============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 -22.435 20.552 -10.265 -99.200 -91.000 TYR 17 0.840 -18.961 25.441 -20.584 -99.200 -91.000 PHE 20 1.000 -33.606 25.899 -14.378 -99.200 -91.000 TYR 21 0.840 -27.256 19.798 -17.472 -99.200 -91.000 TYR 29 0.840 -21.580 14.659 -11.092 -99.200 -91.000 TYR 35 0.840 -8.763 11.891 -5.277 -99.200 -91.000 TRP 50 1.040 -29.054 16.009 -11.522 -99.200 -91.000 TRP6 50 1.020 -27.919 16.261 -13.615 -99.200 -91.000 HIS 63 0.900 6.076 1.121 -18.157 -99.200 -91.000 TYR 70 0.840 8.572 -1.666 -29.012 -99.200 -91.000 PHE 75 1.000 6.453 3.975 -22.119 -99.200 -91.000 TYR 79 0.840 1.906 4.254 -19.154 -99.200 -91.000 TYR 81 0.840 -9.963 8.434 -17.478 -99.200 -91.000 PHE 87 1.000 0.577 -2.528 -26.448 -99.200 -91.000 TYR 91 0.840 11.651 -6.849 -39.047 -99.200 -91.000 TYR 93 0.840 8.287 -12.625 -34.208 -99.200 -91.000 TRP 109 1.040 -0.733 -0.466 -19.547 -99.200 -91.000 TRP6 109 1.020 -1.291 1.464 -20.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vveA36 VAL 1 HA 0.00 -0.06 0.16 -0.75 4.13 3.49 1vveA36 VAL 1 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 1vveA36 VAL 1 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.72 1vveA36 VAL 1 HG23 -0.01 0.09 -0.23 -0.04 0.95 0.75 1vveA36 LYS 2 H 0.03 0.14 0.10 -0.55 8.42 8.14 1vveA36 LYS 2 HA 0.04 0.17 0.89 -0.75 4.32 4.67 1vveA36 LYS 2 HB2 0.05 0.04 -0.09 -0.04 1.87 1.83 1vveA36 LYS 2 HB3 0.16 -0.00 -0.02 -0.04 1.79 1.89 1vveA36 LYS 2 HG2 0.14 0.01 0.00 -0.04 1.46 1.58 1vveA36 LYS 2 HG3 0.15 -0.24 0.15 -0.04 1.46 1.48 1vveA36 LYS 2 HD2 -0.05 0.19 -0.01 -0.04 1.69 1.78 1vveA36 LYS 2 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.51 1vveA36 LYS 2 HE2 -0.55 -0.08 0.00 -0.04 2.99 2.32 1vveA36 LYS 2 HE3 -0.20 0.04 -0.00 -0.04 2.99 2.78 1vveA36 CYS 3 H 0.24 0.06 0.13 -0.55 8.50 8.39 1vveA36 CYS 3 HA 0.16 0.17 0.65 -0.75 4.58 4.81 1vveA36 CYS 3 HB2 -0.17 0.04 -0.06 -0.04 2.97 2.74 1vveA36 CYS 3 HB3 -0.01 -0.15 -0.01 -0.04 2.97 2.76 1vveA36 GLN 4 H 0.24 0.16 0.09 -0.55 8.47 8.41 1vveA36 GLN 4 HA -0.04 0.17 0.85 -0.75 4.36 4.59 1vveA36 GLN 4 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 1vveA36 GLN 4 HB3 -0.26 0.04 0.25 -0.04 2.02 2.01 1vveA36 GLN 4 HG2 -0.05 -0.11 -0.03 -0.04 2.40 2.16 1vveA36 GLN 4 HG3 0.12 -0.01 0.05 -0.04 2.39 2.50 1vveA36 GLN 4 HE21 0.39 -0.04 -0.01 -0.04 6.97 7.26 1vveA36 GLN 4 HE22 0.13 0.01 -0.00 -0.04 7.69 7.79 1vveA36 SER 5 H -0.04 0.23 0.19 -0.55 8.46 8.29 1vveA36 SER 5 HA 0.25 -0.04 0.21 -0.75 4.49 4.16 1vveA36 SER 5 HB2 0.02 -0.06 0.21 -0.04 3.95 4.08 1vveA36 SER 5 HB3 0.15 0.08 -0.04 -0.04 3.93 4.08 1vveA36 PRO 6 HA -1.05 0.08 0.40 -0.51 4.44 3.36 1vveA36 PRO 6 HB2 -0.66 0.20 -0.08 -0.04 2.28 1.70 1vveA36 PRO 6 HB3 -2.51 -0.07 -0.01 -0.04 2.02 -0.61 1vveA36 PRO 6 HG2 -0.36 0.03 -0.13 -0.04 2.03 1.54 1vveA36 PRO 6 HG3 -0.50 -0.05 -0.13 -0.04 2.03 1.31 1vveA36 PRO 6 HD2 0.22 0.01 0.06 -0.04 3.68 3.94 1vveA36 PRO 6 HD3 -0.05 0.10 -0.03 -0.04 3.65 3.63 1vveA36 PRO 7 HA -0.30 0.05 0.43 -0.51 4.44 4.11 1vveA36 PRO 7 HB2 -0.14 0.10 0.06 -0.04 2.28 2.27 1vveA36 PRO 7 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.94 1vveA36 PRO 7 HG2 -0.12 0.10 -0.01 -0.04 2.03 1.95 1vveA36 PRO 7 HG3 -0.07 0.01 0.05 -0.04 2.03 1.99 1vveA36 PRO 7 HD2 -0.51 0.06 0.14 -0.04 3.68 3.33 1vveA36 PRO 7 HD3 -0.34 0.13 0.17 -0.04 3.65 3.58 1vveA36 SER 8 H -0.14 0.01 0.12 -0.55 8.46 7.90 1vveA36 SER 8 HA -0.20 0.08 0.39 -0.75 4.49 4.00 1vveA36 SER 8 HB2 -0.09 0.08 0.10 -0.04 3.95 4.00 1vveA36 SER 8 HB3 -0.06 -0.04 0.10 -0.04 3.93 3.89 1vveA36 ILE 9 H -0.18 0.66 0.23 -0.55 8.25 8.41 1vveA36 ILE 9 HA -0.06 0.15 0.71 -0.75 4.18 4.23 1vveA36 ILE 9 HB 0.03 -0.10 0.07 -0.04 1.89 1.85 1vveA36 ILE 9 HG12 -0.94 0.02 -0.26 -0.04 1.49 0.26 1vveA36 ILE 9 HG13 -0.29 0.22 -0.15 -0.04 1.21 0.95 1vveA36 ILE 9 HG23 0.08 0.03 -0.16 -0.04 0.93 0.84 1vveA36 ILE 9 HD13 0.08 0.06 -0.27 -0.04 0.88 0.70 1vveA36 SER 10 H 0.01 0.20 0.09 -0.55 8.46 8.22 1vveA36 SER 10 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 1vveA36 SER 10 HB2 0.03 0.05 0.19 -0.04 3.95 4.19 1vveA36 SER 10 HB3 0.05 0.01 0.16 -0.04 3.93 4.11 1vveA36 ASN 11 H -0.00 0.08 0.29 -0.55 8.53 8.36 1vveA36 ASN 11 HA -0.04 -0.03 0.37 -0.75 4.76 4.30 1vveA36 ASN 11 HB2 0.10 -0.02 -0.41 -0.04 2.88 2.50 1vveA36 ASN 11 HB3 -0.03 -0.04 0.23 -0.04 2.79 2.90 1vveA36 ASN 11 HD21 -0.20 0.00 0.04 -0.04 7.03 6.83 1vveA36 ASN 11 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.64 1vveA36 GLY 12 H -0.04 0.50 -0.76 -0.55 8.43 7.58 1vveA36 GLY 12 HA2 -0.04 -0.09 0.83 -0.51 4.01 4.20 1vveA36 GLY 12 HA3 -0.02 0.16 0.22 -0.51 4.01 3.86 1vveA36 ARG 13 H -0.08 0.08 -0.25 -0.55 8.46 7.66 1vveA36 ARG 13 HA -0.13 0.12 0.64 -0.75 4.34 4.21 1vveA36 ARG 13 HB2 -0.09 -0.01 -0.05 -0.04 1.90 1.71 1vveA36 ARG 13 HB3 -0.16 -0.03 0.01 -0.04 1.80 1.58 1vveA36 ARG 13 HG2 -0.14 0.02 0.00 -0.04 1.67 1.51 1vveA36 ARG 13 HG3 -0.10 0.02 -0.16 -0.04 1.67 1.39 1vveA36 ARG 13 HD2 -0.08 0.00 -0.12 -0.04 3.22 2.97 1vveA36 ARG 13 HD3 -0.10 0.00 -0.06 -0.04 3.22 3.02 1vveA36 HIS 14 H -0.30 0.20 0.05 -0.55 8.41 7.81 1vveA36 HIS 14 HA -0.05 0.06 0.71 -0.75 4.63 4.59 1vveA36 HIS 14 HB2 -0.14 -0.03 -0.15 -0.04 3.26 2.90 1vveA36 HIS 14 HB3 -0.84 0.14 -0.42 -0.04 3.20 2.04 1vveA36 HIS 14 HD2 -0.25 -0.14 -0.22 -0.04 6.97 6.31 1vveA36 HIS 14 HE1 -0.09 -0.17 -0.04 -0.04 7.75 7.40 1vveA36 ASN 15 H 0.08 0.47 0.00 -0.55 8.53 8.54 1vveA36 ASN 15 HA -0.13 0.14 0.97 -0.75 4.76 4.99 1vveA36 ASN 15 HB2 -0.08 -0.02 -0.09 -0.04 2.88 2.64 1vveA36 ASN 15 HB3 0.04 0.10 0.17 -0.04 2.79 3.06 1vveA36 ASN 15 HD21 0.07 0.04 -0.02 -0.04 7.03 7.08 1vveA36 ASN 15 HD22 -0.25 0.01 -0.03 -0.04 7.74 7.43 1vveA36 GLY 16 H 0.13 0.20 0.10 -0.55 8.43 8.32 1vveA36 GLY 16 HA2 0.36 0.21 0.82 -0.51 4.01 4.89 1vveA36 GLY 16 HA3 0.58 0.04 0.26 -0.51 4.01 4.38 1vveA36 TYR 17 H 0.07 0.00 -0.03 -0.55 8.29 7.78 1vveA36 TYR 17 HA 0.02 -0.00 0.30 -0.75 4.56 4.12 1vveA36 TYR 17 HB2 0.08 0.04 -0.78 -0.04 3.06 2.36 1vveA36 TYR 17 HB3 0.05 0.03 0.26 -0.04 2.98 3.28 1vveA36 TYR 17 HD2 0.03 0.01 -0.01 -0.04 7.15 7.15 1vveA36 TYR 17 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1vveA36 GLU 18 H 0.02 0.01 -0.24 -0.55 8.60 7.85 1vveA36 GLU 18 HA -0.00 0.13 0.51 -0.75 4.29 4.18 1vveA36 GLU 18 HB2 -0.12 -0.24 0.17 -0.04 2.09 1.86 1vveA36 GLU 18 HB3 0.00 0.21 -0.12 -0.04 1.99 2.04 1vveA36 GLU 18 HG2 -0.09 -0.16 -0.56 -0.04 2.34 1.49 1vveA36 GLU 18 HG3 -0.81 -0.05 -0.33 -0.04 2.34 1.11 1vveA36 ASP 19 H -0.09 0.06 0.19 -0.55 8.40 8.01 1vveA36 ASP 19 HA -0.15 0.18 0.93 -0.75 4.63 4.84 1vveA36 ASP 19 HB2 -0.10 0.06 -0.11 -0.04 2.71 2.52 1vveA36 ASP 19 HB3 -0.07 0.00 0.07 -0.04 2.70 2.66 1vveA36 PHE 20 H -0.01 -0.00 0.20 -0.55 8.34 7.97 1vveA36 PHE 20 HA 0.04 0.17 0.99 -0.75 4.62 5.07 1vveA36 PHE 20 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 1vveA36 PHE 20 HB3 0.01 0.03 -0.02 -0.04 3.06 3.03 1vveA36 PHE 20 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.14 1vveA36 PHE 20 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 1vveA36 PHE 20 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1vveA36 TYR 21 H 0.35 1.01 0.42 -0.55 8.29 9.52 1vveA36 TYR 21 HA 0.14 0.19 0.82 -0.75 4.56 4.95 1vveA36 TYR 21 HB2 0.37 0.20 -0.17 -0.04 3.06 3.42 1vveA36 TYR 21 HB3 -0.08 -0.09 -0.19 -0.04 2.98 2.57 1vveA36 TYR 21 HD2 0.45 0.05 -0.15 -0.04 7.15 7.45 1vveA36 TYR 21 HE2 0.21 -0.03 -0.06 -0.04 6.85 6.92 1vveA36 THR 22 H 0.24 0.01 0.22 -0.55 8.28 8.21 1vveA36 THR 22 HA 0.05 -0.13 0.32 -0.75 4.39 3.87 1vveA36 THR 22 HB 0.00 0.10 0.12 -0.04 4.32 4.50 1vveA36 THR 22 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1vveA36 ASP 23 H -0.02 0.26 0.34 -0.55 8.40 8.44 1vveA36 ASP 23 HA -0.19 0.09 0.75 -0.75 4.63 4.53 1vveA36 ASP 23 HB2 -0.08 -0.09 -0.08 -0.04 2.71 2.41 1vveA36 ASP 23 HB3 -0.05 0.07 0.03 -0.04 2.70 2.71 1vveA36 GLY 24 H -0.15 0.25 0.42 -0.55 8.43 8.40 1vveA36 GLY 24 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 1vveA36 GLY 24 HA3 -0.05 0.03 0.50 -0.51 4.01 3.99 1vveA36 SER 25 H -0.21 0.21 -0.34 -0.55 8.46 7.58 1vveA36 SER 25 HA -0.04 0.16 0.63 -0.75 4.49 4.49 1vveA36 SER 25 HB2 -0.57 -0.08 -0.11 -0.04 3.95 3.15 1vveA36 SER 25 HB3 0.27 0.06 0.08 -0.04 3.93 4.30 1vveA36 VAL 26 H -0.36 0.24 0.13 -0.55 8.24 7.70 1vveA36 VAL 26 HA 0.04 0.18 0.34 -0.75 4.13 3.93 1vveA36 VAL 26 HB -0.03 -0.10 -0.09 -0.04 2.12 1.86 1vveA36 VAL 26 HG13 -0.00 -0.09 -0.20 -0.04 0.97 0.63 1vveA36 VAL 26 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.65 1vveA36 VAL 27 H 0.02 0.28 -0.02 -0.55 8.24 7.96 1vveA36 VAL 27 HA 0.09 0.22 0.80 -0.75 4.13 4.49 1vveA36 VAL 27 HB -0.20 -0.04 -0.05 -0.04 2.12 1.79 1vveA36 VAL 27 HG13 0.29 0.01 -0.57 -0.04 0.97 0.66 1vveA36 VAL 27 HG23 0.04 -0.01 -0.42 -0.04 0.95 0.52 1vveA36 THR 28 H 0.12 0.28 0.06 -0.55 8.28 8.19 1vveA36 THR 28 HA 0.05 0.05 0.32 -0.75 4.39 4.06 1vveA36 THR 28 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 1vveA36 THR 28 HG23 0.06 0.10 -0.08 -0.04 1.22 1.26 1vveA36 TYR 29 H 0.11 0.18 0.25 -0.55 8.29 8.28 1vveA36 TYR 29 HA 0.01 -0.09 0.51 -0.75 4.56 4.24 1vveA36 TYR 29 HB2 -0.01 -0.05 0.16 -0.04 3.06 3.11 1vveA36 TYR 29 HB3 -0.01 0.12 -0.11 -0.04 2.98 2.94 1vveA36 TYR 29 HD2 -0.03 -0.07 -0.18 -0.04 7.15 6.84 1vveA36 TYR 29 HE2 -0.25 -0.06 -0.13 -0.04 6.85 6.37 1vveA36 SER 30 H 0.01 0.25 -0.21 -0.55 8.46 7.96 1vveA36 SER 30 HA 0.02 0.13 0.56 -0.75 4.49 4.45 1vveA36 SER 30 HB2 -0.04 0.01 -0.07 -0.04 3.95 3.82 1vveA36 SER 30 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 1vveA36 CYS 31 H -0.00 0.17 0.15 -0.55 8.50 8.27 1vveA36 CYS 31 HA 0.01 0.18 0.94 -0.75 4.58 4.96 1vveA36 CYS 31 HB2 0.02 0.01 -0.05 -0.04 2.97 2.91 1vveA36 CYS 31 HB3 0.12 -0.01 -0.07 -0.04 2.97 2.97 1vveA36 ASN 32 H -0.03 0.39 0.24 -0.55 8.53 8.59 1vveA36 ASN 32 HA -0.12 -0.04 0.36 -0.75 4.76 4.21 1vveA36 ASN 32 HB2 -0.45 0.12 0.20 -0.04 2.88 2.71 1vveA36 ASN 32 HB3 -0.52 0.00 -0.14 -0.04 2.79 2.09 1vveA36 ASN 32 HD21 -0.15 -0.16 0.13 -0.04 7.03 6.81 1vveA36 ASN 32 HD22 -0.13 -0.02 0.03 -0.04 7.74 7.57 1vveA36 SER 33 H -0.11 0.08 0.15 -0.55 8.46 8.04 1vveA36 SER 33 HA -0.03 0.05 0.48 -0.75 4.49 4.24 1vveA36 SER 33 HB2 -0.06 -0.03 0.21 -0.04 3.95 4.03 1vveA36 SER 33 HB3 -0.05 0.01 0.22 -0.04 3.93 4.07 1vveA36 GLY 34 H 0.01 0.22 0.34 -0.55 8.43 8.45 1vveA36 GLY 34 HA2 0.04 -0.04 0.29 -0.51 4.01 3.80 1vveA36 GLY 34 HA3 0.04 0.17 0.85 -0.51 4.01 4.56 1vveA36 TYR 35 H 0.12 0.35 0.13 -0.55 8.29 8.34 1vveA36 TYR 35 HA -0.04 0.31 0.93 -0.75 4.56 5.01 1vveA36 TYR 35 HB2 -0.04 0.08 -0.03 -0.04 3.06 3.02 1vveA36 TYR 35 HB3 -0.05 -0.10 -0.20 -0.04 2.98 2.59 1vveA36 TYR 35 HD2 -0.03 0.11 -0.35 -0.04 7.15 6.84 1vveA36 TYR 35 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.68 1vveA36 SER 36 H -0.13 0.85 0.01 -0.55 8.46 8.64 1vveA36 SER 36 HA -0.18 0.15 0.76 -0.75 4.49 4.47 1vveA36 SER 36 HB2 -0.13 -0.12 -0.18 -0.04 3.95 3.48 1vveA36 SER 36 HB3 -0.19 0.10 -0.09 -0.04 3.93 3.70 1vveA36 LEU 37 H -0.36 0.14 0.11 -0.55 8.37 7.71 1vveA36 LEU 37 HA -0.08 0.48 0.66 -0.75 4.35 4.66 1vveA36 LEU 37 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.56 1vveA36 LEU 37 HB3 -0.23 -0.08 0.16 -0.04 1.64 1.45 1vveA36 LEU 37 HG -0.02 -0.00 -0.29 -0.04 1.64 1.28 1vveA36 LEU 37 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 1vveA36 LEU 37 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1vveA36 ILE 38 H -0.05 0.25 0.10 -0.55 8.25 8.00 1vveA36 ILE 38 HA 0.02 0.23 0.93 -0.75 4.18 4.60 1vveA36 ILE 38 HB -0.01 -0.00 -0.04 -0.04 1.89 1.80 1vveA36 ILE 38 HG12 -0.06 -0.01 -0.10 -0.04 1.49 1.28 1vveA36 ILE 38 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.00 1vveA36 ILE 38 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1vveA36 ILE 38 HD13 -0.10 0.05 -0.58 -0.04 0.88 0.21 1vveA36 GLY 39 H 0.05 0.18 0.15 -0.55 8.43 8.27 1vveA36 GLY 39 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 1vveA36 GLY 39 HA3 0.01 0.20 0.88 -0.51 4.01 4.59 1vveA36 ASN 40 H -0.00 0.15 0.02 -0.55 8.53 8.15 1vveA36 ASN 40 HA 0.02 -0.00 0.42 -0.75 4.76 4.44 1vveA36 ASN 40 HB2 -0.01 0.09 -0.01 -0.04 2.88 2.92 1vveA36 ASN 40 HB3 -0.00 -0.06 0.09 -0.04 2.79 2.78 1vveA36 ASN 40 HD21 -0.02 -0.10 0.06 -0.04 7.03 6.92 1vveA36 ASN 40 HD22 -0.05 0.65 0.30 -0.04 7.74 8.59 1vveA36 SER 41 H 0.03 0.11 0.12 -0.55 8.46 8.17 1vveA36 SER 41 HA 0.04 0.08 0.34 -0.75 4.49 4.19 1vveA36 SER 41 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 1vveA36 SER 41 HB3 0.08 0.03 0.13 -0.04 3.93 4.13 1vveA36 GLY 42 H -0.03 0.94 -0.18 -0.55 8.43 8.61 1vveA36 GLY 42 HA2 -0.02 -0.09 -0.47 -0.51 4.01 2.93 1vveA36 GLY 42 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1vveA36 VAL 43 H -0.21 0.85 0.36 -0.55 8.24 8.69 1vveA36 VAL 43 HA -0.16 0.39 0.50 -0.75 4.13 4.11 1vveA36 VAL 43 HB 0.06 -0.15 -0.03 -0.04 2.12 1.96 1vveA36 VAL 43 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 1vveA36 VAL 43 HG23 -1.48 -0.01 0.13 -0.04 0.95 -0.45 1vveA36 LEU 44 H 0.16 0.32 0.15 -0.55 8.37 8.46 1vveA36 LEU 44 HA -0.04 0.47 0.91 -0.75 4.35 4.94 1vveA36 LEU 44 HB2 -0.02 0.11 -0.15 -0.04 1.64 1.54 1vveA36 LEU 44 HB3 -0.01 0.00 0.09 -0.04 1.64 1.68 1vveA36 LEU 44 HG -0.11 -0.08 -0.42 -0.04 1.64 0.99 1vveA36 LEU 44 HD13 -0.05 0.04 -0.10 -0.04 0.93 0.77 1vveA36 LEU 44 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1vveA36 CYS 45 H -0.51 0.38 -0.24 -0.55 8.50 7.59 1vveA36 CYS 45 HA -0.76 0.07 0.34 -0.75 4.58 3.46 1vveA36 CYS 45 HB2 -3.47 0.02 -0.19 -0.04 2.97 -0.70 1vveA36 CYS 45 HB3 -0.97 -0.02 -0.16 -0.04 2.97 1.78 1vveA36 SER 46 H -0.26 0.44 -0.10 -0.55 8.46 7.99 1vveA36 SER 46 HA -0.16 -0.15 1.02 -0.75 4.49 4.44 1vveA36 SER 46 HB2 -0.11 0.14 0.05 -0.04 3.95 3.99 1vveA36 