============================================================================= 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. PHE 7 1.000 54.149 37.305 186.540 -99.200 -91.000 PHE 12 1.000 65.297 44.626 191.884 -99.200 -91.000 TRP 24 1.040 57.714 43.206 188.811 -99.200 -91.000 TRP6 24 1.020 56.829 42.102 186.907 -99.200 -91.000 TYR 37 0.840 41.644 39.586 180.958 -99.200 -91.000 TYR 41 0.840 51.708 36.010 191.708 -99.200 -91.000 TYR 42 0.840 51.228 28.191 188.672 -99.200 -91.000 TRP 58 1.040 64.249 28.192 180.980 -99.200 -91.000 TRP6 58 1.020 62.266 27.834 179.740 -99.200 -91.000 HIS 67 0.900 52.563 18.085 180.627 -99.200 -91.000 TYR 70 0.840 46.939 22.259 175.412 -99.200 -91.000 PHE 76 1.000 61.980 33.328 180.694 -99.200 -91.000 PHE 78 1.000 67.174 36.422 182.268 -99.200 -91.000 TYR 112 0.840 55.969 27.069 178.224 -99.200 -91.000 TYR 121 0.840 72.442 46.901 193.836 -99.200 -91.000 TYR 151 0.840 64.829 44.440 177.240 -99.200 -91.000 PHE 155 1.000 68.749 51.478 184.936 -99.200 -91.000 TRP 164 1.040 63.708 50.352 191.893 -99.200 -91.000 TRP6 164 1.020 62.197 48.570 191.710 -99.200 -91.000 HIS 166 0.900 64.659 59.058 196.553 -99.200 -91.000 HIS 175 0.900 66.577 43.087 197.618 -99.200 -91.000 TYR 181 0.840 59.191 45.042 194.569 -99.200 -91.000 PHE 184 1.000 59.294 45.991 187.352 -99.200 -91.000 TRP 191 1.040 55.588 46.208 177.123 -99.200 -91.000 TRP6 191 1.020 56.496 44.155 177.828 -99.200 -91.000 TRP 194 1.040 50.248 43.141 181.649 -99.200 -91.000 TRP6 194 1.020 51.037 41.116 182.556 -99.200 -91.000 TRP 197 1.040 49.674 38.037 176.294 -99.200 -91.000 TRP6 197 1.020 49.059 35.849 175.738 -99.200 -91.000 PHE 198 1.000 46.817 39.382 181.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8hB1 THR 7 HA 0.07 -0.07 0.19 -0.75 4.39 3.83 1z8hB1 THR 7 HB 0.29 -0.01 -0.06 -0.04 4.32 4.50 1z8hB1 THR 7 HG23 0.11 -0.03 -0.01 -0.04 1.22 1.25 1z8hB1 GLN 8 H 0.10 0.09 0.02 -0.55 8.47 8.13 1z8hB1 GLN 8 HA 0.10 0.49 0.92 -0.75 4.36 5.11 1z8hB1 GLN 8 HB2 0.06 -0.07 0.19 -0.04 2.15 2.28 1z8hB1 GLN 8 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 1z8hB1 GLN 8 HG2 0.04 0.02 -0.04 -0.04 2.40 2.39 1z8hB1 GLN 8 HG3 0.06 0.03 -0.41 -0.04 2.39 2.03 1z8hB1 GLN 8 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 1z8hB1 GLN 8 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 1z8hB1 ILE 9 H 0.15 0.14 -0.08 -0.55 8.25 7.90 1z8hB1 ILE 9 HA 0.06 0.29 0.66 -0.75 4.18 4.43 1z8hB1 ILE 9 HB 0.10 -0.00 -0.06 -0.04 1.89 1.89 1z8hB1 ILE 9 HG12 -0.09 0.00 -0.42 -0.04 1.49 0.94 1z8hB1 ILE 9 HG13 -0.07 0.03 -0.34 -0.04 1.21 0.79 1z8hB1 ILE 9 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.95 1z8hB1 ILE 9 HD13 -0.31 -0.00 -0.21 -0.04 0.88 0.31 1z8hB1 ARG 10 H 0.00 0.63 0.45 -0.55 8.46 8.99 1z8hB1 ARG 10 HA -0.02 0.13 1.05 -0.75 4.34 4.75 1z8hB1 ARG 10 HB2 0.05 -0.00 0.17 -0.04 1.90 2.07 1z8hB1 ARG 10 HB3 0.14 -0.01 0.07 -0.04 1.80 1.97 1z8hB1 ARG 10 HG2 0.02 -0.00 -0.24 -0.04 1.67 1.40 1z8hB1 ARG 10 HG3 0.03 0.10 0.06 -0.04 1.67 1.82 1z8hB1 ARG 10 HD2 0.09 0.08 0.04 -0.04 3.22 3.39 1z8hB1 ARG 10 HD3 0.10 -0.05 0.01 -0.04 3.22 3.24 1z8hB1 ILE 11 H -0.01 0.66 0.28 -0.55 8.25 8.63 1z8hB1 ILE 11 HA -0.19 0.33 1.21 -0.75 4.18 4.78 1z8hB1 ILE 11 HB 0.02 -0.09 0.06 -0.04 1.89 1.84 1z8hB1 ILE 11 HG12 -0.13 0.06 -0.29 -0.04 1.49 1.08 1z8hB1 ILE 11 HG13 0.01 0.01 -0.38 -0.04 1.21 0.81 1z8hB1 ILE 11 HG23 -0.63 -0.02 -0.27 -0.04 0.93 -0.03 1z8hB1 ILE 11 HD13 0.17 -0.01 -0.17 -0.04 0.88 0.82 1z8hB1 CYS 12 H -0.21 0.62 0.37 -0.55 8.50 8.73 1z8hB1 CYS 12 HA 0.05 0.31 1.14 -0.75 4.58 5.33 1z8hB1 CYS 12 HB2 -0.18 0.00 0.16 -0.04 2.97 2.92 1z8hB1 CYS 12 HB3 -0.08 -0.06 -0.09 -0.04 2.97 2.70 1z8hB1 PHE 13 H 0.21 0.69 0.33 -0.55 8.34 9.01 1z8hB1 PHE 13 HA -0.00 0.29 0.95 -0.75 4.62 5.10 1z8hB1 PHE 13 HB2 -0.06 -0.09 0.19 -0.04 3.15 3.15 1z8hB1 PHE 13 HB3 -0.11 -0.06 -0.03 -0.04 3.06 2.82 1z8hB1 PHE 13 HD2 0.08 0.06 -0.14 -0.04 7.28 7.24 1z8hB1 PHE 13 HE2 0.18 0.01 -0.13 -0.04 7.38 7.39 1z8hB1 PHE 13 HZ 0.26 0.03 -0.14 -0.04 7.32 7.43 1z8hB1 VAL 14 H 0.04 0.91 0.36 -0.55 8.24 9.00 1z8hB1 VAL 14 HA 0.11 0.21 0.79 -0.75 4.13 4.49 1z8hB1 VAL 14 HB -0.31 0.02 0.04 -0.04 2.12 1.83 1z8hB1 VAL 14 HG13 0.31 -0.01 -0.11 -0.04 0.97 1.13 1z8hB1 VAL 14 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.63 1z8hB1 GLY 15 H 0.18 0.49 0.20 -0.55 8.43 8.75 1z8hB1 GLY 15 HA2 0.38 0.01 0.47 -0.51 4.01 4.36 1z8hB1 GLY 15 HA3 0.33 0.15 0.43 -0.51 4.01 4.40 1z8hB1 ASP 16 H 0.25 0.22 0.23 -0.55 8.40 8.56 1z8hB1 ASP 16 HA 0.09 0.48 0.75 -0.75 4.63 5.20 1z8hB1 ASP 16 HB2 0.04 -0.16 0.29 -0.04 2.71 2.85 1z8hB1 ASP 16 HB3 0.14 0.21 0.16 -0.04 2.70 3.17 1z8hB1 SER 17 H -0.01 0.14 0.17 -0.55 8.46 8.22 1z8hB1 SER 17 HA -0.01 0.12 0.26 -0.75 4.49 4.10 1z8hB1 SER 17 HB2 -0.13 0.05 0.03 -0.04 3.95 3.86 1z8hB1 SER 17 HB3 -0.11 0.08 0.04 -0.04 3.93 3.89 1z8hB1 PHE 18 H 0.12 0.05 -0.24 -0.55 8.34 7.72 1z8hB1 PHE 18 HA 0.44 0.15 0.43 -0.75 4.62 4.88 1z8hB1 PHE 18 HB2 0.38 -0.02 -0.00 -0.04 3.15 3.47 1z8hB1 PHE 18 HB3 0.56 0.08 0.00 -0.04 3.06 3.67 1z8hB1 PHE 18 HD2 0.39 -0.02 -0.05 -0.04 7.28 7.56 1z8hB1 PHE 18 HE2 0.18 0.10 -0.05 -0.04 7.38 7.57 1z8hB1 PHE 18 HZ 0.13 0.22 0.00 -0.04 7.32 7.63 1z8hB1 VAL 19 H 0.27 0.09 -0.34 -0.55 8.24 7.71 1z8hB1 VAL 19 HA -0.12 0.12 0.62 -0.75 4.13 4.00 1z8hB1 VAL 19 HB 0.15 0.02 -0.12 -0.04 2.12 2.13 1z8hB1 VAL 19 HG13 0.01 0.00 -0.41 -0.04 0.97 0.53 1z8hB1 VAL 19 HG23 0.39 0.02 -0.17 -0.04 0.95 1.15 1z8hB1 ASN 20 H 0.03 0.32 -0.19 -0.55 8.53 8.15 1z8hB1 ASN 20 HA -0.11 0.10 0.32 -0.75 4.76 4.32 1z8hB1 ASN 20 HB2 -0.04 0.05 -0.22 -0.04 2.88 2.63 1z8hB1 ASN 20 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.67 1z8hB1 ASN 20 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.87 1z8hB1 ASN 20 HD22 -0.07 0.12 -0.01 -0.04 7.74 7.74 1z8hB1 GLY 21 H -0.06 0.16 -0.56 -0.55 8.43 7.43 1z8hB1 GLY 21 HA2 -0.86 -0.02 0.23 -0.51 4.01 2.84 1z8hB1 GLY 21 HA3 -0.53 0.05 0.53 -0.51 4.01 3.56 1z8hB1 THR 22 H -0.01 0.41 0.02 -0.55 8.28 8.15 1z8hB1 THR 22 HA -0.12 0.07 0.30 -0.75 4.39 3.88 1z8hB1 THR 22 HB -0.31 -0.08 0.04 -0.04 4.32 3.93 1z8hB1 THR 22 HG23 -0.50 0.01 -0.07 -0.04 1.22 0.63 1z8hB1 GLY 23 H -0.06 0.15 0.11 -0.55 8.43 8.08 1z8hB1 GLY 23 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 1z8hB1 GLY 23 HA3 0.13 0.32 0.66 -0.51 4.01 4.60 1z8hB1 ASP 24 H -0.01 0.50 -0.23 -0.55 8.40 8.12 1z8hB1 ASP 24 HA 0.06 -0.03 0.57 -0.75 4.63 4.48 1z8hB1 ASP 24 HB2 -0.11 0.06 -0.03 -0.04 2.71 2.58 1z8hB1 ASP 24 HB3 -0.23 0.17 0.19 -0.04 2.70 2.80 1z8hB1 PRO 25 HA -0.02 0.16 0.50 -0.51 4.44 4.57 1z8hB1 PRO 25 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 1z8hB1 PRO 25 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1z8hB1 PRO 25 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 1z8hB1 PRO 25 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 1z8hB1 PRO 25 HD2 0.02 -0.14 0.33 -0.04 3.68 3.86 1z8hB1 PRO 25 HD3 0.01 0.40 0.39 -0.04 3.65 4.41 1z8hB1 GLU 26 H -0.02 -0.03 -0.21 -0.55 8.60 7.80 1z8hB1 GLU 26 HA -0.02 0.23 0.65 -0.75 4.29 4.40 1z8hB1 GLU 26 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 1z8hB1 GLU 26 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1z8hB1 GLU 26 HG2 -0.01 0.00 0.02 -0.04 2.34 2.30 1z8hB1 GLU 26 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1z8hB1 CYS 27 H -0.07 0.22 -0.41 -0.55 8.50 7.69 1z8hB1 CYS 27 HA -0.10 0.08 0.23 -0.75 4.58 4.04 1z8hB1 CYS 27 HB2 -0.04 0.17 -0.26 -0.04 2.97 2.80 1z8hB1 CYS 27 HB3 -0.05 0.00 0.15 -0.04 2.97 3.02 1z8hB1 LEU 28 H -0.13 -0.18 -0.24 -0.55 8.37 7.28 1z8hB1 LEU 28 HA -0.10 0.27 0.83 -0.75 4.35 4.60 1z8hB1 LEU 28 HB2 -0.10 -0.09 -0.04 -0.04 1.64 1.36 1z8hB1 LEU 28 HB3 -0.16 -0.10 -0.10 -0.04 1.64 1.23 1z8hB1 LEU 28 HG -0.06 0.22 -0.29 -0.04 1.64 1.47 1z8hB1 LEU 28 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 1z8hB1 LEU 28 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.70 1z8hB1 GLY 29 H -0.32 -0.07 0.06 -0.55 8.43 7.55 1z8hB1 GLY 29 HA2 -1.09 0.01 0.31 -0.51 4.01 2.73 1z8hB1 