============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 1 0.900 -44.918 -8.146 35.537 -99.200 -91.000 PHE 3 1.000 -34.200 -7.154 27.367 -99.200 -91.000 HIS 7 0.900 -28.217 -15.373 23.808 -99.200 -91.000 TYR 26 0.840 -22.965 -6.693 29.247 -99.200 -91.000 TYR 28 0.840 -33.156 -2.074 27.095 -99.200 -91.000 TRP 29 1.040 -29.530 -7.086 32.503 -99.200 -91.000 TRP6 29 1.020 -27.359 -7.154 33.441 -99.200 -91.000 TYR 32 0.840 -34.518 -0.467 32.308 -99.200 -91.000 TYR 34 0.840 -27.777 -1.799 36.617 -99.200 -91.000 TYR 44 0.840 -25.759 -11.049 30.573 -99.200 -91.000 PHE 50 1.000 -15.802 -9.076 27.389 -99.200 -91.000 PHE 58 1.000 -11.573 2.879 25.633 -99.200 -91.000 TRP 69 1.040 -21.353 9.046 26.732 -99.200 -91.000 TRP6 69 1.020 -20.796 7.023 25.658 -99.200 -91.000 TYR 82 0.840 -8.637 6.738 24.483 -99.200 -91.000 TYR 102 0.840 -18.323 3.036 34.414 -99.200 -91.000 TYR 106 0.840 -21.767 8.703 34.798 -99.200 -91.000 TRP 107 1.040 -23.973 8.821 30.295 -99.200 -91.000 TRP6 107 1.020 -24.291 11.051 30.979 -99.200 -91.000 HIS 112 0.900 -36.343 6.950 33.945 -99.200 -91.000 PHE 122 1.000 -29.050 3.174 19.317 -99.200 -91.000 TYR 128 0.840 -17.828 -9.121 7.873 -99.200 -91.000 TYR 131 0.840 -20.724 -7.792 16.191 -99.200 -91.000 PHE 135 1.000 -18.786 -17.911 18.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvyC1 HIS 8 HA 0.04 -0.08 0.22 -0.75 4.63 4.05 2vvyC1 HIS 8 HB2 0.05 -0.03 0.10 -0.04 3.26 3.35 2vvyC1 HIS 8 HB3 0.05 -0.00 -0.03 -0.04 3.20 3.17 2vvyC1 HIS 8 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 2vvyC1 HIS 8 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2vvyC1 VAL 9 H 0.08 0.11 0.08 -0.55 8.24 7.96 2vvyC1 VAL 9 HA 0.19 0.17 0.81 -0.75 4.13 4.55 2vvyC1 VAL 9 HB 0.06 0.03 -0.06 -0.04 2.12 2.11 2vvyC1 VAL 9 HG13 0.04 0.05 0.10 -0.04 0.97 1.12 2vvyC1 VAL 9 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 2vvyC1 PHE 10 H 0.31 0.10 0.13 -0.55 8.34 8.33 2vvyC1 PHE 10 HA 0.13 0.04 0.54 -0.75 4.62 4.58 2vvyC1 PHE 10 HB2 0.31 0.02 0.08 -0.04 3.15 3.52 2vvyC1 PHE 10 HB3 0.22 -0.02 0.12 -0.04 3.06 3.34 2vvyC1 PHE 10 HD2 0.27 0.01 -0.07 -0.04 7.28 7.45 2vvyC1 PHE 10 HE2 0.19 0.04 -0.05 -0.04 7.38 7.52 2vvyC1 PHE 10 HZ 0.11 -0.08 -0.04 -0.04 7.32 7.27 2vvyC1 SER 11 H -0.39 0.14 0.11 -0.55 8.46 7.78 2vvyC1 SER 11 HA -0.28 0.25 0.91 -0.75 4.49 4.62 2vvyC1 SER 11 HB2 -0.11 0.07 -0.05 -0.04 3.95 3.82 2vvyC1 SER 11 HB3 -0.17 -0.05 0.14 -0.04 3.93 3.81 2vvyC1 PRO 12 HA -0.29 0.04 0.42 -0.51 4.44 4.10 2vvyC1 PRO 12 HB2 -0.23 -0.13 -0.05 -0.04 2.28 1.82 2vvyC1 PRO 12 HB3 0.13 0.03 -0.03 -0.04 2.02 2.12 2vvyC1 PRO 12 HG2 -0.51 0.09 -0.03 -0.04 2.03 1.54 2vvyC1 PRO 12 HG3 0.23 0.12 -0.04 -0.04 2.03 2.29 2vvyC1 PRO 12 HD2 -0.36 0.10 0.13 -0.04 3.68 3.51 2vvyC1 PRO 12 HD3 -0.23 0.35 -0.03 -0.04 3.65 3.70 2vvyC1 GLN 13 H -0.06 0.16 0.17 -0.55 8.47 8.20 2vvyC1 GLN 13 HA -0.20 0.15 0.40 -0.75 4.36 3.96 2vvyC1 HIS 14 H 0.00 0.08 -0.31 -0.55 8.41 7.64 2vvyC1 HIS 14 HA -0.04 0.18 0.68 -0.75 4.63 4.69 2vvyC1 HIS 14 HB2 0.10 0.06 -0.06 -0.04 3.26 3.32 2vvyC1 HIS 14 HB3 0.04 0.02 0.05 -0.04 3.20 3.27 2vvyC1 HIS 14 HD2 0.08 0.02 -0.07 -0.04 6.97 6.96 2vvyC1 HIS 14 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 2vvyC1 CYS 15 H -0.23 0.43 -0.52 -0.55 8.50 7.64 2vvyC1 CYS 15 HA -1.04 0.05 0.28 -0.75 4.58 3.11 2vvyC1 CYS 15 HB2 -0.42 0.09 0.06 -0.04 2.97 2.65 2vvyC1 CYS 15 HB3 -0.29 -0.03 0.04 -0.04 2.97 2.65 2vvyC1 GLY 16 H -0.18 0.16 -0.19 -0.55 8.43 7.68 2vvyC1 GLY 16 HA2 -0.14 -0.00 0.51 -0.51 4.01 3.86 2vvyC1 GLY 16 HA3 -0.11 0.03 0.27 -0.51 4.01 3.70 2vvyC1 CYS 17 H -0.06 0.17 -0.43 -0.55 8.50 7.64 2vvyC1 CYS 17 HA -0.01 0.00 0.33 -0.75 4.58 4.16 2vvyC1 CYS 17 HB2 0.10 0.18 0.13 -0.04 2.97 3.33 2vvyC1 CYS 17 HB3 0.06 0.07 0.08 -0.04 2.97 3.14 2vvyC1 ASP 18 H 0.00 0.16 0.25 -0.55 8.40 8.26 2vvyC1 ASP 18 HA -0.02 -0.22 0.98 -0.75 4.63 4.62 2vvyC1 ASP 18 HB2 -0.01 0.03 0.14 -0.04 2.71 2.82 2vvyC1 ASP 18 HB3 -0.02 0.08 0.13 -0.04 2.70 2.85 2vvyC1 ARG 19 H 0.01 0.12 0.11 -0.55 8.46 8.16 2vvyC1 ARG 19 HA -0.02 0.21 0.48 -0.75 4.34 4.26 2vvyC1 ARG 19 HB2 0.00 -0.12 -0.12 -0.04 1.90 1.63 2vvyC1 ARG 19 HB3 -0.01 0.16 0.07 -0.04 1.80 1.97 2vvyC1 ARG 19 HG2 -0.04 0.12 0.13 -0.04 1.67 1.83 2vvyC1 ARG 19 HG3 -0.02 0.17 -0.45 -0.04 1.67 1.33 2vvyC1 ARG 19 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2vvyC1 ARG 19 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 2vvyC1 LEU 20 H 0.01 0.30 0.10 -0.55 8.37 8.23 2vvyC1 LEU 20 HA 0.08 0.09 0.86 -0.75 4.35 4.62 2vvyC1 LEU 20 HB2 0.25 0.12 -0.01 -0.04 1.64 1.96 2vvyC1 LEU 20 HB3 0.19 0.00 -0.04 -0.04 1.64 1.75 2vvyC1 LEU 20 HG -0.00 0.03 -0.20 -0.04 1.64 1.43 2vvyC1 LEU 20 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 2vvyC1 LEU 20 HD23 -0.26 0.00 -0.08 -0.04 0.89 0.51 2vvyC1 THR 21 H 0.11 0.03 0.12 -0.55 8.28 7.99 2vvyC1 THR 21 HA 0.11 0.24 0.77 -0.75 4.39 4.76 2vvyC1 THR 21 HB 0.07 -0.13 0.18 -0.04 4.32 4.40 2vvyC1 THR 21 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2vvyC1 SER 22 H 0.06 0.01 0.16 -0.55 8.46 8.14 2vvyC1 SER 22 HA -0.03 0.28 0.81 -0.75 4.49 4.80 2vvyC1 SER 22 HB2 0.00 0.12 0.08 -0.04 3.95 4.11 2vvyC1 SER 22 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 2vvyC1 ILE 23 H -0.31 0.25 0.16 -0.55 8.25 7.80 2vvyC1 ILE 23 HA -1.02 0.21 0.57 -0.75 4.18 3.18 2vvyC1 ILE 23 HB -0.82 0.10 0.10 -0.04 1.89 1.23 2vvyC1 ILE 23 HG12 -0.18 -0.05 -0.03 -0.04 1.49 1.19 2vvyC1 ILE 23 HG13 -0.53 0.07 