SER 46 HB3 -0.08 0.05 0.17 -0.04 3.93 4.02 1vveA36 GLY 47 H -0.15 0.17 0.05 -0.55 8.43 7.95 1vveA36 GLY 47 HA2 -0.07 0.07 0.20 -0.51 4.01 3.70 1vveA36 GLY 47 HA3 -0.07 0.17 0.62 -0.51 4.01 4.23 1vveA36 GLY 48 H -0.17 0.32 -0.09 -0.55 8.43 7.94 1vveA36 GLY 48 HA2 -0.13 -0.01 0.37 -0.51 4.01 3.73 1vveA36 GLY 48 HA3 -0.03 0.07 0.43 -0.51 4.01 3.98 1vveA36 GLU 49 H -0.22 -0.09 -0.92 -0.55 8.60 6.82 1vveA36 GLU 49 HA 0.01 0.21 0.82 -0.75 4.29 4.58 1vveA36 GLU 49 HB2 -0.06 0.19 -0.20 -0.04 2.09 1.98 1vveA36 GLU 49 HB3 -0.05 -0.05 0.14 -0.04 1.99 1.99 1vveA36 GLU 49 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1vveA36 GLU 49 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1vveA36 TRP 50 H 0.06 0.16 -0.19 -0.55 7.97 7.45 1vveA36 TRP 50 HA -0.03 -0.06 0.17 -0.75 4.62 3.95 1vveA36 TRP 50 HB2 0.01 0.01 0.07 -0.04 3.23 3.29 1vveA36 TRP 50 HB3 0.00 0.04 -0.09 -0.04 3.23 3.15 1vveA36 TRP 50 HD1 0.02 0.03 -0.05 -0.04 7.22 7.19 1vveA36 TRP 50 HE1 0.07 0.21 -0.21 -0.04 10.20 10.24 1vveA36 TRP 50 HE3 -0.11 0.00 -0.26 -0.04 7.59 7.18 1vveA36 TRP 50 HZ2 0.38 0.11 -0.38 -0.04 7.44 7.50 1vveA36 TRP 50 HZ3 -0.26 -0.07 -0.49 -0.04 7.13 6.26 1vveA36 TRP 50 HH2 -0.82 0.02 -0.38 -0.04 7.19 5.97 1vveA36 SER 51 H 0.15 0.31 0.22 -0.55 8.46 8.59 1vveA36 SER 51 HA 0.08 0.13 0.77 -0.75 4.49 4.72 1vveA36 SER 51 HB2 0.02 -0.08 0.15 -0.04 3.95 4.00 1vveA36 SER 51 HB3 0.01 0.23 -0.10 -0.04 3.93 4.04 1vveA36 ASP 52 H 0.02 0.11 0.16 -0.55 8.40 8.14 1vveA36 ASP 52 HA 0.00 0.01 0.38 -0.75 4.63 4.27 1vveA36 ASP 52 HB2 -0.00 0.11 -0.38 -0.04 2.71 2.39 1vveA36 ASP 52 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.85 1vveA36 PRO 53 HA -0.20 0.13 0.61 -0.51 4.44 4.46 1vveA36 PRO 53 HB2 0.10 0.13 -0.02 -0.04 2.28 2.44 1vveA36 PRO 53 HB3 0.04 -0.00 -0.04 -0.04 2.02 1.98 1vveA36 PRO 53 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1vveA36 PRO 53 HG3 0.06 0.03 -0.01 -0.04 2.03 2.06 1vveA36 PRO 53 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1vveA36 PRO 53 HD3 0.03 -0.08 0.12 -0.04 3.65 3.68 1vveA36 PRO 54 HA 0.01 0.02 0.64 -0.51 4.44 4.60 1vveA36 PRO 54 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1vveA36 PRO 54 HB3 -0.00 -0.09 -0.23 -0.04 2.02 1.66 1vveA36 PRO 54 HG2 0.11 0.04 -0.02 -0.04 2.03 2.12 1vveA36 PRO 54 HG3 -0.05 0.06 0.07 -0.04 2.03 2.08 1vveA36 PRO 54 HD2 -0.18 0.05 0.18 -0.04 3.68 3.68 1vveA36 PRO 54 HD3 -0.24 0.22 0.26 -0.04 3.65 3.84 1vveA36 THR 55 H 0.01 0.78 0.42 -0.55 8.28 8.95 1vveA36 THR 55 HA 0.04 0.19 0.86 -0.75 4.39 4.73 1vveA36 THR 55 HB -0.02 -0.13 0.10 -0.04 4.32 4.23 1vveA36 THR 55 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1vveA36 CYS 56 H -0.01 0.12 -0.01 -0.55 8.50 8.06 1vveA36 CYS 56 HA -0.01 0.27 0.47 -0.75 4.58 4.55 1vveA36 CYS 56 HB2 0.13 0.19 0.06 -0.04 2.97 3.31 1vveA36 CYS 56 HB3 0.22 -0.12 0.05 -0.04 2.97 3.08 1vveA36 GLN 57 H -0.14 0.48 0.10 -0.55 8.47 8.36 1vveA36 GLN 57 HA -0.59 0.25 0.84 -0.75 4.36 4.10 1vveA36 GLN 57 HB2 -0.16 -0.00 0.07 -0.04 2.15 2.02 1vveA36 GLN 57 HB3 -0.20 0.05 0.14 -0.04 2.02 1.98 1vveA36 GLN 57 HG2 -0.10 -0.02 -0.04 -0.04 2.40 2.20 1vveA36 GLN 57 HG3 -0.08 0.06 -0.04 -0.04 2.39 2.29 1vveA36 GLN 57 HE21 -0.18 -0.00 0.02 -0.04 6.97 6.77 1vveA36 GLN 57 HE22 -0.08 0.02 -0.05 -0.04 7.69 7.54 1vveA36 ILE 58 H -0.22 0.22 0.08 -0.55 8.25 7.77 1vveA36 ILE 58 HA -0.13 0.16 0.87 -0.75 4.18 4.33 1vveA36 ILE 58 HB -0.10 -0.02 0.17 -0.04 1.89 1.90 1vveA36 ILE 58 HG12 -0.15 0.07 -0.08 -0.04 1.49 1.29 1vveA36 ILE 58 HG13 -0.67 -0.02 -0.78 -0.04 1.21 -0.30 1vveA36 ILE 58 HG23 -0.00 0.06 0.06 -0.04 0.93 1.00 1vveA36 ILE 58 HD13 -0.19 -0.01 0.05 -0.04 0.88 0.70 1vveA36 VAL 59 H -0.06 0.18 -0.05 -0.55 8.24 7.75 1vveA36 VAL 59 HA -0.05 0.13 0.76 -0.75 4.13 4.22 1vveA36 VAL 59 HB 0.00 0.11 0.08 -0.04 2.12 2.27 1vveA36 VAL 59 HG13 -0.03 -0.04 -0.15 -0.04 0.97 0.70 1vveA36 VAL 59 HG23 0.03 -0.03 -0.11 -0.04 0.95 0.79 1vveA36 LYS 60 H -0.03 0.16 -0.26 -0.55 8.42 7.74 1vveA36 LYS 60 HA 0.00 0.19 0.37 -0.75 4.32 4.13 1vveA36 LYS 60 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.84 1vveA36 LYS 60 HB3 0.01 0.02 0.15 -0.04 1.79 1.92 1vveA36 LYS 60 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1vveA36 LYS 60 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1vveA36 LYS 60 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1vveA36 LYS 60 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1vveA36 LYS 60 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1vveA36 LYS 60 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1vveA36 