============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 9.105 -5.295 59.958 -99.200 -91.000 TYR 5 0.840 0.862 -1.736 54.214 -99.200 -91.000 TYR 18 0.840 8.668 3.268 72.399 -99.200 -91.000 HIS 23 0.900 9.129 7.718 53.837 -99.200 -91.000 PHE 39 1.000 9.723 28.461 48.362 -99.200 -91.000 TYR 85 0.840 24.989 16.487 53.712 -99.200 -91.000 PHE 87 1.000 20.862 22.164 56.579 -99.200 -91.000 TYR 89 0.840 14.562 17.495 57.586 -99.200 -91.000 PHE 90 1.000 17.201 10.304 61.809 -99.200 -91.000 PHE 95 1.000 5.277 9.068 62.299 -99.200 -91.000 HIS 101 0.900 20.529 11.872 53.620 -99.200 -91.000 PHE 103 1.000 22.617 16.566 48.694 -99.200 -91.000 TRP 117 1.040 11.804 29.677 39.395 -99.200 -91.000 TRP6 117 1.020 13.894 29.440 40.478 -99.200 -91.000 HIS 127 0.900 3.196 29.083 57.477 -99.200 -91.000 PHE 134 1.000 6.635 28.036 54.677 -99.200 -91.000 TYR 144 0.840 21.298 27.159 53.820 -99.200 -91.000 TYR 145 0.840 16.621 34.393 51.151 -99.200 -91.000 HIS 146 0.900 13.964 34.725 55.488 -99.200 -91.000 PHE 148 1.000 23.620 29.630 57.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v8yA1 ARG 11 HA -0.08 0.04 0.20 -0.75 4.34 3.74 1v8yA1 ARG 11 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1v8yA1 ARG 11 HB3 0.05 -0.02 0.14 -0.04 1.80 1.94 1v8yA1 ARG 11 HG2 0.08 -0.02 -0.03 -0.04 1.67 1.66 1v8yA1 ARG 11 HG3 -0.19 -0.01 -0.17 -0.04 1.67 1.26 1v8yA1 ARG 11 HD2 -0.14 0.02 -0.18 -0.04 3.22 2.88 1v8yA1 ARG 11 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1v8yA1 THR 12 H -0.07 0.57 0.33 -0.55 8.28 8.57 1v8yA1 THR 12 HA 0.08 0.14 0.91 -0.75 4.39 4.77 1v8yA1 THR 12 HB 0.04 0.02 0.05 -0.04 4.32 4.38 1v8yA1 THR 12 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 1v8yA1 TYR 13 H 0.28 0.18 0.19 -0.55 8.29 8.39 1v8yA1 TYR 13 HA 0.04 0.17 1.05 -0.75 4.56 5.06 1v8yA1 TYR 13 HB2 0.01 -0.00 0.11 -0.04 3.06 3.14 1v8yA1 TYR 13 HB3 0.02 -0.02 -0.06 -0.04 2.98 2.88 1v8yA1 TYR 13 HD2 0.01 0.01 -0.05 -0.04 7.15 7.09 1v8yA1 TYR 13 HE2 0.01 0.03 -0.09 -0.04 6.85 6.77 1v8yA1 LEU 14 H 0.10 0.67 0.42 -0.55 8.37 9.02 1v8yA1 LEU 14 HA 0.10 0.15 0.80 -0.75 4.35 4.65 1v8yA1 LEU 14 HB2 0.10 0.01 0.01 -0.04 1.64 1.71 1v8yA1 LEU 14 HB3 0.08 -0.02 0.07 -0.04 1.64 1.72 1v8yA1 LEU 14 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 1v8yA1 LEU 14 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.81 1v8yA1 LEU 14 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1v8yA1 TYR 15 H 0.21 0.33 0.24 -0.55 8.29 8.52 1v8yA1 TYR 15 HA 0.06 0.13 0.60 -0.75 4.56 4.60 1v8yA1 TYR 15 HB2 0.04 0.17 -0.14 -0.04 3.06 3.09 1v8yA1 TYR 15 HB3 0.06 -0.12 0.05 -0.04 2.98 2.93 1v8yA1 TYR 15 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.07 1v8yA1 TYR 15 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1v8yA1 ARG 16 H -0.42 0.27 0.10 -0.55 8.46 7.86 1v8yA1 ARG 16 HA -0.16 0.10 0.96 -0.75 4.34 4.48 1v8yA1 ARG 16 HB2 -0.18 -0.01 0.18 -0.04 1.90 1.86 1v8yA1 ARG 16 HB3 -0.16 0.08 0.05 -0.04 1.80 1.73 1v8yA1 ARG 16 HG2 -0.11 0.03 -0.03 -0.04 1.67 1.52 1v8yA1 ARG 16 HG3 -0.04 -0.08 -0.24 -0.04 1.67 1.27 1v8yA1 ARG 16 HD2 -0.11 0.00 -0.02 -0.04 3.22 3.06 1v8yA1 ARG 16 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.04 1v8yA1 GLY 17 H -0.24 0.52 0.25 -0.55 8.43 8.41 1v8yA1 GLY 17 HA2 -0.32 0.20 0.89 -0.51 4.01 4.27 1v8yA1 GLY 17 HA3 -0.07 -0.05 0.40 -0.51 4.01 3.78 1v8yA1 ARG 18 H 0.05 0.09 0.18 -0.55 8.46 8.23 1v8yA1 ARG 18 HA -0.03 0.17 0.55 -0.75 4.34 4.27 1v8yA1 ARG 18 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 1v8yA1 ARG 18 HB3 0.03 -0.07 0.17 -0.04 1.80 1.88 1v8yA1 ARG 18 HG2 -0.01 0.02 -0.19 -0.04 1.67 1.45 1v8yA1 ARG 18 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 1v8yA1 ARG 18 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 1v8yA1 ARG 18 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1v8yA1 ILE 19 H 0.01 0.03 0.09 -0.55 8.25 7.83 1v8yA1 ILE 19 HA -0.10 0.30 1.02 -0.75 4.18 4.64 1v8yA1 ILE 19 HB -0.23 -0.00 0.18 -0.04 1.89 1.79 1v8yA1 ILE 19 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1v8yA1 ILE 19 HG13 -0.05 0.05 -0.35 -0.04 1.21 0.83 1v8yA1 ILE 19 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.79 1v8yA1 ILE 19 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 1v8yA1 LEU 20 H 0.02 0.06 -0.14 -0.55 8.37 7.76 1v8yA1 LEU 20 HA 0.01 0.34 0.63 -0.75 4.35 4.58 1v8yA1 LEU 20 HB2 0.15 0.11 0.07 -0.04 1.64 1.92 1v8yA1 LEU 20 HB3 0.07 0.06 -0.22 -0.04 1.64 1.50 1v8yA1 LEU 20 HG 0.17 -0.18 -0.09 -0.04 1.64 1.50 1v8yA1 LEU 20 HD13 0.25 0.01 -0.45 -0.04 0.93 0.69 1v8yA1 LEU 20 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 1v8yA1 ASN 21 H 0.11 0.55 0.34 -0.55 8.53 8.99 1v8yA1 ASN 21 HA 0.10 0.14 0.99 -0.75 4.76 5.24 1v8yA1 ASN 21 HB2 0.20 -0.10 0.10 -0.04 2.88 3.04 1v8yA1 ASN 21 HB3 0.29 0.10 0.11 -0.04 2.79 3.25 1v8yA1 ASN 21 HD21 -0.00 0.04 -0.11 -0.04 7.03 6.92 1v8yA1 ASN 21 HD22 0.11 -0.03 -0.07 -0.04 7.74 7.71 1v8yA1 LEU 22 H 0.25 0.56 0.37 -0.55 8.37 9.00 1v8yA1 LEU 22 HA 0.12 0.26 1.08 -0.75 4.35 5.06 1v8yA1 LEU 22 HB2 0.16 -0.01 0.01 -0.04 1.64 1.77 1v8yA1 LEU 22 HB3 0.21 -0.09 0.17 -0.04 1.64 1.88 1v8yA1 LEU 22 HG 0.07 -0.02 -0.22 -0.04 1.64 1.43 1v8yA1 LEU 22 HD13 0.08 0.04 -0.01 -0.04 0.93 1.00 1v8yA1 LEU 22 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 1v8yA1 ALA 23 H 0.01 0.88 0.44 -0.55 8.40 9.18 1v8yA1 ALA 23 HA -0.16 0.13 1.15 -0.75 4.34 4.71 1v8yA1 ALA 23 HB3 -0.52 -0.01 -0.12 -0.04 1.41 0.71 1v8yA1 LEU 24 H -0.14 0.76 0.35 -0.55 8.37 8.78 1v8yA1 LEU 24 HA -0.00 0.29 0.98 -0.75 4.35 4.87 1v8yA1 LEU 24 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 1v8yA1 LEU 24 HB3 0.00 0.09 -0.05 -0.04 1.64 1.65 1v8yA1 LEU 24 HG -0.00 -0.08 -0.25 -0.04 1.64 1.28 1v8yA1 LEU 24 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 1v8yA1 LEU 24 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 1v8yA1 GLU 25 H 0.05 0.76 0.06 -0.55 8.60 8.92 1v8yA1 GLU 25 HA -0.01 0.23 0.93 -0.75 4.29 4.69 1v8yA1 GLU 25 HB2 -0.03 -0.02 -0.06 -0.04 2.09 1.94 1v8yA1 GLU 25 HB3 0.02 -0.06 0.19 -0.04 1.99 2.10 1v8yA1 GLU 25 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1v8yA1 GLU 25 HG3 -0.03 0.10 0.05 -0.04 2.34 2.42 1v8yA1 GLY 26 H 0.03 0.24 -0.05 -0.55 8.43 8.10 1v8yA1 GLY 26 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1v8yA1 GLY 26 HA3 0.08 0.02 0.56 -0.51 4.01 4.16 1v8yA1 ARG 27 H 0.12 0.14 0.27 -0.55 8.46 8.44 1v8yA1 ARG 27 HA -0.04 0.16 0.69 -0.75 4.34 4.41 1v8yA1 ARG 27 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 1v8yA1 ARG 27 HB3 -0.18 -0.00 0.12 -0.04 1.80 1.70 1v8yA1 ARG 27 HG2 -0.14 0.01 0.12 -0.04 1.67 1.63 1v8yA1 ARG 27 HG3 -0.14 -0.02 0.03 -0.04 1.67 1.50 1v8yA1 ARG 27 HD2 -0.49 0.03 -0.44 -0.04 3.22 2.28 1v8yA1 ARG 27 HD3 -0.29 -0.01 -0.03 -0.04 3.22 2.85 1v8yA1 TYR 28 H 0.30 0.33 -0.01 -0.55 8.29 8.37 1v8yA1 TYR 28 HA 0.00 0.12 0.69 -0.75 4.56 4.62 1v8yA1 TYR 28 HB2 -0.01 0.02 0.10 -0.04 3.06 3.13 1v8yA1 TYR 28 HB3 0.01 0.12 -0.04 -0.04 2.98 3.02 1v8yA1 TYR 28 HD2 0.00 0.09 0.12 -0.04 7.15 7.32 1v8yA1 TYR 28 HE2 -0.00 -0.01 0.03 -0.04 6.85 6.83 1v8yA1 GLU 29 H 0.09 0.18 0.23 -0.55 8.60 8.55 1v8yA1 GLU 29 HA 0.05 0.19 0.81 -0.75 4.29 4.58 1v8yA1 GLU 29 HB2 0.06 -0.02 0.20 -0.04 2.09 2.29 1v8yA1 GLU 29 HB3 0.05 -0.00 0.07 -0.04 1.99 2.06 1v8yA1 GLU 29 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1v8yA1 GLU 29 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1v8yA1 ILE 30 H 0.04 0.75 0.32 -0.55 8.25 8.82 1v8yA1 ILE 30 HA 0.12 0.41 1.14 -0.75 4.18 5.09 1v8yA1 ILE 30 HB -0.02 -0.08 -0.07 -0.04 1.89 1.68 1v8yA1 ILE 30 HG12 0.04 0.12 -0.27 -0.04 1.49 1.34 1v8yA1 ILE 30 HG13 0.07 -0.06 -0.68 -0.04 1.21 0.50 1v8yA1 ILE 30 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.58 1v8yA1 ILE 30 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1v8yA1 VAL 31 H 0.12 0.80 0.39 -0.55 8.24 8.99 1v8yA1 VAL 31 HA 0.13 0.32 1.19 -0.75 4.13 5.01 1v8yA1 VAL 31 HB 0.15 -0.06 0.14 -0.04 2.12 2.32 1v8yA1 VAL 31 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 1v8yA1 VAL 31 HG23 0.32 0.00 -0.09 -0.04 0.95 1.14 1v8yA1 GLU 32 H 0.11 0.54 0.30 -0.55 8.60 9.00 1v8yA1 GLU 32 HA 0.07 0.01 0.68 -0.75 4.29 4.29 1v8yA1 GLU 32 HB2 0.13 -0.07 0.13 -0.04 2.09 2.24 1v8yA1 GLU 32 HB3 0.09 0.04 -0.02 -0.04 1.99 2.07 1v8yA1 GLU 32 HG2 0.07 0.01 -0.07 -0.04 2.34 2.31 1v8yA1 GLU 32 HG3 0.08 0.03 -0.10 -0.04 2.34 2.31 1v8yA1 HIS 33 H 0.13 0.21 0.16 -0.55 8.41 8.37 1v8yA1 HIS 33 HA 0.04 0.28 0.88 -0.75 4.63 5.08 1v8yA1 HIS 33 HB2 0.02 -0.01 -0.24 -0.04 3.26 2.99 1v8yA1 HIS 33 HB3 0.00 -0.15 0.03 -0.04 3.20 3.04 1v8yA1 HIS 33 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.90 1v8yA1 HIS 33 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1v8yA1 LYS 34 H -0.22 0.23 0.16 -0.55 8.42 8.04 1v8yA1 LYS 34 HA 0.06 0.06 0.47 -0.75 4.32 4.16 1v8yA1 LYS 34 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.88 1v8yA1 LYS 34 HB3 0.03 0.15 0.15 -0.04 1.79 2.08 1v8yA1 LYS 34 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 1v8yA1 LYS 34 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.37 1v8yA1 LYS 34 HD2 -0.05 -0.05 0.07 -0.04 1.69 1.62 1v8yA1 LYS 34 HD3 -0.01 0.13 0.05 -0.04 1.68 1.81 1v8yA1 LYS 34 HE2 -0.04 0.05 0.04 -0.04 2.99 3.00 1v8yA1 LYS 34 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.95 1v8yA1 PRO 35 HA 0.07 -0.01 0.74 -0.51 4.44 4.74 1v8yA1 PRO 35 HB2 0.17 0.05 0.14 -0.04 2.28 2.59 1v8yA1 PRO 35 HB3 0.11 0.00 0.23 -0.04 2.02 2.31 1v8yA1 PRO 35 HG2 0.06 -0.02 0.11 -0.04 2.03 2.13 1v8yA1 PRO 35 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 1v8yA1 PRO 35 HD2 0.05 0.09 0.29 -0.04 3.68 4.07 1v8yA1 PRO 35 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 1v8yA1 ALA 36 H 0.03 0.72 0.50 -0.55 8.40 9.11 1v8yA1 ALA 36 HA 0.07 0.16 1.07 -0.75 4.34 4.89 1v8yA1 ALA 36 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 1v8yA1 VAL 37 H 0.06 0.59 0.40 -0.55 8.24 8.74 1v8yA1 VAL 37 HA 0.19 0.21 1.04 -0.75 4.13 4.82 1v8yA1 VAL 37 HB 0.14 0.04 0.07 -0.04 2.12 2.33 1v8yA1 VAL 37 HG13 0.12 0.01 -0.12 -0.04 0.97 0.94 1v8yA1 VAL 37 HG23 0.01 0.01 -0.32 -0.04 0.95 0.60 1v8yA1 ALA 38 H 0.20 0.59 0.40 -0.55 8.40 9.04 1v8yA1 ALA 38 HA 0.06 0.34 0.87 -0.75 4.34 4.86 1v8yA1 ALA 38 HB3 0.10 -0.03 -0.10 -0.04 1.41 1.35 1v8yA1 VAL 39 H 0.01 0.69 0.17 -0.55 8.24 8.57 1v8yA1 VAL 39 HA 0.05 0.18 1.11 -0.75 4.13 4.72 1v8yA1 VAL 39 HB -0.04 0.03 0.04 -0.04 2.12 2.11 1v8yA1 VAL 39 HG13 -0.02 -0.01 -0.35 -0.04 0.97 0.55 1v8yA1 VAL 39 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.65 1v8yA1 ILE 40 H -0.04 0.78 0.36 -0.55 8.25 8.80 1v8yA1 ILE 40 HA -0.07 0.11 0.78 -0.75 4.18 4.24 1v8yA1 ILE 40 HB -0.11 0.02 0.22 -0.04 1.89 1.98 1v8yA1 ILE 40 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.39 1v8yA1 ILE 40 HG13 -0.06 -0.02 -0.10 -0.04 1.21 0.99 1v8yA1 ILE 40 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.85 1v8yA1 ILE 40 HD13 -0.15 0.00 -0.12 -0.04 0.88 0.57 1v8yA1 ALA 41 H -0.11 0.24 0.24 -0.55 8.40 8.23 1v8yA1 ALA 41 HA 0.05 0.24 0.99 -0.75 4.34 4.86 1v8yA1 ALA 41 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 1v8yA1 LEU 42 H 0.12 0.30 0.23 -0.55 8.37 8.48 1v8yA1 LEU 42 HA 0.20 0.36 1.04 -0.75 4.35 5.19 1v8yA1 LEU 42 HB2 0.14 -0.02 -0.09 -0.04 1.64 1.64 1v8yA1 LEU 42 HB3 0.13 0.00 0.08 -0.04 1.64 1.82 1v8yA1 LEU 42 HG 0.10 -0.17 -0.18 -0.04 1.64 1.34 1v8yA1 LEU 42 HD13 -0.03 0.05 -0.37 -0.04 0.93 0.54 1v8yA1 LEU 42 HD23 0.25 0.01 -0.04 -0.04 0.89 1.06 1v8yA1 ARG 43 H 0.15 0.71 0.20 -0.55 8.46 8.96 1v8yA1 ARG 43 HA -0.01 0.06 0.70 -0.75 4.34 4.34 1v8yA1 ARG 43 HB2 0.02 0.05 -0.18 -0.04 1.90 1.75 1v8yA1 ARG 43 HB3 -0.67 0.03 0.01 -0.04 1.80 1.13 1v8yA1 ARG 43 HG2 -0.31 0.00 -0.18 -0.04 1.67 1.14 1v8yA1 ARG 43 HG3 -0.11 -0.03 0.07 -0.04 1.67 1.55 1v8yA1 ARG 43 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1v8yA1 ARG 43 HD3 -0.47 0.01 -0.08 -0.04 3.22 2.65 1v8yA1 GLU 44 H -0.04 0.19 0.13 -0.55 8.60 8.33 1v8yA1 GLU 44 HA -0.04 0.06 0.35 -0.75 4.29 3.91 1v8yA1 GLU 44 HB2 -0.18 0.16 -0.03 -0.04 2.09 2.01 1v8yA1 GLU 44 HB3 -0.08 0.02 0.21 -0.04 1.99 2.09 1v8yA1 GLU 44 HG2 -0.08 0.02 0.05 -0.04 2.34 2.29 1v8yA1 GLU 44 HG3 -0.14 -0.07 -0.13 -0.04 2.34 1.95 1v8yA1 GLY 45 H 0.02 0.05 -0.27 -0.55 8.43 7.69 1v8yA1 GLY 45 HA2 0.06 0.03 0.27 -0.51 4.01 