============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 33 0.840 212.801 49.838 18.254 -99.200 -91.000 HIS 35 0.900 206.244 52.113 15.328 -99.200 -91.000 TRP 36 1.040 204.033 59.544 13.398 -99.200 -91.000 TRP6 36 1.020 203.786 61.675 14.364 -99.200 -91.000 TYR 37 0.840 200.068 53.710 17.401 -99.200 -91.000 TRP 48 1.040 197.188 57.594 9.402 -99.200 -91.000 TRP6 48 1.020 195.223 56.378 8.922 -99.200 -91.000 TYR 50 0.840 204.865 49.807 9.108 -99.200 -91.000 PHE 63 1.000 197.014 60.868 6.623 -99.200 -91.000 TYR 72 0.840 211.504 60.573 14.977 -99.200 -91.000 TYR 87 0.840 196.261 62.328 12.447 -99.200 -91.000 TYR 88 0.840 196.595 60.487 20.846 -99.200 -91.000 TYR 92 0.840 211.566 49.734 23.586 -99.200 -91.000 TRP 97 1.040 206.681 49.778 25.145 -99.200 -91.000 TRP6 97 1.020 205.484 48.540 23.535 -99.200 -91.000 PHE 99 1.000 201.062 55.268 23.297 -99.200 -91.000 PHE 119 1.000 162.666 64.835 17.934 -99.200 -91.000 PHE 136 1.000 168.033 64.732 19.057 -99.200 -91.000 PHE 140 1.000 175.923 73.091 15.256 -99.200 -91.000 TYR 141 0.840 182.838 74.690 10.540 -99.200 -91.000 TRP 149 1.040 165.944 74.248 26.138 -99.200 -91.000 TRP6 149 1.020 164.328 73.006 24.957 -99.200 -91.000 TRP 164 1.040 177.976 71.457 21.222 -99.200 -91.000 TRP6 164 1.020 177.569 72.354 23.358 -99.200 -91.000 TYR 174 0.840 182.292 70.903 14.955 -99.200 -91.000 TYR 187 0.840 155.087 68.479 28.974 -99.200 -91.000 HIS 190 0.900 155.599 76.236 33.051 -99.200 -91.000 TYR 193 0.840 157.072 72.993 27.804 -99.200 -91.000 HIS 199 0.900 175.670 78.975 13.404 -99.200 -91.000 PHE 210 1.000 156.338 70.562 22.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1orqA1 GLU 1 HA 0.03 0.02 0.12 -0.75 4.29 3.70 1orqA1 GLU 1 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 1orqA1 GLU 1 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1orqA1 GLU 1 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 1orqA1 GLU 1 HG3 0.03 0.01 0.04 -0.04 2.34 2.37 1orqA1 ASN 2 H -0.01 0.12 0.02 -0.55 8.53 8.11 1orqA1 ASN 2 HA -0.01 0.02 0.41 -0.75 4.76 4.42 1orqA1 ASN 2 HB2 -0.05 -0.02 0.12 -0.04 2.88 2.88 1orqA1 ASN 2 HB3 -0.05 0.02 0.12 -0.04 2.79 2.84 1orqA1 ASN 2 HD21 -0.04 0.13 -0.41 -0.04 7.03 6.68 1orqA1 ASN 2 HD22 -0.08 -0.04 -0.14 -0.04 7.74 7.44 1orqA1 VAL 3 H 0.01 0.41 0.43 -0.55 8.24 8.53 1orqA1 VAL 3 HA 0.02 0.02 0.28 -0.75 4.13 3.70 1orqA1 VAL 3 HB 0.02 -0.07 0.10 -0.04 2.12 2.13 1orqA1 VAL 3 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1orqA1 VAL 3 HG23 0.02 0.07 0.13 -0.04 0.95 1.13 1orqA1 LEU 4 H 0.02 0.19 0.10 -0.55 8.37 8.14 1orqA1 LEU 4 HA 0.00 0.25 0.77 -0.75 4.35 4.62 1orqA1 LEU 4 HB2 -0.00 0.03 -0.25 -0.04 1.64 1.37 1orqA1 LEU 4 HB3 -0.04 -0.08 -0.24 -0.04 1.64 1.25 1orqA1 LEU 4 HG -0.07 0.09 -0.26 -0.04 1.64 1.36 1orqA1 LEU 4 HD13 -0.18 -0.01 -0.38 -0.04 0.93 0.33 1orqA1 LEU 4 HD23 -0.08 -0.01 -0.37 -0.04 0.89 0.39 1orqA1 THR 5 H 0.03 0.75 0.33 -0.55 8.28 8.85 1orqA1 THR 5 HA 0.04 0.12 1.07 -0.75 4.39 4.87 1orqA1 THR 5 HB 0.04 -0.00 0.15 -0.04 4.32 4.47 1orqA1 THR 5 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13 1orqA1 GLN 6 H 0.05 0.10 0.26 -0.55 8.47 8.33 1orqA1 GLN 6 HA 0.11 0.47 1.26 -0.75 4.36 5.45 1orqA1 GLN 6 HB2 0.05 -0.12 0.15 -0.04 2.15 2.18 1orqA1 GLN 6 HB3 0.12 0.18 -0.04 -0.04 2.02 2.24 1orqA1 GLN 6 HG2 0.19 0.18 0.03 -0.04 2.40 2.76 1orqA1 GLN 6 HG3 0.05 -0.17 -0.09 -0.04 2.39 2.13 1orqA1 GLN 6 HE21 0.33 0.33 -0.15 -0.04 6.97 7.45 1orqA1 GLN 6 HE22 0.57 0.05 -0.15 -0.04 7.69 8.12 1orqA1 SER 7 H 0.12 0.47 0.40 -0.55 8.46 8.91 1orqA1 SER 7 HA 0.05 0.05 0.62 -0.75 4.49 4.46 1orqA1 SER 7 HB2 0.04 -0.02 0.03 -0.04 3.95 3.97 1orqA1 SER 7 HB3 0.05 0.05 -0.15 -0.04 3.93 3.83 1orqA1 PRO 8 HA 0.03 0.03 0.41 -0.51 4.44 4.41 1orqA1 PRO 8 HB2 0.02 -0.00 0.25 -0.04 2.28 2.51 1orqA1 PRO 8 HB3 0.02 -0.03 0.19 -0.04 2.02 2.16 1orqA1 PRO 8 HG2 0.03 0.11 -0.15 -0.04 2.03 1.98 1orqA1 PRO 8 HG3 0.02 -0.03 0.16 -0.04 2.03 2.14 1orqA1 PRO 8 HD2 0.03 0.13 0.45 -0.04 3.68 4.25 1orqA1 PRO 8 HD3 0.02 0.08 0.23 -0.04 3.65 3.94 1orqA1 ALA 9 H 0.02 0.05 0.23 -0.55 8.40 8.15 1orqA1 ALA 9 HA 0.02 0.24 0.67 -0.75 4.34 4.51 1orqA1 ALA 9 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 1orqA1 ILE 10 H 0.02 0.06 0.17 -0.55 8.25 7.95 1orqA1 ILE 10 HA 0.03 0.19 0.78 -0.75 4.18 4.43 1orqA1 ILE 10 HB 0.02 -0.03 -0.04 -0.04 1.89 1.80 1orqA1 ILE 10 HG12 0.01 -0.10 -0.14 -0.04 1.49 1.22 1orqA1 ILE 10 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 1orqA1 ILE 10 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1orqA1 ILE 10 HD13 0.02 0.08 -0.12 -0.04 0.88 0.82 1orqA1 MET 11 H 0.05 0.20 -0.02 -0.55 8.47 8.15 1orqA1 MET 11 HA 0.03 0.01 0.62 -0.75 4.52 4.43 1orqA1 MET 11 HB2 0.03 0.10 -0.16 -0.04 2.15 2.07 1orqA1 MET 11 HB3 0.04 0.23 0.03 -0.04 2.03 2.29 1orqA1 MET 11 HG2 0.02 -0.02 -0.28 -0.04 2.63 2.31 1orqA1 MET 11 HG3 0.01 -0.04 -0.00 -0.04 2.56 2.48 1orqA1 MET 11 HE3 -0.01 0.03 0.00 -0.04 2.10 2.08 1orqA1 SER 12 H 0.03 0.12 0.04 -0.55 8.46 8.10 1orqA1 SER 12 HA 0.06 0.50 1.17 -0.75 4.49 5.47 1orqA1 SER 12 HB2 0.05 -0.07 0.16 -0.04 3.95 4.04 1orqA1 SER 12 HB3 0.08 0.05 0.13 -0.04 3.93 4.15 1orqA1 PRO 13 HA 0.01 0.05 0.41 -0.51 4.44 4.39 1orqA1 PRO 13 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 1orqA1 PRO 13 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.98 1orqA1 PRO 13 HG2 0.02 -0.03 -0.30 -0.04 2.03 1.68 1orqA1 PRO 13 HG3 0.01 0.05 -0.20 -0.04 2.03 1.84 1orqA1 PRO 13 HD2 0.04 0.36 -0.07 -0.04 3.68 3.98 1orqA1 PRO 13 HD3 0.02 0.02 -0.32 -0.04 3.65 3.33 1orqA1 SER 14 H -0.01 0.17 0.17 -0.55 8.46 8.25 1orqA1 SER 14 HA -0.01 0.11 1.04 -0.75 4.49 4.88 1orqA1 SER 14 HB2 0.01 0.03 -0.05 -0.04 3.95 3.90 1orqA1 SER 14 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 1orqA1 PRO 15 HA -0.02 0.03 0.27 -0.51 4.44 4.22 1orqA1 PRO 15 HB2 -0.02 0.04 0.05 -0.04 2.28 2.30 1orqA1 PRO 15 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 1orqA1 PRO 15 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 1orqA1 PRO 15 HG3 -0.03 0.06 0.12 -0.04 2.03 2.13 1orqA1 PRO 15 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 1orqA1 PRO 15 HD3 -0.04 0.23 0.24 -0.04 3.65 4.04 1orqA1 GLY 16 H -0.02 0.44 0.25 -0.55 8.43 8.55 1orqA1 GLY 16 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 1orqA1 GLY 16 HA3 -0.02 0.13 0.84 -0.51 4.01 4.46 1orqA1 GLU 17 H -0.02 0.53 -0.13 -0.55 8.60 8.43 1orqA1 GLU 17 HA -0.03 0.03 0.46 -0.75 4.29 3.99 1orqA1 GLU 17 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.16 1orqA1 GLU 17 HB3 -0.02 -0.08 0.15 -0.04 1.99 1.99 1orqA1 GLU 17 HG2 -0.03 0.62 0.19 -0.04 2.34 3.08 1orqA1 GLU 17 HG3 -0.02 -0.09 0.18 -0.04 2.34 2.36 1orqA1 LYS 18 H -0.04 0.03 0.22 -0.55 8.42 8.08 1orqA1 LYS 18 HA -0.08 0.32 0.54 -0.75 4.32 4.36 1orqA1 LYS 18 HB2 -0.05 0.13 0.10 -0.04 1.87 2.01 1orqA1 LYS 18 HB3 -0.04 -0.11 0.08 -0.04 1.79 1.67 1orqA1 LYS 18 HG2 -0.06 -0.09 -0.12 -0.04 1.46 1.16 1orqA1 LYS 18 HG3 -0.08 0.14 0.03 -0.04 1.46 1.52 1orqA1 LYS 18 HD2 -0.05 0.07 0.03 -0.04 1.69 1.70 1orqA1 LYS 18 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 1orqA1 LYS 18 HE2 -0.04 -0.05 -0.10 -0.04 2.99 2.75 1orqA1 LYS 18 HE3 -0.06 0.02 -0.16 -0.04 2.99 2.75 1orqA1 VAL 19 H -0.09 0.40 0.15 -0.55 8.24 8.14 1orqA1 VAL 19 HA -0.05 -0.00 0.39 -0.75 4.13 3.71 1orqA1 VAL 19 HB -0.05 0.22 -0.23 -0.04 2.12 2.02 1orqA1 VAL 19 HG13 -0.10 -0.00 -0.24 -0.04 0.97 0.58 1orqA1 VAL 19 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 1orqA1 THR 20 H -0.05 0.20 0.19 -0.55 8.28 8.06 1orqA1 THR 20 HA -0.11 0.29 1.14 -0.75 4.39 4.96 1orqA1 THR 20 HB -0.04 -0.07 0.02 -0.04 4.32 4.19 1orqA1 THR 20 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1orqA1 MET 21 H -0.12 0.57 0.37 -0.55 8.47 8.74 1orqA1 MET 21 HA 0.01 0.29 1.02 -0.75 4.52 5.09 1orqA1 MET 21 HB2 -0.19 -0.13 0.11 -0.04 2.15 1.90 1orqA1 MET 21 HB3 0.10 -0.01 0.11 -0.04 2.03 2.19 1orqA1 MET 21 HG2 -0.01 0.10 -0.06 -0.04 2.63 2.61 1orqA1 MET 21 HG3 -0.14 -0.04 -0.28 -0.04 2.56 2.06 1orqA1 MET 21 HE3 -0.70 0.01 -0.19 -0.04 2.10 1.18 1orqA1 THR 22 H 0.15 0.50 0.42 -0.55 8.28 8.80 1orqA1 THR 22 HA 0.22 0.29 1.16 -0.75 4.39 5.30 1orqA1 THR 22 HB 0.10 -0.07 0.09 -0.04 4.32 4.41 1orqA1 THR 22 HG23 0.11 0.02 -0.02 -0.04 1.22 1.29 1orqA1 CYS 23 H 0.31 