============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 1.757 19.662 -1.341 -99.200 -91.000 TYR 11 0.840 15.872 9.189 1.697 -99.200 -91.000 TYR 18 0.840 8.618 15.439 -4.972 -99.200 -91.000 PHE 19 1.000 7.162 21.961 -8.555 -99.200 -91.000 HIS 23 0.900 4.474 16.190 -8.407 -99.200 -91.000 HIS 27 0.900 10.241 11.636 -4.243 -99.200 -91.000 HIS 31 0.900 13.454 9.636 -1.198 -99.200 -91.000 TYR 37 0.840 10.142 1.416 8.284 -99.200 -91.000 PHE 41 1.000 12.142 -14.567 16.070 -99.200 -91.000 PHE 48 1.000 9.715 -7.316 6.382 -99.200 -91.000 HIS 57 0.900 8.885 -10.487 9.281 -99.200 -91.000 HIS 61 0.900 9.933 -13.604 13.251 -99.200 -91.000 PHE 67 1.000 -6.370 -9.566 9.192 -99.200 -91.000 PHE 76 1.000 -6.474 -17.861 7.049 -99.200 -91.000 HIS 81 0.900 -1.655 -15.163 3.181 -99.200 -91.000 HIS 85 0.900 -10.204 -20.269 4.531 -99.200 -91.000 HIS 89 0.900 -14.657 -22.263 4.631 -99.200 -91.000 PHE 95 1.000 -7.546 -15.528 -9.917 -99.200 -91.000 TRP 99 1.040 -2.814 -23.843 -21.133 -99.200 -91.000 TRP6 99 1.020 -1.003 -24.983 -22.218 -99.200 -91.000 PHE 106 1.000 -6.996 -24.115 -10.930 -99.200 -91.000 HIS 115 0.900 -4.923 -26.068 -14.655 -99.200 -91.000 HIS 116 0.900 -3.004 -21.141 -17.299 -99.200 -91.000 HIS 119 0.900 -3.328 -27.540 -19.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpaA16 ALA 1 HA 0.02 -0.03 0.15 -0.75 4.34 3.73 2jpaA16 ALA 1 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 2jpaA16 SER 2 H 0.03 0.46 0.13 -0.55 8.46 8.52 2jpaA16 SER 2 HA 0.02 0.07 0.40 -0.75 4.49 4.23 2jpaA16 SER 2 HB2 0.08 0.02 -0.14 -0.04 3.95 3.87 2jpaA16 SER 2 HB3 0.05 -0.17 0.12 -0.04 3.93 3.89 2jpaA16 GLU 3 H 0.02 0.16 0.12 -0.55 8.60 8.35 2jpaA16 GLU 3 HA 0.00 0.16 0.41 -0.75 4.29 4.11 2jpaA16 GLU 3 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2jpaA16 GLU 3 HB3 0.00 0.02 0.14 -0.04 1.99 2.12 2jpaA16 GLU 3 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2jpaA16 GLU 3 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2jpaA16 LYS 4 H 0.06 -0.00 -0.59 -0.55 8.42 7.34 2jpaA16 LYS 4 HA 0.07 0.06 0.51 -0.75 4.32 4.20 2jpaA16 LYS 4 HB2 0.27 0.02 0.09 -0.04 1.87 2.21 2jpaA16 LYS 4 HB3 0.32 -0.00 0.07 -0.04 1.79 2.15 2jpaA16 LYS 4 HG2 0.08 -0.07 -0.00 -0.04 1.46 1.42 2jpaA16 LYS 4 HG3 0.10 0.01 0.01 -0.04 1.46 1.54 2jpaA16 LYS 4 HD2 0.06 0.02 -0.09 -0.04 1.69 1.63 2jpaA16 LYS 4 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2jpaA16 LYS 4 HE2 0.13 0.02 0.01 -0.04 2.99 3.12 2jpaA16 LYS 4 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2jpaA16 ARG 5 H -0.02 0.42 0.11 -0.55 8.46 8.42 2jpaA16 ARG 5 HA -0.22 0.15 0.78 -0.75 4.34 4.29 2jpaA16 ARG 5 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.91 2jpaA16 ARG 5 HB3 -0.10 0.03 0.10 -0.04 1.80 1.79 2jpaA16 ARG 5 HG2 -0.09 0.10 -0.34 -0.04 1.67 1.30 2jpaA16 ARG 5 HG3 -0.03 -0.08 -0.45 -0.04 1.67 1.06 2jpaA16 ARG 5 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.09 2jpaA16 ARG 5 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.17 2jpaA16 PRO 6 HA -0.19 0.08 0.48 -0.51 4.44 4.30 2jpaA16 PRO 6 HB2 -0.28 -0.02 0.03 -0.04 2.28 1.97 2jpaA16 PRO 6 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.03 2jpaA16 PRO 6 HG2 0.19 0.02 0.25 -0.04 2.03 2.46 2jpaA16 PRO 6 HG3 0.18 -0.01 0.14 -0.04 2.03 2.30 2jpaA16 PRO 6 HD2 -0.21 0.28 0.07 -0.04 3.68 3.78 2jpaA16 PRO 6 HD3 0.03 -0.01 -0.11 -0.04 3.65 3.51 2jpaA16 PHE 7 H 0.00 0.49 0.08 -0.55 8.34 8.36 2jpaA16 PHE 7 HA 0.04 0.20 0.81 -0.75 4.62 4.91 2jpaA16 PHE 7 HB2 0.13 -0.12 -0.39 -0.04 3.15 2.72 2jpaA16 PHE 7 HB3 0.13 0.01 -0.08 -0.04 3.06 3.07 2jpaA16 PHE 7 HD2 0.06 0.06 -0.25 -0.04 7.28 7.11 2jpaA16 PHE 7 HE2 0.04 0.05 -0.02 -0.04 7.38 7.40 2jpaA16 PHE 7 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2jpaA16 MET 8 H 0.26 0.19 0.11 -0.55 8.47 8.48 2jpaA16 MET 8 HA 0.12 0.19 0.66 -0.75 4.52 4.73 2jpaA16 MET 8 HB2 0.08 -0.11 -0.08 -0.04 2.15 2.00 2jpaA16 MET 8 HB3 0.07 0.11 0.00 -0.04 2.03 2.17 2jpaA16 MET 8 HG2 0.00 0.19 0.09 -0.04 2.63 2.87 2jpaA16 MET 8 HG3 0.00 -0.09 -0.49 -0.04 2.56 1.94 2jpaA16 MET 8 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 2jpaA16 CYS 9 H 0.18 0.28 -0.34 -0.55 8.50 8.07 2jpaA16 CYS 9 HA 0.25 0.13 0.82 -0.75 4.58 5.03 2jpaA16 CYS 9 HB2 0.59 0.03 -0.08 -0.04 2.97 3.46 2jpaA16 CYS 9 HB3 0.35 -0.10 0.09 -0.04 2.97 3.27 2jpaA16 ALA 10 H 0.14 0.17 0.07 -0.55 8.40 8.23 2jpaA16 ALA 10 HA 0.06 0.15 0.37 -0.75 4.34 4.17 2jpaA16 ALA 10 HB3 0.06 0.01 0.04 -0.04 1.41 1.49 2jpaA16 TYR 11 H 0.14 -0.09 -0.43 -0.55 8.29 7.36 2jpaA16 TYR 11 HA -0.14 0.17 0.38 -0.75 4.56 4.22 2jpaA16 TYR 11 HB2 -0.49 -0.04 0.01 -0.04 3.06 2.50 2jpaA16 TYR 11 HB3 -0.76 -0.09 -0.06 -0.04 2.98 2.03 2jpaA16 TYR 11 HD2 -0.32 -0.06 -0.25 -0.04 7.15 6.48 2jpaA16 TYR 11 HE2 -0.04 0.06 -0.15 -0.04 6.85 6.68 2jpaA16 PRO 12 HA -0.19 0.11 0.39 -0.51 4.44 4.23 2jpaA16 PRO 12 HB2 -0.23 0.02 0.21 -0.04 2.28 2.24 2jpaA16 PRO 12 HB3 -0.20 0.03 0.12 -0.04 2.02 1.93 2jpaA16 PRO 12 HG2 -0.68 0.04 0.04 -0.04 2.03 1.39 2jpaA16 PRO 12 HG3 -0.31 0.03 0.08 -0.04 2.03 1.80 2jpaA16 PRO 12 HD2 -1.17 0.06 0.12 -0.04 3.68 2.64 2jpaA16 PRO 12 HD3 -0.32 0.22 0.22 -0.04 3.65 3.74 2jpaA16 GLY 13 H -0.08 0.57 -0.29 -0.55 8.43 8.07 2jpaA16 GLY 13 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 2jpaA16 GLY 13 HA3 0.14 0.08 0.39 -0.51 4.01 4.10 2jpaA16 CYS 14 H 0.10 0.32 0.19 -0.55 8.50 8.57 2jpaA16 CYS 14 