3.85 1v8yA1 GLY 45 HA3 0.02 0.12 0.47 -0.51 4.01 4.12 1v8yA1 ARG 46 H -0.00 0.51 -0.49 -0.55 8.46 7.93 1v8yA1 ARG 46 HA 0.08 0.08 0.66 -0.75 4.34 4.41 1v8yA1 ARG 46 HB2 0.06 0.09 -0.01 -0.04 1.90 2.00 1v8yA1 ARG 46 HB3 0.35 -0.05 -0.20 -0.04 1.80 1.85 1v8yA1 ARG 46 HG2 0.06 -0.09 -0.21 -0.04 1.67 1.39 1v8yA1 ARG 46 HG3 -0.04 0.16 -0.12 -0.04 1.67 1.62 1v8yA1 ARG 46 HD2 -0.14 0.01 -0.09 -0.04 3.22 2.96 1v8yA1 ARG 46 HD3 0.14 0.04 -0.25 -0.04 3.22 3.10 1v8yA1 MET 47 H 0.13 0.72 0.28 -0.55 8.47 9.05 1v8yA1 MET 47 HA 0.01 0.28 1.00 -0.75 4.52 5.05 1v8yA1 MET 47 HB2 -0.22 -0.07 0.06 -0.04 2.15 1.89 1v8yA1 MET 47 HB3 -0.43 0.05 0.12 -0.04 2.03 1.74 1v8yA1 MET 47 HG2 -1.19 0.06 -0.25 -0.04 2.63 1.21 1v8yA1 MET 47 HG3 -0.33 0.02 0.11 -0.04 2.56 2.32 1v8yA1 MET 47 HE3 0.04 0.02 -0.08 -0.04 2.10 2.04 1v8yA1 LEU 48 H -0.33 0.48 0.31 -0.55 8.37 8.28 1v8yA1 LEU 48 HA -1.05 0.07 0.63 -0.75 4.35 3.25 1v8yA1 LEU 48 HB2 -1.26 -0.02 0.04 -0.04 1.64 0.36 1v8yA1 LEU 48 HB3 -0.47 -0.06 0.27 -0.04 1.64 1.34 1v8yA1 LEU 48 HG -0.46 0.02 -0.15 -0.04 1.64 1.00 1v8yA1 LEU 48 HD13 -1.26 0.02 -0.08 -0.04 0.93 -0.44 1v8yA1 LEU 48 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 1v8yA1 PHE 49 H -0.14 0.54 0.26 -0.55 8.34 8.44 1v8yA1 PHE 49 HA -0.08 0.18 1.04 -0.75 4.62 5.02 1v8yA1 PHE 49 HB2 -0.03 0.15 0.16 -0.04 3.15 3.39 1v8yA1 PHE 49 HB3 0.00 -0.00 0.17 -0.04 3.06 3.19 1v8yA1 PHE 49 HD2 0.04 0.15 -0.03 -0.04 7.28 7.40 1v8yA1 PHE 49 HE2 0.07 0.06 -0.09 -0.04 7.38 7.38 1v8yA1 PHE 49 HZ 0.08 -0.09 -0.05 -0.04 7.32 7.22 1v8yA1 VAL 50 H 0.14 0.55 0.18 -0.55 8.24 8.55 1v8yA1 VAL 50 HA 0.00 0.34 0.93 -0.75 4.13 4.64 1v8yA1 VAL 50 HB -0.00 0.07 -0.08 -0.04 2.12 2.06 1v8yA1 VAL 50 HG13 -0.08 -0.01 -0.32 -0.04 0.97 0.53 1v8yA1 VAL 50 HG23 0.02 -0.06 -0.43 -0.04 0.95 0.44 1v8yA1 ARG 51 H 0.02 0.60 0.30 -0.55 8.46 8.82 1v8yA1 ARG 51 HA 0.03 0.24 0.83 -0.75 4.34 4.68 1v8yA1 ARG 51 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1v8yA1 ARG 51 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1v8yA1 ARG 51 HG2 0.01 0.22 -0.13 -0.04 1.67 1.72 1v8yA1 ARG 51 HG3 0.02 -0.08 -0.37 -0.04 1.67 1.19 1v8yA1 ARG 51 HD2 -0.01 0.10 -0.09 -0.04 3.22 3.17 1v8yA1 ARG 51 HD3 -0.04 -0.05 -0.13 -0.04 3.22 2.96 1v8yA1 GLN 52 H 0.02 0.37 0.18 -0.55 8.47 8.49 1v8yA1 GLN 52 HA 0.01 0.09 0.57 -0.75 4.36 4.28 1v8yA1 GLN 52 HB2 0.02 0.05 0.13 -0.04 2.15 2.30 1v8yA1 GLN 52 HB3 0.02 0.05 -0.23 -0.04 2.02 1.82 1v8yA1 GLN 52 HG2 0.03 -0.09 -0.13 -0.04 2.40 2.17 1v8yA1 GLN 52 HG3 0.03 0.16 -0.42 -0.04 2.39 2.11 1v8yA1 GLN 52 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 1v8yA1 GLN 52 HE22 0.03 0.11 -0.02 -0.04 7.69 7.77 1v8yA1 MET 53 H 0.02 0.15 0.11 -0.55 8.47 8.20 1v8yA1 MET 53 HA 0.02 0.04 0.34 -0.75 4.52 4.16 1v8yA1 MET 53 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1v8yA1 MET 53 HB3 0.01 0.00 -0.05 -0.04 2.03 1.95 1v8yA1 MET 53 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 1v8yA1 MET 53 HG3 0.01 0.00 0.06 -0.04 2.56 2.59 1v8yA1 MET 53 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1v8yA1 ARG 54 H 0.02 0.36 0.14 -0.55 8.46 8.43 1v8yA1 ARG 54 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1v8yA1 ARG 54 HB2 0.03 0.18 0.34 -0.04 1.90 2.41 1v8yA1 ARG 54 HB3 0.04 -0.15 0.13 -0.04 1.80 1.78 1v8yA1 ARG 54 HG2 0.03 0.27 -0.09 -0.04 1.67 1.84 1v8yA1 ARG 54 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 1v8yA1 ARG 54 HD2 0.05 -0.10 0.03 -0.04 3.22 3.16 1v8yA1 ARG 54 HD3 0.04 0.17 -0.10 -0.04 3.22 3.28 1v8yA1 PRO 55 HA 0.02 0.07 0.42 -0.51 4.44 4.43 1v8yA1 PRO 55 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1v8yA1 PRO 55 HB3 0.02 0.05 0.08 -0.04 2.02 2.12 1v8yA1 PRO 55 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 1v8yA1 PRO 55 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1v8yA1 PRO 55 HD2 0.03 0.16 0.22 -0.04 3.68 4.05 1v8yA1 PRO 55 HD3 0.02 0.18 -0.05 -0.04 3.65 3.76 1v8yA1 ALA 56 H 0.04 0.09 -0.30 -0.55 8.40 7.67 1v8yA1 ALA 56 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1v8yA1 ALA 56 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1v8yA1 VAL 57 H 0.03 0.28 -0.21 -0.55 8.24 7.79 1v8yA1 VAL 57 HA 0.02 0.26 1.00 -0.75 4.13 4.66 1v8yA1 VAL 57 HB 0.03 0.01 0.06 -0.04 2.12 2.17 1v8yA1 VAL 57 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1v8yA1 VAL 57 HG23 0.03 -0.07 0.01 -0.04 0.95 0.88 1v8yA1 GLY 58 H 0.02 0.27 0.04 -0.55 8.43 8.21 1v8yA1 GLY 58 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1v8yA1 GLY 58 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 1v8yA1 LEU 59 H 0.02 0.23 -0.09 -0.55 8.37 7.97 1v8yA1 LEU 59 HA 0.01 0.11 0.46 -0.75 4.35 4.18 1v8yA1 LEU 59 HB2 0.00 -0.09 0.04 -0.04 1.64 1.56 1v8yA1 LEU 59 HB3 0.00 0.18 -0.09 -0.04 1.64 1.69 1v8yA1 LEU 59 HG 0.01 0.09 -0.34 -0.04 1.64 1.36 1v8yA1 LEU 59 HD13 0.01 -0.02 -0.37 -0.04 0.93 0.51 1v8yA1 LEU 59 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1v8yA1 ALA 60 H 0.00 0.21 0.03 -0.55 8.40 8.10 1v8yA1 ALA 60 HA 0.02 0.32 1.01 -0.75 4.34 4.93 1v8yA1 ALA 60 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.30 1v8yA1 PRO 61 HA -0.01 0.08 0.48 -0.51 4.44 4.48 1v8yA1 PRO 61 HB2 0.06 -0.03 -0.43 -0.04 2.28 1.84 1v8yA1 PRO 61 HB3 0.04 0.01 -0.21 -0.04 2.02 1.82 1v8yA1 PRO 61 HG2 0.05 -0.01 -0.12 -0.04 2.03 1.92 1v8yA1 PRO 61 HG3 0.05 0.00 -0.08 -0.04 2.03 1.96 1v8yA1 PRO 61 HD2 0.03 0.17 0.25 -0.04 3.68 4.09 1v8yA1 PRO 61 HD3 0.03 0.13 -0.15 -0.04 3.65 3.62 1v8yA1 LEU 62 H -0.04 0.78 0.32 -0.55 8.37 8.88 1v8yA1 LEU 62 HA 0.01 0.17 0.66 -0.75 4.35 4.43 1v8yA1 LEU 62 HB2 -0.22 0.05 0.15 -0.04 1.64 1.58 1v8yA1 LEU 62 HB3 -0.02 -0.12 0.18 -0.04 1.64 1.64 1v8yA1 LEU 62 HG -0.43 0.04 -0.03 -0.04 1.64 1.17 1v8yA1 LEU 62 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.71 1v8yA1 LEU 62 HD23 -0.66 -0.02 -0.06 -0.04 0.89 0.11 1v8yA1 GLU 63 H 0.13 0.69 0.38 -0.55 8.60 9.25 1v8yA1 GLU 63 HA 0.18 -0.13 0.84 -0.75 4.29 4.43 1v8yA1 GLU 63 HB2 0.08 0.15 -0.02 -0.04 2.09 2.27 1v8yA1 GLU 63 HB3 0.09 -0.10 0.13 -0.04 1.99 2.08 1v8yA1 GLU 63 HG2 0.10 -0.18 -0.24 -0.04 2.34 1.97 1v8yA1 GLU 63 HG3 0.08 0.27 -0.31 -0.04 2.34 2.33 