0.08 -0.04 1.21 0.78 2vvyC1 ILE 23 HG23 -0.17 -0.00 -0.07 -0.04 0.93 0.65 2vvyC1 ILE 23 HD13 -0.10 0.00 0.03 -0.04 0.88 0.77 2vvyC1 ASP 24 H -0.14 0.02 -0.26 -0.55 8.40 7.47 2vvyC1 ASP 24 HA -0.09 0.17 0.49 -0.75 4.63 4.45 2vvyC1 ASP 24 HB2 -0.04 -0.02 0.01 -0.04 2.71 2.63 2vvyC1 ASP 24 HB3 -0.04 0.07 0.07 -0.04 2.70 2.76 2vvyC1 ASP 25 H -0.07 0.20 -0.41 -0.55 8.40 7.57 2vvyC1 ASP 25 HA 0.02 0.12 0.57 -0.75 4.63 4.59 2vvyC1 ASP 25 HB2 -0.01 0.20 0.06 -0.04 2.71 2.91 2vvyC1 ASP 25 HB3 -0.12 0.01 0.08 -0.04 2.70 2.62 2vvyC1 VAL 26 H -0.09 0.30 -0.63 -0.55 8.24 7.28 2vvyC1 VAL 26 HA 0.02 0.08 0.20 -0.75 4.13 3.68 2vvyC1 VAL 26 HB -0.01 0.06 0.07 -0.04 2.12 2.20 2vvyC1 VAL 26 HG13 0.27 0.05 -0.09 -0.04 0.97 1.15 2vvyC1 VAL 26 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 2vvyC1 ARG 27 H -0.18 0.18 -0.15 -0.55 8.46 7.76 2vvyC1 ARG 27 HA -0.19 0.15 0.43 -0.75 4.34 3.97 2vvyC1 ARG 27 HB2 -0.67 0.02 0.06 -0.04 1.90 1.26 2vvyC1 ARG 27 HB3 -0.19 -0.01 0.05 -0.04 1.80 1.61 2vvyC1 ARG 27 HG2 -0.06 -0.02 -0.17 -0.04 1.67 1.38 2vvyC1 ARG 27 HG3 -0.20 0.08 0.02 -0.04 1.67 1.52 2vvyC1 ARG 27 HD2 -0.11 -0.05 -0.03 -0.04 3.22 3.00 2vvyC1 ARG 27 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 2vvyC1 GLN 28 H -0.02 0.14 -0.21 -0.55 8.47 7.83 2vvyC1 GLN 28 HA 0.08 0.08 0.39 -0.75 4.36 4.16 2vvyC1 GLN 28 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 2vvyC1 GLN 28 HB3 0.18 0.04 -0.00 -0.04 2.02 2.19 2vvyC1 GLN 28 HG2 0.09 0.02 0.08 -0.04 2.40 2.55 2vvyC1 GLN 28 HG3 0.07 0.02 0.03 -0.04 2.39 2.48 2vvyC1 GLN 28 HE21 0.09 -0.03 0.02 -0.04 6.97 7.02 2vvyC1 GLN 28 HE22 0.10 0.04 0.02 -0.04 7.69 7.81 2vvyC1 CYS 29 H 0.01 0.36 -0.49 -0.55 8.50 7.83 2vvyC1 CYS 29 HA 0.19 -0.06 0.28 -0.75 4.58 4.23 2vvyC1 CYS 29 HB2 -0.41 -0.02 0.03 -0.04 2.97 2.52 2vvyC1 CYS 29 HB3 -0.05 0.13 0.11 -0.04 2.97 3.12 2vvyC1 LEU 30 H 0.11 0.54 -0.00 -0.55 8.37 8.47 2vvyC1 LEU 30 HA 0.20 0.02 0.39 -0.75 4.35 4.22 2vvyC1 LEU 30 HB2 0.22 0.06 0.12 -0.04 1.64 2.01 2vvyC1 LEU 30 HB3 0.24 0.04 0.00 -0.04 1.64 1.87 2vvyC1 LEU 30 HG 0.18 0.15 0.09 -0.04 1.64 2.02 2vvyC1 LEU 30 HD13 0.32 -0.01 -0.07 -0.04 0.93 1.13 2vvyC1 LEU 30 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 2vvyC1 THR 31 H 0.14 0.49 -0.25 -0.55 8.28 8.11 2vvyC1 THR 31 HA 0.13 0.11 0.41 -0.75 4.39 4.29 2vvyC1 THR 31 HB 0.12 0.06 0.15 -0.04 4.32 4.60 2vvyC1 THR 31 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 2vvyC1 GLU 32 H 0.22 0.49 -0.12 -0.55 8.60 8.65 2vvyC1 GLU 32 HA 0.32 0.01 0.35 -0.75 4.29 4.22 2vvyC1 GLU 32 HB2 0.34 0.11 0.16 -0.04 2.09 2.66 2vvyC1 GLU 32 HB3 0.54 -0.09 0.04 -0.04 1.99 2.44 2vvyC1 GLU 32 HG2 0.53 -0.01 0.03 -0.04 2.34 2.85 2vvyC1 GLU 32 HG3 0.24 0.08 0.08 -0.04 2.34 2.70 2vvyC1 TYR 33 H 0.33 0.50 -0.31 -0.55 8.29 8.27 2vvyC1 TYR 33 HA 0.26 -0.01 0.45 -0.75 4.56 4.50 2vvyC1 TYR 33 HB2 -0.22 -0.04 0.03 -0.04 3.06 2.79 2vvyC1 TYR 33 HB3 0.02 0.15 0.16 -0.04 2.98 3.28 2vvyC1 TYR 33 HD2 -0.14 -0.00 -0.03 -0.04 7.15 6.93 2vvyC1 TYR 33 HE2 0.14 0.04 -0.11 -0.04 6.85 6.87 2vvyC1 ILE 34 H 0.16 0.61 -0.08 -0.55 8.25 8.39 2vvyC1 ILE 34 HA -0.25 0.02 0.37 -0.75 4.18 3.57 2vvyC1 ILE 34 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2vvyC1 ILE 34 HG12 0.14 0.15 0.11 -0.04 1.49 1.84 2vvyC1 ILE 34 HG13 0.10 0.03 -0.02 -0.04 1.21 1.28 2vvyC1 ILE 34 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 2vvyC1 ILE 34 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 2vvyC1 TYR 35 H 0.23 0.48 -0.14 -0.55 8.29 8.32 2vvyC1 TYR 35 HA -0.02 0.08 0.51 -0.75 4.56 4.38 2vvyC1 TYR 35 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 2vvyC1 TYR 35 HB3 0.00 0.02 0.11 -0.04 2.98 3.08 2vvyC1 TYR 35 HD2 -0.25 0.03 -0.08 -0.04 7.15 6.82 2vvyC1 TYR 35 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.66 2vvyC1 TRP 36 H 0.50 0.64 -0.15 -0.55 7.97 8.41 2vvyC1 TRP 36 HA -0.05 -0.10 0.46 -0.75 4.62 4.17 2vvyC1 TRP 36 HB2 0.43 -0.05 0.11 -0.04 3.23 3.67 2vvyC1 TRP 36 HB3 0.28 0.18 0.22 -0.04 3.23 3.87 2vvyC1 TRP 36 HD1 0.08 0.06 -0.03 -0.04 7.22 7.29 2vvyC1 TRP 36 HE1 0.01 0.27 -0.06 -0.04 10.20 10.38 2vvyC1 TRP 36 HE3 0.16 0.21 -0.09 -0.04 7.59 7.82 2vvyC1 TRP 36 HZ2 0.12 0.15 0.14 -0.04 7.44 7.80 2vvyC1 TRP 36 HZ3 0.32 0.00 -0.05 -0.04 7.13 7.36 2vvyC1 TRP 36 HH2 0.22 -0.00 0.02 -0.04 7.19 7.38 2vvyC1 SER 37 H 0.06 0.45 -0.36 -0.55 8.46 8.06 2vvyC1 SER 37 HA -0.51 -0.02 0.37 -0.75 4.49 3.59 2vvyC1 SER 37 HB2 -0.23 0.14 0.05 -0.04 3.95 3.87 2vvyC1 SER 37 HB3 -0.33 0.02 0.12 -0.04 3.93 3.70 2vvyC1 SER 38 H -0.24 0.37 -0.71 -0.55 8.46 7.34 2vvyC1 SER 38 HA -0.08 0.29 0.39 -0.75 4.49 4.34 2vvyC1 SER 38 HB2 -0.25 0.11 0.18 -0.04 3.95 3.95 2vvyC1 SER 38 HB3 0.05 -0.18 0.02 -0.04 3.93 3.77 2vvyC1 TYR 39 H -0.39 -0.06 -0.00 -0.55 8.29 7.29 2vvyC1 TYR 39 HA -0.45 0.22 0.55 -0.75 4.56 4.14 2vvyC1 TYR 39 HB2 -0.25 0.06 -0.35 -0.04 3.06 2.48 2vvyC1 TYR 39 HB3 -0.23 0.14 -0.61 -0.04 2.98 2.25 2vvyC1 TYR 39 HD2 -0.22 -0.00 -0.30 -0.04 7.15 6.59 2vvyC1 TYR 39 HE2 -0.22 0.01 -0.03 -0.04 6.85 6.57 2vvyC1 ALA 40 H -1.12 0.08 0.20 -0.55 8.40 7.01 2vvyC1 ALA 40 HA -0.52 0.06 0.42 -0.75 4.34 3.55 2vvyC1 ALA 40 HB3 -0.31 0.04 0.20 -0.04 1.41 1.30 2vvyC1 TYR 41 H -0.84 0.17 -0.45 -0.55 8.29 6.62 2vvyC1 TYR 41 HA -1.07 0.16 0.32 -0.75 4.56 3.22 2vvyC1 TYR 41 HB2 -1.06 -0.04 0.03 -0.04 3.06 1.95 2vvyC1 TYR 41 HB3 -2.19 0.05 -0.04 -0.04 2.98 0.76 2vvyC1 TYR 41 HD2 -0.45 -0.05 -0.29 -0.04 7.15 6.31 2vvyC1 TYR 41 HE2 -0.22 0.11 -0.27 -0.04 