HA 0.25 0.17 0.67 -0.75 4.58 4.91 2jpaA16 CYS 14 HB2 0.59 0.13 -0.16 -0.04 2.97 3.49 2jpaA16 CYS 14 HB3 0.27 0.13 -0.01 -0.04 2.97 3.32 2jpaA16 ASN 15 H 0.08 0.12 0.19 -0.55 8.53 8.38 2jpaA16 ASN 15 HA 0.00 0.17 0.58 -0.75 4.76 4.75 2jpaA16 ASN 15 HB2 -0.07 0.09 0.16 -0.04 2.88 3.03 2jpaA16 ASN 15 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.86 2jpaA16 ASN 15 HD21 -0.15 -0.17 0.12 -0.04 7.03 6.79 2jpaA16 ASN 15 HD22 -0.83 0.64 0.14 -0.04 7.74 7.65 2jpaA16 LYS 16 H 0.10 -0.05 -0.15 -0.55 8.42 7.77 2jpaA16 LYS 16 HA 0.13 0.02 0.34 -0.75 4.32 4.05 2jpaA16 LYS 16 HB2 0.04 0.05 -0.31 -0.04 1.87 1.61 2jpaA16 LYS 16 HB3 0.01 0.20 0.09 -0.04 1.79 2.05 2jpaA16 LYS 16 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 2jpaA16 LYS 16 HG3 0.06 0.02 0.16 -0.04 1.46 1.66 2jpaA16 LYS 16 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2jpaA16 LYS 16 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2jpaA16 LYS 16 HE2 0.04 0.23 -0.02 -0.04 2.99 3.20 2jpaA16 LYS 16 HE3 0.05 -0.12 -0.00 -0.04 2.99 2.88 2jpaA16 ARG 17 H -0.15 0.02 -0.33 -0.55 8.46 7.45 2jpaA16 ARG 17 HA -0.06 0.34 1.01 -0.75 4.34 4.88 2jpaA16 ARG 17 HB2 -0.13 0.11 -0.18 -0.04 1.90 1.66 2jpaA16 ARG 17 HB3 -0.23 -0.04 -0.08 -0.04 1.80 1.41 2jpaA16 ARG 17 HG2 -0.29 0.09 0.14 -0.04 1.67 1.57 2jpaA16 ARG 17 HG3 -0.22 0.05 0.00 -0.04 1.67 1.46 2jpaA16 ARG 17 HD2 -0.90 -0.19 -0.60 -0.04 3.22 1.49 2jpaA16 ARG 17 HD3 -1.07 0.19 -0.04 -0.04 3.22 2.26 2jpaA16 TYR 18 H -0.05 0.78 0.01 -0.55 8.29 8.48 2jpaA16 TYR 18 HA -0.10 0.16 0.58 -0.75 4.56 4.45 2jpaA16 TYR 18 HB2 0.16 -0.01 -0.31 -0.04 3.06 2.85 2jpaA16 TYR 18 HB3 0.28 -0.14 -0.06 -0.04 2.98 3.02 2jpaA16 TYR 18 HD2 -0.27 -0.11 -0.38 -0.04 7.15 6.35 2jpaA16 TYR 18 HE2 -0.37 -0.05 -0.06 -0.04 6.85 6.33 2jpaA16 PHE 19 H 1.05 0.03 0.12 -0.55 8.34 8.99 2jpaA16 PHE 19 HA 0.24 0.24 0.87 -0.75 4.62 5.22 2jpaA16 PHE 19 HB2 0.03 -0.06 0.07 -0.04 3.15 3.16 2jpaA16 PHE 19 HB3 0.06 0.04 0.03 -0.04 3.06 3.15 2jpaA16 PHE 19 HD2 0.17 -0.06 -0.02 -0.04 7.28 7.33 2jpaA16 PHE 19 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 2jpaA16 PHE 19 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2jpaA16 LYS 20 H -0.47 0.02 0.13 -0.55 8.42 7.54 2jpaA16 LYS 20 HA -0.12 0.26 0.89 -0.75 4.32 4.59 2jpaA16 LYS 20 HB2 -0.51 0.14 0.06 -0.04 1.87 1.51 2jpaA16 LYS 20 HB3 -0.64 -0.15 0.19 -0.04 1.79 1.15 2jpaA16 LYS 20 HG2 -0.12 0.10 0.04 -0.04 1.46 1.44 2jpaA16 LYS 20 HG3 -0.14 -0.29 -0.03 -0.04 1.46 0.96 2jpaA16 LYS 20 HD2 -0.05 0.04 0.05 -0.04 1.69 1.68 2jpaA16 LYS 20 HD3 -0.07 0.03 0.12 -0.04 1.68 1.73 2jpaA16 LYS 20 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 2jpaA16 LYS 20 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 2jpaA16 LEU 21 H -0.53 0.32 0.11 -0.55 8.37 7.73 2jpaA16 LEU 21 HA -1.19 0.11 0.29 -0.75 4.35 2.81 2jpaA16 LEU 21 HB2 -0.28 0.06 0.00 -0.04 1.64 1.38 2jpaA16 LEU 21 HB3 -0.80 0.11 0.10 -0.04 1.64 1.00 2jpaA16 LEU 21 HG -0.04 0.10 0.04 -0.04 1.64 1.70 2jpaA16 LEU 21 HD13 0.02 0.02 0.11 -0.04 0.93 1.04 2jpaA16 LEU 21 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.77 2jpaA16 SER 22 H -0.17 0.12 -0.17 -0.55 8.46 7.69 2jpaA16 SER 22 HA -0.07 0.13 0.44 -0.75 4.49 4.25 2jpaA16 SER 22 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 2jpaA16 SER 22 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.94 2jpaA16 HIS 23 H 0.00 0.06 -0.15 -0.55 8.41 7.77 2jpaA16 HIS 23 HA -0.02 0.11 0.46 -0.75 4.63 4.43 2jpaA16 HIS 23 HB2 0.06 0.07 0.14 -0.04 3.26 3.49 2jpaA16 HIS 23 HB3 0.04 -0.01 0.14 -0.04 3.20 3.32 2jpaA16 HIS 23 HD2 0.18 0.24 0.02 -0.04 6.97 7.36 2jpaA16 HIS 23 HE1 0.32 0.14 0.04 -0.04 7.75 8.21 2jpaA16 LEU 24 H 0.09 0.56 -0.27 -0.55 8.37 8.19 2jpaA16 LEU 24 HA -0.65 0.04 0.52 -0.75 4.35 3.50 2jpaA16 LEU 24 HB2 0.09 -0.10 -0.07 -0.04 1.64 1.52 2jpaA16 LEU 24 HB3 -0.14 0.15 0.04 -0.04 1.64 1.65 2jpaA16 LEU 24 HG 0.18 -0.01 -0.23 -0.04 1.64 1.54 2jpaA16 LEU 24 HD13 0.05 0.03 -0.14 -0.04 0.93 0.82 2jpaA16 LEU 24 HD23 -0.32 -0.02 -0.10 -0.04 0.89 0.40 2jpaA16 GLN 25 H -0.09 0.44 -0.09 -0.55 8.47 8.19 2jpaA16 GLN 25 HA -0.05 0.01 0.47 -0.75 4.36 4.03 2jpaA16 GLN 25 HB2 -0.06 0.03 0.16 -0.04 2.15 2.24 2jpaA16 GLN 25 HB3 -0.05 0.07 0.26 -0.04 2.02 2.26 2jpaA16 GLN 25 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 2jpaA16 GLN 25 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.32 2jpaA16 GLN 25 HE21 -0.03 -0.03 -0.38 -0.04 6.97 6.49 2jpaA16 GLN 25 HE22 -0.02 -0.02 -0.15 -0.04 7.69 7.46 2jpaA16 MET 26 H -0.04 0.53 -0.22 -0.55 8.47 8.19 2jpaA16 MET 26 HA -0.04 0.05 0.52 -0.75 4.52 4.29 2jpaA16 MET 26 HB2 -0.00 0.09 0.20 -0.04 2.15 2.39 2jpaA16 MET 26 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.00 2jpaA16 MET 26 HG2 -0.01 0.13 0.04 -0.04 2.63 2.75 2jpaA16 MET 26 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 2jpaA16 MET 26 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 2jpaA16 HIS 27 H -0.09 0.57 -0.03 -0.55 8.41 8.32 2jpaA16 HIS 27 HA -0.18 0.01 0.30 -0.75 4.63 4.01 2jpaA16 HIS 27 HB2 -0.41 0.02 0.15 -0.04 3.26 2.98 2jpaA16 HIS 27 HB3 -0.72 0.04 0.24 -0.04 3.20 2.71 2jpaA16 HIS 27 HD2 -0.30 0.01 -0.12 -0.04 6.97 6.51 2jpaA16 HIS 27 HE1 -0.19 0.05 0.02 -0.04 7.75 7.58 2jpaA16 SER 28 H -0.17 0.65 -0.33 -0.55 8.46 8.06 2jpaA16 SER 28 HA -0.21 -0.06 0.23 -0.75 4.49 3.69 2jpaA16 SER 28 HB2 -0.06 0.22 0.15 -0.04 3.95 4.22 2jpaA16 SER 