============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 8.065 7.425 6.695 -99.200 -91.000 TRP 6 1.040 10.784 12.532 3.423 -99.200 -91.000 TRP6 6 1.020 8.917 13.881 3.664 -99.200 -91.000 TYR 14 0.840 21.589 14.791 14.574 -99.200 -91.000 PHE 17 1.000 21.699 11.593 17.870 -99.200 -91.000 HIS 33 0.900 29.373 14.941 11.452 -99.200 -91.000 PHE 47 1.000 13.759 3.937 4.113 -99.200 -91.000 PHE 55 1.000 29.123 16.794 6.135 -99.200 -91.000 PHE 62 1.000 19.731 0.963 5.561 -99.200 -91.000 PHE 68 1.000 22.694 -1.502 8.022 -99.200 -91.000 TYR 70 0.840 26.295 4.366 9.144 -99.200 -91.000 TRP 82 1.040 19.255 3.369 11.100 -99.200 -91.000 TRP6 82 1.020 18.950 5.665 10.599 -99.200 -91.000 PHE 93 1.000 17.698 0.950 19.652 -99.200 -91.000 TYR 117 0.840 18.762 11.027 14.506 -99.200 -91.000 TYR 119 0.840 22.011 9.591 23.741 -99.200 -91.000 PHE 128 1.000 14.669 14.102 8.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aelA16 ALA 1 HA 0.01 -0.02 0.16 -0.75 4.34 3.73 1aelA16 ALA 1 HB3 -0.39 -0.06 0.03 -0.04 1.41 0.95 1aelA16 PHE 2 H -0.61 0.12 -0.01 -0.55 8.34 7.28 1aelA16 PHE 2 HA 0.60 -0.01 0.27 -0.75 4.62 4.73 1aelA16 PHE 2 HB2 0.35 -0.08 -0.06 -0.04 3.15 3.32 1aelA16 PHE 2 HB3 0.08 -0.05 -0.11 -0.04 3.06 2.93 1aelA16 PHE 2 HD2 -0.14 -0.05 -0.14 -0.04 7.28 6.91 1aelA16 PHE 2 HE2 -0.06 -0.14 -0.38 -0.04 7.38 6.76 1aelA16 PHE 2 HZ -0.03 -0.20 -0.11 -0.04 7.32 6.95 1aelA16 ASP 3 H 0.53 0.03 -0.10 -0.55 8.40 8.31 1aelA16 ASP 3 HA 0.22 -0.02 0.16 -0.75 4.63 4.23 1aelA16 ASP 3 HB2 0.10 0.09 0.15 -0.04 2.71 3.00 1aelA16 ASP 3 HB3 0.16 -0.24 0.11 -0.04 2.70 2.69 1aelA16 GLY 4 H 0.04 0.16 0.08 -0.55 8.43 8.16 1aelA16 GLY 4 HA2 -0.17 0.06 0.59 -0.51 4.01 3.98 1aelA16 GLY 4 HA3 -0.40 0.03 0.60 -0.51 4.01 3.74 1aelA16 THR 5 H -1.19 0.50 0.33 -0.55 8.28 7.37 1aelA16 THR 5 HA -0.31 -0.06 0.66 -0.75 4.39 3.92 1aelA16 THR 5 HB -0.19 -0.02 0.10 -0.04 4.32 4.17 1aelA16 THR 5 HG23 -0.19 0.12 -0.03 -0.04 1.22 1.09 1aelA16 TRP 6 H 0.01 0.33 0.17 -0.55 7.97 7.93 1aelA16 TRP 6 HA 0.12 0.10 0.48 -0.75 4.62 4.56 1aelA16 TRP 6 HB2 -0.06 -0.17 -0.05 -0.04 3.23 2.92 1aelA16 TRP 6 HB3 -0.04 0.02 -0.19 -0.04 3.23 2.98 1aelA16 TRP 6 HD1 -0.09 -0.00 -0.54 -0.04 7.22 6.55 1aelA16 TRP 6 HE1 0.15 -0.17 -0.32 -0.04 10.20 9.83 1aelA16 TRP 6 HE3 0.09 -0.25 0.18 -0.04 7.59 7.57 1aelA16 TRP 6 HZ2 0.02 0.33 0.12 -0.04 7.44 7.87 1aelA16 TRP 6 HZ3 0.04 -0.01 0.05 -0.04 7.13 7.18 1aelA16 TRP 6 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1aelA16 LYS 7 H 0.49 -0.03 -0.17 -0.55 8.42 8.15 1aelA16 LYS 7 HA 0.28 0.18 0.18 -0.75 4.32 4.21 1aelA16 LYS 7 HB2 0.09 0.06 0.17 -0.04 1.87 2.14 1aelA16 LYS 7 HB3 0.07 0.07 -0.22 -0.04 1.79 1.67 1aelA16 LYS 7 HG2 0.13 0.03 -0.99 -0.04 1.46 0.58 1aelA16 LYS 7 HG3 0.16 -0.33 -1.51 -0.04 1.46 -0.27 1aelA16 LYS 7 HD2 0.02 0.03 -0.34 -0.04 1.69 1.36 1aelA16 LYS 7 HD3 0.03 0.21 -0.04 -0.04 1.68 1.83 1aelA16 LYS 7 HE2 0.02 -0.32 0.00 -0.04 2.99 2.65 1aelA16 LYS 7 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1aelA16 VAL 8 H 0.08 0.31 0.03 -0.55 8.24 8.11 1aelA16 VAL 8 HA -0.93 -0.10 0.04 -0.75 4.13 2.39 1aelA16 VAL 8 HB -0.20 -0.06 -0.01 -0.04 2.12 1.81 1aelA16 VAL 8 HG13 -0.38 0.03 -0.09 -0.04 0.97 0.49 1aelA16 VAL 8 HG23 -0.65 -0.02 0.02 -0.04 0.95 0.26 1aelA16 ASP 9 H -0.23 0.12 0.66 -0.55 8.40 8.40 1aelA16 ASP 9 HA -0.04 0.04 0.47 -0.75 4.63 4.34 1aelA16 ASP 9 HB2 -0.01 -0.22 -0.12 -0.04 2.71 2.32 1aelA16 ASP 9 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.57 1aelA16 ARG 10 H -0.14 0.26 0.08 -0.55 8.46 8.11 1aelA16 ARG 10 HA -0.04 0.30 0.88 -0.75 4.34 4.72 1aelA16 ARG 10 HB2 -0.04 -0.08 0.01 -0.04 1.90 1.75 1aelA16 ARG 10 HB3 -0.03 0.12 -0.01 -0.04 1.80 1.84 1aelA16 ARG 10 HG2 -0.06 -0.01 -0.24 -0.04 1.67 1.32 1aelA16 ARG 10 HG3 -0.03 0.07 -0.16 -0.04 1.67 1.51 1aelA16 ARG 10 HD2 -0.02 0.07 -0.38 -0.04 3.22 2.85 1aelA16 ARG 10 HD3 -0.00 0.02 -0.18 -0.04 3.22 3.01 1aelA16 ASN 11 H -0.03 0.25 0.04 -0.55 8.53 8.24 1aelA16 ASN 11 HA -0.11 0.09 0.68 -0.75 4.76 4.67 1aelA16 ASN 11 HB2 0.02 -0.10 -0.01 -0.04 2.88 2.75 1aelA16 ASN 11 HB3 -0.05 0.16 -0.41 -0.04 2.79 2.45 1aelA16 ASN 11 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1aelA16 ASN 11 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 1aelA16 GLU 12 H -0.04 0.81 0.33 -0.55 8.60 9.15 1aelA16 GLU 12 HA 0.01 0.15 0.52 -0.75 4.29 4.22 1aelA16 GLU 12 HB2 -0.01 -0.08 0.20 -0.04 2.09 2.16 1aelA16 GLU 12 HB3 0.01 0.03 0.19 -0.04 1.99 2.18 1aelA16 GLU 12 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1aelA16 GLU 12 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1aelA16 ASN 13 H 0.02 0.07 0.22 -0.55 8.53 8.29 1aelA16 ASN 13 HA 0.05 0.14 0.49 -0.75 4.76 4.68 1aelA16 ASN 13 HB2 0.04 0.01 0.26 -0.04 2.88 3.15 1aelA16 ASN 13 HB3 0.09 0.10 -0.05 -0.04 2.79 2.90 1aelA16 ASN 13 HD21 0.03 -0.09 0.01 -0.04 7.03 6.93 1aelA16 ASN 13 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 1aelA16 TYR 14 H 0.09 0.11 -0.73 -0.55 8.29 7.22 1aelA16 TYR 14 HA -0.27 0.08 0.33 -0.75 4.56 3.94 1aelA16 TYR 14 HB2 -0.22 -0.10 -0.07 -0.04 3.06 2.63 1aelA16 TYR 14 HB3 -0.10 0.12 -0.11 -0.04 2.98 2.84 1aelA16 TYR 14 HD2 -0.71 -0.01 -0.06 -0.04 7.15 6.33 1aelA16 TYR 14 HE2 -1.22 -0.03 -0.02 -0.04 6.85 5.54 1aelA16 GLU 15 H 0.05 0.26 -0.17 -0.55 8.60 8.20 1aelA16 GLU 15 HA -0.07 0.12 0.49 -0.75 4.29 4.07 1aelA16 GLU 15 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 1aelA16 GLU 15 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1aelA16 