6.85 6.43 2vvyC1 ARG 42 H -0.81 0.38 -0.33 -0.55 8.46 7.15 2vvyC1 ARG 42 HA -0.17 0.11 0.57 -0.75 4.34 4.10 2vvyC1 ARG 42 HB2 -0.23 -0.03 0.03 -0.04 1.90 1.63 2vvyC1 ARG 42 HB3 -0.35 -0.04 0.05 -0.04 1.80 1.42 2vvyC1 ARG 42 HG2 -1.35 -0.11 0.04 -0.04 1.67 0.21 2vvyC1 ARG 42 HG3 -0.47 0.19 0.14 -0.04 1.67 1.48 2vvyC1 ARG 42 HD2 -0.28 0.23 0.16 -0.04 3.22 3.29 2vvyC1 ARG 42 HD3 -0.24 -0.11 0.06 -0.04 3.22 2.89 2vvyC1 ASN 43 H -0.20 0.23 -0.23 -0.55 8.53 7.78 2vvyC1 ASN 43 HA -0.04 0.18 0.92 -0.75 4.76 5.07 2vvyC1 ASN 43 HB2 -0.05 0.01 0.04 -0.04 2.88 2.84 2vvyC1 ASN 43 HB3 -0.02 -0.04 0.08 -0.04 2.79 2.78 2vvyC1 ASN 43 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2vvyC1 ASN 43 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 2vvyC1 ARG 44 H 0.04 0.47 0.04 -0.55 8.46 8.46 2vvyC1 ARG 44 HA 0.07 0.10 0.78 -0.75 4.34 4.54 2vvyC1 ARG 44 HB2 0.10 -0.01 -0.05 -0.04 1.90 1.90 2vvyC1 ARG 44 HB3 0.39 0.06 0.12 -0.04 1.80 2.32 2vvyC1 ARG 44 HG2 0.06 -0.05 -0.30 -0.04 1.67 1.34 2vvyC1 ARG 44 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 2vvyC1 ARG 44 HD2 -0.05 0.01 0.11 -0.04 3.22 3.25 2vvyC1 ARG 44 HD3 -0.10 -0.08 -0.02 -0.04 3.22 2.98 2vvyC1 GLN 45 H 0.07 0.12 0.01 -0.55 8.47 8.13 2vvyC1 GLN 45 HA 0.26 0.20 0.69 -0.75 4.36 4.76 2vvyC1 GLN 45 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 2vvyC1 GLN 45 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.97 2vvyC1 GLN 45 HG2 0.06 0.01 -0.13 -0.04 2.40 2.30 2vvyC1 GLN 45 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.32 2vvyC1 GLN 45 HE21 0.08 0.07 -0.04 -0.04 6.97 7.04 2vvyC1 GLN 45 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.56 2vvyC1 CYS 46 H 0.13 0.24 0.07 -0.55 8.50 8.39 2vvyC1 CYS 46 HA -0.22 0.10 0.90 -0.75 4.58 4.61 2vvyC1 CYS 46 HB2 -0.60 0.01 0.16 -0.04 2.97 2.51 2vvyC1 CYS 46 HB3 -0.90 0.16 0.13 -0.04 2.97 2.31 2vvyC1 ALA 47 H -0.09 0.16 0.02 -0.55 8.40 7.94 2vvyC1 ALA 47 HA -0.01 0.14 0.37 -0.75 4.34 4.09 2vvyC1 ALA 47 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2vvyC1 GLY 48 H -0.11 0.11 -0.17 -0.55 8.43 7.71 2vvyC1 GLY 48 HA2 -0.04 0.01 0.26 -0.51 4.01 3.74 2vvyC1 GLY 48 HA3 -0.05 0.28 0.13 -0.51 4.01 3.86 2vvyC1 GLN 49 H -0.02 0.09 0.25 -0.55 8.47 8.24 2vvyC1 GLN 49 HA -0.03 0.13 0.65 -0.75 4.36 4.36 2vvyC1 GLN 49 HB2 -0.03 0.07 0.26 -0.04 2.15 2.42 2vvyC1 GLN 49 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 2vvyC1 GLN 49 HG2 -0.02 0.03 0.10 -0.04 2.40 2.47 2vvyC1 GLN 49 HG3 -0.02 -0.04 0.14 -0.04 2.39 2.43 2vvyC1 GLN 49 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 2vvyC1 GLN 49 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.67 2vvyC1 LEU 50 H -0.01 0.26 -0.01 -0.55 8.37 8.06 2vvyC1 LEU 50 HA -0.08 0.15 0.34 -0.75 4.35 4.01 2vvyC1 LEU 50 HB2 0.00 -0.13 -0.45 -0.04 1.64 1.02 2vvyC1 LEU 50 HB3 0.07 0.17 -0.07 -0.04 1.64 1.77 2vvyC1 LEU 50 HG -0.06 -0.01 -0.36 -0.04 1.64 1.17 2vvyC1 LEU 50 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 2vvyC1 LEU 50 HD23 0.05 0.01 -0.24 -0.04 0.89 0.67 2vvyC1 TYR 51 H 0.12 0.23 -0.25 -0.55 8.29 7.84 2vvyC1 TYR 51 HA -0.34 -0.00 0.43 -0.75 4.56 3.89 2vvyC1 TYR 51 HB2 -0.20 0.11 0.01 -0.04 3.06 2.94 2vvyC1 TYR 51 HB3 -0.20 0.07 0.00 -0.04 2.98 2.81 2vvyC1 TYR 51 HD2 -0.47 0.00 -0.09 -0.04 7.15 6.55 2vvyC1 TYR 51 HE2 -0.78 -0.02 -0.17 -0.04 6.85 5.84 2vvyC1 SER 52 H -0.03 0.27 -0.52 -0.55 8.46 7.64 2vvyC1 SER 52 HA -0.02 0.04 0.49 -0.75 4.49 4.24 2vvyC1 SER 52 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2vvyC1 SER 52 HB3 -0.04 0.08 0.19 -0.04 3.93 4.12 2vvyC1 THR 53 H -0.15 0.51 -0.18 -0.55 8.28 7.91 2vvyC1 THR 53 HA -0.16 -0.01 0.41 -0.75 4.39 3.87 2vvyC1 THR 53 HB -0.22 0.13 0.20 -0.04 4.32 4.39 2vvyC1 THR 53 HG23 -0.21 0.04 -0.12 -0.04 1.22 0.90 2vvyC1 LEU 54 H -0.51 0.56 -0.08 -0.55 8.37 7.79 2vvyC1 LEU 54 HA -1.52 -0.00 0.33 -0.75 4.35 2.40 2vvyC1 LEU 54 HB2 -0.99 0.05 0.09 -0.04 1.64 0.76 2vvyC1 LEU 54 HB3 -1.49 -0.02 -0.07 -0.04 1.64 0.02 2vvyC1 LEU 54 HG -0.58 0.23 -0.03 -0.04 1.64 1.21 2vvyC1 LEU 54 HD13 -1.16 -0.03 -0.15 -0.04 0.93 -0.46 2vvyC1 LEU 54 HD23 -0.37 -0.02 -0.07 -0.04 0.89 0.40 2vvyC1 LEU 55 H -0.29 0.57 -0.24 -0.55 8.37 7.87 2vvyC1 LEU 55 HA 0.09 0.01 0.38 -0.75 4.35 4.08 2vvyC1 LEU 55 HB2 -0.00 0.15 0.13 -0.04 1.64 1.87 2vvyC1 LEU 55 HB3 0.07 -0.08 0.05 -0.04 1.64 1.65 2vvyC1 LEU 55 HG 0.06 0.07 0.10 -0.04 1.64 1.83 2vvyC1 LEU 55 HD13 0.21 -0.01 -0.01 -0.04 0.93 1.08 2vvyC1 LEU 55 HD23 0.37 -0.02 -0.00 -0.04 0.89 1.20 2vvyC1 SER 56 H -0.17 0.48 -0.41 -0.55 8.46 7.81 2vvyC1 SER 56 HA 0.03 -0.01 0.49 -0.75 4.49 4.25 2vvyC1 SER 56 HB2 0.02 -0.12 0.15 -0.04 3.95 3.96 2vvyC1 SER 56 HB3 -0.04 0.17 0.16 -0.04 3.93 4.18 2vvyC1 PHE 57 H -0.07 0.68 -0.46 -0.55 8.34 7.94 2vvyC1 PHE 57 HA 0.02 -0.04 0.47 -0.75 4.62 4.31 2vvyC1 PHE 57 HB2 0.07 0.23 0.09 -0.04 3.15 3.49 2vvyC1 PHE 57 HB3 0.06 0.05 0.12 -0.04 3.06 3.24 2vvyC1 PHE 57 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 2vvyC1 PHE 57 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 2vvyC1 PHE 57 HZ -0.04 0.01 -0.04 -0.04 7.32 7.20 2vvyC1 ARG 58 H 0.15 0.54 -0.36 -0.55 8.46 8.24 2vvyC1 ARG 58 HA 0.12 0.04 0.49 -0.75 4.34 4.23 2vvyC1 ARG 58 HB2 0.13 0.08 0.14 -0.04 1.90 2.20 2vvyC1 ARG 58 HB3 0.09 0.11 0.12 -0.04 1.80 2.07 2vvyC1 ARG 58 HG2 0.03 -0.04 -0.23 -0.04 1.67 1.39 2vvyC1 ARG 58 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 2vvyC1 ARG 58 HD2 0.14 0.05 0.02 -0.04 3.22 3.39 2vvyC1 ARG 58 HD3 