GLY 29 HA3 -0.61 0.19 0.54 -0.51 4.01 3.62 1z8hB1 TRP 30 H -0.19 0.22 0.15 -0.55 7.97 7.60 1z8hB1 TRP 30 HA -0.08 0.18 0.69 -0.75 4.62 4.65 1z8hB1 TRP 30 HB2 -0.12 0.01 0.00 -0.04 3.23 3.08 1z8hB1 TRP 30 HB3 -0.07 -0.02 0.16 -0.04 3.23 3.26 1z8hB1 TRP 30 HD1 -0.43 -0.04 0.08 -0.04 7.22 6.79 1z8hB1 TRP 30 HE1 -0.39 -0.06 -0.22 -0.04 10.20 9.49 1z8hB1 TRP 30 HE3 -0.27 -0.04 -0.36 -0.04 7.59 6.87 1z8hB1 TRP 30 HZ2 0.08 0.00 -0.17 -0.04 7.44 7.31 1z8hB1 TRP 30 HZ3 -0.14 0.06 -0.15 -0.04 7.13 6.86 1z8hB1 TRP 30 HH2 0.29 0.08 -0.17 -0.04 7.19 7.35 1z8hB1 THR 31 H -1.28 0.12 -0.02 -0.55 8.28 6.55 1z8hB1 THR 31 HA -1.39 0.07 0.21 -0.75 4.39 2.53 1z8hB1 THR 31 HB -1.78 0.05 -0.06 -0.04 4.32 2.48 1z8hB1 THR 31 HG23 -2.21 -0.02 0.01 -0.04 1.22 -1.04 1z8hB1 GLY 32 H -0.55 0.56 -0.15 -0.55 8.43 7.74 1z8hB1 GLY 32 HA2 -1.19 0.06 0.40 -0.51 4.01 2.77 1z8hB1 GLY 32 HA3 -0.42 0.09 0.29 -0.51 4.01 3.46 1z8hB1 ARG 33 H -0.24 0.22 -0.51 -0.55 8.46 7.38 1z8hB1 ARG 33 HA -0.10 0.03 0.35 -0.75 4.34 3.88 1z8hB1 ARG 33 HB2 -0.01 0.09 0.09 -0.04 1.90 2.04 1z8hB1 ARG 33 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 1z8hB1 ARG 33 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1z8hB1 ARG 33 HG3 -0.07 0.03 -0.07 -0.04 1.67 1.52 1z8hB1 ARG 33 HD2 0.08 0.04 -0.23 -0.04 3.22 3.06 1z8hB1 ARG 33 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.16 1z8hB1 VAL 34 H -0.15 0.51 -0.18 -0.55 8.24 7.88 1z8hB1 VAL 34 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1z8hB1 VAL 34 HB -0.15 0.03 -0.02 -0.04 2.12 1.94 1z8hB1 VAL 34 HG13 -0.06 0.03 0.01 -0.04 0.97 0.91 1z8hB1 VAL 34 HG23 -0.14 0.02 -0.06 -0.04 0.95 0.73 1z8hB1 CYS 35 H -0.22 0.39 -0.29 -0.55 8.50 7.82 1z8hB1 CYS 35 HA -0.02 0.07 0.52 -0.75 4.58 4.39 1z8hB1 CYS 35 HB2 -0.46 0.09 0.11 -0.04 2.97 2.67 1z8hB1 CYS 35 HB3 -0.12 -0.01 -0.06 -0.04 2.97 2.74 1z8hB1 VAL 36 H -0.14 0.57 -0.07 -0.55 8.24 8.05 1z8hB1 VAL 36 HA -0.04 0.03 0.45 -0.75 4.13 3.82 1z8hB1 VAL 36 HB -0.05 0.09 0.14 -0.04 2.12 2.27 1z8hB1 VAL 36 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1z8hB1 VAL 36 HG23 -0.08 0.04 0.01 -0.04 0.95 0.88 1z8hB1 ASN 37 H 0.00 0.47 -0.26 -0.55 8.53 8.19 1z8hB1 ASN 37 HA 0.05 0.02 0.51 -0.75 4.76 4.59 1z8hB1 ASN 37 HB2 0.06 0.10 0.13 -0.04 2.88 3.14 1z8hB1 ASN 37 HB3 0.11 0.04 -0.06 -0.04 2.79 2.84 1z8hB1 ASN 37 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.96 1z8hB1 ASN 37 HD22 0.09 0.05 -0.04 -0.04 7.74 7.80 1z8hB1 ALA 38 H 0.02 0.49 -0.17 -0.55 8.40 8.19 1z8hB1 ALA 38 HA 0.10 0.08 0.49 -0.75 4.34 4.25 1z8hB1 ALA 38 HB3 -0.36 0.02 0.05 -0.04 1.41 1.07 1z8hB1 ASN 39 H 0.03 0.52 -0.24 -0.55 8.53 8.29 1z8hB1 ASN 39 HA 0.10 0.23 0.34 -0.75 4.76 4.68 1z8hB1 ASN 39 HB2 0.02 0.09 0.19 -0.04 2.88 3.14 1z8hB1 ASN 39 HB3 0.03 -0.05 0.00 -0.04 2.79 2.74 1z8hB1 ASN 39 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1z8hB1 ASN 39 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 1z8hB1 LYS 40 H 0.05 0.45 -0.13 -0.55 8.42 8.24 1z8hB1 LYS 40 HA 0.04 0.00 0.51 -0.75 4.32 4.11 1z8hB1 LYS 40 HB2 0.06 0.15 0.11 -0.04 1.87 2.15 1z8hB1 LYS 40 HB3 0.04 -0.07 0.04 -0.04 1.79 1.76 1z8hB1 LYS 40 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 1z8hB1 LYS 40 HG3 0.03 0.22 0.07 -0.04 1.46 1.74 1z8hB1 LYS 40 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1z8hB1 LYS 40 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 1z8hB1 LYS 40 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1z8hB1 LYS 40 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 1z8hB1 LYS 41 H 0.13 0.36 -0.42 -0.55 8.42 7.95 1z8hB1 LYS 41 HA 0.06 0.04 0.65 -0.75 4.32 4.31 1z8hB1 LYS 41 HB2 0.38 0.13 0.15 -0.04 1.87 2.48 1z8hB1 LYS 41 HB3 0.20 -0.06 0.18 -0.04 1.79 2.07 1z8hB1 LYS 41 HG2 0.13 -0.09 0.02 -0.04 1.46 1.47 1z8hB1 LYS 41 HG3 0.15 0.17 0.05 -0.04 1.46 1.79 1z8hB1 LYS 41 HD2 0.31 0.01 0.02 -0.04 1.69 1.98 1z8hB1 LYS 41 HD3 0.26 -0.01 0.03 -0.04 1.68 1.92 1z8hB1 LYS 41 HE2 0.16 -0.09 -0.02 -0.04 2.99 3.00 1z8hB1 LYS 41 HE3 0.17 -0.05 -0.08 -0.04 2.99 2.98 1z8hB1 GLY 42 H 0.04 0.43 -0.55 -0.55 8.43 7.81 1z8hB1 GLY 42 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1z8hB1 GLY 42 HA3 -0.10 0.01 0.52 -0.51 4.01 3.92 1z8hB1 TYR 43 H 0.17 0.26 -0.14 -0.55 8.29 8.03 1z8hB1 TYR 43 HA 0.08 0.26 0.68 -0.75 4.56 4.83 1z8hB1 TYR 43 HB2 0.10 -0.07 -0.19 -0.04 3.06 2.86 1z8hB1 TYR 43 HB3 0.19 -0.09 -0.03 -0.04 2.98 3.00 1z8hB1 TYR 43 HD2 0.14 0.07 -0.01 -0.04 7.15 7.31 1z8hB1 TYR 43 HE2 0.10 -0.00 0.02 -0.04 6.85 6.92 1z8hB1 ASP 44 H 0.21 0.61 0.17 -0.55 8.40 8.84 1z8hB1 ASP 44 HA 0.08 0.07 0.78 -0.75 4.63 4.81 1z8hB1 ASP 44 HB2 0.05 0.06 -0.09 -0.04 2.71 2.69 1z8hB1 ASP 44 HB3 0.07 0.06 0.12 -0.04 2.70 2.91 1z8hB1 VAL 45 H 0.07 0.15 -0.03 -0.55 8.24 7.87 1z8hB1 VAL 45 HA 0.08 0.27 0.52 -0.75 4.13 4.25 1z8hB1 VAL 45 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 1z8hB1 VAL 45 HG13 0.06 -0.03 -0.33 -0.04 0.97 0.64 1z8hB1 VAL 45 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.75 1z8hB1 THR 46 H -0.00 0.67 0.32 -0.55 8.28 8.72 1z8hB1 THR 46 HA -0.10 0.10 0.90 -0.75 4.39 4.54 1z8hB1 THR 46 HB -0.14 -0.03 0.21 -0.04 4.32 4.32 1z8hB1 THR 46 HG23 -0.59 -0.01 -0.12 -0.04 1.22 0.46 1z8hB1 TYR 47 H -0.06 0.20 0.06 -0.55 8.29 7.94 1z8hB1 TYR 47 HA 0.02 0.13 0.59 -0.75 4.56 4.55 1z8hB1 TYR 47 HB2 -0.02 0.02 -0.06 -0.04 3.06 2.97 1z8hB1 TYR 47 HB3 -0.08 0.01 0.15 -0.04 2.98 3.02 1z8hB1 TYR 47 HD2 0.06 0.06 -0.08 -0.04 7.15 7.15 1z8hB1 TYR 47 HE2 -0.32 -0.00 -0.11 -0.04 6.85 6.38 1z8hB1 TYR 48 H 0.16 0.72 0.30 -0.55 8.29 8.92 1z8hB1 TYR 48 HA -0.20 0.16 1.00 -0.75 4.56 4.78 1z8hB1 TYR 48 HB2 -0.04 0.08 0.12 -0.04 3.06 3.19 1z8hB1 TYR 48 HB3 -0.06 -0.04 -0.04 -0.04 2.98 2.80 1z8hB1 TYR 48 HD2 -0.07 -0.00 -0.12 -0.04 7.15 6.92 1z8hB1 TYR 48 HE2 -0.03 0.06 -0.04 -0.04 6.85 6.79 1z8hB1 ASN 49 H -0.33 0.24 0.06 -0.55 8.53 7.95 1z8hB1 ASN 49 HA 0.06 0.06 0.79 -0.75 4.76 4.92 1z8hB1 ASN 49 HB2 -0.49 0.02 0.02 -0.04 2.88 2.39 1z8hB1 ASN 49 HB3 -0.26 0.03 0.15 -0.04 2.79 2.67 1z8hB1 ASN 49 HD21 -0.24 0.40 0.06 -0.04 7.03 7.21 1z8hB1 ASN 49 HD22 -0.11 -0.06 -0.04 -0.04 7.74 7.50 1z8hB1 LEU 50 H 0.07 0.80 0.29 -0.55 8.37 8.98 1z8hB1 LEU 50 HA -0.00 0.18 0.71 -0.75 4.35 4.48 1z8hB1 LEU 50 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1z8hB1 LEU 50 HB3 0.04 -0.08 0.12 -0.04 1.64 1.67 1z8hB1 LEU 50 HG 0.01 -0.03 -0.57 -0.04 1.64 1.02 1z8hB1 LEU 50 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1z8hB1 LEU 50 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.76 1z8hB1 GLY 51 H -0.00 0.11 -0.21 -0.55 8.43 7.78 1z8hB1 GLY 51 HA2 0.08 0.13 0.62 -0.51 4.01 4.33 1z8hB1 GLY 51 HA3 0.03 -0.11 0.05 -0.51 4.01 3.47 1z8hB1 ILE 52 H 0.06 0.59 0.33 -0.55 8.25 8.69 1z8hB1 ILE 52 HA 0.00 0.19 0.77 -0.75 4.18 4.39 1z8hB1 ILE 52 HB 0.04 -0.07 0.07 -0.04 1.89 1.89 1z8hB1 ILE 52 HG12 0.01 0.10 -0.14 -0.04 1.49 1.41 1z8hB1 ILE 52 HG13 0.03 0.07 -0.44 -0.04 1.21 0.83 1z8hB1 ILE 52 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 1z8hB1 ILE 52 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 1z8hB1 ARG 53 H -0.02 0.24 0.06 -0.55 8.46 8.18 1z8hB1 ARG 53 HA -0.01 -0.18 0.51 -0.75 4.34 3.91 1z8hB1 ARG 53 HB2 -0.03 0.09 0.12 -0.04 1.90 2.05 1z8hB1 ARG 53 HB3 -0.02 0.04 0.06 -0.04 1.80 1.83 1z8hB1 ARG 53 HG2 -0.11 -0.11 0.07 -0.04 1.67 1.47 1z8hB1 ARG 53 HG3 -0.07 0.04 0.03 -0.04 1.67 1.64 1z8hB1 ARG 53 HD2 -0.13 0.02 0.00 -0.04 3.22 3.07 1z8hB1 ARG 53 HD3 -0.07 0.07 0.02 -0.04 3.22 3.20 1z8hB1 ARG 54 H 0.01 0.00 0.22 -0.55 8.46 8.14 1z8hB1 ARG 54 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 1z8hB1 ARG 54 HB2 0.01 0.26 -0.22 -0.04 1.90 1.92 1z8hB1 ARG 54 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 1z8hB1 ARG 54 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 1z8hB1 ARG 54 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.45 1z8hB1 ARG 54 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1z8hB1 ARG 54 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 1z8hB1 ASP 55 H 0.03 0.33 -0.48 -0.55 8.40 7.74 