04 -0.04 1.67 1.64 2b3wA16 ARG 7 HG3 0.03 0.16 -0.06 -0.04 1.67 1.75 2b3wA16 ARG 7 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2b3wA16 ARG 7 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2b3wA16 ILE 8 H 0.04 0.31 0.03 -0.55 8.25 8.09 2b3wA16 ILE 8 HA 0.01 -0.01 0.63 -0.75 4.18 4.06 2b3wA16 ILE 8 HB 0.03 0.16 0.10 -0.04 1.89 2.14 2b3wA16 ILE 8 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.30 2b3wA16 ILE 8 HG13 0.10 0.05 -0.10 -0.04 1.21 1.21 2b3wA16 ILE 8 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 2b3wA16 ILE 8 HD13 0.13 0.03 -0.14 -0.04 0.88 0.86 2b3wA16 GLN 9 H 0.02 0.12 0.15 -0.55 8.47 8.21 2b3wA16 GLN 9 HA 0.03 0.07 0.34 -0.75 4.36 4.05 2b3wA16 GLN 9 HB2 0.04 -0.05 0.19 -0.04 2.15 2.28 2b3wA16 GLN 9 HB3 0.06 0.02 0.00 -0.04 2.02 2.07 2b3wA16 GLN 9 HG2 0.02 -0.03 0.05 -0.04 2.40 2.40 2b3wA16 GLN 9 HG3 0.03 0.01 0.04 -0.04 2.39 2.42 2b3wA16 GLN 9 HE21 0.01 -0.06 0.07 -0.04 6.97 6.96 2b3wA16 GLN 9 HE22 0.01 0.08 0.10 -0.04 7.69 7.83 2b3wA16 HIS 10 H 0.09 0.10 -0.04 -0.55 8.41 8.01 2b3wA16 HIS 10 HA 0.00 0.18 0.69 -0.75 4.63 4.74 2b3wA16 HIS 10 HB2 0.00 -0.03 -0.31 -0.04 3.26 2.89 2b3wA16 HIS 10 HB3 0.00 -0.04 -0.02 -0.04 3.20 3.10 2b3wA16 HIS 10 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 2b3wA16 HIS 10 HE1 -0.00 -0.05 0.04 -0.04 7.75 7.69 2b3wA16 VAL 11 H -0.13 0.21 0.11 -0.55 8.24 7.87 2b3wA16 VAL 11 HA 0.04 0.10 0.61 -0.75 4.13 4.13 2b3wA16 VAL 11 HB 0.01 -0.13 -0.02 -0.04 2.12 1.94 2b3wA16 VAL 11 HG13 -0.01 0.07 -0.06 -0.04 0.97 0.94 2b3wA16 VAL 11 HG23 -0.06 0.01 0.07 -0.04 0.95 0.93 2b3wA16 MET 12 H 0.03 0.15 0.00 -0.55 8.47 8.11 2b3wA16 MET 12 HA 0.06 0.19 0.47 -0.75 4.52 4.48 2b3wA16 MET 12 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 2b3wA16 MET 12 HB3 0.02 0.03 0.10 -0.04 2.03 2.13 2b3wA16 MET 12 HG2 0.03 0.07 -0.05 -0.04 2.63 2.63 2b3wA16 MET 12 HG3 0.03 -0.03 0.04 -0.04 2.56 2.56 2b3wA16 MET 12 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 2b3wA16 GLN 13 H 0.08 0.39 -0.53 -0.55 8.47 7.87 2b3wA16 GLN 13 HA 0.03 0.07 0.29 -0.75 4.36 4.00 2b3wA16 GLN 13 HB2 0.02 0.16 0.03 -0.04 2.15 2.32 2b3wA16 GLN 13 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2b3wA16 GLN 13 HG2 0.04 0.00 -0.09 -0.04 2.40 2.31 2b3wA16 GLN 13 HG3 0.02 -0.00 -0.04 -0.04 2.39 2.33 2b3wA16 GLN 13 HE21 0.05 0.00 0.01 -0.04 6.97 6.99 2b3wA16 GLN 13 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2b3wA16 ASP 14 H 0.01 0.26 0.17 -0.55 8.40 8.29 2b3wA16 ASP 14 HA -0.00 0.27 0.87 -0.75 4.63 5.02 2b3wA16 ASP 14 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.65 2b3wA16 ASP 14 HB3 -0.00 -0.03 0.21 -0.04 2.70 2.84 2b3wA16 THR 15 H 0.00 0.19 -0.30 -0.55 8.28 7.62 2b3wA16 THR 15 HA -0.00 0.18 0.83 -0.75 4.39 4.65 2b3wA16 THR 15 HB 0.01 -0.01 -0.01 -0.04 4.32 4.28 2b3wA16 THR 15 HG23 0.00 0.01 -0.15 -0.04 1.22 1.05 2b3wA16 ILE 16 H -0.01 0.18 0.16 -0.55 8.25 8.03 2b3wA16 ILE 16 HA -0.03 0.25 1.07 -0.75 4.18 4.72 2b3wA16 ILE 16 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 2b3wA16 ILE 16 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 2b3wA16 ILE 16 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.99 2b3wA16 ILE 16 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.63 2b3wA16 ILE 16 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2b3wA16 ILE 17 H -0.04 0.77 0.22 -0.55 8.25 8.66 2b3wA16 ILE 17 HA -0.02 0.13 0.87 -0.75 4.18 4.40 2b3wA16 ILE 17 HB -0.12 -0.01 0.13 -0.04 1.89 1.86 2b3wA16 ILE 17 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.30 2b3wA16 ILE 17 HG13 -0.04 -0.02 -0.24 -0.04 1.21 0.88 2b3wA16 ILE 17 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 2b3wA16 ILE 17 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 2b3wA16 ASN 18 H -0.05 0.22 0.12 -0.55 8.53 8.27 2b3wA16 ASN 18 HA -0.29 0.56 1.07 -0.75 4.76 5.35 2b3wA16 ASN 18 HB2 -0.13 0.00 0.13 -0.04 2.88 2.84 2b3wA16 ASN 18 HB3 -0.35 -0.14 0.04 -0.04 2.79 2.31 2b3wA16 ASN 18 HD21 -0.14 -0.03 -0.39 -0.04 7.03 6.43 2b3wA16 ASN 18 HD22 -0.09 -0.04 -0.22 -0.04 7.74 7.34 2b3wA16 PHE 19 H -0.81 0.15 0.18 -0.55 8.34 7.31 2b3wA16 PHE 19 HA -0.18 0.22 0.84 -0.75 4.62 4.75 2b3wA16 PHE 19 HB2 -0.04 0.09 -0.06 -0.04 3.15 3.10 2b3wA16 PHE 19 HB3 -0.17 0.07 -0.10 -0.04 3.06 2.82 2b3wA16 PHE 19 HD2 -0.11 0.08 -0.18 -0.04 7.28 7.03 2b3wA16 PHE 19 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 2b3wA16 PHE 19 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2b3wA16 TYR 20 H 0.19 0.27 0.05 -0.55 8.29 8.25 2b3wA16 TYR 20 HA 0.06 0.05 0.92 -0.75 4.56 4.84 2b3wA16 TYR 20 HB2 0.08 0.03 0.08 -0.04 3.06 3.22 2b3wA16 TYR 20 HB3 0.05 -0.02 -0.02 -0.04 2.98 2.95 2b3wA16 TYR 20 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.04 2b3wA16 TYR 20 HE2 -0.01 0.26 0.05 -0.04 6.85 7.11 2b3wA16 SER 21 H 0.21 0.07 0.06 -0.55 8.46 8.26 2b3wA16 SER 21 HA 0.17 0.02 0.27 -0.75 4.49 4.19 2b3wA16 SER 21 HB2 0.14 0.00 -0.12 -0.04 3.95 3.93 2b3wA16 SER 21 HB3 0.17 0.19 -0.02 -0.04 3.93 4.23 2b3wA16 THR 22 H 0.20 0.05 0.14 -0.55 8.28 8.12 2b3wA16 THR 22 HA 0.16 0.25 0.86 -0.75 4.39 4.91 2b3wA16 THR 22 HB 0.14 0.10 -0.09 -0.04 4.32 4.43 2b3wA16 THR 22 HG23 0.23 0.01 -0.20 -0.04 1.22 1.22 2b3wA16 SER 23 H 0.15 0.01 0.09 -0.55 8.46 8.16 2b3wA16 SER 23 HA 0.12 0.01 0.40 -0.75 4.49 4.26 2b3wA16 SER 23 HB2 0.18 0.16 -0.03 -0.04 3.95 4.23 2b3wA16 SER 23 HB3 0.15 -0.03 0.02 -0.04 3.93 4.03 2b3wA16 ASP 24 H 0.16 0.75 0.41 -0.55 8.40 9.18 2b3wA16 ASP 24 HA 0.12 0.27 0.83 -0.75 4.63 5.09 2b3wA16 ASP 24 HB2 0.16 0.07 -0.09 -0.04 2.71 2.81 2b3wA16 ASP 24 HB3 0.23 -0.06 0.03 -0.04 2.70 2.86 2b3wA16 ASP 25 H 0.14 0.22 0.18 -0.55 8.40 8.39 2b3wA16 ASP 25 HA 0.20 0.17 0.56 -0.75 4.63 4.81 2b3wA16 ASP 25 HB2 0.13 0.07 0.11 -0.04 2.71 2.98 2b3wA16 ASP 25 HB3 0.15 0.02 0.12 -0.04 2.70 2.95 2b3wA16 TYR 26 H 0.25 0.05 -0.04 -0.55 8.29 8.00 2b3wA16 TYR 26 HA 0.08 0.18 0.55 -0.75 4.56 4.61 2b3wA16 TYR 26 HB2 0.09 0.04 0.11 -0.04 3.06 3.26 2b3wA16 TYR 26 HB3 0.11 -0.03 0.04 -0.04 2.98 3.06 2b3wA16 TYR 26 HD2 0.12 -0.01 -0.02 -0.04 7.15 7.20 2b3wA16 TYR 26 HE2 0.10 0.05 -0.04 -0.04 6.85 6.92 2b3wA16 GLY 27 H 0.16 0.17 -1.04 -0.55 8.43 7.18 2b3wA16 GLY 27 HA2 0.09 0.04 0.45 -0.51 4.01 4.08 2b3wA16 GLY 27 HA3 0.13 0.45 0.43 -0.51 4.01 4.50 2b3wA16 ASP 28 H -0.07 0.23 -0.70 -0.55 8.40 7.31 2b3wA16 ASP 28 HA -0.14 0.03 0.29 -0.75 4.63 4.06 2b3wA16 ASP 28 HB2 -0.42 0.10 0.08 -0.04 2.71 2.44 2b3wA16 ASP 28 HB3 -0.52 0.01 -0.03 -0.04 2.70 2.11 2b3wA16 PHE 29 H -0.12 0.14 -0.68 -0.55 8.34 7.13 2b3wA16 PHE 29 HA -0.20 0.06 0.34 -0.75 4.62 4.07 2b3wA16 PHE 29 HB2 -0.55 0.00 -0.04 -0.04 3.15 2.52 2b3wA16 PHE 29 HB3 -0.73 -0.06 -0.01 -0.04 3.06 2.22 2b3wA16 PHE 29 HD2 -0.39 0.07 0.02 -0.04 7.28 6.94 2b3wA16 PHE 29 HE2 -0.52 0.02 -0.01 -0.04 7.38 6.83 2b3wA16 PHE 29 HZ -0.13 0.16 -0.14 -0.04 7.32 7.16 2b3wA16 SER 30 H -0.10 0.69 -0.26 -0.55 