0.07 0.03 -0.01 -0.04 3.22 3.27 2vvyC1 ASP 59 H 0.10 0.54 -0.27 -0.55 8.40 8.22 2vvyC1 ASP 59 HA 0.03 0.03 0.43 -0.75 4.63 4.37 2vvyC1 ASP 59 HB2 0.07 0.21 0.16 -0.04 2.71 3.11 2vvyC1 ASP 59 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2vvyC1 ASP 60 H 0.09 0.24 -0.21 -0.55 8.40 7.97 2vvyC1 ASP 60 HA -0.01 0.04 0.47 -0.75 4.63 4.37 2vvyC1 ASP 60 HB2 -0.02 0.14 -0.09 -0.04 2.71 2.69 2vvyC1 ASP 60 HB3 -0.08 0.03 0.07 -0.04 2.70 2.68 2vvyC1 ALA 61 H 0.08 0.52 -0.24 -0.55 8.40 8.22 2vvyC1 ALA 61 HA 0.12 0.02 0.57 -0.75 4.34 4.30 2vvyC1 ALA 61 HB3 0.15 0.03 0.06 -0.04 1.41 1.62 2vvyC1 GLU 62 H 0.03 0.64 -0.05 -0.55 8.60 8.68 2vvyC1 GLU 62 HA 0.01 -0.02 0.31 -0.75 4.29 3.83 2vvyC1 GLU 62 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 2vvyC1 GLU 62 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2vvyC1 GLU 62 HG2 -0.03 0.12 0.11 -0.04 2.34 2.51 2vvyC1 GLU 62 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2vvyC1 LEU 63 H -0.02 0.32 -0.50 -0.55 8.37 7.62 2vvyC1 LEU 63 HA -0.02 0.03 0.43 -0.75 4.35 4.03 2vvyC1 LEU 63 HB2 -0.02 0.17 0.16 -0.04 1.64 1.91 2vvyC1 LEU 63 HB3 -0.06 0.08 0.07 -0.04 1.64 1.69 2vvyC1 LEU 63 HG -0.02 -0.02 0.06 -0.04 1.64 1.61 2vvyC1 LEU 63 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2vvyC1 LEU 63 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 2vvyC1 VAL 64 H -0.15 0.33 -0.26 -0.55 8.24 7.61 2vvyC1 VAL 64 HA -0.18 0.12 0.64 -0.75 4.13 3.96 2vvyC1 VAL 64 HB -0.66 0.06 0.15 -0.04 2.12 1.62 2vvyC1 VAL 64 HG13 -0.75 -0.01 -0.13 -0.04 0.97 0.05 2vvyC1 VAL 64 HG23 -0.20 -0.01 -0.05 -0.04 0.95 0.66 2vvyC1 PHE 65 H -0.12 0.67 0.04 -0.55 8.34 8.39 2vvyC1 PHE 65 HA -0.22 0.20 0.76 -0.75 4.62 4.61 2vvyC1 PHE 65 HB2 -0.16 -0.00 -0.13 -0.04 3.15 2.82 2vvyC1 PHE 65 HB3 -0.31 -0.05 0.02 -0.04 3.06 2.67 2vvyC1 PHE 65 HD2 -0.89 0.02 -0.02 -0.04 7.28 6.34 2vvyC1 PHE 65 HE2 -0.16 0.04 -0.14 -0.04 7.38 7.08 2vvyC1 PHE 65 HZ -0.05 0.01 -0.10 -0.04 7.32 7.13 2vvyC1 ILE 66 H 0.02 0.27 -0.41 -0.55 8.25 7.58 2vvyC1 ILE 66 HA 0.02 0.16 0.37 -0.75 4.18 3.98 2vvyC1 ILE 66 HB 0.09 0.01 0.08 -0.04 1.89 2.04 2vvyC1 ILE 66 HG12 0.05 0.07 -0.11 -0.04 1.49 1.46 2vvyC1 ILE 66 HG13 0.13 0.01 -0.53 -0.04 1.21 0.78 2vvyC1 ILE 66 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2vvyC1 ILE 66 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.84 2vvyC1 ASP 67 H 0.05 0.31 0.27 -0.55 8.40 8.48 2vvyC1 ASP 67 HA -0.02 0.15 0.97 -0.75 4.63 4.97 2vvyC1 ASP 67 HB2 0.01 0.06 0.06 -0.04 2.71 2.79 2vvyC1 ASP 67 HB3 0.01 0.04 0.22 -0.04 2.70 2.94 2vvyC1 ILE 68 H -0.10 0.26 -0.03 -0.55 8.25 7.83 2vvyC1 ILE 68 HA -0.09 0.16 0.32 -0.75 4.18 3.81 2vvyC1 ILE 68 HB -0.21 0.04 0.01 -0.04 1.89 1.69 2vvyC1 ILE 68 HG12 -0.28 -0.03 0.04 -0.04 1.49 1.17 2vvyC1 ILE 68 HG13 -0.82 0.01 -0.19 -0.04 1.21 0.16 2vvyC1 ILE 68 HG23 0.03 0.02 -0.28 -0.04 0.93 0.66 2vvyC1 ILE 68 HD13 -0.31 0.02 -0.04 -0.04 0.88 0.50 2vvyC1 ARG 69 H -0.19 0.09 -0.13 -0.55 8.46 7.67 2vvyC1 ARG 69 HA -0.06 0.15 0.47 -0.75 4.34 4.15 2vvyC1 ARG 69 HB2 -0.03 0.05 0.08 -0.04 1.90 1.97 2vvyC1 ARG 69 HB3 -0.05 -0.07 0.09 -0.04 1.80 1.73 2vvyC1 ARG 69 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2vvyC1 ARG 69 HG3 -0.03 0.01 -0.36 -0.04 1.67 1.26 2vvyC1 ARG 69 HD2 0.20 0.03 0.01 -0.04 3.22 3.42 2vvyC1 ARG 69 HD3 0.11 0.00 -0.01 -0.04 3.22 3.29 2vvyC1 GLU 70 H -0.04 0.10 -0.15 -0.55 8.60 7.95 2vvyC1 GLU 70 HA -0.02 0.07 0.40 -0.75 4.29 3.99 2vvyC1 LEU 71 H -0.03 0.21 -0.43 -0.55 8.37 7.57 2vvyC1 LEU 71 HA 0.02 0.05 0.50 -0.75 4.35 4.16 2vvyC1 LEU 71 HB2 -0.02 0.10 0.08 -0.04 1.64 1.75 2vvyC1 LEU 71 HB3 -0.08 0.00 0.10 -0.04 1.64 1.62 2vvyC1 LEU 71 HG -0.13 0.01 -0.19 -0.04 1.64 1.28 2vvyC1 LEU 71 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2vvyC1 LEU 71 HD23 -0.42 0.01 -0.04 -0.04 0.89 0.39 2vvyC1 VAL 72 H 0.00 0.54 -0.10 -0.55 8.24 8.13 2vvyC1 VAL 72 HA 0.53 0.04 0.42 -0.75 4.13 4.37 2vvyC1 VAL 72 HB -0.09 0.08 0.17 -0.04 2.12 2.24 2vvyC1 VAL 72 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.61 2vvyC1 VAL 72 HG23 0.27 0.00 0.02 -0.04 0.95 1.20 2vvyC1 LYS 73 H -0.07 0.31 -0.25 -0.55 8.42 7.85 2vvyC1 LYS 73 HA 0.14 0.03 0.40 -0.75 4.32 4.13 2vvyC1 LYS 73 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 2vvyC1 LYS 73 HB3 0.07 -0.05 -0.01 -0.04 1.79 1.76 2vvyC1 LYS 73 HG2 -0.35 -0.01 0.01 -0.04 1.46 1.07 2vvyC1 LYS 73 HG3 -0.27 0.21 0.06 -0.04 1.46 1.41 2vvyC1 LYS 73 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2vvyC1 LYS 73 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 2vvyC1 LYS 73 HE2 -0.02 -0.02 -0.13 -0.04 2.99 2.78 2vvyC1 LYS 73 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2vvyC1 ASN 74 H 0.09 0.30 -0.32 -0.55 8.53 8.06 2vvyC1 ASN 74 HA 0.09 0.01 0.24 -0.75 4.76 4.34 2vvyC1 ASN 74 HB2 0.04 0.14 0.14 -0.04 2.88 3.16 2vvyC1 ASN 74 HB3 0.03 -0.07 0.08 -0.04 2.79 2.80 2vvyC1 ASN 74 HD21 0.03 -0.10 -0.01 -0.04 7.03 6.92 2vvyC1 ASN 74 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 2vvyC1 PRO 76 HA -0.10 -0.03 0.22 -0.51 4.44 4.02 2vvyC1 PRO 76 HB2 -0.13 -0.13 0.23 -0.04 2.28 2.21 2vvyC1 PRO 76 HB3 -0.08 0.00 0.14 -0.04 2.02 2.03 2vvyC1 PRO 76 HG2 -0.14 -0.07 -0.07 -0.04 2.03 1.71 2vvyC1 PRO 76 HG3 -0.10 0.04 -0.05 -0.04 2.03 1.87 2vvyC1 PRO 76 HD2 -0.38 -0.04 -0.04 -0.04 3.68 3.18 2vvyC1 PRO 76 HD3 -0.20 0.04 -0.31 -0.04 3.65 3.13 2vvyC1 TRP 77 H -0.06 0.27 0.01 -0.55 7.97 7.64 2vvyC1 TRP 77 HA -0.10 0.14 0.29 -0.75 4.62 4.19 2vvyC1 TRP 77 