GLU 15 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1aelA16 GLU 15 HG3 -0.04 -0.07 0.11 -0.04 2.34 2.30 1aelA16 LYS 16 H 0.03 0.13 -0.14 -0.55 8.42 7.89 1aelA16 LYS 16 HA -0.02 0.11 0.55 -0.75 4.32 4.21 1aelA16 LYS 16 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1aelA16 LYS 16 HB3 0.07 0.08 -0.02 -0.04 1.79 1.87 1aelA16 LYS 16 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1aelA16 LYS 16 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1aelA16 LYS 16 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 1aelA16 LYS 16 HD3 0.02 -0.07 0.06 -0.04 1.68 1.64 1aelA16 LYS 16 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1aelA16 LYS 16 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1aelA16 PHE 17 H 0.16 0.34 -0.13 -0.55 8.34 8.16 1aelA16 PHE 17 HA 0.16 0.05 0.37 -0.75 4.62 4.44 1aelA16 PHE 17 HB2 0.12 0.22 0.12 -0.04 3.15 3.57 1aelA16 PHE 17 HB3 -0.08 0.03 0.13 -0.04 3.06 3.10 1aelA16 PHE 17 HD2 -0.23 0.15 -0.01 -0.04 7.28 7.15 1aelA16 PHE 17 HE2 -0.17 -0.08 -0.04 -0.04 7.38 7.06 1aelA16 PHE 17 HZ 0.23 -0.03 -0.03 -0.04 7.32 7.45 1aelA16 MET 18 H -0.09 0.15 -0.64 -0.55 8.47 7.34 1aelA16 MET 18 HA -0.64 0.04 0.53 -0.75 4.52 3.70 1aelA16 MET 18 HB2 -0.20 0.17 0.16 -0.04 2.15 2.25 1aelA16 MET 18 HB3 -0.23 0.03 -0.05 -0.04 2.03 1.74 1aelA16 MET 18 HG2 -0.21 -0.01 -0.03 -0.04 2.63 2.34 1aelA16 MET 18 HG3 -0.30 -0.01 0.01 -0.04 2.56 2.22 1aelA16 MET 18 HE3 0.10 -0.02 -0.11 -0.04 2.10 2.03 1aelA16 GLU 19 H -0.17 0.34 -0.01 -0.55 8.60 8.22 1aelA16 GLU 19 HA -0.13 0.28 0.44 -0.75 4.29 4.13 1aelA16 GLU 19 HB2 -0.08 0.04 0.31 -0.04 2.09 2.31 1aelA16 GLU 19 HB3 -0.08 0.04 0.01 -0.04 1.99 1.92 1aelA16 GLU 19 HG2 -0.05 -0.05 0.00 -0.04 2.34 2.20 1aelA16 GLU 19 HG3 -0.07 0.06 0.08 -0.04 2.34 2.38 1aelA16 LYS 20 H -0.25 0.38 -0.44 -0.55 8.42 7.56 1aelA16 LYS 20 HA -0.11 0.11 0.42 -0.75 4.32 3.99 1aelA16 LYS 20 HB2 -0.40 0.02 0.00 -0.04 1.87 1.45 1aelA16 LYS 20 HB3 0.03 -0.02 0.05 -0.04 1.79 1.80 1aelA16 LYS 20 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.38 1aelA16 LYS 20 HG3 0.15 -0.01 -0.03 -0.04 1.46 1.53 1aelA16 LYS 20 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.66 1aelA16 LYS 20 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 1aelA16 LYS 20 HE2 -0.03 -0.01 -0.18 -0.04 2.99 2.72 1aelA16 LYS 20 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1aelA16 MET 21 H -0.49 0.47 -0.18 -0.55 8.47 7.73 1aelA16 MET 21 HA -0.27 0.03 0.50 -0.75 4.52 4.03 1aelA16 MET 21 HB2 -0.28 0.03 0.07 -0.04 2.15 1.93 1aelA16 MET 21 HB3 -0.26 -0.17 0.22 -0.04 2.03 1.78 1aelA16 MET 21 HG2 -0.94 -0.00 0.12 -0.04 2.63 1.76 1aelA16 MET 21 HG3 -0.70 0.12 0.23 -0.04 2.56 2.18 1aelA16 MET 21 HE3 -1.24 0.00 0.08 -0.04 2.10 0.90 1aelA16 GLY 22 H -0.18 0.14 -0.72 -0.55 8.43 7.12 1aelA16 GLY 22 HA2 -0.09 0.09 0.15 -0.51 4.01 3.65 1aelA16 GLY 22 HA3 -0.08 0.06 0.61 -0.51 4.01 4.09 1aelA16 ILE 23 H -0.16 0.14 0.00 -0.55 8.25 7.69 1aelA16 ILE 23 HA -0.09 0.12 0.69 -0.75 4.18 4.15 1aelA16 ILE 23 HB -0.18 -0.12 -0.63 -0.04 1.89 0.92 1aelA16 ILE 23 HG12 -0.22 -0.15 -0.17 -0.04 1.49 0.91 1aelA16 ILE 23 HG13 -0.11 0.16 -0.15 -0.04 1.21 1.07 1aelA16 ILE 23 HG23 -0.13 0.03 -0.16 -0.04 0.93 0.63 1aelA16 ILE 23 HD13 -0.17 -0.05 -0.26 -0.04 0.88 0.37 1aelA16 ASN 24 H -0.05 0.14 0.17 -0.55 8.53 8.24 1aelA16 ASN 24 HA -0.05 0.17 0.49 -0.75 4.76 4.62 1aelA16 ASN 24 HB2 -0.03 -0.10 0.16 -0.04 2.88 2.87 1aelA16 ASN 24 HB3 -0.03 -0.07 0.22 -0.04 2.79 2.87 1aelA16 ASN 24 HD21 -0.02 -0.06 0.09 -0.04 7.03 6.99 1aelA16 ASN 24 HD22 -0.03 0.07 0.05 -0.04 7.74 7.79 1aelA16 VAL 25 H -0.03 0.18 0.17 -0.55 8.24 8.01 1aelA16 VAL 25 HA -0.04 0.17 0.53 -0.75 4.13 4.05 1aelA16 VAL 25 HB -0.02 0.03 0.18 -0.04 2.12 2.26 1aelA16 VAL 25 HG13 -0.03 0.03 0.01 -0.04 0.97 0.95 1aelA16 VAL 25 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1aelA16 VAL 26 H -0.02 0.12 -0.13 -0.55 8.24 7.66 1aelA16 VAL 26 HA -0.01 0.10 0.40 -0.75 4.13 3.86 1aelA16 VAL 26 HB -0.01 0.00 0.10 -0.04 2.12 2.17 1aelA16 VAL 26 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1aelA16 VAL 26 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 1aelA16 LYS 27 H -0.05 0.11 -0.59 -0.55 8.42 7.35 1aelA16 LYS 27 HA -0.07 0.17 0.55 -0.75 4.32 4.22 1aelA16 LYS 27 HB2 -0.13 -0.02 0.04 -0.04 1.87 1.72 1aelA16 LYS 27 HB3 -0.10 0.20 0.02 -0.04 1.79 1.87 1aelA16 LYS 27 HG2 -0.31 0.13 0.07 -0.04 1.46 1.31 1aelA16 LYS 27 HG3 -0.37 -0.01 -0.00 -0.04 1.46 1.04 1aelA16 LYS 27 HD2 -0.18 -0.08 -0.01 -0.04 1.69 1.38 1aelA16 LYS 27 HD3 -0.13 0.13 -0.09 -0.04 1.68 1.55 1aelA16 LYS 27 HE2 -0.10 -0.08 -0.13 -0.04 2.99 2.63 1aelA16 LYS 27 HE3 -0.10 -0.07 0.02 -0.04 2.99 2.80 1aelA16 ARG 28 H -0.04 0.32 -0.38 -0.55 8.46 7.81 1aelA16 ARG 28 HA -0.03 -0.04 0.32 -0.75 4.34 3.83 1aelA16 ARG 28 HB2 -0.03 -0.06 0.23 -0.04 1.90 2.01 1aelA16 ARG 28 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.72 1aelA16 ARG 28 HG2 -0.01 -0.00 0.12 -0.04 1.67 1.73 1aelA16 ARG 28 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.64 1aelA16 ARG 28 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1aelA16 ARG 28 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1aelA16 LYS 29 H -0.02 0.10 -0.83 -0.55 8.42 7.11 1aelA16 LYS 29 HA 0.01 -0.03 0.39 -0.75 4.32 3.93 1aelA16 LYS 29 HB2 -0.00 0.27 0.10 -0.04 1.87 2.19 1aelA16 LYS 29 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 1aelA16 LYS 29 