0.57 0.27 -0.55 8.50 9.10 1orqA1 CYS 23 HA 0.13 0.28 0.81 -0.75 4.58 5.05 1orqA1 CYS 23 HB2 0.09 -0.00 -0.20 -0.04 2.97 2.82 1orqA1 CYS 23 HB3 0.22 -0.05 0.01 -0.04 2.97 3.11 1orqA1 ARG 24 H 0.08 0.70 0.34 -0.55 8.46 9.03 1orqA1 ARG 24 HA 0.13 0.14 0.93 -0.75 4.34 4.78 1orqA1 ARG 24 HB2 0.06 -0.06 0.13 -0.04 1.90 1.99 1orqA1 ARG 24 HB3 0.06 0.21 0.16 -0.04 1.80 2.18 1orqA1 ARG 24 HG2 0.09 -0.03 -0.06 -0.04 1.67 1.64 1orqA1 ARG 24 HG3 0.08 -0.04 -0.15 -0.04 1.67 1.52 1orqA1 ARG 24 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1orqA1 ARG 24 HD3 0.04 0.08 0.06 -0.04 3.22 3.36 1orqA1 ALA 25 H 0.09 0.17 0.08 -0.55 8.40 8.19 1orqA1 ALA 25 HA 0.02 0.32 0.98 -0.75 4.34 4.91 1orqA1 ALA 25 HB3 0.02 -0.03 -0.08 -0.04 1.41 1.28 1orqA1 ARG 26 H 0.01 0.37 0.11 -0.55 8.46 8.40 1orqA1 ARG 26 HA 0.01 0.04 0.44 -0.75 4.34 4.08 1orqA1 ARG 26 HB2 0.01 0.07 0.19 -0.04 1.90 2.12 1orqA1 ARG 26 HB3 -0.00 -0.16 0.15 -0.04 1.80 1.75 1orqA1 ARG 26 HG2 -0.00 -0.02 -0.14 -0.04 1.67 1.47 1orqA1 ARG 26 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1orqA1 ARG 26 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1orqA1 ARG 26 HD3 0.01 0.02 0.06 -0.04 3.22 3.26 1orqA1 SER 27 H -0.01 -0.02 -0.09 -0.55 8.46 7.79 1orqA1 SER 27 HA -0.01 0.17 0.70 -0.75 4.49 4.60 1orqA1 SER 27 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.91 1orqA1 SER 27 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.86 1orqA1 SER 28 H -0.02 0.07 0.11 -0.55 8.46 8.08 1orqA1 SER 28 HA 0.03 0.38 0.72 -0.75 4.49 4.86 1orqA1 SER 28 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1orqA1 SER 28 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1orqA1 VAL 29 H 0.09 0.64 0.29 -0.55 8.24 8.71 1orqA1 VAL 29 HA -0.06 0.17 0.89 -0.75 4.13 4.38 1orqA1 VAL 29 HB 0.02 -0.03 -0.20 -0.04 2.12 1.86 1orqA1 VAL 29 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.69 1orqA1 VAL 29 HG23 -0.02 0.05 -0.30 -0.04 0.95 0.64 1orqA1 SER 30 H -0.07 0.24 0.12 -0.55 8.46 8.21 1orqA1 SER 30 HA 0.05 0.05 0.52 -0.75 4.49 4.36 1orqA1 SER 30 HB2 -0.07 0.09 0.15 -0.04 3.95 4.08 1orqA1 SER 30 HB3 0.04 0.05 0.18 -0.04 3.93 4.16 1orqA1 SER 31 H 0.12 0.17 0.26 -0.55 8.46 8.46 1orqA1 SER 31 HA 0.31 0.07 0.27 -0.75 4.49 4.39 1orqA1 SER 31 HB2 0.13 0.09 0.06 -0.04 3.95 4.19 1orqA1 SER 31 HB3 0.12 0.01 0.22 -0.04 3.93 4.23 1orqA1 SER 32 H 0.13 0.02 -0.53 -0.55 8.46 7.53 1orqA1 SER 32 HA -0.01 0.15 0.77 -0.75 4.49 4.65 1orqA1 SER 32 HB2 -0.02 0.04 0.15 -0.04 3.95 4.08 1orqA1 SER 32 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 1orqA1 TYR 33 H 0.12 0.84 -0.10 -0.55 8.29 8.60 1orqA1 TYR 33 HA -0.11 0.21 0.93 -0.75 4.56 4.83 1orqA1 TYR 33 HB2 -0.08 0.01 0.18 -0.04 3.06 3.12 1orqA1 TYR 33 HB3 -0.08 -0.11 0.28 -0.04 2.98 3.02 1orqA1 TYR 33 HD2 0.03 -0.11 -0.05 -0.04 7.15 6.99 1orqA1 TYR 33 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1orqA1 LEU 34 H -0.31 0.18 -0.22 -0.55 8.37 7.47 1orqA1 LEU 34 HA -0.46 0.42 0.96 -0.75 4.35 4.52 1orqA1 LEU 34 HB2 -0.53 -0.03 -0.09 -0.04 1.64 0.94 1orqA1 LEU 34 HB3 -0.34 -0.08 0.03 -0.04 1.64 1.21 1orqA1 LEU 34 HG -1.67 -0.04 -0.17 -0.04 1.64 -0.27 1orqA1 LEU 34 HD13 -0.62 0.00 -0.17 -0.04 0.93 0.10 1orqA1 LEU 34 HD23 -0.63 0.06 -0.16 -0.04 0.89 0.12 1orqA1 HIS 35 H -0.36 0.60 0.39 -0.55 8.41 8.50 1orqA1 HIS 35 HA 0.00 0.31 0.94 -0.75 4.63 5.13 1orqA1 HIS 35 HB2 -0.10 -0.03 -0.04 -0.04 3.26 3.06 1orqA1 HIS 35 HB3 -0.23 0.03 0.07 -0.04 3.20 3.03 1orqA1 HIS 35 HD2 -0.08 0.05 -0.24 -0.04 6.97 6.66 1orqA1 HIS 35 HE1 -0.00 0.13 -0.00 -0.04 7.75 7.83 1orqA1 TRP 36 H 0.26 0.66 0.38 -0.55 7.97 8.71 1orqA1 TRP 36 HA 0.19 0.35 1.16 -0.75 4.62 5.56 1orqA1 TRP 36 HB2 0.21 -0.07 0.02 -0.04 3.23 3.35 1orqA1 TRP 36 HB3 0.28 0.04 -0.08 -0.04 3.23 3.43 1orqA1 TRP 36 HD1 0.06 0.09 -0.25 -0.04 7.22 7.08 1orqA1 TRP 36 HE1 0.05 0.02 -0.23 -0.04 10.20 10.01 1orqA1 TRP 36 HE3 0.25 0.02 -0.33 -0.04 7.59 7.49 1orqA1 TRP 36 HZ2 0.13 -0.03 -0.33 -0.04 7.44 7.16 1orqA1 TRP 36 HZ3 0.13 0.06 -0.24 -0.04 7.13 7.04 1orqA1 TRP 36 HH2 0.10 0.01 -0.40 -0.04 7.19 6.86 1orqA1 TYR 37 H 0.59 0.69 0.40 -0.55 8.29 9.42 1orqA1 TYR 37 HA 0.30 0.22 1.08 -0.75 4.56 5.40 1orqA1 TYR 37 HB2 0.16 -0.02 0.02 -0.04 3.06 3.18 1orqA1 TYR 37 HB3 0.09 -0.05 -0.13 -0.04 2.98 2.86 1orqA1 TYR 37 HD2 0.21 0.07 -0.40 -0.04 7.15 6.99 1orqA1 TYR 37 HE2 0.12 0.00 -0.20 -0.04 6.85 6.73 1orqA1 GLN 38 H 0.08 0.62 0.25 -0.55 8.47 8.87 1orqA1 GLN 38 HA -0.54 0.24 0.96 -0.75 4.36 4.27 1orqA1 GLN 38 HB2 -1.35 -0.01 -0.10 -0.04 2.15 0.64 1orqA1 GLN 38 HB3 -1.04 -0.01 0.12 -0.04 2.02 1.05 1orqA1 GLN 38 HG2 -0.76 -0.01 -0.36 -0.04 2.40 1.24 1orqA1 GLN 38 HG3 -1.32 0.04 -0.17 -0.04 2.39 0.90 1orqA1 GLN 38 HE21 -0.41 0.03 -0.08 -0.04 6.97 6.46 1orqA1 GLN 38 HE22 -0.40 0.03 -0.13 -0.04 7.69 7.16 1orqA1 GLN 39 H -0.13 0.69 0.21 -0.55 8.47 8.69 1orqA1 GLN 39 HA -0.12 0.13 0.70 -0.75 4.36 4.32 1orqA1 GLN 39 HB2 -0.16 -0.08 -0.03 -0.04 2.15 1.83 1orqA1 GLN 39 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1orqA1 GLN 39 HG2 -0.03 -0.08 -0.27 -0.04 2.40 1.99 1orqA1 GLN 39 HG3 -0.08 0.19 -0.24 -0.04 2.39 2.22 1orqA1 GLN 39 HE21 -0.15 -0.10 0.05 -0.04 6.97 6.72 1orqA1 GLN 39 HE22 -0.11 0.42 0.23 -0.04 7.69 8.20 1orqA1 LYS 40 H -0.13 0.20 0.03 -0.55 8.42 7.97 1orqA1 LYS 40 HA -0.11 0.13 0.54 -0.75 4.32 4.12 1orqA1 LYS 40 HB2 -0.08 -0.03 0.02 -0.04 1.87 1.74 1orqA1 LYS 40 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.68 1orqA1 LYS 40 HG2 -0.19 -0.03 -0.07 -0.04 1.46 1.12 1orqA1 LYS 40 HG3 -0.08 -0.04 -0.01 -0.04 1.46 1.29 1orqA1 LYS 40 HD2 -0.08 -0.03 0.12 -0.04 1.69 1.66 1orqA1 LYS 40 HD3 -0.12 0.12 -0.07 -0.04 1.68 1.56 1orqA1 LYS 40 HE2 -0.04 -0.13 0.02 -0.04 2.99 2.80 1orqA1 LYS 40 HE3 -0.03 0.05 0.00 -0.04 2.99 2.97 1orqA1 SER 41 H -0.04 0.17 0.10 -0.55 8.46 8.14 1orqA1 SER 41 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 1orqA1 SER 41 HB2 -0.01 0.05 0.11 -0.04 3.95 4.05 1orqA1 SER 41 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 1orqA1 GLY 42 H -0.01 0.07 0.16 -0.55 8.43 8.11 1orqA1 GLY 42 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.81 1orqA1 GLY 42 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1orqA1 ALA 43 H -0.04 0.37 -0.01 -0.55 8.40 8.17 1orqA1 ALA 43 HA -0.03 0.06 0.62 -0.75 4.34 4.23 1orqA1 ALA 43 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.27 1orqA1 SER 44 H -0.04 0.10 0.13 -0.55 8.46 8.10 1orqA1 SER 44 HA -0.10 0.15 0.77 -0.75 4.49 4.56 1orqA1 SER 44 HB2 -0.09 0.04 0.08 -0.04 3.95 3.95 1orqA1 SER 44 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.83 1orqA1 PRO 45 HA -0.07 0.06 0.15 -0.51 4.44 4.08 1orqA1 PRO 45 HB2 -0.17 -0.00 -0.13 -0.04 2.28 1.93 1orqA1 PRO 45 HB3 -0.09 -0.02 -0.11 -0.04 2.02 1.76 1orqA1 PRO 45 HG2 -0.39 0.04 -0.01 -0.04 2.03 1.62 1orqA1 PRO 45 HG3 -0.34 0.06 0.01 -0.04 2.03 1.72 1orqA1 PRO 45 HD2 -0.17 0.08 0.11 -0.04 3.68 3.67 1orqA1 PRO 45 HD3 -0.18 0.15 0.22 -0.04 3.65 3.79 1orqA1 LYS 46 H 0.07 0.20 0.07 -0.55 8.42 8.21 1orqA1 LYS 46 HA 0.15 0.15 0.85 -0.75 4.32 4.72 1orqA1 LYS 46 HB2 0.09 0.07 0.15 -0.04 1.87 2.13 1orqA1 LYS 46 HB3 0.28 0.03 -0.01 -0.04 1.79 2.06 1orqA1 LYS 46 HG2 0.07 0.05 -0.01 -0.04 1.46 1.52 1orqA1 LYS 46 HG3 0.02 0.08 -0.05 -0.04 1.46 1.47 1orqA1 LYS 46 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.70 1orqA1 LYS 46 HD3 0.17 0.01 -0.01 -0.04 1.68 1.81 1orqA1 LYS 46 HE2 0.17 -0.00 0.01 -0.04 2.99 3.13 1orqA1 LYS 46 HE3 0.08 -0.00 0.02 -0.04 2.99 3.05 1orqA1 LEU 47 H 0.23 0.14 0.08 -0.55 8.37 8.28 1orqA1 LEU 47 HA 0.03 0.08 0.50 -0.75 4.35 4.21 1orqA1 LEU 47 HB2 0.15 0.02 0.07 -0.04 1.64 1.84 1orqA1 LEU 47 HB3 0.07 -0.04 0.12 -0.04 1.64 1.74 1orqA1 LEU 47 HG 0.00 -0.03 -0.30 -0.04 1.64 1.27 1orqA1 LEU 47 HD13 -0.28 0.03 -0.08 -0.04 0.93 0.56 1orqA1 LEU 47 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.61 1orqA1 TRP 48 H 0.23 0.78 0.51 -0.55 7.97 8.94 1orqA1 TRP 48 HA -0.02 0.17 0.90 -0.75 4.62 4.92 1orqA1 TRP 48 HB2 0.09 -0.08 -0.14 -0.04 3.23 3.06 1orqA1 TRP 48 HB3 0.12 -0.00 -0.21 -0.04 3.23 3.09 1orqA1 TRP 48 HD1 -0.22 -0.01 -0.19 -0.04 7.22 6.75 1orqA1 TRP 48 HE1 -3.38 0.01 -0.09 -0.04 10.20 6.69 1orqA1 TRP 48 HE3 -0.03 0.05 -0.33 -0.04 7.59 7.24 1orqA1 TRP 48 HZ2 -0.32 0.01 -0.05 -0.04 7.44 7.04 1orqA1 TRP 48 HZ3 -0.04 -0.04 -0.11 -0.04 7.13 6.90 1orqA1 TRP 48 HH2 -0.05 0.01 -0.10 -0.04 7.19 7.01 1orqA1 ILE 49 H 0.27 0.34 0.23 -0.55 8.25 8.53 1orqA1 ILE 49 HA 0.12 0.23 0.69 -0.75 4.18 4.47 1orqA1 ILE 49 HB 0.36 -0.15 -0.08 -0.04 1.89 1.98 1orqA1 ILE 49 HG12 -0.03 0.07 -0.25 -0.04 1.49 1.24 1orqA1 ILE 49 HG13 0.01 0.03 -0.80 -0.04 1.21 0.41 1orqA1 ILE 49 HG23 0.14 0.02 -0.59 -0.04 0.93 0.46 1orqA1 ILE 49 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.50 1orqA1 TYR 50 H 0.21 0.72 0.13 -0.55 8.29 8.80 1orqA1 TYR 50 HA 0.53 0.11 1.04 -0.75 4.56 5.49 1orqA1 TYR 50 HB2 0.08 0.00 0.01 -0.04 3.06 3.11 1orqA1 TYR 50 HB3 -0.06 -0.07 -0.07 -0.04 2.98 2.75 1orqA1 TYR 50 HD2 -0.00 -0.06 -0.14 -0.04 7.15 6.90 1orqA1 TYR 50 HE2 -0.03 0.14 -0.35 -0.04 6.85 6.57 1orqA1 SER 51 H 0.16 0.15 0.04 -0.55 8.46 8.26 1orqA1 SER 51 HA -0.12 -0.04 0.39 -0.75 4.49 3.96 1orqA1 SER 51 HB2 -0.11 0.05 0.04 -0.04 3.95 3.88 1orqA1 SER 51 HB3 -0.02 -0.07 0.23 -0.04 3.93 4.02 1orqA1 THR 52 H -0.04 0.52 -0.02 -0.55 8.28 8.18 1orqA1 THR 52 HA 0.24 -0.05 0.16 -0.75 4.39 3.98 1orqA1 THR 52 HB 0.10 0.04 -0.13 -0.04 4.32 4.29 1orqA1 THR 52 HG23 0.29 0.03 -0.37 -0.04 1.22 1.14 1orqA1 SER 53 H -0.01 0.58 0.54 -0.55 8.46 9.03 1orqA1 SER 53 HA 0.01 0.19 1.15 -0.75 4.49 5.08 1orqA1 SER 53 HB2 -0.02 -0.08 0.26 -0.04 3.95 4.07 1orqA1 SER 53 HB3 0.01 0.07 0.13 -0.04 3.93 4.11 1orqA1 ASN 54 H -0.21 0.48 0.05 -0.55 8.53 8.30 1orqA1 ASN 54 HA -0.20 0.06 0.73 -0.75 4.76 4.59 1orqA1 ASN 54 HB2 -1.01 0.21 0.16 -0.04 2.88 2.20 1orqA1 ASN 54 HB3 -0.96 0.00 -0.03 -0.04 2.79 1.76 1orqA1 ASN 54 HD21 -0.13 -0.07 0.05 -0.04 7.03 6.85 1orqA1 ASN 54 HD22 -0.27 0.14 0.13 -0.04 7.74 7.70 1orqA1 LEU 55 H -0.10 0.15 0.22 -0.55 8.37 8.09 1orqA1 LEU 55 HA -0.09 0.04 0.52 -0.75 4.35 4.07 1orqA1 LEU 55 HB2 -0.08 0.03 0.11 -0.04 1.64 1.65 1orqA1 LEU 55 HB3 -0.20 0.07 0.04 -0.04 1.64 1.52 1orqA1 LEU 55 HG -0.06 -0.02 -0.02 -0.04 1.64 1.49 1orqA1 LEU 55 HD13 -0.05 -0.04 0.17 -0.04 0.93 0.96 1orqA1 LEU 55 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.72 1orqA1 ALA 56 H -0.06 0.44 0.04 -0.55 8.40 8.27 1orqA1 ALA 56 HA 0.14 0.00 0.29 -0.75 4.34 4.02 1orqA1 ALA 56 HB3 -0.03 -0.06 -0.17 -0.04 1.41 1.11 1orqA1 SER 57 H -0.08 0.03 0.07 -0.55 8.46 7.94 1orqA1 SER 57 HA -0.06 0.11 0.26 -0.75 4.49 4.05 1orqA1 SER 57 HB2 -0.05 0.02 0.16 -0.04 3.95 4.04 1orqA1 SER 57 HB3 -0.04 -0.01 0.20 -0.04 3.93 4.04 1orqA1 GLY 58 H -0.06 0.05 0.09 -0.55 8.43 7.97 1orqA1 GLY 58 HA2 -0.06 0.03 0.26 -0.51 4.01 3.72 1orqA1 GLY 58 HA3 -0.04 -0.04 0.30 -0.51 4.01 3.72 1orqA1 VAL 59 H -0.40 0.10 -1.02 -0.55 8.24 6.37 1orqA1 VAL 59 HA -0.88 -0.03 0.34 -0.75 4.13 2.81 1orqA1 VAL 59 HB -0.55 0.09 0.00 -0.04 2.12 1.61 1orqA1 VAL 59 HG13 -1.72 0.03 -0.02 -0.04 0.97 -0.78 1orqA1 VAL 59 HG23 -1.08 0.01 -0.17 -0.04 0.95 -0.33 1orqA1 PRO 60 HA 0.00 0.11 0.56 -0.51 4.44 4.60 1orqA1 PRO 60 HB2 0.12 -0.09 0.09 -0.04 2.28 2.37 1orqA1 PRO 60 HB3 0.11 0.08 0.14 -0.04 2.02 2.30 1orqA1 PRO 60 HG2 0.57 -0.10 0.05 -0.04 2.03 2.50 1orqA1 PRO 60 HG3 0.41 0.06 0.05 -0.04 2.03 2.50 1orqA1 PRO 60 HD2 -0.11 0.06 0.20 -0.04 3.68 3.78 1orqA1 PRO 60 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 1orqA1 ALA 61 H 0.02 0.13 0.17 -0.55 8.40 8.18 1orqA1 ALA 61 HA 0.02 0.24 0.49 -0.75 4.34 4.33 1orqA1 ALA 61 HB3 -0.00 0.00 0.15 -0.04 1.41 1.52 1orqA1 ARG 62 H 0.10 0.01 -0.56 -0.55 8.46 7.46 1orqA1 ARG 62 HA -0.04 0.05 0.49 -0.75 4.34 4.08 1orqA1 ARG 62 HB2 -0.06 0.04 -0.01 -0.04 1.90 1.82 1orqA1 ARG 62 HB3 -0.10 0.07 0.09 -0.04 1.80 1.82 1orqA1 ARG 62 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1orqA1 ARG 62 HG3 0.07 -0.12 -0.01 -0.04 1.67 1.57 1orqA1 ARG 62 HD2 0.07 0.03 -0.05 -0.04 3.22 3.23 1orqA1 ARG 62 HD3 0.01 0.03 -0.06 -0.04 3.22 3.17 1orqA1 PHE 63 H 0.23 0.29 -0.26 -0.55 8.34 8.05 1orqA1 PHE 63 HA -0.01 0.20 0.76 -0.75 4.62 4.81 1orqA1 PHE 63 HB2 -0.07 0.20 0.04 -0.04 3.15 3.28 1orqA1 PHE 63 HB3 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1orqA1 PHE 63 HD2 0.15 0.02 -0.07 -0.04 7.28 7.34 1orqA1 PHE 63 HE2 0.17 -0.02 -0.12 -0.04 7.38 7.37 1orqA1 PHE 63 HZ 0.30 0.03 -0.10 -0.04 7.32 7.51 1orqA1 SER 64 H 0.10 0.28 0.31 -0.55 8.46 8.62 1orqA1 SER 64 HA -0.00 0.09 0.51 -0.75 4.49 4.34 1orqA1 SER 64 HB2 -0.03 -0.06 0.13 -0.04 3.95 3.95 1orqA1 SER 64 HB3 -0.02 0.21 -0.08 -0.04 3.93 3.99 1orqA1 GLY 65 H -0.02 0.32 0.28 -0.55 8.43 8.46 1orqA1 GLY 65 HA2 -0.10 0.18 0.95 -0.51 4.01 4.53 1orqA1 GLY 65 HA3 -0.05 0.16 0.37 -0.51 4.01 3.98 1orqA1 SER 66 H 0.06 0.47 0.33 -0.55 8.46 8.77 1orqA1 SER 66 HA 0.07 0.11 0.54 -0.75 4.49 4.46 1orqA1 SER 66 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 1orqA1 SER 66 HB3 0.01 0.11 0.01 -0.04 3.93 4.02 1orqA1 GLY 67 H 0.00 0.19 0.23 -0.55 8.43 8.30 1orqA1 GLY 67 HA2 -0.11 0.04 0.39 -0.51 4.01 3.82 1orqA1 GLY 67 HA3 -0.14 0.16 1.16 -0.51 4.01 4.67 1orqA1 SER 68 H -0.67 0.76 0.39 -0.55 8.46 8.40 1orqA1 SER 68 HA -0.53 0.02 0.34 -0.75 4.49 3.57 1orqA1 SER 68 HB2 -0.08 -0.12 0.22 -0.04 3.95 3.93 1orqA1 SER 68 HB3 -0.10 0.30 0.29 -0.04 3.93 4.39 1orqA1 GLY 69 H -0.05 0.17 0.19 -0.55 8.43 8.19 1orqA1 GLY 69 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 1orqA1 GLY 69 HA3 -0.06 0.08 0.51 -0.51 4.01 4.02 1orqA1 THR 70 H -0.05 0.24 0.29 -0.55 8.28 8.22 1orqA1 THR 70 HA 0.11 0.16 0.84 -0.75 4.39 4.75 1orqA1 THR 70 HB 0.03 0.28 0.25 -0.04 4.32 4.84 1orqA1 THR 70 HG23 0.01 0.06 -0.37 -0.04 1.22 0.88 1orqA1 SER 71 H -0.17 0.34 -0.02 -0.55 8.46 8.06 1orqA1 SER 71 HA 0.12 0.19 0.72 -0.75 4.49 4.77 1orqA1 SER 71 HB2 0.00 0.06 -0.15 -0.04 3.95 3.82 1orqA1 SER 71 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.92 1orqA1 TYR 72 H 0.33 0.63 0.36 -0.55 8.29 9.07 1orqA1 TYR 72 HA 0.13 0.13 1.05 -0.75 4.56 5.12 1orqA1 TYR 72 HB2 0.27 -0.01 0.00 -0.04 3.06 3.28 1orqA1 TYR 72 HB3 0.37 0.07 0.03 -0.04 2.98 3.41 1orqA1 TYR 72 HD2 0.09 0.09 -0.29 -0.04 7.15 7.01 1orqA1 TYR 72 HE2 0.01 0.04 -0.30 -0.04 6.85 6.56 1orqA1 SER 73 H 0.28 0.69 0.34 -0.55 8.46 9.22 1orqA1 SER 73 HA 0.16 0.15 0.92 -0.75 4.49 4.96 1orqA1 SER 73 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 1orqA1 SER 73 HB3 0.07 0.02 -0.11 -0.04 3.93 3.86 1orqA1 LEU 74 H -0.37 0.18 0.07 -0.55 8.37 7.70 1orqA1 LEU 74 HA -0.48 0.24 0.94 -0.75 4.35 4.30 1orqA1 LEU 74 HB2 -2.55 -0.06 -0.03 -0.04 1.64 -1.05 1orqA1 LEU 74 HB3 -0.81 -0.04 0.06 -0.04 1.64 0.81 1orqA1 LEU 74 HG -0.43 0.16 0.03 -0.04 1.64 1.36 1orqA1 LEU 74 HD13 -0.51 -0.02 -0.16 -0.04 0.93 0.20 1orqA1 LEU 74 HD23 -0.14 0.01 -0.32 -0.04 0.89 0.39 1orqA1 THR 75 H -0.16 0.68 0.33 -0.55 8.28 8.58 1orqA1 THR 75 HA -0.17 0.25 1.25 -0.75 4.39 4.97 1orqA1 THR 75 HB -0.09 -0.02 -0.06 -0.04 4.32 4.11 1orqA1 THR 75 HG23 -0.10 0.02 -0.32 -0.04 1.22 0.79 1orqA1 ILE 76 H -0.20 0.62 0.24 -0.55 8.25 8.37 1orqA1 ILE 76 HA -0.45 0.28 0.85 -0.75 4.18 4.10 1orqA1 ILE 76 HB -0.26 -0.03 0.01 -0.04 1.89 1.58 1orqA1 ILE 76 HG12 -1.28 0.02 -0.21 -0.04 1.49 -0.03 1orqA1 ILE 76 HG13 -0.35 -0.04 -0.24 -0.04 1.21 0.54 1orqA1 ILE 76 HG23 -0.48 -0.11 -0.34 -0.04 0.93 -0.04 1orqA1 ILE 76 HD13 -0.21 -0.00 -0.15 -0.04 0.88 0.47 1orqA1 SER 77 H -0.17 1.01 0.33 -0.55 8.46 9.07 1orqA1 SER 77 HA -0.09 -0.06 0.36 -0.75 4.49 3.95 1orqA1 SER 77 HB2 -0.06 -0.08 0.13 -0.04 3.95 3.90 1orqA1 SER 77 HB3 -0.07 0.13 0.17 -0.04 3.93 4.11 1orqA1 SER 78 H -0.17 0.08 -0.60 -0.55 8.46 7.23 1orqA1 SER 78 HA -0.07 0.47 0.37 -0.75 4.49 4.50 1orqA1 SER 78 HB2 -0.05 0.17 -0.07 -0.04 3.95 3.96 1orqA1 SER 78 HB3 -0.06 -0.16 -0.13 -0.04 3.93 3.55 1orqA1 VAL 79 H -0.06 0.50 0.07 -0.55 8.24 8.20 1orqA1 VAL 79 HA -0.09 0.13 0.61 -0.75 4.13 4.03 1orqA1 VAL 79 HB -0.02 -0.00 -0.12 -0.04 2.12 1.94 1orqA1 VAL 79 HG13 -0.07 0.04 -0.21 -0.04 0.97 0.69 1orqA1 VAL 79 HG23 -0.02 -0.04 -0.32 -0.04 0.95 0.52 1orqA1 GLU 80 H 0.02 0.35 0.12 -0.55 8.60 8.55 1orqA1 GLU 80 HA 0.00 0.09 0.58 -0.75 4.29 4.21 1orqA1 GLU 80 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 1orqA1 GLU 80 HB3 0.02 0.13 -0.11 -0.04 1.99 1.99 1orqA1 GLU 80 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.30 1orqA1 GLU 80 HG3 0.10 -0.02 -0.13 -0.04 2.34 2.24 1orqA1 ALA 81 H 0.01 0.20 0.10 -0.55 8.40 8.16 1orqA1 ALA 81 HA -0.00 0.04 0.36 -0.75 4.34 3.99 1orqA1 ALA 81 HB3 -0.01 0.08 0.12 -0.04 1.41 1.55 1orqA1 GLU 82 H 0.04 0.08 -0.10 -0.55 8.60 8.08 1orqA1 GLU 82 HA 0.03 -0.01 0.32 -0.75 4.29 3.88 1orqA1 GLU 82 HB2 0.08 0.01 0.07 -0.04 2.09 2.22 1orqA1 GLU 82 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 1orqA1 GLU 82 HG2 0.11 -0.01 -0.27 -0.04 2.34 2.13 1orqA1 GLU 82 HG3 0.17 0.04 -0.18 -0.04 2.34 2.33 1orqA1 ASP 83 H 0.07 0.47 -0.99 -0.55 8.40 7.41 1orqA1 ASP 83 HA 0.19 0.07 0.52 -0.75 4.63 4.66 1orqA1 ASP 83 HB2 0.09 0.16 0.06 -0.04 2.71 2.97 1orqA1 ASP 83 HB3 0.18 -0.05 -0.01 -0.04 2.70 2.77 1orqA1 THR 84 H 0.03 0.56 0.04 -0.55 8.28 8.37 1orqA1 THR 84 HA 0.06 0.27 0.52 -0.75 4.39 4.48 1orqA1 THR 84 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 1orqA1 THR 84 HG23 0.00 -0.04 0.09 -0.04 1.22 1.23 1orqA1 ALA 85 H 0.07 0.38 0.40 -0.55 8.40 8.70 1orqA1 ALA 85 HA -0.05 -0.06 0.35 -0.75 4.34 3.83 1orqA1 ALA 85 HB3 -0.27 0.06 -0.21 -0.04 1.41 0.96 1orqA1 THR 86 H -0.18 0.39 0.13 -0.55 8.28 8.08 1orqA1 THR 86 HA 0.07 0.33 0.69 -0.75 4.39 4.72 1orqA1 THR 86 HB 0.21 0.02 0.07 -0.04 4.32 4.58 1orqA1 THR 86 HG23 -0.24 -0.01 -0.22 -0.04 1.22 0.72 1orqA1 TYR 87 H 0.30 0.33 0.15 -0.55 8.29 8.52 1orqA1 TYR 87 HA 0.29 0.38 1.19 -0.75 4.56 5.66 1orqA1 TYR 87 HB2 0.21 0.02 0.08 -0.04 3.06 3.33 1orqA1 TYR 87 HB3 0.40 -0.02 -0.05 -0.04 2.98 3.27 1orqA1 TYR 87 HD2 0.06 0.08 -0.16 -0.04 7.15 7.09 1orqA1 TYR 87 HE2 -0.30 0.06 -0.18 -0.04 6.85 6.39 1orqA1 TYR 88 H 0.64 0.56 0.36 -0.55 8.29 9.29 1orqA1 TYR 88 HA 0.23 0.07 1.02 -0.75 4.56 5.13 1orqA1 TYR 88 HB2 0.30 -0.05 0.07 -0.04 3.06 3.34 1orqA1 TYR 88 HB3 0.27 0.06 0.04 -0.04 2.98 3.32 1orqA1 TYR 88 HD2 0.09 0.08 -0.18 -0.04 7.15 7.10 1orqA1 TYR 88 HE2 -0.02 0.04 -0.14 -0.04 6.85 6.69 1orqA1 CYS 89 H -0.00 0.03 0.21 -0.55 8.50 8.19 1orqA1 CYS 89 HA -0.67 0.35 0.97 -0.75 4.58 4.49 1orqA1 CYS 89 HB2 -1.01 0.05 -0.00 -0.04 2.97 1.96 1orqA1 CYS 89 HB3 -2.41 0.01 -0.05 -0.04 2.97 0.48 1orqA1 GLN 90 H -0.35 0.52 0.43 -0.55 8.47 8.53 1orqA1 GLN 90 HA -0.30 0.40 1.03 -0.75 4.36 4.73 1orqA1 GLN 90 HB2 0.10 -0.02 -0.22 -0.04 2.15 1.98 1orqA1 GLN 90 HB3 0.20 -0.09 0.03 -0.04 2.02 2.12 1orqA1 GLN 90 HG2 -0.20 0.13 -0.08 -0.04 2.40 2.21 1orqA1 GLN 90 HG3 -0.97 -0.03 -0.06 -0.04 2.39 1.29 1orqA1 GLN 90 HE21 0.41 -0.02 -0.10 -0.04 6.97 7.22 1orqA1 GLN 90 HE22 0.02 -0.00 -0.11 -0.04 7.69 7.56 1orqA1 GLN 91 H -0.20 0.47 0.36 -0.55 8.47 8.56 1orqA1 GLN 91 HA -0.19 0.39 1.05 -0.75 4.36 4.86 1orqA1 GLN 91 HB2 -0.15 -0.07 -0.04 -0.04 2.15 1.85 1orqA1 GLN 91 HB3 -0.21 -0.03 -0.20 -0.04 2.02 1.53 1orqA1 GLN 91 HG2 -0.09 0.05 -0.16 -0.04 2.40 2.16 1orqA1 GLN 91 HG3 -0.11 0.05 0.01 -0.04 2.39 2.31 1orqA1 GLN 91 HE21 -0.18 -0.26 -0.11 -0.04 6.97 6.38 1orqA1 GLN 91 HE22 -0.14 0.02 -0.25 -0.04 7.69 7.28 1orqA1 TYR 92 H -0.05 0.21 0.08 -0.55 8.29 7.98 1orqA1 TYR 92 HA -0.23 0.16 0.71 -0.75 4.56 4.45 1orqA1 TYR 92 HB2 -0.55 0.01 -0.01 -0.04 3.06 2.47 1orqA1 TYR 92 HB3 0.11 -0.06 0.18 -0.04 2.98 3.18 1orqA1 TYR 92 HD2 -0.57 -0.09 -0.05 -0.04 7.15 6.41 1orqA1 TYR 92 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1orqA1 SER 93 H -0.47 0.22 -0.11 -0.55 8.46 7.56 1orqA1 SER 93 HA -0.51 0.12 0.88 -0.75 4.49 4.22 1orqA1 SER 93 HB2 -0.21 -0.21 0.21 -0.04 3.95 3.70 1orqA1 SER 93 HB3 -0.21 0.04 0.13 -0.04 3.93 3.85 1orqA1 GLY 94 H -0.22 0.03 0.12 -0.55 8.43 7.81 1orqA1 GLY 94 HA2 -0.16 0.07 0.35 -0.51 4.01 3.76 1orqA1 GLY 94 HA3 -0.10 0.00 0.39 -0.51 4.01 3.79 1orqA1 ASN 95 H 0.00 0.06 0.15 -0.55 8.53 8.20 1orqA1 ASN 95 HA 0.19 0.09 0.38 -0.75 4.76 4.66 1orqA1 ASN 95 HB2 0.08 -0.03 0.13 -0.04 2.88 3.02 1orqA1 ASN 95 HB3 0.07 -0.00 0.17 -0.04 2.79 2.98 1orqA1 ASN 95 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.95 1orqA1 ASN 95 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 1orqA1 PRO 96 HA 0.26 0.03 0.67 -0.51 4.44 4.89 1orqA1 PRO 96 HB2 0.11 0.16 0.01 -0.04 2.28 2.52 1orqA1 PRO 96 HB3 0.09 -0.02 0.08 -0.04 2.02 2.13 1orqA1 PRO 96 HG2 0.06 -0.04 0.05 -0.04 2.03 2.07 1orqA1 PRO 96 HG3 0.05 0.08 0.06 -0.04 2.03 2.19 1orqA1 PRO 96 HD2 0.03 -0.11 0.05 -0.04 3.68 3.62 1orqA1 PRO 96 HD3 0.07 0.10 0.13 -0.04 3.65 3.90 1orqA1 TRP 97 H 0.49 0.05 0.19 -0.55 7.97 8.15 1orqA1 TRP 97 HA 0.08 0.18 0.57 -0.75 4.62 4.70 1orqA1 TRP 97 HB2 0.06 -0.06 0.05 -0.04 3.23 3.24 1orqA1 TRP 97 HB3 -0.06 0.02 0.12 -0.04 3.23 3.27 1orqA1 TRP 97 HD1 0.22 0.04 0.00 -0.04 7.22 7.45 1orqA1 TRP 97 HE1 0.02 0.03 0.03 -0.04 10.20 10.25 1orqA1 TRP 97 HE3 0.02 -0.01 -0.04 -0.04 7.59 7.52 1orqA1 TRP 97 HZ2 -0.10 -0.01 -0.00 -0.04 7.44 7.28 1orqA1 TRP 97 HZ3 0.02 -0.02 -0.04 -0.04 7.13 7.04 1orqA1 TRP 97 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.06 1orqA1 THR 98 H -0.04 0.34 0.28 -0.55 8.28 8.32 1orqA1 THR 98 HA 0.15 0.11 0.74 -0.75 4.39 4.64 1orqA1 THR 98 HB -0.01 -0.04 -0.10 -0.04 4.32 4.13 1orqA1 THR 98 HG23 0.07 0.02 -0.11 -0.04 1.22 1.17 1orqA1 PHE 99 H 0.35 0.19 0.19 -0.55 8.34 8.51 1orqA1 PHE 99 HA 0.07 0.39 1.19 -0.75 4.62 5.51 1orqA1 PHE 99 HB2 0.11 0.01 0.07 -0.04 3.15 3.30 1orqA1 PHE 99 HB3 0.19 0.02 0.11 -0.04 3.06 3.33 1orqA1 PHE 99 HD2 0.05 0.00 -0.10 -0.04 7.28 7.19 1orqA1 PHE 99 HE2 -0.17 -0.01 -0.14 -0.04 7.38 7.02 1orqA1 PHE 99 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 1orqA1 GLY 100 H 0.19 0.27 0.28 -0.55 8.43 8.63 1orqA1 GLY 100 HA2 0.07 0.29 0.52 -0.51 4.01 4.38 1orqA1 GLY 100 HA3 0.05 -0.09 0.36 -0.51 4.01 3.82 1orqA1 GLY 101 H 0.03 0.08 0.24 -0.55 8.43 8.24 1orqA1 GLY 101 HA2 0.05 0.11 0.58 -0.51 4.01 4.24 1orqA1 GLY 101 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 1orqA1 GLY 102 H -0.11 -0.19 -0.48 -0.55 8.43 7.10 1orqA1 GLY 102 HA2 -0.51 0.33 0.32 -0.51 4.01 3.65 1orqA1 GLY 102 HA3 -0.95 0.04 0.36 -0.51 4.01 2.96 1orqA1 THR 103 H -0.04 -0.02 0.13 -0.55 8.28 7.80 1orqA1 THR 103 HA 0.02 0.34 0.85 -0.75 4.39 4.85 1orqA1 THR 103 HB 0.18 -0.17 0.13 -0.04 4.32 4.42 1orqA1 THR 103 HG23 0.07 0.04 -0.26 -0.04 1.22 1.03 1orqA1 LYS 104 H 0.02 0.32 0.19 -0.55 8.42 8.39 1orqA1 LYS 104 HA 0.06 0.15 0.59 -0.75 4.32 4.37 1orqA1 LYS 104 HB2 0.04 0.06 0.24 -0.04 1.87 2.17 1orqA1 LYS 104 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 1orqA1 LYS 104 HG2 0.02 -0.01 0.06 -0.04 1.46 1.50 1orqA1 LYS 104 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1orqA1 LYS 104 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1orqA1 LYS 104 HD3 0.04 0.06 -0.04 -0.04 1.68 1.70 1orqA1 LYS 104 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1orqA1 LYS 104 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 1orqA1 LEU 105 H 0.09 0.25 0.24 -0.55 8.37 8.41 1orqA1 LEU 105 HA 0.08 0.32 0.82 -0.75 4.35 4.81 1orqA1 LEU 105 HB2 0.15 0.13 -0.24 -0.04 1.64 1.63 1orqA1 LEU 105 HB3 0.20 -0.05 0.13 -0.04 1.64 1.88 1orqA1 LEU 105 HG 0.05 0.05 -0.11 -0.04 1.64 1.58 1orqA1 LEU 105 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1orqA1 LEU 105 HD23 0.08 0.00 -0.48 -0.04 0.89 0.45 1orqA1 GLU 106 H 0.08 0.47 0.29 -0.55 8.60 8.90 1orqA1 GLU 106 HA 0.08 0.08 0.92 -0.75 4.29 4.61 1orqA1 GLU 106 HB2 0.14 -0.01 0.11 -0.04 2.09 2.28 1orqA1 GLU 106 HB3 0.21 0.06 0.07 -0.04 1.99 2.29 1orqA1 GLU 106 HG2 0.11 0.01 -0.05 -0.04 2.34 2.37 1orqA1 GLU 106 HG3 0.10 -0.06 -0.07 -0.04 2.34 2.27 1orqA1 ILE 107 H 0.05 0.08 0.11 -0.55 8.25 7.94 1orqA1 ILE 107 HA 0.03 0.26 0.48 -0.75 4.18 4.20 1orqA1 ILE 107 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1orqA1 ILE 107 HG12 0.00 -0.11 -0.38 -0.04 1.49 0.96 1orqA1 ILE 107 HG13 0.01 0.00 -0.34 -0.04 1.21 0.84 1orqA1 ILE 107 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 1orqA1 ILE 107 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 1orqA1 LYS 108 H 0.01 0.33 0.33 -0.55 8.42 8.53 1orqA1 LYS 108 HA 0.08 0.05 0.78 -0.75 4.32 4.47 1orqA1 LYS 108 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1orqA1 LYS 108 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1orqA1 LYS 108 HG2 0.15 -0.09 0.00 -0.04 1.46 1.49 1orqA1 LYS 108 HG3 0.07 0.25 -0.12 -0.04 1.46 1.62 1orqA1 LYS 108 HD2 0.06 0.00 0.03 -0.04 1.69 1.74 1orqA1 LYS 108 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 1orqA1 LYS 108 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 1orqA1 LYS 108 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1orqA1 ARG 109 H -0.92 0.11 0.16 -0.55 8.46 7.26 1orqA1 ARG 109 HA -0.23 0.19 0.92 -0.75 4.34 4.46 1orqA1 ARG 109 HB2 -0.51 0.15 -0.08 -0.04 1.90 1.42 1orqA1 ARG 109 HB3 -1.28 -0.07 -0.07 -0.04 1.80 0.34 1orqA1 ARG 109 HG2 -0.15 -0.46 0.15 -0.04 1.67 1.17 1orqA1 ARG 109 HG3 -0.15 0.14 0.02 -0.04 1.67 1.64 1orqA1 ARG 109 HD2 -0.04 0.00 -0.23 -0.04 3.22 2.91 1orqA1 ARG 109 HD3 -0.05 -0.05 -0.24 -0.04 3.22 2.84 1orqA1 ALA 110 H -0.10 0.16 0.09 -0.55 8.40 8.00 1orqA1 ALA 110 HA 0.02 0.04 0.57 -0.75 4.34 4.21 1orqA1 ALA 110 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1orqA1 ASP 111 H 0.14 0.10 0.16 -0.55 8.40 8.26 1orqA1 ASP 111 HA 0.38 0.04 0.22 -0.75 4.63 4.51 1orqA1 ASP 111 HB2 0.12 -0.05 0.14 -0.04 2.71 2.88 1orqA1 ASP 111 HB3 0.17 0.01 -0.02 -0.04 2.70 2.83 1orqA1 ALA 112 H 0.30 0.35 0.28 -0.55 8.40 8.78 1orqA1 ALA 112 HA 0.11 0.03 0.80 -0.75 4.34 4.52 1orqA1 ALA 112 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 1orqA1 ALA 113 H 0.05 0.08 0.14 -0.55 8.40 8.12 1orqA1 ALA 113 HA -0.32 0.01 0.43 -0.75 4.34 3.71 1orqA1 ALA 113 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1orqA1 PRO 114 HA 0.19 0.41 0.42 -0.51 4.44 4.95 1orqA1 PRO 114 HB2 0.03 -0.11 -0.09 -0.04 2.28 2.07 1orqA1 PRO 114 HB3 -0.18 0.05 -0.07 -0.04 2.02 1.78 1orqA1 PRO 114 HG2 -0.10 -0.04 -0.03 -0.04 2.03 1.81 1orqA1 PRO 114 HG3 -0.26 0.05 -0.04 -0.04 2.03 1.74 1orqA1 PRO 114 HD2 -0.23 0.04 0.19 -0.04 3.68 3.64 1orqA1 PRO 114 HD3 -0.69 0.12 0.11 -0.04 3.65 3.15 1orqA1 THR 115 H 0.13 0.28 0.04 -0.55 8.28 8.18 1orqA1 THR 115 HA 0.04 0.16 0.82 -0.75 4.39 4.65 1orqA1 THR 115 HB 0.08 -0.12 0.15 -0.04 4.32 4.39 1orqA1 THR 115 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.17 1orqA1 VAL 116 H 0.02 0.16 -0.05 -0.55 8.24 7.82 1orqA1 VAL 116 HA 0.08 0.32 0.74 -0.75 4.13 4.51 1orqA1 VAL 116 HB -0.01 -0.04 -0.01 -0.04 2.12 2.01 1orqA1 VAL 116 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 1orqA1 VAL 116 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 1orqA1 SER 117 H 0.14 0.67 0.37 -0.55 8.46 9.09 1orqA1 SER 117 HA 0.00 0.10 0.77 -0.75 4.49 4.61 1orqA1 SER 117 HB2 0.55 -0.10 0.04 -0.04 3.95 4.40 1orqA1 SER 117 HB3 0.13 0.02 0.06 -0.04 3.93 4.09 1orqA1 ILE 118 H -0.17 0.21 0.17 -0.55 8.25 7.91 1orqA1 ILE 118 HA 0.14 0.24 1.28 -0.75 4.18 5.08 1orqA1 ILE 118 HB 0.04 -0.07 -0.16 -0.04 1.89 1.66 1orqA1 ILE 118 HG12 0.31 0.07 -0.28 -0.04 1.49 1.56 1orqA1 ILE 118 HG13 0.26 0.02 -0.11 -0.04 1.21 1.33 1orqA1 ILE 118 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1orqA1 ILE 118 HD13 0.37 -0.03 -0.21 -0.04 0.88 0.97 1orqA1 PHE 119 H 0.29 0.97 0.37 -0.55 8.34 9.42 1orqA1 PHE 119 HA -0.16 0.19 1.04 -0.75 4.62 4.94 1orqA1 PHE 119 HB2 -0.14 -0.10 0.16 -0.04 3.15 3.04 1orqA1 PHE 119 HB3 -0.11 0.06 0.06 -0.04 3.06 3.04 1orqA1 PHE 119 HD2 -0.10 0.10 -0.09 -0.04 7.28 7.15 1orqA1 PHE 119 HE2 0.12 -0.02 -0.14 -0.04 7.38 7.29 1orqA1 PHE 119 HZ 0.17 -0.01 -0.08 -0.04 7.32 7.36 1orqA1 PRO 120 HA -0.09 0.05 0.45 -0.51 4.44 4.35 1orqA1 PRO 120 HB2 -0.25 0.11 0.04 -0.04 2.28 2.14 1orqA1 PRO 120 HB3 -0.38 0.01 0.08 -0.04 2.02 1.69 1orqA1 PRO 120 HG2 -0.67 0.03 0.03 -0.04 2.03 1.38 1orqA1 PRO 120 HG3 -2.23 0.01 -0.06 -0.04 2.03 -0.30 1orqA1 PRO 120 HD2 -0.24 0.09 0.19 -0.04 3.68 3.68 1orqA1 PRO 120 HD3 -0.44 0.21 0.21 -0.04 3.65 3.59 1orqA1 PRO 121 HA -0.16 0.21 0.56 -0.51 4.44 4.54 1orqA1 PRO 121 HB2 -0.28 -0.02 0.06 -0.04 2.28 2.01 1orqA1 PRO 121 HB3 -0.40 -0.08 0.01 -0.04 2.02 1.51 1orqA1 PRO 121 HG2 -0.33 0.01 -0.05 -0.04 2.03 1.62 1orqA1 PRO 121 HG3 -1.43 0.05 -0.03 -0.04 2.03 0.58 1orqA1 PRO 121 HD2 -0.07 0.09 0.14 -0.04 3.68 3.80 1orqA1 PRO 121 HD3 -0.41 0.12 -0.00 -0.04 3.65 3.32 1orqA1 SER 122 H -0.10 0.07 0.20 -0.55 8.46 8.08 1orqA1 SER 122 HA -0.05 0.28 0.88 -0.75 4.49 4.85 1orqA1 SER 122 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.98 1orqA1 SER 122 HB3 -0.04 0.16 0.09 -0.04 3.93 4.10 1orqA1 SER 123 H -0.03 0.26 0.15 -0.55 8.46 8.30 1orqA1 SER 123 HA -0.02 0.09 0.30 -0.75 4.49 4.10 1orqA1 SER 123 HB2 -0.00 0.05 0.04 -0.04 3.95 3.99 1orqA1 SER 123 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 1orqA1 GLU 124 H -0.02 0.00 -0.48 -0.55 8.60 7.55 1orqA1 GLU 124 HA -0.02 0.10 0.38 -0.75 4.29 4.00 1orqA1 GLU 124 HB2 -0.02 -0.09 0.08 -0.04 2.09 2.02 1orqA1 GLU 124 HB3 -0.02 0.06 -0.05 -0.04 1.99 1.93 1orqA1 GLU 124 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 1orqA1 GLU 124 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1orqA1 GLN 125 H -0.04 0.04 -0.02 -0.55 8.47 7.90 1orqA1 GLN 125 HA -0.04 0.05 0.35 -0.75 4.36 3.97 1orqA1 GLN 125 HB2 -0.06 -0.01 0.09 -0.04 2.15 2.13 1orqA1 GLN 125 HB3 -0.08 -0.07 0.20 -0.04 2.02 2.03 1orqA1 GLN 125 HG2 -0.08 0.31 -0.59 -0.04 2.40 2.00 1orqA1 GLN 125 HG3 -0.06 0.01 -0.19 -0.04 2.39 2.11 1orqA1 GLN 125 HE21 -0.08 0.02 -0.12 -0.04 6.97 6.74 1orqA1 GLN 125 HE22 -0.06 0.06 -0.19 -0.04 7.69 7.45 1orqA1 LEU 126 H -0.07 0.40 -0.07 -0.55 8.37 8.09 1orqA1 LEU 126 HA -0.06 0.23 0.50 -0.75 4.35 4.27 1orqA1 LEU 126 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 1orqA1 LEU 126 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.57 1orqA1 LEU 126 HG -0.14 -0.08 -0.08 -0.04 1.64 1.30 1orqA1 LEU 126 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 1orqA1 LEU 126 HD23 -0.17 0.11 0.05 -0.04 0.89 0.84 1orqA1 THR 127 H -0.02 0.40 -0.36 -0.55 8.28 7.75 1orqA1 THR 127 HA -0.00 -0.01 0.41 -0.75 4.39 4.03 1orqA1 THR 127 HB -0.01 0.27 0.22 -0.04 4.32 4.76 1orqA1 THR 127 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.06 1orqA1 SER 128 H -0.02 0.35 -0.05 -0.55 8.46 8.20 1orqA1 SER 128 HA -0.01 -0.01 0.41 -0.75 4.49 4.12 1orqA1 SER 128 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1orqA1 SER 128 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 1orqA1 GLY 129 H -0.02 0.38 -0.88 -0.55 8.43 7.37 1orqA1 GLY 129 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 1orqA1 GLY 129 HA3 -0.01 0.04 0.63 -0.51 4.01 4.17 1orqA1 GLY 130 H -0.04 0.43 0.16 -0.55 8.43 8.44 1orqA1 GLY 130 HA2 -0.03 -0.09 0.45 -0.51 4.01 3.82 1orqA1 GLY 130 HA3 -0.04 0.08 0.21 -0.51 4.01 3.75 1orqA1 ALA 131 H -0.08 0.60 0.02 -0.55 8.40 8.39 1orqA1 ALA 131 HA -0.22 -0.00 0.58 -0.75 4.34 3.93 1orqA1 ALA 131 HB3 -0.39 0.04 -0.19 -0.04 1.41 0.82 1orqA1 SER 132 H -0.17 0.10 0.09 -0.55 8.46 7.93 1orqA1 SER 132 HA -0.17 0.35 1.12 -0.75 4.49 5.03 1orqA1 SER 132 HB2 -0.12 -0.03 -0.11 -0.04 3.95 3.66 1orqA1 SER 132 HB3 -0.12 0.06 -0.13 -0.04 3.93 3.70 1orqA1 VAL 133 H -0.25 0.85 0.31 -0.55 8.24 8.59 1orqA1 VAL 133 HA -0.05 0.24 0.83 -0.75 4.13 4.40 1orqA1 VAL 133 HB -0.35 -0.08 0.20 -0.04 2.12 1.85 1orqA1 VAL 133 HG13 0.46 0.00 -0.23 -0.04 0.97 1.17 1orqA1 VAL 133 HG23 -0.18 -0.01 -0.12 -0.04 0.95 0.60 1orqA1 VAL 134 H -0.00 0.34 0.13 -0.55 8.24 8.16 1orqA1 VAL 134 HA 0.01 0.14 0.82 -0.75 4.13 4.35 1orqA1 VAL 134 HB -0.25 0.03 0.10 -0.04 2.12 1.96 1orqA1 VAL 134 HG13 -0.95 -0.02 -0.28 -0.04 0.97 -0.33 1orqA1 VAL 134 HG23 -0.16 -0.01 -0.13 -0.04 0.95 0.62 1orqA1 CYS 135 H 0.11 0.48 0.30 -0.55 8.50 8.84 1orqA1 CYS 135 HA 0.11 0.23 1.10 -0.75 4.58 5.27 1orqA1 CYS 135 HB2 0.13 -0.02 -0.10 -0.04 2.97 2.94 1orqA1 CYS 135 HB3 0.16 0.04 0.18 -0.04 2.97 3.30 1orqA1 PHE 136 H 0.13 0.52 0.32 -0.55 8.34 8.75 1orqA1 PHE 136 HA 0.04 0.15 0.92 -0.75 4.62 4.98 1orqA1 PHE 136 HB2 0.17 0.01 0.14 -0.04 3.15 3.42 1orqA1 PHE 136 HB3 0.07 -0.02 -0.03 -0.04 3.06 3.04 1orqA1 PHE 136 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.22 1orqA1 PHE 136 HE2 -0.34 -0.00 -0.09 -0.04 7.38 6.91 1orqA1 PHE 136 HZ -0.20 0.00 -0.08 -0.04 7.32 7.00 1orqA1 LEU 137 H 0.22 0.91 0.33 -0.55 8.37 9.29 1orqA1 LEU 137 HA 0.14 0.08 0.63 -0.75 4.35 4.45 1orqA1 LEU 137 HB2 0.15 0.03 0.13 -0.04 1.64 1.92 1orqA1 LEU 137 HB3 0.14 0.02 -0.04 -0.04 1.64 1.71 1orqA1 LEU 137 HG -0.03 -0.02 -0.13 -0.04 1.64 1.43 1orqA1 LEU 137 HD13 -0.04 -0.03 -0.48 -0.04 0.93 0.35 1orqA1 LEU 137 HD23 -0.13 -0.00 -0.17 -0.04 0.89 0.55 1orqA1 ASN 138 H 0.16 0.42 -0.01 -0.55 8.53 8.56 1orqA1 ASN 138 HA 0.09 0.05 0.91 -0.75 4.76 5.05 1orqA1 ASN 138 HB2 0.08 0.15 0.09 -0.04 2.88 3.16 1orqA1 ASN 138 HB3 0.03 -0.02 0.07 -0.04 2.79 2.82 1orqA1 ASN 138 HD21 -0.08 -0.03 -0.05 -0.04 7.03 6.83 1orqA1 ASN 138 HD22 0.06 0.08 -0.03 -0.04 7.74 7.81 1orqA1 ASN 139 H -0.02 0.00 0.12 -0.55 8.53 8.09 1orqA1 ASN 139 HA -0.06 0.01 0.35 -0.75 4.76 4.31 1orqA1 ASN 