============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 -12.519 13.130 -7.635 -99.200 -91.000 HIS 8 0.900 -17.147 15.454 -0.276 -99.200 -91.000 TYR 15 0.840 -17.939 23.470 3.749 -99.200 -91.000 HIS 18 0.900 -7.650 29.929 0.373 -99.200 -91.000 HIS 22 0.900 -4.771 25.872 -8.790 -99.200 -91.000 PHE 33 1.000 -11.586 31.483 -1.291 -99.200 -91.000 PHE 37 1.000 -25.465 28.388 -1.350 -99.200 -91.000 HIS 51 0.900 -30.007 27.665 -15.851 -99.200 -91.000 HIS 55 0.900 -28.736 32.792 -15.762 -99.200 -91.000 PHE 59 1.000 -27.278 41.282 -13.283 -99.200 -91.000 HIS 64 0.900 -22.627 43.975 -3.631 -99.200 -91.000 TYR 68 0.840 -14.072 42.898 -0.817 -99.200 -91.000 HIS 70 0.900 -7.931 42.539 -1.100 -99.200 -91.000 PHE 71 1.000 -11.364 39.517 -3.556 -99.200 -91.000 TYR 84 0.840 -23.758 27.773 -7.042 -99.200 -91.000 TYR 85 0.840 -15.287 23.394 -6.551 -99.200 -91.000 HIS 128 0.900 -32.973 30.409 -15.363 -99.200 -91.000 PHE 139 1.000 -29.355 26.634 4.426 -99.200 -91.000 TRP 140 1.040 -24.272 32.174 2.346 -99.200 -91.000 TRP6 140 1.020 -22.862 30.289 2.055 -99.200 -91.000 PHE 152 1.000 -13.275 19.529 8.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jviA1 VAL 4 HA -0.19 -0.06 0.22 -0.75 4.13 3.35 1jviA1 VAL 4 HB -0.97 -0.02 0.09 -0.04 2.12 1.18 1jviA1 VAL 4 HG13 -0.84 -0.05 -0.08 -0.04 0.97 -0.03 1jviA1 VAL 4 HG23 -0.25 0.03 0.03 -0.04 0.95 0.72 1jviA1 GLU 5 H -0.10 0.14 0.08 -0.55 8.60 8.18 1jviA1 GLU 5 HA -0.01 0.11 0.36 -0.75 4.29 4.00 1jviA1 GLU 5 HB2 -0.04 0.04 0.15 -0.04 2.09 2.19 1jviA1 GLU 5 HB3 -0.04 -0.10 0.09 -0.04 1.99 1.91 1jviA1 GLU 5 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 1jviA1 GLU 5 HG3 -0.01 0.27 0.08 -0.04 2.34 2.64 1jviA1 SER 6 H -0.09 0.06 -0.20 -0.55 8.46 7.68 1jviA1 SER 6 HA 0.18 0.06 0.34 -0.75 4.49 4.31 1jviA1 SER 6 HB2 0.07 -0.02 0.04 -0.04 3.95 4.00 1jviA1 SER 6 HB3 -0.11 -0.00 -0.01 -0.04 3.93 3.77 1jviA1 PHE 7 H -0.11 0.18 -0.28 -0.55 8.34 7.57 1jviA1 PHE 7 HA 0.08 0.03 0.40 -0.75 4.62 4.37 1jviA1 PHE 7 HB2 0.04 0.22 0.05 -0.04 3.15 3.42 1jviA1 PHE 7 HB3 0.04 -0.03 0.05 -0.04 3.06 3.08 1jviA1 PHE 7 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 1jviA1 PHE 7 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1jviA1 PHE 7 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1jviA1 GLU 8 H 0.16 0.37 -0.44 -0.55 8.60 8.14 1jviA1 GLU 8 HA 0.13 0.07 0.56 -0.75 4.29 4.31 1jviA1 GLU 8 HB2 0.07 0.15 0.10 -0.04 2.09 2.37 1jviA1 GLU 8 HB3 0.07 -0.09 0.10 -0.04 1.99 2.03 1jviA1 GLU 8 HG2 0.08 0.19 -0.06 -0.04 2.34 2.51 1jviA1 GLU 8 HG3 0.05 -0.07 -0.04 -0.04 2.34 2.24 1jviA1 LEU 9 H 0.21 0.39 -0.26 -0.55 8.37 8.16 1jviA1 LEU 9 HA 0.11 0.03 0.60 -0.75 4.35 4.34 1jviA1 LEU 9 HB2 0.08 -0.04 0.02 -0.04 1.64 1.66 1jviA1 LEU 9 HB3 0.12 0.17 0.13 -0.04 1.64 2.02 1jviA1 LEU 9 HG -0.22 -0.02 -0.57 -0.04 1.64 0.78 1jviA1 LEU 9 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 1jviA1 LEU 9 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 1jviA1 ASP 10 H 0.15 0.15 0.12 -0.55 8.40 8.26 1jviA1 ASP 10 HA 0.16 0.11 0.53 -0.75 4.63 4.68 1jviA1 ASP 10 HB2 0.08 0.10 0.13 -0.04 2.71 2.98 1jviA1 ASP 10 HB3 0.15 -0.01 0.22 -0.04 2.70 3.02 1jviA1 HIS 11 H 0.36 0.30 0.21 -0.55 8.41 8.74 1jviA1 HIS 11 HA 0.11 0.08 0.40 -0.75 4.63 4.47 1jviA1 HIS 11 HB2 0.07 -0.01 0.08 -0.04 3.26 3.37 1jviA1 HIS 11 HB3 0.08 0.00 0.05 -0.04 3.20 3.29 1jviA1 HIS 11 HD2 0.09 -0.04 0.01 -0.04 6.97 6.99 1jviA1 HIS 11 HE1 0.16 0.21 0.04 -0.04 7.75 8.11 1jviA1 ASN 12 H 0.15 0.00 -0.24 -0.55 8.53 7.90 1jviA1 ASN 12 HA 0.10 0.19 0.53 -0.75 4.76 4.82 1jviA1 ASN 12 HB2 0.08 -0.05 -0.02 -0.04 2.88 2.85 1jviA1 ASN 12 HB3 0.07 0.04 0.02 -0.04 2.79 2.88 1jviA1 ASN 12 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 1jviA1 ASN 12 HD22 0.06 -0.01 0.00 -0.04 7.74 7.76 1jviA1 ALA 13 H 0.14 0.08 -0.31 -0.55 8.40 7.77 1jviA1 ALA 13 HA 0.13 0.16 0.63 -0.75 4.34 4.50 1jviA1 ALA 13 HB3 0.17 -0.01 0.05 -0.04 1.41 1.58 1jviA1 VAL 14 H 0.11 0.10 -0.16 -0.55 8.24 7.74 1jviA1 VAL 14 HA -0.19 0.10 0.44 -0.75 4.13 3.72 1jviA1 VAL 14 HB -0.05 0.04 0.01 -0.04 2.12 2.08 1jviA1 VAL 14 HG13 -0.31 0.01 -0.05 -0.04 0.97 0.58 1jviA1 VAL 14 HG23 0.12 -0.00 -0.09 -0.04 0.95 0.93 1jviA1 VAL 15 H -0.07 0.61 0.14 -0.55 8.24 8.38 1jviA1 VAL 15 HA 0.08 0.13 0.79 -0.75 4.13 4.38 1jviA1 VAL 15 HB 0.02 -0.09 -0.01 -0.04 2.12 2.01 1jviA1 VAL 15 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1jviA1 VAL 15 HG23 0.06 0.02 -0.34 -0.04 0.95 0.65 1jviA1 ALA 16 H 0.12 0.07 -0.12 -0.55 8.40 7.92 1jviA1 ALA 16 HA 0.04 0.01 0.21 -0.75 4.34 3.85 1jviA1 ALA 16 HB3 0.02 -0.01 -0.39 -0.04 1.41 1.00 1jviA1 PRO 17 HA -0.13 0.08 0.31 -0.51 4.44 4.18 1jviA1 PRO 17 HB2 -0.70 -0.04 0.09 -0.04 2.28 1.59 1jviA1 PRO 17 HB3 -0.03 0.09 0.25 -0.04 2.02 2.29 1jviA1 PRO 17 HG2 -0.63 -0.05 0.04 -0.04 2.03 1.35 1jviA1 PRO 17 HG3 -0.81 0.03 0.07 -0.04 2.03 1.28 1jviA1 PRO 17 HD2 -0.20 0.05 0.36 -0.04 3.68 3.86 1jviA1 PRO 17 HD3 0.02 0.06 0.09 -0.04 3.65 3.78 1jviA1 TYR 18 H -0.32 0.41 0.34 -0.55 8.29 8.17 1jviA1 TYR 18 HA -0.17 0.13 0.61 -0.75 4.56 4.38 1jviA1 TYR 18 HB2 -0.08 0.01 -0.07 -0.04 3.06 2.88 1jviA1 TYR 18 HB3 -0.11 0.37 -0.25 -0.04 2.98 2.94 1jviA1 TYR 18 HD2 -0.04 0.10 -0.75 -0.04 7.15 6.42 1jviA1 TYR 18 HE2 -0.06 -0.04 -0.14 -0.04 6.85 6.57 1jviA1 VAL 19 H 0.22 0.71 0.24 -0.55 8.24 8.86 1jviA1 VAL 19 HA 0.30 0.19 1.01 -0.75 4.13 4.88 1jviA1 VAL 19 HB 0.15 0.01 0.05 -0.04 2.12 2.29 1jviA1 VAL 19 HG13 0.12 -0.04 -0.17 -0.04 0.97 0.84 1jviA1 VAL 19 HG23 0.32 -0.00 -0.17 -0.04 0.95 1.05 1jviA1 ARG 20 H 0.35 0.63 0.28 -0.55 8.46 9.17 1jviA1 ARG 20 HA 0.14 0.17 1.00 -0.75 4.34 4.89 1jviA1 ARG 20 HB2 -0.11 0.07 -0.08 -0.04 1.90 1.74 1jviA1 ARG 20 HB3 0.24 -0.03 0.13 -0.04 1.80 2.11 1jviA1 ARG 20 HG2 0.06 -0.04 -0.47 -0.04 1.67 1.18 1jviA1 ARG 20 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 1jviA1 ARG 20 HD2 -0.06 0.03 -0.08 -0.04 3.22 3.07 1jviA1 ARG 20 HD3 -0.35 0.03 -0.07 -0.04 3.22 2.79 1jviA1 HIS 21 H 0.22 0.21 0.14 -0.55 8.41 8.43 1jviA1 HIS 21 HA -0.47 0.12 0.68 -0.75 4.63 4.20 1jviA1 HIS 21 HB2 0.15 -0.13 0.15 -0.04 3.26 3.40 1jviA1 HIS 21 HB3 -0.02 0.04 0.27 -0.04 3.20 3.44 1jviA1 HIS 21 HD2 -0.64 0.13 0.06 -0.04 6.97 6.48 1jviA1 