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1aelA16 LYS 29 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 1aelA16 LYS 29 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1aelA16 LYS 29 HD3 -0.01 0.15 0.10 -0.04 1.68 1.88 1aelA16 LYS 29 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1aelA16 LYS 29 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1aelA16 LEU 30 H 0.03 0.09 0.09 -0.55 8.37 8.03 1aelA16 LEU 30 HA 0.06 -0.05 0.39 -0.75 4.35 4.00 1aelA16 LEU 30 HB2 0.15 0.21 0.18 -0.04 1.64 2.14 1aelA16 LEU 30 HB3 0.16 -0.05 0.03 -0.04 1.64 1.74 1aelA16 LEU 30 HG 0.04 -0.18 -0.40 -0.04 1.64 1.06 1aelA16 LEU 30 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 1aelA16 LEU 30 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.88 1aelA16 GLY 31 H 0.05 0.82 -0.35 -0.55 8.43 8.40 1aelA16 GLY 31 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1aelA16 GLY 31 HA3 0.04 0.08 0.64 -0.51 4.01 4.25 1aelA16 ALA 32 H -0.02 0.05 0.07 -0.55 8.40 7.96 1aelA16 ALA 32 HA -0.03 -0.02 0.25 -0.75 4.34 3.79 1aelA16 ALA 32 HB3 0.19 0.04 -0.13 -0.04 1.41 1.47 1aelA16 HIS 33 H 0.32 0.09 -0.11 -0.55 8.41 8.16 1aelA16 HIS 33 HA 0.44 0.17 0.40 -0.75 4.63 4.88 1aelA16 HIS 33 HB2 0.26 -0.06 -0.11 -0.04 3.26 3.31 1aelA16 HIS 33 HB3 0.37 -0.14 0.12 -0.04 3.20 3.50 1aelA16 HIS 33 HD2 0.13 0.01 0.11 -0.04 6.97 7.17 1aelA16 HIS 33 HE1 0.01 -0.08 0.07 -0.04 7.75 7.71 1aelA16 ASP 34 H 0.42 0.15 0.10 -0.55 8.40 8.52 1aelA16 ASP 34 HA -0.08 -0.11 0.55 -0.75 4.63 4.24 1aelA16 ASP 34 HB2 0.05 -0.07 0.07 -0.04 2.71 2.71 1aelA16 ASP 34 HB3 0.18 0.06 0.13 -0.04 2.70 3.03 1aelA16 ASN 35 H -0.10 -0.05 0.22 -0.55 8.53 8.05 1aelA16 ASN 35 HA -0.06 0.32 0.79 -0.75 4.76 5.05 1aelA16 ASN 35 HB2 0.01 0.07 -0.08 -0.04 2.88 2.84 1aelA16 ASN 35 HB3 -0.04 -0.08 0.08 -0.04 2.79 2.72 1aelA16 ASN 35 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.79 1aelA16 ASN 35 HD22 -0.03 0.03 -0.13 -0.04 7.74 7.57 1aelA16 LEU 36 H -0.02 -0.00 -0.09 -0.55 8.37 7.71 1aelA16 LEU 36 HA 0.00 0.30 0.33 -0.75 4.35 4.23 1aelA16 LEU 36 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 1aelA16 LEU 36 HB3 -0.04 0.24 -0.35 -0.04 1.64 1.44 1aelA16 LEU 36 HG -0.03 -0.12 -0.44 -0.04 1.64 1.01 1aelA16 LEU 36 HD13 -0.03 0.04 0.04 -0.04 0.93 0.94 1aelA16 LEU 36 HD23 -0.10 0.06 -0.21 -0.04 0.89 0.61 1aelA16 LYS 37 H 0.02 0.31 0.01 -0.55 8.42 8.21 1aelA16 LYS 37 HA 0.15 0.21 0.48 -0.75 4.32 4.41 1aelA16 LYS 37 HB2 0.00 0.12 0.11 -0.04 1.87 2.06 1aelA16 LYS 37 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 1aelA16 LYS 37 HG2 0.03 -0.21 0.04 -0.04 1.46 1.27 1aelA16 LYS 37 HG3 0.02 0.07 -0.16 -0.04 1.46 1.34 1aelA16 LYS 37 HD2 -0.06 0.01 0.06 -0.04 1.69 1.66 1aelA16 LYS 37 HD3 -0.08 0.00 0.04 -0.04 1.68 1.60 1aelA16 LYS 37 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1aelA16 LYS 37 HE3 -0.04 0.00 0.04 -0.04 2.99 2.94 1aelA16 LEU 38 H 0.34 0.07 0.55 -0.55 8.37 8.79 1aelA16 LEU 38 HA 0.09 0.07 0.46 -0.75 4.35 4.21 1aelA16 LEU 38 HB2 0.51 -0.18 0.08 -0.04 1.64 2.01 1aelA16 LEU 38 HB3 0.07 -0.08 -0.05 -0.04 1.64 1.53 1aelA16 LEU 38 HG -0.36 -0.07 -0.06 -0.04 1.64 1.11 1aelA16 LEU 38 HD13 -0.15 0.06 -0.13 -0.04 0.93 0.67 1aelA16 LEU 38 HD23 0.30 -0.00 0.05 -0.04 0.89 1.19 1aelA16 THR 39 H 0.23 0.28 -0.02 -0.55 8.28 8.22 1aelA16 THR 39 HA 0.04 -0.30 0.34 -0.75 4.39 3.72 1aelA16 THR 39 HB -0.08 -0.04 0.10 -0.04 4.32 4.25 1aelA16 THR 39 HG23 -0.13 0.07 0.18 -0.04 1.22 1.30 1aelA16 ILE 40 H -0.07 0.15 -0.37 -0.55 8.25 7.40 1aelA16 ILE 40 HA -0.23 0.25 0.71 -0.75 4.18 4.16 1aelA16 ILE 40 HB 0.64 -0.10 -0.30 -0.04 1.89 2.10 1aelA16 ILE 40 HG12 -0.32 0.19 -0.19 -0.04 1.49 1.13 1aelA16 ILE 40 HG13 0.17 -0.12 -1.01 -0.04 1.21 0.21 1aelA16 ILE 40 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 1aelA16 ILE 40 HD13 -0.31 -0.02 -0.23 -0.04 0.88 0.29 1aelA16 THR 41 H -0.17 0.21 -0.40 -0.55 8.28 7.38 1aelA16 THR 41 HA 0.05 0.06 0.79 -0.75 4.39 4.54 1aelA16 THR 41 HB -0.04 0.04 0.15 -0.04 4.32 4.44 1aelA16 THR 41 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.17 1aelA16 GLN 42 H 0.16 0.05 0.00 -0.55 8.47 8.14 1aelA16 GLN 42 HA 0.19 0.11 0.31 -0.75 4.36 4.22 1aelA16 GLN 42 HB2 0.14 -0.00 0.13 -0.04 2.15 2.37 1aelA16 GLN 42 HB3 0.08 0.00 -0.07 -0.04 2.02 2.00 1aelA16 GLN 42 HG2 0.14 0.01 0.03 -0.04 2.40 2.54 1aelA16 GLN 42 HG3 0.14 0.05 0.03 -0.04 2.39 2.57 1aelA16 GLN 42 HE21 0.06 0.10 -0.01 -0.04 6.97 7.08 1aelA16 GLN 42 HE22 0.03 -0.06 0.07 -0.04 7.69 7.69 1aelA16 GLU 43 H 0.07 0.40 0.04 -0.55 8.60 8.56 1aelA16 GLU 43 HA 0.04 0.10 0.57 -0.75 4.29 4.25 1aelA16 GLU 43 HB2 0.08 -0.02 -0.39 -0.04 2.09 1.72 1aelA16 GLU 43 HB3 0.04 -0.09 -0.08 -0.04 1.99 1.83 1aelA16 GLU 43 HG2 0.02 0.03 0.07 -0.04 2.34 2.43 1aelA16 GLU 43 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22 1aelA16 GLY 44 H 0.03 0.07 -0.05 -0.55 8.43 7.94 1aelA16 GLY 44 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1aelA16 GLY 44 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 1aelA16 ASN 45 H -0.00 0.06 0.01 -0.55 8.53 8.05 1aelA16 ASN 45 HA -0.06 0.01 0.33 -0.75 4.76 4.29 1aelA16 ASN 45 HB2 -0.01 0.14 0.47 -0.04 2.88 3.44 1aelA16 ASN 45 HB3 -0.04 -0.04 0.05 -0.04 2.79 2.72 1aelA16 ASN 45 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 1aelA16 ASN 45 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1aelA16 LYS 46 H 0.00 0.32 -0.00 -0.55 8.42 8.18 1aelA16 LYS 46 HA 0.03 0.11 0.23 -0.75 4.32 3.94 1aelA16 LYS 46 HB2 0.10 -0.12 -0.47 -0.04 1.87 1.34 1aelA16 LYS 46 HB3 0.04 0.14 -0.05 -0.04 1.79 1.88 1aelA16 LYS 46 HG2 0.07 -0.00 -0.78 -0.04 1.46 0.71 1aelA16 LYS 46 HG3 0.08 -0.12 -0.34 -0.04 1.46 1.04 1aelA16 LYS 46 HD2 0.03 0.04 -0.17 -0.04 1.69 1.54 1aelA16 LYS 46 HD3 0.03 0.03 -0.24 -0.04 1.68 1.46 1aelA16 LYS 46 HE2 0.05 -0.11 -0.08 -0.04 2.99 2.82 1aelA16 LYS 46 HE3 0.03 0.12 -0.04 -0.04 2.99 3.06 1aelA16 PHE 47 H 0.31 0.18 0.07 -0.55 8.34 8.35 1aelA16 PHE 47 HA -0.04 0.22 0.53 -0.75 4.62 4.58 1aelA16 PHE 47 HB2 -0.04 -0.08 -0.71 -0.04 3.15 2.29 1aelA16 PHE 47 HB3 -0.03 0.03 -0.35 -0.04 3.06 2.67 1aelA16 PHE 47 HD2 -0.12 -0.10 0.04 -0.04 7.28 7.06 1aelA16 PHE 47 HE2 -0.20 0.02 -0.04 -0.04 7.38 7.12 1aelA16 PHE 47 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1aelA16 THR 48 H 0.03 0.50 0.09 -0.55 8.28 8.35 1aelA16 THR 48 HA -0.14 0.13 0.48 -0.75 4.39 4.10 1aelA16 THR 48 HB -0.06 -0.03 0.20 -0.04 4.32 4.40 1aelA16 THR 48 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1aelA16 VAL 49 H -0.42 0.92 0.64 -0.55 8.24 8.83 1aelA16 VAL 49 HA -0.34 -0.12 0.57 -0.75 4.13 3.49 1aelA16 VAL 49 HB -0.53 0.18 0.16 -0.04 2.12 1.88 1aelA16 VAL 49 HG13 -1.86 -0.09 -0.01 -0.04 0.97 -1.03 1aelA16 VAL 49 HG23 -0.45 -0.02 0.06 -0.04 0.95 0.50 1aelA16 LYS 50 H -0.16 0.17 0.21 -0.55 8.42 8.09 1aelA16 LYS 50 HA -0.14 0.03 0.85 -0.75 4.32 4.31 1aelA16 LYS 50 HB2 -0.07 0.05 0.17 -0.04 1.87 1.98 1aelA16 LYS 50 HB3 -0.07 -0.06 0.18 -0.04 1.79 1.79 1aelA16 LYS 50 HG2 -0.08 0.01 -0.04 -0.04 1.46 1.31 1aelA16 LYS 50 HG3 -0.10 0.05 -0.07 -0.04 1.46 1.30 1aelA16 LYS 50 HD2 -0.08 0.04 0.01 -0.04 1.69 1.63 1aelA16 LYS 50 HD3 -0.06 -0.09 0.05 -0.04 1.68 1.54 1aelA16 LYS 50 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1aelA16 LYS 50 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 1aelA16 GLU 51 H -0.05 0.04 0.29 -0.55 8.60 8.33 1aelA16 GLU 51 HA 0.00 -0.15 0.08 -0.75 4.29 3.47 1aelA16 GLU 51 HB2 -0.10 0.23 0.56 -0.04 2.09 2.74 1aelA16 GLU 51 HB3 -0.08 0.18 0.26 -0.04 1.99 2.31 1aelA16 GLU 51 HG2 0.01 -0.07 0.16 -0.04 2.34 2.39 1aelA16 GLU 51 HG3 0.05 -0.15 0.05 -0.04 2.34 2.26 1aelA16 SER 52 H -0.03 0.15 0.08 -0.55 8.46 8.10 1aelA16 SER 52 HA -0.05 0.19 0.90 -0.75 4.49 4.78 1aelA16 SER 52 HB2 -0.04 -0.05 0.19 -0.04 3.95 4.01 1aelA16 SER 52 HB3 -0.04 0.06 0.18 -0.04 3.93 4.08 1aelA16 SER 53 H -0.08 0.53 -0.51 -0.55 8.46 7.86 1aelA16 SER 53 HA -0.12 -0.02 0.14 -0.75 4.49 3.74 1aelA16 SER 53 HB2 -0.45 -0.02 0.14 -0.04 3.95 3.57 1aelA16 SER 53 HB3 -0.11 -0.20 0.10 -0.04 3.93 3.68 1aelA16 ASN 54 H -0.49 0.08 0.07 -0.55 8.53 7.64 1aelA16 ASN 54 HA -0.17 0.12 0.30 -0.75 4.76 4.25 1aelA16 ASN 54 HB2 -0.24 -0.03 0.14 -0.04 2.88 2.71 1aelA16 ASN 54 HB3 -0.56 0.04 -0.01 -0.04 2.79 2.22 1aelA16 ASN 54 HD21 0.23 0.05 0.01 -0.04 7.03 7.28 1aelA16 ASN 54 HD22 0.11 -0.01 0.03 -0.04 7.74 7.84 1aelA16 PHE 55 H -0.46 -0.12 -0.98 -0.55 8.34 6.22 1aelA16 PHE 55 HA -0.00 0.12 0.37 -0.75 4.62 4.35 1aelA16 PHE 55 HB2 -0.02 -0.02 -0.20 -0.04 3.15 2.87 1aelA16 PHE 55 HB3 -0.00 0.12 0.13 -0.04 3.06 3.26 1aelA16 PHE 55 HD2 -0.02 0.13 -0.22 -0.04 7.28 7.13 1aelA16 PHE 55 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.17 1aelA16 PHE 55 HZ 0.15 0.08 -0.10 -0.04 7.32 7.41 1aelA16 ARG 56 H -0.09 -0.05 -0.14 -0.55 8.46 7.63 1aelA16 ARG 56 HA 0.10 0.18 0.46 -0.75 4.34 4.33 1aelA16 ARG 56 HB2 0.04 -0.13 0.15 -0.04 1.90 1.92 1aelA16 ARG 56 HB3 0.05 0.11 0.12 -0.04 1.80 2.05 1aelA16 ARG 56 HG2 0.39 -0.04 -0.06 -0.04 1.67 1.91 1aelA16 ARG 56 HG3 0.17 -0.03 -0.01 -0.04 1.67 1.76 1aelA16 ARG 56 HD2 0.08 0.09 -0.04 -0.04 3.22 3.30 1aelA16 ARG 56 HD3 0.13 0.03 -0.12 -0.04 3.22 3.22 1aelA16 ASN 57 H 0.03 0.57 -0.46 -0.55 8.53 8.13 1aelA16 ASN 57 HA -0.04 -0.06 0.41 -0.75 4.76 4.32 1aelA16 ASN 57 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 1aelA16 ASN 57 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.76 1aelA16 ASN 57 HD21 -0.02 -0.01 -0.16 -0.04 7.03 6.81 1aelA16 ASN 57 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1aelA16 ILE 58 H -0.05 0.29 0.24 -0.55 8.25 8.17 1aelA16 ILE 58 HA -0.06 -0.03 0.36 -0.75 4.18 3.70 1aelA16 ILE 58 HB -0.05 -0.00 -0.56 -0.04 1.89 1.24 1aelA16 ILE 58 HG12 -0.10 -0.05 -0.03 -0.04 1.49 1.28 1aelA16 ILE 58 HG13 -0.09 -0.07 0.14 -0.04 1.21 1.15 1aelA16 ILE 58 HG23 -0.11 0.01 -0.36 -0.04 0.93 0.43 1aelA16 ILE 58 HD13 -0.04 0.02 0.08 -0.04 0.88 0.90 1aelA16 ASP 59 H -0.10 0.19 0.14 -0.55 8.40 8.08 1aelA16 ASP 59 HA -0.15 0.32 0.86 -0.75 4.63 4.91 1aelA16 ASP 59 HB2 -0.10 -0.12 -0.10 -0.04 2.71 2.35 1aelA16 ASP 59 HB3 -0.11 -0.09 0.06 -0.04 2.70 2.52 1aelA16 VAL 60 H -0.29 0.74 0.32 -0.55 8.24 8.47 1aelA16 VAL 60 HA -0.33 0.07 0.99 -0.75 4.13 4.11 1aelA16 VAL 60 HB -0.54 0.07 0.15 -0.04 2.12 1.76 1aelA16 VAL 60 HG13 -1.24 -0.01 -0.09 -0.04 0.97 -0.42 1aelA16 VAL 60 HG23 -0.33 -0.01 -0.21 -0.04 0.95 0.35 1aelA16 VAL 61 H -0.36 0.20 0.12 -0.55 8.24 7.64 1aelA16 VAL 61 HA -0.21 0.30 0.72 -0.75 4.13 4.20 1aelA16 VAL 61 HB -0.06 -0.02 0.04 -0.04 2.12 2.04 1aelA16 VAL 61 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.55 1aelA16 VAL 61 HG23 -0.12 0.05 -0.32 -0.04 0.95 0.51 1aelA16 PHE 62 H -0.02 0.24 0.12 -0.55 8.34 8.12 1aelA16 PHE 62 HA 0.07 0.07 0.64 -0.75 4.62 4.65 1aelA16 PHE 62 HB2 0.18 0.11 -0.19 -0.04 3.15 3.22 1aelA16 PHE 62 HB3 0.16 0.07 0.01 -0.04 3.06 3.26 1aelA16 PHE 62 HD2 0.05 0.04 -0.04 -0.04 7.28 7.28 1aelA16 PHE 62 HE2 -0.41 -0.03 0.02 -0.04 7.38 6.91 1aelA16 