============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 5 0.900 54.571 4.821 18.423 -99.200 -91.000 PHE 16 1.000 39.544 14.534 27.106 -99.200 -91.000 TYR 31 0.840 30.732 14.450 27.497 -99.200 -91.000 PHE 41 1.000 43.012 14.109 20.092 -99.200 -91.000 PHE 42 1.000 41.432 22.170 16.433 -99.200 -91.000 PHE 46 1.000 42.779 31.955 14.667 -99.200 -91.000 HIS 59 0.900 26.856 17.715 7.529 -99.200 -91.000 PHE 63 1.000 28.877 14.539 13.614 -99.200 -91.000 HIS 81 0.900 41.466 25.824 20.871 -99.200 -91.000 TRP 84 1.040 39.410 29.023 13.665 -99.200 -91.000 TRP6 84 1.020 39.684 26.669 13.888 -99.200 -91.000 PHE 90 1.000 34.567 26.034 13.892 -99.200 -91.000 PHE 92 1.000 32.657 22.383 16.820 -99.200 -91.000 PHE 98 1.000 48.848 27.142 26.405 -99.200 -91.000 TRP 99 1.040 52.206 24.452 31.288 -99.200 -91.000 TRP6 99 1.020 54.230 24.088 30.119 -99.200 -91.000 HIS 101 0.900 52.780 22.460 22.797 -99.200 -91.000 TYR 108 0.840 42.582 9.949 23.642 -99.200 -91.000 PHE 111 1.000 52.597 16.636 20.493 -99.200 -91.000 PHE 123 1.000 41.637 8.371 18.764 -99.200 -91.000 PHE 133 1.000 35.914 6.113 12.977 -99.200 -91.000 TRP 148 1.040 34.557 11.758 11.634 -99.200 -91.000 TRP6 148 1.020 34.873 14.097 11.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvwA1 PRO -4 HA -0.03 -0.17 0.02 -0.51 4.44 3.75 1xvwA1 PRO -4 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.29 1xvwA1 PRO -4 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 1xvwA1 PRO -4 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1xvwA1 PRO -4 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.96 1xvwA1 PRO -4 HD2 -0.03 0.02 0.00 -0.04 3.68 3.63 1xvwA1 PRO -4 HD3 -0.04 -0.03 0.01 -0.04 3.65 3.56 1xvwA1 ARG -3 H 0.01 0.52 0.06 -0.55 8.46 8.49 1xvwA1 ARG -3 HA 0.09 0.19 0.90 -0.75 4.34 4.77 1xvwA1 ARG -3 HB2 0.04 0.09 -0.03 -0.04 1.90 1.95 1xvwA1 ARG -3 HB3 0.13 -0.02 0.14 -0.04 1.80 2.01 1xvwA1 ARG -3 HG2 0.03 -0.04 -0.08 -0.04 1.67 1.54 1xvwA1 ARG -3 HG3 -0.00 -0.06 -0.29 -0.04 1.67 1.27 1xvwA1 ARG -3 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 1xvwA1 ARG -3 HD3 -0.04 0.25 -0.07 -0.04 3.22 3.31 1xvwA1 GLY -2 H 0.03 0.02 0.04 -0.55 8.43 7.98 1xvwA1 GLY -2 HA2 0.10 -0.02 0.33 -0.51 4.01 3.92 1xvwA1 GLY -2 HA3 -0.04 0.03 0.43 -0.51 4.01 3.93 1xvwA1 SER -1 H -0.33 0.12 0.27 -0.55 8.46 7.97 1xvwA1 SER -1 HA -0.06 0.18 0.58 -0.75 4.49 4.43 1xvwA1 SER -1 HB2 -0.11 -0.01 0.03 -0.04 3.95 3.82 1xvwA1 SER -1 HB3 -0.20 -0.02 0.08 -0.04 3.93 3.75 1xvwA1 HIS 0 H -0.23 0.40 -0.05 -0.55 8.41 7.99 1xvwA1 HIS 0 HA 0.01 0.02 0.66 -0.75 4.63 4.57 1xvwA1 HIS 0 HB2 0.01 0.01 0.23 -0.04 3.26 3.47 1xvwA1 HIS 0 HB3 0.01 -0.00 0.08 -0.04 3.20 3.24 1xvwA1 HIS 0 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 1xvwA1 HIS 0 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1xvwA1 MET 1 H 0.07 0.15 0.10 -0.55 8.47 8.24 1xvwA1 MET 1 HA 0.13 0.14 0.30 -0.75 4.52 4.34 1xvwA1 MET 1 HB2 0.05 0.02 0.05 -0.04 2.15 2.24 1xvwA1 MET 1 HB3 0.07 -0.10 -0.00 -0.04 2.03 1.96 1xvwA1 MET 1 HG2 0.25 0.25 -0.16 -0.04 2.63 2.93 1xvwA1 MET 1 HG3 0.33 0.04 -0.04 -0.04 2.56 2.84 1xvwA1 MET 1 HE3 -0.05 -0.00 -0.25 -0.04 2.10 1.75 1xvwA1 LEU 2 H 0.15 0.44 0.14 -0.55 8.37 8.55 1xvwA1 LEU 2 HA 0.02 0.03 0.45 -0.75 4.35 4.09 1xvwA1 LEU 2 HB2 -0.12 -0.05 0.08 -0.04 1.64 1.51 1xvwA1 LEU 2 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 1xvwA1 LEU 2 HG -0.14 0.03 -0.00 -0.04 1.64 1.49 1xvwA1 LEU 2 HD13 -0.50 0.01 0.02 -0.04 0.93 0.42 1xvwA1 LEU 2 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.79 1xvwA1 ASN 3 H 0.03 0.08 0.14 -0.55 8.53 8.22 1xvwA1 ASN 3 HA 0.07 0.15 0.66 -0.75 4.76 4.89 1xvwA1 ASN 3 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 1xvwA1 ASN 3 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 1xvwA1 ASN 3 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1xvwA1 ASN 3 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 1xvwA1 VAL 4 H 0.04 0.08 0.07 -0.55 8.24 7.88 1xvwA1 VAL 4 HA 0.08 0.06 0.21 -0.75 4.13 3.72 1xvwA1 VAL 4 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 1xvwA1 VAL 4 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 1xvwA1 VAL 4 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.70 1xvwA1 GLY 5 H 0.05 0.75 0.28 -0.55 8.43 8.97 1xvwA1 GLY 5 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 1xvwA1 GLY 5 HA3 0.02 0.11 0.70 -0.51 4.01 4.32 1xvwA1 ALA 6 H 0.01 0.51 -0.26 -0.55 8.40 8.12 1xvwA1 ALA 6 HA -0.02 0.04 0.53 -0.75 4.34 4.14 1xvwA1 ALA 6 HB3 -0.05 0.01 0.04 -0.04 1.41 1.38 1xvwA1 THR 7 H -0.05 0.10 0.17 -0.55 8.28 7.95 1xvwA1 THR 7 HA -0.03 0.11 0.65 -0.75 4.39 4.37 1xvwA1 THR 7 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 1xvwA1 THR 7 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.12 1xvwA1 ALA 8 H -0.03 0.58 0.29 -0.55 8.40 8.69 1xvwA1 ALA 8 HA -0.26 0.09 0.43 -0.75 4.34 3.84 1xvwA1 ALA 8 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.40 1xvwA1 