HIS 21 HE1 -0.02 0.03 0.05 -0.04 7.75 7.76 1jviA1 CYS 22 H -0.01 0.34 0.37 -0.55 8.50 8.65 1jviA1 CYS 22 HA -0.01 0.22 0.81 -0.75 4.58 4.84 1jviA1 CYS 22 HB2 0.08 -0.02 0.02 -0.04 2.97 3.01 1jviA1 CYS 22 HB3 0.12 -0.02 -0.08 -0.04 2.97 2.94 1jviA1 GLY 23 H -0.04 0.39 0.18 -0.55 8.43 8.41 1jviA1 GLY 23 HA2 -0.12 0.15 0.68 -0.51 4.01 4.20 1jviA1 GLY 23 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 1jviA1 VAL 24 H -0.21 0.31 0.22 -0.55 8.24 8.01 1jviA1 VAL 24 HA 0.06 0.28 0.91 -0.75 4.13 4.63 1jviA1 VAL 24 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 1jviA1 VAL 24 HG13 -0.12 -0.01 0.01 -0.04 0.97 0.81 1jviA1 VAL 24 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1jviA1 HIS 25 H 0.14 0.55 0.34 -0.55 8.41 8.90 1jviA1 HIS 25 HA -0.02 0.14 0.92 -0.75 4.63 4.92 1jviA1 HIS 25 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 1jviA1 HIS 25 HB3 -0.01 0.08 -0.00 -0.04 3.20 3.22 1jviA1 HIS 25 HD2 -0.03 0.04 -0.42 -0.04 6.97 6.51 1jviA1 HIS 25 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.60 1jviA1 LYS 26 H 0.04 0.13 0.15 -0.55 8.42 8.18 1jviA1 LYS 26 HA 0.04 0.20 0.60 -0.75 4.32 4.41 1jviA1 LYS 26 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1jviA1 LYS 26 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 1jviA1 LYS 26 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 1jviA1 LYS 26 HG3 0.02 0.06 -0.31 -0.04 1.46 1.19 1jviA1 LYS 26 HD2 0.02 0.13 -0.04 -0.04 1.69 1.77 1jviA1 LYS 26 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 1jviA1 LYS 26 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1jviA1 LYS 26 HE3 0.02 0.08 -0.25 -0.04 2.99 2.80 1jviA1 VAL 27 H 0.04 0.70 0.10 -0.55 8.24 8.53 1jviA1 VAL 27 HA 0.03 0.14 0.79 -0.75 4.13 4.34 1jviA1 VAL 27 HB 0.03 -0.10 -0.13 -0.04 2.12 1.88 1jviA1 VAL 27 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1jviA1 VAL 27 HG23 0.04 0.04 -0.37 -0.04 0.95 0.62 1jviA1 GLY 28 H 0.02 0.14 0.09 -0.55 8.43 8.13 1jviA1 GLY 28 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1jviA1 GLY 28 HA3 0.02 0.02 0.53 -0.51 4.01 4.06 1jviA1 THR 29 H 0.01 0.08 0.21 -0.55 8.28 8.04 1jviA1 THR 29 HA 0.01 0.23 0.76 -0.75 4.39 4.64 1jviA1 THR 29 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1jviA1 THR 29 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 1jviA1 ASP 30 H 0.02 -0.03 0.10 -0.55 8.40 7.95 1jviA1 ASP 30 HA 0.02 0.25 0.84 -0.75 4.63 4.99 1jviA1 ASP 30 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1jviA1 ASP 30 HB3 0.02 0.02 -0.10 -0.04 2.70 2.60 1jviA1 GLY 31 H 0.03 0.32 0.10 -0.55 8.43 8.33 1jviA1 GLY 31 HA2 0.04 0.16 0.92 -0.51 4.01 4.62 1jviA1 GLY 31 HA3 0.04 0.01 0.39 -0.51 4.01 3.94 1jviA1 VAL 32 H 0.06 0.18 0.29 -0.55 8.24 8.22 1jviA1 VAL 32 HA 0.06 0.32 0.97 -0.75 4.13 4.73 1jviA1 VAL 32 HB 0.07 -0.01 -0.02 -0.04 2.12 2.12 1jviA1 VAL 32 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 1jviA1 VAL 32 HG23 0.08 -0.00 -0.21 -0.04 0.95 0.77 1jviA1 VAL 33 H 0.09 0.56 0.34 -0.55 8.24 8.68 1jviA1 VAL 33 HA 0.07 0.29 1.09 -0.75 4.13 4.83 1jviA1 VAL 33 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 1jviA1 VAL 33 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 1jviA1 VAL 33 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 1jviA1 ASN 34 H 0.08 0.53 0.26 -0.55 8.53 8.86 1jviA1 ASN 34 HA 0.08 0.28 1.21 -0.75 4.76 5.57 1jviA1 ASN 34 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 1jviA1 ASN 34 HB3 -0.27 -0.02 0.04 -0.04 2.79 2.50 1jviA1 ASN 34 HD21 0.11 -0.10 -0.08 -0.04 7.03 6.91 1jviA1 ASN 34 HD22 0.08 0.49 0.09 -0.04 7.74 8.36 1jviA1 LYS 35 H -0.06 0.78 0.39 -0.55 8.42 8.97 1jviA1 LYS 35 HA 0.06 0.36 1.18 -0.75 4.32 5.17 1jviA1 LYS 35 HB2 0.02 0.02 -0.14 -0.04 1.87 1.73 1jviA1 LYS 35 HB3 0.04 -0.08 0.03 -0.04 1.79 1.74 1jviA1 LYS 35 HG2 0.18 0.01 -0.29 -0.04 1.46 1.32 1jviA1 LYS 35 HG3 0.10 0.03 -0.09 -0.04 1.46 1.45 1jviA1 LYS 35 HD2 -0.07 -0.03 -0.17 -0.04 1.69 1.39 1jviA1 LYS 35 HD3 -0.39 -0.01 -0.14 -0.04 1.68 1.10 1jviA1 LYS 35 HE2 -0.14 0.01 -0.13 -0.04 2.99 2.70 1jviA1 LYS 35 HE3 -0.09 0.01 -0.13 -0.04 2.99 2.74 1jviA1 PHE 36 H 0.29 0.62 0.38 -0.55 8.34 9.08 1jviA1 PHE 36 HA 0.15 0.15 1.25 -0.75 4.62 5.42 1jviA1 PHE 36 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 1jviA1 PHE 36 HB3 0.06 0.04 -0.08 -0.04 3.06 3.03 1jviA1 PHE 36 HD2 -0.03 0.09 -0.27 -0.04 7.28 7.02 1jviA1 PHE 36 HE2 -0.31 -0.05 -0.25 -0.04 7.38 6.73 1jviA1 PHE 36 HZ -0.59 0.06 -0.41 -0.04 7.32 6.34 1jviA1 ASP 37 H 0.26 0.74 0.38 -0.55 8.40 9.24 1jviA1 ASP 37 HA -0.04 0.12 0.75 -0.75 4.63 4.71 1jviA1 ASP 37 HB2 0.23 -0.02 0.05 -0.04 2.71 2.93 1jviA1 ASP 37 HB3 0.25 -0.02 0.25 -0.04 2.70 3.14 1jviA1 ILE 38 H 0.01 0.82 0.29 -0.55 8.25 8.82 1jviA1 ILE 38 HA 0.13 0.17 0.86 -0.75 4.18 4.58 1jviA1 ILE 38 HB 0.12 -0.02 0.21 -0.04 1.89 2.15 1jviA1 ILE 38 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.34 1jviA1 ILE 38 HG13 0.11 0.00 -0.19 -0.04 1.21 1.09 1jviA1 ILE 38 HG23 -0.26 0.00 -0.11 -0.04 0.93 0.52 1jviA1 ILE 38 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 1jviA1 ARG 39 H -0.15 0.69 0.26 -0.55 8.46 8.70 1jviA1 ARG 39 HA 0.00 0.08 0.81 -0.75 4.34 4.48 1jviA1 ARG 39 HB2 -1.29 0.00 0.01 -0.04 1.90 0.58 1jviA1 ARG 39 HB3 -0.93 -0.07 0.04 -0.04 1.80 0.79 1jviA1 ARG 39 HG2 -0.24 0.02 -0.10 -0.04 1.67 1.31 1jviA1 ARG 39 HG3 -0.09 0.17 -0.04 -0.04 1.67 1.67 1jviA1 ARG 39 HD2 -0.11 -0.07 -0.26 -0.04 3.22 2.74 1jviA1 ARG 39 HD3 -0.04 -0.03 -0.15 -0.04 3.22 2.96 1jviA1 PHE 40 H 0.39 0.45 0.49 -0.55 8.34 9.12 1jviA1 PHE 40 HA 0.46 0.14 0.76 -0.75 4.62 5.22 1jviA1 PHE 40 HB2 0.15 0.02 0.06 -0.04 3.15 3.33 1jviA1 PHE 40 HB3 0.26 -0.02 -0.08 -0.04 3.06 3.19 1jviA1 PHE 40 HD2 0.29 0.04 -0.04 -0.04 7.28 7.52 1jviA1 PHE 40 HE2 -0.06 0.01 -0.17 -0.04 7.38 7.11 1jviA1 PHE 40 HZ -0.45 -0.02 -0.11 -0.04 7.32 6.70 1jviA1 CYS 41 H 0.19 0.44 0.25 -0.55 8.50 8.83 1jviA1 CYS 41 HA 0.14 0.20 0.87 -0.75 4.58 5.03 1jviA1 CYS 41 HB2 0.06 0.00 0.01 -0.04 2.97 3.00 1jviA1 CYS 41 HB3 0.04 0.01 -0.24 -0.04 2.97 2.74 1jviA1 GLN 42 H 0.07 0.11 0.07 -0.55 8.47 8.17 1jviA1 GLN 42 HA 0.08 0.08 0.38 -0.75 4.36 4.15 1jviA1 GLN 42 HB2 0.07 0.04 0.10 -0.04 2.15 2.31 1jviA1 GLN 42 HB3 0.05 -0.15 0.08 -0.04 2.02 1.97 