1z8hB1 ASP 55 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1z8hB1 ASP 55 HB2 0.06 0.14 0.11 -0.04 2.71 2.98 1z8hB1 ASP 55 HB3 0.06 -0.05 -0.17 -0.04 2.70 2.50 1z8hB1 THR 56 H 0.03 0.15 0.21 -0.55 8.28 8.12 1z8hB1 THR 56 HA 0.08 0.04 0.75 -0.75 4.39 4.50 1z8hB1 THR 56 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 1z8hB1 THR 56 HG23 0.04 0.09 -0.13 -0.04 1.22 1.17 1z8hB1 SER 57 H 0.05 0.17 0.12 -0.55 8.46 8.25 1z8hB1 SER 57 HA -0.55 0.13 0.40 -0.75 4.49 3.72 1z8hB1 SER 57 HB2 -0.04 0.12 0.03 -0.04 3.95 4.01 1z8hB1 SER 57 HB3 0.16 -0.00 0.10 -0.04 3.93 4.15 1z8hB1 SER 58 H -0.01 0.03 -0.25 -0.55 8.46 7.68 1z8hB1 SER 58 HA -0.01 0.16 0.44 -0.75 4.49 4.32 1z8hB1 SER 58 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1z8hB1 SER 58 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 1z8hB1 ASP 59 H -0.01 -0.03 -0.24 -0.55 8.40 7.57 1z8hB1 ASP 59 HA 0.01 0.12 0.32 -0.75 4.63 4.33 1z8hB1 ASP 59 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1z8hB1 ASP 59 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 1z8hB1 ILE 60 H -0.07 0.47 -0.15 -0.55 8.25 7.95 1z8hB1 ILE 60 HA 0.09 0.07 0.52 -0.75 4.18 4.10 1z8hB1 ILE 60 HB -0.45 -0.01 0.06 -0.04 1.89 1.45 1z8hB1 ILE 60 HG12 0.08 0.06 -0.07 -0.04 1.49 1.52 1z8hB1 ILE 60 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 1z8hB1 ILE 60 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.73 1z8hB1 ILE 60 HD13 -0.14 -0.03 -0.26 -0.04 0.88 0.40 1z8hB1 ALA 61 H -0.04 0.54 -0.19 -0.55 8.40 8.17 1z8hB1 ALA 61 HA 0.29 0.01 0.28 -0.75 4.34 4.17 1z8hB1 ALA 61 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1z8hB1 LYS 62 H 0.06 0.30 -0.38 -0.55 8.42 7.84 1z8hB1 LYS 62 HA 0.02 0.07 0.47 -0.75 4.32 4.13 1z8hB1 LYS 62 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 1z8hB1 LYS 62 HB3 0.01 -0.03 0.00 -0.04 1.79 1.72 1z8hB1 LYS 62 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1z8hB1 LYS 62 HG3 0.02 0.12 0.05 -0.04 1.46 1.61 1z8hB1 LYS 62 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1z8hB1 LYS 62 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1z8hB1 LYS 62 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1z8hB1 LYS 62 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 1z8hB1 ARG 63 H 0.09 0.35 -0.14 -0.55 8.46 8.20 1z8hB1 ARG 63 HA -0.03 0.22 0.95 -0.75 4.34 4.72 1z8hB1 ARG 63 HB2 0.01 -0.04 0.03 -0.04 1.90 1.87 1z8hB1 ARG 63 HB3 0.02 0.00 -0.00 -0.04 1.80 1.78 1z8hB1 ARG 63 HG2 0.09 0.18 0.13 -0.04 1.67 2.04 1z8hB1 ARG 63 HG3 0.13 -0.01 -0.26 -0.04 1.67 1.49 1z8hB1 ARG 63 HD2 0.05 0.00 -0.08 -0.04 3.22 3.14 1z8hB1 ARG 63 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 1z8hB1 TRP 64 H 0.25 0.55 0.04 -0.55 7.97 8.27 1z8hB1 TRP 64 HA 0.07 0.03 0.14 -0.75 4.62 4.11 1z8hB1 TRP 64 HB2 0.27 -0.00 0.02 -0.04 3.23 3.48 1z8hB1 TRP 64 HB3 0.18 0.07 0.08 -0.04 3.23 3.52 1z8hB1 TRP 64 HD1 0.05 0.12 -0.04 -0.04 7.22 7.31 1z8hB1 TRP 64 HE1 0.05 0.04 0.00 -0.04 10.20 10.26 1z8hB1 TRP 64 HE3 0.21 -0.07 -0.22 -0.04 7.59 7.48 1z8hB1 TRP 64 HZ2 0.12 0.00 -0.07 -0.04 7.44 7.45 1z8hB1 TRP 64 HZ3 0.44 0.05 -0.11 -0.04 7.13 7.47 1z8hB1 TRP 64 HH2 0.24 0.11 -0.17 -0.04 7.19 7.33 1z8hB1 LEU 65 H -1.12 0.19 -0.20 -0.55 8.37 6.69 1z8hB1 LEU 65 HA -1.39 0.12 0.24 -0.75 4.35 2.56 1z8hB1 LEU 65 HB2 -1.60 0.06 0.03 -0.04 1.64 0.08 1z8hB1 LEU 65 HB3 -0.66 0.00 0.04 -0.04 1.64 0.99 1z8hB1 LEU 65 HG -0.33 -0.03 -0.26 -0.04 1.64 0.98 1z8hB1 LEU 65 HD13 -0.34 0.01 -0.02 -0.04 0.93 0.54 1z8hB1 LEU 65 HD23 -0.20 0.02 -0.05 -0.04 0.89 0.61 1z8hB1 GLN 66 H -0.30 0.14 -0.18 -0.55 8.47 7.58 1z8hB1 GLN 66 HA -0.16 0.00 0.35 -0.75 4.36 3.80 1z8hB1 GLN 66 HB2 -0.10 -0.00 0.08 -0.04 2.15 2.08 1z8hB1 GLN 66 HB3 -0.14 0.00 0.08 -0.04 2.02 1.93 1z8hB1 GLN 66 HG2 -0.09 0.21 0.08 -0.04 2.40 2.56 1z8hB1 GLN 66 HG3 -0.07 -0.02 -0.13 -0.04 2.39 2.13 1z8hB1 GLN 66 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.86 1z8hB1 GLN 66 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.57 1z8hB1 GLU 67 H -0.10 0.40 -0.29 -0.55 8.60 8.06 1z8hB1 GLU 67 HA -0.07 0.11 0.69 -0.75 4.29 4.26 1z8hB1 GLU 67 HB2 0.02 0.02 0.06 -0.04 2.09 2.14 1z8hB1 GLU 67 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 1z8hB1 GLU 67 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1z8hB1 GLU 67 HG3 -0.03 0.12 0.00 -0.04 2.34 2.39 1z8hB1 VAL 68 H 0.00 0.72 0.09 -0.55 8.24 8.51 1z8hB1 VAL 68 HA -0.07 0.02 0.31 -0.75 4.13 3.63 1z8hB1 VAL 68 HB 0.21 0.08 0.11 -0.04 2.12 2.49 1z8hB1 VAL 68 HG13 -0.17 0.00 -0.16 -0.04 0.97 0.60 1z8hB1 VAL 68 HG23 0.20 -0.02 -0.00 -0.04 0.95 1.08 1z8hB1 SER 69 H -0.06 0.57 -0.17 -0.55 8.46 8.25 1z8hB1 SER 69 HA 0.15 0.03 0.23 -0.75 4.49 4.16 1z8hB1 SER 69 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 1z8hB1 SER 69 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1z8hB1 LEU 70 H -0.08 0.32 -0.47 -0.55 8.37 7.59 1z8hB1 LEU 70 HA -0.06 0.04 0.39 -0.75 4.35 3.96 1z8hB1 LEU 70 HB2 -0.11 0.13 0.09 -0.04 1.64 1.71 1z8hB1 LEU 70 HB3 -0.09 -0.05 0.07 -0.04 1.64 1.53 1z8hB1 LEU 70 HG -0.09 0.20 0.11 -0.04 1.64 1.81 1z8hB1 LEU 70 HD13 -0.07 -0.04 0.05 -0.04 0.93 0.83 1z8hB1 LEU 70 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 1z8hB1 ARG 71 H -0.15 0.35 -0.23 -0.55 8.46 7.87 1z8hB1 ARG 71 HA -0.31 0.08 0.57 -0.75 4.34 3.93 1z8hB1 ARG 71 HB2 -0.30 0.12 0.10 -0.04 1.90 1.78 1z8hB1 ARG 71 HB3 -0.57 -0.03 -0.08 -0.04 1.80 1.08 1z8hB1 ARG 71 HG2 -1.03 -0.06 -0.06 -0.04 1.67 0.48 1z8hB1 ARG 71 HG3 -1.14 -0.01 -0.04 -0.04 1.67 0.44 1z8hB1 ARG 71 HD2 -0.26 -0.08 -0.07 -0.04 3.22 2.77 1z8hB1 ARG 71 HD3 -0.24 0.04 -0.09 -0.04 3.22 2.89 1z8hB1 LEU 72 H -0.04 0.28 -0.15 -0.55 8.37 7.91 1z8hB1 LEU 72 HA 0.00 0.18 0.70 -0.75 4.35 4.49 1z8hB1 LEU 72 HB2 -0.09 -0.00 -0.05 -0.04 1.64 1.45 1z8hB1 LEU 72 HB3 -0.01 0.04 0.09 -0.04 1.64 1.71 1z8hB1 LEU 72 HG -0.20 0.01 -0.14 -0.04 1.64 1.27 1z8hB1 LEU 72 HD13 -0.61 -0.02 -0.13 -0.04 0.93 0.14 1z8hB1 LEU 72 HD23 -0.02 0.04 -0.26 -0.04 0.89 0.61 1z8hB1 HIS 73 H 0.10 0.21 -0.22 -0.55 8.41 7.96 1z8hB1 HIS 73 HA 0.03 -0.06 0.43 -0.75 4.63 4.28 1z8hB1 HIS 73 HB2 -0.01 0.25 0.15 -0.04 3.26 3.61 1z8hB1 HIS 73 HB3 -0.03 0.00 0.06 -0.04 3.20 3.19 1z8hB1 HIS 73 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1z8hB1 HIS 73 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1z8hB1 LYS 74 H -0.25 0.11 0.19 -0.55 8.42 7.91 1z8hB1 LYS 74 HA -0.58 -0.00 0.28 -0.75 4.32 3.27 1z8hB1 LYS 74 HB2 -0.38 0.16 -0.02 -0.04 1.87 1.58 1z8hB1 LYS 74 HB3 -0.37 -0.04 0.23 -0.04 1.79 1.57 1z8hB1 LYS 74 HG2 -0.16 0.01 0.06 -0.04 1.46 1.32 1z8hB1 LYS 74 HG3 -0.94 -0.05 -0.08 -0.04 1.46 0.35 1z8hB1 LYS 74 HD2 -0.17 0.02 -0.02 -0.04 1.69 1.48 1z8hB1 LYS 74 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1z8hB1 LYS 74 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1z8hB1 LYS 74 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1z8hB1 GLU 75 H -0.20 0.54 -0.29 -0.55 8.60 8.09 1z8hB1 GLU 75 HA -0.23 0.07 0.77 -0.75 4.29 4.14 1z8hB1 GLU 75 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 1z8hB1 GLU 75 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1z8hB1 GLU 75 HG2 -0.07 0.18 -0.42 -0.04 2.34 1.99 1z8hB1 GLU 75 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1z8hB1 TYR 76 H -0.12 0.17 0.06 -0.55 8.29 7.85 1z8hB1 TYR 76 HA 0.07 0.16 0.24 -0.75 4.56 4.27 1z8hB1 TYR 76 HB2 0.04 -0.01 0.06 -0.04 3.06 3.11 1z8hB1 TYR 76 HB3 0.04 0.01 0.12 -0.04 2.98 3.12 1z8hB1 TYR 76 HD2 0.03 0.04 -0.05 -0.04 7.15 7.12 1z8hB1 TYR 76 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1z8hB1 ASN 77 H 0.09 0.05 -0.29 -0.55 8.53 7.83 1z8hB1 ASN 77 HA 0.16 0.19 0.95 -0.75 4.76 5.31 1z8hB1 ASN 77 HB2 0.08 0.08 0.18 -0.04 2.88 3.18 1z8hB1 ASN 77 HB3 0.11 -0.02 0.02 -0.04 2.79 2.86 1z8hB1 ASN 77 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.05 1z8hB1 ASN 77 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 1z8hB1 SER 78 H 0.08 0.33 0.11 -0.55 8.46 8.44 1z8hB1 SER 78 HA -0.07 0.19 1.09 -0.75 4.49 4.95 1z8hB1 SER 78 HB2 0.10 0.00 -0.02 -0.04 3.95 3.98 1z8hB1 SER 78 