PRO 9 HA -0.07 -0.00 0.44 -0.51 4.44 4.29 1xvwA1 PRO 9 HB2 -0.02 -0.05 -0.02 -0.04 2.28 2.15 1xvwA1 PRO 9 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 1xvwA1 PRO 9 HG2 -0.54 0.08 -0.16 -0.04 2.03 1.38 1xvwA1 PRO 9 HG3 -0.27 0.07 0.03 -0.04 2.03 1.82 1xvwA1 PRO 9 HD2 -1.82 0.01 0.10 -0.04 3.68 1.92 1xvwA1 PRO 9 HD3 -0.56 0.29 0.23 -0.04 3.65 3.57 1xvwA1 ASP 10 H 0.00 0.07 0.16 -0.55 8.40 8.09 1xvwA1 ASP 10 HA -0.10 0.05 0.48 -0.75 4.63 4.31 1xvwA1 ASP 10 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.74 1xvwA1 ASP 10 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 1xvwA1 PHE 11 H -0.36 0.11 0.27 -0.55 8.34 7.81 1xvwA1 PHE 11 HA 0.04 0.14 0.45 -0.75 4.62 4.50 1xvwA1 PHE 11 HB2 0.06 -0.03 -0.03 -0.04 3.15 3.10 1xvwA1 PHE 11 HB3 0.10 0.17 -0.18 -0.04 3.06 3.11 1xvwA1 PHE 11 HD2 0.13 0.13 -0.37 -0.04 7.28 7.12 1xvwA1 PHE 11 HE2 0.00 0.05 -0.20 -0.04 7.38 7.19 1xvwA1 PHE 11 HZ -0.05 0.04 -0.18 -0.04 7.32 7.09 1xvwA1 THR 12 H 0.22 0.32 0.08 -0.55 8.28 8.36 1xvwA1 THR 12 HA 0.15 0.28 0.76 -0.75 4.39 4.83 1xvwA1 THR 12 HB 0.08 -0.00 0.11 -0.04 4.32 4.47 1xvwA1 THR 12 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.03 1xvwA1 LEU 13 H 0.22 0.62 0.26 -0.55 8.37 8.93 1xvwA1 LEU 13 HA 0.10 0.19 0.93 -0.75 4.35 4.81 1xvwA1 LEU 13 HB2 0.07 -0.02 -0.10 -0.04 1.64 1.56 1xvwA1 LEU 13 HB3 0.05 0.09 0.00 -0.04 1.64 1.74 1xvwA1 LEU 13 HG 0.14 -0.14 -0.46 -0.04 1.64 1.14 1xvwA1 LEU 13 HD13 -0.34 -0.01 -0.30 -0.04 0.93 0.24 1xvwA1 LEU 13 HD23 0.04 0.12 0.03 -0.04 0.89 1.04 1xvwA1 ARG 14 H 0.08 0.16 0.23 -0.55 8.46 8.39 1xvwA1 ARG 14 HA 0.07 0.29 0.50 -0.75 4.34 4.44 1xvwA1 ARG 14 HB2 0.06 -0.05 0.24 -0.04 1.90 2.11 1xvwA1 ARG 14 HB3 0.05 0.08 0.02 -0.04 1.80 1.91 1xvwA1 ARG 14 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 1xvwA1 ARG 14 HG3 0.04 0.09 -0.10 -0.04 1.67 1.66 1xvwA1 ARG 14 HD2 0.06 -0.01 -0.25 -0.04 3.22 2.98 1xvwA1 ARG 14 HD3 0.07 -0.07 -0.01 -0.04 3.22 3.17 1xvwA1 ASP 15 H 0.06 0.50 0.25 -0.55 8.40 8.67 1xvwA1 ASP 15 HA 0.09 0.37 0.76 -0.75 4.63 5.10 1xvwA1 ASP 15 HB2 0.06 -0.08 0.15 -0.04 2.71 2.80 1xvwA1 ASP 15 HB3 0.08 0.09 -0.00 -0.04 2.70 2.82 1xvwA1 GLN 16 H 0.07 0.15 0.21 -0.55 8.47 8.36 1xvwA1 GLN 16 HA 0.10 0.08 0.39 -0.75 4.36 4.18 1xvwA1 GLN 16 HB2 0.08 -0.01 -0.03 -0.04 2.15 2.15 1xvwA1 GLN 16 HB3 0.12 0.01 -0.03 -0.04 2.02 2.08 1xvwA1 GLN 16 HG2 0.03 -0.06 -0.07 -0.04 2.40 2.25 1xvwA1 GLN 16 HG3 0.01 0.10 -0.06 -0.04 2.39 2.40 1xvwA1 GLN 16 