1v8yA1 ILE 64 H 0.10 0.08 0.08 -0.55 8.25 7.95 1v8yA1 ILE 64 HA -0.01 0.30 0.94 -0.75 4.18 4.65 1v8yA1 ILE 64 HB -0.07 0.35 0.17 -0.04 1.89 2.30 1v8yA1 ILE 64 HG12 0.07 -0.25 -0.29 -0.04 1.49 0.98 1v8yA1 ILE 64 HG13 0.04 0.02 -0.25 -0.04 1.21 0.98 1v8yA1 ILE 64 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.66 1v8yA1 ILE 64 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.58 1v8yA1 PRO 65 HA -0.02 0.04 0.37 -0.51 4.44 4.32 1v8yA1 PRO 65 HB2 -0.05 -0.08 0.06 -0.04 2.28 2.17 1v8yA1 PRO 65 HB3 -0.05 0.09 -0.09 -0.04 2.02 1.92 1v8yA1 PRO 65 HG2 -0.14 0.01 0.00 -0.04 2.03 1.86 1v8yA1 PRO 65 HG3 -0.12 0.07 -0.08 -0.04 2.03 1.86 1v8yA1 PRO 65 HD2 -0.12 0.31 0.30 -0.04 3.68 4.14 1v8yA1 PRO 65 HD3 -0.16 0.35 0.19 -0.04 3.65 3.99 1v8yA1 ALA 66 H 0.01 0.28 0.26 -0.55 8.40 8.41 1v8yA1 ALA 66 HA 0.03 0.12 0.69 -0.75 4.34 4.42 1v8yA1 ALA 66 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 1v8yA1 GLY 67 H 0.04 0.45 0.35 -0.55 8.43 8.72 1v8yA1 GLY 67 HA2 0.04 0.07 0.47 -0.51 4.01 4.08 1v8yA1 GLY 67 HA3 0.02 0.10 0.36 -0.51 4.01 3.97 1v8yA1 LEU 68 H 0.04 0.14 0.15 -0.55 8.37 8.15 1v8yA1 LEU 68 HA 0.07 0.19 0.74 -0.75 4.35 4.59 1v8yA1 LEU 68 HB2 0.02 -0.03 0.03 -0.04 1.64 1.62 1v8yA1 LEU 68 HB3 0.03 0.13 0.04 -0.04 1.64 1.80 1v8yA1 LEU 68 HG 0.07 -0.08 0.05 -0.04 1.64 1.63 1v8yA1 LEU 68 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1v8yA1 LEU 68 HD23 0.24 0.01 -0.14 -0.04 0.89 0.95 1v8yA1 ILE 69 H 0.04 0.58 0.24 -0.55 8.25 8.56 1v8yA1 ILE 69 HA -0.00 -0.04 0.48 -0.75 4.18 3.87 1v8yA1 ILE 69 HB 0.02 0.03 0.06 -0.04 1.89 1.96 1v8yA1 ILE 69 HG12 0.01 -0.07 -0.19 -0.04 1.49 1.20 1v8yA1 ILE 69 HG13 0.06 0.06 -0.24 -0.04 1.21 1.04 1v8yA1 ILE 69 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 1v8yA1 ILE 69 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.68 1v8yA1 GLU 70 H -0.02 0.04 0.12 -0.55 8.60 8.20 1v8yA1 GLU 70 HA -0.01 0.15 0.55 -0.75 4.29 4.23 1v8yA1 GLU 70 HB2 -0.02 -0.08 0.03 -0.04 2.09 1.98 1v8yA1 GLU 70 HB3 -0.01 0.09 0.07 -0.04 1.99 2.10 1v8yA1 GLU 70 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1v8yA1 GLU 70 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.28 1v8yA1 PRO 71 HA -0.01 0.03 0.48 -0.51 4.44 4.43 1v8yA1 PRO 71 HB2 -0.01 0.03 0.02 -0.04 2.28 2.27 1v8yA1 PRO 71 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 1v8yA1 PRO 71 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 1v8yA1 PRO 71 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1v8yA1 PRO 71 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1v8yA1 PRO 71 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1v8yA1 GLY 72 H -0.02 0.15 0.16 -0.55 8.43 8.17 1v8yA1 GLY 72 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 1v8yA1 GLY 72 HA3 -0.02 0.13 0.55 -0.51 4.01 4.17 1v8yA1 GLU 73 H -0.02 0.47 -0.37 -0.55 8.60 8.14 1v8yA1 GLU 73 HA -0.04 0.11 0.77 -0.75 4.29 4.38 1v8yA1 GLU 73 HB2 -0.03 0.29 0.04 -0.04 2.09 2.34 1v8yA1 GLU 73 HB3 -0.05 -0.02 -0.10 -0.04 1.99 1.78 1v8yA1 GLU 73 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1v8yA1 GLU 73 HG3 -0.03 0.09 -0.18 -0.04 2.34 2.18 1v8yA1 ASP 74 H -0.06 0.06 0.19 -0.55 8.40 8.04 1v8yA1 ASP 74 HA -0.07 0.28 0.81 -0.75 4.63 4.90 1v8yA1 ASP 74 HB2 -0.08 0.05 0.15 -0.04 2.71 2.79 1v8yA1 ASP 74 HB3 -0.06 0.10 0.05 -0.04 2.70 2.76 1v8yA1 PRO 75 HA -0.06 0.10 0.36 -0.51 4.44 4.33 1v8yA1 PRO 75 HB2 0.11 -0.01 0.05 -0.04 2.28 2.40 1v8yA1 PRO 75 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 1v8yA1 PRO 75 HG2 -0.64 0.08 0.07 -0.04 2.03 1.49 1v8yA1 PRO 75 HG3 -0.49 0.10 0.05 -0.04 2.03 1.65 1v8yA1 PRO 75 HD2 -0.15 0.09 0.19 -0.04 3.68 3.78 1v8yA1 PRO 75 HD3 -0.16 0.21 0.21 -0.04 3.65 3.87 1v8yA1 LEU 76 H -0.03 0.15 -0.17 -0.55 8.37 7.77 1v8yA1 LEU 76 HA -0.84 0.09 0.34 -0.75 4.35 3.19 1v8yA1 LEU 76 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 1v8yA1 LEU 76 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 1v8yA1 LEU 76 HG -0.12 0.01 -0.22 -0.04 1.64 1.26 1v8yA1 LEU 76 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.77 1v8yA1 LEU 76 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 1v8yA1 GLU 77 H -0.12 0.11 -0.22 -0.55 8.60 7.83 1v8yA1 GLU 77 HA -0.11 0.10 0.46 -0.75 4.29 3.99 1v8yA1 GLU 77 HB2 -0.07 -0.00 0.15 -0.04 2.09 2.13 1v8yA1 GLU 77 HB3 -0.06 0.07 0.05 -0.04 1.99 2.01 1v8yA1 GLU 77 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 1v8yA1 GLU 77 HG3 -0.07 -0.12 0.04 -0.04 2.34 2.15 1v8yA1 ALA 78 H -0.11 0.44 -0.17 -0.55 8.40 8.01 1v8yA1 ALA 78 HA -0.06 0.04 0.37 -0.75 4.34 3.94 1v8yA1 ALA 78 HB3 -0.05 0.04 -0.05 -0.04 1.41 1.31 1v8yA1 ALA 79 H -0.28 0.52 -0.26 -0.55 8.40 7.83 1v8yA1 ALA 79 HA -0.14 0.00 0.25 -0.75 4.34 3.70 1v8yA1 ALA 79 HB3 -0.61 0.04 -0.01 -0.04 1.41 0.78 1v8yA1 ARG 80 H -0.20 0.43 -0.23 -0.55 8.46 7.91 1v8yA1 ARG 80 HA -0.10 0.01 0.36 -0.75 4.34 3.86 1v8yA1 ARG 80 HB2 -0.11 -0.00 0.12 -0.04 1.90 1.87 1v8yA1 ARG 80 HB3 -0.09 0.12 0.18 -0.04 1.80 1.97 1v8yA1 ARG 80 HG2 -0.05 -0.00 -0.27 -0.04 1.67 1.31 1v8yA1 ARG 80 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.58 1v8yA1 ARG 80 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.10 1v8yA1 ARG 80 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 1v8yA1 ARG 81 H -0.08 0.52 -0.18 -0.55 8.46 8.17 1v8yA1 ARG 81 HA -0.04 0.02 0.41 -0.75 4.34 3.98 1v8yA1 ARG 81 HB2 -0.04 0.00 0.08 -0.04 1.90 1.90 1v8yA1 ARG 81 HB3 -0.05 0.07 0.14 -0.04 1.80 1.92 1v8yA1 ARG 81 HG2 -0.02 0.01 -0.30 -0.04 1.67 1.31 1v8yA1 ARG 81 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1v8yA1 ARG 81 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 1v8yA1 ARG 81 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1v8yA1 GLU 82 H -0.05 0.72 -0.10 -0.55 8.60 8.62 1v8yA1 GLU 82 HA -0.02 0.01 0.31 -0.75 4.29 3.84 1v8yA1 GLU 82 HB2 -0.04 0.07 -0.09 -0.04 2.09 1.99 1v8yA1 GLU 82 HB3 -0.02 -0.05 -0.26 -0.04 1.99 1.62 1v8yA1 GLU 82 HG2 -0.02 0.14 -0.08 -0.04 2.34 2.34 1v8yA1 GLU 82 HG3 -0.00 -0.10 -0.28 -0.04 2.34 1.92 1v8yA1 LEU 83 H -0.05 0.54 -0.33 -0.55 8.37 7.98 1v8yA1 LEU 83 HA -0.05 -0.02 0.34 -0.75 4.35 3.87 1v8yA1 LEU 83 HB2 -0.05 -0.00 -0.00 -0.04 