HB3 -0.08 0.00 0.02 -0.04 3.93 3.83 1z8hB1 LEU 79 H -0.22 0.56 0.42 -0.55 8.37 8.58 1z8hB1 LEU 79 HA -0.33 0.25 0.78 -0.75 4.35 4.30 1z8hB1 LEU 79 HB2 -1.18 0.09 -0.20 -0.04 1.64 0.30 1z8hB1 LEU 79 HB3 -0.51 -0.07 -0.05 -0.04 1.64 0.97 1z8hB1 LEU 79 HG -0.35 -0.07 -0.37 -0.04 1.64 0.81 1z8hB1 LEU 79 HD13 -0.63 0.05 -0.17 -0.04 0.93 0.14 1z8hB1 LEU 79 HD23 -0.82 -0.02 -0.16 -0.04 0.89 -0.14 1z8hB1 VAL 80 H -0.15 0.72 0.30 -0.55 8.24 8.56 1z8hB1 VAL 80 HA -0.29 0.24 1.11 -0.75 4.13 4.43 1z8hB1 VAL 80 HB -0.06 0.03 0.10 -0.04 2.12 2.14 1z8hB1 VAL 80 HG13 -0.63 -0.03 -0.15 -0.04 0.97 0.12 1z8hB1 VAL 80 HG23 -0.26 -0.00 -0.13 -0.04 0.95 0.51 1z8hB1 VAL 81 H -0.29 0.75 0.35 -0.55 8.24 8.51 1z8hB1 VAL 81 HA 0.13 0.23 1.03 -0.75 4.13 4.77 1z8hB1 VAL 81 HB 0.07 -0.10 0.08 -0.04 2.12 2.13 1z8hB1 VAL 81 HG13 0.57 -0.01 -0.20 -0.04 0.97 1.29 1z8hB1 VAL 81 HG23 0.10 0.01 -0.26 -0.04 0.95 0.77 1z8hB1 PHE 82 H 0.34 0.83 0.39 -0.55 8.34 9.35 1z8hB1 PHE 82 HA 0.26 0.23 1.00 -0.75 4.62 5.35 1z8hB1 PHE 82 HB2 0.11 0.11 0.10 -0.04 3.15 3.43 1z8hB1 PHE 82 HB3 0.29 -0.13 -0.02 -0.04 3.06 3.15 1z8hB1 PHE 82 HD2 0.14 0.04 -0.07 -0.04 7.28 7.35 1z8hB1 PHE 82 HE2 -0.23 -0.01 -0.11 -0.04 7.38 6.99 1z8hB1 PHE 82 HZ -1.32 0.00 -0.11 -0.04 7.32 5.85 1z8hB1 SER 83 H 0.48 0.50 0.29 -0.55 8.46 9.19 1z8hB1 SER 83 HA 0.10 0.39 0.55 -0.75 4.49 4.78 1z8hB1 SER 83 HB2 0.38 0.17 -0.06 -0.04 3.95 4.40 1z8hB1 SER 83 HB3 0.47 -0.25 0.04 -0.04 3.93 4.15 1z8hB1 PHE 84 H -0.25 0.51 0.18 -0.55 8.34 8.23 1z8hB1 PHE 84 HA 0.18 -0.07 0.55 -0.75 4.62 4.53 1z8hB1 PHE 84 HB2 0.12 -0.15 0.01 -0.04 3.15 3.09 1z8hB1 PHE 84 HB3 0.18 0.11 -0.09 -0.04 3.06 3.21 1z8hB1 PHE 84 HD2 0.17 -0.04 -0.29 -0.04 7.28 7.09 1z8hB1 PHE 84 HE2 -0.10 0.05 -0.09 -0.04 7.38 7.20 1z8hB1 PHE 84 HZ -0.17 0.08 -0.06 -0.04 7.32 7.12 1z8hB1 GLY 85 H 0.32 0.04 0.15 -0.55 8.43 8.40 1z8hB1 GLY 85 HA2 0.26 -0.02 0.34 -0.51 4.01 4.09 1z8hB1 GLY 85 HA3 0.16 0.34 0.80 -0.51 4.01 4.79 1z8hB1 LEU 86 H 0.20 0.17 0.04 -0.55 8.37 8.23 1z8hB1 LEU 86 HA 0.18 0.16 0.42 -0.75 4.35 4.35 1z8hB1 LEU 86 HB2 0.25 0.03 0.15 -0.04 1.64 2.03 1z8hB1 LEU 86 HB3 0.12 -0.10 0.11 -0.04 1.64 1.73 1z8hB1 LEU 86 HG 0.31 0.05 0.03 -0.04 1.64 1.99 1z8hB1 LEU 86 HD13 0.30 0.03 -0.03 -0.04 0.93 1.19 1z8hB1 LEU 86 HD23 0.22 -0.01 -0.25 -0.04 0.89 0.80 1z8hB1 ASN 87 H 0.13 0.03 -0.10 -0.55 8.53 8.04 1z8hB1 ASN 87 HA 0.10 0.14 0.44 -0.75 4.76 4.68 1z8hB1 ASN 87 HB2 0.08 0.11 -0.15 -0.04 2.88 2.88 1z8hB1 ASN 87 HB3 0.06 0.13 -0.06 -0.04 2.79 2.88 1z8hB1 ASN 87 HD21 -0.00 -0.21 0.06 -0.04 7.03 6.83 1z8hB1 ASN 87 HD22 0.06 0.45 -0.15 -0.04 7.74 8.06 1z8hB1 ASP 88 H 0.12 0.08 -0.31 -0.55 8.40 7.74 1z8hB1 ASP 88 HA 0.07 -0.02 0.46 -0.75 4.63 4.38 1z8hB1 ASP 88 HB2 0.10 0.28 0.17 -0.04 2.71 3.21 1z8hB1 ASP 88 HB3 0.07 0.11 0.03 -0.04 2.70 2.87 1z8hB1 THR 89 H 0.09 0.29 -0.31 -0.55 8.28 7.80 1z8hB1 THR 89 HA 0.04 0.15 0.50 -0.75 4.39 4.33 1z8hB1 THR 89 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 1z8hB1 THR 89 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 1z8hB1 THR 90 H 0.08 0.11 -0.20 -0.55 8.28 7.72 1z8hB1 THR 90 HA 0.06 -0.02 0.49 -0.75 4.39 4.16 1z8hB1 THR 90 HB 0.07 0.09 0.07 -0.04 4.32 4.51 1z8hB1 THR 90 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 1z8hB1 LEU 91 H 0.02 0.05 0.13 -0.55 8.37 8.03 1z8hB1 LEU 91 HA 0.02 0.21 0.26 -0.75 4.35 4.08 1z8hB1 LEU 91 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 1z8hB1 LEU 91 HB3 0.01 -0.07 -0.22 -0.04 1.64 1.32 1z8hB1 LEU 91 HG 0.00 -0.03 -0.01 -0.04 1.64 1.55 1z8hB1 LEU 91 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1z8hB1 LEU 91 HD23 0.01 0.04 -0.28 -0.04 0.89 0.62 1z8hB1 GLU 92 H 0.02 0.96 0.11 -0.55 8.60 9.14 1z8hB1 GLU 92 HA 0.02 0.05 0.62 -0.75 4.29 4.23 1z8hB1 GLU 92 HB2 0.02 0.10 0.05 -0.04 2.09 2.22 1z8hB1 GLU 92 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1z8hB1 GLU 92 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1z8hB1 GLU 92 HG3 0.03 0.02 -0.32 -0.04 2.34 2.03 1z8hB1 ASN 93 H 0.01 0.15 0.07 -0.55 8.53 8.22 1z8hB1 ASN 93 HA 0.01 0.03 0.33 -0.75 4.76 4.38 1z8hB1 ASN 93 HB2 0.01 0.19 0.17 -0.04 2.88 3.21 1z8hB1 ASN 93 HB3 0.01 0.01 0.20 -0.04 2.79 2.97 1z8hB1 ASN 93 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 1z8hB1 ASN 93 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 1z8hB1 GLY 94 H 0.01 0.03 -0.28 -0.55 8.43 7.65 1z8hB1 GLY 94 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 1z8hB1 GLY 94 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1z8hB1 LYS 95 H 0.01 0.45 -0.68 -0.55 8.42 7.65 1z8hB1 LYS 95 HA 0.01 0.17 0.91 -0.75 4.32 4.66 1z8hB1 PRO 96 HA 0.03 0.24 0.27 -0.51 4.44 4.47 1z8hB1 PRO 96 HB2 0.02 -0.01 -0.27 -0.04 2.28 1.99 1z8hB1 PRO 96 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 1z8hB1 PRO 96 HG2 0.01 -0.11 0.07 -0.04 2.03 1.96 1z8hB1 PRO 96 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1z8hB1 PRO 96 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 1z8hB1 PRO 96 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1z8hB1 ARG 97 H 0.04 0.48 0.19 -0.55 8.46 8.62 1z8hB1 ARG 97 HA 0.03 0.04 0.50 -0.75 4.34 4.15 1z8hB1 ARG 97 HB2 0.04 0.13 0.21 -0.04 1.90 2.25 1z8hB1 ARG 97 HB3 0.03 -0.16 0.00 -0.04 1.80 1.64 1z8hB1 ARG 97 HG2 0.03 -0.05 0.02 -0.04 1.67 1.64 1z8hB1 ARG 97 HG3 0.04 0.16 -0.05 -0.04 1.67 1.77 1z8hB1 ARG 97 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1z8hB1 ARG 97 HD3 0.05 0.14 0.06 -0.04 3.22 3.44 1z8hB1 VAL 98 H 0.04 0.71 0.12 -0.55 8.24 8.55 1z8hB1 VAL 98 HA 0.03 0.14 0.71 -0.75 4.13 4.26 1z8hB1 VAL 98 HB 0.05 -0.09 0.13 -0.04 2.12 2.16 1z8hB1 VAL 98 HG13 0.03 0.04 -0.10 -0.04 0.97 0.90 1z8hB1 VAL 98 HG23 0.03 -0.04 -0.10 -0.04 0.95 0.80 1z8hB1 SER 99 H 0.02 0.14 0.07 -0.55 8.46 8.14 1z8hB1 SER 99 HA 0.02 0.19 0.53 -0.75 4.49 4.47 1z8hB1 SER 99 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1z8hB1 SER 99 HB3 0.01 0.16 0.14 -0.04 3.93 4.20 1z8hB1 ILE 100 H 0.01 0.23 0.18 -0.55 8.25 8.12 1z8hB1 ILE 100 HA 0.02 0.08 0.48 -0.75 4.18 4.00 1z8hB1 ILE 100 HB 0.01 0.07 0.15 -0.04 1.89 2.08 1z8hB1 ILE 100 HG12 -0.01 0.07 -0.01 -0.04 1.49 1.51 1z8hB1 ILE 100 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.11 1z8hB1 ILE 100 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1z8hB1 ILE 100 HD13 0.01 0.01 0.05 -0.04 0.88 0.90 1z8hB1 ALA 101 H 0.01 0.12 -0.12 -0.55 8.40 7.86 1z8hB1 ALA 101 HA 0.01 0.13 0.44 -0.75 4.34 4.16 1z8hB1 ALA 101 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1z8hB1 GLU 102 H 0.02 0.06 -0.32 -0.55 8.60 7.81 1z8hB1 GLU 102 HA 0.02 0.10 0.42 -0.75 4.29 4.07 1z8hB1 GLU 102 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1z8hB1 GLU 102 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1z8hB1 GLU 102 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 1z8hB1 GLU 102 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1z8hB1 THR 103 H 0.03 0.64 -0.14 -0.55 8.28 8.26 1z8hB1 THR 103 HA 0.07 -0.10 0.39 -0.75 4.39 3.99 1z8hB1 THR 103 HB 0.04 0.13 0.15 -0.04 4.32 4.61 1z8hB1 THR 103 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.18 1z8hB1 ILE 104 H 0.02 0.58 -0.17 -0.55 8.25 8.14 1z8hB1 ILE 104 HA 0.02 0.03 0.37 -0.75 4.18 3.84 1z8hB1 ILE 104 HB 0.01 0.09 0.15 -0.04 1.89 2.10 1z8hB1 ILE 104 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.44 1z8hB1 ILE 104 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 1z8hB1 ILE 104 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 1z8hB1 ILE 104 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1z8hB1 LYS 105 H 0.02 0.53 -0.10 -0.55 8.42 8.32 1z8hB1 LYS 105 HA 0.02 0.04 0.41 -0.75 4.32 4.03 1z8hB1 LYS 105 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1z8hB1 LYS 105 HB3 0.02 0.02 0.20 -0.04 1.79 1.98 1z8hB1 LYS 105 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 1z8hB1 LYS 105 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 1z8hB1 LYS 105 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 1z8hB1 LYS 105 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 