28 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 2jpaA16 ARG 29 H -0.14 0.46 -0.38 -0.55 8.46 7.86 2jpaA16 ARG 29 HA -0.05 -0.03 0.27 -0.75 4.34 3.76 2jpaA16 ARG 29 HB2 -0.06 0.10 0.22 -0.04 1.90 2.11 2jpaA16 ARG 29 HB3 -0.08 0.05 0.11 -0.04 1.80 1.84 2jpaA16 ARG 29 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.63 2jpaA16 ARG 29 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 2jpaA16 ARG 29 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2jpaA16 ARG 29 HD3 -0.05 0.04 -0.12 -0.04 3.22 3.05 2jpaA16 LYS 30 H -0.27 0.42 -0.25 -0.55 8.42 7.78 2jpaA16 LYS 30 HA -0.16 0.02 0.39 -0.75 4.32 3.81 2jpaA16 LYS 30 HB2 -0.21 -0.04 0.13 -0.04 1.87 1.71 2jpaA16 LYS 30 HB3 -0.57 0.18 0.18 -0.04 1.79 1.55 2jpaA16 LYS 30 HG2 -0.25 -0.02 0.00 -0.04 1.46 1.15 2jpaA16 LYS 30 HG3 -0.44 0.00 -0.25 -0.04 1.46 0.74 2jpaA16 LYS 30 HD2 -0.14 -0.02 0.08 -0.04 1.69 1.57 2jpaA16 LYS 30 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2jpaA16 LYS 30 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 2jpaA16 LYS 30 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.85 2jpaA16 HIS 31 H -0.38 0.31 -0.07 -0.55 8.41 7.72 2jpaA16 HIS 31 HA -0.49 0.06 0.38 -0.75 4.63 3.83 2jpaA16 HIS 31 HB2 -0.25 0.10 0.14 -0.04 3.26 3.22 2jpaA16 HIS 31 HB3 -0.39 -0.02 0.05 -0.04 3.20 2.80 2jpaA16 HIS 31 HD2 -0.14 -0.07 -0.04 -0.04 6.97 6.67 2jpaA16 HIS 31 HE1 0.02 0.25 -0.01 -0.04 7.75 7.97 2jpaA16 THR 32 H -0.06 0.44 -0.22 -0.55 8.28 7.90 2jpaA16 THR 32 HA 0.03 0.00 0.37 -0.75 4.39 4.04 2jpaA16 THR 32 HB 0.09 -0.03 0.20 -0.04 4.32 4.54 2jpaA16 THR 32 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.17 2jpaA16 GLY 33 H -0.06 0.36 -0.40 -0.55 8.43 7.78 2jpaA16 GLY 33 HA2 -0.01 0.03 0.66 -0.51 4.01 4.18 2jpaA16 GLY 33 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.76 2jpaA16 GLU 34 H -0.09 0.17 -0.30 -0.55 8.60 7.83 2jpaA16 GLU 34 HA -0.03 0.09 0.68 -0.75 4.29 4.28 2jpaA16 GLU 34 HB2 -0.19 -0.01 0.10 -0.04 2.09 1.95 2jpaA16 GLU 34 HB3 -0.47 0.01 0.07 -0.04 1.99 1.56 2jpaA16 GLU 34 HG2 0.07 0.01 0.08 -0.04 2.34 2.47 2jpaA16 GLU 34 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.31 2jpaA16 LYS 35 H -0.02 0.43 -0.13 -0.55 8.42 8.14 2jpaA16 LYS 35 HA 0.01 0.19 0.79 -0.75 4.32 4.56 2jpaA16 LYS 35 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.86 2jpaA16 LYS 35 HB3 0.19 -0.02 0.00 -0.04 1.79 1.93 2jpaA16 LYS 35 HG2 0.24 -0.01 0.01 -0.04 1.46 1.66 2jpaA16 LYS 35 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 2jpaA16 LYS 35 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.71 2jpaA16 LYS 35 HD3 0.10 -0.08 -0.06 -0.04 1.68 1.60 2jpaA16 LYS 35 HE2 -0.11 0.05 0.01 -0.04 2.99 2.90 2jpaA16 LYS 35 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2jpaA16 PRO 36 HA -0.10 0.14 0.48 -0.51 4.44 4.45 2jpaA16 PRO 36 HB2 -0.01 -0.00 -0.15 -0.04 2.28 2.08 2jpaA16 PRO 36 HB3 -0.02 -0.03 -0.07 -0.04 2.02 1.87 2jpaA16 PRO 36 HG2 -0.03 -0.02 -0.07 -0.04 2.03 1.87 2jpaA16 PRO 36 HG3 -0.03 0.04 -0.07 -0.04 2.03 1.94 2jpaA16 PRO 36 HD2 -0.02 0.15 -0.10 -0.04 3.68 3.67 2jpaA16 PRO 36 HD3 -0.03 0.20 -0.73 -0.04 3.65 3.06 2jpaA16 TYR 37 H 0.20 0.52 0.34 -0.55 8.29 8.81 2jpaA16 TYR 37 HA 0.08 0.18 0.69 -0.75 4.56 4.75 2jpaA16 TYR 37 HB2 0.17 -0.11 0.05 -0.04 3.06 3.13 2jpaA16 TYR 37 HB3 0.11 0.01 0.13 -0.04 2.98 3.18 2jpaA16 TYR 37 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 2jpaA16 TYR 37 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 2jpaA16 GLN 38 H 0.24 0.20 0.19 -0.55 8.47 8.55 2jpaA16 GLN 38 HA 0.18 0.22 0.95 -0.75 4.36 4.95 2jpaA16 GLN 38 HB2 0.08 0.02 -0.17 -0.04 2.15 2.04 2jpaA16 GLN 38 HB3 0.11 -0.01 -0.01 -0.04 2.02 2.07 2jpaA16 GLN 38 HG2 0.10 -0.01 -0.07 -0.04 2.40 2.38 2jpaA16 GLN 38 HG3 0.06 0.07 -0.24 -0.04 2.39 2.24 2jpaA16 GLN 38 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 2jpaA16 GLN 38 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 2jpaA16 CYS 39 H 0.24 0.75 0.20 -0.55 8.50 9.14 2jpaA16 CYS 39 HA 0.31 0.02 0.43 -0.75 4.58 4.58 2jpaA16 CYS 39 HB2 0.45 0.08 0.12 -0.04 2.97 3.58 2jpaA16 CYS 39 HB3 0.29 -0.10 0.17 -0.04 2.97 3.29 2jpaA16 ASP 40 H 0.20 0.09 0.19 -0.55 8.40 8.34 2jpaA16 ASP 40 HA 0.11 0.23 0.63 -0.75 4.63 4.84 2jpaA16 ASP 40 HB2 0.08 0.02 0.13 -0.04 2.71 2.90 2jpaA16 ASP 40 HB3 0.09 0.06 0.09 -0.04 2.70 2.90 2jpaA16 PHE 41 H 0.25 -0.04 -0.12 -0.55 8.34 7.89 2jpaA16 PHE 41 HA -0.09 0.17 0.65 -0.75 4.62 4.60 2jpaA16 PHE 41 HB2 -0.35 0.03 0.10 -0.04 3.15 2.89 2jpaA16 PHE 41 HB3 -0.40 -0.09 0.15 -0.04 3.06 2.68 2jpaA16 PHE 41 HD2 -0.28 -0.02 -0.09 -0.04 7.28 6.86 2jpaA16 PHE 41 HE2 -0.05 0.09 -0.03 -0.04 7.38 7.35 2jpaA16 PHE 41 HZ -0.01 0.06 0.01 -0.04 7.32 7.34 2jpaA16 LYS 42 H -0.23 0.26 0.19 -0.55 8.42 8.09 2jpaA16 LYS 42 HA -0.03 0.13 0.22 -0.75 4.32 3.89 2jpaA16 LYS 42 HB2 -0.20 -0.02 0.08 -0.04 1.87 1.69 2jpaA16 LYS 42 HB3 -0.09 0.05 0.06 -0.04 1.79 1.77 2jpaA16 LYS 42 HG2 -0.03 0.04 0.01 -0.04 1.46 1.44 2jpaA16 LYS 42 HG3 -0.08 0.04 0.11 -0.04 1.46 1.49 2jpaA16 LYS 42 HD2 -0.08 -0.01 0.04 -0.04 1.69 1.59 2jpaA16 LYS 42 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2jpaA16 LYS 42 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2jpaA16 LYS 42 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 2jpaA16 ASP 43 H -0.48 -0.01 -0.42 -0.55 8.40 6.95 2jpaA16 ASP 43 HA -0.05 0.20 0.61 -0.75 4.63 4.64 2jpaA16 ASP 43 HB2 -0.30 -0.02 0.02 -0.04 2.71 2.37 2jpaA16 ASP 43 HB3 -0.12 -0.02 -0.03 -0.04 2.70 2.48 2jpaA16 CYS 44 H 0.14 0.32 -0.41 -0.55 8.50 8.00 2jpaA16 CYS 44 HA 0.22 0.22 0.83 -0.75 4.58 5.09 2jpaA16 CYS 44 HB2 0.46 0.03 -0.04 -0.04 2.97 3.38 2jpaA16 CYS 44 HB3 0.37 -0.05 0.19 -0.04 2.97 3.43 2jpaA16 GLU 45 H 0.19 0.30 0.14 -0.55 8.60 8.68 2jpaA16 GLU 45 HA 0.12 0.07 0.28 -0.75 4.29 4.01 2jpaA16 GLU 45 HB2 0.05 0.16 -0.12 -0.04 2.09 2.14 2jpaA16 GLU 45 HB3 0.05 -0.02 0.16 -0.04 1.99 2.13 2jpaA16 GLU 45 HG2 0.05 -0.04 -0.18 -0.04 2.34 2.13 2jpaA16 GLU 45 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 2jpaA16 ARG 46 H 0.16 -0.10 -0.23 -0.55 8.46 7.74 2jpaA16 ARG 46 HA -0.07 0.20 0.63 -0.75 4.34 4.35 2jpaA16 ARG 46 HB2 -0.06 -0.11 0.00 -0.04 1.90 1.70 2jpaA16 ARG 46 HB3 -0.35 0.04 0.05 -0.04 1.80 1.49 2jpaA16 ARG 46 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 2jpaA16 ARG 46 HG3 0.06 0.09 -0.12 -0.04 1.67 1.67 2jpaA16 ARG 46 HD2 0.10 -0.07 -0.02 -0.04 3.22 3.19 2jpaA16 ARG 46 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2jpaA16 ARG 47 H -0.36 0.19 0.19 -0.55 8.46 7.92 2jpaA16 ARG 47 HA -0.05 0.21 1.07 -0.75 4.34 4.82 2jpaA16 ARG 47 HB2 -0.06 0.11 -0.02 -0.04 1.90 1.88 2jpaA16 ARG 47 HB3 -0.05 0.04 -0.08 -0.04 1.80 1.67 2jpaA16 ARG 47 HG2 -0.17 -0.10 0.13 -0.04 1.67 1.49 2jpaA16 ARG 47 HG3 -0.14 -0.02 -0.05 -0.04 1.67 1.42 2jpaA16 ARG 47 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.09 2jpaA16 ARG 47 HD3 -0.05 0.05 -0.04 -0.04 3.22 3.13 2jpaA16 PHE 48 H 0.16 0.64 0.20 -0.55 8.34 8.78 2jpaA16 PHE 48 HA 0.03 0.16 0.90 -0.75 4.62 4.95 2jpaA16 PHE 48 HB2 0.12 0.00 0.02 -0.04 3.15 3.24 2jpaA16 PHE 48 HB3 0.06 -0.11 -0.02 -0.04 3.06 2.95 2jpaA16 PHE 48 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 2jpaA16 PHE 48 HE2 -0.20 -0.00 -0.18 -0.04 7.38 6.95 2jpaA16 PHE 48 HZ -1.00 0.01 -0.11 -0.04 7.32 6.18 2jpaA16 SER 49 H 0.11 0.17 0.14 -0.55 8.46 8.33 2jpaA16 SER 49 HA 0.09 0.30 0.54 -0.75 4.49 4.67 2jpaA16 SER 49 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 2jpaA16 SER 49 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 2jpaA16 ARG 50 H 0.31 0.11 -0.56 -0.55 8.46 7.77 2jpaA16 ARG 50 HA 0.26 0.22 0.51 -0.75 4.34 4.59 2jpaA16 ARG 50 HB2 0.10 0.02 -0.20 -0.04 1.90 1.78 2jpaA16 ARG 50 HB3 0.05 -0.28 -0.03 -0.04 1.80 1.50 2jpaA16 ARG 50 HG2 0.07 -0.09 0.16 -0.04 1.67 1.78 2jpaA16 ARG 50 HG3 0.08 0.31 0.19 -0.04 1.67 2.21 2jpaA16 ARG 50 HD2 0.03 -0.10 0.01 -0.04 3.22 3.11 2jpaA16 ARG 50 HD3 0.03 0.06 0.04 -0.04 3.22 3.30 2jpaA16 SER 51 H 0.01 0.27 0.16 -0.55 8.46 8.35 2jpaA16 SER 51 HA -0.91 0.14 0.41 -0.75 4.49 3.37 2jpaA16 SER 51 HB2 -0.28 0.06 0.05 -0.04 3.95 3.74 2jpaA16 SER 51 HB3 -0.41 0.12 0.14 -0.04 3.93 3.73 2jpaA16 ASP 52 H -0.07 0.13 -0.06 -0.55 8.40 7.85 2jpaA16 ASP 52 HA -0.08 0.13 0.42 -0.75 4.63 4.34 2jpaA16 ASP 52 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 2jpaA16 ASP 52 HB3 -0.03 0.06 0.09 -0.04 2.70 2.78 2jpaA16 GLN 53 H -0.02 0.06 -0.47 -0.55 8.47 7.50 2jpaA16 GLN 53 HA -0.05 0.07 0.43 -0.75 4.36 4.06 2jpaA16 GLN 53 HB2 0.17 0.11 0.10 -0.04 2.15 2.48 2jpaA16 GLN 53 HB3 0.24 0.04 0.01 -0.04 2.02 2.28 2jpaA16 GLN 53 HG2 0.05 -0.09 -0.03 -0.04 2.40 2.30 2jpaA16 GLN 53 HG3 0.11 0.05 -0.03 -0.04 2.39 2.49 2jpaA16 GLN 53 HE21 0.00 -0.08 -0.13 -0.04 6.97 6.72 2jpaA16 GLN 53 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 2jpaA16 LEU 54 H -0.11 0.46 -0.13 -0.55 8.37 8.05 2jpaA16 LEU 54 HA -0.86 0.03 0.38 -0.75 4.35 3.14 2jpaA16 LEU 54 HB2 0.12 -0.01 0.02 -0.04 1.64 1.73 2jpaA16 LEU 54 HB3 -0.19 0.12 0.16 -0.04 1.64 1.69 2jpaA16 LEU 54 HG -0.05 0.01 -0.26 -0.04 1.64 1.29 2jpaA16 LEU 54 HD13 0.17 -0.03 -0.15 -0.04 0.93 0.87 2jpaA16 LEU 54 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2jpaA16 LYS 55 H -0.17 0.58 -0.09 -0.55 8.42 8.19 2jpaA16 LYS 55 HA -0.10 0.03 0.39 -0.75 4.32 3.89 2jpaA16 LYS 55 HB2 -0.09 -0.01 0.20 -0.04 1.87 1.92 2jpaA16 LYS 55 HB3 -0.07 -0.00 0.02 -0.04 1.79 1.70 2jpaA16 LYS 55 HG2 -0.07 -0.00 0.04 -0.04 1.46 1.38 2jpaA16 LYS 55 HG3 -0.13 0.07 0.07 -0.04 1.46 1.43 2jpaA16 LYS 55 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.51 2jpaA16 LYS 55 HD3 -0.09 -0.10 -0.19 -0.04 1.68 1.26 2jpaA16 LYS 55 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 2jpaA16 LYS 55 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2jpaA16 ARG 56 H -0.12 0.61 -0.16 -0.55 8.46 8.24 2jpaA16 ARG 56 HA -0.05 0.05 0.52 -0.75 4.34 4.10 2jpaA16 ARG 56 HB2 -0.05 -0.02 0.17 -0.04 1.90 1.95 2jpaA16 ARG 56 HB3 -0.10 0.08 0.24 -0.04 1.80 1.98 2jpaA16 ARG 56 HG2 -0.04 0.07 0.07 -0.04 1.67 1.72 2jpaA16 ARG 56 HG3 -0.06 -0.11 0.06 -0.04 1.67 1.52 2jpaA16 ARG 56 HD2 -0.05 0.08 -0.24 -0.04 3.22 2.97 2jpaA16 ARG 56 HD3 -0.04 -0.06 -0.07 -0.04 3.22 3.00 2jpaA16 HIS 57 H -0.25 0.60 -0.13 -0.55 8.41 8.09 2jpaA16 HIS 57 HA -0.21 -0.01 0.31 -0.75 4.63 3.96 2jpaA16 HIS 57 HB2 -0.84 -0.00 0.09 -0.04 3.26 2.47 2jpaA16 HIS 57 HB3 -0.96 0.09 0.22 -0.04 3.20 2.51 2jpaA16 HIS 57 HD2 -0.06 0.00 -0.09 -0.04 6.97 6.78 2jpaA16 HIS 57 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 2jpaA16 GLN 58 H -0.23 0.64 -0.21 -0.55 8.47 8.13 2jpaA16 GLN 58 HA -0.24 -0.09 0.35 -0.75 4.36 3.62 2jpaA16 GLN 58 HB2 -0.09 0.07 0.15 -0.04 2.15 2.24 2jpaA16 GLN 58 HB3 -0.10 0.19 0.10 -0.04 2.02 2.17 2jpaA16 GLN 58 HG2 -0.05 -0.05 0.01 -0.04 2.40 2.27 2jpaA16 