1jviA1 GLN 42 HG2 0.06 -0.03 -0.01 -0.04 2.40 2.38 1jviA1 GLN 42 HG3 0.07 0.16 -0.11 -0.04 2.39 2.47 1jviA1 GLN 42 HE21 0.09 0.62 -0.01 -0.04 6.97 7.63 1jviA1 GLN 42 HE22 0.09 0.03 0.01 -0.04 7.69 7.78 1jviA1 PRO 43 HA 0.11 -0.04 0.45 -0.51 4.44 4.45 1jviA1 PRO 43 HB2 0.20 0.17 0.08 -0.04 2.28 2.68 1jviA1 PRO 43 HB3 0.31 -0.06 0.07 -0.04 2.02 2.30 1jviA1 PRO 43 HG2 0.14 0.01 0.11 -0.04 2.03 2.26 1jviA1 PRO 43 HG3 0.21 -0.01 0.08 -0.04 2.03 2.27 1jviA1 PRO 43 HD2 0.12 0.22 0.17 -0.04 3.68 4.15 1jviA1 PRO 43 HD3 0.10 0.13 0.20 -0.04 3.65 4.05 1jviA1 ASN 44 H 0.05 0.09 0.14 -0.55 8.53 8.27 1jviA1 ASN 44 HA 0.02 -0.02 0.26 -0.75 4.76 4.27 1jviA1 ASN 44 HB2 0.05 0.19 -0.12 -0.04 2.88 2.95 1jviA1 ASN 44 HB3 0.02 -0.02 0.15 -0.04 2.79 2.91 1jviA1 ASN 44 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 1jviA1 ASN 44 HD22 0.07 0.10 -0.31 -0.04 7.74 7.56 1jviA1 LYS 45 H 0.04 0.23 -0.20 -0.55 8.42 7.93 1jviA1 LYS 45 HA 0.02 0.14 0.82 -0.75 4.32 4.54 1jviA1 LYS 45 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 1jviA1 LYS 45 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.70 1jviA1 LYS 45 HG2 0.05 0.19 -0.52 -0.04 1.46 1.14 1jviA1 LYS 45 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.33 1jviA1 LYS 45 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 1jviA1 LYS 45 HD3 0.03 0.13 0.04 -0.04 1.68 1.84 1jviA1 LYS 45 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1jviA1 LYS 45 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1jviA1 GLN 46 H 0.03 0.44 0.19 -0.55 8.47 8.58 1jviA1 GLN 46 HA -0.00 0.17 0.78 -0.75 4.36 4.56 1jviA1 GLN 46 HB2 0.00 -0.10 0.01 -0.04 2.15 2.02 1jviA1 GLN 46 HB3 -0.03 0.00 0.02 -0.04 2.02 1.98 1jviA1 GLN 46 HG2 -0.04 -0.01 -0.04 -0.04 2.40 2.28 1jviA1 GLN 46 HG3 -0.01 0.16 -0.08 -0.04 2.39 2.43 1jviA1 GLN 46 HE21 0.04 0.07 -0.02 -0.04 6.97 7.01 1jviA1 GLN 46 HE22 0.02 -0.10 0.00 -0.04 7.69 7.57 1jviA1 ALA 47 H -0.02 0.28 0.17 -0.55 8.40 8.29 1jviA1 ALA 47 HA -0.00 0.16 0.67 -0.75 4.34 4.41 1jviA1 ALA 47 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 1jviA1 MET 48 H -0.04 0.71 0.31 -0.55 8.47 8.90 1jviA1 MET 48 HA -0.04 0.08 0.78 -0.75 4.52 4.59 1jviA1 MET 48 HB2 -0.08 0.10 0.07 -0.04 2.15 2.19 1jviA1 MET 48 HB3 -0.06 -0.11 0.04 -0.04 2.03 1.86 1jviA1 MET 48 HG2 -0.05 -0.01 -0.05 -0.04 2.63 2.47 1jviA1 MET 48 HG3 -0.03 0.03 -0.06 -0.04 2.56 2.45 1jviA1 MET 48 HE3 -0.19 0.01 -0.26 -0.04 2.10 1.62 1jviA1 LYS 49 H -0.03 0.05 0.16 -0.55 8.42 8.05 1jviA1 LYS 49 HA -0.03 0.27 0.64 -0.75 4.32 4.45 1jviA1 LYS 49 HB2 -0.02 -0.08 0.14 -0.04 1.87 1.87 1jviA1 LYS 49 HB3 -0.02 -0.09 0.04 -0.04 1.79 1.68 1jviA1 LYS 49 HG2 -0.02 0.08 0.04 -0.04 1.46 1.53 1jviA1 LYS 49 HG3 -0.02 0.06 -0.00 -0.04 1.46 1.46 1jviA1 LYS 49 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1jviA1 LYS 49 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1jviA1 LYS 49 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1jviA1 LYS 49 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1jviA1 PRO 50 HA -0.04 0.12 0.37 -0.51 4.44 4.38 1jviA1 PRO 50 HB2 -0.04 -0.04 0.09 -0.04 2.28 2.25 1jviA1 PRO 50 HB3 -0.05 0.08 0.05 -0.04 2.02 2.06 1jviA1 PRO 50 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1jviA1 PRO 50 HG3 -0.04 0.13 0.08 -0.04 2.03 2.16 1jviA1 PRO 50 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 1jviA1 PRO 50 HD3 -0.03 0.25 0.24 -0.04 3.65 4.07 1jviA1 ASP 51 H -0.02 0.14 -0.16 -0.55 8.40 7.81 1jviA1 ASP 51 HA -0.01 0.30 0.16 -0.75 4.63 4.32 1jviA1 ASP 51 HB2 -0.01 -0.04 -0.51 -0.04 2.71 2.12 1jviA1 ASP 51 HB3 -0.02 0.04 -0.11 -0.04 2.70 2.57 1jviA1 THR 52 H -0.01 0.08 -0.31 -0.55 8.28 7.49 1jviA1 THR 52 HA 0.00 -0.00 0.37 -0.75 4.39 4.01 1jviA1 THR 52 HB -0.02 0.09 0.12 -0.04 4.32 4.47 1jviA1 THR 52 HG23 -0.02 0.01 -0.32 -0.04 1.22 0.85 1jviA1 ILE 53 H -0.01 0.68 -0.10 -0.55 8.25 8.27 1jviA1 ILE 53 HA 0.05 -0.02 0.27 -0.75 4.18 3.72 1jviA1 ILE 53 HB -0.03 0.07 0.06 -0.04 1.89 1.96 1jviA1 ILE 53 HG12 -0.16 -0.04 -0.07 -0.04 1.49 1.18 1jviA1 ILE 53 HG13 -0.07 -0.02 -0.17 -0.04 1.21 0.92 1jviA1 ILE 53 HG23 -0.10 0.00 -0.18 -0.04 0.93 0.61 1jviA1 ILE 53 HD13 -0.09 0.02 -0.18 -0.04 0.88 0.59 1jviA1 HIS 54 H 0.09 0.69 -0.24 -0.55 8.41 8.41 1jviA1 HIS 54 HA 0.02 -0.00 0.41 -0.75 4.63 4.30 1jviA1 HIS 54 HB2 -0.12 0.01 0.12 -0.04 3.26 3.23 1jviA1 HIS 54 HB3 -0.23 0.15 0.27 -0.04 3.20 3.34 1jviA1 HIS 54 HD2 0.08 -0.05 0.07 -0.04 6.97 7.03 1jviA1 HIS 54 HE1 -0.22 -0.03 -0.18 -0.04 7.75 7.28 1jviA1 THR 55 H 0.02 0.58 0.03 -0.55 8.28 8.36 1jviA1 THR 55 HA -0.06 0.06 0.43 -0.75 4.39 4.05 1jviA1 THR 55 HB 0.01 0.10 0.10 -0.04 4.32 4.49 1jviA1 THR 55 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.97 1jviA1 LEU 56 H 0.03 0.69 -0.06 -0.55 8.37 8.48 1jviA1 LEU 56 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 1jviA1 LEU 56 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.59 1jviA1 LEU 56 HB3 0.03 0.11 0.04 -0.04 1.64 1.79 1jviA1 LEU 56 HG -0.46 -0.01 -0.17 -0.04 1.64 0.96 1jviA1 LEU 56 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.78 1jviA1 LEU 56 HD23 -0.38 0.00 -0.09 -0.04 0.89 0.38 1jviA1 GLU 57 H 0.14 0.56 -0.28 -0.55 8.60 8.47 1jviA1 GLU 57 HA -0.03 -0.04 0.36 -0.75 4.29 3.83 1jviA1 GLU 57 HB2 0.36 -0.00 0.12 -0.04 2.09 2.52 1jviA1 GLU 57 HB3 0.29 0.25 0.24 -0.04 1.99 2.73 1jviA1 GLU 57 HG2 0.19 -0.02 -0.24 -0.04 2.34 2.23 1jviA1 GLU 57 HG3 0.19 0.01 0.06 -0.04 2.34 2.55 1jviA1 HIS 58 H 0.25 0.46 -0.12 -0.55 8.41 8.45 1jviA1 HIS 58 HA 0.04 -0.00 0.40 -0.75 4.63 4.32 1jviA1 HIS 58 HB2 -0.03 0.08 0.21 -0.04 3.26 3.48 1jviA1 HIS 58 HB3 -0.09 -0.00 -0.04 -0.04 3.20 3.03 1jviA1 HIS 58 HD2 0.15 0.02 0.03 -0.04 6.97 7.12 1jviA1 HIS 58 HE1 0.03 0.10 -0.20 -0.04 7.75 7.64 1jviA1 LEU 59 H 0.07 0.62 -0.01 -0.55 8.37 8.51 1jviA1 LEU 59 HA 0.09 0.01 0.47 -0.75 4.35 4.16 1jviA1 LEU 59 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 1jviA1 LEU 59 HB3 0.03 -0.03 0.03 -0.04 1.64 1.62 1jviA1 LEU 59 HG -0.01 0.18 0.04 -0.04 1.64 1.81 1jviA1 LEU 59 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1jviA1 LEU 59 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1jviA1 LEU 60 H -0.05 0.80 -0.08 -0.55 8.37 8.49 1jviA1 LEU 60 HA -0.05 -0.02 