1z8hB1 LYS 105 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1z8hB1 LYS 105 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1z8hB1 ASN 106 H 0.03 0.80 -0.08 -0.55 8.53 8.74 1z8hB1 ASN 106 HA 0.02 0.02 0.39 -0.75 4.76 4.44 1z8hB1 ASN 106 HB2 0.04 0.07 0.13 -0.04 2.88 3.07 1z8hB1 ASN 106 HB3 -0.03 -0.01 -0.11 -0.04 2.79 2.60 1z8hB1 ASN 106 HD21 0.01 -0.03 -0.13 -0.04 7.03 6.84 1z8hB1 ASN 106 HD22 0.01 -0.20 -0.26 -0.04 7.74 7.25 1z8hB1 THR 107 H 0.07 0.61 -0.13 -0.55 8.28 8.28 1z8hB1 THR 107 HA 0.15 -0.04 0.31 -0.75 4.39 4.05 1z8hB1 THR 107 HB 0.05 0.10 0.13 -0.04 4.32 4.55 1z8hB1 THR 107 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1z8hB1 ARG 108 H 0.02 0.63 -0.10 -0.55 8.46 8.46 1z8hB1 ARG 108 HA -0.01 0.04 0.42 -0.75 4.34 4.03 1z8hB1 ARG 108 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 1z8hB1 ARG 108 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1z8hB1 ARG 108 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.65 1z8hB1 ARG 108 HG3 0.00 0.23 0.08 -0.04 1.67 1.94 1z8hB1 ARG 108 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1z8hB1 ARG 108 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1z8hB1 GLU 109 H 0.02 0.57 -0.15 -0.55 8.60 8.49 1z8hB1 GLU 109 HA 0.05 0.01 0.39 -0.75 4.29 3.98 1z8hB1 GLU 109 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1z8hB1 GLU 109 HB3 0.04 0.08 0.19 -0.04 1.99 2.27 1z8hB1 GLU 109 HG2 0.13 0.01 -0.23 -0.04 2.34 2.22 1z8hB1 GLU 109 HG3 0.08 -0.02 0.01 -0.04 2.34 2.37 1z8hB1 ILE 110 H -0.03 0.63 -0.03 -0.55 8.25 8.26 1z8hB1 ILE 110 HA 0.00 0.01 0.36 -0.75 4.18 3.79 1z8hB1 ILE 110 HB -0.27 0.07 0.12 -0.04 1.89 1.77 1z8hB1 ILE 110 HG12 -0.09 -0.04 -0.10 -0.04 1.49 1.21 1z8hB1 ILE 110 HG13 -0.04 0.09 0.07 -0.04 1.21 1.29 1z8hB1 ILE 110 HG23 -1.34 -0.02 -0.21 -0.04 0.93 -0.67 1z8hB1 ILE 110 HD13 -0.36 -0.02 -0.14 -0.04 0.88 0.32 1z8hB1 LEU 111 H -0.16 0.66 -0.07 -0.55 8.37 8.25 1z8hB1 LEU 111 HA -0.26 0.01 0.34 -0.75 4.35 3.67 1z8hB1 LEU 111 HB2 -0.06 0.08 0.07 -0.04 1.64 1.69 1z8hB1 LEU 111 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.56 1z8hB1 LEU 111 HG -0.16 0.04 0.05 -0.04 1.64 1.53 1z8hB1 LEU 111 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1z8hB1 LEU 111 HD23 -0.28 -0.01 -0.10 -0.04 0.89 0.45 1z8hB1 THR 112 H -0.01 0.65 -0.08 -0.55 8.28 8.29 1z8hB1 THR 112 HA 0.03 0.06 0.46 -0.75 4.39 4.19 1z8hB1 THR 112 HB 0.04 0.03 0.13 -0.04 4.32 4.48 1z8hB1 THR 112 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.13 1z8hB1 GLN 113 H 0.10 0.45 -0.21 -0.55 8.47 8.27 1z8hB1 GLN 113 HA 0.14 0.05 0.43 -0.75 4.36 4.23 1z8hB1 GLN 113 HB2 0.21 -0.03 0.09 -0.04 2.15 2.38 1z8hB1 GLN 113 HB3 0.47 0.10 0.15 -0.04 2.02 2.70 1z8hB1 GLN 113 HG2 0.29 -0.07 -0.03 -0.04 2.40 2.55 1z8hB1 GLN 113 HG3 0.50 0.01 -0.23 -0.04 2.39 2.63 1z8hB1 GLN 113 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 1z8hB1 GLN 113 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.70 1z8hB1 ALA 114 H 0.04 0.54 -0.05 -0.55 8.40 8.39 1z8hB1 ALA 114 HA 0.53 -0.04 0.34 -0.75 4.34 4.41 1z8hB1 ALA 114 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.18 1z8hB1 LYS 115 H 0.08 0.53 -0.20 -0.55 8.42 8.27 1z8hB1 LYS 115 HA 0.13 0.33 0.39 -0.75 4.32 4.41 1z8hB1 LYS 115 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 1z8hB1 LYS 115 HB3 0.08 -0.03 0.12 -0.04 1.79 1.92 1z8hB1 LYS 115 HG2 0.05 0.15 0.12 -0.04 1.46 1.74 1z8hB1 LYS 115 HG3 0.06 -0.03 -0.22 -0.04 1.46 1.22 1z8hB1 LYS 115 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1z8hB1 LYS 115 HD3 0.04 -0.11 0.01 -0.04 1.68 1.58 1z8hB1 LYS 115 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.89 1z8hB1 LYS 115 HE3 0.06 0.01 0.03 -0.04 2.99 3.04 1z8hB1 LYS 116 H 0.08 0.26 -0.38 -0.55 8.42 7.83 1z8hB1 LYS 116 HA 0.04 0.02 0.56 -0.75 4.32 4.18 1z8hB1 LYS 116 HB2 0.07 0.22 0.14 -0.04 1.87 2.26 1z8hB1 LYS 116 HB3 0.03 -0.10 0.04 -0.04 1.79 1.71 1z8hB1 LYS 116 HG2 0.04 -0.08 0.07 -0.04 1.46 1.44 1z8hB1 LYS 116 HG3 0.05 0.17 0.11 -0.04 1.46 1.75 1z8hB1 LYS 116 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 1z8hB1 LYS 116 HD3 0.04 -0.09 0.02 -0.04 1.68 1.61 1z8hB1 LYS 116 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1z8hB1 LYS 116 HE3 0.05 0.14 -0.08 -0.04 2.99 3.05 1z8hB1 LEU 117 H -0.01 0.37 -0.27 -0.55 8.37 7.92 1z8hB1 LEU 117 HA -0.17 0.09 0.78 -0.75 4.35 4.30 1z8hB1 LEU 117 HB2 -0.74 0.08 0.08 -0.04 1.64 1.02 1z8hB1 LEU 117 HB3 -0.95 -0.08 -0.00 -0.04 1.64 0.56 1z8hB1 LEU 117 HG -0.01 0.12 -0.08 -0.04 1.64 1.62 1z8hB1 LEU 117 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.83 1z8hB1 LEU 117 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 1z8hB1 TYR 118 H 0.06 0.56 0.21 -0.55 8.29 8.57 1z8hB1 TYR 118 HA 0.10 0.19 0.85 -0.75 4.56 4.95 1z8hB1 TYR 118 HB2 0.11 -0.04 -0.17 -0.04 3.06 2.92 1z8hB1 TYR 118 HB3 0.05 0.03 -0.06 -0.04 2.98 2.96 1z8hB1 TYR 118 HD2 0.21 0.06 -0.10 -0.04 7.15 7.28 1z8hB1 TYR 118 HE2 0.27 -0.02 -0.12 -0.04 6.85 6.94 1z8hB1 PRO 119 HA 0.18 0.10 0.74 -0.51 4.44 4.96 1z8hB1 PRO 119 HB2 0.04 -0.05 0.10 -0.04 2.28 2.34 1z8hB1 PRO 119 HB3 0.46 0.02 0.17 -0.04 2.02 2.64 1z8hB1 PRO 119 HG2 -0.00 0.30 0.32 -0.04 2.03 2.60 1z8hB1 PRO 119 HG3 0.37 0.00 0.17 -0.04 2.03 2.54 1z8hB1 PRO 119 HD2 0.14 0.07 0.18 -0.04 3.68 4.03 1z8hB1 PRO 119 HD3 0.22 0.15 0.21 -0.04 3.65 4.19 1z8hB1 VAL 120 H 0.15 0.23 0.25 -0.55 8.24 8.33 1z8hB1 VAL 120 HA 0.11 0.32 1.11 -0.75 4.13 4.92 1z8hB1 VAL 120 HB 0.16 0.01 0.07 -0.04 2.12 2.32 1z8hB1 VAL 120 HG13 0.31 -0.03 -0.07 -0.04 0.97 1.13 1z8hB1 VAL 120 HG23 0.20 0.06 -0.34 -0.04 0.95 0.83 1z8hB1 LEU 121 H 0.18 0.65 0.35 -0.55 8.37 9.00 1z8hB1 LEU 121 HA 0.29 0.30 0.69 -0.75 4.35 4.87 1z8hB1 LEU 121 HB2 0.36 -0.07 0.08 -0.04 1.64 1.96 1z8hB1 LEU 121 HB3 0.57 -0.02 0.06 -0.04 1.64 2.21 1z8hB1 LEU 121 HG 0.08 0.00 -0.39 -0.04 1.64 1.29 1z8hB1 LEU 121 HD13 0.27 -0.01 -0.17 -0.04 0.93 0.98 1z8hB1 LEU 121 HD23 -0.07 0.06 -0.04 -0.04 0.89 0.80 1z8hB1 ILE 123 HA -0.50 -0.18 0.44 -0.75 4.18 3.19 1z8hB1 ILE 123 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 1z8hB1 ILE 123 HG12 -0.35 -0.08 0.02 -0.04 1.49 1.04 1z8hB1 ILE 123 HG13 0.19 0.08 -0.22 -0.04 1.21 1.22 1z8hB1 ILE 123 HG23 -0.43 0.01 -0.08 -0.04 0.93 0.39 1z8hB1 ILE 123 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 1z8hB1 SER 124 H -0.65 0.57 0.33 -0.55 8.46 8.16 1z8hB1 SER 124 HA -0.08 0.08 0.36 -0.75 4.49 4.10 1z8hB1 SER 124 HB2 -0.05 -0.00 0.19 -0.04 3.95 4.05 1z8hB1 SER 124 HB3 -0.53 0.04 0.24 -0.04 3.93 3.63 1z8hB1 PRO 125 HA 0.23 -0.06 0.55 -0.51 4.44 4.65 1z8hB1 PRO 125 HB2 0.17 0.04 -0.05 -0.04 2.28 2.41 1z8hB1 PRO 125 HB3 0.23 -0.04 0.04 -0.04 2.02 2.21 1z8hB1 PRO 125 HG2 0.09 0.06 0.02 -0.04 2.03 2.15 1z8hB1 PRO 125 HG3 0.13 -0.15 -0.06 -0.04 2.03 1.91 1z8hB1 PRO 125 HD2 0.07 0.06 0.23 -0.04 3.68 4.01 1z8hB1 PRO 125 HD3 0.06 0.27 0.21 -0.04 3.65 4.15 1z8hB1 ALA 126 H 0.35 0.02 0.12 -0.55 8.40 8.34 1z8hB1 ALA 126 HA -0.33 0.16 0.66 -0.75 4.34 4.07 1z8hB1 ALA 126 HB3 -0.67 0.01 0.00 -0.04 1.41 0.72 1z8hB1 PRO 127 HA -0.04 0.02 0.34 -0.51 4.44 4.26 1z8hB1 PRO 127 HB2 -0.11 -0.00 -0.08 -0.04 2.28 2.05 1z8hB1 PRO 127 HB3 -0.47 0.01 -0.03 -0.04 2.02 1.49 1z8hB1 PRO 127 HG2 -0.70 0.12 -0.37 -0.04 2.03 1.04 1z8hB1 PRO 127 HG3 -1.65 0.06 -0.05 -0.04 2.03 0.36 1z8hB1 PRO 127 HD2 -1.36 0.09 0.08 -0.04 3.68 2.44 1z8hB1 PRO 127 HD3 -0.87 0.12 0.09 -0.04 3.65 2.94 1z8hB1 TYR 128 H 0.29 0.19 0.08 -0.55 8.29 8.29 1z8hB1 TYR 128 HA 0.17 0.16 0.62 -0.75 4.56 4.76 1z8hB1 TYR 128 HB2 0.31 0.08 -0.07 -0.04 3.06 3.33 1z8hB1 TYR 128 HB3 0.20 -0.06 0.08 -0.04 2.98 3.15 1z8hB1 TYR 128 HD2 0.07 0.01 -0.01 -0.04 7.15 7.19 1z8hB1 TYR 128 HE2 0.01 0.08 -0.09 -0.04 6.85 6.81 1z8hB1 ILE 129 H 0.26 0.24 0.11 -0.55 8.25 8.31 1z8hB1 ILE 129 HA -0.04 0.13 0.94 -0.75 4.18 4.45 1z8hB1 ILE 129 HB 0.04 0.05 0.09 -0.04 1.89 2.03 1z8hB1 ILE 129 HG12 0.04 -0.07 -0.10 -0.04 1.49 1.33 1z8hB1 ILE 129 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 1z8hB1 ILE 129 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1z8hB1 ILE 129 