HB2 -0.65 -0.02 0.05 -0.04 3.23 2.56 2vvyC1 TRP 77 HB3 -0.38 0.02 0.07 -0.04 3.23 2.90 2vvyC1 TRP 77 HD1 0.13 0.04 0.02 -0.04 7.22 7.38 2vvyC1 TRP 77 HE1 0.28 0.32 0.17 -0.04 10.20 10.94 2vvyC1 TRP 77 HE3 -0.05 -0.06 -0.14 -0.04 7.59 7.31 2vvyC1 TRP 77 HZ2 0.03 -0.00 -0.02 -0.04 7.44 7.40 2vvyC1 TRP 77 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 2vvyC1 TRP 77 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.08 2vvyC1 ASP 78 H -0.04 0.08 -0.40 -0.55 8.40 7.49 2vvyC1 ASP 78 HA -0.01 0.10 0.54 -0.75 4.63 4.51 2vvyC1 ASP 78 HB2 -0.02 -0.00 0.07 -0.04 2.71 2.72 2vvyC1 ASP 78 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.64 2vvyC1 ASP 79 H -0.05 0.60 -0.44 -0.55 8.40 7.97 2vvyC1 ASP 79 HA -0.01 0.13 0.92 -0.75 4.63 4.91 2vvyC1 ASP 79 HB2 -0.03 0.03 -0.12 -0.04 2.71 2.54 2vvyC1 ASP 79 HB3 -0.07 0.11 0.16 -0.04 2.70 2.86 2vvyC1 VAL 80 H 0.03 0.21 0.02 -0.55 8.24 7.95 2vvyC1 VAL 80 HA 0.04 0.15 0.30 -0.75 4.13 3.86 2vvyC1 VAL 80 HB 0.05 -0.07 0.09 -0.04 2.12 2.15 2vvyC1 VAL 80 HG13 0.11 0.02 -0.27 -0.04 0.97 0.80 2vvyC1 VAL 80 HG23 0.19 0.04 -0.00 -0.04 0.95 1.14 2vvyC1 LYS 81 H -0.00 0.08 -0.08 -0.55 8.42 7.87 2vvyC1 LYS 81 HA 0.00 0.13 0.35 -0.75 4.32 4.05 2vvyC1 LYS 81 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 2vvyC1 LYS 81 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.77 2vvyC1 LYS 81 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 2vvyC1 LYS 81 HG3 -0.01 0.02 0.02 -0.04 1.46 1.46 2vvyC1 LYS 81 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 2vvyC1 LYS 81 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2vvyC1 LYS 81 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2vvyC1 LYS 81 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2vvyC1 ASP 82 H -0.04 0.09 -0.33 -0.55 8.40 7.57 2vvyC1 ASP 82 HA -0.04 0.05 0.41 -0.75 4.63 4.30 2vvyC1 ASP 82 HB2 -0.05 -0.08 0.07 -0.04 2.71 2.61 2vvyC1 ASP 82 HB3 -0.09 0.17 0.08 -0.04 2.70 2.82 2vvyC1 CYS 83 H -0.13 0.52 -0.06 -0.55 8.50 8.28 2vvyC1 CYS 83 HA -0.29 0.03 0.50 -0.75 4.58 4.06 2vvyC1 CYS 83 HB2 -0.19 0.11 0.17 -0.04 2.97 3.02 2vvyC1 CYS 83 HB3 -0.42 -0.03 -0.04 -0.04 2.97 2.45 2vvyC1 ALA 84 H -0.05 0.55 -0.14 -0.55 8.40 8.21 2vvyC1 ALA 84 HA -0.00 0.04 0.45 -0.75 4.34 4.07 2vvyC1 ALA 84 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 2vvyC1 GLU 85 H -0.03 0.32 -0.25 -0.55 8.60 8.09 2vvyC1 GLU 85 HA 0.00 0.03 0.41 -0.75 4.29 3.98 2vvyC1 GLU 85 HB2 -0.03 0.09 0.21 -0.04 2.09 2.32 2vvyC1 GLU 85 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.86 2vvyC1 GLU 85 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 2vvyC1 GLU 85 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.21 2vvyC1 ILE 86 H -0.05 0.46 -0.21 -0.55 8.25 7.90 2vvyC1 ILE 86 HA 0.03 0.00 0.40 -0.75 4.18 3.86 2vvyC1 ILE 86 HB -0.11 0.14 0.21 -0.04 1.89 2.09 2vvyC1 ILE 86 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 2vvyC1 ILE 86 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 2vvyC1 ILE 86 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2vvyC1 ILE 86 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 2vvyC1 ILE 87 H -0.01 0.61 -0.04 -0.55 8.25 8.26 2vvyC1 ILE 87 HA 0.21 -0.03 0.42 -0.75 4.18 4.03 2vvyC1 ILE 87 HB 0.05 0.15 0.15 -0.04 1.89 2.20 2vvyC1 ILE 87 HG12 -0.15 -0.08 0.02 -0.04 1.49 1.23 2vvyC1 ILE 87 HG13 -0.10 0.20 0.08 -0.04 1.21 1.35 2vvyC1 ILE 87 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.96 2vvyC1 ILE 87 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2vvyC1 ARG 88 H 0.07 0.57 -0.28 -0.55 8.46 8.27 2vvyC1 ARG 88 HA 0.08 0.20 0.13 -0.75 4.34 4.00 2vvyC1 ARG 88 HB2 0.03 0.06 0.05 -0.04 1.90 2.01 2vvyC1 ARG 88 HB3 0.03 -0.07 0.05 -0.04 1.80 1.76 2vvyC1 ARG 88 HG2 0.04 0.11 0.01 -0.04 1.67 1.78 2vvyC1 ARG 88 HG3 0.04 0.16 0.04 -0.04 1.67 1.87 2vvyC1 ARG 88 HD2 0.02 -0.08 -0.04 -0.04 3.22 3.08 2vvyC1 ARG 88 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 2vvyC1 CYS 89 H 0.12 0.43 -0.72 -0.55 8.50 7.78 2vvyC1 CYS 89 HA -0.02 -0.00 0.60 -0.75 4.58 4.41 2vvyC1 CYS 89 HB2 0.03 0.35 0.19 -0.04 2.97 3.50 2vvyC1 CYS 89 HB3 -0.22 -0.10 -0.01 -0.04 2.97 2.60 2vvyC1 TYR 90 H 0.41 0.37 0.01 -0.55 8.29 8.52 2vvyC1 TYR 90 HA 0.01 0.04 0.55 -0.75 4.56 4.41 2vvyC1 TYR 90 HB2 0.22 0.06 0.15 -0.04 3.06 3.46 2vvyC1 TYR 90 HB3 -0.11 -0.02 0.02 -0.04 2.98 2.82 2vvyC1 TYR 90 HD2 0.09 0.20 0.11 -0.04 7.15 7.51 2vvyC1 TYR 90 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.86 2vvyC1 ILE 91 H 0.20 0.63 0.02 -0.55 8.25 8.54 2vvyC1 ILE 91 HA 0.03 0.11 0.86 -0.75 4.18 4.42 2vvyC1 ILE 91 HB 0.08 0.04 0.04 -0.04 1.89 2.02 2vvyC1 ILE 91 HG12 -0.05 -0.09 -0.07 -0.04 1.49 1.24 2vvyC1 ILE 91 HG13 0.02 -0.04 -0.37 -0.04 1.21 0.78 2vvyC1 ILE 91 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 2vvyC1 ILE 91 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 2vvyC1 PRO 92 HA 0.02 0.25 0.35 -0.51 4.44 4.55 2vvyC1 PRO 92 HB2 -0.00 -0.12 -0.05 -0.04 2.28 2.07 2vvyC1 PRO 92 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 2vvyC1 PRO 92 HG2 -0.01 -0.09 0.05 -0.04 2.03 1.94 2vvyC1 PRO 92 HG3 -0.01 0.22 -0.04 -0.04 2.03 2.16 2vvyC1 PRO 92 HD2 -0.00 -0.14 0.12 -0.04 3.68 3.62 2vvyC1 PRO 92 HD3 0.01 0.44 -0.01 -0.04 3.65 4.04 2vvyC1 ASP 93 H -0.00 0.06 -0.07 -0.55 8.40 7.84 2vvyC1 ASP 93 HA -0.00 0.03 0.29 -0.75 4.63 4.20 2vvyC1 ASP 93 HB2 -0.01 0.08 0.02 -0.04 2.71 2.77 2vvyC1 ASP 93 HB3 -0.01 -0.15 0.05 -0.04 2.70 2.54 2vvyC1 GLU 94 H -0.00 0.05 0.15 -0.55 8.60 8.26 2vvyC1 GLU 94 HA -0.00 0.22 0.57 -0.75 4.29 4.32 2vvyC1 GLU 94 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2vvyC1 GLU 94 HB3 -0.00 -0.08 0.09 -0.04 1.99 1.96 2vvyC1 GLU 94 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2vvyC1 GLU 94 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.15 2vvyC1 GLN 95 H -0.01 0.02 -0.05 -0.55 8.47 7.88 2vvyC1 GLN 95 HA -0.04 0.07 0.68 -0.75 4.36 4.31 2vvyC1 GLN 95 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 2vvyC1 GLN 95 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2vvyC1 GLN 95 HG2 -0.03 0.05 -0.23 -0.04 2.40 2.15 2vvyC1 GLN 95 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.30 2vvyC1 GLN 95 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 2vvyC1 GLN 95 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 2vvyC1 LYS 96 H -0.04 0.16 0.08 -0.55 8.42 8.06 2vvyC1 LYS 96 HA -0.03 0.17 0.68 -0.75 4.32 4.38 2vvyC1 LYS 96 HB2 -0.05 -0.07 -0.05 -0.04 1.87 1.65 2vvyC1 LYS 96 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.63 2vvyC1 LYS 96 HG2 -0.02 0.17 -0.22 -0.04 1.46 1.35 2vvyC1 LYS 96 HG3 -0.03 0.12 -0.18 -0.04 1.46 1.33 2vvyC1 LYS 96 HD2 -0.05 -0.14 -0.03 -0.04 1.69 1.42 2vvyC1 LYS 96 HD3 -0.02 -0.01 -0.12 -0.04 1.68 1.49 2vvyC1 LYS 96 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 2vvyC1 LYS 96 HE3 0.00 0.15 -0.08 -0.04 2.99 3.02 2vvyC1 THR 97 H -0.04 0.14 0.15 -0.55 8.28 7.97 2vvyC1 THR 97 HA -0.04 0.24 0.76 -0.75 4.39 4.60 2vvyC1 THR 97 HB -0.04 -0.01 0.15 -0.04 4.32 4.38 2vvyC1 THR 97 HG23 -0.03 0.06 0.01 -0.04 1.22 1.21 2vvyC1 ILE 98 H -0.05 0.22 0.15 -0.55 8.25 8.02 2vvyC1 ILE 98 HA -0.08 0.09 0.27 -0.75 4.18 3.71 2vvyC1 ILE 98 HB -0.04 0.04 0.09 -0.04 1.89 1.94 2vvyC1 ILE 98 HG12 -0.09 0.00 -0.10 -0.04 1.49 1.27 2vvyC1 ILE 98 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.98 2vvyC1 ILE 98 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.81 2vvyC1 ILE 98 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 2vvyC1 ARG 99 H -0.07 0.05 -0.26 -0.55 8.46 7.63 2vvyC1 ARG 99 HA -0.12 0.14 0.55 -0.75 4.34 4.16 2vvyC1 ARG 99 HB2 -0.06 0.02 0.06 -0.04 1.90 1.88 2vvyC1 ARG 99 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.70 2vvyC1 ARG 99 HG2 -0.09 0.05 -0.20 -0.04 1.67 1.39 2vvyC1 ARG 99 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.59 2vvyC1 ARG 99 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.08 2vvyC1 ARG 99 HD3 -0.06 0.07 -0.04 -0.04 3.22 3.15 2vvyC1 GLU 100 H -0.08 0.03 -0.17 -0.55 8.60 7.83 2vvyC1 GLU 100 HA -0.11 0.12 0.42 -0.75 4.29 3.97 2vvyC1 GLU 100 HB2 -0.06 -0.05 0.15 -0.04 2.09 2.09 2vvyC1 GLU 100 HB3 -0.05 0.11 -0.00 -0.04 1.99 2.01 2vvyC1 GLU 100 HG2 -0.08 0.14 0.03 -0.04 2.34 2.39 2vvyC1 GLU 100 HG3 -0.07 -0.10 0.05 -0.04 2.34 2.17 2vvyC1 ILE 101 H -0.09 0.49 -0.21 -0.55 8.25 7.89 2vvyC1 ILE 101 HA -0.06 0.10 0.39 -0.75 4.18 3.86 2vvyC1 ILE 101 HB -0.11 0.04 0.03 -0.04 1.89 1.81 2vvyC1 ILE 101 HG12 -0.09 0.01 -0.03 -0.04 1.49 1.33 2vvyC1 ILE 101 HG13 -0.07 -0.03 -0.12 -0.04 1.21 0.95 2vvyC1 ILE 101 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.66 2vvyC1 ILE 101 HD13 -0.07 -0.00 -0.17 -0.04 0.88 0.59 2vvyC1 SER 102 H -0.22 0.36 -0.27 -0.55 8.46 7.78 2vvyC1 SER 102 HA -0.63 0.04 0.48 -0.75 4.49 3.63 2vvyC1 SER 102 HB2 -0.33 0.07 0.16 -0.04 3.95 3.81 2vvyC1 SER 102 HB3 -1.00 -0.05 0.08 -0.04 3.93 2.92 2vvyC1 ALA 103 H -0.12 0.56 -0.21 -0.55 8.40 8.09 2vvyC1 ALA 103 HA 0.05 -0.05 0.15 -0.75 4.34 3.74 2vvyC1 ALA 103 HB3 -0.13 0.07 0.03 -0.04 1.41 1.34 2vvyC1 ILE 104 H 0.05 0.45 -0.31 -0.55 8.25 7.89 2vvyC1 ILE 104 HA 0.24 0.01 0.32 -0.75 4.18 4.00 2vvyC1 ILE 104 HB 0.05 0.09 0.11 -0.04 1.89 2.10 2vvyC1 ILE 104 HG12 0.20 -0.04 -0.02 -0.04 1.49 1.59 2vvyC1 ILE 104 HG13 0.10 0.19 0.06 -0.04 1.21 1.52 2vvyC1 ILE 104 HG23 0.10 0.01 -0.19 -0.04 0.93 0.80 2vvyC1 ILE 104 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2vvyC1 ILE 105 H 0.07 0.45 -0.12 -0.55 8.25 8.10 2vvyC1 ILE 105 HA 0.17 0.07 0.45 -0.75 4.18 4.13 2vvyC1 ILE 105 HB 0.24 0.07 0.13 -0.04 1.89 2.28 2vvyC1 ILE 105 HG12 0.16 -0.01 -0.00 -0.04 1.49 1.60 2vvyC1 ILE 105 HG13 0.06 0.19 0.09 -0.04 1.21 1.51 2vvyC1 ILE 105 HG23 0.39 -0.02 -0.09 -0.04 0.93 1.18 2vvyC1 ILE 105 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.85 2vvyC1 GLY 106 H 0.18 0.69 -0.21 -0.55 8.43 8.54 2vvyC1 GLY 106 HA2 0.28 -0.02 0.21 -0.51 4.01 3.97 2vvyC1 GLY 106 HA3 0.21 0.16 0.11 -0.51 4.01 3.98 2vvyC1 LEU 107 H 0.19 0.72 -0.10 -0.55 8.37 8.63 2vvyC1 LEU 107 HA 0.09 -0.04 0.41 -0.75 4.35 4.05 2vvyC1 LEU 107 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 2vvyC1 LEU 107 HB3 0.05 0.15 0.14 -0.04 1.64 1.93 2vvyC1 LEU 107 HG 0.12 -0.01 -0.33 -0.04 1.64 1.38 2vvyC1 LEU 107 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 2vvyC1 LEU 107 HD23 -0.57 0.01 -0.06 -0.04 0.89 0.23 2vvyC1 CYS 108 H 0.14 0.54 -0.19 -0.55 8.50 8.44 2vvyC1 CYS 108 HA 0.10 -0.01 0.40 -0.75 4.58 4.32 2vvyC1 CYS 108 HB2 0.12 0.07 0.14 -0.04 2.97 3.26 2vvyC1 CYS 108 HB3 0.08 0.02 -0.05 -0.04 2.97 2.98 2vvyC1 ALA 109 H 0.10 0.56 -0.20 -0.55 8.40 8.32 2vvyC1 ALA 109 HA -0.14 0.06 0.50 -0.75 4.34 4.00 2vvyC1 ALA 109 HB3 -0.04 0.02 0.03 -0.04 1.41 1.37 2vvyC1 TYR 110 H 0.15 0.43 -0.23 -0.55 8.29 8.09 2vvyC1 TYR 110 HA -0.08 0.05 0.49 -0.75 4.56 4.26 2vvyC1 TYR 110 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 2vvyC1 TYR 110 HB3 -0.02 0.12 0.16 -0.04 2.98 3.20 2vvyC1 TYR 110 HD2 -0.06 0.05 -0.13 -0.04 7.15 6.97 2vvyC1 TYR 110 HE2 -0.11 0.01 -0.03 -0.04 6.85 6.68 2vvyC1 ALA 111 H 0.04 0.62 -0.05 -0.55 8.40 8.46 2vvyC1 ALA 111 HA -0.14 -0.02 0.43 -0.75 4.34 3.85 2vvyC1 ALA 111 HB3 -0.64 0.03 0.10 -0.04 1.41 0.86 2vvyC1 ALA 112 H -0.17 0.44 -0.38 -0.55 8.40 7.75 2vvyC1 ALA 112 HA -0.13 -0.10 0.43 -0.75 4.34 3.79 2vvyC1 ALA 112 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 2vvyC1 THR 113 H -0.25 0.34 -0.24 -0.55 8.28 7.58 2vvyC1 THR 113 HA -0.21 0.32 0.64 -0.75 4.39 4.39 2vvyC1 THR 113 HB -0.45 -0.02 0.18 -0.04 4.32 3.98 2vvyC1 THR 113 HG23 -0.50 -0.03 -0.04 -0.04 1.22 0.61 2vvyC1 TYR 114 H -0.33 0.59 -0.03 -0.55 8.29 7.98 2vvyC1 TYR 114 HA -0.44 -0.02 0.40 -0.75 4.56 3.75 2vvyC1 TYR 114 HB2 -0.65 -0.02 0.10 -0.04 3.06 2.46 2vvyC1 TYR 114 HB3 -0.62 0.07 0.15 -0.04 2.98 2.54 2vvyC1 TYR 114 HD2 -1.41 0.00 -0.11 -0.04 7.15 5.59 2vvyC1 TYR 114 HE2 -0.86 -0.04 -0.04 -0.04 6.85 5.86 2vvyC1 TRP 115 H -0.04 0.46 -0.24 -0.55 7.97 7.61 2vvyC1 TRP 115 HA -0.16 0.09 0.46 -0.75 4.62 4.26 2vvyC1 TRP 115 HB2 -0.24 0.15 -0.02 -0.04 3.23 3.08 2vvyC1 TRP 115 HB3 -0.12 -0.31 0.00 -0.04 3.23 2.76 2vvyC1 TRP 115 HD1 -0.73 0.17 -0.01 -0.04 7.22 6.61 2vvyC1 TRP 115 HE1 -0.45 0.14 -0.03 -0.04 10.20 9.82 2vvyC1 TRP 115 HE3 -0.01 -0.01 0.05 -0.04 7.59 7.56 2vvyC1 TRP 115 HZ2 0.30 0.20 0.03 -0.04 7.44 7.92 2vvyC1 TRP 115 HZ3 0.07 -0.04 0.01 -0.04 7.13 7.13 2vvyC1 TRP 115 HH2 0.18 0.00 0.01 -0.04 7.19 7.35 2vvyC1 GLY 116 H -0.06 0.34 -0.25 -0.55 8.43 7.91 2vvyC1 GLY 116 HA2 -0.05 -0.34 0.53 -0.51 4.01 3.64 2vvyC1 GLY 116 HA3 -0.05 0.46 0.53 -0.51 4.01 4.43 2vvyC1 GLY 117 H -0.28 0.17 0.25 -0.55 8.43 8.02 2vvyC1 GLY 117 HA2 -0.24 0.16 0.80 -0.51 4.01 4.22 2vvyC1 GLY 117 HA3 -0.71 -0.06 0.47 -0.51 4.01 3.21 2vvyC1 GLU 118 H -0.22 0.05 0.19 -0.55 8.60 8.08 2vvyC1 GLU 118 HA -0.13 0.25 0.57 -0.75 4.29 4.22 2vvyC1 GLU 118 HB2 -0.07 0.03 0.08 -0.04 2.09 2.09 2vvyC1 GLU 118 HB3 -0.08 0.04 0.09 -0.04 1.99 1.99 2vvyC1 GLU 118 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.27 2vvyC1 GLU 118 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 2vvyC1 ASP 119 H -0.15 -0.12 0.06 -0.55 8.40 7.65 2vvyC1 ASP 119 HA 0.01 0.25 0.72 -0.75 4.63 4.85 2vvyC1 ASP 119 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 2vvyC1 ASP 119 HB3 0.01 0.08 -0.08 -0.04 2.70 2.67 2vvyC1 HIS 120 H -0.49 -0.02 -0.01 -0.55 8.41 7.35 2vvyC1 HIS 120 HA -0.62 0.22 0.83 -0.75 4.63 4.30 2vvyC1 HIS 120 HB2 -0.16 0.10 0.06 -0.04 3.26 3.23 2vvyC1 HIS 120 HB3 -0.17 0.02 -0.13 -0.04 3.20 2.88 2vvyC1 HIS 120 HD2 -0.07 0.19 -0.07 -0.04 6.97 6.98 2vvyC1 HIS 120 HE1 -0.06 0.01 0.08 -0.04 7.75 7.73 2vvyC1 PRO 121 HA -0.12 0.10 0.60 -0.51 4.44 4.50 2vvyC1 PRO 121 HB2 0.04 0.04 0.00 -0.04 2.28 2.32 2vvyC1 PRO 121 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2vvyC1 PRO 121 HG2 0.02 0.00 -0.01 -0.04 2.03 2.01 2vvyC1 PRO 121 HG3 0.18 0.05 0.04 -0.04 2.03 2.25 2vvyC1 PRO 121 HD2 -0.30 0.11 0.24 -0.04 3.68 3.69 2vvyC1 PRO 121 HD3 -0.91 0.15 0.06 -0.04 3.65 2.91 2vvyC1 THR 122 H -0.01 0.14 0.20 -0.55 8.28 8.05 2vvyC1 THR 122 HA 0.06 0.26 0.91 -0.75 4.39 4.86 2vvyC1 THR 122 HB 0.05 -0.07 0.18 -0.04 4.32 4.44 2vvyC1 THR 122 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 2vvyC1 SER 123 H 0.02 0.22 0.16 -0.55 8.46 8.31 2vvyC1 SER 123 HA 0.05 0.10 0.44 -0.75 4.49 4.32 2vvyC1 SER 123 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.00 2vvyC1 SER 123 HB3 0.02 0.06 0.07 -0.04 3.93 4.03 2vvyC1 ASN 124 H -0.08 0.10 -0.17 -0.55 8.53 7.83 2vvyC1 ASN 124 HA -0.14 0.17 0.36 -0.75 4.76 4.39 2vvyC1 ASN 124 HB2 -0.36 0.03 0.07 -0.04 2.88 2.58 2vvyC1 ASN 124 HB3 -1.15 0.11 -0.08 -0.04 2.79 1.62 2vvyC1 ASN 124 HD21 -0.69 -0.03 -0.03 -0.04 7.03 6.24 2vvyC1 ASN 124 HD22 -2.12 0.11 -0.01 -0.04 7.74 5.68 2vvyC1 SER 125 H -0.02 0.04 -0.24 -0.55 8.46 7.68 2vvyC1 SER 125 HA -0.10 0.15 0.35 -0.75 4.49 4.13 2vvyC1 SER 125 HB2 -0.04 0.26 0.16 -0.04 3.95 4.29 2vvyC1 SER 125 HB3 0.04 0.04 -0.18 -0.04 3.93 3.79 2vvyC1 LEU 126 H -0.01 0.47 -0.19 -0.55 8.37 8.09 2vvyC1 LEU 126 HA -0.11 0.07 0.53 -0.75 4.35 4.08 2vvyC1 LEU 126 HB2 0.09 0.12 0.13 -0.04 1.64 1.93 2vvyC1 LEU 126 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.60 2vvyC1 LEU 126 HG 0.07 0.04 -0.02 -0.04 1.64 1.68 2vvyC1 LEU 126 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 2vvyC1 LEU 126 HD23 0.14 -0.00 -0.00 -0.04 0.89 0.98 2vvyC1 ASN 127 H 0.03 0.46 -0.17 -0.55 8.53 8.30 2vvyC1 ASN 127 HA 0.38 -0.06 0.38 -0.75 4.76 4.70 2vvyC1 ASN 127 HB2 0.13 0.12 0.22 -0.04 2.88 3.31 2vvyC1 ASN 127 HB3 0.26 -0.05 0.05 -0.04 2.79 3.01 2vvyC1 ASN 127 HD21 0.07 -0.12 0.02 -0.04 7.03 6.96 2vvyC1 ASN 127 HD22 0.08 0.45 0.20 -0.04 7.74 8.43 2vvyC1 ALA 128 H -0.07 0.38 -0.42 -0.55 8.40 7.74 2vvyC1 ALA 128 HA 0.29 -0.02 0.44 -0.75 4.34 4.29 2vvyC1 ALA 128 HB3 -0.31 0.08 0.06 -0.04 1.41 1.20 2vvyC1 LEU 129 H -0.18 0.35 -0.30 -0.55 8.37 7.70 2vvyC1 LEU 129 HA -0.04 0.02 0.42 -0.75 4.35 4.00 2vvyC1 LEU 129 HB2 -0.18 -0.02 0.08 -0.04 1.64 1.47 2vvyC1 LEU 129 HB3 -0.69 0.28 0.20 -0.04 1.64 1.39 2vvyC1 LEU 129 HG -0.27 -0.01 -0.19 -0.04 1.64 1.13 2vvyC1 LEU 129 HD13 0.02 -0.02 0.09 -0.04 0.93 0.98 2vvyC1 LEU 129 HD23 -0.13 -0.04 -0.02 -0.04 0.89 0.66 2vvyC1 PHE 130 H -0.22 0.22 -0.22 -0.55 8.34 7.57 2vvyC1 PHE 130 HA 0.09 0.08 0.44 -0.75 4.62 4.48 2vvyC1 PHE 130 HB2 0.08 0.04 0.06 -0.04 3.15 3.29 2vvyC1 PHE 130 HB3 0.06 -0.08 0.03 -0.04 3.06 3.03 2vvyC1 PHE 130 