GLN 58 HG3 -0.00 -0.10 0.08 -0.04 2.39 2.33 2jpaA16 GLN 58 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 2jpaA16 GLN 58 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2jpaA16 ARG 59 H -0.17 0.48 -0.37 -0.55 8.46 7.85 2jpaA16 ARG 59 HA -0.09 -0.05 0.42 -0.75 4.34 3.86 2jpaA16 ARG 59 HB2 -0.07 0.07 0.17 -0.04 1.90 2.03 2jpaA16 ARG 59 HB3 -0.03 0.14 0.16 -0.04 1.80 2.03 2jpaA16 ARG 59 HG2 -0.07 0.18 0.27 -0.04 1.67 2.01 2jpaA16 ARG 59 HG3 0.01 -0.03 0.21 -0.04 1.67 1.81 2jpaA16 ARG 59 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.14 2jpaA16 ARG 59 HD3 -0.02 0.05 0.09 -0.04 3.22 3.30 2jpaA16 ARG 60 H -0.34 0.48 -0.27 -0.55 8.46 7.78 2jpaA16 ARG 60 HA -0.19 0.01 0.36 -0.75 4.34 3.78 2jpaA16 ARG 60 HB2 -0.27 -0.06 0.13 -0.04 1.90 1.66 2jpaA16 ARG 60 HB3 -0.83 0.14 0.14 -0.04 1.80 1.21 2jpaA16 ARG 60 HG2 -0.55 0.01 -0.27 -0.04 1.67 0.82 2jpaA16 ARG 60 HG3 -0.20 -0.02 0.02 -0.04 1.67 1.43 2jpaA16 ARG 60 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 2jpaA16 ARG 60 HD3 -0.49 -0.03 -0.03 -0.04 3.22 2.63 2jpaA16 HIS 61 H -0.43 0.32 -0.17 -0.55 8.41 7.59 2jpaA16 HIS 61 HA -0.45 0.13 0.61 -0.75 4.63 4.16 2jpaA16 HIS 61 HB2 -0.36 0.05 0.13 -0.04 3.26 3.05 2jpaA16 HIS 61 HB3 -0.78 -0.03 0.05 -0.04 3.20 2.39 2jpaA16 HIS 61 HD2 -0.24 -0.07 0.02 -0.04 6.97 6.64 2jpaA16 HIS 61 HE1 -0.09 0.06 -0.08 -0.04 7.75 7.60 2jpaA16 THR 62 H -0.10 0.49 0.09 -0.55 8.28 8.21 2jpaA16 THR 62 HA -0.00 0.08 0.57 -0.75 4.39 4.29 2jpaA16 THR 62 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 2jpaA16 THR 62 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 2jpaA16 GLY 63 H -0.08 0.47 -0.21 -0.55 8.43 8.07 2jpaA16 GLY 63 HA2 -0.05 0.06 0.20 -0.51 4.01 3.71 2jpaA16 GLY 63 HA3 -0.03 0.09 0.35 -0.51 4.01 3.92 2jpaA16 VAL 64 H -0.04 0.01 -0.48 -0.55 8.24 7.19 2jpaA16 VAL 64 HA -0.02 0.05 0.43 -0.75 4.13 3.83 2jpaA16 VAL 64 HB -0.03 0.05 -0.00 -0.04 2.12 2.10 2jpaA16 VAL 64 HG13 -0.04 -0.02 0.03 -0.04 0.97 0.90 2jpaA16 VAL 64 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2jpaA16 LYS 65 H -0.02 0.20 0.03 -0.55 8.42 8.07 2jpaA16 LYS 65 HA 0.06 0.13 0.69 -0.75 4.32 4.45 2jpaA16 LYS 65 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 2jpaA16 LYS 65 HB3 0.04 -0.11 -0.51 -0.04 1.79 1.17 2jpaA16 LYS 65 HG2 0.03 -0.04 -0.40 -0.04 1.46 1.01 2jpaA16 LYS 65 HG3 -0.02 0.22 -0.44 -0.04 1.46 1.18 2jpaA16 LYS 65 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.41 2jpaA16 LYS 65 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 2jpaA16 LYS 65 HE2 -0.05 0.06 -0.03 -0.04 2.99 2.92 2jpaA16 LYS 65 HE3 -0.08 -0.08 -0.07 -0.04 2.99 2.73 2jpaA16 PRO 66 HA -0.07 0.11 0.34 -0.51 4.44 4.31 2jpaA16 PRO 66 HB2 -0.32 0.00 -0.02 -0.04 2.28 1.90 2jpaA16 PRO 66 HB3 -0.14 0.03 0.02 -0.04 2.02 1.88 2jpaA16 PRO 66 HG2 -0.57 -0.04 0.01 -0.04 2.03 1.38 2jpaA16 PRO 66 HG3 -0.19 0.04 0.00 -0.04 2.03 1.84 2jpaA16 PRO 66 HD2 0.08 0.10 0.25 -0.04 3.68 4.07 2jpaA16 PRO 66 HD3 -0.03 0.16 -0.25 -0.04 3.65 3.49 2jpaA16 PHE 67 H 0.19 0.44 -0.16 -0.55 8.34 8.26 2jpaA16 PHE 67 HA 0.08 0.11 0.54 -0.75 4.62 4.60 2jpaA16 PHE 67 HB2 0.19 -0.05 -0.07 -0.04 3.15 3.18 2jpaA16 PHE 67 HB3 0.14 -0.04 -0.06 -0.04 3.06 3.06 2jpaA16 PHE 67 HD2 0.05 0.08 -0.20 -0.04 7.28 7.16 2jpaA16 PHE 67 HE2 -0.00 0.11 -0.11 -0.04 7.38 7.34 2jpaA16 PHE 67 HZ -0.01 0.04 -0.03 -0.04 7.32 7.27 2jpaA16 GLN 68 H 0.11 0.34 0.14 -0.55 8.47 8.52 2jpaA16 GLN 68 HA 0.13 0.22 0.74 -0.75 4.36 4.70 2jpaA16 GLN 68 HB2 0.04 0.04 -0.07 -0.04 2.15 2.12 2jpaA16 GLN 68 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 2jpaA16 GLN 68 HG2 0.06 0.10 -0.38 -0.04 2.40 2.14 2jpaA16 GLN 68 HG3 0.02 0.10 -0.33 -0.04 2.39 2.15 2jpaA16 GLN 68 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 2jpaA16 GLN 68 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2jpaA16 CYS 69 H 0.21 0.85 0.20 -0.55 8.50 9.21 2jpaA16 CYS 69 HA 0.25 0.04 0.53 -0.75 4.58 4.65 2jpaA16 CYS 69 HB2 0.62 0.12 0.12 -0.04 2.97 3.79 2jpaA16 CYS 69 HB3 0.27 -0.22 0.18 -0.04 2.97 3.16 2jpaA16 LYS 70 H 0.09 0.15 0.20 -0.55 8.42 8.31 2jpaA16 LYS 70 HA 0.04 0.16 0.43 -0.75 4.32 4.19 2jpaA16 LYS 70 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 2jpaA16 LYS 70 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 2jpaA16 LYS 70 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2jpaA16 LYS 70 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 2jpaA16 LYS 70 HD2 0.08 -0.04 0.15 -0.04 1.69 1.84 2jpaA16 LYS 70 HD3 0.04 -0.02 0.06 -0.04 1.68 1.72 2jpaA16 LYS 70 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 2jpaA16 LYS 70 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 2jpaA16 THR 71 H 0.02 -0.10 -0.29 -0.55 8.28 7.36 2jpaA16 THR 71 HA -0.10 0.21 0.57 -0.75 4.39 4.32 2jpaA16 THR 71 HB -0.70 -0.04 0.09 -0.04 4.32 3.63 2jpaA16 THR 71 HG23 -0.44 0.04 0.00 -0.04 1.22 0.78 2jpaA16 CYS 72 H 0.17 0.01 0.05 -0.55 8.50 8.18 2jpaA16 CYS 72 HA 0.07 0.23 0.52 -0.75 4.58 4.65 2jpaA16 CYS 72 HB2 0.13 0.07 0.12 -0.04 2.97 3.24 2jpaA16 CYS 72 HB3 0.33 0.03 0.05 -0.04 2.97 3.34 2jpaA16 GLN 73 H 0.09 0.07 -0.36 -0.55 8.47 7.72 2jpaA16 GLN 73 HA 0.04 0.26 0.21 -0.75 4.36 4.12 2jpaA16 GLN 73 HB2 0.01 0.13 0.13 -0.04 2.15 2.37 2jpaA16 GLN 73 HB3 0.01 -0.05 0.11 -0.04 2.02 2.04 2jpaA16 GLN 73 HG2 0.02 0.03 -0.53 -0.04 2.40 1.88 2jpaA16 GLN 73 HG3 0.01 -0.04 -0.12 -0.04 2.39 2.20 2jpaA16 GLN 73 HE21 