HE21 -0.14 0.46 -0.07 -0.04 6.97 7.18 1xvwA1 GLN 16 HE22 -0.08 0.08 -0.07 -0.04 7.69 7.59 1xvwA1 ASN 17 H 0.04 0.01 -0.33 -0.55 8.53 7.70 1xvwA1 ASN 17 HA 0.02 0.23 0.74 -0.75 4.76 5.00 1xvwA1 ASN 17 HB2 0.03 -0.06 0.02 -0.04 2.88 2.83 1xvwA1 ASN 17 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 1xvwA1 ASN 17 HD21 0.00 0.08 -0.05 -0.04 7.03 7.03 1xvwA1 ASN 17 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1xvwA1 GLN 18 H 0.04 0.49 -0.39 -0.55 8.47 8.06 1xvwA1 GLN 18 HA 0.03 0.05 0.28 -0.75 4.36 3.97 1xvwA1 GLN 18 HB2 0.02 0.24 0.06 -0.04 2.15 2.43 1xvwA1 GLN 18 HB3 0.02 -0.05 0.19 -0.04 2.02 2.14 1xvwA1 GLN 18 HG2 0.01 0.01 -0.26 -0.04 2.40 2.12 1xvwA1 GLN 18 HG3 0.01 0.01 -0.09 -0.04 2.39 2.27 1xvwA1 GLN 18 HE21 -0.04 -0.03 0.04 -0.04 6.97 6.90 1xvwA1 GLN 18 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 1xvwA1 GLN 19 H 0.04 -0.09 -0.36 -0.55 8.47 7.52 1xvwA1 GLN 19 HA 0.03 0.17 0.61 -0.75 4.36 4.41 1xvwA1 GLN 19 HB2 0.04 -0.10 -0.03 -0.04 2.15 2.01 1xvwA1 GLN 19 HB3 0.03 0.10 -0.01 -0.04 2.02 2.10 1xvwA1 GLN 19 HG2 0.02 0.07 -0.05 -0.04 2.40 2.40 1xvwA1 GLN 19 HG3 0.03 -0.04 -0.11 -0.04 2.39 2.22 1xvwA1 GLN 19 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1xvwA1 GLN 19 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1xvwA1 LEU 20 H 0.03 0.16 0.13 -0.55 8.37 8.15 1xvwA1 LEU 20 HA 0.06 0.14 0.48 -0.75 4.35 4.28 1xvwA1 LEU 20 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1xvwA1 LEU 20 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.52 1xvwA1 LEU 20 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 1xvwA1 LEU 20 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1xvwA1 LEU 20 HD23 0.06 -0.00 -0.20 -0.04 0.89 0.71 1xvwA1 VAL 21 H 0.10 0.70 0.28 -0.55 8.24 8.78 1xvwA1 VAL 21 HA 0.06 0.18 0.89 -0.75 4.13 4.50 1xvwA1 VAL 21 HB 0.17 0.00 0.04 -0.04 2.12 2.29 1xvwA1 VAL 21 HG13 0.24 -0.00 -0.23 -0.04 0.97 0.95 1xvwA1 VAL 21 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 1xvwA1 THR 22 H -0.01 0.27 0.11 -0.55 8.28 8.11 1xvwA1 THR 22 HA -0.03 0.38 1.15 -0.75 4.39 5.13 1xvwA1 THR 22 HB -0.07 0.00 0.10 -0.04 4.32 4.32 1xvwA1 THR 22 HG23 -0.08 -0.03 -0.05 -0.04 1.22 1.03 1xvwA1 LEU 23 H -0.63 0.41 0.25 -0.55 8.37 7.86 1xvwA1 LEU 23 HA -0.02 0.11 0.31 -0.75 4.35 4.00 1xvwA1 LEU 23 HB2 -1.46 0.04 0.07 -0.04 1.64 0.25 1xvwA1 LEU 23 HB3 -0.51 -0.11 0.15 -0.04 1.64 1.13 1xvwA1 LEU 23 HG -0.08 0.00 -0.28 -0.04 1.64 1.25 1xvwA1 LEU 23 