0.40 -0.75 4.35 3.93 1jviA1 LEU 60 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 1jviA1 LEU 60 HB3 -0.16 -0.08 -0.04 -0.04 1.64 1.31 1jviA1 LEU 60 HG -0.22 0.10 0.02 -0.04 1.64 1.51 1jviA1 LEU 60 HD13 -0.57 -0.02 -0.12 -0.04 0.93 0.18 1jviA1 LEU 60 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1jviA1 ALA 61 H 0.02 0.65 -0.04 -0.55 8.40 8.48 1jviA1 ALA 61 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 1jviA1 ALA 61 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1jviA1 PHE 62 H 0.19 0.59 -0.13 -0.55 8.34 8.43 1jviA1 PHE 62 HA -0.02 0.00 0.45 -0.75 4.62 4.30 1jviA1 PHE 62 HB2 -0.02 0.05 0.15 -0.04 3.15 3.29 1jviA1 PHE 62 HB3 -0.00 0.10 0.19 -0.04 3.06 3.31 1jviA1 PHE 62 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 1jviA1 PHE 62 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.32 1jviA1 PHE 62 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1jviA1 THR 63 H 0.12 0.52 -0.11 -0.55 8.28 8.26 1jviA1 THR 63 HA -0.11 0.17 0.92 -0.75 4.39 4.61 1jviA1 THR 63 HB 0.10 -0.05 0.09 -0.04 4.32 4.42 1jviA1 THR 63 HG23 0.22 0.03 0.01 -0.04 1.22 1.43 1jviA1 ILE 64 H 0.01 0.75 0.09 -0.55 8.25 8.55 1jviA1 ILE 64 HA 0.05 -0.00 0.37 -0.75 4.18 3.84 1jviA1 ILE 64 HB -0.03 0.06 0.13 -0.04 1.89 2.01 1jviA1 ILE 64 HG12 0.03 -0.05 -0.09 -0.04 1.49 1.33 1jviA1 ILE 64 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1jviA1 ILE 64 HG23 0.00 0.04 -0.06 -0.04 0.93 0.87 1jviA1 ILE 64 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1jviA1 ARG 65 H -0.02 0.32 -0.35 -0.55 8.46 7.86 1jviA1 ARG 65 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1jviA1 ARG 65 HB2 -0.09 0.06 0.01 -0.04 1.90 1.84 1jviA1 ARG 65 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 1jviA1 ARG 65 HG2 -0.02 0.01 0.09 -0.04 1.67 1.72 1jviA1 ARG 65 HG3 -0.04 0.09 0.08 -0.04 1.67 1.77 1jviA1 ARG 65 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1jviA1 ARG 65 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 1jviA1 SER 66 H -0.07 0.27 -0.25 -0.55 8.46 7.86 1jviA1 SER 66 HA -0.12 0.03 0.43 -0.75 4.49 4.08 1jviA1 SER 66 HB2 -0.18 -0.02 0.12 -0.04 3.95 3.83 1jviA1 SER 66 HB3 -0.09 0.24 0.21 -0.04 3.93 4.26 1jviA1 HIS 67 H 0.14 0.32 -0.12 -0.55 8.41 8.20 1jviA1 HIS 67 HA -0.02 0.08 0.53 -0.75 4.63 4.46 1jviA1 HIS 67 HB2 0.03 0.07 0.06 -0.04 3.26 3.38 1jviA1 HIS 67 HB3 0.06 -0.05 0.03 -0.04 3.20 3.21 1jviA1 HIS 67 HD2 -0.03 0.26 0.03 -0.04 6.97 7.19 1jviA1 HIS 67 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 1jviA1 ALA 68 H 0.07 0.45 -0.24 -0.55 8.40 8.14 1jviA1 ALA 68 HA 0.19 -0.03 0.40 -0.75 4.34 4.14 1jviA1 ALA 68 HB3 -0.03 0.03 0.09 -0.04 1.41 1.47 1jviA1 GLU 69 H -0.05 0.34 -0.34 -0.55 8.60 7.99 1jviA1 GLU 69 HA -0.10 0.07 0.33 -0.75 4.29 3.83 1jviA1 GLU 69 HB2 -0.09 -0.07 0.08 -0.04 2.09 1.97 1jviA1 GLU 69 HB3 -0.08 0.05 0.15 -0.04 1.99 2.06 1jviA1 GLU 69 HG2 -0.12 0.29 0.12 -0.04 2.34 2.59 1jviA1 GLU 69 HG3 -0.11 -0.08 -0.21 -0.04 2.34 1.90 1jviA1 LYS 70 H -0.12 0.33 -0.42 -0.55 8.42 7.66 1jviA1 LYS 70 HA -0.17 0.01 0.38 -0.75 4.32 3.79 1jviA1 LYS 70 HB2 -0.23 -0.08 0.11 -0.04 1.87 1.63 1jviA1 LYS 70 HB3 -0.20 0.05 0.11 -0.04 1.79 1.71 1jviA1 LYS 70 HG2 -1.20 0.08 -0.13 -0.04 1.46 0.17 1jviA1 LYS 70 HG3 -0.78 -0.10 -0.21 -0.04 1.46 0.32 1jviA1 LYS 70 HD2 -0.45 -0.08 -0.05 -0.04 1.69 1.07 1jviA1 LYS 70 HD3 -0.22 -0.06 -0.01 -0.04 1.68 1.35 1jviA1 LYS 70 HE2 -0.07 -0.05 0.06 -0.04 2.99 2.90 1jviA1 LYS 70 HE3 -0.00 0.54 0.14 -0.04 2.99 3.63 1jviA1 TYR 71 H -0.13 0.69 -0.32 -0.55 8.29 7.99 1jviA1 TYR 71 HA -0.12 0.01 0.87 -0.75 4.56 4.56 1jviA1 TYR 71 HB2 -0.99 0.21 0.17 -0.04 3.06 2.41 1jviA1 TYR 71 HB3 -0.83 -0.16 -0.00 -0.04 2.98 1.95 1jviA1 TYR 71 HD2 0.05 0.06 0.06 -0.04 7.15 7.28 1jviA1 TYR 71 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 1jviA1 ASP 72 H 0.04 0.08 0.19 -0.55 8.40 8.16 1jviA1 ASP 72 HA -0.09 0.25 0.61 -0.75 4.63 4.65 1jviA1 ASP 72 HB2 0.09 -0.07 0.16 -0.04 2.71 2.85 1jviA1 ASP 72 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 1jviA1 HIS 73 H 0.07 0.02 0.03 -0.55 8.41 7.99 1jviA1 HIS 73 HA 0.07 0.10 0.47 -0.75 4.63 4.51 1jviA1 HIS 73 HB2 0.15 0.00 0.19 -0.04 3.26 3.57 1jviA1 HIS 73 HB3 0.10 -0.03 0.13 -0.04 3.20 3.36 1jviA1 HIS 73 HD2 0.30 0.58 0.07 -0.04 6.97 7.88 1jviA1 HIS 73 HE1 0.41 0.01 0.03 -0.04 7.75 8.16 1jviA1 PHE 74 H -0.44 0.31 -0.48 -0.55 8.34 7.18 1jviA1 PHE 74 HA -0.01 0.12 0.53 -0.75 4.62 4.51 1jviA1 PHE 74 HB2 -0.02 0.21 -0.02 -0.04 3.15 3.28 1jviA1 PHE 74 HB3 -0.01 0.03 -0.46 -0.04 3.06 2.58 1jviA1 PHE 74 HD2 -0.32 0.01 -0.35 -0.04 7.28 6.58 1jviA1 PHE 74 HE2 -0.39 -0.05 -0.14 -0.04 7.38 6.77 1jviA1 PHE 74 HZ -0.86 -0.02 -0.12 -0.04 7.32 6.28 1jviA1 ASP 75 H 0.16 0.43 0.28 -0.55 8.40 8.72 1jviA1 ASP 75 HA -0.08 0.20 0.82 -0.75 4.63 4.83 1jviA1 ASP 75 HB2 0.03 -0.09 0.01 -0.04 2.71 2.62 1jviA1 ASP 75 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 1jviA1 ILE 76 H 0.03 0.18 0.12 -0.55 8.25 8.03 1jviA1 ILE 76 HA 0.11 0.05 0.54 -0.75 4.18 4.12 1jviA1 ILE 76 HB 0.03 0.03 0.07 -0.04 1.89 1.97 1jviA1 ILE 76 HG12 0.04 0.00 0.03 -0.04 1.49 1.53 1jviA1 ILE 76 HG13 0.04 0.02 -0.16 -0.04 1.21 1.06 1jviA1 ILE 76 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 1jviA1 ILE 76 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.82 1jviA1 ILE 77 H 0.07 0.60 0.52 -0.55 8.25 8.89 1jviA1 ILE 77 HA 0.03 0.15 0.82 -0.75 4.18 4.43 1jviA1 ILE 77 HB 0.04 0.07 -0.05 -0.04 1.89 1.91 1jviA1 ILE 77 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.39 1jviA1 ILE 77 HG13 0.04 -0.02 -0.28 -0.04 1.21 0.91 1jviA1 ILE 77 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1jviA1 ILE 77 HD13 0.03 0.00 -0.08 -0.04 0.88 0.78 1jviA1 ASP 78 H 0.06 0.39 0.32 -0.55 8.40 8.62 1jviA1 ASP 78 HA 0.04 0.12 0.51 -0.75 4.63 4.55 1jviA1 ASP 78 HB2 0.03 0.19 -0.29 -0.04 2.71 2.60 1jviA1 ASP 78 HB3 0.04 -0.11 -0.11 -0.04 2.70 2.49 1jviA1 ILE 79 H 0.06 0.32 0.12 -0.55 8.25 8.20 1jviA1 ILE 79 HA 0.12 0.41 1.03 -0.75 4.18 4.99 1jviA1 ILE 79 HB 0.03 -0.03 -0.05 -0.04 1.89 1.79 1jviA1 ILE 79 HG12 -0.01 -0.01 -0.19 -0.04 1.49 1.24 1jviA1 ILE 79 HG13 0.09 0.12 -0.05 -0.04 1.21 1.33 1jviA1 ILE 79 HG23 0.01 -0.00 -0.00 -0.04 0.93 0.89 1jviA1 ILE 79 