0.01 0.36 -0.39 -0.04 6.97 6.91 2jpaA16 GLN 73 HE22 0.01 0.33 -0.29 -0.04 7.69 7.70 2jpaA16 ARG 74 H 0.06 -0.13 -0.32 -0.55 8.46 7.52 2jpaA16 ARG 74 HA -0.17 0.14 0.50 -0.75 4.34 4.05 2jpaA16 ARG 74 HB2 -0.13 0.04 0.03 -0.04 1.90 1.79 2jpaA16 ARG 74 HB3 -0.18 -0.11 0.03 -0.04 1.80 1.50 2jpaA16 ARG 74 HG2 -0.45 -0.03 -0.05 -0.04 1.67 1.10 2jpaA16 ARG 74 HG3 -1.01 0.08 -0.15 -0.04 1.67 0.54 2jpaA16 ARG 74 HD2 -0.24 0.02 0.09 -0.04 3.22 3.05 2jpaA16 ARG 74 HD3 -0.17 0.01 0.01 -0.04 3.22 3.02 2jpaA16 LYS 75 H -0.33 0.18 0.19 -0.55 8.42 7.90 2jpaA16 LYS 75 HA -0.08 0.15 0.78 -0.75 4.32 4.42 2jpaA16 LYS 75 HB2 -0.12 -0.04 0.13 -0.04 1.87 1.79 2jpaA16 LYS 75 HB3 -0.05 0.18 -0.01 -0.04 1.79 1.87 2jpaA16 LYS 75 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 2jpaA16 LYS 75 HG3 -0.07 0.13 -0.14 -0.04 1.46 1.34 2jpaA16 LYS 75 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 2jpaA16 LYS 75 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2jpaA16 LYS 75 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 2jpaA16 LYS 75 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2jpaA16 PHE 76 H 0.20 0.68 0.11 -0.55 8.34 8.78 2jpaA16 PHE 76 HA 0.07 0.20 0.86 -0.75 4.62 5.00 2jpaA16 PHE 76 HB2 0.15 0.06 0.03 -0.04 3.15 3.34 2jpaA16 PHE 76 HB3 0.09 -0.19 0.09 -0.04 3.06 3.01 2jpaA16 PHE 76 HD2 0.09 0.10 -0.06 -0.04 7.28 7.37 2jpaA16 PHE 76 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 2jpaA16 PHE 76 HZ -0.60 0.00 -0.08 -0.04 7.32 6.60 2jpaA16 SER 77 H 0.26 0.18 0.14 -0.55 8.46 8.48 2jpaA16 SER 77 HA 0.30 0.19 0.88 -0.75 4.49 5.10 2jpaA16 SER 77 HB2 0.06 0.04 0.19 -0.04 3.95 4.20 2jpaA16 SER 77 HB3 0.07 0.17 -0.02 -0.04 3.93 4.11 2jpaA16 ARG 78 H 0.08 0.11 -0.11 -0.55 8.46 8.00 2jpaA16 ARG 78 HA -0.31 0.21 0.86 -0.75 4.34 4.35 2jpaA16 ARG 78 HB2 -0.21 0.17 -0.18 -0.04 1.90 1.63 2jpaA16 ARG 78 HB3 -0.51 -0.09 0.12 -0.04 1.80 1.29 2jpaA16 ARG 78 HG2 -0.41 -0.34 -0.02 -0.04 1.67 0.86 2jpaA16 ARG 78 HG3 -0.26 0.15 0.07 -0.04 1.67 1.59 2jpaA16 ARG 78 HD2 -1.43 -0.06 -0.01 -0.04 3.22 1.67 2jpaA16 ARG 78 HD3 -0.38 0.05 -0.00 -0.04 3.22 2.84 2jpaA16 SER 79 H -0.90 0.30 0.12 -0.55 8.46 7.43 2jpaA16 SER 79 HA -0.89 0.10 0.37 -0.75 4.49 3.32 2jpaA16 SER 79 HB2 -0.57 0.08 0.11 -0.04 3.95 3.53 2jpaA16 SER 79 HB3 -0.28 0.03 0.05 -0.04 3.93 3.69 2jpaA16 ASP 80 H -0.35 0.09 -0.24 -0.55 8.40 7.35 2jpaA16 ASP 80 HA -0.14 0.13 0.44 -0.75 4.63 4.31 2jpaA16 ASP 80 HB2 -0.16 0.04 0.08 -0.04 2.71 2.63 2jpaA16 ASP 80 HB3 -0.32 -0.02 0.05 -0.04 2.70 2.37 2jpaA16 HIS 81 H -0.34 0.15 -0.26 -0.55 8.41 7.42 2jpaA16 HIS 81 HA -0.20 0.10 0.50 -0.75 4.63 4.27 2jpaA16 HIS 81 HB2 -0.21 0.06 0.14 -0.04 3.26 3.21 2jpaA16 HIS 81 HB3 -0.30 0.05 0.02 -0.04 3.20 2.93 2jpaA16 HIS 81 HD2 -0.08 -0.00 -0.12 -0.04 6.97 6.72 2jpaA16 HIS 81 HE1 0.01 0.06 -0.02 -0.04 7.75 7.75 2jpaA16 LEU 82 H -0.34 0.41 -0.07 -0.55 8.37 7.82 2jpaA16 LEU 82 HA -0.64 0.08 0.41 -0.75 4.35 3.44 2jpaA16 LEU 82 HB2 -0.01 0.03 -0.00 -0.04 1.64 1.61 2jpaA16 LEU 82 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.52 2jpaA16 LEU 82 HG 0.11 -0.06 -0.10 -0.04 1.64 1.56 2jpaA16 LEU 82 HD13 0.37 0.08 -0.39 -0.04 0.93 0.95 2jpaA16 LEU 82 HD23 0.08 0.01 -0.24 -0.04 0.89 0.71 2jpaA16 LYS 83 H -0.16 0.68 -0.04 -0.55 8.42 8.34 2jpaA16 LYS 83 HA -0.05 0.04 0.45 -0.75 4.32 4.01 2jpaA16 LYS 83 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 2jpaA16 LYS 83 HB3 -0.07 0.03 0.15 -0.04 1.79 1.86 2jpaA16 LYS 83 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2jpaA16 LYS 83 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2jpaA16 LYS 83 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 2jpaA16 LYS 83 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2jpaA16 LYS 83 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2jpaA16 LYS 83 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jpaA16 THR 84 H -0.09 0.39 -0.29 -0.55 8.28 7.75 2jpaA16 THR 84 HA -0.01 0.07 0.45 -0.75 4.39 4.15 2jpaA16 THR 84 HB -0.04 0.03 0.28 -0.04 4.32 4.55 2jpaA16 THR 84 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2jpaA16 HIS 85 H -0.12 0.70 -0.12 -0.55 8.41 8.33 2jpaA16 HIS 85 HA -0.08 0.00 0.27 -0.75 4.63 4.06 2jpaA16 HIS 85 HB2 -0.32 -0.00 0.12 -0.04 3.26 3.01 2jpaA16 HIS 85 HB3 -0.39 0.08 0.22 -0.04 3.20 3.06 2jpaA16 HIS 85 HD2 0.34 0.00 -0.04 -0.04 6.97 7.23 2jpaA16 HIS 85 HE1 -0.38 0.04 -0.02 -0.04 7.75 7.35 2jpaA16 THR 86 H -0.13 0.54 -0.29 -0.55 8.28 7.85 2jpaA16 THR 86 HA -0.14 -0.06 0.39 -0.75 4.39 3.82 2jpaA16 THR 86 HB -0.05 0.22 0.22 -0.04 4.32 4.66 2jpaA16 THR 86 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2jpaA16 ARG 87 H -0.07 0.50 -0.30 -0.55 8.46 8.04 2jpaA16 ARG 87 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 2jpaA16 ARG 87 HB2 -0.00 0.20 0.26 -0.04 1.90 2.32 2jpaA16 ARG 87 HB3 0.00 0.08 0.20 -0.04 1.80 2.04 2jpaA16 ARG 87 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.61 2jpaA16 ARG 87 HG3 -0.02 0.10 0.11 -0.04 1.67 1.81 2jpaA16 ARG 87 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2jpaA16 ARG 87 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.09 2jpaA16 THR 88 H -0.11 0.38 -0.32 -0.55 8.28 7.67 2jpaA16 THR 88 HA -0.04 0.03 0.47 -0.75 4.39 4.10 2jpaA16 THR 88 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 2jpaA16 THR 88 HG23 0.02 0.00 0.02 -0.04 1.22 1.23 2jpaA16 HIS 89 H -0.13 0.38 -0.16 -0.55 8.41 