1.64 1.54 1v8yA1 LEU 83 HB3 -0.05 0.15 0.09 -0.04 1.64 1.79 1v8yA1 LEU 83 HG -0.02 0.06 -0.32 -0.04 1.64 1.31 1v8yA1 LEU 83 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1v8yA1 LEU 83 HD23 -0.02 -0.03 -0.29 -0.04 0.89 0.51 1v8yA1 ALA 84 H -0.03 0.49 -0.13 -0.55 8.40 8.17 1v8yA1 ALA 84 HA -0.01 -0.03 0.48 -0.75 4.34 4.03 1v8yA1 ALA 84 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1v8yA1 GLU 85 H -0.02 0.70 -0.01 -0.55 8.60 8.72 1v8yA1 GLU 85 HA -0.01 0.04 0.43 -0.75 4.29 4.00 1v8yA1 GLU 85 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1v8yA1 GLU 85 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1v8yA1 GLU 85 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 1v8yA1 GLU 85 HG3 -0.02 0.22 0.07 -0.04 2.34 2.57 1v8yA1 GLN 86 H -0.02 0.47 -0.23 -0.55 8.47 8.15 1v8yA1 GLN 86 HA -0.01 0.17 0.57 -0.75 4.36 4.33 1v8yA1 GLN 86 HB2 -0.03 0.09 0.06 -0.04 2.15 2.22 1v8yA1 GLN 86 HB3 -0.03 -0.05 -0.06 -0.04 2.02 1.85 1v8yA1 GLN 86 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.32 1v8yA1 GLN 86 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.29 1v8yA1 GLN 86 HE21 0.01 0.38 0.13 -0.04 6.97 7.44 1v8yA1 GLN 86 HE22 -0.00 -0.06 -0.03 -0.04 7.69 7.55 1v8yA1 THR 87 H -0.02 0.34 -0.08 -0.55 8.28 7.97 1v8yA1 THR 87 HA -0.02 0.25 0.99 -0.75 4.39 4.86 1v8yA1 THR 87 HB -0.06 -0.06 0.07 -0.04 4.32 4.24 1v8yA1 THR 87 HG23 -0.12 -0.00 -0.23 -0.04 1.22 0.82 1v8yA1 GLY 88 H -0.00 0.39 0.09 -0.55 8.43 8.36 1v8yA1 GLY 88 HA2 0.01 0.11 0.44 -0.51 4.01 4.05 1v8yA1 GLY 88 HA3 0.02 0.14 0.52 -0.51 4.01 4.18 1v8yA1 LEU 89 H 0.01 0.20 -0.22 -0.55 8.37 7.81 1v8yA1 LEU 89 HA 0.03 0.23 1.09 -0.75 4.35 4.95 1v8yA1 LEU 89 HB2 0.02 -0.03 -0.15 -0.04 1.64 1.44 1v8yA1 LEU 89 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.58 1v8yA1 LEU 89 HG 0.07 0.20 -0.34 -0.04 1.64 1.53 1v8yA1 LEU 89 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.93 1v8yA1 LEU 89 HD23 0.11 -0.01 -0.25 -0.04 0.89 0.70 1v8yA1 SER 90 H 0.03 0.59 0.39 -0.55 8.46 8.92 1v8yA1 SER 90 HA -0.01 0.14 0.75 -0.75 4.49 4.62 1v8yA1 SER 90 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.82 1v8yA1 SER 90 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1v8yA1 GLY 91 H -0.01 0.25 0.16 -0.55 8.43 8.29 1v8yA1 GLY 91 HA2 0.02 0.27 0.39 -0.51 4.01 4.17 1v8yA1 GLY 91 HA3 0.02 0.01 0.18 -0.51 4.01 3.71 1v8yA1 ASP 92 H 0.02 0.72 0.24 -0.55 8.40 8.83 1v8yA1 ASP 92 HA 0.01 0.07 0.73 -0.75 4.63 4.68 1v8yA1 ASP 92 HB2 0.02 -0.07 0.13 -0.04 2.71 2.75 1v8yA1 ASP 92 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 1v8yA1 LEU 93 H 0.01 0.16 0.19 -0.55 8.37 8.18 1v8yA1 LEU 93 HA 0.05 0.43 1.01 -0.75 4.35 5.09 1v8yA1 LEU 93 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1v8yA1 LEU 93 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 1v8yA1 LEU 93 HG -0.04 0.10 -0.15 -0.04 1.64 1.51 1v8yA1 LEU 93 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.54 1v8yA1 LEU 93 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.54 1v8yA1 THR 94 H 0.11 0.59 0.36 -0.55 8.28 8.79 1v8yA1 THR 94 HA 0.10 0.13 0.95 -0.75 4.39 4.82 1v8yA1 THR 94 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 1v8yA1 THR 94 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 1v8yA1 TYR 95 H 0.14 0.13 0.13 -0.55 8.29 8.15 1v8yA1 TYR 95 HA -0.91 0.05 0.55 -0.75 4.56 3.50 1v8yA1 TYR 95 HB2 -0.26 -0.06 0.07 -0.04 3.06 2.78 1v8yA1 TYR 95 HB3 -0.16 0.02 0.12 -0.04 2.98 2.91 1v8yA1 TYR 95 HD2 -0.72 -0.00 -0.12 -0.04 7.15 6.26 1v8yA1 TYR 95 HE2 -0.09 -0.01 -0.11 -0.04 6.85 6.60 1v8yA1 LEU 96 H -1.13 0.62 0.47 -0.55 8.37 7.78 1v8yA1 LEU 96 HA -0.62 0.19 0.95 -0.75 4.35 4.11 1v8yA1 LEU 96 HB2 -1.49 0.01 0.10 -0.04 1.64 0.23 1v8yA1 LEU 96 HB3 -1.64 -0.02 -0.03 -0.04 1.64 -0.09 1v8yA1 LEU 96 HG -0.57 0.01 -0.10 -0.04 1.64 0.94 1v8yA1 LEU 96 HD13 -1.07 -0.01 -0.20 -0.04 0.93 -0.40 1v8yA1 LEU 96 HD23 -0.36 0.02 -0.11 -0.04 0.89 0.40 1v8yA1 PHE 97 H -1.13 0.37 0.38 -0.55 8.34 7.41 1v8yA1 PHE 97 HA -0.41 0.08 0.46 -0.75 4.62 4.00 1v8yA1 PHE 97 HB2 -0.10 0.02 0.14 -0.04 3.15 3.18 1v8yA1 PHE 97 HB3 -0.16 0.17 0.14 -0.04 3.06 3.17 1v8yA1 PHE 97 HD2 -0.09 0.05 -0.26 -0.04 7.28 6.95 1v8yA1 PHE 97 HE2 0.07 -0.00 -0.11 -0.04 7.38 7.29 1v8yA1 PHE 97 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 1v8yA1 SER 98 H 0.13 0.26 0.25 -0.55 8.46 8.56 1v8yA1 SER 98 HA 0.00 0.29 1.10 -0.75 4.49 5.13 1v8yA1 SER 98 HB2 -0.48 0.05 0.03 -0.04 3.95 3.50 1v8yA1 SER 98 HB3 0.02 -0.07 -0.07 -0.04 3.93 3.77 1v8yA1 TYR 99 H -0.45 0.48 0.35 -0.55 8.29 8.13 1v8yA1 TYR 99 HA -0.17 0.12 0.63 -0.75 4.56 4.38 1v8yA1 TYR 99 HB2 -0.06 0.07 0.02 -0.04 3.06 3.05 1v8yA1 TYR 99 HB3 -0.10 0.09 -0.20 -0.04 2.98 2.73 1v8yA1 TYR 99 HD2 -0.02 0.09 -0.45 -0.04 7.15 6.74 1v8yA1 TYR 99 HE2 0.01 -0.01 -0.17 -0.04 6.85 6.63 1v8yA1 PHE 100 H 0.16 0.19 0.15 -0.55 8.34 8.29 1v8yA1 PHE 100 HA -0.12 0.27 0.88 -0.75 4.62 4.89 1v8yA1 PHE 100 HB2 -0.00 -0.02 0.19 -0.04 3.15 3.27 1v8yA1 PHE 100 HB3 -0.05 0.02 0.01 -0.04 3.06 2.99 1v8yA1 PHE 100 HD2 -0.05 0.07 -0.14 -0.04 7.28 7.12 1v8yA1 PHE 100 HE2 -0.03 0.05 -0.03 -0.04 7.38 7.33 1v8yA1 PHE 100 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 1v8yA1 VAL 101 H -0.02 0.47 0.14 -0.55 8.24 8.28 1v8yA1 VAL 101 HA 0.31 0.02 0.25 -0.75 4.13 3.96 1v8yA1 VAL 101 HB 0.09 -0.04 0.02 -0.04 2.12 2.15 1v8yA1 VAL 101 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.80 1v8yA1 VAL 101 HG23 -0.09 0.03 -0.10 -0.04 0.95 0.75 1v8yA1 SER 102 H 0.01 0.13 -0.36 -0.55 8.46 7.69 1v8yA1 SER 102 HA 0.08 0.15 0.48 -0.75 4.49 4.45 1v8yA1 SER 102 HB2 0.12 0.16 -0.18 -0.04 3.95 4.02 1v8yA1 SER 102 HB3 -0.12 -0.08 0.12 -0.04 3.93 3.81 1v8yA1 PRO 103 HA -0.15 0.31 0.49 -0.51 4.44 4.57 1v8yA1 PRO 103 HB2 -0.13 0.05 0.05 -0.04 2.28 2.21 1v8yA1 PRO 103 HB3 -0.19 0.00 0.12 -0.04 2.02 1.92 1v8yA1 PRO 103 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1v8yA1 PRO 103 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1v8yA1 PRO 103 HD2 0.07 0.14 0.09 -0.04 3.68 3.93 1v8yA1 PRO 103 HD3 0.12 0.24 -0.02 -0.04 3.65 3.95 1v8yA1 GLY 104 H 0.06 0.04 -0.48 -0.55 8.43 7.51 1v8yA1 GLY 104 HA2 0.06 0.10 0.47 -0.51 4.01 4.14 1v8yA1 GLY 104 HA3 0.12 -0.00 0.28 -0.51 4.01 3.89 1v8yA1 PHE 105 H -0.01 0.21 -0.08 -0.55 8.34 7.91 1v8yA1 PHE 105 HA 0.04 0.25 0.73 -0.75 4.62 4.88 1v8yA1 PHE 105 HB2 0.04 0.08 0.16 -0.04 3.15 3.39 1v8yA1 PHE 105 HB3 0.03 -0.03 -0.25 -0.04 3.06 2.77 1v8yA1 PHE 105 HD2 0.03 -0.06 -0.08 -0.04 7.28 7.14 1v8yA1 PHE 105 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.32 1v8yA1 PHE 105 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.25 1v8yA1 THR 106 H -0.54 0.44 0.31 -0.55 8.28 7.94 1v8yA1 THR 106 HA -0.21 0.31 1.15 -0.75 4.39 4.88 1v8yA1 THR 106 HB -0.99 0.01 -0.02 -0.04 4.32 3.28 1v8yA1 THR 106 HG23 -0.61 0.01 -0.01 -0.04 1.22 0.56 1v8yA1 ASP 107 H -0.05 0.34 0.25 -0.55 8.40 8.39 1v8yA1 ASP 107 HA -0.07 0.20 0.80 -0.75 4.63 4.81 1v8yA1 ASP 107 HB2 0.05 0.00 0.16 -0.04 2.71 2.87 1v8yA1 ASP 107 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 1v8yA1 GLU 108 H -0.08 0.02 -0.20 -0.55 8.60 7.79 1v8yA1 GLU 108 HA 0.03 0.22 0.33 -0.75 4.29 4.11 1v8yA1 GLU 108 HB2 -0.39 0.03 0.04 -0.04 2.09 1.73 1v8yA1 GLU 108 HB3 -0.21 -0.13 0.06 -0.04 1.99 1.67 1v8yA1 GLU 108 HG2 -0.19 -0.09 -0.39 -0.04 2.34 1.63 1v8yA1 GLU 108 HG3 -0.14 0.26 -0.03 -0.04 2.34 2.38 1v8yA1 LYS 109 H -0.03 0.22 0.30 -0.55 8.42 8.35 1v8yA1 LYS 109 HA -0.40 0.19 1.00 -0.75 4.32 4.35 1v8yA1 LYS 109 HB2 -0.23 0.12 0.01 -0.04 1.87 1.72 1v8yA1 LYS 109 HB3 -0.18 -0.05 0.16 -0.04 1.79 1.68 1v8yA1 LYS 109 HG2 -0.75 -0.02 -0.21 -0.04 1.46 0.44 1v8yA1 LYS 109 HG3 -1.09 -0.03 -0.16 -0.04 1.46 0.14 1v8yA1 LYS 109 HD2 -0.53 0.04 -0.05 -0.04 1.69 1.10 1v8yA1 LYS 109 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.38 1v8yA1 LYS 109 HE2 -0.38 -0.03 -0.10 -0.04 2.99 2.44 1v8yA1 LYS 109 HE3 -0.59 -0.01 -0.12 -0.04 2.99 2.22 1v8yA1 THR 110 H -0.70 0.73 0.36 -0.55 8.28 8.12 1v8yA1 THR 110 HA -0.21 0.27 0.99 -0.75 4.39 4.69 1v8yA1 THR 110 HB -1.40 -0.02 0.05 -0.04 4.32 2.91 1v8yA1 THR 110 HG23 -0.04 -0.01 -0.38 -0.04 1.22 0.75 1v8yA1 HIS 111 H 0.10 0.71 0.40 -0.55 8.41 9.08 1v8yA1 HIS 111 HA 0.05 0.14 0.97 -0.75 4.63 5.03 1v8yA1 HIS 111 HB2 0.24 -0.01 0.24 -0.04 3.26 3.70 1v8yA1 HIS 111 HB3 0.17 -0.01 0.02 -0.04 3.20 3.34 1v8yA1 HIS 111 HD2 -0.03 0.00 -0.05 -0.04 6.97 6.85 1v8yA1 HIS 111 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 1v8yA1 VAL 112 H -0.07 0.80 0.45 -0.55 8.24 8.88 1v8yA1 VAL 112 HA 0.08 0.24 1.02 -0.75 4.13 4.72 1v8yA1 VAL 112 HB -0.34 -0.06 0.13 -0.04 2.12 1.81 1v8yA1 VAL 112 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1v8yA1 VAL 112 HG23 0.31 0.01 -0.17 -0.04 0.95 1.06 1v8yA1 PHE 113 H 0.16 0.70 0.48 -0.55 8.34 9.12 1v8yA1 PHE 113 HA -0.21 0.18 1.10 -0.75 4.62 4.93 1v8yA1 PHE 113 HB2 -0.05 0.02 0.01 -0.04 3.15 3.09 1v8yA1 PHE 113 HB3 -0.05 0.02 -0.06 -0.04 3.06 2.92 1v8yA1 PHE 113 HD2 0.03 0.06 -0.29 -0.04 7.28 7.04 1v8yA1 PHE 113 HE2 0.07 0.00 -0.16 -0.04 7.38 7.25 1v8yA1 PHE 113 HZ -0.04 -0.13 -0.25 -0.04 7.32 6.86 1v8yA1 LEU 114 H -0.02 0.63 0.39 -0.55 8.37 8.83 1v8yA1 LEU 114 HA -0.07 0.22 1.00 -0.75 4.35 4.74 1v8yA1 LEU 114 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.42 1v8yA1 LEU 114 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.67 1v8yA1 LEU 114 HG 0.03 0.03 -0.24 -0.04 1.64 1.42 1v8yA1 LEU 114 HD13 0.08 0.04 0.01 -0.04 0.93 1.02 1v8yA1 LEU 114 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85 1v8yA1 ALA 115 H 0.02 0.72 0.36 -0.55 8.40 8.95 1v8yA1 ALA 115 HA 0.03 0.28 0.91 -0.75 4.34 4.80 1v8yA1 ALA 115 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1v8yA1 GLU 116 H 0.03 0.58 0.26 -0.55 8.60 8.93 1v8yA1 GLU 116 HA 0.05 0.18 0.96 -0.75 4.29 4.72 1v8yA1 GLU 116 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1v8yA1 GLU 116 HB3 0.03 -0.05 0.13 -0.04 1.99 2.06 1v8yA1 GLU 116 HG2 0.05 0.03 -0.03 -0.04 2.34 2.36 1v8yA1 GLU 116 HG3 0.04 -0.04 -0.44 -0.04 2.34 1.86 1v8yA1 ASN 117 H 0.04 0.16 0.20 -0.55 8.53 8.37 1v8yA1 ASN 117 HA 0.02 0.05 0.38 -0.75 4.76 4.46 1v8yA1 ASN 117 HB2 0.02 0.05 0.06 -0.04 2.88 2.96 1v8yA1 ASN 117 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 1v8yA1 ASN 117 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1v8yA1 ASN 117 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1v8yA1 LEU 118 H 0.06 -0.01 -0.11 -0.55 8.37 7.76 1v8yA1 LEU 118 HA 0.05 0.32 0.47 -0.75 4.35 4.44 1v8yA1 LEU 118 HB2 0.11 -0.06 0.01 -0.04 1.64 1.65 1v8yA1 LEU 118 HB3 0.12 0.03 -0.10 -0.04 1.64 1.66 1v8yA1 LEU 118 HG 0.10 0.02 -0.21 -0.04 1.64 1.51 1v8yA1 LEU 118 HD13 0.09 0.00 -0.26 -0.04 0.93 0.73 1v8yA1 LEU 118 HD23 0.34 -0.01 -0.16 -0.04 0.89 1.02 1v8yA1 LYS 119 H 0.04 0.55 0.41 -0.55 8.42 8.87 1v8yA1 LYS 119 HA 0.03 0.11 0.80 -0.75 4.32 4.51 1v8yA1 LYS 119 HB2 0.02 -0.07 -0.02 -0.04 1.87 1.76 1v8yA1 LYS 119 HB3 0.02 0.02 0.00 -0.04 1.79 1.78 1v8yA1 LYS 119 HG2 0.01 0.01 -0.14 -0.04 1.46 1.31 1v8yA1 LYS 119 HG3 0.02 0.24 -0.30 -0.04 1.46 1.38 1v8yA1 LYS 119 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1v8yA1 LYS 119 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1v8yA1 LYS 119 HE2 0.01 0.01 -0.14 -0.04 2.99 2.83 1v8yA1 LYS 119 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.82 1v8yA1 GLU 120 H 0.03 0.15 0.13 -0.55 8.60 8.36 1v8yA1 GLU 120 HA 0.04 0.22 0.77 -0.75 4.29 4.56 1v8yA1 GLU 120 HB2 0.04 -0.06 0.14 -0.04 2.09 2.16 1v8yA1 GLU 120 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 1v8yA1 GLU 120 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 1v8yA1 GLU 120 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 1v8yA1 VAL 121 H 0.02 0.57 0.37 -0.55 8.24 8.65 1v8yA1 VAL 121 HA 0.01 0.17 0.91 -0.75 4.13 4.46 1v8yA1 VAL 121 HB 0.00 -0.04 -0.01 -0.04 2.12 2.04 1v8yA1 VAL 121 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1v8yA1 VAL 121 HG23 0.00 0.01 -0.24 -0.04 0.95 0.69 1v8yA1 GLU 122 H 0.02 0.48 0.14 -0.55 8.60 8.68 1v8yA1 GLU 122 HA 0.01 0.22 0.70 -0.75 4.29 4.46 1v8yA1 GLU 122 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1v8yA1 GLU 122 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1v8yA1 GLU 122 HG2 0.00 0.09 -0.29 -0.04 2.34 2.10 1v8yA1 GLU 122 HG3 0.00 -0.09 -0.30 -0.04 2.34 1.92 1v8yA1 