PHE 62 HZ -0.83 -0.08 0.00 -0.04 7.32 6.38 1aelA16 GLU 63 H 0.18 0.20 0.02 -0.55 8.60 8.45 1aelA16 GLU 63 HA 0.05 -0.11 0.40 -0.75 4.29 3.87 1aelA16 GLU 63 HB2 0.03 0.03 0.12 -0.04 2.09 2.24 1aelA16 GLU 63 HB3 0.01 -0.01 0.04 -0.04 1.99 2.00 1aelA16 GLU 63 HG2 0.04 -0.00 0.10 -0.04 2.34 2.43 1aelA16 GLU 63 HG3 0.06 0.02 0.09 -0.04 2.34 2.46 1aelA16 LEU 64 H -0.03 0.04 0.16 -0.55 8.37 7.99 1aelA16 LEU 64 HA -0.16 0.00 0.33 -0.75 4.35 3.77 1aelA16 LEU 64 HB2 -0.03 0.04 -0.12 -0.04 1.64 1.48 1aelA16 LEU 64 HB3 -0.05 -0.03 0.14 -0.04 1.64 1.66 1aelA16 LEU 64 HG -0.06 0.00 -0.10 -0.04 1.64 1.44 1aelA16 LEU 64 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1aelA16 LEU 64 HD23 -0.17 -0.02 -0.20 -0.04 0.89 0.45 1aelA16 GLY 65 H -0.02 -0.09 0.09 -0.55 8.43 7.86 1aelA16 GLY 65 HA2 0.02 0.26 0.50 -0.51 4.01 4.28 1aelA16 GLY 65 HA3 -0.01 -0.16 -0.39 -0.51 4.01 2.94 1aelA16 VAL 66 H -0.14 -0.03 0.02 -0.55 8.24 7.55 1aelA16 VAL 66 HA -0.23 -0.12 0.39 -0.75 4.13 3.42 1aelA16 VAL 66 HB -0.22 -0.06 0.08 -0.04 2.12 1.88 1aelA16 VAL 66 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.63 1aelA16 VAL 66 HG23 -0.46 0.01 0.04 -0.04 0.95 0.49 1aelA16 ASP 67 H -0.28 -0.01 0.08 -0.55 8.40 7.63 1aelA16 ASP 67 HA -0.26 0.15 0.12 -0.75 4.63 3.89 1aelA16 ASP 67 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.62 1aelA16 ASP 67 HB3 -0.11 -0.01 0.05 -0.04 2.70 2.58 1aelA16 PHE 68 H 0.00 0.03 -0.02 -0.55 8.34 7.79 1aelA16 PHE 68 HA 0.03 0.21 0.84 -0.75 4.62 4.96 1aelA16 PHE 68 HB2 0.14 0.00 0.23 -0.04 3.15 3.48 1aelA16 PHE 68 HB3 0.18 -0.10 0.09 -0.04 3.06 3.19 1aelA16 PHE 68 HD2 -0.01 -0.12 0.02 -0.04 7.28 7.12 1aelA16 PHE 68 HE2 -0.53 -0.08 0.03 -0.04 7.38 6.76 1aelA16 PHE 68 HZ -0.99 -0.07 0.01 -0.04 7.32 6.24 1aelA16 ALA 69 H 0.34 0.40 0.33 -0.55 8.40 8.92 1aelA16 ALA 69 HA 0.15 -0.17 -0.09 -0.75 4.34 3.47 1aelA16 ALA 69 HB3 0.10 0.05 0.19 -0.04 1.41 1.72 1aelA16 TYR 70 H 0.30 0.31 0.19 -0.55 8.29 8.54 1aelA16 TYR 70 HA 0.08 0.17 0.87 -0.75 4.56 4.93 1aelA16 TYR 70 HB2 0.04 0.08 0.01 -0.04 3.06 3.15 1aelA16 TYR 70 HB3 0.06 0.00 0.08 -0.04 2.98 3.08 1aelA16 TYR 70 HD2 -0.04 -0.03 0.00 -0.04 7.15 7.04 1aelA16 TYR 70 HE2 -0.00 -0.06 -0.01 -0.04 6.85 6.74 1aelA16 SER 71 H 0.03 0.30 -0.04 -0.55 8.46 8.21 1aelA16 SER 71 HA -0.10 -0.08 -0.01 -0.75 4.49 3.54 1aelA16 SER 71 HB2 -0.03 -0.14 -0.60 -0.04 3.95 3.14 1aelA16 SER 71 HB3 0.01 0.31 -0.28 -0.04 3.93 3.92 1aelA16 LEU 72 H -0.08 0.12 -0.09 -0.55 8.37 7.78 1aelA16 LEU 72 HA 0.02 0.23 0.61 -0.75 4.35 4.45 1aelA16 LEU 72 HB2 0.12 0.01 0.05 -0.04 1.64 1.77 1aelA16 LEU 72 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.70 1aelA16 LEU 72 HG 0.35 -0.03 0.00 -0.04 1.64 1.92 1aelA16 LEU 72 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.72 1aelA16 LEU 72 HD23 0.50 0.02 -0.20 -0.04 0.89 1.17 1aelA16 ALA 73 H 0.06 0.43 -0.09 -0.55 8.40 8.25 1aelA16 ALA 73 HA 0.19 0.08 0.20 -0.75 4.34 4.05 1aelA16 ALA 73 HB3 0.31 0.03 0.02 -0.04 1.41 1.73 1aelA16 ASP 74 H 0.08 -0.07 -0.39 -0.55 8.40 7.47 1aelA16 ASP 74 HA 0.06 -0.01 0.18 -0.75 4.63 4.11 1aelA16 ASP 74 HB2 0.26 0.31 0.44 -0.04 2.71 3.68 1aelA16 ASP 74 HB3 0.07 -0.05 0.22 -0.04 2.70 2.91 1aelA16 GLY 75 H 0.00 -0.17 -0.32 -0.55 8.43 7.39 1aelA16 GLY 75 HA2 -0.07 0.34 0.68 -0.51 4.01 4.44 1aelA16 GLY 75 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 1aelA16 THR 76 H -0.01 0.16 -0.29 -0.55 8.28 7.60 1aelA16 THR 76 HA -0.00 0.09 0.38 -0.75 4.39 4.10 1aelA16 THR 76 HB -0.04 0.07 -0.46 -0.04 4.32 3.85 1aelA16 THR 76 HG23 -0.02 0.01 0.11 -0.04 1.22 1.28 1aelA16 GLU 77 H -0.03 0.76 0.14 -0.55 8.60 8.92 1aelA16 GLU 77 HA 0.01 0.03 0.06 -0.75 4.29 3.64 1aelA16 GLU 77 HB2 0.02 -0.24 -0.17 -0.04 2.09 1.66 1aelA16 GLU 77 HB3 0.05 -0.05 -0.37 -0.04 1.99 1.58 1aelA16 GLU 77 HG2 0.06 0.03 -0.08 -0.04 2.34 2.31 1aelA16 GLU 77 HG3 0.06 0.16 0.10 -0.04 2.34 2.61 1aelA16 LEU 78 H 0.06 0.23 -0.47 -0.55 8.37 7.65 1aelA16 LEU 78 HA 0.11 -0.03 0.51 -0.75 4.35 4.19 1aelA16 LEU 78 HB2 0.11 0.41 0.15 -0.04 1.64 2.27 1aelA16 LEU 78 HB3 0.28 -0.02 -0.04 -0.04 1.64 1.82 1aelA16 LEU 78 HG 0.12 -0.10 -0.02 -0.04 1.64 1.60 1aelA16 LEU 78 HD13 0.09 0.05 -0.17 -0.04 0.93 0.86 1aelA16 LEU 78 HD23 0.25 0.02 -0.09 -0.04 0.89 1.03 1aelA16 THR 79 H 0.12 0.51 -0.19 -0.55 8.28 8.17 1aelA16 THR 79 HA 0.16 -0.02 0.75 -0.75 4.39 4.53 1aelA16 THR 79 HB 0.08 0.03 0.03 -0.04 4.32 4.42 1aelA16 THR 79 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 1aelA16 GLY 80 H 0.20 -0.10 -0.88 -0.55 8.43 7.11 1aelA16 GLY 80 HA2 0.04 0.27 0.62 -0.51 4.01 4.44 1aelA16 GLY 80 HA3 0.06 -0.19 0.28 -0.51 4.01 3.65 1aelA16 THR 81 H -0.06 0.08 -0.01 -0.55 8.28 7.74 1aelA16 THR 81 HA 0.03 0.45 0.42 -0.75 4.39 4.53 1aelA16 THR 81 HB -0.09 -0.24 -0.01 -0.04 4.32 3.95 1aelA16 THR 81 HG23 -0.12 0.01 -0.44 -0.04 1.22 0.63 1aelA16 TRP 82 H 0.53 0.27 -0.16 -0.55 7.97 8.08 1aelA16 TRP 82 HA -0.07 0.05 0.17 -0.75 4.62 4.02 1aelA16 TRP 82 HB2 0.15 0.10 0.14 -0.04 3.23 3.58 1aelA16 TRP 82 HB3 0.08 0.02 -0.07 -0.04 3.23 3.21 1aelA16 TRP 82 HD1 0.11 -0.13 -0.14 -0.04 7.22 7.02 1aelA16 TRP 82 HE1 0.16 -0.12 -0.03 -0.04 10.20 10.18 1aelA16 TRP 82 HE3 0.11 -0.00 -0.04 -0.04 7.59 7.62 1aelA16 TRP 82 HZ2 0.21 -0.09 0.02 -0.04 7.44 7.54 1aelA16 TRP 82 HZ3 -0.01 0.01 0.05 -0.04 7.13 7.13 1aelA16 TRP 82 HH2 0.09 -0.08 0.03 -0.04 7.19 7.19 1aelA16 THR 83 H -0.01 0.11 0.35 -0.55 8.28 8.18 1aelA16 THR 83 HA -0.00 0.08 0.68 -0.75 4.39 4.40 1aelA16 THR 83 