8.46 8.26 2b3wA16 SER 30 HA -0.12 0.01 0.66 -0.75 4.49 4.30 2b3wA16 SER 30 HB2 0.09 0.21 0.05 -0.04 3.95 4.26 2b3wA16 SER 30 HB3 0.09 0.05 0.08 -0.04 3.93 4.11 2b3wA16 ASN 31 H -0.03 0.16 0.15 -0.55 8.53 8.27 2b3wA16 ASN 31 HA -0.05 0.27 0.47 -0.75 4.76 4.69 2b3wA16 ASN 31 HB2 -0.12 -0.03 0.09 -0.04 2.88 2.79 2b3wA16 ASN 31 HB3 -0.08 -0.12 0.16 -0.04 2.79 2.71 2b3wA16 ASN 31 HD21 -0.16 -0.07 0.08 -0.04 7.03 6.85 2b3wA16 ASN 31 HD22 -0.13 0.05 0.01 -0.04 7.74 7.63 2b3wA16 PHE 32 H 0.18 0.03 -0.68 -0.55 8.34 7.32 2b3wA16 PHE 32 HA 0.04 0.12 0.72 -0.75 4.62 4.74 2b3wA16 PHE 32 HB2 0.05 -0.04 -0.04 -0.04 3.15 3.08 2b3wA16 PHE 32 HB3 0.06 -0.00 -0.12 -0.04 3.06 2.97 2b3wA16 PHE 32 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.22 2b3wA16 PHE 32 HE2 0.04 0.00 -0.14 -0.04 7.38 7.24 2b3wA16 PHE 32 HZ 0.05 -0.05 -0.04 -0.04 7.32 7.24 2b3wA16 ALA 33 H 0.09 0.33 -0.29 -0.55 8.40 7.98 2b3wA16 ALA 33 HA 0.04 -0.01 0.49 -0.75 4.34 4.11 2b3wA16 ALA 33 HB3 0.23 0.04 0.03 -0.04 1.41 1.67 2b3wA16 ALA 34 H -0.05 0.08 0.09 -0.55 8.40 7.98 2b3wA16 ALA 34 HA -0.05 0.29 0.47 -0.75 4.34 4.29 2b3wA16 ALA 34 HB3 -0.15 -0.02 0.20 -0.04 1.41 1.40 2b3wA16 TRP 35 H 0.18 0.60 -0.10 -0.55 7.97 8.10 2b3wA16 TRP 35 HA -0.13 0.19 0.92 -0.75 4.62 4.85 2b3wA16 TRP 35 HB2 -0.20 -0.01 0.03 -0.04 3.23 3.01 2b3wA16 TRP 35 HB3 -0.31 0.06 -0.07 -0.04 3.23 2.87 2b3wA16 TRP 35 HD1 -0.15 -0.11 -0.28 -0.04 7.22 6.64 2b3wA16 TRP 35 HE1 -0.11 -0.04 -0.06 -0.04 10.20 9.95 2b3wA16 TRP 35 HE3 -0.96 0.10 0.01 -0.04 7.59 6.69 2b3wA16 TRP 35 HZ2 -0.10 -0.04 -0.02 -0.04 7.44 7.24 2b3wA16 TRP 35 HZ3 -0.33 -0.03 0.01 -0.04 7.13 6.74 2b3wA16 TRP 35 HH2 -0.09 -0.07 -0.02 -0.04 7.19 6.97 2b3wA16 PRO 36 HA 0.10 0.29 0.44 -0.51 4.44 4.76 2b3wA16 PRO 36 HB2 0.09 -0.01 -0.08 -0.04 2.28 2.25 2b3wA16 PRO 36 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2b3wA16 PRO 36 HG2 0.24 -0.01 0.11 -0.04 2.03 2.32 2b3wA16 PRO 36 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 2b3wA16 PRO 36 HD2 -0.07 0.03 0.24 -0.04 3.68 3.84 2b3wA16 PRO 36 HD3 -0.13 0.23 0.14 -0.04 3.65 3.85 2b3wA16 ILE 37 H 0.17 0.63 0.36 -0.55 8.25 8.85 2b3wA16 ILE 37 HA 0.12 0.24 0.88 -0.75 4.18 4.66 2b3wA16 ILE 37 HB 0.03 -0.06 -0.10 -0.04 1.89 1.72 2b3wA16 ILE 37 HG12 0.17 0.15 0.02 -0.04 1.49 1.79 2b3wA16 ILE 37 HG13 0.20 -0.10 -0.08 -0.04 1.21 1.19 2b3wA16 ILE 37 HG23 0.01 0.06 -0.13 -0.04 0.93 0.83 2b3wA16 ILE 37 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 2b3wA16 LYS 38 H 0.05 0.25 0.05 -0.55 8.42 8.23 2b3wA16 LYS 38 HA 0.09 0.33 0.90 -0.75 4.32 4.89 2b3wA16 LYS 38 HB2 0.02 0.04 -0.05 -0.04 1.87 1.84 2b3wA16 LYS 38 HB3 0.02 -0.00 0.19 -0.04 1.79 1.95 2b3wA16 LYS 38 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 2b3wA16 LYS 38 HG3 0.02 -0.14 -0.25 -0.04 1.46 1.04 2b3wA16 LYS 38 HD2 0.01 0.10 -0.54 -0.04 1.69 1.22 2b3wA16 LYS 38 HD3 -0.00 0.02 -0.21 -0.04 1.68 1.44 2b3wA16 LYS 38 HE2 -0.01 -0.08 -0.49 -0.04 2.99 2.37 2b3wA16 LYS 38 HE3 -0.03 0.02 -0.25 -0.04 2.99 2.68 2b3wA16 VAL 39 H 0.26 0.88 0.25 -0.55 8.24 9.09 2b3wA16 VAL 39 HA -0.07 0.14 0.95 -0.75 4.13 4.40 2b3wA16 VAL 39 HB -0.31 0.06 0.06 -0.04 2.12 1.89 2b3wA16 VAL 39 HG13 -1.11 -0.00 -0.15 -0.04 0.97 -0.33 2b3wA16 VAL 39 HG23 -0.27 -0.01 -0.25 -0.04 0.95 0.38 2b3wA16 ASP 40 H -0.02 0.22 0.15 -0.55 8.40 8.19 2b3wA16 ASP 40 HA 0.03 0.04 0.31 -0.75 4.63 4.25 2b3wA16 ASP 40 HB2 0.17 0.17 -0.21 -0.04 2.71 2.80 2b3wA16 ASP 40 HB3 0.12 0.03 0.19 -0.04 2.70 2.99 2b3wA16 GLY 41 H 0.03 0.05 -0.45 -0.55 8.43 7.51 2b3wA16 GLY 41 HA2 0.00 0.01 0.16 -0.51 4.01 3.67 2b3wA16 GLY 41 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 2b3wA16 LYS 42 H 0.09 0.26 -0.45 -0.55 8.42 7.77 2b3wA16 LYS 42 HA -0.10 0.17 0.91 -0.75 4.32 4.54 2b3wA16 LYS 42 HB2 0.11 0.11 0.00 -0.04 1.87 2.05 2b3wA16 LYS 42 HB3 -0.47 0.03 -0.05 -0.04 1.79 1.26 2b3wA16 LYS 42 HG2 -0.09 0.02 -0.12 -0.04 1.46 1.23 2b3wA16 LYS 42 HG3 0.04 0.06 -0.44 -0.04 1.46 1.08 2b3wA16 LYS 42 HD2 0.22 -0.01 -0.08 -0.04 1.69 1.78 2b3wA16 LYS 42 HD3 -0.16 -0.00 -0.06 -0.04 1.68 1.42 2b3wA16 LYS 42 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.93 2b3wA16 LYS 42 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2b3wA16 THR 43 H -0.20 0.17 0.11 -0.55 8.28 7.81 2b3wA16 THR 43 HA 0.02 0.34 0.90 -0.75 4.39 4.89 2b3wA16 THR 43 HB -0.12 -0.01 0.13 -0.04 4.32 4.28 2b3wA16 THR 43 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 2b3wA16 TRP 44 H 0.27 0.74 0.37 -0.55 7.97 8.79 2b3wA16 TRP 44 HA -0.04 0.29 0.91 -0.75 4.62 5.03 2b3wA16 TRP 44 HB2 0.02 -0.07 0.09 -0.04 3.23 3.23 2b3wA16 TRP 44 HB3 0.09 0.01 0.05 -0.04 3.23 3.33 2b3wA16 TRP 44 HD1 -0.09 0.04 -0.02 -0.04 7.22 7.12 2b3wA16 TRP 44 HE1 -0.09 0.19 -0.03 -0.04 10.20 10.24 2b3wA16 TRP 44 HE3 0.15 0.00 -0.12 -0.04 7.59 7.58 2b3wA16 TRP 44 HZ2 0.24 -0.00 -0.08 -0.04 7.44 7.56 2b3wA16 TRP 44 HZ3 0.15 0.10 -0.29 -0.04 7.13 7.04 2b3wA16 TRP 44 HH2 0.15 0.00 -0.08 -0.04 7.19 7.21 2b3wA16 PRO 45 HA 0.02 0.06 0.25 -0.51 4.44 4.26 2b3wA16 PRO 45 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 2b3wA16 PRO 45 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2b3wA16 PRO 45 HG2 -0.34 0.16 0.11 -0.04 2.03 1.92 2b3wA16 PRO 45 HG3 -0.14 0.02 0.06 -0.04 2.03 1.93 2b3wA16 PRO 45 HD2 -0.12 0.09 0.19 -0.04 3.68 3.79 2b3wA16 PRO 45 HD3 -0.13 0.26 0.30 -0.04 3.65 4.04 2b3wA16 THR 46 H 0.30 0.13 -0.42 -0.55 8.28 7.75 2b3wA16 THR 46 HA 0.13 0.28 0.45 -0.75 4.39 4.51 2b3wA16 THR 46 HB 0.21 -0.28 -0.09 -0.04 4.32 4.12 2b3wA16 THR 46 HG23 -0.01 0.07 -0.08 -0.04 1.22 1.16 2b3wA16 SER 47 H 0.08 0.39 0.18 -0.55 8.46 8.56 2b3wA16 SER 47 HA 0.04 0.08 0.43 -0.75 4.49 4.28 2b3wA16 SER 47 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 2b3wA16 SER 47 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.87 2b3wA16 GLU 48 H 0.10 0.29 -0.15 -0.55 8.60 8.29 2b3wA16 GLU 48 HA 0.15 0.04 0.28 -0.75 4.29 4.00 2b3wA16 GLU 48 HB2 0.13 0.01 0.00 -0.04 2.09 2.19 2b3wA16 GLU 48 HB3 0.10 0.04 -0.03 -0.04 1.99 2.06 2b3wA16 GLU 48 HG2 0.09 0.04 -0.27 -0.04 2.34 2.15 2b3wA16 GLU 48 HG3 0.22 -0.01 -0.03 -0.04 2.34 2.48 2b3wA16 HIS 49 H 0.23 0.25 -0.55 -0.55 8.41 7.79 2b3wA16 HIS 49 HA 0.19 0.06 0.36 -0.75 4.63 4.48 2b3wA16 HIS 49 HB2 0.37 0.14 0.13 -0.04 3.26 3.86 2b3wA16 HIS 49 HB3 0.65 0.11 -0.05 -0.04 3.20 3.87 2b3wA16 HIS 49 HD2 0.18 0.30 0.12 -0.04 6.97 7.52 2b3wA16 HIS 49 HE1 0.05 -0.06 -0.53 -0.04 7.75 7.18 2b3wA16 TYR 50 H 0.04 0.30 -0.13 -0.55 8.29 7.94 2b3wA16 TYR 50 HA -1.15 0.12 0.47 -0.75 4.56 3.25 2b3wA16 TYR 50 HB2 -1.76 0.03 0.06 -0.04 3.06 1.35 2b3wA16 TYR 50 HB3 -0.48 0.07 0.10 -0.04 2.98 2.62 2b3wA16 TYR 50 HD2 -0.93 0.04 -0.08 -0.04 7.15 6.14 2b3wA16 TYR 50 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.74 2b3wA16 PHE 51 H 0.12 0.51 -0.14 -0.55 8.34 8.28 2b3wA16 PHE 51 HA -0.09 0.02 0.33 -0.75 4.62 4.12 2b3wA16 PHE 51 