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 1jviA1 SER 80 H 0.20 0.47 0.30 -0.55 8.46 8.88 1jviA1 SER 80 HA 0.18 0.23 0.93 -0.75 4.49 5.08 1jviA1 SER 80 HB2 0.14 -0.07 0.01 -0.04 3.95 3.99 1jviA1 SER 80 HB3 0.10 0.12 0.08 -0.04 3.93 4.19 1jviA1 PRO 81 HA -0.54 0.15 0.85 -0.51 4.44 4.39 1jviA1 PRO 81 HB2 -0.29 0.13 0.00 -0.04 2.28 2.09 1jviA1 PRO 81 HB3 -0.41 0.01 0.04 -0.04 2.02 1.63 1jviA1 PRO 81 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.95 1jviA1 PRO 81 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1jviA1 PRO 81 HD2 0.07 0.07 0.21 -0.04 3.68 4.00 1jviA1 PRO 81 HD3 0.17 0.15 0.19 -0.04 3.65 4.12 1jviA1 MET 82 H -0.31 0.66 0.38 -0.55 8.47 8.65 1jviA1 MET 82 HA 0.06 0.05 0.61 -0.75 4.52 4.48 1jviA1 MET 82 HB2 -0.12 -0.09 0.15 -0.04 2.15 2.05 1jviA1 MET 82 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 1jviA1 MET 82 HG2 -0.23 -0.01 -0.11 -0.04 2.63 2.24 1jviA1 MET 82 HG3 -0.29 -0.01 -0.26 -0.04 2.56 1.95 1jviA1 MET 82 HE3 -0.80 0.00 -0.20 -0.04 2.10 1.07 1jviA1 GLY 83 H 0.05 0.10 0.09 -0.55 8.43 8.13 1jviA1 GLY 83 HA2 -0.02 0.11 0.23 -0.51 4.01 3.82 1jviA1 GLY 83 HA3 0.02 0.01 0.25 -0.51 4.01 3.78 1jviA1 GLN 85 HA -0.11 0.03 0.20 -0.75 4.36 3.73 1jviA1 GLN 85 HB2 -0.03 -0.04 0.16 -0.04 2.15 2.20 1jviA1 GLN 85 HB3 -0.05 0.05 0.27 -0.04 2.02 2.24 1jviA1 GLN 85 HG2 -0.06 -0.04 -0.03 -0.04 2.40 2.24 1jviA1 GLN 85 HG3 -0.04 0.14 0.47 -0.04 2.39 2.93 1jviA1 GLN 85 HE21 -0.03 -0.05 0.05 -0.04 6.97 6.89 1jviA1 GLN 85 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.60 1jviA1 THR 86 H -0.05 0.16 0.17 -0.55 8.28 8.02 1jviA1 THR 86 HA 0.00 0.22 1.22 -0.75 4.39 5.08 1jviA1 THR 86 HB 0.05 0.16 0.19 -0.04 4.32 4.68 1jviA1 THR 86 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1jviA1 GLY 87 H -0.18 0.23 0.11 -0.55 8.43 8.04 1jviA1 GLY 87 HA2 0.06 0.04 0.44 -0.51 4.01 4.04 1jviA1 GLY 87 HA3 0.04 0.20 0.65 -0.51 4.01 4.38 1jviA1 TYR 88 H 0.14 0.64 0.37 -0.55 8.29 8.88 1jviA1 TYR 88 HA -0.06 0.16 1.10 -0.75 4.56 5.00 1jviA1 TYR 88 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1jviA1 TYR 88 HB3 -0.00 0.09 -0.06 -0.04 2.98 2.97 1jviA1 TYR 88 HD2 -0.05 -0.00 -0.37 -0.04 7.15 6.68 1jviA1 TYR 88 HE2 -0.32 0.01 -0.12 -0.04 6.85 6.38 1jviA1 TYR 89 H 0.19 0.67 0.34 -0.55 8.29 8.94 1jviA1 TYR 89 HA 0.13 0.31 1.02 -0.75 4.56 5.27 1jviA1 TYR 89 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 1jviA1 TYR 89 HB3 0.07 -0.01 -0.07 -0.04 2.98 2.93 1jviA1 TYR 89 HD2 0.06 0.09 -0.10 -0.04 7.15 7.16 1jviA1 TYR 89 HE2 0.06 -0.03 -0.10 -0.04 6.85 6.74 1jviA1 LEU 90 H 0.29 0.48 0.32 -0.55 8.37 8.91 1jviA1 LEU 90 HA 0.13 0.30 1.12 -0.75 4.35 5.15 1jviA1 LEU 90 HB2 0.07 0.02 -0.05 -0.04 1.64 1.64 1jviA1 LEU 90 HB3 0.18 -0.08 0.14 -0.04 1.64 1.84 1jviA1 LEU 90 HG 0.10 -0.03 -0.31 -0.04 1.64 1.36 1jviA1 LEU 90 HD13 0.04 0.04 -0.07 -0.04 0.93 0.91 1jviA1 LEU 90 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 1jviA1 VAL 91 H 0.11 0.86 0.37 -0.55 8.24 9.03 1jviA1 VAL 91 HA 0.11 0.25 1.14 -0.75 4.13 4.87 1jviA1 VAL 91 HB 0.05 -0.05 0.15 -0.04 2.12 2.22 1jviA1 VAL 91 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1jviA1 VAL 91 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1jviA1 VAL 92 H 0.11 0.78 0.37 -0.55 8.24 8.96 1jviA1 VAL 92 HA 0.10 0.09 1.27 -0.75 4.13 4.84 1jviA1 VAL 92 HB 0.21 0.14 -0.03 -0.04 2.12 2.40 1jviA1 VAL 92 HG13 0.07 -0.04 -0.32 -0.04 0.97 0.63 1jviA1 VAL 92 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1jviA1 SER 93 H 0.12 0.78 0.40 -0.55 8.46 9.22 1jviA1 SER 93 HA 0.07 0.11 0.79 -0.75 4.49 4.70 1jviA1 SER 93 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 1jviA1 SER 93 HB3 0.08 -0.10 0.11 -0.04 3.93 3.98 1jviA1 GLY 94 H 0.09 0.48 0.37 -0.55 8.43 8.83 1jviA1 GLY 94 HA2 0.12 -0.06 0.48 -0.51 4.01 4.03 1jviA1 GLY 94 HA3 0.17 0.35 0.82 -0.51 4.01 4.85 1jviA1 GLU 95 H 0.18 0.24 0.23 -0.55 8.60 8.70 1jviA1 GLU 95 HA 0.11 0.10 0.74 -0.75 4.29 4.48 1jviA1 GLU 95 HB2 0.13 0.02 0.18 -0.04 2.09 2.37 1jviA1 GLU 95 HB3 0.10 -0.01 -0.03 -0.04 1.99 2.01 1jviA1 GLU 95 HG2 0.09 -0.05 -0.10 -0.04 2.34 2.24 1jviA1 GLU 95 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 1jviA1 THR 96 H 0.05 0.29 0.20 -0.55 8.28 8.27 1jviA1 THR 96 HA 0.05 0.09 0.34 -0.75 4.39 4.12 1jviA1 THR 96 HB -0.55 0.21 -0.20 -0.04 4.32 3.74 1jviA1 THR 96 HG23 -0.58 0.01 -0.30 -0.04 1.22 0.32 1jviA1 THR 97 H -0.12 0.15 0.15 -0.55 8.28 7.91 1jviA1 THR 97 HA 0.07 0.32 0.99 -0.75 4.39 5.02 1jviA1 THR 97 HB 0.06 -0.00 0.13 -0.04 4.32 4.46 1jviA1 THR 97 HG23 0.05 0.05 -0.17 -0.04 1.22 1.11 1jviA1 SER 98 H 0.16 0.26 0.15 -0.55 8.46 8.48 1jviA1 SER 98 HA -0.13 0.08 0.28 -0.75 4.49 3.96 1jviA1 SER 98 HB2 0.11 -0.01 0.15 -0.04 3.95 4.16 1jviA1 SER 98 HB3 0.10 0.18 -0.02 -0.04 3.93 4.15 1jviA1 ALA 99 H 0.01 0.08 -0.19 -0.55 8.40 7.76 1jviA1 ALA 99 HA -0.00 0.14 0.35 -0.75 4.34 4.07 1jviA1 ALA 99 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1jviA1 GLU 100 H -0.07 0.07 -0.29 -0.55 8.60 7.76 1jviA1 GLU 100 HA 0.01 0.11 0.48 -0.75 4.29 4.13 1jviA1 GLU 100 HB2 -0.05 -0.14 0.15 -0.04 2.09 2.00 1jviA1 GLU 100 HB3 -0.23 0.07 -0.00 -0.04 1.99 1.78 1jviA1 GLU 100 HG2 0.10 0.03 0.04 -0.04 2.34 2.46 1jviA1 GLU 100 HG3 0.13 0.00 0.02 -0.04 2.34 2.45 1jviA1 ILE 101 H -0.32 0.52 -0.10 -0.55 8.25 7.80 1jviA1 ILE 101 HA -0.32 0.03 0.33 -0.75 4.18 3.47 1jviA1 ILE 101 HB -0.49 0.10 0.05 -0.04 1.89 1.51 1jviA1 ILE 101 HG12 -0.89 0.08 -0.12 -0.04 1.49 0.52 1jviA1 ILE 101 HG13 -2.18 -0.02 -0.20 -0.04 1.21 -1.24 1jviA1 ILE 101 HG23 -0.33 -0.00 -0.18 -0.04 0.93 0.37 1jviA1 ILE 101 HD13 -0.67 0.01 -0.15 -0.04 0.88 0.03 1jviA1 VAL 102 H -0.08 0.50 -0.32 -0.55 8.24 7.79 1jviA1 VAL 102 HA 0.11 0.03 0.36 -0.75 4.13 3.87 1jviA1 VAL 102 HB 0.01 0.16 0.11 -0.04 2.12 2.36 1jviA1 VAL 102 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1jviA1 VAL 102 HG23 0.06 0.05 -0.05 -0.04 0.95 0.96 1jviA1 ASP 103 H 0.01 0.34 -0.25 -0.55 8.40 7.95 1jviA1 ASP 103 HA 0.06 0.03 0.43 -0.75 4.63 4.40 1jviA1 ASP 103 HB2 0.14 0.14 0.17 -0.04 2.71 3.13 1jviA1 ASP 103 HB3 0.15 -0.02 0.03 -0.04 2.70 2.81 1jviA1 LEU 104 H 0.00 0.50 -0.11 -0.55 8.37 8.21 1jviA1 LEU 104 HA 0.15 0.03 0.34 -0.75 4.35 4.12 1jviA1 LEU 104 HB2 -0.09 0.05 