HD13 0.03 0.03 -0.05 -0.04 0.88 0.84 1z8hB1 GLU 130 H -0.13 0.25 0.05 -0.55 8.60 8.23 1z8hB1 GLU 130 HA -0.03 0.20 0.89 -0.75 4.29 4.59 1z8hB1 GLU 130 HB2 -0.69 0.08 -0.24 -0.04 2.09 1.20 1z8hB1 GLU 130 HB3 -0.29 0.04 0.11 -0.04 1.99 1.81 1z8hB1 GLU 130 HG2 -0.06 -0.21 -0.16 -0.04 2.34 1.87 1z8hB1 GLU 130 HG3 -0.00 0.07 0.01 -0.04 2.34 2.37 1z8hB1 GLN 131 H -0.00 0.24 0.10 -0.55 8.47 8.26 1z8hB1 GLN 131 HA -0.01 0.07 0.24 -0.75 4.36 3.91 1z8hB1 GLN 131 HB2 0.00 0.05 0.11 -0.04 2.15 2.26 1z8hB1 GLN 131 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1z8hB1 GLN 131 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 1z8hB1 GLN 131 HG3 -0.00 0.02 -0.28 -0.04 2.39 2.10 1z8hB1 GLN 131 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1z8hB1 GLN 131 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1z8hB1 GLN 132 H -0.01 0.06 -0.15 -0.55 8.47 7.82 1z8hB1 GLN 132 HA -0.01 0.11 0.38 -0.75 4.36 4.09 1z8hB1 GLN 132 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1z8hB1 GLN 132 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1z8hB1 ASP 133 H -0.05 0.36 -0.56 -0.55 8.40 7.61 1z8hB1 ASP 133 HA -0.03 0.17 0.86 -0.75 4.63 4.88 1z8hB1 ASP 133 HB2 -0.04 0.02 -0.09 -0.04 2.71 2.56 1z8hB1 ASP 133 HB3 -0.10 -0.01 0.16 -0.04 2.70 2.71 1z8hB1 PRO 134 HA -0.03 0.07 0.55 -0.51 4.44 4.52 1z8hB1 PRO 134 HB2 -0.01 0.01 0.02 -0.04 2.28 2.25 1z8hB1 PRO 134 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 1z8hB1 PRO 134 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.03 1z8hB1 PRO 134 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 1z8hB1 PRO 134 HD2 -0.02 0.17 0.16 -0.04 3.68 3.95 1z8hB1 PRO 134 HD3 -0.02 0.35 -0.15 -0.04 3.65 3.79 1z8hB1 GLY 135 H -0.02 0.16 -0.24 -0.55 8.43 7.78 1z8hB1 GLY 135 HA2 -0.01 0.08 0.50 -0.51 4.01 4.07 1z8hB1 GLY 135 HA3 -0.02 0.08 0.28 -0.51 4.01 3.84 1z8hB1 ARG 136 H -0.04 0.51 -0.34 -0.55 8.46 8.03 1z8hB1 ARG 136 HA -0.02 0.03 0.14 -0.75 4.34 3.74 1z8hB1 ARG 136 HB2 -0.11 0.03 0.13 -0.04 1.90 1.91 1z8hB1 ARG 136 HB3 -0.11 0.07 0.15 -0.04 1.80 1.86 1z8hB1 ARG 136 HG2 0.02 -0.07 -0.13 -0.04 1.67 1.45 1z8hB1 ARG 136 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1z8hB1 ARG 136 HD2 -0.43 0.18 -0.03 -0.04 3.22 2.90 1z8hB1 ARG 136 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1z8hB1 ARG 137 H 0.00 0.24 -0.11 -0.55 8.46 8.04 1z8hB1 ARG 137 HA 0.11 0.05 0.34 -0.75 4.34 4.09 1z8hB1 ARG 137 HB2 0.09 0.04 0.12 -0.04 1.90 2.10 1z8hB1 ARG 137 HB3 0.04 0.03 0.12 -0.04 1.80 1.95 1z8hB1 ARG 137 HG2 0.05 0.01 -0.24 -0.04 1.67 1.45 1z8hB1 ARG 137 HG3 0.32 -0.04 0.00 -0.04 1.67 1.91 1z8hB1 ARG 137 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 1z8hB1 ARG 137 HD3 0.07 0.03 -0.01 -0.04 3.22 3.27 1z8hB1 ARG 138 H -0.01 0.20 -0.10 -0.55 8.46 8.00 1z8hB1 ARG 138 HA -0.05 0.04 0.49 -0.75 4.34 4.06 1z8hB1 ARG 138 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 1z8hB1 ARG 138 HB3 -0.02 0.13 0.13 -0.04 1.80 2.01 1z8hB1 ARG 138 HG2 -0.02 0.03 -0.00 -0.04 1.67 1.63 1z8hB1 ARG 138 HG3 -0.03 0.00 -0.23 -0.04 1.67 1.38 1z8hB1 ARG 138 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 1z8hB1 ARG 138 HD3 -0.05 -0.10 0.08 -0.04 3.22 3.12 1z8hB1 ARG 139 H -0.02 0.50 -0.12 -0.55 8.46 8.27 1z8hB1 ARG 139 HA -0.02 0.02 0.47 -0.75 4.34 4.06 1z8hB1 ARG 139 HB2 -0.00 0.11 0.10 -0.04 1.90 2.06 1z8hB1 ARG 139 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 1z8hB1 ARG 139 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1z8hB1 ARG 139 HG3 -0.01 0.11 -0.00 -0.04 1.67 1.73 1z8hB1 ARG 139 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1z8hB1 ARG 139 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1z8hB1 THR 140 H -0.03 0.61 -0.17 -0.55 8.28 8.14 1z8hB1 THR 140 HA -0.01 -0.02 0.39 -0.75 4.39 3.99 1z8hB1 THR 140 HB -0.09 0.14 0.15 -0.04 4.32 4.48 1z8hB1 THR 140 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 1z8hB1 ILE 141 H -0.21 0.57 -0.02 -0.55 8.25 8.04 1z8hB1 ILE 141 HA -0.35 0.00 0.49 -0.75 4.18 3.57 1z8hB1 ILE 141 HB -0.17 0.09 0.17 -0.04 1.89 1.94 1z8hB1 ILE 141 HG12 -0.59 -0.04 0.01 -0.04 1.49 0.83 1z8hB1 ILE 141 HG13 -0.71 0.04 0.03 -0.04 1.21 0.53 1z8hB1 ILE 141 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.65 1z8hB1 ILE 141 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 1z8hB1 ASP 142 H -0.09 0.56 -0.13 -0.55 8.40 8.20 1z8hB1 ASP 142 HA -0.06 0.03 0.46 -0.75 4.63 4.31 1z8hB1 ASP 142 HB2 -0.04 0.10 0.19 -0.04 2.71 2.92 1z8hB1 ASP 142 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 1z8hB1 LEU 143 H -0.05 0.55 -0.16 -0.55 8.37 8.17 1z8hB1 LEU 143 HA -0.02 -0.00 0.44 -0.75 4.35 4.01 1z8hB1 LEU 143 HB2 0.00 0.02 0.13 -0.04 1.64 1.75 1z8hB1 LEU 143 HB3 -0.01 0.12 0.21 -0.04 1.64 1.92 1z8hB1 LEU 143 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 1z8hB1 LEU 143 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1z8hB1 LEU 143 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1z8hB1 SER 144 H -0.07 0.64 -0.04 -0.55 8.46 8.45 1z8hB1 SER 144 HA 0.02 -0.02 0.44 -0.75 4.49 4.18 1z8hB1 SER 144 HB2 -0.08 0.08 0.18 -0.04 3.95 4.10 1z8hB1 SER 144 HB3 -0.09 0.12 0.16 -0.04 3.93 4.08 1z8hB1 GLN 145 H -0.07 0.54 -0.19 -0.55 8.47 8.20 1z8hB1 GLN 145 HA -0.09 0.01 0.52 -0.75 4.36 4.04 1z8hB1 GLN 145 HB2 -0.06 0.03 0.13 -0.04 2.15 2.21 1z8hB1 GLN 145 HB3 -0.06 0.12 0.13 -0.04 2.02 2.16 1z8hB1 GLN 146 H -0.07 0.42 -0.19 -0.55 8.47 8.09 1z8hB1 GLN 146 HA -0.07 0.02 0.56 -0.75 4.36 4.12 1z8hB1 GLN 146 HB2 -0.04 0.13 0.22 -0.04 2.15 2.42 1z8hB1 GLN 146 HB3 -0.04 -0.08 0.06 -0.04 2.02 1.92 1z8hB1 GLN 146 HG2 -0.04 0.25 0.11 -0.04 2.40 2.67 1z8hB1 GLN 146 HG3 -0.02 -0.10 0.02 -0.04 2.39 2.25 1z8hB1 GLN 146 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1z8hB1 GLN 146 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 1z8hB1 LEU 147 H -0.12 0.52 -0.06 -0.55 8.37 8.16 1z8hB1 LEU 147 HA -0.15 -0.01 0.46 -0.75 4.35 3.89 1z8hB1 LEU 147 HB2 -0.24 0.13 0.21 -0.04 1.64 1.69 1z8hB1 LEU 147 HB3 -0.21 0.01 0.02 -0.04 1.64 1.41 1z8hB1 LEU 147 HG -0.04 0.13 -0.03 -0.04 1.64 1.66 1z8hB1 LEU 147 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 1z8hB1 LEU 147 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1z8hB1 ALA 148 H -0.49 0.61 -0.04 -0.55 8.40 7.94 1z8hB1 ALA 148 HA -0.76 0.03 0.34 -0.75 4.34 3.19 1z8hB1 ALA 148 HB3 -0.27 0.02 0.10 -0.04 1.41 1.21 1z8hB1 LEU 149 H -0.16 0.50 -0.18 -0.55 8.37 7.98 1z8hB1 LEU 149 HA -0.07 0.02 0.50 -0.75 4.35 4.05 1z8hB1 LEU 149 HB2 -0.07 0.06 0.16 -0.04 1.64 1.75 1z8hB1 LEU 149 HB3 -0.07 0.09 0.16 -0.04 1.64 1.79 1z8hB1 VAL 150 H -0.11 0.50 -0.12 -0.55 8.24 7.97 1z8hB1 VAL 150 HA -0.04 -0.01 0.37 -0.75 4.13 3.70 1z8hB1 VAL 150 HB -0.09 0.15 0.17 -0.04 2.12 2.31 1z8hB1 VAL 150 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1z8hB1 VAL 150 HG23 -0.04 0.03 0.07 -0.04 0.95 0.98 1z8hB1 CYS 151 H -0.14 0.55 -0.16 -0.55 8.50 8.20 1z8hB1 CYS 151 HA 0.00 0.00 0.30 -0.75 4.58 4.13 1z8hB1 CYS 151 HB2 -0.15 -0.01 0.13 -0.04 2.97 2.90 1z8hB1 CYS 151 HB3 0.08 0.31 -0.02 -0.04 2.97 3.30 1z8hB1 GLN 152 H -0.05 0.61 -0.13 -0.55 8.47 8.35 1z8hB1 GLN 152 HA 0.02 0.01 0.45 -0.75 4.36 4.09 1z8hB1 GLN 152 HB2 -0.02 0.03 0.15 -0.04 2.15 2.28 1z8hB1 GLN 152 HB3 -0.02 0.08 0.17 -0.04 2.02 2.21 1z8hB1 GLN 152 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 1z8hB1 GLN 152 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1z8hB1 GLN 152 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 1z8hB1 GLN 152 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1z8hB1 ASP 153 H -0.02 0.55 -0.10 -0.55 8.40 8.29 1z8hB1 ASP 153 HA 0.00 -0.02 0.43 -0.75 4.63 4.29 1z8hB1 ASP 153 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 1z8hB1 ASP 153 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 1z8hB1 LEU 154 H 0.01 0.32 -0.46 -0.55 8.37 7.69 1z8hB1 LEU 154 HA 0.02 0.14 0.73 -0.75 4.35 4.49 1z8hB1 LEU 154 HB2 0.02 -0.00 0.01 -0.04 1.64 1.63 1z8hB1 LEU 154 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1z8hB1 LEU 154 HG 0.00 0.09 -0.08 -0.04 1.64 