CYS 61 H 0.05 0.16 0.15 -0.55 8.50 8.31 1vveA36 CYS 61 HA -0.07 0.10 0.80 -0.75 4.58 4.65 1vveA36 CYS 61 HB2 0.10 -0.16 -0.24 -0.04 2.97 2.62 1vveA36 CYS 61 HB3 0.16 0.01 -0.15 -0.04 2.97 2.94 1vveA36 PRO 62 HA 0.18 0.13 0.56 -0.51 4.44 4.80 1vveA36 PRO 62 HB2 0.25 0.06 0.11 -0.04 2.28 2.65 1vveA36 PRO 62 HB3 0.12 0.06 0.04 -0.04 2.02 2.19 1vveA36 PRO 62 HG2 0.26 -0.04 -0.02 -0.04 2.03 2.19 1vveA36 PRO 62 HG3 0.06 0.16 -0.13 -0.04 2.03 2.08 1vveA36 PRO 62 HD2 -0.28 0.19 0.05 -0.04 3.68 3.60 1vveA36 PRO 62 HD3 -0.10 0.07 -0.06 -0.04 3.65 3.53 1vveA36 HIS 63 H 0.55 0.15 0.01 -0.55 8.41 8.57 1vveA36 HIS 63 HA 0.50 0.11 0.35 -0.75 4.63 4.83 1vveA36 HIS 63 HB2 0.25 0.00 -0.71 -0.04 3.26 2.76 1vveA36 HIS 63 HB3 0.21 -0.13 -0.09 -0.04 3.20 3.15 1vveA36 HIS 63 HD2 0.27 -0.09 -0.10 -0.04 6.97 7.01 1vveA36 HIS 63 HE1 0.17 -0.06 -0.03 -0.04 7.75 7.78 1vveA36 PRO 64 HA -0.75 0.13 0.50 -0.51 4.44 3.80 1vveA36 PRO 64 HB2 -0.75 0.06 0.17 -0.04 2.28 1.71 1vveA36 PRO 64 HB3 -3.23 0.04 0.05 -0.04 2.02 -1.15 1vveA36 PRO 64 HG2 -0.75 -0.01 0.06 -0.04 2.03 1.28 1vveA36 PRO 64 HG3 -2.36 0.04 0.06 -0.04 2.03 -0.28 1vveA36 PRO 64 HD2 -0.56 0.10 0.06 -0.04 3.68 3.24 1vveA36 PRO 64 HD3 -0.60 0.14 0.08 -0.04 3.65 3.22 1vveA36 THR 65 H 0.08 0.49 -0.14 -0.55 8.28 8.16 1vveA36 THR 65 HA 0.14 0.03 0.41 -0.75 4.39 4.21 1vveA36 THR 65 HB 0.12 -0.05 0.08 -0.04 4.32 4.43 1vveA36 THR 65 HG23 0.24 -0.01 -0.12 -0.04 1.22 1.30 1vveA36 ILE 66 H 0.10 0.16 0.15 -0.55 8.25 8.11 1vveA36 ILE 66 HA -0.00 0.14 0.36 -0.75 4.18 3.92 1vveA36 ILE 66 HB -0.12 0.26 -0.04 -0.04 1.89 1.94 1vveA36 ILE 66 HG12 0.01 -0.31 -0.70 -0.04 1.49 0.46 1vveA36 ILE 66 HG13 -0.08 0.00 0.03 -0.04 1.21 1.12 1vveA36 ILE 66 HG23 0.31 0.13 -0.69 -0.04 0.93 0.64 1vveA36 ILE 66 HD13 -0.10 -0.02 -0.36 -0.04 0.88 0.36 1vveA36 SER 67 H -0.03 0.30 0.09 -0.55 8.46 8.27 1vveA36 SER 67 HA -0.01 0.06 0.51 -0.75 4.49 4.29 1vveA36 SER 67 HB2 -0.04 0.04 0.16 -0.04 3.95 4.06 1vveA36 SER 67 HB3 -0.07 0.01 0.18 -0.04 3.93 4.01 1vveA36 ASN 68 H 0.03 0.24 0.27 -0.55 8.53 8.53 1vveA36 ASN 68 HA 0.10 0.02 0.36 -0.75 4.76 4.48 1vveA36 ASN 68 HB2 -0.10 0.09 -0.43 -0.04 2.88 2.39 1vveA36 ASN 68 HB3 -0.03 -0.03 0.27 -0.04 2.79 2.95 1vveA36 ASN 68 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.93 1vveA36 ASN 68 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1vveA36 GLY 69 H 0.11 0.10 -0.53 -0.55 8.43 7.56 1vveA36 GLY 69 HA2 -0.09 0.04 0.38 -0.51 4.01 3.84 1vveA36 GLY 69 HA3 -0.02 -0.01 0.11 -0.51 4.01 3.58 1vveA36 TYR 70 H 0.27 0.01 -0.09 -0.55 8.29 7.93 1vveA36 TYR 70 HA 0.15 0.15 0.19 -0.75 4.56 4.31 1vveA36 TYR 70 HB2 -0.09 -0.04 0.16 -0.04 3.06 3.05 1vveA36 TYR 70 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.00 1vveA36 TYR 70 HD2 -0.07 -0.04 -0.19 -0.04 7.15 6.81 1vveA36 TYR 70 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.62 1vveA36 LEU 71 H 0.20 0.20 0.09 -0.55 8.37 8.32 1vveA36 LEU 71 HA -0.29 0.00 0.98 -0.75 4.35 4.29 1vveA36 LEU 71 HB2 -0.50 -0.15 -0.07 -0.04 1.64 0.87 1vveA36 LEU 71 HB3 -1.47 0.10 -0.42 -0.04 1.64 -0.19 1vveA36 LEU 71 HG -0.31 -0.16 0.04 -0.04 1.64 1.17 1vveA36 LEU 71 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 1vveA36 LEU 71 HD23 -1.44 0.14 -0.05 -0.04 0.89 -0.50 1vveA36 SER 72 H -0.09 0.22 0.01 -0.55 8.46 8.05 1vveA36 SER 72 HA 0.04 0.20 0.72 -0.75 4.49 4.70 1vveA36 SER 72 HB2 0.26 -0.01 -0.07 -0.04 3.95 4.08 1vveA36 SER 72 HB3 0.02 0.01 0.00 -0.04 3.93 3.92 1vveA36 SER 73 H -0.07 0.10 -0.28 -0.55 8.46 7.66 1vveA36 SER 73 HA -0.00 0.14 0.57 -0.75 4.49 4.44 1vveA36 SER 73 HB2 -0.04 0.06 0.14 -0.04 3.95 4.06 1vveA36 SER 73 HB3 -0.07 -0.19 0.32 -0.04 3.93 3.95 1vveA36 GLY 74 H 0.01 -0.04 0.11 -0.55 8.43 7.96 1vveA36 GLY 74 HA2 0.08 0.21 0.83 -0.51 4.01 4.62 1vveA36 GLY 74 HA3 0.08 -0.03 0.33 -0.51 4.01 3.88 1vveA36 PHE 75 H 0.13 -0.02 0.05 -0.55 8.34 7.94 1vveA36 PHE 75 HA 0.23 0.01 0.30 -0.75 4.62 4.41 1vveA36 PHE 75 HB2 -0.09 0.00 -0.17 -0.04 3.15 2.86 1vveA36 PHE 75 HB3 0.00 0.31 -0.38 -0.04 3.06 2.95 1vveA36 PHE 75 HD2 -0.08 0.06 -0.13 -0.04 7.28 7.08 1vveA36 PHE 75 HE2 -0.17 -0.03 -0.08 -0.04 7.38 7.05 1vveA36 PHE 75 HZ 0.37 0.02 -0.09 -0.04 7.32 7.57 1vveA36 LYS 76 H -1.96 0.14 -0.01 -0.55 8.42 6.04 1vveA36 LYS 76 HA -0.22 0.03 0.39 -0.75 4.32 3.77 1vveA36 LYS 76 HB2 -0.19 -0.03 -0.88 -0.04 1.87 0.74 1vveA36 LYS 76 HB3 -0.65 0.10 -0.23 -0.04 1.79 0.96 1vveA36 LYS 76 HG2 -0.09 -0.09 0.16 -0.04 1.46 1.39 1vveA36 LYS 76 HG3 -0.04 0.08 0.08 -0.04 1.46 1.54 1vveA36 LYS 76 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1vveA36 