0.09 -0.04 1.64 1.64 1jviA1 LEU 104 HB3 -0.06 0.07 0.02 -0.04 1.64 1.64 1jviA1 LEU 104 HG 0.06 0.02 -0.08 -0.04 1.64 1.60 1jviA1 LEU 104 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1jviA1 LEU 104 HD23 0.16 0.00 -0.13 -0.04 0.89 0.88 1jviA1 LEU 105 H -0.03 0.76 -0.11 -0.55 8.37 8.44 1jviA1 LEU 105 HA -0.12 -0.02 0.36 -0.75 4.35 3.81 1jviA1 LEU 105 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 1jviA1 LEU 105 HB3 -0.32 -0.04 -0.04 -0.04 1.64 1.20 1jviA1 LEU 105 HG -0.13 0.18 -0.00 -0.04 1.64 1.65 1jviA1 LEU 105 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 1jviA1 LEU 105 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.53 1jviA1 GLU 106 H 0.06 0.59 -0.23 -0.55 8.60 8.48 1jviA1 GLU 106 HA 0.10 0.03 0.42 -0.75 4.29 4.08 1jviA1 GLU 106 HB2 0.09 0.05 0.12 -0.04 2.09 2.30 1jviA1 GLU 106 HB3 0.05 0.07 0.18 -0.04 1.99 2.25 1jviA1 GLU 106 HG2 0.03 -0.03 -0.21 -0.04 2.34 2.08 1jviA1 GLU 106 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1jviA1 ASP 107 H -0.02 0.63 -0.05 -0.55 8.40 8.42 1jviA1 ASP 107 HA -0.08 0.02 0.41 -0.75 4.63 4.22 1jviA1 ASP 107 HB2 -0.05 0.09 0.12 -0.04 2.71 2.83 1jviA1 ASP 107 HB3 -0.09 -0.05 0.03 -0.04 2.70 2.55 1jviA1 THR 108 H -0.20 0.55 -0.28 -0.55 8.28 7.81 1jviA1 THR 108 HA -0.47 0.03 0.35 -0.75 4.39 3.55 1jviA1 THR 108 HB -0.13 0.10 0.16 -0.04 4.32 4.41 1jviA1 THR 108 HG23 -0.06 -0.04 -0.20 -0.04 1.22 0.88 1jviA1 MET 109 H -0.09 0.74 0.00 -0.55 8.47 8.58 1jviA1 MET 109 HA -0.03 -0.03 0.51 -0.75 4.52 4.22 1jviA1 MET 109 HB2 0.02 0.17 0.13 -0.04 2.15 2.43 1jviA1 MET 109 HB3 0.04 -0.04 0.04 -0.04 2.03 2.03 1jviA1 MET 109 HG2 -0.05 -0.07 -0.01 -0.04 2.63 2.46 1jviA1 MET 109 HG3 -0.14 0.02 0.03 -0.04 2.56 2.43 1jviA1 MET 109 HE3 -0.92 -0.01 -0.09 -0.04 2.10 1.04 1jviA1 LYS 110 H -0.05 0.54 -0.27 -0.55 8.42 8.09 1jviA1 LYS 110 HA 0.02 0.02 0.37 -0.75 4.32 3.97 1jviA1 LYS 110 HB2 -0.03 0.11 0.12 -0.04 1.87 2.02 1jviA1 LYS 110 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.70 1jviA1 LYS 110 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1jviA1 LYS 110 HG3 0.01 0.23 0.06 -0.04 1.46 1.72 1jviA1 LYS 110 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1jviA1 LYS 110 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1jviA1 LYS 110 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1jviA1 LYS 110 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1jviA1 GLU 111 H -0.05 0.33 -0.39 -0.55 8.60 7.93 1jviA1 GLU 111 HA 0.05 0.08 0.62 -0.75 4.29 4.29 1jviA1 GLU 111 HB2 0.15 0.03 0.10 -0.04 2.09 2.33 1jviA1 GLU 111 HB3 0.07 0.13 0.16 -0.04 1.99 2.31 1jviA1 GLU 111 HG2 0.10 -0.04 -0.18 -0.04 2.34 2.17 1jviA1 GLU 111 HG3 0.09 -0.03 0.04 -0.04 2.34 2.40 1jviA1 ALA 112 H 0.01 0.59 0.09 -0.55 8.40 8.54 1jviA1 ALA 112 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1jviA1 ALA 112 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1jviA1 VAL 113 H 0.03 0.71 -0.24 -0.55 8.24 8.19 1jviA1 VAL 113 HA 0.03 -0.01 0.41 -0.75 4.13 3.81 1jviA1 VAL 113 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1jviA1 VAL 113 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 1jviA1 VAL 113 HG23 0.03 0.07 -0.03 -0.04 0.95 0.98 1jviA1 GLU 114 H 0.03 0.36 -0.56 -0.55 8.60 7.89 1jviA1 GLU 114 HA 0.02 0.07 0.52 -0.75 4.29 4.14 1jviA1 GLU 114 HB2 0.04 0.16 0.05 -0.04 2.09 2.30 1jviA1 GLU 114 HB3 0.03 -0.12 0.06 -0.04 1.99 1.92 1jviA1 GLU 114 HG2 0.03 0.24 0.09 -0.04 2.34 2.66 1jviA1 GLU 114 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 1jviA1 ILE 115 H 0.03 0.30 -0.24 -0.55 8.25 7.79 1jviA1 ILE 115 HA 0.02 -0.04 0.41 -0.75 4.18 3.83 1jviA1 ILE 115 HB 0.01 0.07 0.02 -0.04 1.89 1.95 1jviA1 ILE 115 HG12 0.06 0.11 0.13 -0.04 1.49 1.74 1jviA1 ILE 115 HG13 0.07 -0.04 0.09 -0.04 1.21 1.29 1jviA1 ILE 115 HG23 -0.04 -0.07 -0.11 -0.04 0.93 0.67 1jviA1 ILE 115 HD13 0.14 -0.02 -0.01 -0.04 0.88 0.94 1jviA1 THR 116 H -0.01 0.03 0.19 -0.55 8.28 7.94 1jviA1 THR 116 HA -0.02 0.25 0.93 -0.75 4.39 4.80 1jviA1 THR 116 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 1jviA1 THR 116 HG23 0.00 0.07 -0.09 -0.04 1.22 1.15 1jviA1 GLU 117 H -0.05 0.10 0.04 -0.55 8.60 8.15 1jviA1 GLU 117 HA -0.07 0.15 0.88 -0.75 4.29 4.49 1jviA1 GLU 117 HB2 -0.04 0.02 -0.12 -0.04 2.09 1.91 1jviA1 GLU 117 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.95 1jviA1 GLU 117 HG2 -0.09 0.08 -0.20 -0.04 2.34 2.09 1jviA1 GLU 117 HG3 -0.07 0.01 0.04 -0.04 2.34 2.28 1jviA1 ILE 118 H -0.13 0.11 0.01 -0.55 8.25 7.68 1jviA1 ILE 118 HA -0.16 0.11 0.31 -0.75 4.18 3.68 1jviA1 ILE 118 HB -0.33 -0.03 0.09 -0.04 1.89 1.57 1jviA1 ILE 118 HG12 -0.16 0.05 0.00 -0.04 1.49 1.34 1jviA1 ILE 118 HG13 -0.15 -0.01 0.05 -0.04 1.21 1.06 1jviA1 ILE 118 HG23 -0.49 0.05 -0.15 -0.04 0.93 0.30 1jviA1 ILE 118 HD13 -0.27 -0.04 -0.00 -0.04 0.88 0.53 1jviA1 PRO 119 HA -0.32 -0.00 0.48 -0.51 4.44 4.08 1jviA1 PRO 119 HB2 -0.53 0.04 0.06 -0.04 2.28 1.81 1jviA1 PRO 119 HB3 -1.34 0.03 0.09 -0.04 2.02 0.75 1jviA1 PRO 119 HG2 -0.80 0.06 0.06 -0.04 2.03 1.31 1jviA1 PRO 119 HG3 -0.78 0.07 0.10 -0.04 2.03 1.39 1jviA1 PRO 119 HD2 -0.18 0.05 0.11 -0.04 3.68 3.63 1jviA1 PRO 119 HD3 -0.20 0.14 0.19 -0.04 3.65 3.74 1jviA1 ALA 120 H -0.13 0.12 0.16 -0.55 8.40 8.00 1jviA1 ALA 120 HA -0.03 -0.05 0.30 -0.75 4.34 3.80 1jviA1 ALA 120 HB3 -0.06 0.09 -0.01 -0.04 1.41 1.38 1jviA1 ALA 121 H -0.12 0.30 -0.33 -0.55 8.40 7.71 1jviA1 ALA 121 HA -0.02 0.17 0.60 -0.75 4.34 4.34 1jviA1 ALA 121 HB3 -0.52 0.02 0.03 -0.04 1.41 0.90 1jviA1 ASN 122 H 0.04 0.48 -0.23 -0.55 8.53 8.28 1jviA1 ASN 122 HA 0.01 0.21 0.73 -0.75 4.76 4.96 1jviA1 ASN 122 HB2 0.01 -0.07 0.10 -0.04 2.88 2.87 1jviA1 ASN 122 HB3 -0.01 0.13 -0.12 -0.04 2.79 2.75 1jviA1 ASN 122 HD21 -0.01 0.05 -0.10 -0.04 7.03 6.93 1jviA1 ASN 122 HD22 -0.03 0.05 -0.25 -0.04 7.74 7.48 1jviA1 GLU 123 H 0.02 0.19 0.13 -0.55 8.60 8.40 1jviA1 GLU 123 HA 0.05 0.12 0.38 -0.75 4.29 4.09 1jviA1 GLU 123 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 1jviA1 GLU 123 HB3 0.02 0.09 0.08 -0.04 1.99 2.14 1jviA1 GLU 123 HG2 0.03 -0.08 0.00 -0.04 2.34 2.26 1jviA1 GLU 123 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1jviA1 LYS 124 H 0.02 -0.02 -0.24 -0.55 8.42 7.63 1jviA1 LYS 124 HA 0.02 0.18 0.59 -0.75 4.32 4.36 1jviA1 LYS 124 HB2 0.01 -0.01 0.05 -0.04 1.87 1.89 1jviA1 LYS 124 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1jviA1 LYS 124 HG2 0.01 0.04 -0.25 -0.04 1.46 1.22 1jviA1 LYS 124 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1jviA1 LYS 124 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1jviA1 LYS 124 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1jviA1 LYS 124 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1jviA1 LYS 124 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1jviA1 GLN 125 H 0.03 0.02 -0.16 -0.55 8.47 7.82 1jviA1 GLN 125 HA 0.03 0.23 0.85 -0.75 4.36 4.71 1jviA1 GLN 125 HB2 0.03 0.12 0.07 -0.04 2.15 2.33 1jviA1 GLN 125 HB3 0.01 0.03 0.17 -0.04 2.02 2.18 1jviA1 GLN 125 HG2 0.01 0.06 -0.14 -0.04 2.40 2.29 1jviA1 GLN 125 HG3 0.01 -0.13 -0.05 -0.04 2.39 2.18 1jviA1 GLN 125 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1jviA1 GLN 125 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 1jviA1 CYS 126 H 0.07 0.28 -0.10 -0.55 8.50 8.21 1jviA1 CYS 126 HA 0.17 0.16 0.86 -0.75 4.58 5.01 1jviA1 CYS 126 HB2 0.28 0.37 -0.01 -0.04 2.97 3.57 1jviA1 CYS 126 HB3 0.16 0.07 0.04 -0.04 2.97 3.20 1jviA1 GLY 127 H 0.15 0.19 0.08 -0.55 8.43 8.31 1jviA1 GLY 127 HA2 0.05 0.17 0.52 -0.51 4.01 4.24 1jviA1 GLY 127 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 1jviA1 GLN 128 H 0.17 0.07 -0.45 -0.55 8.47 7.71 1jviA1 GLN 128 HA 0.04 0.12 0.40 -0.75 4.36 4.17 1jviA1 GLN 128 HB2 -0.03 0.17 -0.18 -0.04 2.15 2.07 1jviA1 GLN 128 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1jviA1 GLN 128 HG2 0.00 -0.23 0.00 -0.04 2.40 2.14 1jviA1 GLN 128 HG3 -0.00 0.07 0.07 -0.04 2.39 2.48 1jviA1 GLN 128 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.90 1jviA1 GLN 128 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1jviA1 ALA 129 H 0.09 0.28 -0.18 -0.55 8.40 8.04 1jviA1 ALA 129 HA 0.21 0.08 0.12 -0.75 4.34 3.99 1jviA1 ALA 129 HB3 0.06 0.06 -0.34 -0.04 1.41 1.16 1jviA1 LYS 130 H 0.05 0.02 -0.49 -0.55 8.42 7.45 1jviA1 LYS 130 HA 0.05 0.14 0.54 -0.75 4.32 4.31 1jviA1 LYS 130 HB2 0.02 0.00 -0.03 -0.04 1.87 1.82 1jviA1 LYS 130 HB3 0.02 0.02 0.04 -0.04 1.79 1.82 1jviA1 LYS 130 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1jviA1 LYS 130 HG3 0.03 -0.09 -0.09 -0.04 1.46 1.27 1jviA1 LYS 130 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1jviA1 LYS 130 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1jviA1 LYS 130 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1jviA1 LYS 130 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1jviA1 LEU 131 H 0.01 0.52 -0.22 -0.55 8.37 8.14 1jviA1 LEU 131 HA -0.02 0.09 0.65 -0.75 4.35 4.32 1jviA1 LEU 131 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 1jviA1 LEU 131 HB3 0.02 0.12 0.18 -0.04 1.64 1.92 1jviA1 LEU 131 HG -0.00 -0.02 -0.13 -0.04 1.64 1.45 1jviA1 LEU 131 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1jviA1 LEU 131 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 1jviA1 HIS 132 H 0.02 0.47 0.05 -0.55 8.41 8.40 1jviA1 HIS 132 HA -0.11 0.23 0.83 -0.75 4.63 4.82 1jviA1 HIS 132 HB2 -0.11 0.10 -0.09 -0.04 3.26 3.12 1jviA1 HIS 132 HB3 -0.15 -0.16 -0.00 -0.04 3.20 2.84 1jviA1 HIS 132 HD2 -0.16 0.45 -0.18 -0.04 6.97 7.04 1jviA1 HIS 132 HE1 -1.82 0.06 -0.18 -0.04 7.75 5.76 1jviA1 ASP 133 H 0.05 0.21 -0.08 -0.55 8.40 8.03 1jviA1 ASP 133 HA 0.01 0.14 0.51 -0.75 4.63 4.53 1jviA1 ASP 133 HB2 0.00 0.24 -0.12 -0.04 2.71 2.79 1jviA1 ASP 133 HB3 0.00 -0.06 -0.15 -0.04 2.70 2.45 1jviA1 LEU 134 H -0.02 0.26 0.09 -0.55 8.37 8.16 1jviA1 LEU 134 HA -0.03 0.08 0.38 -0.75 4.35 4.03 1jviA1 LEU 134 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.62 1jviA1 LEU 134 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 1jviA1 LEU 134 HG -0.02 0.07 -0.19 -0.04 1.64 1.46 1jviA1 LEU 134 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 1jviA1 LEU 134 HD23 -0.04 0.03 -0.23 -0.04 0.89 0.61 1jviA1 GLU 135 H -0.00 0.07 -0.17 -0.55 8.60 7.95 1jviA1 GLU 135 HA 0.01 0.18 0.41 -0.75 4.29 4.13 1jviA1 GLU 135 HB2 0.00 -0.06 0.07 -0.04 2.09 2.05 1jviA1 GLU 135 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1jviA1 GLU 135 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1jviA1 GLU 135 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1jviA1 GLY 136 H 0.00 0.06 -0.26 -0.55 8.43 7.69 1jviA1 GLY 136 HA2 0.01 0.08 0.40 -0.51 4.01 3.99 1jviA1 GLY 136 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 1jviA1 ALA 137 H 0.00 0.47 -0.09 -0.55 8.40 8.23 1jviA1 ALA 137 HA -0.00 0.01 0.37 -0.75 4.34 3.96 1jviA1 ALA 137 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 1jviA1 LYS 138 H 0.02 0.45 -0.25 -0.55 8.42 8.09 1jviA1 LYS 138 HA 0.06 0.03 0.45 -0.75 4.32 4.10 1jviA1 LYS 138 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 1jviA1 LYS 138 HB3 0.04 -0.01 0.05 -0.04 1.79 1.82 1jviA1 LYS 138 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 1jviA1 LYS 138 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 1jviA1 LYS 138 HD2 0.01 -0.16 -0.06 -0.04 1.69 1.44 1jviA1 LYS 138 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1jviA1 LYS 138 HE2 0.02 0.35 -0.02 -0.04 2.99 3.29 1jviA1 LYS 138 HE3 0.00 -0.13 -0.04 -0.04 2.99 2.78 1jviA1 ARG 139 H 0.05 0.51 -0.11 -0.55 8.46 8.36 1jviA1 ARG 139 HA 0.08 0.04 0.44 -0.75 4.34 4.14 1jviA1 ARG 139 HB2 0.03 0.03 0.14 -0.04 1.90 2.07 1jviA1 ARG 139 HB3 0.04 0.07 0.19 -0.04 1.80 2.06 1jviA1 ARG 139 HG2 0.05 -0.00 -0.09 -0.04 1.67 1.59 1jviA1 ARG 139 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1jviA1 ARG 139 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.13 1jviA1 ARG 139 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 1jviA1 LEU 140 H 0.09 0.49 -0.11 -0.55 8.37 8.30 1jviA1 LEU 140 HA 0.30 0.05 0.36 -0.75 4.35 4.30 1jviA1 LEU 140 HB2 0.07 0.11 0.11 -0.04 1.64 1.89 1jviA1 LEU 140 HB3 0.24 -0.02 -0.05 -0.04 1.64 1.77 1jviA1 LEU 140 HG -0.03 -0.07 -0.06 -0.04 1.64 1.44 1jviA1 LEU 140 HD13 0.12 0.00 -0.07 -0.04 0.93 0.95 1jviA1 LEU 140 HD23 0.01 0.05 -0.02 -0.04 0.89 0.89 1jviA1 MET 141 H 0.17 0.44 -0.23 -0.55 8.47 8.31 1jviA1 MET 141 HA 0.35 0.03 0.48 -0.75 4.52 4.62 1jviA1 MET 141 HB2 0.11 0.09 0.12 -0.04 2.15 2.43 1jviA1 