ILE 131 HA 0.01 -0.03 0.33 -0.75 4.18 3.73 1v8yA1 ILE 131 HB -0.00 0.06 0.12 -0.04 1.89 2.03 1v8yA1 ILE 131 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 1v8yA1 ILE 131 HG13 0.01 -0.03 0.06 -0.04 1.21 1.20 1v8yA1 ILE 131 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 1v8yA1 ILE 131 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1v8yA1 GLU 132 H 0.01 0.63 0.33 -0.55 8.60 9.02 1v8yA1 GLU 132 HA 0.01 0.11 0.78 -0.75 4.29 4.44 1v8yA1 GLU 132 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1v8yA1 GLU 132 HB3 0.01 -0.03 0.17 -0.04 1.99 2.09 1v8yA1 GLU 132 HG2 0.02 0.05 -0.52 -0.04 2.34 1.85 1v8yA1 GLU 132 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1v8yA1 VAL 133 H 0.01 0.17 0.23 -0.55 8.24 8.10 1v8yA1 VAL 133 HA -0.08 0.15 0.74 -0.75 4.13 4.19 1v8yA1 VAL 133 HB 0.01 -0.05 0.22 -0.04 2.12 2.27 1v8yA1 VAL 133 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.61 1v8yA1 VAL 133 HG23 -0.05 0.03 0.09 -0.04 0.95 0.99 1v8yA1 VAL 134 H -0.08 0.91 0.24 -0.55 8.24 8.77 1v8yA1 VAL 134 HA 0.08 0.16 0.94 -0.75 4.13 4.56 1v8yA1 VAL 134 HB 0.11 -0.06 -0.09 -0.04 2.12 2.04 1v8yA1 VAL 134 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 1v8yA1 VAL 134 HG23 0.03 0.03 -0.36 -0.04 0.95 0.61 1v8yA1 TRP 135 H 0.27 0.17 0.03 -0.55 7.97 7.90 1v8yA1 TRP 135 HA 0.07 0.22 0.64 -0.75 4.62 4.79 1v8yA1 TRP 135 HB2 0.04 -0.01 0.14 -0.04 3.23 3.35 1v8yA1 TRP 135 HB3 0.03 -0.02 -0.07 -0.04 3.23 3.13 1v8yA1 TRP 135 HD1 0.02 0.02 -0.02 -0.04 7.22 7.19 1v8yA1 TRP 135 HE1 0.01 0.03 -0.06 -0.04 10.20 10.14 1v8yA1 TRP 135 HE3 -0.02 -0.02 -0.55 -0.04 7.59 6.96 1v8yA1 TRP 135 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.28 1v8yA1 TRP 135 HZ3 -0.05 0.09 -0.20 -0.04 7.13 6.93 1v8yA1 TRP 135 HH2 -0.02 -0.04 -0.23 -0.04 7.19 6.86 1v8yA1 MET 136 H 0.39 0.63 0.37 -0.55 8.47 9.32 1v8yA1 MET 136 HA 0.20 0.09 0.71 -0.75 4.52 4.77 1v8yA1 MET 136 HB2 0.18 0.10 -0.36 -0.04 2.15 2.03 1v8yA1 MET 136 HB3 0.32 -0.00 -0.05 -0.04 2.03 2.26 1v8yA1 MET 136 HG2 0.11 0.07 -0.10 -0.04 2.63 2.67 1v8yA1 MET 136 HG3 0.08 -0.00 0.03 -0.04 2.56 2.63 1v8yA1 MET 136 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.96 1v8yA1 ARG 137 H 0.11 0.16 0.17 -0.55 8.46 8.34 1v8yA1 ARG 137 HA 0.01 0.36 0.73 -0.75 4.34 4.69 1v8yA1 ARG 137 HB2 0.06 -0.10 0.20 -0.04 1.90 2.02 1v8yA1 ARG 137 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 1v8yA1 ARG 137 HG2 0.02 0.25 0.01 -0.04 1.67 1.91 1v8yA1 ARG 137 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 1v8yA1 ARG 137 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 1v8yA1 ARG 137 HD3 0.04 -0.03 0.05 -0.04 3.22 3.23 1v8yA1 PRO 138 HA 0.28 0.08 0.44 -0.51 4.44 4.74 1v8yA1 PRO 138 HB2 -0.39 0.03 0.05 -0.04 2.28 1.93 1v8yA1 PRO 138 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 1v8yA1 PRO 138 HG2 -1.44 0.06 0.04 -0.04 2.03 0.65 1v8yA1 PRO 138 HG3 -0.22 0.05 0.09 -0.04 2.03 1.92 1v8yA1 PRO 138 HD2 -0.62 0.12 0.26 -0.04 3.68 3.41 1v8yA1 PRO 138 HD3 -0.23 0.18 0.37 -0.04 3.65 3.93 1v8yA1 GLU 139 H 0.03 0.17 -0.21 -0.55 8.60 8.05 1v8yA1 GLU 139 HA 0.32 0.11 0.42 -0.75 4.29 4.39 1v8yA1 GLU 139 HB2 0.10 -0.02 0.04 -0.04 2.09 2.17 1v8yA1 GLU 139 HB3 0.15 0.04 0.01 -0.04 1.99 2.15 1v8yA1 GLU 139 HG2 0.18 0.05 0.02 -0.04 2.34 2.54 1v8yA1 GLU 139 HG3 0.32 0.02 0.01 -0.04 2.34 2.65 1v8yA1 GLU 140 H 0.09 0.19 -0.31 -0.55 8.60 8.03 1v8yA1 GLU 140 HA 0.06 0.08 0.47 -0.75 4.29 4.15 1v8yA1 GLU 140 HB2 0.06 0.13 0.13 -0.04 2.09 2.37 1v8yA1 GLU 140 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 1v8yA1 GLU 140 HG2 0.06 -0.08 0.03 -0.04 2.34 2.31 1v8yA1 GLU 140 HG3 0.05 0.02 0.06 -0.04 2.34 2.42 1v8yA1 ALA 141 H 0.09 0.42 -0.14 -0.55 8.40 8.23 1v8yA1 ALA 141 HA -0.10 0.05 0.36 -0.75 4.34 3.90 1v8yA1 ALA 141 HB3 -0.06 0.04 0.02 -0.04 1.41 1.36 1v8yA1 LEU 142 H 0.21 0.56 -0.18 -0.55 8.37 8.41 1v8yA1 LEU 142 HA 0.36 0.02 0.36 -0.75 4.35 4.34 1v8yA1 LEU 142 HB2 0.21 0.02 0.08 -0.04 1.64 1.91 1v8yA1 LEU 142 HB3 0.16 0.09 0.12 -0.04 1.64 1.98 1v8yA1 LEU 142 HG 0.09 0.00 -0.18 -0.04 1.64 1.51 1v8yA1 LEU 142 HD13 0.17 -0.01 0.01 -0.04 0.93 1.05 1v8yA1 LEU 142 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.69 1v8yA1 GLU 143 H 0.10 0.44 -0.22 -0.55 8.60 8.37 1v8yA1 GLU 143 HA 0.05 0.02 0.40 -0.75 4.29 4.00 1v8yA1 GLU 143 HB2 0.06 0.06 0.14 -0.04 2.09 2.30 1v8yA1 GLU 143 HB3 0.04 0.06 0.19 -0.04 1.99 2.24 1v8yA1 GLU 143 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 1v8yA1 GLU 143 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1v8yA1 ARG 144 H 0.01 0.71 -0.10 -0.55 8.46 8.52 1v8yA1 ARG 144 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1v8yA1 ARG 144 HB2 -0.09 0.12 0.10 -0.04 1.90 1.99 1v8yA1 ARG 144 HB3 -0.08 -0.08 -0.07 -0.04 1.80 1.53 1v8yA1 ARG 144 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 1v8yA1 ARG 144 HG3 -0.02 0.21 0.02 -0.04 1.67 1.84 1v8yA1 ARG 144 HD2 -0.08 0.00 -0.09 -0.04 3.22 3.02 1v8yA1 ARG 144 HD3 -0.05 -0.00 -0.07 -0.04 3.22 3.07 1v8yA1 HIS 145 H -0.01 0.52 -0.26 -0.55 8.41 8.12 1v8yA1 HIS 145 HA -0.21 0.12 0.55 -0.75 4.63 4.33 1v8yA1 HIS 145 HB2 -0.75 -0.01 0.03 -0.04 3.26 2.49 1v8yA1 HIS 145 HB3 -0.03 0.09 0.14 -0.04 3.20 3.35 1v8yA1 HIS 145 HD2 0.16 0.01 -0.11 -0.04 6.97 6.99 1v8yA1 HIS 145 HE1 0.04 -0.05 0.05 -0.04 7.75 7.75 1v8yA1 GLN 146 H 0.04 0.58 -0.07 -0.55 8.47 8.47 1v8yA1 GLN 146 HA -0.11 0.01 0.44 -0.75 4.36 3.94 1v8yA1 GLN 146 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1v8yA1 GLN 146 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 1v8yA1 GLN 146 HG2 0.07 -0.07 0.04 -0.04 2.40 2.40 1v8yA1 GLN 146 HG3 0.12 0.36 0.13 -0.04 2.39 2.96 1v8yA1 GLN 146 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1v8yA1 GLN 146 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1v8yA1 ARG 147 H -0.06 0.34 -0.41 -0.55 8.46 7.78 1v8yA1 ARG 147 HA -0.05 0.07 0.58 -0.75 4.34 4.18 1v8yA1 ARG 147 HB2 -0.04 0.04 0.12 -0.04 1.90 1.98 1v8yA1 ARG 147 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.79 1v8yA1 ARG 147 HG2 -0.02 -0.05 0.00 -0.04 1.67 1.56 1v8yA1 ARG 147 HG3 -0.02 0.19 0.02 -0.04 1.67 1.83 1v8yA1 ARG 147 