1.62 1z8hB1 LEU 154 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.74 1z8hB1 LEU 154 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1z8hB1 ASP 155 H 0.03 0.33 -0.30 -0.55 8.40 7.91 1z8hB1 ASP 155 HA 0.05 -0.03 0.30 -0.75 4.63 4.20 1z8hB1 ASP 155 HB2 0.04 0.08 -0.27 -0.04 2.71 2.52 1z8hB1 ASP 155 HB3 0.04 -0.05 0.26 -0.04 2.70 2.92 1z8hB1 VAL 156 H 0.07 0.45 -0.18 -0.55 8.24 8.04 1z8hB1 VAL 156 HA 0.12 0.24 0.83 -0.75 4.13 4.56 1z8hB1 VAL 156 HB 0.09 -0.14 0.04 -0.04 2.12 2.08 1z8hB1 VAL 156 HG13 0.19 0.05 -0.22 -0.04 0.97 0.95 1z8hB1 VAL 156 HG23 0.07 0.02 -0.11 -0.04 0.95 0.90 1z8hB1 PRO 157 HA 0.29 -0.01 0.50 -0.51 4.44 4.71 1z8hB1 PRO 157 HB2 0.20 -0.04 0.05 -0.04 2.28 2.45 1z8hB1 PRO 157 HB3 0.21 -0.07 0.07 -0.04 2.02 2.19 1z8hB1 PRO 157 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 1z8hB1 PRO 157 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1z8hB1 PRO 157 HD2 0.16 0.28 0.35 -0.04 3.68 4.43 1z8hB1 PRO 157 HD3 0.11 0.32 0.28 -0.04 3.65 4.32 1z8hB1 TYR 158 H 0.43 0.19 0.18 -0.55 8.29 8.53 1z8hB1 TYR 158 HA 0.12 0.20 0.85 -0.75 4.56 4.98 1z8hB1 TYR 158 HB2 0.06 0.13 -0.06 -0.04 3.06 3.15 1z8hB1 TYR 158 HB3 0.04 -0.04 0.12 -0.04 2.98 3.05 1z8hB1 TYR 158 HD2 -0.04 0.05 -0.12 -0.04 7.15 7.00 1z8hB1 TYR 158 HE2 -0.11 -0.01 -0.11 -0.04 6.85 6.58 1z8hB1 LEU 159 H -0.69 0.28 0.16 -0.55 8.37 7.58 1z8hB1 LEU 159 HA -0.83 0.17 0.85 -0.75 4.35 3.78 1z8hB1 LEU 159 HB2 -3.10 0.04 -0.01 -0.04 1.64 -1.47 1z8hB1 LEU 159 HB3 -1.15 -0.01 0.15 -0.04 1.64 0.59 1z8hB1 LEU 159 HG -0.83 -0.10 -0.41 -0.04 1.64 0.26 1z8hB1 LEU 159 HD13 -1.00 0.00 -0.06 -0.04 0.93 -0.16 1z8hB1 LEU 159 HD23 -0.72 0.01 -0.17 -0.04 0.89 -0.03 1z8hB1 ASP 160 H -0.41 0.26 0.10 -0.55 8.40 7.81 1z8hB1 ASP 160 HA -0.45 0.09 0.97 -0.75 4.63 4.48 1z8hB1 ASP 160 HB2 -0.10 0.07 0.07 -0.04 2.71 2.71 1z8hB1 ASP 160 HB3 -0.16 0.05 0.20 -0.04 2.70 2.74 1z8hB1 VAL 161 H -0.47 0.27 0.07 -0.55 8.24 7.56 1z8hB1 VAL 161 HA -0.52 0.19 0.61 -0.75 4.13 3.65 1z8hB1 VAL 161 HB -1.05 -0.03 0.02 -0.04 2.12 1.02 1z8hB1 VAL 161 HG13 -1.15 0.02 -0.13 -0.04 0.97 -0.33 1z8hB1 VAL 161 HG23 -0.74 0.01 -0.20 -0.04 0.95 -0.03 1z8hB1 PHE 162 H -0.13 0.05 -0.17 -0.55 8.34 7.55 1z8hB1 PHE 162 HA -0.34 0.02 0.20 -0.75 4.62 3.75 1z8hB1 PHE 162 HB2 -0.18 0.10 0.06 -0.04 3.15 3.09 1z8hB1 PHE 162 HB3 -0.15 0.04 0.04 -0.04 3.06 2.95 1z8hB1 PHE 162 HD2 -0.09 0.11 -0.33 -0.04 7.28 6.92 1z8hB1 PHE 162 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.16 1z8hB1 PHE 162 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1z8hB1 PRO 163 HA -0.01 0.06 0.34 -0.51 4.44 4.32 1z8hB1 PRO 163 HB2 -0.09 0.08 -0.00 -0.04 2.28 2.23 1z8hB1 PRO 163 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1z8hB1 PRO 163 HG2 -0.06 0.11 0.02 -0.04 2.03 2.05 1z8hB1 PRO 163 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1z8hB1 PRO 163 HD2 -0.13 0.20 -0.31 -0.04 3.68 3.41 1z8hB1 PRO 163 HD3 0.04 0.03 0.03 -0.04 3.65 3.71 1z8hB1 LEU 164 H -0.22 0.18 -0.38 -0.55 8.37 7.40 1z8hB1 LEU 164 HA -0.14 0.11 0.29 -0.75 4.35 3.85 1z8hB1 LEU 164 HB2 -0.29 0.05 -0.01 -0.04 1.64 1.35 1z8hB1 LEU 164 HB3 -0.17 -0.00 0.10 -0.04 1.64 1.53 1z8hB1 LEU 164 HG -0.14 -0.06 -0.05 -0.04 1.64 1.35 1z8hB1 LEU 164 HD13 -0.24 -0.03 0.01 -0.04 0.93 0.63 1z8hB1 LEU 164 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 1z8hB1 LEU 165 H -0.40 0.37 -0.35 -0.55 8.37 7.44 1z8hB1 LEU 165 HA -0.27 0.07 0.90 -0.75 4.35 4.29 1z8hB1 LEU 165 HB2 -0.83 0.10 0.05 -0.04 1.64 0.92 1z8hB1 LEU 165 HB3 -1.06 -0.16 0.13 -0.04 1.64 0.52 1z8hB1 LEU 165 HG -0.68 0.12 -0.14 -0.04 1.64 0.90 1z8hB1 LEU 165 HD13 -1.60 -0.03 -0.05 -0.04 0.93 -0.79 1z8hB1 LEU 165 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.49 1z8hB1 GLU 166 H -0.26 0.42 -0.14 -0.55 8.60 8.07 1z8hB1 GLU 166 HA -0.18 -0.02 0.74 -0.75 4.29 4.08 1z8hB1 GLU 166 HB2 -0.12 0.23 0.15 -0.04 2.09 2.31 1z8hB1 GLU 166 HB3 -0.08 -0.00 0.09 -0.04 1.99 1.95 1z8hB1 GLU 166 HG2 -0.33 -0.11 0.02 -0.04 2.34 1.88 1z8hB1 GLU 166 HG3 -0.50 0.20 -0.02 -0.04 2.34 1.97 1z8hB1 LYS 167 H -0.05 0.04 0.11 -0.55 8.42 7.97 1z8hB1 LYS 167 HA 0.06 0.10 0.29 -0.75 4.32 4.02 1z8hB1 PRO 168 HA 0.08 0.00 0.24 -0.51 4.44 4.26 1z8hB1 PRO 168 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 1z8hB1 PRO 168 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1z8hB1 PRO 168 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 1z8hB1 PRO 168 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1z8hB1 PRO 168 HD2 -0.03 0.13 -0.03 -0.04 3.68 3.71 1z8hB1 PRO 168 HD3 -0.02 0.16 0.39 -0.04 3.65 4.14 1z8hB1 SER 169 H -0.00 0.59 0.10 -0.55 8.46 8.61 1z8hB1 SER 169 HA 0.02 0.04 0.44 -0.75 4.49 4.24 1z8hB1 SER 169 HB2 -0.05 0.32 0.09 -0.04 3.95 4.27 1z8hB1 SER 169 HB3 -0.01 0.12 -0.43 -0.04 3.93 3.57 1z8hB1 VAL 170 H 0.07 0.19 0.16 -0.55 8.24 8.10 1z8hB1 VAL 170 HA 0.15 0.19 0.49 -0.75 4.13 4.21 1z8hB1 VAL 170 HB 0.03 -0.06 0.08 -0.04 2.12 2.12 1z8hB1 VAL 170 HG13 -0.01 0.05 0.04 -0.04 0.97 1.00 1z8hB1 VAL 170 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 1z8hB1 TRP 171 H 0.22 0.16 -0.34 -0.55 7.97 7.47 1z8hB1 TRP 171 HA -0.12 -0.11 0.28 -0.75 4.62 3.92 1z8hB1 TRP 171 HB2 -0.16 0.00 0.14 -0.04 3.23 3.17 1z8hB1 TRP 171 HB3 -0.16 0.30 0.13 -0.04 3.23 3.45 1z8hB1 TRP 171 HD1 -0.19 -0.03 -0.20 -0.04 7.22 6.76 1z8hB1 TRP 171 HE1 -0.28 0.49 -0.01 -0.04 10.20 10.36 1z8hB1 TRP 171 HE3 -0.21 0.08 -0.01 -0.04 7.59 7.40 1z8hB1 TRP 171 HZ2 -2.08 -0.01 -0.04 -0.04 7.44 5.26 1z8hB1 TRP 171 HZ3 -0.26 -0.03 -0.22 -0.04 7.13 6.59 1z8hB1 TRP 171 HH2 -0.50 -0.02 -0.03 -0.04 7.19 6.59 1z8hB1 LEU 172 H 0.16 0.27 -0.18 -0.55 8.37 8.08 1z8hB1 LEU 172 HA -0.02 0.09 0.29 -0.75 4.35 3.96 1z8hB1 LEU 172 HB2 -0.11 0.04 0.02 -0.04 1.64 1.55 1z8hB1 LEU 172 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.50 1z8hB1 LEU 172 HG 0.15 0.11 -0.01 -0.04 1.64 1.85 1z8hB1 LEU 172 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 1z8hB1 LEU 172 HD23 0.14 -0.02 -0.20 -0.04 0.89 0.77 1z8hB1 HIS 173 H 0.02 0.21 -0.26 -0.55 8.41 7.84 1z8hB1 HIS 173 HA -0.02 0.08 0.54 -0.75 4.63 4.48 1z8hB1 HIS 173 HB2 -0.02 0.08 0.13 -0.04 3.26 3.41 1z8hB1 HIS 173 HB3 -0.02 0.00 -0.00 -0.04 3.20 3.14 1z8hB1 HIS 173 HD2 0.00 0.25 -0.01 -0.04 6.97 7.17 1z8hB1 HIS 173 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1z8hB1 GLU 174 H 0.00 0.67 -0.04 -0.55 8.60 8.69 1z8hB1 GLU 174 HA -0.03 0.08 0.42 -0.75 4.29 4.01 1z8hB1 GLU 174 HB2 -0.20 0.10 0.12 -0.04 2.09 2.07 1z8hB1 GLU 174 HB3 -0.12 -0.11 0.08 -0.04 1.99 1.80 1z8hB1 GLU 174 HG2 -0.02 0.09 0.02 -0.04 2.34 2.38 1z8hB1 GLU 174 HG3 -0.02 0.19 -0.01 -0.04 2.34 2.47 1z8hB1 ALA 175 H -0.20 0.46 -0.27 -0.55 8.40 7.85 1z8hB1 ALA 175 HA -0.16 0.21 -0.06 -0.75 4.34 3.58 1z8hB1 ALA 175 HB3 -0.22 0.01 -0.37 -0.04 1.41 0.79 1z8hB1 LYS 176 H -0.05 0.50 -0.26 -0.55 8.42 8.05 1z8hB1 LYS 176 HA -0.00 -0.03 0.34 -0.75 4.32 3.88 1z8hB1 LYS 176 HB2 -0.03 0.07 0.14 -0.04 1.87 2.00 1z8hB1 LYS 176 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 1z8hB1 LYS 176 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 1z8hB1 LYS 176 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 1z8hB1 LYS 176 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1z8hB1 LYS 176 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1z8hB1 LYS 176 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1z8hB1 LYS 176 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1z8hB1 ALA 177 H -0.01 0.39 -0.29 -0.55 8.40 7.94 1z8hB1 ALA 177 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1z8hB1 ALA 177 HB3 0.00 -0.02 0.08 -0.04 1.41 1.44 1z8hB1 ASN 178 H -0.03 0.29 -0.32 -0.55 8.53 7.92 1z8hB1 ASN 178 HA -0.00 0.08 0.66 -0.75 4.76 4.74 1z8hB1 ASN 178 HB2 -0.02 -0.05 0.12 -0.04 2.88 2.89 1z8hB1 ASN 178 HB3 -0.03 0.05 0.34 -0.04 2.79 3.11 1z8hB1 ASN 178 HD21 0.06 -0.13 0.03 -0.04 7.03 6.96 1z8hB1 ASN 178 HD22 0.05 0.57 0.16 -0.04 7.74 8.47 1z8hB1 ASP 179 H -0.01 0.08 0.23 -0.55 8.40 8.16 1z8hB1 ASP 179 HA 0.01 0.31 0.94 -0.75 4.63 5.15 1z8hB1 ASP 179 HB2 0.04 0.01 