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.12 2b3wA16 PHE 51 HB3 0.03 0.03 0.09 -0.04 3.06 3.17 2b3wA16 PHE 51 HD2 0.10 -0.01 -0.09 -0.04 7.28 7.24 2b3wA16 PHE 51 HE2 0.31 0.11 0.05 -0.04 7.38 7.81 2b3wA16 PHE 51 HZ 0.55 -0.03 -0.01 -0.04 7.32 7.79 2b3wA16 GLN 52 H 0.11 0.69 -0.18 -0.55 8.47 8.55 2b3wA16 GLN 52 HA -0.24 0.03 0.40 -0.75 4.36 3.80 2b3wA16 GLN 52 HB2 0.10 0.21 0.10 -0.04 2.15 2.51 2b3wA16 GLN 52 HB3 0.07 0.04 -0.05 -0.04 2.02 2.04 2b3wA16 GLN 52 HG2 0.13 0.11 -0.01 -0.04 2.40 2.59 2b3wA16 GLN 52 HG3 0.11 -0.02 0.08 -0.04 2.39 2.53 2b3wA16 GLN 52 HE21 0.20 0.14 -0.06 -0.04 6.97 7.21 2b3wA16 GLN 52 HE22 0.33 -0.08 -0.09 -0.04 7.69 7.81 2b3wA16 ALA 53 H -0.08 0.31 -0.42 -0.55 8.40 7.67 2b3wA16 ALA 53 HA 0.07 0.02 0.50 -0.75 4.34 4.17 2b3wA16 ALA 53 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 2b3wA16 GLN 54 H -0.38 0.56 -0.13 -0.55 8.47 7.99 2b3wA16 GLN 54 HA -0.16 0.10 0.48 -0.75 4.36 4.03 2b3wA16 GLN 54 HB2 -0.36 0.07 0.07 -0.04 2.15 1.89 2b3wA16 GLN 54 HB3 -0.16 -0.10 0.05 -0.04 2.02 1.77 2b3wA16 GLN 54 HG2 -0.96 0.09 0.03 -0.04 2.40 1.52 2b3wA16 GLN 54 HG3 -0.81 -0.08 -0.01 -0.04 2.39 1.45 2b3wA16 GLN 54 HE21 -0.13 0.01 -0.07 -0.04 6.97 6.74 2b3wA16 GLN 54 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 2b3wA16 LYS 55 H -0.42 0.18 -0.62 -0.55 8.42 7.01 2b3wA16 LYS 55 HA -1.23 -0.07 0.44 -0.75 4.32 2.69 2b3wA16 LYS 55 HB2 -1.05 0.10 0.15 -0.04 1.87 1.02 2b3wA16 LYS 55 HB3 -1.04 0.32 0.16 -0.04 1.79 1.18 2b3wA16 LYS 55 HG2 -1.88 -0.04 -0.13 -0.04 1.46 -0.63 2b3wA16 LYS 55 HG3 -2.79 -0.09 0.07 -0.04 1.46 -1.39 2b3wA16 LYS 55 HD2 -0.52 -0.06 -0.01 -0.04 1.69 1.05 2b3wA16 LYS 55 HD3 -0.87 0.06 0.04 -0.04 1.68 0.87 2b3wA16 LYS 55 HE2 -0.59 -0.03 0.01 -0.04 2.99 2.34 2b3wA16 LYS 55 HE3 -0.42 -0.08 0.01 -0.04 2.99 2.46 2b3wA16 PHE 56 H -0.25 0.35 -0.34 -0.55 8.34 7.54 2b3wA16 PHE 56 HA -0.17 0.16 0.89 -0.75 4.62 4.75 2b3wA16 PHE 56 HB2 0.01 0.07 0.03 -0.04 3.15 3.23 2b3wA16 PHE 56 HB3 0.01 -0.13 0.10 -0.04 3.06 3.00 2b3wA16 PHE 56 HD2 -0.08 0.22 -0.09 -0.04 7.28 7.28 2b3wA16 PHE 56 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.18 2b3wA16 PHE 56 HZ 0.00 0.05 0.04 -0.04 7.32 7.38 2b3wA16 LEU 57 H 0.12 0.29 0.06 -0.55 8.37 8.29 2b3wA16 LEU 57 HA 0.04 0.28 0.77 -0.75 4.35 4.68 2b3wA16 LEU 57 HB2 0.03 -0.02 0.13 -0.04 1.64 1.75 2b3wA16 LEU 57 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.53 2b3wA16 LEU 57 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 2b3wA16 LEU 57 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2b3wA16 LEU 57 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 2b3wA16 ASP 58 H 0.13 0.14 -0.19 -0.55 8.40 7.93 2b3wA16 ASP 58 HA 0.04 0.17 0.88 -0.75 4.63 4.96 2b3wA16 ASP 58 HB2 0.00 0.10 0.08 -0.04 2.71 2.86 2b3wA16 ASP 58 HB3 0.06 0.01 0.15 -0.04 2.70 2.87 2b3wA16 GLU 59 H 0.04 0.23 0.15 -0.55 8.60 8.48 2b3wA16 GLU 59 HA 0.07 0.16 0.22 -0.75 4.29 3.98 2b3wA16 GLU 59 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2b3wA16 GLU 59 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 2b3wA16 GLU 59 HG2 0.03 0.05 0.05 -0.04 2.34 2.42 2b3wA16 GLU 59 HG3 0.04 0.08 0.06 -0.04 2.34 2.47 2b3wA16 LYS 60 H 0.05 0.06 -0.15 -0.55 8.42 7.82 2b3wA16 LYS 60 HA 0.05 0.14 0.34 -0.75 4.32 4.09 2b3wA16 LYS 60 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 2b3wA16 LYS 60 HB3 0.05 -0.06 0.09 -0.04 1.79 1.83 2b3wA16 LYS 60 HG2 0.06 0.02 -0.20 -0.04 1.46 1.30 2b3wA16 LYS 60 HG3 0.03 0.03 -0.01 -0.04 1.46 1.48 2b3wA16 LYS 60 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2b3wA16 LYS 60 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2b3wA16 LYS 60 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 2b3wA16 LYS 60 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 2b3wA16 TYR 61 H 0.14 0.06 -0.13 -0.55 8.29 7.80 2b3wA16 TYR 61 HA -0.04 0.06 0.32 -0.75 4.56 4.15 2b3wA16 TYR 61 HB2 -0.12 -0.05 0.10 -0.04 3.06 2.96 2b3wA16 TYR 61 HB3 -0.13 0.09 0.03 -0.04 2.98 2.92 2b3wA16 TYR 61 HD2 -0.48 -0.01 -0.03 -0.04 7.15 6.59 2b3wA16 TYR 61 HE2 -0.57 0.03 -0.02 -0.04 6.85 6.25 2b3wA16 ARG 62 H 0.12 0.44 -0.35 -0.55 8.46 8.12 2b3wA16 ARG 62 HA 0.09 0.08 0.47 -0.75 4.34 4.23 2b3wA16 ARG 62 HB2 0.11 0.10 -0.00 -0.04 1.90 2.07 2b3wA16 ARG 62 HB3 0.10 0.08 0.09 -0.04 1.80 2.03 2b3wA16 ARG 62 HG2 0.10 -0.06 0.02 -0.04 1.67 1.69 2b3wA16 ARG 62 HG3 0.08 0.03 -0.10 -0.04 1.67 1.64 2b3wA16 ARG 62 HD2 0.21 -0.06 -0.49 -0.04 3.22 2.84 2b3wA16 ARG 62 HD3 0.20 -0.03 -0.14 -0.04 3.22 3.20 2b3wA16 GLU 63 H 0.07 0.49 -0.18 -0.55 8.60 8.44 2b3wA16 GLU 63 HA 0.10 0.08 0.51 -0.75 4.29 4.22 2b3wA16 GLU 63 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 2b3wA16 GLU 63 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 2b3wA16 GLU 63 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.36 2b3wA16 GLU 63 HG3 0.08 0.07 0.01 -0.04 2.34 2.46 2b3wA16 GLU 64 H 0.01 0.33 -0.40 -0.55 8.60 7.99 2b3wA16 GLU 64 HA 0.00 0.08 0.72 -0.75 4.29 4.35 2b3wA16 GLU 64 HB2 -0.16 0.18 0.15 -0.04 2.09 2.22 2b3wA16 GLU 64 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.87 2b3wA16 GLU 64 HG2 0.04 0.31 -0.10 -0.04 2.34 2.56 2b3wA16 GLU 64 HG3 0.08 -0.07 -0.06 -0.04 2.34 2.24 2b3wA16 ILE 65 H -0.05 0.49 -0.11 -0.55 8.25 8.03 2b3wA16 ILE 65 HA 0.10 0.01 0.49 -0.75 4.18 4.02 2b3wA16 ILE 65 HB 0.14 0.18 0.10 -0.04 1.89 2.27 2b3wA16 ILE 65 HG12 -0.15 -0.08 -0.04 -0.04 1.49 1.18 2b3wA16 ILE 65 HG13 -0.30 0.24 0.09 -0.04 1.21 1.21 2b3wA16 ILE 65 HG23 0.21 -0.04 0.02 -0.04 0.93 1.07 2b3wA16 ILE 65 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.65 2b3wA16 ARG 66 H 0.14 0.19 -0.33 -0.55 8.46 7.92 2b3wA16 ARG 66 HA 0.13 0.07 0.51 -0.75 4.34 4.30 2b3wA16 ARG 66 HB2 0.21 0.00 0.05 -0.04 1.90 2.12 2b3wA16 ARG 66 HB3 0.04 0.02 0.14 -0.04 1.80 1.96 2b3wA16 ARG 66 HG2 -0.13 -0.06 -0.04 -0.04 1.67 1.40 2b3wA16 ARG 66 HG3 -0.19 0.03 -0.22 -0.04 1.67 1.24 2b3wA16 ARG 66 HD2 -0.86 0.05 0.07 -0.04 3.22 2.45 2b3wA16 ARG 66 HD3 -1.32 -0.04 -0.03 -0.04 3.22 1.78 2b3wA16 ARG 67 H 0.02 0.09 -0.66 -0.55 8.46 7.36 2b3wA16 ARG 67 HA -0.07 0.05 0.39 -0.75 4.34 3.96 2b3wA16 ARG 67 HB2 -0.01 0.16 0.19 -0.04 1.90 2.19 2b3wA16 ARG 67 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 2b3wA16 ARG 67 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.50 2b3wA16 ARG 67 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.63 2b3wA16 ARG 67 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2b3wA16 ARG 67 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 2b3wA16 VAL 68 H 0.05 0.38 -0.18 -0.55 8.24 7.95 2b3wA16 VAL 68 HA 0.03 -0.08 0.44 -0.75 4.13 3.77 2b3wA16 VAL 68 HB 0.07 0.02 0.05 -0.04 2.12 2.22 2b3wA16 VAL 68 HG13 0.28 -0.00 0.04 -0.04 0.97 1.24 2b3wA16 VAL 68 HG23 0.12 -0.03 -0.09 -0.04 0.95 0.91 2b3wA16 SER 69 H -0.00 0.08 0.23 -0.55 8.46 8.22 2b3wA16 SER 69 HA -0.17 0.21 0.56 -0.75 4.49 4.33 2b3wA16 