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 2vvyC1 PHE 130 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.23 2vvyC1 PHE 130 HZ 0.03 -0.05 -0.05 -0.04 7.32 7.21 2vvyC1 VAL 131 H 0.23 0.47 -0.22 -0.55 8.24 8.17 2vvyC1 VAL 131 HA 0.15 -0.04 0.36 -0.75 4.13 3.84 2vvyC1 VAL 131 HB 0.35 0.19 0.14 -0.04 2.12 2.75 2vvyC1 VAL 131 HG13 0.09 -0.02 -0.02 -0.04 0.97 0.98 2vvyC1 VAL 131 HG23 0.21 0.05 0.01 -0.04 0.95 1.17 2vvyC1 LEU 133 HA 0.20 -0.10 0.32 -0.75 4.35 4.01 2vvyC1 LEU 133 HB2 0.23 0.03 0.05 -0.04 1.64 1.91 2vvyC1 LEU 133 HB3 0.18 -0.10 -0.03 -0.04 1.64 1.64 2vvyC1 LEU 133 HG 0.18 0.31 0.13 -0.04 1.64 2.22 2vvyC1 LEU 133 HD13 0.27 -0.05 -0.04 -0.04 0.93 1.06 2vvyC1 LEU 133 HD23 0.20 -0.04 0.04 -0.04 0.89 1.05 2vvyC1 GLU 134 H 0.15 0.53 -1.10 -0.55 8.60 7.63 2vvyC1 GLU 134 HA 0.09 -0.09 0.27 -0.75 4.29 3.80 2vvyC1 GLU 134 HB2 0.10 -0.03 0.06 -0.04 2.09 2.18 2vvyC1 GLU 134 HB3 0.09 0.25 0.18 -0.04 1.99 2.47 2vvyC1 GLU 134 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 2vvyC1 GLU 134 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 2vvyC1 LEU 136 HA -0.10 -0.18 0.33 -0.75 4.35 3.64 2vvyC1 LEU 136 HB2 -0.18 0.03 0.01 -0.04 1.64 1.47 2vvyC1 LEU 136 HB3 -0.60 -0.12 -0.05 -0.04 1.64 0.83 2vvyC1 LEU 136 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 2vvyC1 LEU 136 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 2vvyC1 LEU 136 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 2vvyC1 ASN 137 H -0.08 0.00 0.16 -0.55 8.53 8.07 2vvyC1 ASN 137 HA 0.19 0.33 0.86 -0.75 4.76 5.38 2vvyC1 ASN 137 HB2 0.23 -0.13 0.23 -0.04 2.88 3.16 2vvyC1 ASN 137 HB3 0.09 0.20 0.11 -0.04 2.79 3.15 2vvyC1 ASN 137 HD21 -0.05 0.06 0.04 -0.04 7.03 7.03 2vvyC1 ASN 137 HD22 0.02 0.09 0.06 -0.04 7.74 7.87 2vvyC1 TYR 138 H 0.61 0.21 0.18 -0.55 8.29 8.74 2vvyC1 TYR 138 HA 0.40 0.12 0.35 -0.75 4.56 4.68 2vvyC1 TYR 138 HB2 0.09 0.02 0.08 -0.04 3.06 3.20 2vvyC1 TYR 138 HB3 0.10 0.08 0.13 -0.04 2.98 3.25 2vvyC1 TYR 138 HD2 0.05 -0.01 0.06 -0.04 7.15 7.21 2vvyC1 TYR 138 HE2 0.03 0.04 0.02 -0.04 6.85 6.89 2vvyC1 VAL 139 H -0.55 0.12 -0.11 -0.55 8.24 7.15 2vvyC1 VAL 139 HA -0.26 0.10 0.47 -0.75 4.13 3.69 2vvyC1 VAL 139 HB -0.27 0.02 0.05 -0.04 2.12 1.88 2vvyC1 VAL 139 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.74 2vvyC1 VAL 139 HG23 -0.67 0.01 0.04 -0.04 0.95 0.28 2vvyC1 ASP 140 H -0.13 0.16 -0.36 -0.55 8.40 7.52 2vvyC1 ASP 140 HA -0.10 0.08 0.52 -0.75 4.63 4.37 2vvyC1 ASP 140 HB2 -0.32 0.22 0.12 -0.04 2.71 2.69 2vvyC1 ASP 140 HB3 -0.21 0.02 0.02 -0.04 2.70 2.50 2vvyC1 TYR 141 H -0.03 0.33 -0.21 -0.55 8.29 7.83 2vvyC1 TYR 141 HA 0.06 0.06 0.36 -0.75 4.56 4.29 2vvyC1 TYR 141 HB2 0.05 0.11 0.11 -0.04 3.06 3.29 2vvyC1 TYR 141 HB3 0.04 -0.06 0.00 -0.04 2.98 2.92 2vvyC1 TYR 141 HD2 0.09 -0.09 -0.19 -0.04 7.15 6.91 2vvyC1 TYR 141 HE2 0.09 0.07 -0.18 -0.04 6.85 6.78 2vvyC1 ASN 142 H 0.08 0.31 -0.31 -0.55 8.53 8.06 2vvyC1 ASN 142 HA 0.10 0.04 0.47 -0.75 4.76 4.62 2vvyC1 ASN 142 HB2 0.01 0.14 0.11 -0.04 2.88 3.10 2vvyC1 ASN 142 HB3 0.06 -0.01 0.01 -0.04 2.79 2.81 2vvyC1 ASN 142 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 2vvyC1 ASN 142 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2vvyC1 ILE 143 H 0.03 0.28 -0.35 -0.55 8.25 7.66 2vvyC1 ILE 143 HA 0.04 0.09 0.48 -0.75 4.18 4.05 2vvyC1 ILE 143 HB -0.03 0.12 0.18 -0.04 1.89 2.13 2vvyC1 ILE 143 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.42 2vvyC1 ILE 143 HG13 -0.02 0.18 0.09 -0.04 1.21 1.42 2vvyC1 ILE 143 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2vvyC1 ILE 143 HD13 -0.04 -0.03 0.00 -0.04 0.88 0.77 2vvyC1 ILE 144 H 0.04 0.57 0.05 -0.55 8.25 8.36 2vvyC1 ILE 144 HA -0.00 0.04 0.34 -0.75 4.18 3.80 2vvyC1 ILE 144 HB -0.03 0.01 0.05 -0.04 1.89 1.87 2vvyC1 ILE 144 HG12 0.02 0.03 -0.08 -0.04 1.49 1.42 2vvyC1 ILE 144 HG13 0.14 -0.01 -0.01 -0.04 1.21 1.29 2vvyC1 ILE 144 HG23 0.15 0.02 -0.13 -0.04 0.93 0.92 2vvyC1 ILE 144 HD13 -0.27 -0.01 0.01 -0.04 0.88 0.57 2vvyC1 PHE 145 H 0.24 0.23 -0.71 -0.55 8.34 7.55 2vvyC1 PHE 145 HA 0.05 -0.01 0.39 -0.75 4.62 4.30 2vvyC1 PHE 145 HB2 0.06 0.11 0.14 -0.04 3.15 3.42 2vvyC1 PHE 145 HB3 0.04 0.26 0.03 -0.04 3.06 3.35 2vvyC1 PHE 145 HD2 0.02 0.03 -0.03 -0.04 7.28 7.26 2vvyC1 PHE 145 HE2 0.01 -0.04 -0.21 -0.04 7.38 7.10 2vvyC1 PHE 145 HZ 0.01 0.17 -0.26 -0.04 7.32 7.19 2vvyC1 ARG 146 H 0.04 0.49 -0.40 -0.55 8.46 8.04 2vvyC1 ARG 146 HA -0.25 0.10 0.41 -0.75 4.34 3.84 2vvyC1 ARG 146 HB2 -0.02 0.01 0.04 -0.04 1.90 1.88 2vvyC1 ARG 146 HB3 -0.05 -0.05 0.12 -0.04 1.80 1.78 2vvyC1 ARG 146 HG2 0.05 0.19 0.21 -0.04 1.67 2.08 2vvyC1 ARG 146 HG3 0.01 -0.11 0.08 -0.04 1.67 1.61 2vvyC1 ARG 146 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 2vvyC1 ARG 146 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 2vvyC1 ARG 147 H -0.01 0.38 -0.48 -0.55 8.46 7.80 2vvyC1 ARG 147 HA -0.01 0.14 0.63 -0.75 4.34 4.35 2vvyC1 ARG 147 HB2 0.20 0.10 0.10 -0.04 1.90 2.27 2vvyC1 ARG 147 HB3 0.20 -0.04 0.07 -0.04 1.80 1.98 2vvyC1 ARG 147 HG2 0.01 0.00 -0.14 -0.04 1.67 1.50 2vvyC1 ARG 147 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.60 2vvyC1 ARG 147 HD2 -0.07 -0.08 -0.07 -0.04 3.22 2.97 2vvyC1 ARG 147 HD3 -0.17 -0.00 -0.00 -0.04 3.22 3.01 2vvyC1 ASN 149 HA -0.16 0.01 0.02 -0.75 4.76 3.88 2vvyC1 ASN 149 HB2 -0.10 -0.05 0.17 -0.04 2.88 2.86 2vvyC1 ASN 149 HB3 -0.16 0.02 0.14 -0.04 2.79 2.75 2vvyC1 ASN 149 HD21 -0.06 -0.04 0.02 -0.04 7.03 6.91 2vvyC1 ASN 149 HD22 -0.12 0.05 0.03 -0.04 7.74 7.65