LYS 76 HD3 -0.19 0.03 0.04 -0.04 1.68 1.52 1vveA36 LYS 76 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 1vveA36 LYS 76 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1vveA36 ARG 77 H -0.13 0.16 0.11 -0.55 8.46 8.05 1vveA36 ARG 77 HA 0.10 0.03 0.36 -0.75 4.34 4.07 1vveA36 ARG 77 HB2 -0.06 -0.03 0.13 -0.04 1.90 1.91 1vveA36 ARG 77 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1vveA36 ARG 77 HG2 0.16 0.02 0.09 -0.04 1.67 1.90 1vveA36 ARG 77 HG3 0.12 -0.02 0.11 -0.04 1.67 1.84 1vveA36 ARG 77 HD2 0.02 0.01 0.03 -0.04 3.22 3.25 1vveA36 ARG 77 HD3 0.06 0.00 0.04 -0.04 3.22 3.27 1vveA36 SER 78 H -0.40 -0.01 -0.65 -0.55 8.46 6.85 1vveA36 SER 78 HA -0.17 0.19 0.85 -0.75 4.49 4.60 1vveA36 SER 78 HB2 -0.08 0.05 -0.01 -0.04 3.95 3.88 1vveA36 SER 78 HB3 -0.06 0.05 -0.03 -0.04 3.93 3.86 1vveA36 TYR 79 H 0.06 0.12 0.03 -0.55 8.29 7.95 1vveA36 TYR 79 HA -0.02 0.15 0.70 -0.75 4.56 4.64 1vveA36 TYR 79 HB2 -0.24 0.08 0.04 -0.04 3.06 2.90 1vveA36 TYR 79 HB3 -0.13 -0.05 0.11 -0.04 2.98 2.87 1vveA36 TYR 79 HD2 0.15 -0.02 -0.18 -0.04 7.15 7.06 1vveA36 TYR 79 HE2 -0.14 -0.08 -0.10 -0.04 6.85 6.49 1vveA36 SER 80 H 0.02 0.10 -0.00 -0.55 8.46 8.03 1vveA36 SER 80 HA 0.01 0.37 0.57 -0.75 4.49 4.70 1vveA36 SER 80 HB2 0.12 -0.10 0.11 -0.04 3.95 4.04 1vveA36 SER 80 HB3 0.06 0.16 -0.28 -0.04 3.93 3.82 1vveA36 TYR 81 H 0.34 0.04 0.04 -0.55 8.29 8.16 1vveA36 TYR 81 HA -0.12 0.28 0.30 -0.75 4.56 4.27 1vveA36 TYR 81 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.01 1vveA36 TYR 81 HB3 -0.05 -0.11 0.03 -0.04 2.98 2.81 1vveA36 TYR 81 HD2 -0.02 -0.06 0.04 -0.04 7.15 7.07 1vveA36 TYR 81 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 1vveA36 ASN 82 H -0.15 0.07 -0.54 -0.55 8.53 7.37 1vveA36 ASN 82 HA -0.27 0.08 0.12 -0.75 4.76 3.94 1vveA36 ASN 82 HB2 -0.93 0.28 -0.29 -0.04 2.88 1.89 1vveA36 ASN 82 HB3 -0.21 -0.11 -0.03 -0.04 2.79 2.41 1vveA36 ASN 82 HD21 -0.26 0.12 0.02 -0.04 7.03 6.87 1vveA36 ASN 82 HD22 -0.11 -0.02 -0.03 -0.04 7.74 7.55 1vveA36 ASP 83 H -0.03 0.15 0.04 -0.55 8.40 8.01 1vveA36 ASP 83 HA 0.09 0.05 0.34 -0.75 4.63 4.36 1vveA36 ASP 83 HB2 0.12 -0.09 -0.21 -0.04 2.71 2.48 1vveA36 ASP 83 HB3 0.27 0.08 0.16 -0.04 2.70 3.17 1vveA36 ASN 84 H 0.07 0.04 -0.04 -0.55 8.53 8.05 1vveA36 ASN 84 HA 0.20 0.27 0.53 -0.75 4.76 5.01 1vveA36 ASN 84 HB2 0.07 0.04 -0.14 -0.04 2.88 2.81 1vveA36 ASN 84 HB3 0.05 -0.02 -0.05 -0.04 2.79 2.73 1vveA36 ASN 84 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 1vveA36 ASN 84 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1vveA36 VAL 85 H 0.16 0.75 0.48 -0.55 8.24 9.07 1vveA36 VAL 85 HA -0.08 -0.10 0.85 -0.75 4.13 4.04 1vveA36 VAL 85 HB -0.55 -0.01 0.02 -0.04 2.12 1.54 1vveA36 VAL 85 HG13 -0.07 0.00 0.03 -0.04 0.97 0.90 1vveA36 VAL 85 HG23 -1.09 0.04 0.12 -0.04 0.95 -0.01 1vveA36 ASP 86 H -0.11 -0.01 0.23 -0.55 8.40 7.97 1vveA36 ASP 86 HA 0.03 0.23 0.81 -0.75 4.63 4.94 1vveA36 ASP 86 HB2 -0.05 -0.14 0.22 -0.04 2.71 2.70 1vveA36 ASP 86 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 1vveA36 PHE 87 H 0.24 0.96 0.44 -0.55 8.34 9.42 1vveA36 PHE 87 HA -0.14 0.04 0.96 -0.75 4.62 4.73 1vveA36 PHE 87 HB2 -0.09 -0.18 0.21 -0.04 3.15 3.04 1vveA36 PHE 87 HB3 -0.13 0.26 0.07 -0.04 3.06 3.22 1vveA36 PHE 87 HD2 -0.11 0.11 -0.19 -0.04 7.28 7.05 1vveA36 PHE 87 HE2 -0.20 0.07 -0.11 -0.04 7.38 7.10 1vveA36 PHE 87 HZ -0.53 -0.11 -0.03 -0.04 7.32 6.61 1vveA36 LYS 88 H -0.28 0.79 -0.04 -0.55 8.42 8.33 1vveA36 LYS 88 HA -0.12 0.12 0.79 -0.75 4.32 4.35 1vveA36 LYS 88 HB2 -0.26 -0.28 -0.11 -0.04 1.87 1.19 1vveA36 LYS 88 HB3 -0.65 0.00 -0.05 -0.04 1.79 1.05 1vveA36 LYS 88 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.33 1vveA36 LYS 88 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.23 1vveA36 LYS 88 HD2 -0.15 0.04 -0.18 -0.04 1.69 1.36 1vveA36 LYS 88 HD3 -0.07 0.05 -0.11 -0.04 1.68 1.51 1vveA36 LYS 88 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1vveA36 LYS 88 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1vveA36 CYS 89 H -0.07 0.12 -0.09 -0.55 8.50 7.91 1vveA36 CYS 89 HA -0.05 -0.05 0.35 -0.75 4.58 4.07 1vveA36 CYS 89 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.91 1vveA36 CYS 89 HB3 0.02 -0.03 -0.14 -0.04 2.97 2.77 1vveA36 LYS 90 H 0.03 0.65 0.32 -0.55 8.42 8.86 1vveA36 LYS 90 HA 0.15 -0.03 0.28 -0.75 4.32 3.96 1vveA36 LYS 90 HB2 0.15 0.23 0.29 -0.04 1.87 2.50 1vveA36 LYS 90 HB3 0.25 -0.01 0.09 -0.04 1.79 2.07 1vveA36 LYS 90 HG2 0.17 -0.18 -0.14 -0.04 1.46 1.27 1vveA36 LYS 90 HG3 0.11 -0.06 0.12 -0.04 1.46 1.58 1vveA36 LYS 90 HD2 