0.19 -0.04 2.71 2.91 1z8hB1 ASP 179 HB3 0.05 0.07 -0.04 -0.04 2.70 2.73 1z8hB1 GLY 180 H -0.02 0.70 0.03 -0.55 8.43 8.60 1z8hB1 GLY 180 HA2 0.02 0.02 0.18 -0.51 4.01 3.72 1z8hB1 GLY 180 HA3 0.04 0.10 0.56 -0.51 4.01 4.20 1z8hB1 VAL 181 H -0.14 -0.10 -0.36 -0.55 8.24 7.09 1z8hB1 VAL 181 HA -0.37 0.25 1.00 -0.75 4.13 4.25 1z8hB1 VAL 181 HB -0.94 -0.03 -0.03 -0.04 2.12 1.09 1z8hB1 VAL 181 HG13 -0.98 -0.02 -0.10 -0.04 0.97 -0.18 1z8hB1 VAL 181 HG23 -0.31 0.06 -0.18 -0.04 0.95 0.48 1z8hB1 HIS 182 H -0.16 -0.01 0.11 -0.55 8.41 7.80 1z8hB1 HIS 182 HA 0.04 0.20 0.72 -0.75 4.63 4.84 1z8hB1 HIS 182 HB2 -0.01 -0.07 0.05 -0.04 3.26 3.20 1z8hB1 HIS 182 HB3 0.08 0.45 -0.10 -0.04 3.20 3.58 1z8hB1 HIS 182 HD2 0.12 0.02 -0.16 -0.04 6.97 6.90 1z8hB1 HIS 182 HE1 -0.08 0.04 -0.04 -0.04 7.75 7.63 1z8hB1 PRO 183 HA -0.32 0.08 0.26 -0.51 4.44 3.96 1z8hB1 PRO 183 HB2 -0.69 -0.19 0.09 -0.04 2.28 1.44 1z8hB1 PRO 183 HB3 -1.03 0.21 0.13 -0.04 2.02 1.30 1z8hB1 PRO 183 HG2 -1.86 0.00 -0.12 -0.04 2.03 0.01 1z8hB1 PRO 183 HG3 -3.66 0.05 -0.02 -0.04 2.03 -1.64 1z8hB1 PRO 183 HD2 -0.46 0.12 0.16 -0.04 3.68 3.46 1z8hB1 PRO 183 HD3 -1.00 0.27 0.20 -0.04 3.65 3.07 1z8hB1 GLN 184 H -0.18 -0.06 0.03 -0.55 8.47 7.72 1z8hB1 GLN 184 HA 0.07 0.39 0.53 -0.75 4.36 4.60 1z8hB1 GLN 184 HB2 -0.02 -0.12 0.15 -0.04 2.15 2.12 1z8hB1 GLN 184 HB3 0.01 0.01 0.26 -0.04 2.02 2.26 1z8hB1 GLN 184 HG2 -0.00 0.24 0.00 -0.04 2.40 2.59 1z8hB1 GLN 184 HG3 -0.04 -0.07 -0.37 -0.04 2.39 1.86 1z8hB1 GLN 184 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1z8hB1 GLN 184 HE22 -0.05 0.02 0.05 -0.04 7.69 7.66 1z8hB1 ALA 185 H 0.03 0.26 0.19 -0.55 8.40 8.34 1z8hB1 ALA 185 HA 0.12 0.06 0.14 -0.75 4.34 3.91 1z8hB1 ALA 185 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1z8hB1 GLY 186 H 0.02 0.08 -0.10 -0.55 8.43 7.88 1z8hB1 GLY 186 HA2 0.04 0.16 0.38 -0.51 4.01 4.09 1z8hB1 GLY 186 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 1z8hB1 GLY 187 H -0.05 0.06 -0.29 -0.55 8.43 7.60 1z8hB1 GLY 187 HA2 0.14 0.02 0.41 -0.51 4.01 4.07 1z8hB1 GLY 187 HA3 -0.23 0.06 0.23 -0.51 4.01 3.56 1z8hB1 TYR 188 H 0.02 0.49 -0.13 -0.55 8.29 8.12 1z8hB1 TYR 188 HA 0.40 0.03 0.50 -0.75 4.56 4.73 1z8hB1 TYR 188 HB2 0.04 0.09 -0.07 -0.04 3.06 3.08 1z8hB1 TYR 188 HB3 0.09 -0.00 -0.47 -0.04 2.98 2.56 1z8hB1 TYR 188 HD2 0.13 -0.00 -0.12 -0.04 7.15 7.12 1z8hB1 TYR 188 HE2 0.14 0.20 -0.12 -0.04 6.85 7.03 1z8hB1 THR 189 H 0.17 0.37 -0.35 -0.55 8.28 7.92 1z8hB1 THR 189 HA 0.12 0.07 0.45 -0.75 4.39 4.28 1z8hB1 THR 189 HB 0.08 0.06 0.16 -0.04 4.32 4.58 1z8hB1 THR 189 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1z8hB1 GLU 190 H 0.14 0.35 -0.19 -0.55 8.60 8.35 1z8hB1 GLU 190 HA 0.03 0.08 0.38 -0.75 4.29 4.03 1z8hB1 GLU 190 HB2 0.12 0.06 0.23 -0.04 2.09 2.46 1z8hB1 GLU 190 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1z8hB1 GLU 190 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 1z8hB1 GLU 190 HG3 0.06 0.17 0.13 -0.04 2.34 2.66 1z8hB1 PHE 191 H 0.28 0.31 -0.23 -0.55 8.34 8.14 1z8hB1 PHE 191 HA -0.32 0.04 0.33 -0.75 4.62 3.92 1z8hB1 PHE 191 HB2 -0.08 0.03 0.12 -0.04 3.15 3.18 1z8hB1 PHE 191 HB3 0.16 0.05 0.16 -0.04 3.06 3.39 1z8hB1 PHE 191 HD2 -0.82 -0.00 -0.25 -0.04 7.28 6.17 1z8hB1 PHE 191 HE2 -1.17 -0.00 -0.11 -0.04 7.38 6.06 1z8hB1 PHE 191 HZ -0.66 0.09 -0.13 -0.04 7.32 6.58 1z8hB1 ALA 192 H 0.27 0.56 -0.11 -0.55 8.40 8.57 1z8hB1 ALA 192 HA 0.17 -0.02 0.33 -0.75 4.34 4.07 1z8hB1 ALA 192 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 1z8hB1 ARG 193 H 0.05 0.46 -0.33 -0.55 8.46 8.08 1z8hB1 ARG 193 HA 0.02 0.05 0.44 -0.75 4.34 4.09 1z8hB1 ARG 193 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1z8hB1 ARG 193 HB3 -0.01 0.08 0.08 -0.04 1.80 1.91 1z8hB1 ILE 194 H -0.11 0.44 -0.14 -0.55 8.25 7.88 1z8hB1 ILE 194 HA -0.12 0.05 0.49 -0.75 4.18 3.84 1z8hB1 ILE 194 HB -0.44 0.10 0.13 -0.04 1.89 1.63 1z8hB1 ILE 194 HG12 -0.23 -0.04 0.02 -0.04 1.49 1.20 1z8hB1 ILE 194 HG13 -0.20 0.17 0.08 -0.04 1.21 1.22 1z8hB1 ILE 194 HG23 -0.36 -0.03 -0.10 -0.04 0.93 0.40 1z8hB1 ILE 194 HD13 -0.47 -0.03 -0.09 -0.04 0.88 0.25 1z8hB1 VAL 195 H -0.17 0.43 -0.17 -0.55 8.24 7.78 1z8hB1 VAL 195 HA -0.04 -0.03 0.30 -0.75 4.13 3.59 1z8hB1 VAL 195 HB -0.24 0.14 0.11 -0.04 2.12 2.09 1z8hB1 VAL 195 HG13 -0.65 -0.00 -0.17 -0.04 0.97 0.10 1z8hB1 VAL 195 HG23 -0.48 0.01 -0.06 -0.04 0.95 0.38 1z8hB1 GLU 196 H -0.06 0.65 -0.04 -0.55 8.60 8.60 1z8hB1 GLU 196 HA 0.19 0.04 0.41 -0.75 4.29 4.18 1z8hB1 GLU 196 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 1z8hB1 GLU 196 HB3 0.13 -0.01 -0.01 -0.04 1.99 2.06 1z8hB1 GLU 196 HG2 0.20 0.04 -0.00 -0.04 2.34 2.53 1z8hB1 GLU 196 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.23 1z8hB1 ASN 197 H 0.08 0.31 -0.62 -0.55 8.53 7.75 1z8hB1 ASN 197 HA 0.15 0.14 0.73 -0.75 4.76 5.03 1z8hB1 ASN 197 HB2 0.04 0.14 0.13 -0.04 2.88 3.14 1z8hB1 ASN 197 HB3 0.07 -0.11 0.09 -0.04 2.79 2.80 1z8hB1 ASN 197 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.88 1z8hB1 ASN 197 HD22 0.01 0.15 -0.04 -0.04 7.74 7.82 1z8hB1 TRP 198 H 0.36 0.49 -0.27 -0.55 7.97 8.00 1z8hB1 TRP 198 HA 0.05 0.01 0.52 -0.75 4.62 4.45 1z8hB1 TRP 198 HB2 0.00 0.10 0.14 -0.04 3.23 3.43 1z8hB1 TRP 198 HB3 0.20 0.08 0.21 -0.04 3.23 3.68 1z8hB1 TRP 198 HD1 0.05 0.02 0.11 -0.04 7.22 7.36 1z8hB1 TRP 198 HE1 0.05 0.08 -0.04 -0.04 10.20 10.24 1z8hB1 TRP 198 HE3 0.14 0.07 -0.04 -0.04 7.59 7.72 1z8hB1 TRP 198 HZ2 0.08 -0.07 -0.48 -0.04 7.44 6.93 1z8hB1 TRP 198 HZ3 0.18 0.05 -0.10 -0.04 7.13 7.23 1z8hB1 TRP 198 HH2 0.12 0.16 -0.15 -0.04 7.19 7.28 1z8hB1 ASP 199 H 0.29 0.17 0.21 -0.55 8.40 8.53 1z8hB1 ASP 199 HA 0.06 0.13 0.33 -0.75 4.63 4.39 1z8hB1 ASP 199 HB2 -0.01 0.00 0.03 -0.04 2.71 2.69 1z8hB1 ASP 199 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 1z8hB1 ALA 200 H -0.89 0.04 -0.20 -0.55 8.40 6.79 1z8hB1 ALA 200 HA -0.33 0.12 0.34 -0.75 4.34 3.72 1z8hB1 ALA 200 HB3 -1.39 0.01 0.01 -0.04 1.41 0.01 1z8hB1 TRP 201 H -0.26 0.10 -0.37 -0.55 7.97 6.90 1z8hB1 TRP 201 HA 0.10 0.09 0.59 -0.75 4.62 4.64 1z8hB1 TRP 201 HB2 0.35 -0.13 0.03 -0.04 3.23 3.44 1z8hB1 TRP 201 HB3 0.25 0.27 0.15 -0.04 3.23 3.86 1z8hB1 TRP 201 HD1 0.23 0.12 -0.19 -0.04 7.22 7.34 1z8hB1 TRP 201 HE1 0.05 0.04 -0.13 -0.04 10.20 10.12 1z8hB1 TRP 201 HE3 0.29 -0.01 -0.10 -0.04 7.59 7.73 1z8hB1 TRP 201 HZ2 -0.22 0.05 -0.24 -0.04 7.44 6.99 1z8hB1 TRP 201 HZ3 0.22 -0.01 -0.16 -0.04 7.13 7.13 1z8hB1 TRP 201 HH2 0.27 -0.01 -0.18 -0.04 7.19 7.23 1z8hB1 LEU 202 H 0.26 0.68 0.01 -0.55 8.37 8.77 1z8hB1 LEU 202 HA 0.13 0.01 0.39 -0.75 4.35 4.13 1z8hB1 LEU 202 HB2 0.09 -0.03 0.03 -0.04 1.64 1.68 1z8hB1 LEU 202 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 1z8hB1 LEU 202 HG 0.34 0.07 -0.11 -0.04 1.64 1.91 1z8hB1 LEU 202 HD13 0.15 -0.04 -0.24 -0.04 0.93 0.76 1z8hB1 LEU 202 HD23 0.21 0.02 0.02 -0.04 0.89 1.11 1z8hB1 ASN 203 H -0.10 0.51 -0.40 -0.55 8.53 8.00 1z8hB1 ASN 203 HA -0.22 -0.01 0.41 -0.75 4.76 4.19 1z8hB1 ASN 203 HB2 -0.20 0.02 0.08 -0.04 2.88 2.75 1z8hB1 ASN 203 HB3 -0.26 0.19 0.01 -0.04 2.79 2.69 1z8hB1 ASN 203 HD21 -0.42 -0.04 -0.03 -0.04 7.03 6.51 1z8hB1 ASN 203 HD22 -0.37 0.06 -0.03 -0.04 7.74 7.36 1z8hB1 TRP 204 H -0.20 0.40 -0.38 -0.55 7.97 7.24 1z8hB1 TRP 204 HA -0.55 0.10 0.68 -0.75 4.62 4.09 1z8hB1 TRP 204 HB2 -1.35 0.13 0.06 -0.04 3.23 2.03 1z8hB1 TRP 204 HB3 -1.73 -0.06 -0.06 -0.04 3.23 1.33 1z8hB1 TRP 204 HD1 -0.36 0.23 0.08 -0.04 7.22 7.12 1z8hB1 TRP 204 HE1 -0.17 -0.02 -0.05 -0.04 10.20 9.92 1z8hB1 TRP 204 HE3 -0.45 -0.02 -0.04 -0.04 7.59 7.04 1z8hB1 TRP 204 HZ2 -0.08 -0.04 0.03 -0.04 7.44 7.31 1z8hB1 TRP 204 HZ3 -0.13 -0.05 -0.01 -0.04 7.13 6.90 1z8hB1 TRP 204 HH2 -0.06 0.02 0.08 -0.04 7.19 7.19 1z8hB1 PHE 205 H -0.28 0.19 -0.16 -0.55 8.34 7.54 1z8hB1 PHE 205 HA -0.60 0.24 0.65 -0.75 4.62 4.16 1z8hB1 PHE 205 HB2 -0.33 -0.00 -0.05 -0.04 3.15 2.73 1z8hB1 PHE 205 HB3 -0.30 -0.01 -0.02 -0.04 3.06 2.69 1z8hB1 PHE 205 HD2 -1.70 0.09 -0.13 -0.04 7.28 5.49 1z8hB1 PHE 205 HE2 -1.08 -0.03 -0.15 -0.04 7.38 6.07 1z8hB1 PHE 205 HZ -0.43 -0.03 -0.19 -0.04 7.32 6.63