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1xvwA1 LEU 23 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1xvwA1 ARG 24 H -0.15 0.06 -0.07 -0.55 8.46 7.75 1xvwA1 ARG 24 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1xvwA1 ARG 24 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.88 1xvwA1 ARG 24 HB3 -0.07 -0.04 0.02 -0.04 1.80 1.66 1xvwA1 ARG 24 HG2 -0.04 -0.01 -0.04 -0.04 1.67 1.55 1xvwA1 ARG 24 HG3 -0.04 0.06 -0.18 -0.04 1.67 1.46 1xvwA1 ARG 24 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1xvwA1 ARG 24 HD3 -0.02 -0.01 0.09 -0.04 3.22 3.24 1xvwA1 GLY 25 H -0.11 0.16 -0.57 -0.55 8.43 7.36 1xvwA1 GLY 25 HA2 -0.12 0.02 0.30 -0.51 4.01 3.70 1xvwA1 GLY 25 HA3 -0.25 0.01 0.27 -0.51 4.01 3.53 1xvwA1 TYR 26 H 0.03 0.48 -0.35 -0.55 8.29 7.90 1xvwA1 TYR 26 HA -0.01 0.14 0.71 -0.75 4.56 4.64 1xvwA1 TYR 26 HB2 -0.02 0.08 -0.01 -0.04 3.06 3.07 1xvwA1 TYR 26 HB3 -0.00 0.01 0.02 -0.04 2.98 2.96 1xvwA1 TYR 26 HD2 -0.02 0.08 -0.03 -0.04 7.15 7.14 1xvwA1 TYR 26 HE2 0.01 -0.04 -0.15 -0.04 6.85 6.64 1xvwA1 ARG 27 H 0.03 0.38 -0.14 -0.55 8.46 8.18 1xvwA1 ARG 27 HA 0.05 0.01 0.42 -0.75 4.34 4.06 1xvwA1 ARG 27 HB2 0.01 -0.08 0.15 -0.04 1.90 1.94 1xvwA1 ARG 27 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 1xvwA1 ARG 27 HG2 0.01 0.05 0.01 -0.04 1.67 1.69 1xvwA1 ARG 27 HG3 0.01 -0.06 -0.13 -0.04 1.67 1.45 1xvwA1 ARG 27 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.14 1xvwA1 ARG 27 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1xvwA1 GLY 28 H 0.03 0.56 0.40 -0.55 8.43 8.87 1xvwA1 GLY 28 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 1xvwA1 GLY 28 HA3 0.01 0.06 0.51 -0.51 4.01 4.07 1xvwA1 ALA 29 H 0.05 0.50 -0.29 -0.55 8.40 8.12 1xvwA1 ALA 29 HA 0.03 0.16 1.08 -0.75 4.34 4.86 1xvwA1 ALA 29 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.38 1xvwA1 LYS 30 H 0.11 0.49 0.24 -0.55 8.42 8.71 1xvwA1 LYS 30 HA 0.04 0.27 0.90 -0.75 4.32 4.79 1xvwA1 LYS 30 HB2 0.17 -0.11 -0.14 -0.04 1.87 1.75 1xvwA1 LYS 30 HB3 0.03 0.01 -0.22 -0.04 1.79 1.57 1xvwA1 LYS 30 HG2 0.07 0.23 -0.36 -0.04 1.46 1.35 1xvwA1 LYS 30 HG3 0.12 -0.13 -0.56 -0.04 1.46 0.85 1xvwA1 LYS 30 HD2 0.29 -0.11 -0.20 -0.04 1.69 1.64 1xvwA1 LYS 30 HD3 0.10 0.05 -0.36 -0.04 1.68 1.42 1xvwA1 LYS 30 HE2 0.07 0.12 -0.05 -0.04 2.99 3.09 1xvwA1 LYS 30 HE3 0.10 -0.08 -0.09 -0.04 2.99 2.87 1xvwA1 ASN 31 H 0.01 0.65 0.40 -0.55 8.53 9.04 1xvwA1 ASN 31 HA 0.01 0.09 0.66 -0.75 4.76 4.76 1xvwA1 ASN 31 