SER 69 HB2 -0.07 0.10 0.11 -0.04 3.95 4.06 2b3wA16 SER 69 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.89 2b3wA16 SER 70 H 0.06 -0.00 -0.01 -0.55 8.46 7.97 2b3wA16 SER 70 HA 0.06 0.17 0.42 -0.75 4.49 4.39 2b3wA16 SER 70 HB2 0.08 -0.07 0.08 -0.04 3.95 3.99 2b3wA16 SER 70 HB3 0.06 -0.02 0.05 -0.04 3.93 3.98 2b3wA16 PRO 71 HA -0.01 0.15 0.32 -0.51 4.44 4.39 2b3wA16 PRO 71 HB2 -0.31 -0.01 -0.02 -0.04 2.28 1.91 2b3wA16 PRO 71 HB3 -0.06 0.13 0.04 -0.04 2.02 2.08 2b3wA16 PRO 71 HG2 -0.17 -0.11 0.14 -0.04 2.03 1.85 2b3wA16 PRO 71 HG3 -0.24 0.16 0.09 -0.04 2.03 2.00 2b3wA16 PRO 71 HD2 0.01 0.02 0.24 -0.04 3.68 3.92 2b3wA16 PRO 71 HD3 0.04 0.38 0.25 -0.04 3.65 4.29 2b3wA16 MET 72 H 0.11 0.22 -0.05 -0.55 8.47 8.20 2b3wA16 MET 72 HA 0.33 0.07 0.24 -0.75 4.52 4.41 2b3wA16 MET 72 HB2 0.29 0.04 0.09 -0.04 2.15 2.53 2b3wA16 MET 72 HB3 0.14 0.03 -0.00 -0.04 2.03 2.15 2b3wA16 MET 72 HG2 0.11 0.01 -0.06 -0.04 2.63 2.65 2b3wA16 MET 72 HG3 0.17 -0.01 0.04 -0.04 2.56 2.72 2b3wA16 MET 72 HE3 0.06 0.01 -0.02 -0.04 2.10 2.10 2b3wA16 VAL 73 H 0.10 0.13 -0.59 -0.55 8.24 7.33 2b3wA16 VAL 73 HA 0.07 0.08 0.48 -0.75 4.13 4.00 2b3wA16 VAL 73 HB 0.09 0.19 -0.01 -0.04 2.12 2.35 2b3wA16 VAL 73 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 2b3wA16 VAL 73 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 2b3wA16 ALA 74 H 0.04 0.31 -0.25 -0.55 8.40 7.95 2b3wA16 ALA 74 HA 0.02 0.07 0.38 -0.75 4.34 4.05 2b3wA16 ALA 74 HB3 -0.21 0.07 0.02 -0.04 1.41 1.24 2b3wA16 ALA 75 H 0.07 0.46 -0.15 -0.55 8.40 8.24 2b3wA16 ALA 75 HA 0.10 0.05 0.40 -0.75 4.34 4.13 2b3wA16 ALA 75 HB3 0.09 0.02 0.02 -0.04 1.41 1.51 2b3wA16 ARG 76 H 0.08 0.49 -0.28 -0.55 8.46 8.19 2b3wA16 ARG 76 HA 0.05 0.02 0.30 -0.75 4.34 3.95 2b3wA16 ARG 76 HB2 0.06 0.05 0.15 -0.04 1.90 2.11 2b3wA16 ARG 76 HB3 0.06 0.11 0.24 -0.04 1.80 2.17 2b3wA16 ARG 76 HG2 0.05 0.02 -0.24 -0.04 1.67 1.46 2b3wA16 ARG 76 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.63 2b3wA16 ARG 76 HD2 0.05 -0.00 0.00 -0.04 3.22 3.22 2b3wA16 ARG 76 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2b3wA16 MET 77 H 0.06 0.62 -0.04 -0.55 8.47 8.57 2b3wA16 MET 77 HA 0.09 0.07 0.42 -0.75 4.52 4.34 2b3wA16 MET 77 HB2 0.17 -0.04 0.11 -0.04 2.15 2.34 2b3wA16 MET 77 HB3 0.07 -0.03 0.07 -0.04 2.03 2.10 2b3wA16 MET 77 HG2 0.02 0.24 0.04 -0.04 2.63 2.89 2b3wA16 MET 77 HG3 -0.05 0.03 -0.22 -0.04 2.56 2.27 2b3wA16 MET 77 HE3 -0.14 0.00 -0.20 -0.04 2.10 1.72 2b3wA16 GLY 78 H 0.10 0.23 -0.77 -0.55 8.43 7.45 2b3wA16 GLY 78 HA2 0.34 0.07 0.70 -0.51 4.01 4.61 2b3wA16 GLY 78 HA3 0.17 0.12 0.32 -0.51 4.01 4.10 2b3wA16 ARG 79 H 0.10 0.53 -0.13 -0.55 8.46 8.41 2b3wA16 ARG 79 HA 0.08 0.09 0.66 -0.75 4.34 4.42 2b3wA16 ARG 79 HB2 0.05 0.11 0.07 -0.04 1.90 2.09 2b3wA16 ARG 79 HB3 0.04 -0.07 0.13 -0.04 1.80 1.86 2b3wA16 ARG 79 HG2 0.08 0.39 0.05 -0.04 1.67 2.15 2b3wA16 ARG 79 HG3 0.04 -0.10 -0.03 -0.04 1.67 1.54 2b3wA16 ARG 79 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 2b3wA16 ARG 79 HD3 0.11 0.04 -0.23 -0.04 3.22 3.10 2b3wA16 ASP 80 H 0.12 0.13 -0.74 -0.55 8.40 7.36 2b3wA16 ASP 80 HA 0.04 0.08 0.33 -0.75 4.63 4.32 2b3wA16 ASP 80 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 2b3wA16 ASP 80 HB3 0.05 0.00 -0.01 -0.04 2.70 2.70 2b3wA16 ARG 81 H 0.14 0.21 -0.28 -0.55 8.46 7.97 2b3wA16 ARG 81 HA 0.09 0.05 0.26 -0.75 4.34 3.99 2b3wA16 ARG 81 HB2 0.03 0.07 -0.30 -0.04 1.90 1.66 2b3wA16 ARG 81 HB3 0.02 0.20 0.01 -0.04 1.80 1.98 2b3wA16 ARG 81 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 2b3wA16 ARG 81 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2b3wA16 ARG 81 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2b3wA16 ARG 81 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 2b3wA16 SER 82 H 0.00 0.12 -1.13 -0.55 8.46 6.91 2b3wA16 SER 82 HA -0.02 0.16 0.53 -0.75 4.49 4.40 2b3wA16 SER 82 HB2 -0.05 -0.04 0.02 -0.04 3.95 3.83 2b3wA16 SER 82 HB3 -0.04 -0.03 0.14 -0.04 3.93 3.96 2b3wA16 LYS 83 H -0.01 0.07 -0.86 -0.55 8.42 7.07 2b3wA16 LYS 83 HA -0.23 0.19 0.83 -0.75 4.32 4.35 2b3wA16 LYS 83 HB2 -0.53 0.05 -0.16 -0.04 1.87 1.18 2b3wA16 LYS 83 HB3 -0.75 -0.02 0.05 -0.04 1.79 1.03 2b3wA16 LYS 83 HG2 -0.14 -0.14 -0.14 -0.04 1.46 0.99 2b3wA16 LYS 83 HG3 -0.60 0.10 -0.05 -0.04 1.46 0.87 2b3wA16 LYS 83 HD2 -0.23 -0.05 -0.72 -0.04 1.69 0.65 2b3wA16 LYS 83 HD3 -0.18 0.02 -0.13 -0.04 1.68 1.35 2b3wA16 LYS 83 HE2 -1.33 -0.00 -0.04 -0.04 2.99 1.58 2b3wA16 LYS 83 HE3 -0.67 0.02 -0.03 -0.04 2.99 2.27 2b3wA16 PRO 84 HA -0.00 0.05 0.45 -0.51 4.44 4.42 2b3wA16 PRO 84 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2b3wA16 PRO 84 HB3 -0.03 0.05 0.10 -0.04 2.02 2.11 2b3wA16 PRO 84 HG2 -0.06 -0.09 0.14 -0.04 2.03 1.98 2b3wA16 PRO 84 HG3 -0.08 0.03 0.09 -0.04 2.03 2.03 2b3wA16 PRO 84 HD2 -0.32 0.06 0.20 -0.04 3.68 3.58 2b3wA16 PRO 84 HD3 -0.15 0.17 0.16 -0.04 3.65 3.79 2b3wA16 LEU 85 H 0.02 0.12 0.25 -0.55 8.37 8.21 2b3wA16 LEU 85 HA -0.04 0.16 0.60 -0.75 4.35 4.31 2b3wA16 LEU 85 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.64 2b3wA16 LEU 85 HB3 -0.11 0.03 0.12 -0.04 1.64 1.64 2b3wA16 LEU 85 HG 0.02 0.16 0.13 -0.04 1.64 1.91 2b3wA16 LEU 85 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2b3wA16 LEU 85 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2b3wA16 ARG 86 H -0.24 0.34 0.26 -0.55 8.46 8.27 2b3wA16 ARG 86 HA 0.01 0.06 0.58 -0.75 4.34 4.24 2b3wA16 ARG 86 HB2 -0.11 0.27 -0.08 -0.04 1.90 1.94 2b3wA16 ARG 86 HB3 0.07 -0.08 0.03 -0.04 1.80 1.78 2b3wA16 ARG 86 HG2 0.08 -0.31 -0.11 -0.04 1.67 1.29 2b3wA16 ARG 86 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 2b3wA16 ARG 86 HD2 -0.01 0.32 -0.18 -0.04 3.22 3.31 2b3wA16 ARG 86 HD3 0.13 -0.05 -0.12 -0.04 3.22 3.13 2b3wA16 LYS 87 H 0.05 0.16 0.16 -0.55 8.42 8.24 2b3wA16 LYS 87 HA 0.07 0.16 0.40 -0.75 4.32 4.20 2b3wA16 LYS 87 HB2 0.04 0.07 0.15 -0.04 1.87 2.08 2b3wA16 LYS 87 HB3 0.05 -0.06 0.18 -0.04 1.79 1.91 2b3wA16 LYS 87 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 2b3wA16 LYS 87 HG3 0.04 -0.02 -0.16 -0.04 1.46 1.28 2b3wA16 LYS 87 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2b3wA16 LYS 87 HD3 0.04 0.01 0.08 -0.04 1.68 1.78 2b3wA16 LYS 87 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 2b3wA16 LYS 87 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 2b3wA16 ASN 88 H 0.08 0.14 -0.01 -0.55 8.53 8.20 2b3wA16 ASN 88 HA 0.06 0.17 0.54 -0.75 4.76 4.78 2b3wA16 ASN 88 HB2 0.04 -0.01 0.17 -0.04 2.88 3.03 2b3wA16 ASN 88 HB3 0.04 0.05 0.08 -0.04 2.79 2.93 2b3wA16 ASN 88 HD21 0.04 0.00 -0.00 -0.04 7.03 7.03 2b3wA16 ASN 88 HD22 0.05 0.07 -0.04 -0.04 7.74 7.78 2b3wA16 TRP 89 H 0.24 0.41 -1.13 -0.55 7.97 6.95 2b3wA16 TRP 89 HA -0.06 0.07 0.31 -0.75 4.62 4.20 2b3wA16 TRP 89 HB2 -0.07 0.05 0.09 -0.04 3.23 3.26 2b3wA16 TRP 89 HB3 -0.03 0.10 0.05 -0.04 3.23 3.32 2b3wA16 TRP 89 HD1 -0.01 0.02 -0.03 -0.04 7.22 7.16 2b3wA16 TRP 89 HE1 