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1v8yA1 ARG 147 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.01 1v8yA1 GLY 148 H -0.17 0.43 -0.53 -0.55 8.43 7.61 1v8yA1 GLY 148 HA2 -0.18 0.06 0.31 -0.51 4.01 3.70 1v8yA1 GLY 148 HA3 -0.10 0.03 0.44 -0.51 4.01 3.87 1v8yA1 GLU 149 H -0.09 0.54 -0.06 -0.55 8.60 8.44 1v8yA1 GLU 149 HA -0.05 0.11 0.55 -0.75 4.29 4.15 1v8yA1 GLU 149 HB2 -0.05 0.01 0.01 -0.04 2.09 2.02 1v8yA1 GLU 149 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 1v8yA1 GLU 149 HG2 -0.04 0.01 0.09 -0.04 2.34 2.36 1v8yA1 GLU 149 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 1v8yA1 VAL 150 H -0.11 0.24 -0.15 -0.55 8.24 7.67 1v8yA1 VAL 150 HA -0.08 0.16 0.68 -0.75 4.13 4.13 1v8yA1 VAL 150 HB -0.13 0.03 -0.29 -0.04 2.12 1.69 1v8yA1 VAL 150 HG13 -0.31 -0.04 -0.27 -0.04 0.97 0.31 1v8yA1 VAL 150 HG23 -0.16 0.05 0.06 -0.04 0.95 0.86 1v8yA1 GLU 151 H -0.08 0.16 0.12 -0.55 8.60 8.26 1v8yA1 GLU 151 HA 0.09 0.21 0.82 -0.75 4.29 4.65 1v8yA1 GLU 151 HB2 0.00 -0.07 -0.03 -0.04 2.09 1.95 1v8yA1 GLU 151 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 1v8yA1 GLU 151 HG2 -0.01 -0.00 -0.14 -0.04 2.34 2.15 1v8yA1 GLU 151 HG3 0.02 0.03 -0.08 -0.04 2.34 2.26 1v8yA1 PHE 152 H 0.07 0.21 0.17 -0.55 8.34 8.24 1v8yA1 PHE 152 HA -0.06 0.24 1.05 -0.75 4.62 5.10 1v8yA1 PHE 152 HB2 -0.26 -0.01 0.06 -0.04 3.15 2.90 1v8yA1 PHE 152 HB3 -0.10 0.09 -0.03 -0.04 3.06 2.97 1v8yA1 PHE 152 HD2 -0.54 0.06 -0.02 -0.04 7.28 6.74 1v8yA1 PHE 152 HE2 -0.22 0.00 -0.12 -0.04 7.38 7.01 1v8yA1 PHE 152 HZ -0.05 -0.07 -0.38 -0.04 7.32 6.78 1v8yA1 SER 153 H 0.21 0.45 0.26 -0.55 8.46 8.83 1v8yA1 SER 153 HA 0.09 0.21 0.70 -0.75 4.49 4.74 1v8yA1 SER 153 HB2 0.09 -0.00 0.12 -0.04 3.95 4.11 1v8yA1 SER 153 HB3 0.09 0.15 -0.06 -0.04 3.93 4.07 1v8yA1 ALA 154 H 0.08 0.22 0.12 -0.55 8.40 8.27 1v8yA1 ALA 154 HA -0.04 0.12 0.37 -0.75 4.34 4.05 1v8yA1 ALA 154 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 1v8yA1 THR 155 H 0.11 0.10 -0.17 -0.55 8.28 7.77 1v8yA1 THR 155 HA 0.11 0.10 0.31 -0.75 4.39 4.16 1v8yA1 THR 155 HB 0.10 0.07 -0.05 -0.04 4.32 4.40 1v8yA1 THR 155 HG23 0.16 0.02 -0.06 -0.04 1.22 1.30 1v8yA1 GLY 156 H 0.10 0.07 -0.25 -0.55 8.43 7.81 1v8yA1 GLY 156 HA2 0.25 0.07 0.23 -0.51 4.01 4.05 1v8yA1 GLY 156 HA3 0.24 0.28 0.27 -0.51 4.01 4.28 1v8yA1 LEU 157 H -0.17 0.51 -0.13 -0.55 8.37 8.03 1v8yA1 LEU 157 HA -0.88 0.04 0.40 -0.75 4.35 3.16 1v8yA1 LEU 157 HB2 -0.48 0.01 0.03 -0.04 1.64 1.16 1v8yA1 LEU 157 HB3 -0.22 0.07 0.08 -0.04 1.64 1.53 1v8yA1 LEU 157 HG -0.21 -0.02 -0.23 -0.04 1.64 1.14 1v8yA1 LEU 157 HD13 -0.40 -0.01 0.00 -0.04 0.93 0.48 1v8yA1 LEU 157 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.68 1v8yA1 VAL 158 H -0.11 0.60 -0.16 -0.55 8.24 8.02 1v8yA1 VAL 158 HA -0.06 0.02 0.35 -0.75 4.13 3.68 1v8yA1 VAL 158 HB -0.00 0.07 0.09 -0.04 2.12 2.23 1v8yA1 VAL 158 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 1v8yA1 VAL 158 HG23 -0.33 0.02 -0.04 -0.04 0.95 0.56 1v8yA1 GLY 159 H 0.04 0.53 -0.29 -0.55 8.43 8.17 1v8yA1 GLY 159 HA2 0.14 -0.01 0.34 -0.51 4.01 3.97 1v8yA1 GLY 159 HA3 0.07 0.09 0.25 -0.51 4.01 3.91 1v8yA1 VAL 160 H 0.06 0.54 -0.16 -0.55 8.24 8.13 1v8yA1 VAL 160 HA 0.26 -0.04 0.40 -0.75 4.13 4.00 1v8yA1 VAL 160 HB -0.17 0.11 0.17 -0.04 2.12 2.19 1v8yA1 VAL 160 HG13 0.21 -0.02 -0.13 -0.04 0.97 0.99 1v8yA1 VAL 160 HG23 0.28 0.03 0.01 -0.04 0.95 1.24 1v8yA1 LEU 161 H 0.03 0.70 -0.09 -0.55 8.37 8.46 1v8yA1 LEU 161 HA 0.09 0.01 0.43 -0.75 4.35 4.12 1v8yA1 LEU 161 HB2 0.00 0.06 0.08 -0.04 1.64 1.75 1v8yA1 LEU 161 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 1v8yA1 LEU 161 HG -0.10 0.15 0.03 -0.04 1.64 1.68 1v8yA1 LEU 161 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1v8yA1 LEU 161 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1v8yA1 TYR 162 H 0.26 0.71 -0.14 -0.55 8.29 8.57 1v8yA1 TYR 162 HA 0.20 0.01 0.36 -0.75 4.56 4.37 1v8yA1 TYR 162 HB2 0.29 0.04 0.06 -0.04 3.06 3.41 1v8yA1 TYR 162 HB3 0.18 0.08 0.10 -0.04 2.98 3.30 1v8yA1 TYR 162 HD2 0.37 0.01 -0.14 -0.04 7.15 7.36 1v8yA1 TYR 162 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1v8yA1 TYR 163 H 0.34 0.59 -0.22 -0.55 8.29 8.46 1v8yA1 TYR 163 HA 0.02 -0.02 0.40 -0.75 4.56 4.20 1v8yA1 TYR 163 HB2 0.07 -0.01 0.06 -0.04 3.06 3.14 1v8yA1 TYR 163 HB3 0.05 0.19 0.18 -0.04 2.98 3.36 1v8yA1 TYR 163 HD2 -0.32 0.04 -0.08 -0.04 7.15 6.74 1v8yA1 TYR 163 HE2 -0.24 -0.00 -0.09 -0.04 6.85 6.47 1v8yA1 HIS 164 H 0.24 0.51 -0.10 -0.55 8.41 8.51 1v8yA1 HIS 164 HA -0.34 -0.03 0.34 -0.75 4.63 3.84 1v8yA1 HIS 164 HB2 -0.03 0.10 0.12 -0.04 3.26 3.41 1v8yA1 HIS 164 HB3 -0.07 -0.03 0.00 -0.04 3.20 3.06 1v8yA1 HIS 164 HD2 0.04 0.00 0.00 -0.04 6.97 6.97 1v8yA1 HIS 164 HE1 0.19 -0.00 -0.31 -0.04 7.75 7.58 1v8yA1 ALA 165 H -0.21 0.40 -0.40 -0.55 8.40 7.65 1v8yA1 ALA 165 HA -0.40 0.07 0.60 -0.75 4.34 3.85 1v8yA1 ALA 165 HB3 -0.80 -0.01 0.07 -0.04 1.41 0.63 1v8yA1 PHE 166 H -0.42 0.56 0.08 -0.55 8.34 8.00 1v8yA1 PHE 166 HA -0.19 0.25 1.13 -0.75 4.62 5.06 1v8yA1 PHE 166 HB2 -0.72 0.02 0.01 -0.04 3.15 2.42 1v8yA1 PHE 166 HB3 -0.20 -0.04 0.11 -0.04 3.06 2.88 1v8yA1 PHE 166 HD2 -0.54 0.04 -0.00 -0.04 7.28 6.73 1v8yA1 PHE 166 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 1v8yA1 PHE 166 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.22 1v8yA1 LEU 167 H -0.29 0.56 0.17 -0.55 8.37 8.27 1v8yA1 LEU 167 HA -0.03 0.27 1.02 -0.75 4.35 4.85 1v8yA1 LEU 167 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1v8yA1 LEU 167 HB3 0.12 -0.06 0.16 -0.04 1.64 1.82 1v8yA1 LEU 167 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 1v8yA1 LEU 167 HD13 0.35 -0.03 -0.08 -0.04 0.93 1.13 1v8yA1 LEU 167 HD23 0.17 0.04 -0.13 -0.04 0.89 0.92 1v8yA1 ARG 168 H -0.26 0.13 -0.29 -0.55 8.46 7.50 1v8yA1 ARG 168 HA -0.16 0.19 0.67 -0.75 4.34 4.28 1v8yA1 ARG 168 HB2 -0.23 0.10 0.01 -0.04 1.90 1.75 1v8yA1 ARG 168 HB3 -0.15 -0.03 0.03 -0.04 1.80 1.62 1v8yA1 ARG 168 HG2 -0.65 -0.04 -0.15 -0.04 1.67 0.79 1v8yA1 ARG 168 HG3 -0.93 0.16 -0.17 -0.04 1.67 0.68 1v8yA1 ARG 168 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.01 1v8yA1 ARG 168 HD3 -0.33 -0.09 -0.05 -0.04 3.22 2.70