139 HB2 0.04 0.09 0.06 -0.04 2.88 3.03 1orqA1 ASN 139 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1orqA1 ASN 139 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 1orqA1 ASN 139 HD22 0.03 0.07 -0.10 -0.04 7.74 7.70 1orqA1 PHE 140 H -0.35 0.60 0.17 -0.55 8.34 8.21 1orqA1 PHE 140 HA 0.08 0.38 0.76 -0.75 4.62 5.08 1orqA1 PHE 140 HB2 -0.11 0.03 -0.10 -0.04 3.15 2.92 1orqA1 PHE 140 HB3 -0.01 -0.01 -0.30 -0.04 3.06 2.70 1orqA1 PHE 140 HD2 0.10 0.01 -0.61 -0.04 7.28 6.75 1orqA1 PHE 140 HE2 0.11 0.08 -0.24 -0.04 7.38 7.30 1orqA1 PHE 140 HZ 0.43 0.01 -0.20 -0.04 7.32 7.52 1orqA1 TYR 141 H 0.42 0.80 0.27 -0.55 8.29 9.22 1orqA1 TYR 141 HA 0.40 -0.04 0.52 -0.75 4.56 4.69 1orqA1 TYR 141 HB2 0.18 0.04 -0.23 -0.04 3.06 3.01 1orqA1 TYR 141 HB3 0.18 -0.01 -0.08 -0.04 2.98 3.03 1orqA1 TYR 141 HD2 0.25 0.01 -0.13 -0.04 7.15 7.24 1orqA1 TYR 141 HE2 0.22 0.07 0.06 -0.04 6.85 7.16 1orqA1 PRO 142 HA -1.26 0.09 0.36 -0.51 4.44 3.12 1orqA1 PRO 142 HB2 -0.41 -0.07 0.08 -0.04 2.28 1.83 1orqA1 PRO 142 HB3 -0.73 0.07 0.11 -0.04 2.02 1.43 1orqA1 PRO 142 HG2 -0.17 0.09 0.01 -0.04 2.03 1.92 1orqA1 PRO 142 HG3 -0.14 0.04 0.08 -0.04 2.03 1.96 1orqA1 PRO 142 HD2 0.05 0.08 0.49 -0.04 3.68 4.26 1orqA1 PRO 142 HD3 0.07 0.08 0.02 -0.04 3.65 3.78 1orqA1 LYS 143 H -0.69 0.12 0.08 -0.55 8.42 7.38 1orqA1 LYS 143 HA -0.29 0.07 0.23 -0.75 4.32 3.58 1orqA1 LYS 143 HB2 -1.42 0.01 0.11 -0.04 1.87 0.53 1orqA1 LYS 143 HB3 -0.48 -0.05 0.08 -0.04 1.79 1.29 1orqA1 LYS 143 HG2 -0.49 0.01 -0.19 -0.04 1.46 0.74 1orqA1 LYS 143 HG3 -0.49 0.04 0.01 -0.04 1.46 0.97 1orqA1 LYS 143 HD2 -0.27 -0.02 -0.01 -0.04 1.69 1.35 1orqA1 LYS 143 HD3 -0.34 -0.02 -0.04 -0.04 1.68 1.24 1orqA1 LYS 143 HE2 -0.65 -0.01 -0.05 -0.04 2.99 2.24 1orqA1 LYS 143 HE3 -0.07 0.07 -0.05 -0.04 2.99 2.89 1orqA1 ASP 144 H -0.21 -0.01 -0.16 -0.55 8.40 7.47 1orqA1 ASP 144 HA -0.13 0.02 0.39 -0.75 4.63 4.15 1orqA1 ASP 144 HB2 -0.14 -0.04 0.08 -0.04 2.71 2.58 1orqA1 ASP 144 HB3 -0.10 0.03 -0.03 -0.04 2.70 2.56 1orqA1 ILE 145 H 0.12 0.27 0.34 -0.55 8.25 8.42 1orqA1 ILE 145 HA 0.00 0.09 0.69 -0.75 4.18 4.21 1orqA1 ILE 145 HB -0.23 0.14 -0.26 -0.04 1.89 1.50 1orqA1 ILE 145 HG12 -0.10 -0.03 0.01 -0.04 1.49 1.33 1orqA1 ILE 145 HG13 -0.02 0.01 0.11 -0.04 1.21 1.28 1orqA1 ILE 145 HG23 0.20 -0.02 -0.23 -0.04 0.93 0.84 1orqA1 ILE 145 HD13 -0.78 -0.02 -0.15 -0.04 0.88 -0.11 1orqA1 ASN 146 H 0.00 0.60 0.22 -0.55 8.53 8.81 1orqA1 ASN 146 HA 0.13 0.10 0.86 -0.75 4.76 5.10 1orqA1 ASN 146 HB2 0.03 -0.04 -0.28 -0.04 2.88 2.54 1orqA1 ASN 146 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.71 1orqA1 ASN 146 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.02 1orqA1 ASN 146 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.62 1orqA1 VAL 147 H 0.04 0.16 0.16 -0.55 8.24 8.05 1orqA1 VAL 147 HA -0.12 0.33 0.98 -0.75 4.13 4.56 1orqA1 VAL 147 HB -0.29 -0.03 -0.15 -0.04 2.12 1.62 1orqA1 VAL 147 HG13 -0.17 0.01 -0.20 -0.04 0.97 0.56 1orqA1 VAL 147 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1orqA1 LYS 148 H -0.20 0.41 0.23 -0.55 8.42 8.31 1orqA1 LYS 148 HA 0.02 0.13 0.83 -0.75 4.32 4.55 1orqA1 LYS 148 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.71 1orqA1 LYS 148 HB3 -0.06 -0.01 0.13 -0.04 1.79 1.81 1orqA1 LYS 148 HG2 0.04 0.03 0.02 -0.04 1.46 1.50 1orqA1 LYS 148 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 1orqA1 LYS 148 HD2 -0.01 -0.03 -0.38 -0.04 1.69 1.23 1orqA1 LYS 148 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 1orqA1 LYS 148 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1orqA1 LYS 148 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1orqA1 TRP 149 H 0.24 0.24 0.16 -0.55 7.97 8.07 1orqA1 TRP 149 HA 0.01 0.16 0.86 -0.75 4.62 4.90 1orqA1 TRP 149 HB2 0.01 0.17 0.17 -0.04 3.23 3.53 1orqA1 TRP 149 HB3 0.01 -0.01 -0.05 -0.04 3.23 3.14 1orqA1 TRP 149 HD1 0.01 0.05 -0.10 -0.04 7.22 7.13 1orqA1 TRP 149 HE1 -0.01 -0.04 -0.23 -0.04 10.20 9.87 1orqA1 TRP 149 HE3 0.08 0.01 -0.15 -0.04 7.59 7.50 1orqA1 TRP 149 HZ2 -0.02 0.19 0.05 -0.04 7.44 7.62 1orqA1 TRP 149 HZ3 0.15 -0.03 -0.26 -0.04 7.13 6.95 1orqA1 TRP 149 HH2 0.06 0.01 -0.29 -0.04 7.19 6.93 1orqA1 LYS 150 H 0.19 0.76 0.32 -0.55 8.42 9.14 1orqA1 LYS 150 HA 0.04 0.31 0.83 -0.75 4.32 4.74 1orqA1 LYS 150 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 1orqA1 LYS 150 HB3 -0.02 -0.14 -0.31 -0.04 1.79 1.28 1orqA1 LYS 150 HG2 0.00 0.01 -0.44 -0.04 1.46 1.00 1orqA1 LYS 150 HG3 -0.00 -0.01 -0.48 -0.04 1.46 0.93 1orqA1 LYS 150 HD2 -0.02 0.10 -0.26 -0.04 1.69 1.47 1orqA1 LYS 150 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.46 1orqA1 LYS 150 HE2 -0.03 0.01 -0.16 -0.04 2.99 2.76 1orqA1 LYS 150 HE3 -0.03 -0.06 -0.15 -0.04 2.99 2.71 1orqA1 ILE 151 H -0.08 0.59 0.14 -0.55 8.25 8.36 1orqA1 ILE 151 HA -0.37 0.21 0.97 -0.75 4.18 4.23 1orqA1 ILE 151 HB -0.38 0.04 0.12 -0.04 1.89 1.63 1orqA1 ILE 151 HG12 -0.24 -0.00 -0.05 -0.04 1.49 1.16 1orqA1 ILE 151 HG13 -0.06 -0.04 -0.11 -0.04 1.21 0.96 1orqA1 ILE 151 HG23 -0.95 0.00 -0.05 -0.04 0.93 -0.11 1orqA1 ILE 151 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.68 1orqA1 ASP 152 H -0.29 0.77 0.36 -0.55 8.40 8.69 1orqA1 ASP 152 HA -0.13 -0.04 0.41 -0.75 4.63 4.12 1orqA1 ASP 152 HB2 -0.18 0.13 -0.21 -0.04 2.71 2.41 1orqA1 ASP 152 HB3 -0.08 0.05 0.29 -0.04 2.70 2.92 1orqA1 GLY 153 H -0.09 0.13 -0.45 -0.55 8.43 7.47 1orqA1 GLY 153 HA2 -0.05 -0.01 0.18 -0.51 4.01 3.63 1orqA1 GLY 153 HA3 -0.05 0.09 0.38 -0.51 4.01 3.93 1orqA1 SER 154 H -0.09 0.57 -0.67 -0.55 8.46 7.72 1orqA1 SER 154 HA -0.03 0.10 0.84 -0.75 4.49 4.64 1orqA1 SER 154 HB2 -0.09 0.04 0.08 -0.04 3.95 3.94 1orqA1 SER 154 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1orqA1 GLU 155 H -0.01 0.10 0.16 -0.55 8.60 8.30 1orqA1 GLU 155 HA 0.03 0.31 0.58 -0.75 4.29 4.45 1orqA1 GLU 155 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1orqA1 GLU 155 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1orqA1 GLU 155 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.16 1orqA1 GLU 155 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1orqA1 ARG 156 H 0.11 0.62 0.31 -0.55 8.46 8.94 1orqA1 ARG 156 HA 0.02 0.12 0.99 -0.75 4.34 4.71 1orqA1 ARG 156 HB2 -0.02 0.06 -0.08 -0.04 1.90 1.82 1orqA1 ARG 156 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.78 1orqA1 ARG 156 HG2 -0.01 0.04 -0.51 -0.04 1.67 1.15 1orqA1 ARG 156 HG3 -0.01 -0.17 0.05 -0.04 1.67 1.51 1orqA1 ARG 156 HD2 -0.06 -0.06 -0.12 -0.04 3.22 2.94 1orqA1 ARG 156 HD3 -0.05 0.26 -0.07 -0.04 3.22 3.32 1orqA1 GLN 157 H 0.03 -0.04 0.19 -0.55 8.47 8.10 1orqA1 GLN 157 HA 0.08 0.20 0.80 -0.75 4.36 4.69 1orqA1 GLN 157 HB2 0.03 -0.02 0.02 -0.04 2.15 2.14 1orqA1 GLN 157 HB3 0.05 0.03 0.05 -0.04 2.02 2.10 1orqA1 GLN 157 HG2 0.04 -0.05 -0.21 -0.04 2.40 2.13 1orqA1 GLN 157 HG3 0.03 0.02 -0.04 -0.04 2.39 2.36 1orqA1 GLN 157 HE21 0.05 0.03 -0.04 -0.04 6.97 6.96 1orqA1 GLN 157 HE22 0.04 -0.02 -0.16 -0.04 7.69 7.50 1orqA1 ASN 158 H 0.01 -0.13 0.15 -0.55 8.53 8.01 1orqA1 ASN 158 HA 0.01 0.01 0.42 -0.75 4.76 4.44 1orqA1 ASN 158 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 1orqA1 ASN 158 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 1orqA1 ASN 158 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1orqA1 ASN 158 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1orqA1 GLY 159 H -0.00 0.08 0.25 -0.55 8.43 8.22 1orqA1 GLY 159 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1orqA1 GLY 159 HA3 -0.04 0.10 0.48 -0.51 4.01 4.04 1orqA1 VAL 160 H -0.00 0.21 0.12 -0.55 8.24 8.02 1orqA1 VAL 160 HA -0.10 0.25 0.89 -0.75 4.13 4.41 1orqA1 VAL 160 HB 0.08 0.03 0.05 -0.04 2.12 2.23 1orqA1 VAL 160 HG13 0.21 -0.02 -0.30 -0.04 0.97 0.81 1orqA1 VAL 160 HG23 -0.08 0.01 -0.40 -0.04 0.95 0.44 1orqA1 LEU 161 H -0.02 0.40 0.16 -0.55 8.37 8.37 1orqA1 LEU 161 HA 0.04 0.14 0.88 -0.75 4.35 4.66 1orqA1 LEU 161 HB2 -0.01 0.01 -0.00 -0.04 1.64 1.59 1orqA1 LEU 161 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.69 1orqA1 LEU 161 HG 0.03 0.03 0.01 -0.04 1.64 1.66 1orqA1 LEU 161 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1orqA1 LEU 161 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 1orqA1 ASN 162 H 0.06 0.20 0.21 -0.55 8.53 8.45 1orqA1 ASN 162 HA -0.10 0.31 1.27 -0.75 4.76 5.48 1orqA1 ASN 162 HB2 0.06 -0.01 0.10 -0.04 2.88 2.98 1orqA1 ASN 162 HB3 -0.64 0.04 0.02 -0.04 2.79 2.17 1orqA1 ASN 162 HD21 0.12 0.02 -0.06 -0.04 7.03 7.07 1orqA1 ASN 162 HD22 0.19 0.02 -0.01 -0.04 7.74 7.90 1orqA1 SER 163 H -0.30 0.68 0.40 -0.55 8.46 8.69 1orqA1 SER 163 HA 0.13 0.13 0.88 -0.75 4.49 4.88 1orqA1 SER 163 HB2 0.03 0.03 -0.19 -0.04 3.95 3.78 1orqA1 SER 163 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 1orqA1 TRP 164 H 0.42 0.20 0.17 -0.55 7.97 8.22 1orqA1 TRP 164 HA 0.11 0.25 1.22 -0.75 4.62 5.45 1orqA1 TRP 164 HB2 0.08 -0.07 0.10 -0.04 3.23 3.30 1orqA1 TRP 164 HB3 0.11 0.15 -0.03 -0.04 3.23 3.42 1orqA1 TRP 164 HD1 0.20 0.08 0.05 -0.04 7.22 7.52 1orqA1 TRP 164 HE1 0.24 0.09 -0.04 -0.04 10.20 10.45 1orqA1 TRP 164 HE3 0.07 -0.04 -0.10 -0.04 7.59 7.48 1orqA1 TRP 164 HZ2 0.05 0.11 -0.01 -0.04 7.44 7.55 1orqA1 TRP 164 HZ3 0.06 0.01 -0.08 -0.04 7.13 7.08 1orqA1 TRP 164 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 1orqA1 THR 165 H 0.21 0.33 0.22 -0.55 8.28 8.49 1orqA1 THR 165 HA 0.10 0.06 0.57 -0.75 4.39 4.37 1orqA1 THR 165 HB 0.02 0.10 0.05 -0.04 4.32 4.45 1orqA1 THR 165 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1orqA1 ASP 166 H 0.06 0.05 0.12 -0.55 8.40 8.08 1orqA1 ASP 166 HA 0.17 0.11 0.48 -0.75 4.63 4.64 1orqA1 ASP 166 HB2 0.06 -0.00 0.11 -0.04 2.71 2.84 1orqA1 ASP 166 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 1orqA1 GLN 167 H -0.02 0.06 0.10 -0.55 8.47 8.07 1orqA1 GLN 167 HA -0.82 0.17 0.34 -0.75 4.36 3.30 1orqA1 GLN 167 HB2 -0.36 -0.03 0.08 -0.04 2.15 1.80 1orqA1 GLN 167 HB3 -0.11 -0.04 0.11 -0.04 2.02 1.94 1orqA1 GLN 167 HG2 -0.14 0.05 -0.22 -0.04 2.40 2.04 1orqA1 GLN 167 HG3 -0.38 0.00 -0.16 -0.04 2.39 1.81 1orqA1 GLN 167 HE21 0.12 0.25 0.08 -0.04 6.97 7.39 1orqA1 GLN 167 HE22 -0.08 0.31 -0.15 -0.04 7.69 7.74 1orqA1 ASP 168 H -0.32 0.81 0.31 -0.55 8.40 8.66 1orqA1 ASP 168 HA -0.10 0.06 0.48 -0.75 4.63 4.33 1orqA1 ASP 168 HB2 -0.12 0.12 0.07 -0.04 2.71 2.75 1orqA1 ASP 168 HB3 -0.12 -0.29 0.15 -0.04 2.70 2.39 1orqA1 SER 169 H -0.05 0.13 0.16 -0.55 8.46 8.16 1orqA1 SER 169 HA -0.03 0.23 0.39 -0.75 4.49 4.32 1orqA1 SER 169 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.97 1orqA1 SER 169 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.83 1orqA1 LYS 170 H -0.03 0.05 0.00 -0.55 8.42 7.89 1orqA1 LYS 170 HA -0.01 0.09 0.38 -0.75 4.32 4.02 1orqA1 LYS 170 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 1orqA1 LYS 170 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.78 1orqA1 LYS 170 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1orqA1 LYS 170 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1orqA1 LYS 170 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1orqA1 LYS 170 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 1orqA1 LYS 170 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1orqA1 LYS 170 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1orqA1 ASP 171 H -0.04 -0.02 -0.14 -0.55 8.40 7.65 1orqA1 ASP 171 HA -0.03 0.28 0.88 -0.75 4.63 5.00 1orqA1 ASP 171 HB2 -0.02 0.08 0.05 -0.04 2.71 2.78 1orqA1 ASP 171 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.57 1orqA1 SER 172 H -0.07 0.11 -0.42 -0.55 8.46 7.54 1orqA1 SER 172 HA -0.12 0.33 0.34 -0.75 4.49 4.29 1orqA1 SER 172 HB2 -0.10 0.18 -0.14 -0.04 3.95 3.85 1orqA1 SER 172 HB3 -0.08 -0.03 0.10 -0.04 3.93 3.87 1orqA1 THR 173 H -0.11 -0.11 -0.14 -0.55 8.28 7.38 1orqA1 THR 173 HA 0.20 0.24 0.77 -0.75 4.39 4.86 1orqA1 THR 173 HB 0.06 0.16 -0.08 -0.04 4.32 4.42 1orqA1 THR 173 HG23 0.03 0.01 -0.35 -0.04 1.22 0.87 1orqA1 TYR 174 H -0.03 0.96 0.34 -0.55 8.29 9.00 1orqA1 TYR 174 HA -0.12 0.20 0.88 -0.75 4.56 4.76 1orqA1 TYR 174 HB2 -0.60 0.08 -0.07 -0.04 3.06 2.43 1orqA1 TYR 174 HB3 -0.08 0.08 0.13 -0.04 2.98 3.07 1orqA1 TYR 174 HD2 0.06 0.20 -0.04 -0.04 7.15 7.32 1orqA1 TYR 174 HE2 0.17 0.01 -0.01 -0.04 6.85 6.98 1orqA1 SER 175 H 0.03 0.32 0.29 -0.55 8.46 8.55 1orqA1 SER 175 HA -0.15 0.27 0.79 -0.75 4.49 4.64 1orqA1 SER 175 HB2 -0.04 -0.03 -0.00 -0.04 3.95 3.83 1orqA1 SER 175 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 1orqA1 MET 176 H 0.14 0.49 0.31 -0.55 8.47 8.87 1orqA1 MET 176 HA -0.12 0.16 0.75 -0.75 4.52 4.56 1orqA1 MET 176 HB2 -0.24 0.13 -0.11 -0.04 2.15 1.89 1orqA1 MET 176 HB3 0.07 -0.04 -0.07 -0.04 2.03 1.95 1orqA1 MET 176 HG2 -0.57 0.06 0.01 -0.04 2.63 2.09 1orqA1 MET 176 HG3 -2.14 -0.03 -0.08 -0.04 2.56 0.27 1orqA1 MET 176 HE3 -0.07 -0.01 -0.27 -0.04 2.10 1.70 1orqA1 SER 177 H -0.15 0.59 0.41 -0.55 8.46 8.77 1orqA1 SER 177 HA 0.16 0.25 1.03 -0.75 4.49 5.17 1orqA1 SER 177 HB2 0.31 -0.00 -0.02 -0.04 3.95 4.20 1orqA1 SER 177 HB3 0.27 -0.04 -0.05 -0.04 3.93 4.07 1orqA1 SER 178 H 0.05 0.46 0.26 -0.55 8.46 8.69 1orqA1 SER 178 HA 0.03 0.37 0.91 -0.75 4.49 5.04 1orqA1 SER 178 HB2 0.30 -0.01 -0.08 -0.04 3.95 4.12 1orqA1 SER 178 HB3 0.00 -0.00 -0.12 -0.04 3.93 3.77 1orqA1 THR 179 H 0.04 0.56 0.24 -0.55 8.28 8.57 1orqA1 THR 179 HA 0.00 0.28 1.14 -0.75 4.39 5.06 1orqA1 THR 179 HB -0.06 -0.03 0.08 -0.04 4.32 4.27 1orqA1 THR 179 HG23 -0.10 0.01 -0.32 -0.04 1.22 0.77 1orqA1 LEU 180 H -0.58 0.53 0.21 -0.55 8.37 7.98 1orqA1 LEU 180 HA -0.48 0.25 0.77 -0.75 4.35 4.14 1orqA1 LEU 180 HB2 -2.12 -0.02 0.04 -0.04 1.64 -0.50 1orqA1 LEU 180 HB3 -1.38 0.03 0.22 -0.04 1.64 0.47 1orqA1 LEU 180 HG -0.31 -0.08 -0.23 -0.04 1.64 0.98 1orqA1 LEU 180 HD13 -0.26 0.01 -0.06 -0.04 0.93 0.57 1orqA1 LEU 180 HD23 -0.28 -0.02 -0.09 -0.04 0.89 0.46 1orqA1 THR 181 H -0.18 0.59 0.28 -0.55 8.28 8.42 1orqA1 THR 181 HA -0.15 0.21 1.30 -0.75 4.39 5.00 1orqA1 THR 181 HB -0.08 0.01 0.11 -0.04 4.32 4.31 1orqA1 THR 181 HG23 -0.07 -0.03 -0.25 -0.04 1.22 0.83 1orqA1 LEU 182 H -0.08 0.62 0.26 -0.55 8.37 8.63 1orqA1 LEU 182 HA 0.01 0.13 0.78 -0.75 4.35 4.52 1orqA1 LEU 182 HB2 0.12 0.09 0.02 -0.04 1.64 1.82 1orqA1 LEU 182 HB3 0.13 -0.15 0.05 -0.04 1.64 1.62 1orqA1 LEU 182 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 1orqA1 LEU 182 HD13 0.44 0.00 -0.15 -0.04 0.93 1.19 1orqA1 LEU 182 HD23 0.05 0.02 -0.13 -0.04 0.89 0.80 1orqA1 THR 183 H 0.04 0.05 0.14 -0.55 8.28 7.97 1orqA1 THR 183 HA -0.00 0.21 0.58 -0.75 4.39 4.42 1orqA1 THR 183 HB 0.01 0.06 0.15 -0.04 4.32 4.49 1orqA1 THR 183 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1orqA1 LYS 184 H 0.01 0.29 -0.06 -0.55 8.42 8.11 1orqA1 LYS 184 HA 0.06 0.13 0.18 -0.75 4.32 3.93 1orqA1 LYS 184 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 1orqA1 LYS 184 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 1orqA1 LYS 184 HG2 0.07 -0.03 -0.12 -0.04 1.46 1.35 1orqA1 LYS 184 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1orqA1 LYS 184 HD2 0.01 0.30 0.07 -0.04 1.69 2.03 1orqA1 LYS 184 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 1orqA1 LYS 184 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.92 1orqA1 LYS 184 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1orqA1 ASP 185 H 0.03 0.03 -0.26 -0.55 8.40 7.65 1orqA1 ASP 185 HA 0.03 0.17 0.36 -0.75 4.63 4.43 1orqA1 ASP 185 HB2 0.01 -0.12 0.07 -0.04 2.71 2.64 1orqA1 ASP 185 HB3 -0.00 0.08 -0.08 -0.04 2.70 2.66 1orqA1 GLU 186 H 0.04 0.00 -0.10 -0.55 8.60 7.99 1orqA1 GLU 186 HA -0.07 0.09 0.26 -0.75 4.29 3.82 1orqA1 GLU 186 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1orqA1 GLU 186 HB3 0.10 -0.09 0.07 -0.04 1.99 2.03 1orqA1 GLU 186 HG2 0.27 0.03 -0.13 -0.04 2.34 2.46 1orqA1 GLU 186 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 1orqA1 TYR 187 H 0.19 0.33 -0.66 -0.55 8.29 7.60 1orqA1 TYR 187 HA 0.27 0.00 0.38 -0.75 4.56 4.46 1orqA1 TYR 187 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.97 1orqA1 TYR 187 HB3 0.01 0.10 0.03 -0.04 2.98 3.09 1orqA1 TYR 187 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.84 1orqA1 TYR 187 HE2 -0.29 -0.01 -0.07 -0.04 6.85 6.44 1orqA1 GLU 188 H 0.10 0.49 -0.04 -0.55 8.60 8.61 1orqA1 GLU 188 HA -0.23 0.10 0.56 -0.75 4.29 3.96 1orqA1 GLU 188 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1orqA1 GLU 188 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.09 1orqA1 GLU 188 HG2 0.15 -0.04 -0.01 -0.04 2.34 2.40 1orqA1 GLU 188 HG3 0.20 0.14 0.09 -0.04 2.34 2.74 1orqA1 ARG 189 H -0.13 0.20 -0.90 -0.55 8.46 7.08 1orqA1 ARG 189 HA -0.11 0.14 0.91 -0.75 4.34 4.53 1orqA1 ARG 189 HB2 -0.28 0.11 -0.02 -0.04 1.90 