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 1xvwA1 ASN 31 HB3 0.01 -0.04 0.06 -0.04 2.79 2.78 1xvwA1 ASN 31 HD21 0.01 0.29 0.08 -0.04 7.03 7.37 1xvwA1 ASN 31 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1xvwA1 VAL 32 H -0.02 0.65 0.35 -0.55 8.24 8.67 1xvwA1 VAL 32 HA -0.17 0.28 1.16 -0.75 4.13 4.65 1xvwA1 VAL 32 HB -0.07 -0.10 0.04 -0.04 2.12 1.94 1xvwA1 VAL 32 HG13 -0.25 -0.01 -0.26 -0.04 0.97 0.40 1xvwA1 VAL 32 HG23 -0.33 0.05 -0.27 -0.04 0.95 0.36 1xvwA1 LEU 33 H -0.12 0.77 0.41 -0.55 8.37 8.88 1xvwA1 LEU 33 HA -0.11 0.20 0.98 -0.75 4.35 4.67 1xvwA1 LEU 33 HB2 -0.07 0.02 0.08 -0.04 1.64 1.62 1xvwA1 LEU 33 HB3 -0.19 -0.01 0.27 -0.04 1.64 1.67 1xvwA1 LEU 33 HG -0.54 -0.02 -0.35 -0.04 1.64 0.69 1xvwA1 LEU 33 HD13 -0.57 0.04 -0.05 -0.04 0.93 0.32 1xvwA1 LEU 33 HD23 -0.66 -0.02 -0.11 -0.04 0.89 0.05 1xvwA1 LEU 34 H -0.06 0.75 0.35 -0.55 8.37 8.86 1xvwA1 LEU 34 HA -0.21 0.26 0.99 -0.75 4.35 4.63 1xvwA1 LEU 34 HB2 0.19 -0.08 0.15 -0.04 1.64 1.85 1xvwA1 LEU 34 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.25 1xvwA1 LEU 34 HG 0.06 0.04 -0.27 -0.04 1.64 1.43 1xvwA1 LEU 34 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 1xvwA1 LEU 34 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 1xvwA1 VAL 35 H -0.32 0.73 0.28 -0.55 8.24 8.38 1xvwA1 VAL 35 HA -0.25 0.22 1.10 -0.75 4.13 4.44 1xvwA1 VAL 35 HB -0.28 -0.06 0.11 -0.04 2.12 1.84 1xvwA1 VAL 35 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.64 1xvwA1 VAL 35 HG23 -0.86 -0.00 -0.23 -0.04 0.95 -0.18 1xvwA1 PHE 36 H 0.22 0.58 0.25 -0.55 8.34 8.83 1xvwA1 PHE 36 HA -0.03 0.12 0.77 -0.75 4.62 4.73 1xvwA1 PHE 36 HB2 0.03 0.04 0.27 -0.04 3.15 3.44 1xvwA1 PHE 36 HB3 0.01 0.03 0.11 -0.04 3.06 3.17 1xvwA1 PHE 36 HD2 0.01 0.08 -0.09 -0.04 7.28 7.24 1xvwA1 PHE 36 HE2 -0.22 -0.07 -0.22 -0.04 7.38 6.84 1xvwA1 PHE 36 HZ -0.81 0.03 -0.22 -0.04 7.32 6.28 1xvwA1 PHE 37 H -0.10 0.65 0.41 -0.55 8.34 8.75 1xvwA1 PHE 37 HA 0.11 0.12 0.52 -0.75 4.62 4.62 1xvwA1 PHE 37 HB2 0.13 -0.03 -0.03 -0.04 3.15 3.18 1xvwA1 PHE 37 HB3 0.09 0.06 -0.26 -0.04 3.06 2.91 1xvwA1 PHE 37 HD2 0.03 0.07 -0.34 -0.04 7.28 7.00 1xvwA1 PHE 37 HE2 -0.05 -0.06 -0.35 -0.04 7.38 6.88 1xvwA1 PHE 37 HZ -0.18 -0.02 -0.19 -0.04 7.32 6.90 1xvwA1 PRO 38 HA 0.02 -0.02 0.66 -0.51 4.44 4.60 1xvwA1 PRO 38 HB2 0.08 -0.01 0.12 -0.04 2.28 2.43 1xvwA1 PRO 38 HB3 0.04 0.05 0.07 -0.04 2.02 2.15 1xvwA1 PRO 38 HG2 0.11 -0.04 0.08 -0.04 2.03 2.13 1xvwA1 PRO 38 HG3 0.09 0.13 0.01 -0.04 