7.96 2jpaA16 HIS 89 HA -0.03 0.08 0.56 -0.75 4.63 4.49 2jpaA16 HIS 89 HB2 -0.16 0.09 0.19 -0.04 3.26 3.34 2jpaA16 HIS 89 HB3 -0.05 -0.02 0.07 -0.04 3.20 3.16 2jpaA16 HIS 89 HD2 -0.22 -0.04 -0.01 -0.04 6.97 6.66 2jpaA16 HIS 89 HE1 0.10 0.04 -0.02 -0.04 7.75 7.83 2jpaA16 THR 90 H 0.00 0.27 -0.22 -0.55 8.28 7.79 2jpaA16 THR 90 HA 0.01 0.11 0.59 -0.75 4.39 4.35 2jpaA16 THR 90 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 2jpaA16 THR 90 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.20 2jpaA16 GLY 91 H -0.00 0.22 -0.44 -0.55 8.43 7.66 2jpaA16 GLY 91 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 2jpaA16 GLY 91 HA3 -0.01 0.04 0.40 -0.51 4.01 3.94 2jpaA16 GLU 92 H -0.01 0.31 -0.28 -0.55 8.60 8.06 2jpaA16 GLU 92 HA -0.03 0.06 0.45 -0.75 4.29 4.03 2jpaA16 GLU 92 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 2jpaA16 GLU 92 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.08 2jpaA16 GLU 92 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.10 2jpaA16 GLU 92 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 2jpaA16 LYS 93 H -0.04 0.27 0.04 -0.55 8.42 8.13 2jpaA16 LYS 93 HA 0.04 0.13 0.54 -0.75 4.32 4.27 2jpaA16 LYS 93 HB2 -0.07 0.05 -0.04 -0.04 1.87 1.77 2jpaA16 LYS 93 HB3 -0.09 -0.09 -0.57 -0.04 1.79 1.00 2jpaA16 LYS 93 HG2 -0.00 -0.17 -0.39 -0.04 1.46 0.86 2jpaA16 LYS 93 HG3 -0.03 0.03 -0.71 -0.04 1.46 0.71 2jpaA16 LYS 93 HD2 -0.09 0.03 -0.09 -0.04 1.69 1.50 2jpaA16 LYS 93 HD3 -0.16 0.19 -0.04 -0.04 1.68 1.62 2jpaA16 LYS 93 HE2 -0.03 0.04 -0.10 -0.04 2.99 2.85 2jpaA16 LYS 93 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.88 2jpaA16 PRO 94 HA -0.11 0.14 0.48 -0.51 4.44 4.44 2jpaA16 PRO 94 HB2 -0.33 0.00 0.01 -0.04 2.28 1.92 2jpaA16 PRO 94 HB3 -0.16 0.02 0.02 -0.04 2.02 1.85 2jpaA16 PRO 94 HG2 -0.84 -0.01 -0.05 -0.04 2.03 1.08 2jpaA16 PRO 94 HG3 -0.25 0.02 -0.02 -0.04 2.03 1.74 2jpaA16 PRO 94 HD2 0.04 0.13 0.23 -0.04 3.68 4.04 2jpaA16 PRO 94 HD3 -0.06 0.11 -0.35 -0.04 3.65 3.31 2jpaA16 PHE 95 H 0.08 0.54 -0.14 -0.55 8.34 8.27 2jpaA16 PHE 95 HA 0.05 0.13 0.52 -0.75 4.62 4.57 2jpaA16 PHE 95 HB2 0.14 -0.08 -0.03 -0.04 3.15 3.14 2jpaA16 PHE 95 HB3 0.09 0.00 -0.01 -0.04 3.06 3.10 2jpaA16 PHE 95 HD2 0.05 0.09 -0.34 -0.04 7.28 7.04 2jpaA16 PHE 95 HE2 0.02 0.15 -0.12 -0.04 7.38 7.40 2jpaA16 PHE 95 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2jpaA16 SER 96 H 0.07 0.41 0.08 -0.55 8.46 8.47 2jpaA16 SER 96 HA 0.04 0.16 0.64 -0.75 4.49 4.57 2jpaA16 SER 96 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2jpaA16 SER 96 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 2jpaA16 CYS 97 H 0.12 0.64 0.17 -0.55 8.50 8.88 2jpaA16 CYS 97 HA 0.45 0.05 0.48 -0.75 4.58 4.80 2jpaA16 CYS 97 HB2 0.34 0.08 0.11 -0.04 2.97 3.45 2jpaA16 CYS 97 HB3 0.33 -0.16 -0.01 -0.04 2.97 3.09 2jpaA16 ARG 98 H 0.61 0.04 0.15 -0.55 8.46 8.72 2jpaA16 ARG 98 HA 0.16 0.27 0.79 -0.75 4.34 4.81 2jpaA16 ARG 98 HB2 0.10 -0.04 -0.00 -0.04 1.90 1.92 2jpaA16 ARG 98 HB3 0.07 0.01 0.12 -0.04 1.80 1.96 2jpaA16 ARG 98 HG2 0.26 -0.01 -0.10 -0.04 1.67 1.78 2jpaA16 ARG 98 HG3 0.12 -0.04 -0.04 -0.04 1.67 1.67 2jpaA16 ARG 98 HD2 0.15 0.21 -0.61 -0.04 3.22 2.94 2jpaA16 ARG 98 HD3 0.12 -0.03 -0.10 -0.04 3.22 3.16 2jpaA16 TRP 99 H 0.56 -0.10 0.03 -0.55 7.97 7.91 2jpaA16 TRP 99 HA -0.07 0.15 0.43 -0.75 4.62 4.37 2jpaA16 TRP 99 HB2 -0.12 -0.08 0.06 -0.04 3.23 3.04 2jpaA16 TRP 99 HB3 -0.30 0.04 -0.03 -0.04 3.23 2.91 2jpaA16 TRP 99 HD1 0.04 -0.19 0.07 -0.04 7.22 7.09 2jpaA16 TRP 99 HE1 -0.43 -0.00 0.04 -0.04 10.20 9.76 2jpaA16 TRP 99 HE3 -0.24 -0.01 -0.01 -0.04 7.59 7.29 2jpaA16 TRP 99 HZ2 -0.04 0.01 0.02 -0.04 7.44 7.39 2jpaA16 TRP 99 HZ3 -0.06 0.04 0.01 -0.04 7.13 7.07 2jpaA16 TRP 99 HH2 -0.02 0.04 0.01 -0.04 7.19 7.18 2jpaA16 PRO 100 HA 0.03 0.15 0.31 -0.51 4.44 4.42 2jpaA16 PRO 100 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 2jpaA16 PRO 100 HB3 -0.04 0.03 0.15 -0.04 2.02 2.12 2jpaA16 PRO 100 HG2 0.06 0.04 -0.01 -0.04 2.03 2.08 2jpaA16 PRO 100 HG3 -0.10 0.04 0.08 -0.04 2.03 2.00 2jpaA16 PRO 100 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2jpaA16 PRO 100 HD3 -0.26 0.16 0.22 -0.04 3.65 3.73 2jpaA16 SER 101 H 0.15 0.08 -0.99 -0.55 8.46 7.16 2jpaA16 SER 101 HA 0.07 0.11 0.38 -0.75 4.49 4.30 2jpaA16 SER 101 HB2 0.09 -0.05 -0.12 -0.04 3.95 3.83 2jpaA16 SER 101 HB3 0.07 -0.02 0.16 -0.04 3.93 4.10 2jpaA16 CYS 102 H 0.15 0.49 0.09 -0.55 8.50 8.69 2jpaA16 CYS 102 HA 0.16 0.17 0.73 -0.75 4.58 4.88 2jpaA16 CYS 102 HB2 0.24 0.09 -0.21 -0.04 2.97 3.05 2jpaA16 CYS 102 HB3 0.35 -0.08 -0.06 -0.04 2.97 3.14 2jpaA16 GLN 103 H 0.13 0.01 0.16 -0.55 8.47 8.22 2jpaA16 GLN 103 HA 0.11 0.25 0.31 -0.75 4.36 4.28 2jpaA16 GLN 103 HB2 0.06 0.08 -0.26 -0.04 2.15 1.98 2jpaA16 GLN 103 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 2jpaA16 GLN 103 HG2 0.03 -0.04 0.04 -0.04 2.40 2.38 2jpaA16 GLN 103 HG3 0.03 -0.03 0.12 -0.04 2.39 2.47 2jpaA16 GLN 103 HE21 0.10 0.52 0.41 -0.04 6.97 7.95 2jpaA16 GLN 103 HE22 0.08 -0.06 0.07 -0.04 7.69 7.73 2jpaA16 LYS 104 H 0.08 -0.03 0.17 -0.55 8.42 8.09 2jpaA16 LYS 104 HA -0.17 0.12 0.53 -0.75 4.32 4.04 2jpaA16 LYS 104 HB2 -0.35 -0.06 0.13 -0.04 1.87 1.55 2jpaA16 LYS 104 HB3 -0.47 0.08 0.00 -0.04 1.79 1.36 2jpaA16 LYS 104 HG2 0.05 -0.11 0.09 -0.04 1.46 1.45 2jpaA16 LYS 104 HG3 0.07 0.05 0.04 -0.04 1.46 1.58 2jpaA16 LYS 104 HD2 -0.08 0.02 0.03 -0.04 1.69 1.62 2jpaA16 LYS 