1.67 1orqA1 ARG 189 HB3 -0.30 -0.09 -0.02 -0.04 1.80 1.35 1orqA1 ARG 189 HG2 -0.09 0.04 -0.03 -0.04 1.67 1.55 1orqA1 ARG 189 HG3 -0.08 0.08 -0.25 -0.04 1.67 1.37 1orqA1 ARG 189 HD2 -0.11 -0.06 -0.11 -0.04 3.22 2.90 1orqA1 ARG 189 HD3 -0.11 -0.01 -0.03 -0.04 3.22 3.03 1orqA1 HIS 190 H -0.09 0.32 0.13 -0.55 8.41 8.23 1orqA1 HIS 190 HA -0.10 0.11 0.81 -0.75 4.63 4.70 1orqA1 HIS 190 HB2 -0.21 0.08 0.05 -0.04 3.26 3.15 1orqA1 HIS 190 HB3 -0.33 -0.14 0.08 -0.04 3.20 2.76 1orqA1 HIS 190 HD2 0.05 0.01 -0.05 -0.04 6.97 6.93 1orqA1 HIS 190 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1orqA1 ASN 191 H -0.06 0.02 0.18 -0.55 8.53 8.12 1orqA1 ASN 191 HA -0.02 0.35 1.28 -0.75 4.76 5.62 1orqA1 ASN 191 HB2 -0.03 0.09 -0.07 -0.04 2.88 2.83 1orqA1 ASN 191 HB3 -0.04 -0.04 0.13 -0.04 2.79 2.80 1orqA1 ASN 191 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 1orqA1 ASN 191 HD22 -0.01 0.12 0.05 -0.04 7.74 7.87 1orqA1 SER 192 H -0.15 0.03 0.26 -0.55 8.46 8.05 1orqA1 SER 192 HA -0.12 0.31 1.19 -0.75 4.49 5.12 1orqA1 SER 192 HB2 -0.07 0.10 -0.01 -0.04 3.95 3.92 1orqA1 SER 192 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 1orqA1 TYR 193 H -0.25 0.70 0.38 -0.55 8.29 8.57 1orqA1 TYR 193 HA -0.03 0.15 1.01 -0.75 4.56 4.94 1orqA1 TYR 193 HB2 -0.67 0.03 0.10 -0.04 3.06 2.48 1orqA1 TYR 193 HB3 0.12 0.00 -0.05 -0.04 2.98 3.02 1orqA1 TYR 193 HD2 -0.16 0.01 -0.19 -0.04 7.15 6.76 1orqA1 TYR 193 HE2 -0.09 0.08 -0.17 -0.04 6.85 6.64 1orqA1 THR 194 H 0.16 0.51 0.27 -0.55 8.28 8.67 1orqA1 THR 194 HA 0.08 0.16 0.99 -0.75 4.39 4.86 1orqA1 THR 194 HB -0.01 0.11 0.03 -0.04 4.32 4.41 1orqA1 THR 194 HG23 -0.02 0.05 -0.32 -0.04 1.22 0.88 1orqA1 CYS 195 H -0.17 0.45 0.25 -0.55 8.50 8.49 1orqA1 CYS 195 HA -0.61 0.20 1.01 -0.75 4.58 4.42 1orqA1 CYS 195 HB2 -0.97 0.00 -0.09 -0.04 2.97 1.88 1orqA1 CYS 195 HB3 -2.25 -0.01 -0.07 -0.04 2.97 0.60 1orqA1 GLU 196 H -0.28 0.61 0.27 -0.55 8.60 8.65 1orqA1 GLU 196 HA -0.12 0.22 0.95 -0.75 4.29 4.58 1orqA1 GLU 196 HB2 -0.10 0.02 0.19 -0.04 2.09 2.16 1orqA1 GLU 196 HB3 -0.07 0.02 -0.06 -0.04 1.99 1.83 1orqA1 GLU 196 HG2 -0.07 0.04 -0.15 -0.04 2.34 2.12 1orqA1 GLU 196 HG3 -0.08 -0.02 -0.19 -0.04 2.34 2.02 1orqA1 ALA 197 H -0.10 0.62 0.19 -0.55 8.40 8.56 1orqA1 ALA 197 HA -0.11 0.22 0.89 -0.75 4.34 4.58 1orqA1 ALA 197 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.27 1orqA1 THR 198 H -0.05 0.47 0.27 -0.55 8.28 8.42 1orqA1 THR 198 HA -0.01 0.04 0.53 -0.75 4.39 4.20 1orqA1 THR 198 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 1orqA1 THR 198 HG23 -0.02 0.04 -0.07 -0.04 1.22 1.13 1orqA1 HIS 199 H 0.04 0.34 0.11 -0.55 8.41 8.34 1orqA1 HIS 199 HA -0.07 0.05 0.53 -0.75 4.63 4.38 1orqA1 HIS 199 HB2 -0.17 0.16 -0.16 -0.04 3.26 3.06 1orqA1 HIS 199 HB3 -0.09 -0.02 -0.15 -0.04 3.20 2.89 1orqA1 HIS 199 HD2 -0.26 0.11 -0.05 -0.04 6.97 6.72 1orqA1 HIS 199 HE1 0.06 0.11 -0.06 -0.04 7.75 7.82 1orqA1 LYS 200 H -0.73 0.23 0.12 -0.55 8.42 7.48 1orqA1 LYS 200 HA -0.16 0.06 0.32 -0.75 4.32 3.78 1orqA1 LYS 200 HB2 -0.31 0.00 0.14 -0.04 1.87 1.66 1orqA1 LYS 200 HB3 -0.54 0.01 0.12 -0.04 1.79 1.35 1orqA1 LYS 200 HG2 -0.06 0.03 -0.20 -0.04 1.46 1.20 1orqA1 LYS 200 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1orqA1 LYS 200 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.55 1orqA1 LYS 200 HD3 -0.08 0.01 0.03 -0.04 1.68 1.61 1orqA1 LYS 200 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1orqA1 LYS 200 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1orqA1 THR 201 H 0.31 0.03 -0.32 -0.55 8.28 7.76 1orqA1 THR 201 HA 0.14 0.00 0.28 -0.75 4.39 4.07 1orqA1 THR 201 HB 0.25 -0.01 0.02 -0.04 4.32 4.54 1orqA1 THR 201 HG23 0.08 -0.01 -0.10 -0.04 1.22 1.14 1orqA1 SER 202 H 0.12 0.37 -0.13 -0.55 8.46 8.27 1orqA1 SER 202 HA 0.03 0.16 0.97 -0.75 4.49 4.90 1orqA1 SER 202 HB2 0.04 -0.06 -0.08 -0.04 3.95 3.81 1orqA1 SER 202 HB3 0.03 0.14 0.02 -0.04 3.93 4.08 1orqA1 THR 203 H 0.01 0.04 0.17 -0.55 8.28 7.96 1orqA1 THR 203 HA -0.00 0.12 0.55 -0.75 4.39 4.30 1orqA1 THR 203 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 1orqA1 THR 203 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1orqA1 SER 204 H 0.00 -0.00 0.10 -0.55 8.46 8.01 1orqA1 SER 204 HA -0.01 0.14 0.61 -0.75 4.49 4.48 1orqA1 SER 204 HB2 -0.01 0.08 0.04 -0.04 3.95 4.03 1orqA1 SER 204 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.89 1orqA1 PRO 205 HA -0.01 0.14 0.61 -0.51 4.44 4.68 1orqA1 PRO 205 HB2 -0.04 0.08 -0.38 -0.04 2.28 1.90 1orqA1 PRO 205 HB3 -0.03 -0.06 -0.17 -0.04 2.02 1.71 1orqA1 PRO 205 HG2 -0.03 0.02 -0.10 -0.04 2.03 1.87 1orqA1 PRO 205 HG3 -0.03 0.01 -0.07 -0.04 2.03 1.90 1orqA1 PRO 205 HD2 -0.02 0.04 0.16 -0.04 3.68 3.83 1orqA1 PRO 205 HD3 -0.01 0.19 0.13 -0.04 3.65 3.91 1orqA1 ILE 206 H -0.03 0.37 0.23 -0.55 8.25 8.27 1orqA1 ILE 206 HA -0.02 0.09 0.55 -0.75 4.18 4.05 1orqA1 ILE 206 HB -0.05 -0.07 0.03 -0.04 1.89 1.76 1orqA1 ILE 206 HG12 -0.03 0.09 0.05 -0.04 1.49 1.56 1orqA1 ILE 206 HG13 -0.02 0.01 0.04 -0.04 1.21 1.20 1orqA1 ILE 206 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.89 1orqA1 ILE 206 HD13 -0.06 -0.01 0.13 -0.04 0.88 0.91 1orqA1 VAL 207 H -0.03 0.22 0.13 -0.55 8.24 8.02 1orqA1 VAL 207 HA -0.07 0.16 0.88 -0.75 4.13 4.35 1orqA1 VAL 207 HB -0.05 0.04 -0.35 -0.04 2.12 1.72 1orqA1 VAL 207 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1orqA1 VAL 207 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.62 1orqA1 LYS 208 H -0.07 0.36 0.25 -0.55 8.42 8.41 1orqA1 LYS 208 HA -0.00 0.19 0.91 -0.75 4.32 4.66 1orqA1 LYS 208 HB2 -0.02 -0.04 -0.02 -0.04 1.87 1.75 1orqA1 LYS 208 HB3 0.01 -0.00 0.04 -0.04 1.79 1.79 1orqA1 LYS 208 HG2 -0.02 -0.09 -0.27 -0.04 1.46 1.04 1orqA1 LYS 208 HG3 -0.01 0.06 -0.34 -0.04 1.46 1.13 1orqA1 LYS 208 HD2 -0.01 0.08 0.01 -0.04 1.69 1.73 1orqA1 LYS 208 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 1orqA1 LYS 208 HE2 -0.01 0.18 0.27 -0.04 2.99 3.39 1orqA1 LYS 208 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.80 1orqA1 SER 209 H 0.06 0.29 0.23 -0.55 8.46 8.50 1orqA1 SER 209 HA 0.15 0.11 0.62 -0.75 4.49 4.61 1orqA1 SER 209 HB2 0.01 0.08 -0.07 -0.04 3.95 3.93 1orqA1 SER 209 HB3 0.02 -0.03 -0.21 -0.04 3.93 3.67 1orqA1 PHE 210 H -0.03 0.63 0.36 -0.55 8.34 8.75 1orqA1 PHE 210 HA 0.04 0.10 0.66 -0.75 4.62 4.67 1orqA1 PHE 210 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 1orqA1 PHE 210 HB3 0.03 0.04 -0.25 -0.04 3.06 2.83 1orqA1 PHE 210 HD2 0.09 0.06 -0.37 -0.04 7.28 7.02 1orqA1 PHE 210 HE2 0.14 0.02 -0.20 -0.04 7.38 7.29 1orqA1 PHE 210 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1orqA1 ASN 211 H 0.19 0.22 0.16 -0.55 8.53 8.55 1orqA1 ASN 211 HA -0.06 0.23 1.05 -0.75 4.76 5.23 1orqA1 ASN 211 HB2 0.07 0.07 0.11 -0.04 2.88 3.08 1orqA1 ASN 211 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 1orqA1 ASN 211 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1orqA1 ASN 211 HD22 0.04 0.06 0.03 -0.04 7.74 7.82 1orqA1 ARG 212 H 0.03 0.81 0.36 -0.55 8.46 9.11 1orqA1 ARG 212 HA 0.31 -0.00 0.28 -0.75 4.34 4.18 1orqA1 ARG 212 HB2 -0.02 0.12 0.24 -0.04 1.90 2.19 1orqA1 ARG 212 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.83 1orqA1 ARG 212 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 1orqA1 ARG 212 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.62 1orqA1 ARG 212 HD2 -0.47 -0.11 -0.06 -0.04 3.22 2.54 1orqA1 ARG 212 HD3 -0.99 0.10 -0.01 -0.04 3.22 2.28 1orqA1 ASN 213 H 0.07 -0.02 -0.57 -0.55 8.53 7.47 1orqA1 ASN 213 HA 0.06 0.07 0.59 -0.75 4.76 4.73 1orqA1 ASN 213 HB2 0.04 -0.04 0.15 -0.04 2.88 3.00 1orqA1 ASN 213 HB3 0.03 0.03 0.05 -0.04 2.79 2.87 1orqA1 ASN 213 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1orqA1 ASN 213 HD22 0.02 0.07 -0.09 -0.04 7.74 7.70 1orqA1 GLU 214 H 0.07 0.22 0.26 -0.55 8.60 8.61 1orqA1 GLU 214 HA 0.06 0.10 0.63 -0.75 4.29 4.32 1orqA1 GLU 214 HB2 0.05 -0.00 0.12 -0.04 2.09 2.21 1orqA1 GLU 214 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 1orqA1 GLU 214 HG2 0.12 0.12 -0.09 -0.04 2.34 2.45 1orqA1 GLU 214 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1orqA1 CYS 215 H 0.02 0.08 0.09 -0.55 8.50 8.15 1orqA1 CYS 215 HA 0.02 0.22 0.53 -0.75 4.58 4.59 1orqA1 CYS 215 HB2 0.01 -0.00 0.12 -0.04 2.97 3.06 1orqA1 CYS 215 HB3 0.01 0.02 0.08 -0.04 2.97 3.04