HB -0.04 -0.01 0.18 -0.04 4.32 4.41 1aelA16 THR 83 HG23 -0.03 -0.04 0.00 -0.04 1.22 1.10 1aelA16 MET 84 H -0.05 0.11 0.03 -0.55 8.47 8.01 1aelA16 MET 84 HA -0.01 0.07 0.67 -0.75 4.52 4.49 1aelA16 MET 84 HB2 -0.03 -0.14 -0.39 -0.04 2.15 1.54 1aelA16 MET 84 HB3 -0.16 0.04 -0.25 -0.04 2.03 1.62 1aelA16 MET 84 HG2 -0.20 -0.00 -0.10 -0.04 2.63 2.29 1aelA16 MET 84 HG3 -0.05 0.08 -0.16 -0.04 2.56 2.39 1aelA16 MET 84 HE3 -0.14 -0.01 -0.03 -0.04 2.10 1.88 1aelA16 GLU 85 H 0.06 0.05 0.03 -0.55 8.60 8.19 1aelA16 GLU 85 HA 0.01 0.14 0.52 -0.75 4.29 4.21 1aelA16 GLU 85 HB2 0.02 0.25 -0.26 -0.04 2.09 2.06 1aelA16 GLU 85 HB3 0.04 -0.27 0.08 -0.04 1.99 1.80 1aelA16 GLU 85 HG2 0.01 0.02 0.21 -0.04 2.34 2.54 1aelA16 GLU 85 HG3 0.01 0.11 0.10 -0.04 2.34 2.51 1aelA16 GLY 86 H 0.02 0.21 0.18 -0.55 8.43 8.30 1aelA16 GLY 86 HA2 0.04 0.11 0.49 -0.51 4.01 4.14 1aelA16 GLY 86 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1aelA16 ASN 87 H 0.05 -0.09 -0.44 -0.55 8.53 7.51 1aelA16 ASN 87 HA 0.00 0.20 0.60 -0.75 4.76 4.80 1aelA16 ASN 87 HB2 -0.07 0.07 0.23 -0.04 2.88 3.07 1aelA16 ASN 87 HB3 -0.02 0.15 -0.07 -0.04 2.79 2.81 1aelA16 ASN 87 HD21 -0.04 0.03 0.04 -0.04 7.03 7.02 1aelA16 ASN 87 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.63 1aelA16 LYS 88 H 0.17 0.04 -0.09 -0.55 8.42 7.99 1aelA16 LYS 88 HA 0.33 0.06 0.66 -0.75 4.32 4.61 1aelA16 LYS 88 HB2 0.06 0.22 -0.10 -0.04 1.87 2.02 1aelA16 LYS 88 HB3 0.05 -0.03 0.20 -0.04 1.79 1.97 1aelA16 LYS 88 HG2 0.03 -0.11 -0.71 -0.04 1.46 0.63 1aelA16 LYS 88 HG3 0.04 -0.05 -0.12 -0.04 1.46 1.30 1aelA16 LYS 88 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1aelA16 LYS 88 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1aelA16 LYS 88 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1aelA16 LYS 88 HE3 0.00 0.09 -0.09 -0.04 2.99 2.96 1aelA16 LEU 89 H 0.25 0.03 0.12 -0.55 8.37 8.23 1aelA16 LEU 89 HA -0.04 0.14 0.45 -0.75 4.35 4.14 1aelA16 LEU 89 HB2 0.01 -0.27 -0.17 -0.04 1.64 1.16 1aelA16 LEU 89 HB3 0.01 0.08 -0.25 -0.04 1.64 1.43 1aelA16 LEU 89 HG 0.22 0.16 -0.13 -0.04 1.64 1.85 1aelA16 LEU 89 HD13 -0.18 -0.01 -0.14 -0.04 0.93 0.56 1aelA16 LEU 89 HD23 -0.11 -0.03 -0.19 -0.04 0.89 0.52 1aelA16 VAL 90 H 0.02 0.43 0.10 -0.55 8.24 8.25 1aelA16 VAL 90 HA -0.10 0.08 0.55 -0.75 4.13 3.91 1aelA16 VAL 90 HB -0.10 -0.15 0.15 -0.04 2.12 1.97 1aelA16 VAL 90 HG13 -0.08 -0.01 0.06 -0.04 0.97 0.90 1aelA16 VAL 90 HG23 -0.02 0.06 -0.55 -0.04 0.95 0.40 1aelA16 GLY 91 H -0.33 0.62 -0.67 -0.55 8.43 7.50 1aelA16 GLY 91 HA2 -1.52 0.12 0.25 -0.51 4.01 2.34 1aelA16 GLY 91 HA3 -1.18 -0.13 -0.44 -0.51 4.01 1.74 1aelA16 LYS 92 H -0.39 0.11 -0.71 -0.55 8.42 6.88 1aelA16 LYS 92 HA -0.92 0.05 0.13 -0.75 4.32 2.83 1aelA16 LYS 92 HB2 -0.25 0.08 -0.75 -0.04 1.87 0.91 1aelA16 LYS 92 HB3 -0.62 -0.18 0.04 -0.04 1.79 0.99 1aelA16 LYS 92 HG2 -0.30 -0.04 -0.17 -0.04 1.46 0.91 1aelA16 LYS 92 HG3 -0.20 0.15 0.04 -0.04 1.46 1.41 1aelA16 LYS 92 HD2 -1.12 -0.05 -0.00 -0.04 1.69 0.48 1aelA16 LYS 92 HD3 -0.48 -0.03 -0.02 -0.04 1.68 1.11 1aelA16 LYS 92 HE2 -0.13 0.02 0.01 -0.04 2.99 2.84 1aelA16 LYS 92 HE3 -0.18 0.07 0.04 -0.04 2.99 2.87 1aelA16 PHE 93 H -0.62 0.25 0.14 -0.55 8.34 7.56 1aelA16 PHE 93 HA 0.04 0.02 0.34 -0.75 4.62 4.27 1aelA16 PHE 93 HB2 0.03 0.29 0.04 -0.04 3.15 3.47 1aelA16 PHE 93 HB3 0.02 -0.22 0.02 -0.04 3.06 2.84 1aelA16 PHE 93 HD2 0.00 0.04 -0.81 -0.04 7.28 6.47 1aelA16 PHE 93 HE2 -0.00 0.08 -0.11 -0.04 7.38 7.31 1aelA16 PHE 93 HZ -0.00 0.06 -0.06 -0.04 7.32 7.27 1aelA16 LYS 94 H 0.31 -0.06 0.00 -0.55 8.42 8.12 1aelA16 LYS 94 HA 0.11 0.22 0.31 -0.75 4.32 4.20 1aelA16 LYS 94 HB2 0.23 0.22 0.53 -0.04 1.87 2.82 1aelA16 LYS 94 HB3 0.11 0.09 0.20 -0.04 1.79 2.15 1aelA16 LYS 94 HG2 0.04 0.06 0.06 -0.04 1.46 1.57 1aelA16 LYS 94 HG3 0.20 -0.01 -0.11 -0.04 1.46 1.50 1aelA16 LYS 94 HD2 0.21 -0.04 -0.01 -0.04 1.69 1.82 1aelA16 LYS 94 HD3 0.10 -0.01 0.04 -0.04 1.68 1.78 1aelA16 LYS 94 HE2 -0.02 0.17 0.06 -0.04 2.99 3.16 1aelA16 LYS 94 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1aelA16 ARG 95 H 0.07 0.01 0.22 -0.55 8.46 8.21 1aelA16 ARG 95 HA 0.06 0.11 0.44 -0.75 4.34 4.20 1aelA16 ARG 95 HB2 0.00 -0.23 -0.03 -0.04 1.90 1.60 1aelA16 ARG 95 HB3 -0.00 0.20 0.42 -0.04 1.80 2.37 1aelA16 ARG 95 HG2 -0.02 -0.10 0.12 -0.04 1.67 1.62 1aelA16 ARG 95 HG3 -0.06 0.24 0.20 -0.04 1.67 2.01 1aelA16 ARG 95 HD2 0.08 -0.30 0.17 -0.04 3.22 3.13 1aelA16 ARG 95 HD3 -0.00 0.00 0.10 -0.04 3.22 3.28 1aelA16 VAL 96 H 0.02 0.14 0.20 -0.55 8.24 8.04 1aelA16 VAL 96 HA 0.02 0.24 0.76 -0.75 4.13 4.40 1aelA16 VAL 96 HB 0.03 -0.10 0.04 -0.04 2.12 2.05 1aelA16 VAL 96 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1aelA16 VAL 96 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 1aelA16 ASP 97 H -0.01 -0.01 0.18 -0.55 8.40 8.01 1aelA16 ASP 97 HA -0.01 0.11 0.43 -0.75 4.63 4.40 1aelA16 ASP 97 HB2 -0.03 0.01 0.18 -0.04 2.71 2.83 1aelA16 ASP 97 HB3 -0.04 -0.06 0.19 -0.04 2.70 2.75 1aelA16 ASN 98 H -0.01 -0.22 -0.51 -0.55 8.53 7.24 1aelA16 ASN 98 HA -0.00 0.23 0.31 -0.75 4.76 4.54 1aelA16 ASN 98 HB2 -0.01 0.33 -0.13 -0.04 2.88 3.02 1aelA16 ASN 98 HB3 -0.02 -0.08 -0.20 -0.04 2.79 2.45 1aelA16 ASN 98 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1aelA16 ASN 98 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1aelA16 GLY 99 H 0.01 0.22 -0.45 -0.55 8.43 7.66 1aelA16 GLY 99 HA2 0.03 -0.16 0.23 -0.51 4.01 3.60 1aelA16 GLY 99 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 