104 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2jpaA16 LYS 104 HE2 -0.30 0.01 0.05 -0.04 2.99 2.72 2jpaA16 LYS 104 HE3 -0.10 0.03 0.03 -0.04 2.99 2.91 2jpaA16 LYS 105 H -0.45 0.17 0.20 -0.55 8.42 7.78 2jpaA16 LYS 105 HA -0.20 0.21 0.77 -0.75 4.32 4.35 2jpaA16 LYS 105 HB2 -0.19 -0.04 0.07 -0.04 1.87 1.66 2jpaA16 LYS 105 HB3 -0.11 0.24 -0.13 -0.04 1.79 1.75 2jpaA16 LYS 105 HG2 -0.07 -0.02 -0.36 -0.04 1.46 0.98 2jpaA16 LYS 105 HG3 -0.11 0.04 -0.02 -0.04 1.46 1.32 2jpaA16 LYS 105 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.56 2jpaA16 LYS 105 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.62 2jpaA16 LYS 105 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jpaA16 LYS 105 HE3 -0.03 0.04 0.03 -0.04 2.99 2.99 2jpaA16 PHE 106 H 0.05 0.61 0.03 -0.55 8.34 8.48 2jpaA16 PHE 106 HA 0.00 0.21 0.85 -0.75 4.62 4.93 2jpaA16 PHE 106 HB2 0.02 0.09 0.02 -0.04 3.15 3.24 2jpaA16 PHE 106 HB3 -0.02 -0.20 0.10 -0.04 3.06 2.89 2jpaA16 PHE 106 HD2 -0.08 0.11 -0.06 -0.04 7.28 7.22 2jpaA16 PHE 106 HE2 -0.43 0.01 -0.13 -0.04 7.38 6.79 2jpaA16 PHE 106 HZ -0.48 -0.00 -0.09 -0.04 7.32 6.71 2jpaA16 ALA 107 H 0.19 0.15 0.16 -0.55 8.40 8.35 2jpaA16 ALA 107 HA 0.23 0.21 0.87 -0.75 4.34 4.91 2jpaA16 ALA 107 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2jpaA16 ARG 108 H 0.14 0.07 -0.04 -0.55 8.46 8.08 2jpaA16 ARG 108 HA -0.16 0.25 0.90 -0.75 4.34 4.58 2jpaA16 ARG 108 HB2 -0.08 -0.03 0.08 -0.04 1.90 1.82 2jpaA16 ARG 108 HB3 -0.17 -0.10 0.02 -0.04 1.80 1.51 2jpaA16 ARG 108 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 2jpaA16 ARG 108 HG3 0.02 0.10 -0.44 -0.04 1.67 1.31 2jpaA16 ARG 108 HD2 -0.02 0.06 -0.07 -0.04 3.22 3.16 2jpaA16 ARG 108 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.12 2jpaA16 SER 109 H -0.89 0.24 0.13 -0.55 8.46 7.39 2jpaA16 SER 109 HA -1.32 0.16 0.38 -0.75 4.49 2.95 2jpaA16 SER 109 HB2 -0.21 0.08 0.02 -0.04 3.95 3.80 2jpaA16 SER 109 HB3 -0.41 0.09 0.11 -0.04 3.93 3.68 2jpaA16 ASP 110 H -0.27 0.12 -0.07 -0.55 8.40 7.63 2jpaA16 ASP 110 HA -0.14 0.12 0.35 -0.75 4.63 4.20 2jpaA16 ASP 110 HB2 -0.10 0.08 0.00 -0.04 2.71 2.66 2jpaA16 ASP 110 HB3 -0.09 0.06 0.07 -0.04 2.70 2.69 2jpaA16 GLU 111 H -0.23 0.03 -0.46 -0.55 8.60 7.38 2jpaA16 GLU 111 HA -0.23 0.09 0.47 -0.75 4.29 3.86 2jpaA16 GLU 111 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.13 2jpaA16 GLU 111 HB3 -0.19 0.06 -0.01 -0.04 1.99 1.81 2jpaA16 GLU 111 HG2 -0.06 0.07 0.04 -0.04 2.34 2.35 2jpaA16 GLU 111 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 2jpaA16 LEU 112 H -0.31 0.44 -0.17 -0.55 8.37 7.78 2jpaA16 LEU 112 HA -0.67 0.04 0.39 -0.75 4.35 3.36 2jpaA16 LEU 112 HB2 0.13 0.05 0.05 -0.04 1.64 1.83 2jpaA16 LEU 112 HB3 -0.15 0.11 0.14 -0.04 1.64 1.71 2jpaA16 LEU 112 HG -0.47 -0.04 -0.28 -0.04 1.64 0.81 2jpaA16 LEU 112 HD13 -0.06 0.00 -0.16 -0.04 0.93 0.67 2jpaA16 LEU 112 HD23 0.20 -0.01 -0.24 -0.04 0.89 0.80 2jpaA16 VAL 113 H -0.20 0.51 -0.07 -0.55 8.24 7.93 2jpaA16 VAL 113 HA 0.06 0.03 0.38 -0.75 4.13 3.85 2jpaA16 VAL 113 HB -0.09 0.04 0.18 -0.04 2.12 2.21 2jpaA16 VAL 113 HG13 0.01 0.00 -0.10 -0.04 0.97 0.83 2jpaA16 VAL 113 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 2jpaA16 ARG 114 H -0.17 0.65 -0.15 -0.55 8.46 8.24 2jpaA16 ARG 114 HA -0.10 0.03 0.38 -0.75 4.34 3.90 2jpaA16 ARG 114 HB2 -0.13 0.01 0.12 -0.04 1.90 1.86 2jpaA16 ARG 114 HB3 -0.21 0.10 0.18 -0.04 1.80 1.83 2jpaA16 ARG 114 HG2 -0.12 0.01 -0.11 -0.04 1.67 1.41 2jpaA16 ARG 114 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 2jpaA16 ARG 114 HD2 -0.11 -0.05 -0.00 -0.04 3.22 3.01 2jpaA16 ARG 114 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.03 2jpaA16 HIS 115 H -0.33 0.58 -0.15 -0.55 8.41 7.97 2jpaA16 HIS 115 HA -0.30 0.02 0.32 -0.75 4.63 3.91 2jpaA16 HIS 115 HB2 -0.94 -0.01 0.07 -0.04 3.26 2.34 2jpaA16 HIS 115 HB3 -0.73 0.08 0.20 -0.04 3.20 2.71 2jpaA16 HIS 115 HD2 -0.02 0.03 -0.11 -0.04 6.97 6.83 2jpaA16 HIS 115 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.64 2jpaA16 HIS 116 H -0.08 0.74 -0.11 -0.55 8.41 8.42 2jpaA16 HIS 116 HA -0.26 -0.05 0.40 -0.75 4.63 3.96 2jpaA16 HIS 116 HB2 0.08 0.19 0.16 -0.04 3.26 3.65 2jpaA16 HIS 116 HB3 0.29 -0.05 0.03 -0.04 3.20 3.44 2jpaA16 HIS 116 HD2 0.18 -0.02 -0.07 -0.04 6.97 7.02 2jpaA16 HIS 116 HE1 0.46 -0.36 0.11 -0.04 7.75 7.92 2jpaA16 ASN 117 H -0.07 0.41 -0.47 -0.55 8.53 7.85 2jpaA16 ASN 117 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 2jpaA16 ASN 117 HB2 -0.03 0.05 0.15 -0.04 2.88 3.01 2jpaA16 ASN 117 HB3 -0.08 0.09 0.07 -0.04 2.79 2.83 2jpaA16 ASN 117 HD21 -0.05 0.04 0.19 -0.04 7.03 7.18 2jpaA16 ASN 117 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.68 2jpaA16 MET 118 H -0.34 0.47 -0.45 -0.55 8.47 7.59 2jpaA16 MET 118 HA -0.19 0.05 0.58 -0.75 4.52 4.21 2jpaA16 MET 118 HB2 -0.58 0.11 0.09 -0.04 2.15 1.73 2jpaA16 MET 118 HB3 -0.26 -0.08 0.10 -0.04 2.03 1.75 2jpaA16 MET 118 HG2 -0.16 -0.05 -0.02 -0.04 2.63 2.36 2jpaA16 MET 118 HG3 -0.25 0.19 0.06 -0.04 2.56 2.52 2jpaA16 MET 118 HE3 -0.09 -0.02 -0.14 -0.04 2.10 1.81 2jpaA16 HIS 119 H -0.48 0.38 -0.36 -0.55 8.41 7.41 2jpaA16 HIS 119 HA -0.50 0.11 0.46 -0.75 4.63 3.95 2jpaA16 HIS 119 HB2 -1.84 0.20 0.16 -0.04 3.26 1.74 2jpaA16 HIS 119 HB3 -2.40 -0.06 0.06 -0.04 3.20 0.77 2jpaA16 HIS 119 HD2 -1.16 -0.04 0.01 -0.04 6.97 5.73 2jpaA16 HIS 119 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.59