0.28 0.04 0.00 -0.04 1.69 1.98 1vveA36 LYS 90 HD3 0.17 -0.06 0.00 -0.04 1.68 1.76 1vveA36 LYS 90 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.08 1vveA36 LYS 90 HE3 0.18 0.06 -0.12 -0.04 2.99 3.07 1vveA36 TYR 91 H 0.42 0.18 -0.14 -0.55 8.29 8.20 1vveA36 TYR 91 HA 0.02 0.08 0.45 -0.75 4.56 4.35 1vveA36 TYR 91 HB2 0.06 0.15 -0.43 -0.04 3.06 2.80 1vveA36 TYR 91 HB3 0.06 -0.04 -0.05 -0.04 2.98 2.90 1vveA36 TYR 91 HD2 -0.03 0.07 -0.09 -0.04 7.15 7.07 1vveA36 TYR 91 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.76 1vveA36 GLY 92 H -0.52 0.15 0.07 -0.55 8.43 7.58 1vveA36 GLY 92 HA2 -0.32 -0.01 0.33 -0.51 4.01 3.51 1vveA36 GLY 92 HA3 -0.38 0.05 0.42 -0.51 4.01 3.58 1vveA36 TYR 93 H -0.09 0.12 -0.07 -0.55 8.29 7.69 1vveA36 TYR 93 HA -0.02 0.23 0.70 -0.75 4.56 4.71 1vveA36 TYR 93 HB2 -0.01 -0.21 -0.33 -0.04 3.06 2.46 1vveA36 TYR 93 HB3 -0.01 -0.04 -0.25 -0.04 2.98 2.64 1vveA36 TYR 93 HD2 0.03 -0.20 -0.35 -0.04 7.15 6.58 1vveA36 TYR 93 HE2 0.04 -0.14 -0.02 -0.04 6.85 6.70 1vveA36 LYS 94 H 0.13 0.84 0.28 -0.55 8.42 9.12 1vveA36 LYS 94 HA 0.01 0.14 0.80 -0.75 4.32 4.52 1vveA36 LYS 94 HB2 0.02 0.07 -0.02 -0.04 1.87 1.89 1vveA36 LYS 94 HB3 0.01 -0.06 -0.07 -0.04 1.79 1.64 1vveA36 LYS 94 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1vveA36 LYS 94 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1vveA36 LYS 94 HD2 -0.01 -0.02 -0.43 -0.04 1.69 1.19 1vveA36 LYS 94 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1vveA36 LYS 94 HE2 -0.00 0.00 -0.09 -0.04 2.99 2.85 1vveA36 LYS 94 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1vveA36 LEU 95 H -0.01 0.15 0.07 -0.55 8.37 8.03 1vveA36 LEU 95 HA -0.05 0.20 0.24 -0.75 4.35 3.99 1vveA36 LEU 95 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.68 1vveA36 LEU 95 HB3 -0.09 -0.05 -0.15 -0.04 1.64 1.31 1vveA36 LEU 95 HG -0.03 -0.00 -0.33 -0.04 1.64 1.25 1vveA36 LEU 95 HD13 -0.01 -0.06 -0.01 -0.04 0.93 0.82 1vveA36 LEU 95 HD23 -0.05 0.03 -0.22 -0.04 0.89 0.61 1vveA36 SER 96 H -0.05 1.29 0.34 -0.55 8.46 9.50 1vveA36 SER 96 HA -0.04 0.03 0.47 -0.75 4.49 4.20 1vveA36 SER 96 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.95 1vveA36 SER 96 HB3 -0.04 0.16 0.26 -0.04 3.93 4.28 1vveA36 GLY 97 H -0.05 0.23 0.12 -0.55 8.43 8.19 1vveA36 GLY 97 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 1vveA36 GLY 97 HA3 -0.10 0.29 0.70 -0.51 4.01 4.38 1vveA36 SER 98 H -0.16 0.07 -0.19 -0.55 8.46 7.63 1vveA36 SER 98 HA -0.04 -0.00 0.53 -0.75 4.49 4.22 1vveA36 SER 98 HB2 -0.09 0.19 -0.49 -0.04 3.95 3.51 1vveA36 SER 98 HB3 -0.04 0.03 -0.15 -0.04 3.93 3.74 1vveA36 SER 99 H -0.02 0.17 0.13 -0.55 8.46 8.20 1vveA36 SER 99 HA 0.05 0.10 0.49 -0.75 4.49 4.37 1vveA36 SER 99 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1vveA36 SER 99 HB3 0.04 0.07 0.22 -0.04 3.93 4.23 1vveA36 SER 100 H 0.06 0.04 -0.69 -0.55 8.46 7.32 1vveA36 SER 100 HA 0.18 0.19 0.77 -0.75 4.49 4.88 1vveA36 SER 100 HB2 0.07 0.01 -0.09 -0.04 3.95 3.89 1vveA36 SER 100 HB3 0.06 -0.04 -0.27 -0.04 3.93 3.63 1vveA36 SER 101 H 0.29 0.57 0.12 -0.55 8.46 8.88 1vveA36 SER 101 HA 0.18 0.23 0.80 -0.75 4.49 4.94 1vveA36 SER 101 HB2 0.43 -0.08 -0.09 -0.04 3.95 4.17 1vveA36 SER 101 HB3 0.35 0.04 -0.44 -0.04 3.93 3.84 1vveA36 THR 102 H 0.24 0.89 0.20 -0.55 8.28 9.06 1vveA36 THR 102 HA 0.40 0.23 0.77 -0.75 4.39 5.03 1vveA36 THR 102 HB -0.01 -0.00 -0.11 -0.04 4.32 4.16 1vveA36 THR 102 HG23 -0.00 0.02 -0.56 -0.04 1.22 0.64 1vveA36 CYS 103 H -0.28 0.76 0.22 -0.55 8.50 8.65 1vveA36 CYS 103 HA -1.12 0.19 0.56 -0.75 4.58 3.45 1vveA36 CYS 103 HB2 -1.04 0.08 0.23 -0.04 2.97 2.20 1vveA36 CYS 103 HB3 -0.53 0.07 0.21 -0.04 2.97 2.67 1vveA36 SER 104 H -0.22 0.17 0.14 -0.55 8.46 8.01 1vveA36 SER 104 HA -0.13 0.15 0.14 -0.75 4.49 3.89 1vveA36 SER 104 HB2 -0.08 -0.10 0.05 -0.04 3.95 3.78 1vveA36 SER 104 HB3 -0.04 0.08 -0.06 -0.04 3.93 3.87 1vveA36 PRO 105 HA 0.04 0.06 0.47 -0.51 4.44 4.49 1vveA36 PRO 105 HB2 0.02 0.00 -0.05 -0.04 2.28 2.21 1vveA36 PRO 105 HB3 0.12 0.01 0.02 -0.04 2.02 2.14 1vveA36 PRO 105 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 1vveA36 PRO 105 HG3 0.20 0.06 0.12 -0.04 2.03 2.37 1vveA36 PRO 105 HD2 0.02 0.07 0.19 -0.04 3.68 3.91 1vveA36 PRO 105 HD3 0.10 0.28 0.25 -0.04 3.65 4.24 1vveA36 GLY 106 H -0.04 0.13 0.19 -0.55 8.43 8.16 1vveA36 GLY 106 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1vveA36 GLY 106 HA3 -0.03 0.18 0.70 -0.51 4.01 4.34 1vveA36 ASN 107 H -0.09 0.17 0.03 -0.55 8.53 8.09 1vveA36 ASN 107 HA -0.12 0.35 0.51 -0.75 4.76 4.75 1vveA36 ASN 107 HB2 -0.03 0.13 0.51 -0.04 2.88 3.45 1vveA36 ASN 107 HB3 -0.03 -0.12 -0.07 -0.04 2.79 2.54 1vveA36 ASN 107 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1vveA36 ASN 107 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.64 1vveA36 THR 108 H -0.35 0.33 0.16 -0.55 8.28 7.86 1vveA36 THR 108 HA -0.07 0.05 0.35 -0.75 4.39 3.96 1vveA36 THR 108 HB -0.04 -0.15 -0.07 -0.04 4.32 4.02 1vveA36 THR 108 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 1vveA36 TRP 109 H 0.10 0.16 -0.07 -0.55 7.97 7.61 1vveA36 TRP 109 HA -0.04 0.19 0.55 -0.75 4.62 4.57 1vveA36 TRP 109 HB2 0.00 -0.07 -0.02 -0.04 3.23 3.10 1vveA36 TRP 109 HB3 0.03 0.09 0.01 -0.04 3.23 3.32 1vveA36 TRP 109 HD1 -0.02 0.03 -0.51 -0.04 7.22 6.68 1vveA36 TRP 109 HE1 -0.38 -0.09 -0.20 -0.04 10.20 9.49 1vveA36 TRP 109 HE3 -0.03 0.02 -0.47 -0.04 7.59 7.07 1vveA36 TRP 109 HZ2 -3.10 -0.02 -0.03 -0.04 7.44 4.24 1vveA36 TRP 109 HZ3 -0.10 0.15 0.12 -0.04 7.13 7.25 1vveA36 TRP 109 HH2 -0.32 0.03 0.12 -0.04 7.19 6.98 1vveA36 LYS 110 H 0.06 0.29 0.10 -0.55 8.42 8.32 1vveA36 LYS 110 HA 0.08 -0.05 0.50 -0.75 4.32 4.10 1vveA36 LYS 110 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 1vveA36 LYS 110 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 1vveA36 LYS 110 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 1vveA36 LYS 110 HG3 0.02 -0.13 -0.27 -0.04 1.46 1.04 1vveA36 LYS 110 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1vveA36 LYS 110 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1vveA36 LYS 110 HE2 -0.01 -0.03 -0.14 -0.04 2.99 2.77 1vveA36 LYS 110 HE3 -0.03 0.03 -0.22 -0.04 2.99 2.72 1vveA36 PRO 111 HA 0.03 -0.02 0.37 -0.51 4.44 4.31 1vveA36 PRO 111 HB2 -0.00 0.13 -0.01 -0.04 2.28 2.35 1vveA36 PRO 111 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1vveA36 PRO 111 HG2 0.01 0.09 -0.05 -0.04 2.03 2.04 1vveA36 PRO 111 HG3 0.02 -0.01 0.10 -0.04 2.03 2.10 1vveA36 PRO 111 HD2 0.08 0.18 0.42 -0.04 3.68 4.32 1vveA36 PRO 111 HD3 0.05 0.04 0.25 -0.04 3.65 3.94 1vveA36 GLU 112 H 0.01 -0.01 0.13 -0.55 8.60 8.18 1vveA36 GLU 112 HA 0.04 -0.01 0.43 -0.75 4.29 3.99 1vveA36 GLU 112 HB2 -0.01 -0.08 0.15 -0.04 2.09 2.10 1vveA36 GLU 112 HB3 -0.03 0.14 0.01 -0.04 1.99 2.07 1vveA36 GLU 112 HG2 0.00 -0.00 0.05 -0.04 2.34 2.36 1vveA36 GLU 112 HG3 0.03 0.00 0.10 -0.04 2.34 2.43 1vveA36 LEU 113 H 0.01 -0.04 0.21 -0.55 8.37 7.99 1vveA36 LEU 113 HA -0.44 0.06 0.33 -0.75 4.35 3.55 1vveA36 LEU 113 HB2 -0.09 -0.16 0.09 -0.04 1.64 1.44 1vveA36 LEU 113 HB3 -0.27 0.15 0.10 -0.04 1.64 1.57 1vveA36 LEU 113 HG -0.03 0.17 0.01 -0.04 1.64 1.75 1vveA36 LEU 113 HD13 -0.05 0.02 0.03 -0.04 0.93 0.88 1vveA36 LEU 113 HD23 0.13 -0.03 0.11 -0.04 0.89 1.06 1vveA36 PRO 114 HA -0.22 -0.03 0.28 -0.51 4.44 3.96 1vveA36 PRO 114 HB2 -0.24 -0.11 -0.26 -0.04 2.28 1.63 1vveA36 PRO 114 HB3 -0.30 -0.13 -0.36 -0.04 2.02 1.20 1vveA36 PRO 114 HG2 -0.75 0.07 -0.08 -0.04 2.03 1.22 1vveA36 PRO 114 HG3 -1.17 0.16 0.06 -0.04 2.03 1.03 1vveA36 PRO 114 HD2 -1.46 0.09 0.08 -0.04 3.68 2.36 1vveA36 PRO 114 HD3 -1.78 0.19 0.13 -0.04 3.65 2.14 1vveA36 LYS 115 H -0.12 0.01 -0.37 -0.55 8.42 7.38 1vveA36 LYS 115 HA -0.09 0.07 0.88 -0.75 4.32 4.42 1vveA36 LYS 115 HB2 -0.07 0.18 -0.04 -0.04 1.87 1.89 1vveA36 LYS 115 HB3 -0.06 -0.15 0.28 -0.04 1.79 1.82 1vveA36 LYS 115 HG2 -0.05 -0.04 -0.16 -0.04 1.46 1.16 1vveA36 LYS 115 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.34 1vveA36 LYS 115 HD2 -0.05 0.08 -0.02 -0.04 1.69 1.66 1vveA36 LYS 115 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.54 1vveA36 LYS 115 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1vveA36 LYS 115 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1vveA36 CYS 116 H -0.07 0.23 -0.02 -0.55 8.50 8.09 1vveA36 CYS 116 HA -0.01 0.13 0.29 -0.75 4.58 4.23 1vveA36 CYS 116 HB2 -0.04 -0.10 -0.23 -0.04 2.97 2.55 1vveA36 CYS 116 HB3 -0.15 0.03 0.17 -0.04 2.97 2.98 1vveA36 VAL 117 H 0.01 1.12 0.62 -0.55 8.24 9.44 1vveA36 VAL 117 HA -0.06 0.17 0.83 -0.75 4.13 4.32 1vveA36 VAL 117 HB 0.02 -0.16 0.14 -0.04 2.12 2.08 1vveA36 VAL 117 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1vveA36 VAL 117 HG23 -0.00 0.03 0.10 -0.04 0.95 1.04 1vveA36 ARG 118 H 0.09 0.12 0.10 -0.55 8.46 8.21 1vveA36 ARG 118 HA 0.18 0.23 0.85 -0.75 4.34 4.84 1vveA36 ARG 118 HB2 0.11 0.02 0.09 -0.04 1.90 2.07 1vveA36 ARG 118 HB3 0.48 0.17 -0.04 -0.04 1.80 2.37 1vveA36 ARG 118 HG2 0.15 0.00 0.05 -0.04 1.67 1.84 1vveA36 ARG 118 HG3 0.09 -0.03 0.12 -0.04 1.67 1.81 1vveA36 ARG 118 HD2 0.09 0.00 0.04 -0.04 3.22 3.31 1vveA36 ARG 118 HD3 0.17 0.04 0.02 -0.04 3.22 3.41