1aelA16 LYS 100 H 0.00 -0.21 -0.02 -0.55 8.42 7.64 1aelA16 LYS 100 HA -0.01 0.22 0.40 -0.75 4.32 4.17 1aelA16 LYS 100 HB2 0.02 -0.19 0.10 -0.04 1.87 1.75 1aelA16 LYS 100 HB3 0.10 -0.18 0.14 -0.04 1.79 1.81 1aelA16 LYS 100 HG2 -0.12 0.05 0.05 -0.04 1.46 1.40 1aelA16 LYS 100 HG3 0.13 0.08 -0.03 -0.04 1.46 1.60 1aelA16 LYS 100 HD2 0.01 0.21 -0.30 -0.04 1.69 1.57 1aelA16 LYS 100 HD3 -0.02 -0.27 -0.25 -0.04 1.68 1.10 1aelA16 LYS 100 HE2 -0.04 0.02 -0.11 -0.04 2.99 2.82 1aelA16 LYS 100 HE3 0.00 0.05 -0.10 -0.04 2.99 2.91 1aelA16 GLU 101 H 0.02 0.05 0.09 -0.55 8.60 8.21 1aelA16 GLU 101 HA -0.45 0.09 0.53 -0.75 4.29 3.71 1aelA16 GLU 101 HB2 -0.48 -0.04 0.08 -0.04 2.09 1.61 1aelA16 GLU 101 HB3 -0.94 0.06 0.01 -0.04 1.99 1.08 1aelA16 GLU 101 HG2 -2.09 0.02 -0.10 -0.04 2.34 0.13 1aelA16 GLU 101 HG3 -2.33 0.12 -0.02 -0.04 2.34 0.07 1aelA16 LEU 102 H 0.24 0.11 -0.09 -0.55 8.37 8.09 1aelA16 LEU 102 HA 0.52 0.03 0.24 -0.75 4.35 4.38 1aelA16 LEU 102 HB2 0.20 0.19 0.13 -0.04 1.64 2.12 1aelA16 LEU 102 HB3 0.49 -0.06 -0.03 -0.04 1.64 2.00 1aelA16 LEU 102 HG 0.11 -0.07 0.09 -0.04 1.64 1.74 1aelA16 LEU 102 HD13 0.12 0.00 0.05 -0.04 0.93 1.06 1aelA16 LEU 102 HD23 0.30 0.03 0.02 -0.04 0.89 1.20 1aelA16 ILE 103 H 0.24 0.67 -0.26 -0.55 8.25 8.34 1aelA16 ILE 103 HA -0.09 -0.06 0.16 -0.75 4.18 3.44 1aelA16 ILE 103 HB 0.21 0.27 -0.48 -0.04 1.89 1.85 1aelA16 ILE 103 HG12 0.69 0.03 -0.29 -0.04 1.49 1.89 1aelA16 ILE 103 HG13 0.26 0.06 -0.04 -0.04 1.21 1.45 1aelA16 ILE 103 HG23 0.04 0.02 0.11 -0.04 0.93 1.06 1aelA16 ILE 103 HD13 -0.09 -0.07 -0.00 -0.04 0.88 0.68 1aelA16 ALA 104 H -0.12 0.01 -0.68 -0.55 8.40 7.06 1aelA16 ALA 104 HA -1.06 0.07 0.18 -0.75 4.34 2.77 1aelA16 ALA 104 HB3 -1.50 0.00 0.12 -0.04 1.41 -0.01 1aelA16 VAL 105 H -0.15 0.19 -0.16 -0.55 8.24 7.58 1aelA16 VAL 105 HA -0.11 -0.10 0.32 -0.75 4.13 3.49 1aelA16 VAL 105 HB 0.00 -0.16 -0.00 -0.04 2.12 1.92 1aelA16 VAL 105 HG13 -0.03 0.10 0.21 -0.04 0.97 1.22 1aelA16 VAL 105 HG23 0.00 0.12 -0.10 -0.04 0.95 0.94 1aelA16 ARG 106 H 0.01 0.18 -0.04 -0.55 8.46 8.07 1aelA16 ARG 106 HA 0.03 -0.08 -0.87 -0.75 4.34 2.66 1aelA16 ARG 106 HB2 -0.09 0.32 -0.26 -0.04 1.90 1.83 1aelA16 ARG 106 HB3 -0.08 -0.07 -0.39 -0.04 1.80 1.22 1aelA16 ARG 106 HG2 -0.71 -0.12 -0.08 -0.04 1.67 0.72 1aelA16 ARG 106 HG3 -0.29 0.12 -0.01 -0.04 1.67 1.46 1aelA16 ARG 106 HD2 -0.40 0.07 -0.07 -0.04 3.22 2.78 1aelA16 ARG 106 HD3 -2.00 -0.17 -0.05 -0.04 3.22 0.96 1aelA16 GLU 107 H 0.09 0.15 -0.01 -0.55 8.60 8.28 1aelA16 GLU 107 HA 0.16 -0.09 0.52 -0.75 4.29 4.13 1aelA16 GLU 107 HB2 -0.02 -0.16 -0.05 -0.04 2.09 1.82 1aelA16 GLU 107 HB3 0.00 0.27 -0.03 -0.04 1.99 2.19 1aelA16 GLU 107 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 1aelA16 GLU 107 HG3 0.02 0.03 -0.13 -0.04 2.34 2.22 1aelA16 ILE 108 H -0.07 0.34 0.66 -0.55 8.25 8.63 1aelA16 ILE 108 HA -0.24 -0.21 0.12 -0.75 4.18 3.10 1aelA16 ILE 108 HB -0.36 -0.07 -0.49 -0.04 1.89 0.93 1aelA16 ILE 108 HG12 -0.40 -0.07 -0.19 -0.04 1.49 0.79 1aelA16 ILE 108 HG13 -0.57 0.03 -0.05 -0.04 1.21 0.58 1aelA16 ILE 108 HG23 -1.12 0.05 -0.04 -0.04 0.93 -0.22 1aelA16 ILE 108 HD13 -1.24 -0.01 -0.16 -0.04 0.88 -0.57 1aelA16 SER 109 H -0.14 -0.01 -0.19 -0.55 8.46 7.57 1aelA16 SER 109 HA -0.12 0.08 0.41 -0.75 4.49 4.11 1aelA16 SER 109 HB2 -0.09 0.34 -0.08 -0.04 3.95 4.08 1aelA16 SER 109 HB3 -0.07 -0.15 -0.15 -0.04 3.93 3.53 1aelA16 GLY 110 H -0.05 0.18 0.06 -0.55 8.43 8.07 1aelA16 GLY 110 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 1aelA16 GLY 110 HA3 -0.01 0.12 0.41 -0.51 4.01 4.02 1aelA16 ASN 111 H 0.04 0.13 0.11 -0.55 8.53 8.26 1aelA16 ASN 111 HA 0.08 0.05 0.33 -0.75 4.76 4.47 1aelA16 ASN 111 HB2 0.04 -0.04 -0.09 -0.04 2.88 2.74 1aelA16 ASN 111 HB3 0.03 0.07 0.20 -0.04 2.79 3.05 1aelA16 ASN 111 HD21 0.10 -0.00 -0.01 -0.04 7.03 7.08 1aelA16 ASN 111 HD22 0.10 0.02 0.02 -0.04 7.74 7.83 1aelA16 GLU 112 H -0.04 -0.03 -0.54 -0.55 8.60 7.44 1aelA16 GLU 112 HA 0.00 0.19 0.73 -0.75 4.29 4.46 1aelA16 GLU 112 HB2 -0.06 0.09 -0.22 -0.04 2.09 1.86 1aelA16 GLU 112 HB3 -0.07 -0.30 0.06 -0.04 1.99 1.64 1aelA16 GLU 112 HG2 -0.02 0.14 0.05 -0.04 2.34 2.47 1aelA16 GLU 112 HG3 -0.01 -0.24 0.09 -0.04 2.34 2.14 1aelA16 LEU 113 H -0.01 0.07 0.14 -0.55 8.37 8.02 1aelA16 LEU 113 HA -0.27 0.26 0.41 -0.75 4.35 4.01 1aelA16 LEU 113 HB2 0.29 -0.29 0.07 -0.04 1.64 1.67 1aelA16 LEU 113 HB3 -0.28 0.03 0.24 -0.04 1.64 1.59 1aelA16 LEU 113 HG -1.24 0.12 0.23 -0.04 1.64 0.72 1aelA16 LEU 113 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1aelA16 LEU 113 HD23 -1.23 -0.05 -0.02 -0.04 0.89 -0.45 1aelA16 ILE 114 H -0.01 0.11 0.16 -0.55 8.25 7.95 1aelA16 ILE 114 HA 0.07 -0.09 0.36 -0.75 4.18 3.77 1aelA16 ILE 114 HB 0.03 0.04 0.02 -0.04 1.89 1.95 1aelA16 ILE 114 HG12 -0.02 -0.13 -0.03 -0.04 1.49 1.26 1aelA16 ILE 114 HG13 0.00 0.07 -0.10 -0.04 1.21 1.14 1aelA16 ILE 114 HG23 0.02 0.03 0.01 -0.04 0.93 0.95 1aelA16 ILE 114 HD13 -0.03 0.05 -0.01 -0.04 0.88 0.85 1aelA16 GLN 115 H 0.21 0.09 0.45 -0.55 8.47 8.67 1aelA16 GLN 115 HA 0.19 0.25 0.09 -0.75 4.36 4.13 1aelA16 GLN 115 HB2 0.14 -0.30 0.29 -0.04 2.15 2.24 1aelA16 GLN 115 HB3 0.41 0.14 0.01 -0.04 2.02 2.53 1aelA16 GLN 115 HG2 0.04 0.10 0.07 -0.04 2.40 2.56 1aelA16 GLN 115 HG3 0.06 -0.13 0.17 -0.04 2.39 2.45 1aelA16 GLN 115 HE21 -0.57 -0.16 -0.05 -0.04 6.97 6.15 1aelA16 GLN 115 HE22 -0.38 0.44 -0.04 -0.04 7.69 7.68 1aelA16 THR 116 H 0.10 -0.15 -0.57 -0.55 8.28 7.12 1aelA16 THR 116 HA 0.09 -0.04 -0.02 -0.75 4.39 3.66 1aelA16 THR 116 HB 0.03 0.16 -0.24 -0.04 4.32 4.24 1aelA16 THR 116 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1aelA16 TYR 117 H 0.33 0.36 -0.10 -0.55 8.29 8.34 1aelA16 TYR 117 HA 0.04 0.21 1.12 -0.75 4.56 5.17 1aelA16 TYR 117 HB2 0.14 -0.01 0.14 -0.04 3.06 3.29 1aelA16 TYR 117 HB3 0.17 -0.22 -0.09 -0.04 2.98 2.79 1aelA16 TYR 117 HD2 0.13 -0.02 -0.08 -0.04 7.15 7.14 1aelA16 TYR 117 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.88 1aelA16 THR 118 H 0.18 0.30 0.15 -0.55 8.28 8.36 1aelA16 THR 118 HA 0.13 0.09 -0.00 -0.75 4.39 3.86 1aelA16 THR 118 HB 0.06 0.13 0.13 -0.04 4.32 4.60 1aelA16 THR 118 HG23 -0.03 -0.09 -0.21 -0.04 1.22 0.85 1aelA16 TYR 119 H 0.47 0.33 -0.20 -0.55 8.29 8.34 1aelA16 TYR 119 HA -0.01 -0.19 -0.06 -0.75 4.56 3.54 1aelA16 TYR 119 HB2 -0.05 -0.22 0.02 -0.04 3.06 2.76 1aelA16 TYR 119 HB3 0.05 0.02 0.02 -0.04 2.98 3.03 1aelA16 TYR 119 HD2 0.05 0.01 -0.04 -0.04 7.15 7.14 1aelA16 TYR 119 HE2 -0.02 0.05 -0.07 -0.04 6.85 6.78 1aelA16 GLU 120 H -0.14 0.10 0.17 -0.55 8.60 8.18 1aelA16 GLU 120 HA -0.17 0.07 0.33 -0.75 4.29 3.77 1aelA16 GLU 120 HB2 -0.10 0.04 0.02 -0.04 2.09 2.00 1aelA16 GLU 120 HB3 -0.39 -0.11 -0.68 -0.04 1.99 0.77 1aelA16 GLU 120 HG2 -0.23 -0.00 -0.12 -0.04 2.34 1.94 1aelA16 GLU 120 HG3 -0.40 0.05 -0.28 -0.04 2.34 1.67 1aelA16 GLY 121 H -0.23 0.04 -1.24 -0.55 8.43 6.46 1aelA16 GLY 121 HA2 -0.09 -0.02 0.18 -0.51 4.01 3.58 1aelA16 GLY 121 HA3 -0.12 0.22 0.82 -0.51 4.01 4.42 1aelA16 VAL 122 H -0.28 0.17 -0.29 -0.55 8.24 7.28 1aelA16 VAL 122 HA -0.02 0.20 0.73 -0.75 4.13 4.29 1aelA16 VAL 122 HB 0.01 -0.06 0.21 -0.04 2.12 2.24 1aelA16 VAL 122 HG13 0.25 -0.01 -0.02 -0.04 0.97 1.15 1aelA16 VAL 122 HG23 -0.39 0.08 -0.25 -0.04 0.95 0.35 1aelA16 GLU 123 H 0.03 0.18 -0.27 -0.55 8.60 7.98 1aelA16 GLU 123 HA 0.13 -0.06 -0.67 -0.75 4.29 2.94 1aelA16 GLU 123 HB2 0.04 0.07 -0.07 -0.04 2.09 2.09 1aelA16 GLU 123 HB3 0.04 0.01 -0.07 -0.04 1.99 1.92 1aelA16 GLU 123 HG2 0.06 -0.12 -0.49 -0.04 2.34 1.76 1aelA16 GLU 123 HG3 0.08 -0.01 -0.39 -0.04 2.34 1.97 1aelA16 ALA 124 H 0.07 0.16 0.13 -0.55 8.40 8.21 1aelA16 ALA 124 HA -0.00 0.03 0.95 -0.75 4.34 4.56 1aelA16 ALA 124 HB3 -0.24 0.06 -0.19 -0.04 1.41 1.00 1aelA16 LYS 125 H -0.02 0.15 0.14 -0.55 8.42 8.14 1aelA16 LYS 125 HA -0.02 0.25 0.82 -0.75 4.32 4.61 1aelA16 LYS 125 HB2 0.01 0.16 0.03 -0.04 1.87 2.03 1aelA16 LYS 125 HB3 0.05 -0.24 0.12 -0.04 1.79 1.68 1aelA16 LYS 125 HG2 0.05 0.08 -0.23 -0.04 1.46 1.32 1aelA16 LYS 125 HG3 0.06 -0.10 -1.03 -0.04 1.46 0.35 1aelA16 LYS 125 HD2 0.03 0.13 -0.28 -0.04 1.69 1.53 1aelA16 LYS 125 HD3 0.02 -0.08 -0.24 -0.04 1.68 1.34 1aelA16 LYS 125 HE2 0.00 -0.02 -0.18 -0.04 2.99 2.76 1aelA16 LYS 125 HE3 0.01 0.01 -0.10 -0.04 2.99 2.88 1aelA16 ARG 126 H -0.02 0.08 -0.03 -0.55 8.46 7.94 1aelA16 ARG 126 HA -0.03 0.11 0.32 -0.75 4.34 3.98 1aelA16 ARG 126 HB2 -0.12 0.17 -0.59 -0.04 1.90 1.32 1aelA16 ARG 126 HB3 -0.08 0.06 -0.21 -0.04 1.80 1.54 1aelA16 ARG 126 HG2 -0.03 -0.01 0.16 -0.04 1.67 1.75 1aelA16 ARG 126 HG3 -0.03 -0.10 -0.15 -0.04 1.67 1.35 1aelA16 ARG 126 HD2 -0.01 0.08 -0.04 -0.04 3.22 3.21 1aelA16 ARG 126 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.20 1aelA16 ILE 127 H -0.19 0.16 0.01 -0.55 8.25 7.68 1aelA16 ILE 127 HA 0.03 0.03 0.27 -0.75 4.18 3.75 1aelA16 ILE 127 HB 0.02 0.42 0.53 -0.04 1.89 2.82 1aelA16 ILE 127 HG12 0.04 0.20 0.01 -0.04 1.49 1.70 1aelA16 ILE 127 HG13 0.12 -0.17 -0.23 -0.04 1.21 0.89 1aelA16 ILE 127 HG23 0.13 0.07 -0.14 -0.04 0.93 0.96 1aelA16 ILE 127 HD13 0.04 0.02 -0.37 -0.04 0.88 0.52 1aelA16 PHE 128 H 0.38 0.17 0.06 -0.55 8.34 8.40 1aelA16 PHE 128 HA 0.09 -0.01 -0.31 -0.75 4.62 3.63 1aelA16 PHE 128 HB2 0.13 0.19 0.10 -0.04 3.15 3.53 1aelA16 PHE 128 HB3 0.35 -0.33 -0.03 -0.04 3.06 3.02 1aelA16 PHE 128 HD2 0.04 -0.12 -0.07 -0.04 7.28 7.09 1aelA16 PHE 128 HE2 0.01 0.09 0.10 -0.04 7.38 7.54 1aelA16 PHE 128 HZ 0.02 0.12 0.02 -0.04 7.32 7.44 1aelA16 LYS 129 H 0.15 0.63 0.37 -0.55 8.42 9.02 1aelA16 LYS 129 HA 0.13 0.26 0.63 -0.75 4.32 4.58 1aelA16 LYS 129 HB2 0.05 -0.05 0.15 -0.04 1.87 1.98 1aelA16 LYS 129 HB3 0.05 0.10 0.16 -0.04 1.79 2.06 1aelA16 LYS 129 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1aelA16 LYS 129 HG3 0.01 0.09 0.17 -0.04 1.46 1.69 1aelA16 LYS 129 HD2 -0.01 0.12 0.11 -0.04 1.69 1.87 1aelA16 LYS 129 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1aelA16 LYS 129 HE2 0.01 -0.07 0.05 -0.04 2.99 2.95 1aelA16 LYS 129 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1aelA16 LYS 130 H 0.42 0.09 -0.94 -0.55 8.42 7.43 1aelA16 LYS 130 HA -0.06 -0.12 -0.32 -0.75 4.32 3.07 1aelA16 LYS 130 HB2 -0.19 0.16 0.19 -0.04 1.87 1.98 1aelA16 LYS 130 HB3 0.24 0.04 0.01 -0.04 1.79 2.04 1aelA16 LYS 130 HG2 -0.44 -0.18 -0.14 -0.04 1.46 0.65 1aelA16 LYS 130 HG3 -0.53 0.09 0.00 -0.04 1.46 0.98 1aelA16 LYS 130 HD2 -0.01 -0.00 -0.27 -0.04 1.69 1.37 1aelA16 LYS 130 HD3 -0.11 -0.08 -0.50 -0.04 1.68 0.95 1aelA16 LYS 130 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.81 1aelA16 LYS 130 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.89 1aelA16 GLU 131 H -0.30 -0.06 -0.34 -0.55 8.60 7.37 1aelA16 GLU 131 HA -0.08 0.36 0.87 -0.75 4.29 4.69 1aelA16 GLU 131 HB2 -0.04 0.08 -0.62 -0.04 2.09 1.48 1aelA16 GLU 131 HB3 -0.09 -0.18 -0.11 -0.04 1.99 1.57 1aelA16 GLU 131 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.17 1aelA16 GLU 131 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.25