0.06 0.01 0.00 -0.04 10.20 10.23 2b3wA16 TRP 89 HE3 -0.17 -0.00 -0.01 -0.04 7.59 7.37 2b3wA16 TRP 89 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.44 2b3wA16 TRP 89 HZ3 -0.50 0.06 -0.16 -0.04 7.13 6.49 2b3wA16 TRP 89 HH2 -1.78 0.01 -0.04 -0.04 7.19 5.34 2b3wA16 GLU 90 H 0.06 0.22 -0.33 -0.55 8.60 8.01 2b3wA16 GLU 90 HA -0.24 0.12 0.52 -0.75 4.29 3.94 2b3wA16 GLU 90 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2b3wA16 GLU 90 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 2b3wA16 GLU 90 HG2 0.06 0.05 0.06 -0.04 2.34 2.47 2b3wA16 GLU 90 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2b3wA16 SER 91 H -0.04 0.37 -0.39 -0.55 8.46 7.85 2b3wA16 SER 91 HA -0.05 0.17 0.74 -0.75 4.49 4.60 2b3wA16 SER 91 HB2 0.00 0.11 0.07 -0.04 3.95 4.09 2b3wA16 SER 91 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 2b3wA16 VAL 92 H -0.13 0.25 -0.16 -0.55 8.24 7.65 2b3wA16 VAL 92 HA -0.02 0.15 0.68 -0.75 4.13 4.20 2b3wA16 VAL 92 HB 0.04 -0.04 0.10 -0.04 2.12 2.17 2b3wA16 VAL 92 HG13 0.04 0.03 -0.11 -0.04 0.97 0.90 2b3wA16 VAL 92 HG23 0.15 0.07 -0.10 -0.04 0.95 1.03 2b3wA16 LYS 93 H -0.32 0.24 -0.19 -0.55 8.42 7.59 2b3wA16 LYS 93 HA -0.31 0.14 0.40 -0.75 4.32 3.80 2b3wA16 LYS 93 HB2 -0.10 -0.07 0.13 -0.04 1.87 1.78 2b3wA16 LYS 93 HB3 0.36 0.01 0.02 -0.04 1.79 2.14 2b3wA16 LYS 93 HG2 -1.73 0.00 0.07 -0.04 1.46 -0.23 2b3wA16 LYS 93 HG3 -1.00 0.32 0.19 -0.04 1.46 0.93 2b3wA16 LYS 93 HD2 -0.38 -0.02 0.05 -0.04 1.69 1.29 2b3wA16 LYS 93 HD3 -0.24 -0.02 0.02 -0.04 1.68 1.40 2b3wA16 LYS 93 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.84 2b3wA16 LYS 93 HE3 -0.58 0.01 -0.01 -0.04 2.99 2.36 2b3wA16 GLU 94 H 0.05 0.20 -0.08 -0.55 8.60 8.22 2b3wA16 GLU 94 HA 0.04 0.11 0.43 -0.75 4.29 4.12 2b3wA16 GLU 94 HB2 0.08 0.04 0.04 -0.04 2.09 2.21 2b3wA16 GLU 94 HB3 0.21 0.01 0.03 -0.04 1.99 2.19 2b3wA16 GLU 94 HG2 0.03 0.05 -0.09 -0.04 2.34 2.29 2b3wA16 GLU 94 HG3 0.04 0.04 -0.03 -0.04 2.34 2.36 2b3wA16 GLN 95 H 0.02 0.04 -0.60 -0.55 8.47 7.38 2b3wA16 GLN 95 HA 0.03 0.13 0.53 -0.75 4.36 4.30 2b3wA16 GLN 95 HB2 0.02 0.12 0.11 -0.04 2.15 2.35 2b3wA16 GLN 95 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 2b3wA16 GLN 95 HG2 0.04 -0.00 -0.20 -0.04 2.40 2.20 2b3wA16 GLN 95 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 2b3wA16 GLN 95 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2b3wA16 GLN 95 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 2b3wA16 VAL 96 H 0.07 0.68 -0.02 -0.55 8.24 8.42 2b3wA16 VAL 96 HA 0.14 0.05 0.48 -0.75 4.13 4.04 2b3wA16 VAL 96 HB 0.18 0.14 0.16 -0.04 2.12 2.56 2b3wA16 VAL 96 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 2b3wA16 VAL 96 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2b3wA16 MET 97 H 0.14 0.45 -0.22 -0.55 8.47 8.29 2b3wA16 MET 97 HA -0.03 0.01 0.38 -0.75 4.52 4.13 2b3wA16 MET 97 HB2 -0.32 0.13 0.13 -0.04 2.15 2.05 2b3wA16 MET 97 HB3 -0.15 0.03 0.10 -0.04 2.03 1.96 2b3wA16 MET 97 HG2 -0.60 -0.02 -0.00 -0.04 2.63 1.96 2b3wA16 MET 97 HG3 -0.23 -0.00 -0.13 -0.04 2.56 2.15 2b3wA16 MET 97 HE3 -1.30 0.01 -0.03 -0.04 2.10 0.74 2b3wA16 ARG 98 H 0.02 0.30 -0.55 -0.55 8.46 7.68 2b3wA16 ARG 98 HA -0.01 0.00 0.36 -0.75 4.34 3.95 2b3wA16 ARG 98 HB2 0.01 0.10 0.18 -0.04 1.90 2.16 2b3wA16 ARG 98 HB3 0.03 0.15 0.21 -0.04 1.80 2.14 2b3wA16 ARG 98 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.46 2b3wA16 ARG 98 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2b3wA16 ARG 98 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2b3wA16 ARG 98 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2b3wA16 LYS 99 H 0.05 0.44 -0.21 -0.55 8.42 8.14 2b3wA16 LYS 99 HA 0.01 0.04 0.49 -0.75 4.32 4.10 2b3wA16 LYS 99 HB2 0.05 0.03 0.13 -0.04 1.87 2.04 2b3wA16 LYS 99 HB3 0.09 0.12 0.14 -0.04 1.79 2.11 2b3wA16 LYS 99 HG2 -0.09 -0.03 -0.16 -0.04 1.46 1.14 2b3wA16 LYS 99 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 2b3wA16 LYS 99 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.61 2b3wA16 LYS 99 HD3 -0.12 -0.11 -0.00 -0.04 1.68 1.41 2b3wA16 LYS 99 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2b3wA16 LYS 99 HE3 0.11 0.04 0.00 -0.04 2.99 3.10 2b3wA16 ALA 100 H 0.04 0.52 -0.15 -0.55 8.40 8.26 2b3wA16 ALA 100 HA -0.09 0.01 0.37 -0.75 4.34 3.87 2b3wA16 ALA 100 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2b3wA16 LEU 101 H -0.01 0.71 -0.13 -0.55 8.37 8.39 2b3wA16 LEU 101 HA 0.04 0.01 0.41 -0.75 4.35 4.05 2b3wA16 LEU 101 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 2b3wA16 LEU 101 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.63 2b3wA16 LEU 101 HG -0.07 0.13 0.03 -0.04 1.64 1.69 2b3wA16 LEU 101 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2b3wA16 LEU 101 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2b3wA16 ARG 102 H 0.03 0.66 -0.11 -0.55 8.46 8.49 2b3wA16 ARG 102 HA 0.11 0.04 0.39 -0.75 4.34 4.13 2b3wA16 ARG 102 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 2b3wA16 ARG 102 HB3 0.02 0.05 0.17 -0.04 1.80 2.00 2b3wA16 ARG 102 HG2 0.05 -0.01 -0.20 -0.04 1.67 1.47 2b3wA16 ARG 102 HG3 0.07 -0.00 0.01 -0.04 1.67 1.71 2b3wA16 ARG 102 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2b3wA16 ARG 102 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2b3wA16 ALA 103 H 0.00 0.67 -0.09 -0.55 8.40 8.43 2b3wA16 ALA 103 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2b3wA16 ALA 103 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 2b3wA16 LYS 104 H -0.03 0.38 -0.56 -0.55 8.42 7.65 2b3wA16 LYS 104 HA -0.08 0.04 0.50 -0.75 4.32 4.03 2b3wA16 LYS 104 HB2 -0.17 0.12 0.14 -0.04 1.87 1.92 2b3wA16 LYS 104 HB3 -0.41 0.15 0.21 -0.04 1.79 1.69 2b3wA16 LYS 104 HG2 -1.00 -0.04 -0.14 -0.04 1.46 0.23 2b3wA16 LYS 104 HG3 -0.32 0.00 -0.02 -0.04 1.46 1.08 2b3wA16 LYS 104 HD2 -0.19 -0.06 -0.02 -0.04 1.69 1.38 2b3wA16 LYS 104 HD3 -0.41 -0.01 -0.03 -0.04 1.68 1.19 2b3wA16 LYS 104 HE2 -0.28 -0.02 -0.02 -0.04 2.99 2.63 2b3wA16 LYS 104 HE3 -0.21 -0.02 -0.00 -0.04 2.99 2.72 2b3wA16 PHE 105 H 0.04 0.58 0.04 -0.55 8.34 8.44 2b3wA16 PHE 105 HA -0.10 0.05 0.50 -0.75 4.62 4.33 2b3wA16 PHE 105 HB2 -0.07 0.07 0.05 -0.04 3.15 3.16 2b3wA16 PHE 105 HB3 -0.10 -0.05 0.09 -0.04 3.06 2.97 2b3wA16 PHE 105 HD2 -0.17 0.11 -0.28 -0.04 7.28 6.90 2b3wA16 PHE 105 HE2 -0.35 -0.03 -0.06 -0.04 7.38 6.90 2b3wA16 PHE 105 HZ -0.41 0.00 -0.10 -0.04 7.32 6.77 2b3wA16 GLU 106 H 0.05 0.28 -0.44 -0.55 8.60 7.95 2b3wA16 GLU 106 HA 0.06 0.13 0.80 -0.75 4.29 4.52 2b3wA16 GLU 106 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 2b3wA16 GLU 106 HB3 0.08 -0.04 -0.06 -0.04 1.99 1.92 2b3wA16 GLU 106 HG2 0.10 -0.00 -0.07 -0.04 2.34 2.33 2b3wA16 GLU 106 HG3 0.09 -0.08 -0.12 -0.04 2.34 2.19 2b3wA16 GLN 107 H 0.01 0.37 -0.07 -0.55 8.47 8.24 2b3wA16 GLN 107 HA -0.06 0.05 0.48 -0.75 4.36 4.08 2b3wA16 GLN 107 HB2 -0.01 -0.03 0.21 -0.04 2.15 2.28 2b3wA16 GLN 107 HB3 0.03 0.12 