MET 141 HB3 0.11 -0.02 -0.02 -0.04 2.03 2.07 1jviA1 MET 141 HG2 0.10 -0.05 -0.01 -0.04 2.63 2.62 1jviA1 MET 141 HG3 0.08 0.13 0.00 -0.04 2.56 2.73 1jviA1 MET 141 HE3 0.03 0.03 -0.32 -0.04 2.10 1.80 1jviA1 ARG 142 H 0.17 0.61 -0.13 -0.55 8.46 8.56 1jviA1 ARG 142 HA 0.11 0.03 0.49 -0.75 4.34 4.21 1jviA1 ARG 142 HB2 0.12 0.11 0.19 -0.04 1.90 2.28 1jviA1 ARG 142 HB3 0.09 -0.05 0.02 -0.04 1.80 1.82 1jviA1 ARG 142 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 1jviA1 ARG 142 HG3 0.08 0.12 0.06 -0.04 1.67 1.90 1jviA1 ARG 142 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1jviA1 ARG 142 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1jviA1 PHE 143 H 0.34 0.50 -0.18 -0.55 8.34 8.44 1jviA1 PHE 143 HA 0.05 0.01 0.35 -0.75 4.62 4.27 1jviA1 PHE 143 HB2 0.10 -0.04 0.07 -0.04 3.15 3.24 1jviA1 PHE 143 HB3 0.20 0.10 0.17 -0.04 3.06 3.48 1jviA1 PHE 143 HD2 0.17 -0.01 -0.03 -0.04 7.28 7.38 1jviA1 PHE 143 HE2 0.07 0.10 0.01 -0.04 7.38 7.51 1jviA1 PHE 143 HZ 0.01 0.05 -0.03 -0.04 7.32 7.31 1jviA1 TRP 144 H 0.40 0.36 -0.34 -0.55 7.97 7.85 1jviA1 TRP 144 HA -0.43 0.06 0.45 -0.75 4.62 3.94 1jviA1 TRP 144 HB2 -0.14 0.02 0.09 -0.04 3.23 3.16 1jviA1 TRP 144 HB3 -0.01 0.06 0.17 -0.04 3.23 3.40 1jviA1 TRP 144 HD1 -0.11 0.04 -0.32 -0.04 7.22 6.79 1jviA1 TRP 144 HE1 -0.14 -0.05 -0.16 -0.04 10.20 9.81 1jviA1 TRP 144 HE3 -1.40 0.02 -0.07 -0.04 7.59 6.11 1jviA1 TRP 144 HZ2 -0.17 -0.07 -0.16 -0.04 7.44 7.01 1jviA1 TRP 144 HZ3 -0.60 0.15 -0.36 -0.04 7.13 6.29 1jviA1 TRP 144 HH2 -0.22 0.05 -0.25 -0.04 7.19 6.73 1jviA1 LEU 145 H 0.21 0.72 0.02 -0.55 8.37 8.78 1jviA1 LEU 145 HA 0.06 -0.02 0.34 -0.75 4.35 3.98 1jviA1 LEU 145 HB2 0.08 0.06 0.11 -0.04 1.64 1.85 1jviA1 LEU 145 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 1jviA1 LEU 145 HG 0.20 0.03 0.06 -0.04 1.64 1.90 1jviA1 LEU 145 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1jviA1 LEU 145 HD23 0.11 -0.01 0.04 -0.04 0.89 0.98 1jviA1 SER 146 H -0.10 0.29 -0.85 -0.55 8.46 7.25 1jviA1 SER 146 HA -0.06 0.02 0.52 -0.75 4.49 4.21 1jviA1 SER 146 HB2 -0.04 -0.14 0.11 -0.04 3.95 3.83 1jviA1 SER 146 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 1jviA1 GLN 147 H -0.34 0.53 -0.30 -0.55 8.47 7.82 1jviA1 GLN 147 HA -0.25 0.07 0.67 -0.75 4.36 4.09 1jviA1 GLN 147 HB2 -0.64 0.00 0.01 -0.04 2.15 1.47 1jviA1 GLN 147 HB3 -0.43 -0.08 0.05 -0.04 2.02 1.51 1jviA1 GLN 147 HG2 -0.75 0.27 0.20 -0.04 2.40 2.08 1jviA1 GLN 147 HG3 -0.84 -0.05 0.05 -0.04 2.39 1.51 1jviA1 GLN 147 HE21 -0.38 -0.11 -0.04 -0.04 6.97 6.40 1jviA1 GLN 147 HE22 -0.78 0.55 0.07 -0.04 7.69 7.49 1jviA1 ASP 148 H -0.17 0.13 0.18 -0.55 8.40 7.99 1jviA1 ASP 148 HA -0.10 0.17 0.65 -0.75 4.63 4.60 1jviA1 ASP 148 HB2 -0.10 0.01 0.18 -0.04 2.71 2.76 1jviA1 ASP 148 HB3 -0.07 -0.16 0.05 -0.04 2.70 2.48 1jviA1 LYS 149 H -0.08 0.21 0.16 -0.55 8.42 8.16 1jviA1 LYS 149 HA -0.10 0.12 0.33 -0.75 4.32 3.91 1jviA1 LYS 149 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.87 1jviA1 LYS 149 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1jviA1 LYS 149 HG2 -0.04 0.08 -0.00 -0.04 1.46 1.46 1jviA1 LYS 149 HG3 -0.04 0.04 0.09 -0.04 1.46 1.52 1jviA1 LYS 149 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1jviA1 LYS 149 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 1jviA1 LYS 149 HE2 0.03 0.06 -0.10 -0.04 2.99 2.94 1jviA1 LYS 149 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1jviA1 GLU 150 H -0.05 0.09 -0.13 -0.55 8.60 7.96 1jviA1 GLU 150 HA -0.03 0.06 0.38 -0.75 4.29 3.95 1jviA1 GLU 150 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 1jviA1 GLU 150 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 1jviA1 GLU 150 HG2 -0.04 -0.10 0.02 -0.04 2.34 2.17 1jviA1 GLU 150 HG3 -0.04 0.08 -0.11 -0.04 2.34 2.22 1jviA1 GLU 151 H -0.09 0.10 -0.40 -0.55 8.60 7.66 1jviA1 GLU 151 HA -0.06 0.07 0.53 -0.75 4.29 4.08 1jviA1 GLU 151 HB2 -0.14 0.02 0.20 -0.04 2.09 2.12 1jviA1 GLU 151 HB3 -0.13 0.15 -0.01 -0.04 1.99 1.96 1jviA1 GLU 151 HG2 -0.07 -0.12 0.04 -0.04 2.34 2.15 1jviA1 GLU 151 HG3 -0.08 0.04 0.06 -0.04 2.34 2.32 1jviA1 LEU 152 H -0.18 0.45 -0.04 -0.55 8.37 8.06 1jviA1 LEU 152 HA -0.21 0.29 0.38 -0.75 4.35 4.05 1jviA1 LEU 152 HB2 -0.16 0.04 0.06 -0.04 1.64 1.54 1jviA1 LEU 152 HB3 -0.19 -0.13 -0.05 -0.04 1.64 1.22 1jviA1 LEU 152 HG -0.47 0.07 -0.14 -0.04 1.64 1.06 1jviA1 LEU 152 HD13 -0.49 -0.01 -0.15 -0.04 0.93 0.24 1jviA1 LEU 152 HD23 -1.23 0.06 -0.17 -0.04 0.89 -0.50 1jviA1 LEU 153 H -0.05 0.30 -0.56 -0.55 8.37 7.51 1jviA1 LEU 153 HA 0.02 0.08 0.63 -0.75 4.35 4.33 1jviA1 LEU 153 HB2 -0.01 0.13 0.08 -0.04 1.64 1.80 1jviA1 LEU 153 HB3 0.01 -0.11 0.13 -0.04 1.64 1.63 1jviA1 LEU 153 HG -0.01 0.17 -0.06 -0.04 1.64 1.70 1jviA1 LEU 153 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.81 1jviA1 LEU 153 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1jviA1 LYS 154 H -0.03 0.65 -0.35 -0.55 8.42 8.13 1jviA1 LYS 154 HA -0.01 0.04 0.84 -0.75 4.32 4.42 1jviA1 LYS 154 HB2 -0.02 0.23 0.30 -0.04 1.87 2.33 1jviA1 LYS 154 HB3 0.00 -0.27 0.08 -0.04 1.79 1.55 1jviA1 LYS 154 HG2 0.00 -0.08 0.00 -0.04 1.46 1.35 1jviA1 LYS 154 HG3 -0.02 0.25 0.06 -0.04 1.46 1.71 1jviA1 LYS 154 HD2 -0.02 0.03 0.05 -0.04 1.69 1.71 1jviA1 LYS 154 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1jviA1 LYS 154 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1jviA1 LYS 154 HE3 -0.02 -0.00 -0.12 -0.04 2.99 2.81 1jviA1 VAL 155 H -0.14 0.23 0.06 -0.55 8.24 7.85 1jviA1 VAL 155 HA -0.61 0.15 0.24 -0.75 4.13 3.15 1jviA1 VAL 155 HB -0.49 -0.04 0.08 -0.04 2.12 1.62 1jviA1 VAL 155 HG13 -1.59 -0.00 -0.15 -0.04 0.97 -0.81 1jviA1 VAL 155 HG23 -0.37 0.01 -0.03 -0.04 0.95 0.53 1jviA1 PHE 156 H -0.00 0.00 -0.33 -0.55 8.34 7.46 1jviA1 PHE 156 HA -0.06 0.28 1.00 -0.75 4.62 5.09 1jviA1 PHE 156 HB2 -0.05 -0.07 0.02 -0.04 3.15 3.00 1jviA1 PHE 156 HB3 -0.04 0.10 0.15 -0.04 3.06 3.23 1jviA1 PHE 156 HD2 -0.06 0.11 -0.24 -0.04 7.28 7.05 1jviA1 PHE 156 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.19 1jviA1 PHE 156 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.13 1jviA1 GLY 157 H -0.01 0.54 -0.35 -0.55 8.43 8.07 1jviA1 GLY 157 HA2 0.01 0.13 0.18 -0.51 4.01 3.83 1jviA1 GLY 157 HA3 0.04 0.17 0.41 -0.51 4.01 4.13