0.24 -0.04 2.02 2.38 2b3wA16 GLN 107 HG2 -0.45 -0.05 -0.14 -0.04 2.40 1.72 2b3wA16 GLN 107 HG3 -0.12 -0.05 0.06 -0.04 2.39 2.24 2b3wA16 GLN 107 HE21 0.11 0.02 -0.10 -0.04 6.97 6.95 2b3wA16 GLN 107 HE22 -0.20 -0.09 -0.04 -0.04 7.69 7.33 2b3wA16 HIS 108 H 0.04 0.35 -0.18 -0.55 8.41 8.07 2b3wA16 HIS 108 HA -0.00 0.15 0.91 -0.75 4.63 4.94 2b3wA16 HIS 108 HB2 -0.22 0.18 0.21 -0.04 3.26 3.39 2b3wA16 HIS 108 HB3 -0.12 -0.26 0.07 -0.04 3.20 2.84 2b3wA16 HIS 108 HD2 0.01 0.13 0.07 -0.04 6.97 7.13 2b3wA16 HIS 108 HE1 0.21 -0.01 0.01 -0.04 7.75 7.92 2b3wA16 ALA 109 H 0.01 0.29 0.12 -0.55 8.40 8.27 2b3wA16 ALA 109 HA 0.01 0.20 0.47 -0.75 4.34 4.26 2b3wA16 ALA 109 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2b3wA16 GLU 110 H 0.05 0.09 -0.18 -0.55 8.60 8.01 2b3wA16 GLU 110 HA 0.00 0.12 0.42 -0.75 4.29 4.08 2b3wA16 GLU 110 HB2 -0.06 -0.01 0.01 -0.04 2.09 1.99 2b3wA16 GLU 110 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 2b3wA16 GLU 110 HG2 0.15 0.06 0.01 -0.04 2.34 2.52 2b3wA16 GLU 110 HG3 0.07 0.03 0.04 -0.04 2.34 2.43 2b3wA16 LEU 111 H -0.14 0.14 -0.24 -0.55 8.37 7.58 2b3wA16 LEU 111 HA -0.26 0.04 0.30 -0.75 4.35 3.67 2b3wA16 LEU 111 HB2 -0.35 0.18 0.01 -0.04 1.64 1.44 2b3wA16 LEU 111 HB3 -0.58 0.00 -0.03 -0.04 1.64 0.99 2b3wA16 LEU 111 HG -0.63 -0.09 0.03 -0.04 1.64 0.91 2b3wA16 LEU 111 HD13 -1.17 0.06 -0.04 -0.04 0.93 -0.26 2b3wA16 LEU 111 HD23 -1.40 -0.02 -0.09 -0.04 0.89 -0.66 2b3wA16 ARG 112 H 0.03 0.38 -0.25 -0.55 8.46 8.06 2b3wA16 ARG 112 HA 0.11 0.01 0.44 -0.75 4.34 4.15 2b3wA16 ARG 112 HB2 0.07 0.41 0.21 -0.04 1.90 2.54 2b3wA16 ARG 112 HB3 0.01 -0.01 0.19 -0.04 1.80 1.96 2b3wA16 ARG 112 HG2 -0.02 -0.04 -0.23 -0.04 1.67 1.35 2b3wA16 ARG 112 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 2b3wA16 ARG 112 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 2b3wA16 ARG 112 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2b3wA16 ALA 113 H -0.01 0.51 -0.24 -0.55 8.40 8.12 2b3wA16 ALA 113 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2b3wA16 ALA 113 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2b3wA16 LEU 114 H -0.04 0.33 -0.27 -0.55 8.37 7.85 2b3wA16 LEU 114 HA 0.05 0.12 0.40 -0.75 4.35 4.16 2b3wA16 LEU 114 HB2 -0.06 -0.03 0.12 -0.04 1.64 1.63 2b3wA16 LEU 114 HB3 -0.18 0.13 0.17 -0.04 1.64 1.72 2b3wA16 LEU 114 HG -0.13 0.01 -0.17 -0.04 1.64 1.31 2b3wA16 LEU 114 HD13 0.30 -0.04 0.10 -0.04 0.93 1.24 2b3wA16 LEU 114 HD23 -0.29 -0.01 0.01 -0.04 0.89 0.56 2b3wA16 LEU 115 H -0.11 0.68 -0.09 -0.55 8.37 8.30 2b3wA16 LEU 115 HA -0.03 -0.02 0.41 -0.75 4.35 3.95 2b3wA16 LEU 115 HB2 -0.73 -0.03 0.09 -0.04 1.64 0.92 2b3wA16 LEU 115 HB3 -0.36 0.15 0.19 -0.04 1.64 1.58 2b3wA16 LEU 115 HG -0.30 -0.01 -0.18 -0.04 1.64 1.11 2b3wA16 LEU 115 HD13 -0.20 -0.00 0.04 -0.04 0.93 0.73 2b3wA16 LEU 115 HD23 -1.13 -0.00 -0.06 -0.04 0.89 -0.35 2b3wA16 LEU 116 H -0.08 0.64 -0.12 -0.55 8.37 8.27 2b3wA16 LEU 116 HA -0.06 -0.03 0.38 -0.75 4.35 3.89 2b3wA16 LEU 116 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 2b3wA16 LEU 116 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.59 2b3wA16 LEU 116 HG -0.08 0.23 0.08 -0.04 1.64 1.83 2b3wA16 LEU 116 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 2b3wA16 LEU 116 HD23 -0.07 -0.07 -0.02 -0.04 0.89 0.68 2b3wA16 ALA 117 H 0.01 0.32 -0.62 -0.55 8.40 7.57 2b3wA16 ALA 117 HA -0.00 0.07 0.49 -0.75 4.34 4.15 2b3wA16 ALA 117 HB3 0.05 0.02 0.15 -0.04 1.41 1.60 2b3wA16 THR 118 H 0.03 0.38 -0.45 -0.55 8.28 7.69 2b3wA16 THR 118 HA 0.03 0.04 0.55 -0.75 4.39 4.26 2b3wA16 THR 118 HB -0.03 -0.11 -0.02 -0.04 4.32 4.12 2b3wA16 THR 118 HG23 0.10 0.02 0.01 -0.04 1.22 1.31 2b3wA16 ALA 119 H -0.02 0.19 -0.13 -0.55 8.40 7.89 2b3wA16 ALA 119 HA -0.03 -0.04 0.38 -0.75 4.34 3.89 2b3wA16 ALA 119 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 2b3wA16 PRO 120 HA -0.03 0.01 0.34 -0.51 4.44 4.25 2b3wA16 PRO 120 HB2 -0.02 -0.02 0.20 -0.04 2.28 2.40 2b3wA16 PRO 120 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.05 2b3wA16 PRO 120 HG2 -0.01 0.13 0.05 -0.04 2.03 2.15 2b3wA16 PRO 120 HG3 -0.02 -0.03 0.06 -0.04 2.03 2.00 2b3wA16 PRO 120 HD2 -0.02 0.13 0.19 -0.04 3.68 3.94 2b3wA16 PRO 120 HD3 -0.04 0.10 0.38 -0.04 3.65 4.05 2b3wA16 ALA 121 H -0.02 0.65 0.17 -0.55 8.40 8.65 2b3wA16 ALA 121 HA -0.02 -0.02 0.50 -0.75 4.34 4.05 2b3wA16 ALA 121 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 2b3wA16 LYS 122 H -0.02 0.65 0.31 -0.55 8.42 8.81 2b3wA16 LYS 122 HA -0.02 0.08 0.57 -0.75 4.32 4.19 2b3wA16 LYS 122 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 2b3wA16 LYS 122 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.59 2b3wA16 LYS 122 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.39 2b3wA16 LYS 122 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2b3wA16 LYS 122 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 2b3wA16 LYS 122 HD3 -0.00 -0.06 -0.07 -0.04 1.68 1.51 2b3wA16 LYS 122 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2b3wA16 LYS 122 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2b3wA16 LEU 123 H -0.02 0.20 0.13 -0.55 8.37 8.14 2b3wA16 LEU 123 HA -0.01 0.19 0.83 -0.75 4.35 4.60 2b3wA16 LEU 123 HB2 0.03 0.05 0.26 -0.04 1.64 1.94 2b3wA16 LEU 123 HB3 0.06 -0.03 0.08 -0.04 1.64 1.72 2b3wA16 LEU 123 HG -0.04 0.09 -0.00 -0.04 1.64 1.65 2b3wA16 LEU 123 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2b3wA16 LEU 123 HD23 -0.13 0.01 -0.15 -0.04 0.89 0.58 2b3wA16 VAL 124 H -0.01 0.60 0.15 -0.55 8.24 8.43 2b3wA16 VAL 124 HA -0.00 0.07 0.96 -0.75 4.13 4.41 2b3wA16 VAL 124 HB -0.06 0.01 -0.12 -0.04 2.12 1.91 2b3wA16 VAL 124 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 2b3wA16 VAL 124 HG23 -0.01 -0.00 -0.37 -0.04 0.95 0.53 2b3wA16 GLU 125 H -0.14 0.12 0.22 -0.55 8.60 8.26 2b3wA16 GLU 125 HA -0.94 0.12 0.90 -0.75 4.29 3.61 2b3wA16 GLU 125 HB2 -0.82 0.13 0.18 -0.04 2.09 1.54 2b3wA16 GLU 125 HB3 -0.16 -0.07 0.34 -0.04 1.99 2.06 2b3wA16 GLU 125 HG2 -0.39 0.06 0.09 -0.04 2.34 2.06 2b3wA16 GLU 125 HG3 -0.19 0.10 0.05 -0.04 2.34 2.26 2b3wA16 HIS 126 H -0.39 0.33 0.08 -0.55 8.41 7.89 2b3wA16 HIS 126 HA -0.10 -0.06 0.62 -0.75 4.63 4.34 2b3wA16 HIS 126 HB2 -0.09 0.09 -0.08 -0.04 3.26 3.15 2b3wA16 HIS 126 HB3 -0.09 0.08 0.10 -0.04 3.20 3.25 2b3wA16 HIS 126 HD2 0.16 0.05 0.02 -0.04 6.97 7.15 2b3wA16 HIS 126 HE1 0.02 0.04 -0.19 -0.04 7.75 7.58 2b3wA16 THR 127 H -0.10 -0.00 0.03 -0.55 8.28 7.66 2b3wA16 THR 127 HA 0.02 0.32 1.05 -0.75 4.39 5.02 2b3wA16 THR 127 HB 0.07 0.11 0.08 -0.04 4.32 4.54 2b3wA16 THR 127 HG23 0.01 -0.02 0.12 -0.04 1.22 1.29 2b3wA16 GLU 128 H -0.08 0.27 0.06 -0.55 8.60 8.30 2b3wA16 GLU 128 HA -0.03 0.19 -0.00 -0.75 4.29 3.69 2b3wA16 GLU 128 HB2 -0.04 0.02 0.03 -0.04 2.09 2.06 2b3wA16 GLU 128 HB3 -0.01 0.15 0.15 -0.04 1.99 2.23 2b3wA16 GLU 128 HG2 -0.16 -0.10 -0.07 -0.04 2.34 1.97 2b3wA16 GLU 128 HG3 -0.24 -0.05 -0.04 -0.04 2.34 1.97 2b3wA16 ASN 129 H -0.00 -0.13 -0.71 -0.55 8.53 7.14 2b3wA16 ASN 129 HA 0.01 0.23 0.62 -0.75 4.76 4.86 2b3wA16 ASN 129 HB2 0.01 -0.00 -0.00 -0.04 2.88 2.84 2b3wA16 ASN 129 HB3 0.02 -0.09 0.01 -0.04 2.79 2.70 2b3wA16 ASN 129 HD21 0.02 -0.05 -0.26 -0.04 7.03 6.70 2b3wA16 ASN 129 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 2b3wA16 ASP 130 H 0.03 0.07 -0.11 -0.55 8.40 7.84 2b3wA16 ASP 130 HA 0.04 0.23 0.66 -0.75 4.63 4.80 2b3wA16 ASP 130 HB2 0.04 0.13 -0.26 -0.04 2.71 2.58 2b3wA16 ASP 130 HB3 0.07 -0.12 -0.04 -0.04 2.70 2.57 2b3wA16 ALA 131 H 0.07 0.30 0.04 -0.55 8.40 8.26 2b3wA16 ALA 131 HA 0.03 -0.06 0.87 -0.75 4.34 4.43 2b3wA16 ALA 131 HB3 0.13 0.09 0.09 -0.04 1.41 1.68 2b3wA16 TYR 132 H 0.08 -0.13 0.07 -0.55 8.29 7.76 2b3wA16 TYR 132 HA -0.24 0.17 0.59 -0.75 4.56 4.33 2b3wA16 TYR 132 HB2 -0.06 0.05 -0.33 -0.04 3.06 2.68 2b3wA16 TYR 132 HB3 -0.04 -0.06 -0.10 -0.04 2.98 2.74 2b3wA16 TYR 132 HD2 -0.04 0.02 0.01 -0.04 7.15 7.10 2b3wA16 TYR 132 HE2 0.15 0.01 -0.01 -0.04 6.85 6.96 2b3wA16 TRP 133 H 0.14 -0.15 0.13 -0.55 7.97 7.55 2b3wA16 TRP 133 HA -0.12 0.40 0.97 -0.75 4.62 5.12 2b3wA16 TRP 133 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 2b3wA16 TRP 133 HB3 -0.02 -0.06 0.27 -0.04 3.23 3.38 2b3wA16 TRP 133 HD1 0.14 -0.04 -0.13 -0.04 7.22 7.15 2b3wA16 TRP 133 HE1 0.14 0.03 -0.07 -0.04 10.20 10.26 2b3wA16 TRP 133 HE3 -0.12 -0.20 0.12 -0.04 7.59 7.35 2b3wA16 TRP 133 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 2b3wA16 TRP 133 HZ3 -0.13 -0.07 -0.12 -0.04 7.13 6.77 2b3wA16 TRP 133 HH2 -0.15 -0.13 -0.19 -0.04 7.19 6.68 2b3wA16 GLY 134 H 0.02 0.77 -0.24 -0.55 8.43 8.43 2b3wA16 GLY 134 HA2 0.04 0.02 0.48 -0.51 4.01 4.04 2b3wA16 GLY 134 HA3 -0.01 -0.09 0.42 -0.51 4.01 3.83 2b3wA16 ASP 135 H -0.05 -0.02 0.10 -0.55 8.40 7.89 2b3wA16 ASP 135 HA -0.08 0.28 0.86 -0.75 4.63 4.93 2b3wA16 ASP 135 HB2 0.02 0.31 0.15 -0.04 2.71 3.15 2b3wA16 ASP 135 HB3 0.08 -0.20 0.21 -0.04 2.70 2.75 2b3wA16 GLY 136 H -0.05 -0.02 0.17 -0.55 8.43 7.98 2b3wA16 GLY 136 HA2 0.01 0.32 0.03 -0.51 4.01 3.85 2b3wA16 GLY 136 HA3 -0.06 0.10 0.24 -0.51 4.01 3.78 2b3wA16 GLY 137 H -0.05 -0.17 -0.68 -0.55 8.43 6.98 2b3wA16 GLY 137 HA2 -0.11 -0.01 0.00 -0.51 4.01 3.38 2b3wA16 GLY 137 HA3 0.01 0.13 0.39 -0.51 4.01 4.04 2b3wA16 HIS 138 H -0.01 -0.14 -0.17 -0.55 8.41 7.54 2b3wA16 HIS 138 HA 0.06 0.10 0.33 -0.75 4.63 4.37 2b3wA16 HIS 138 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 2b3wA16 HIS 138 HB3 0.03 0.29 0.04 -0.04 3.20 3.51 2b3wA16 HIS 138 HD2 0.01 -0.03 -0.17 -0.04 6.97 6.73 2b3wA16 HIS 138 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.61 2b3wA16 GLY 139 H -0.36 0.32 0.04 -0.55 8.43 7.88 2b3wA16 GLY 139 HA2 -0.08 -0.03 0.38 -0.51 4.01 3.78 2b3wA16 GLY 139 HA3 -0.05 0.30 0.94 -0.51 4.01 4.70 2b3wA16 LYS 140 H -0.33 0.21 -0.23 -0.55 8.42 7.52 2b3wA16 LYS 140 HA -0.07 0.08 0.67 -0.75 4.32 4.24 2b3wA16 LYS 140 HB2 0.25 0.05 0.15 -0.04 1.87 2.27 2b3wA16 LYS 140 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 2b3wA16 LYS 140 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2b3wA16 LYS 140 HG3 0.08 0.01 -0.04 -0.04 1.46 1.47 2b3wA16 LYS 140 HD2 0.04 0.02 -0.01 -0.04 1.69 1.71 2b3wA16 LYS 140 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 2b3wA16 LYS 140 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 2b3wA16 LYS 140 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2b3wA16 GLY 141 H -0.15 0.50 -0.16 -0.55 8.43 8.07 2b3wA16 GLY 141 HA2 -0.06 0.32 0.54 -0.51 4.01 4.30 2b3wA16 GLY 141 HA3 -0.11 -0.23 -0.49 -0.51 4.01 2.67 2b3wA16 LYS 142 H -0.10 0.10 -0.03 -0.55 8.42 7.84 2b3wA16 LYS 142 HA -0.13 0.03 0.34 -0.75 4.32 3.80 2b3wA16 LYS 142 HB2 -0.39 0.28 -0.24 -0.04 1.87 1.47 2b3wA16 LYS 142 HB3 -0.39 -0.03 0.10 -0.04 1.79 1.43 2b3wA16 LYS 142 HG2 -0.18 0.01 -0.06 -0.04 1.46 1.19 2b3wA16 LYS 142 HG3 -0.13 -0.09 -0.40 -0.04 1.46 0.81 2b3wA16 LYS 142 HD2 -0.21 0.03 -0.10 -0.04 1.69 1.37 2b3wA16 LYS 142 HD3 -0.37 0.00 -0.01 -0.04 1.68 1.26 2b3wA16 LYS 142 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 2b3wA16 LYS 142 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 2b3wA16 ASN 143 H -0.05 0.19 0.12 -0.55 8.53 8.24 2b3wA16 ASN 143 HA 0.07 0.03 0.18 -0.75 4.76 4.28 2b3wA16 ASN 143 HB2 -0.01 0.20 0.10 -0.04 2.88 3.14 2b3wA16 ASN 143 HB3 0.02 0.04 0.06 -0.04 2.79 2.87 2b3wA16 ASN 143 HD21 0.10 -0.01 0.05 -0.04 7.03 7.13 2b3wA16 ASN 143 HD22 0.07 0.34 0.29 -0.04 7.74 8.40 2b3wA16 ARG 144 H 0.01 0.12 -0.85 -0.55 8.46 7.19 2b3wA16 ARG 144 HA 0.11 0.04 0.32 -0.75 4.34 4.06 2b3wA16 ARG 144 HB2 0.16 0.09 0.00 -0.04 1.90 2.11 2b3wA16 ARG 144 HB3 0.11 0.02 0.06 -0.04 1.80 1.96 2b3wA16 ARG 144 HG2 -0.12 -0.01 0.02 -0.04 1.67 1.53 2b3wA16 ARG 144 HG3 -0.11 -0.03 -0.02 -0.04 1.67 1.48 2b3wA16 ARG 144 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 2b3wA16 ARG 144 HD3 -0.12 0.03 0.01 -0.04 3.22 3.09 2b3wA16 LEU 145 H 0.41 0.19 -0.51 -0.55 8.37 7.92 2b3wA16 LEU 145 HA 0.02 0.06 0.51 -0.75 4.35 4.19 2b3wA16 LEU 145 HB2 0.34 -0.01 0.19 -0.04 1.64 2.12 2b3wA16 LEU 145 HB3 0.26 0.11 0.20 -0.04 1.64 2.18 2b3wA16 LEU 145 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 2b3wA16 LEU 145 HD13 -0.50 -0.01 0.06 -0.04 0.93 0.43 2b3wA16 LEU 145 HD23 0.12 -0.01 0.09 -0.04 0.89 1.04 2b3wA16 GLY 146 H 0.18 0.24 0.08 -0.55 8.43 8.38 2b3wA16 GLY 146 HA2 0.12 0.03 0.49 -0.51 4.01 4.13 2b3wA16 GLY 146 HA3 0.14 0.29 0.42 -0.51 4.01 4.35 2b3wA16 TYR 147 H 0.21 0.32 -0.29 -0.55 8.29 7.97 2b3wA16 TYR 147 HA 0.01 0.07 0.46 -0.75 4.56 4.35 2b3wA16 TYR 147 HB2 0.02 -0.03 0.02 -0.04 3.06 3.03 2b3wA16 TYR 147 HB3 0.03 0.12 0.14 -0.04 2.98 3.23 2b3wA16 TYR 147 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 2b3wA16 TYR 147 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2b3wA16 LEU 148 H 0.16 0.62 -0.09 -0.55 8.37 8.52 2b3wA16 LEU 148 HA 0.04 0.01 0.49 -0.75 4.35 4.14 2b3wA16 LEU 148 HB2 0.00 0.20 0.21 -0.04 1.64 2.01 2b3wA16 LEU 148 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 2b3wA16 LEU 148 HG 0.14 0.38 0.18 -0.04 1.64 2.29 2b3wA16 LEU 148 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.86 2b3wA16 LEU 148 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 2b3wA16 LEU 149 H 0.00 0.42 -0.20 -0.55 8.37 8.05 2b3wA16 LEU 149 HA -0.10 0.02 0.43 -0.75 4.35 3.94 2b3wA16 LEU 149 HB2 0.00 0.16 0.23 -0.04 1.64 2.00 2b3wA16 LEU 149 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.59 2b3wA16 LEU 149 HG -0.01 0.16 0.08 -0.04 1.64 1.82 2b3wA16 LEU 149 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2b3wA16 LEU 149 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2b3wA16 MET 150 H -0.08 0.49 -0.19 -0.55 8.47 8.13 2b3wA16 MET 150 HA -0.10 0.06 0.49 -0.75 4.52 4.21 2b3wA16 MET 150 HB2 -0.31 0.15 0.24 -0.04 2.15 2.19 2b3wA16 MET 150 HB3 -0.18 -0.03 0.06 -0.04 2.03 1.84 2b3wA16 MET 150 HG2 -0.07 -0.03 0.12 -0.04 2.63 2.61 2b3wA16 MET 150 HG3 -0.06 0.43 0.22 -0.04 2.56 3.11 2b3wA16 MET 150 HE3 0.03 -0.05 -0.07 -0.04 2.10 1.97 2b3wA16 GLU 151 H -0.19 0.51 -0.07 -0.55 8.60 8.30 2b3wA16 GLU 151 HA -0.13 0.02 0.39 -0.75 4.29 3.82 2b3wA16 GLU 151 HB2 -0.07 0.09 0.15 -0.04 2.09 2.21 2b3wA16 GLU 151 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.90 2b3wA16 GLU 151 HG2 -0.27 -0.04 0.04 -0.04 2.34 2.03 2b3wA16 GLU 151 HG3 -0.36 0.33 0.14 -0.04 2.34 2.41 2b3wA16 LEU 152 H -0.09 0.65 -0.13 -0.55 8.37 8.26 2b3wA16 LEU 152 HA -0.05 0.00 0.43 -0.75 4.35 3.98 2b3wA16 LEU 152 HB2 -0.06 0.02 0.09 -0.04 1.64 1.64 2b3wA16 LEU 152 HB3 -0.15 0.08 0.14 -0.04 1.64 1.67 2b3wA16 LEU 152 HG -0.15 0.01 -0.22 -0.04 1.64 1.25 2b3wA16 LEU 152 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2b3wA16 LEU 152 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 2b3wA16 ARG 153 H -0.14 0.58 -0.23 -0.55 8.46 8.12 2b3wA16 ARG 153 HA -0.18 0.02 0.39 -0.75 4.34 3.82 2b3wA16 ARG 153 HB2 -0.16 0.08 0.14 -0.04 1.90 1.92 2b3wA16 ARG 153 HB3 -0.11 0.11 0.25 -0.04 1.80 2.02 2b3wA16 ARG 153 HG2 -0.08 -0.06 -0.19 -0.04 1.67 1.30 2b3wA16 ARG 153 HG3 -0.11 -0.00 -0.23 -0.04 1.67 1.28 2b3wA16 ARG 153 HD2 -0.05 -0.16 0.08 -0.04 3.22 3.05 2b3wA16 ARG 153 HD3 -0.06 0.04 0.02 -0.04 3.22 3.18 2b3wA16 GLU 154 H -0.09 0.64 0.02 -0.55 8.60 8.62 2b3wA16 GLU 154 HA -0.05 0.02 0.44 -0.75 4.29 3.94 2b3wA16 GLU 154 HB2 -0.07 0.13 0.18 -0.04 2.09 2.28 2b3wA16 GLU 154 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 2b3wA16 GLU 154 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.26 2b3wA16 GLU 154 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.30 2b3wA16 GLN 155 H -0.05 0.51 -0.40 -0.55 8.47 7.98 2b3wA16 GLN 155 HA -0.01 -0.01 0.46 -0.75 4.36 4.04 2b3wA16 GLN 155 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 2b3wA16 GLN 155 HB3 -0.02 0.18 0.20 -0.04 2.02 2.34 2b3wA16 GLN 155 HG2 0.03 0.00 -0.16 -0.04 2.40 2.23 2b3wA16 GLN 155 HG3 0.02 -0.05 0.05 -0.04 2.39 2.36 2b3wA16 GLN 155 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2b3wA16 GLN 155 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 2b3wA16 LEU 156 H -0.05 0.57 -0.13 -0.55 8.37 8.22 2b3wA16 LEU 156 HA 0.01 0.02 0.54 -0.75 4.35 4.17 2b3wA16 LEU 156 HB2 -0.07 0.12 0.16 -0.04 1.64 1.81 2b3wA16 LEU 156 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 2b3wA16 LEU 156 HG -0.04 0.19 0.07 -0.04 1.64 1.83 2b3wA16 LEU 156 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2b3wA16 LEU 156 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 2b3wA16 ALA 157 H -0.04 0.42 -0.22 -0.55 8.40 8.02 2b3wA16 ALA 157 HA -0.02 0.09 0.65 -0.75 4.34 4.30 2b3wA16 ALA 157 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 2b3wA16 ILE 158 H -0.01 0.77 0.06 -0.55 8.25 8.51 2b3wA16 ILE 158 HA 0.00 0.02 0.44 -0.75 4.18 3.88 2b3wA16 ILE 158 HB -0.00 0.11 0.13 -0.04 1.89 2.08 2b3wA16 ILE 158 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.43 2b3wA16 ILE 158 HG13 -0.02 0.24 0.16 -0.04 1.21 1.55 2b3wA16 ILE 158 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.84 2b3wA16 ILE 158 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 2b3wA16 GLU 159 H 0.01 0.34 -0.52 -0.55 8.60 7.88 2b3wA16 GLU 159 HA 0.04 -0.00 0.38 -0.75 4.29 3.95 2b3wA16 GLU 159 HB2 0.05 0.16 0.20 -0.04 2.09 2.46 2b3wA16 GLU 159 HB3 0.01 0.29 0.10 -0.04 1.99 2.35 2b3wA16 GLU 159 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 2b3wA16 GLU 159 HG3 0.02 -0.05 -0.15 -0.04 2.34 2.13 2b3wA16 LYS 160 H 0.01 0.42 -0.39 -0.55 8.42 7.91 2b3wA16 LYS 160 HA 0.05 0.03 0.49 -0.75 4.32 4.14 2b3wA16 LYS 160 HB2 0.01 0.17 0.13 -0.04 1.87 2.14 2b3wA16 LYS 160 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 2b3wA16 LYS 160 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.37 2b3wA16 LYS 160 HG3 -0.01 0.21 0.13 -0.04 1.46 1.75 2b3wA16 LYS 160 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2b3wA16 LYS 160 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 2b3wA16 LYS 160 HE2 -0.02 0.05 0.09 -0.04 2.99 3.07 2b3wA16 LYS 160 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 2b3wA16 LEU 161 H 0.03 0.21 -0.26 -0.55 8.37 7.81 2b3wA16 LEU 161 HA 0.11 0.05 0.46 -0.75 4.35 4.22 2b3wA16 LEU 161 HB2 0.01 0.05 0.20 -0.04 1.64 1.87 2b3wA16 LEU 161 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 2b3wA16 LEU 161 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2b3wA16 LEU 161 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2b3wA16 LEU 161 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2b3wA16 GLU 162 H 0.00 0.55 -0.15 -0.55 8.60 8.45 2b3wA16 GLU 162 HA -0.19 0.07 0.66 -0.75 4.29 4.08 2b3wA16 GLU 162 HB2 -0.02 0.05 0.10 -0.04 2.09 2.19 2b3wA16 GLU 162 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.87 2b3wA16 GLU 162 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.20 2b3wA16 GLU 162 HG3 -0.02 0.11 -0.02 -0.04 2.34 2.36 2b3wA16 HIS 163 H 0.05 0.33 -0.26 -0.55 8.41 7.98 2b3wA16 HIS 163 HA 0.03 -0.01 0.32 -0.75 4.63 4.21 2b3wA16 HIS 163 HB2 0.02 -0.11 0.20 -0.04 3.26 3.33 2b3wA16 HIS 163 HB3 0.01 0.16 0.10 -0.04 3.20 3.43 2b3wA16 HIS 163 HD2 0.01 0.14 -0.26 -0.04 6.97 6.81 2b3wA16 HIS 163 HE1 0.00 -0.11 -0.00 -0.04 7.75 7.60 2b3wA16 HIS 164 H 0.07 0.14 -0.39 -0.55 8.41 7.68 2b3wA16 HIS 164 HA 0.02 0.07 0.59 -0.75 4.63 4.56 2b3wA16 HIS 164 HB2 -0.10 0.19 -0.14 -0.04 3.26 3.17 2b3wA16 HIS 164 HB3 -0.10 -0.08 0.03 -0.04 3.20 3.01 2b3wA16 HIS 164 HD2 -0.01 0.02 0.05 -0.04 6.97 6.99 2b3wA16 HIS 164 HE1 -0.06 -0.08 -0.04 -0.04 7.75 7.53 2b3wA16 HIS 165 H 0.01 0.13 -0.02 -0.55 8.41 7.98 2b3wA16 HIS 165 HA -0.14 0.08 0.45 -0.75 4.63 4.27 2b3wA16 HIS 165 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 2b3wA16 HIS 165 HB3 -0.05 0.13 -0.04 -0.04 3.20 3.20 2b3wA16 HIS 165 HD2 0.02 0.09 -0.01 -0.04 6.97 7.03 2b3wA16 HIS 165 HE1 0.06 0.00 0.01 -0.04 7.75 7.78 2b3wA16 HIS 166 H -0.71 0.09 0.13 -0.55 8.41 7.38 2b3wA16 HIS 166 HA -0.16 0.07 0.48 -0.75 4.63 4.28 2b3wA16 HIS 166 HB2 -0.28 0.09 0.09 -0.04 3.26 3.12 2b3wA16 HIS 166 HB3 -0.10 -0.17 0.06 -0.04 3.20 2.95 2b3wA16 HIS 166 HD2 -0.38 0.03 0.06 -0.04 6.97 6.63 2b3wA16 HIS 166 HE1 -0.03 0.00 0.00 -0.04 7.75 7.68 2b3wA16 HIS 167 H 0.08 0.10 0.16 -0.55 8.41 8.20 2b3wA16 HIS 167 HA -0.14 0.15 0.36 -0.75 4.63 4.25 2b3wA16 HIS 167 HB2 -0.10 0.04 0.11 -0.04 3.26 3.28 2b3wA16 HIS 167 HB3 -0.11 -0.07 0.06 -0.04 3.20 3.04 2b3wA16 HIS 167 HD2 -0.12 0.04 0.04 -0.04 6.97 6.88 2b3wA16 HIS 167 HE1 -0.10 -0.02 -0.03 -0.04 7.75 7.57 2b3wA16 HIS 168 H 0.07 -0.07 -0.32 -0.55 8.41 7.55 2b3wA16 HIS 168 HA -0.09 0.25 0.35 -0.75 4.63 4.40 2b3wA16 HIS 168 HB2 0.00 -0.05 -0.04 -0.04 3.26 3.13 2b3wA16 HIS 168 HB3 -0.04 0.01 0.02 -0.04 3.20 3.15 2b3wA16 HIS 168 HD2 -0.13 0.02 0.08 -0.04 6.97 6.88 2b3wA16 HIS 168 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70