2.03 2.22 1xvwA1 PRO 38 HD2 0.26 0.09 0.13 -0.04 3.68 4.13 1xvwA1 PRO 38 HD3 0.24 0.12 0.11 -0.04 3.65 4.08 1xvwA1 LEU 39 H 0.16 0.23 0.07 -0.55 8.37 8.29 1xvwA1 LEU 39 HA 0.03 0.09 0.98 -0.75 4.35 4.70 1xvwA1 LEU 39 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1xvwA1 LEU 39 HB3 0.00 0.13 -0.04 -0.04 1.64 1.69 1xvwA1 LEU 39 HG 0.04 -0.11 -0.44 -0.04 1.64 1.09 1xvwA1 LEU 39 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1xvwA1 LEU 39 HD23 0.04 0.04 0.04 -0.04 0.89 0.97 1xvwA1 ALA 40 H -0.06 0.06 0.08 -0.55 8.40 7.94 1xvwA1 ALA 40 HA -1.77 0.05 0.40 -0.75 4.34 2.27 1xvwA1 ALA 40 HB3 -0.72 0.01 0.01 -0.04 1.41 0.66 1xvwA1 PHE 41 H -2.85 0.11 0.15 -0.55 8.34 5.19 1xvwA1 PHE 41 HA -0.34 0.01 0.34 -0.75 4.62 3.87 1xvwA1 PHE 41 HB2 -0.21 0.19 0.06 -0.04 3.15 3.15 1xvwA1 PHE 41 HB3 -0.12 -0.01 0.17 -0.04 3.06 3.06 1xvwA1 PHE 41 HD2 -0.07 0.08 -0.10 -0.04 7.28 7.14 1xvwA1 PHE 41 HE2 0.08 -0.00 -0.07 -0.04 7.38 7.35 1xvwA1 PHE 41 HZ 0.07 0.01 0.02 -0.04 7.32 7.38 1xvwA1 THR 42 H -0.16 0.37 -0.24 -0.55 8.28 7.70 1xvwA1 THR 42 HA 0.08 0.07 0.60 -0.75 4.39 4.39 1xvwA1 THR 42 HB 0.04 0.12 -0.36 -0.04 4.32 4.08 1xvwA1 THR 42 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1xvwA1 GLY 43 H 0.07 0.11 0.13 -0.55 8.43 8.20 1xvwA1 GLY 43 HA2 0.07 0.01 0.35 -0.51 4.01 3.92 1xvwA1 GLY 43 HA3 0.08 0.12 0.62 -0.51 4.01 4.33 1xvwA1 ILE 44 H 0.08 0.13 0.11 -0.55 8.25 8.02 1xvwA1 ILE 44 HA 0.08 0.09 0.31 -0.75 4.18 3.91 1xvwA1 ILE 44 HB 0.08 0.03 0.12 -0.04 1.89 2.08 1xvwA1 ILE 44 HG12 0.05 0.05 0.02 -0.04 1.49 1.57 1xvwA1 ILE 44 HG13 0.05 -0.05 0.06 -0.04 1.21 1.23 1xvwA1 ILE 44 HG23 0.07 0.02 0.04 -0.04 0.93 1.01 1xvwA1 ILE 44 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 1xvwA1 GLN 46 HA 0.48 -0.05 0.24 -0.75 4.36 4.28 1xvwA1 GLN 46 HB2 0.43 -0.03 -0.06 -0.04 2.15 2.45 1xvwA1 GLN 46 HB3 0.22 0.05 -0.11 -0.04 2.02 2.14 1xvwA1 GLN 46 HG2 0.21 0.04 -0.11 -0.04 2.40 2.49 1xvwA1 GLN 46 HG3 0.18 -0.02 -0.26 -0.04 2.39 2.25 1xvwA1 GLN 46 HE21 -0.38 0.05 -0.02 -0.04 6.97 6.58 1xvwA1 GLN 46 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1xvwA1 GLY 47 H 0.13 0.34 -0.45 -0.55 8.43 7.91 1xvwA1 GLY 47 HA2 0.07 0.05 0.45 -0.51 4.01 4.08 1xvwA1 GLY 47 HA3 0.06 0.05 0.38 -0.51 4.01 4.00 1xvwA1 GLU 48 H 0.08 0.48 0.04 -0.55 8.60 8.66 1xvwA1 GLU 48 HA -0.01 0.06 0.42 -0.75 4.29 4.00 1xvwA1 GLU 48 HB2 0.11 0.03 -0.10 -0.04 2.09 2.09 1xvwA1 GLU 48 HB3 0.16 0.00 -0.12 -0.04 1.99 1.99 1xvwA1 GLU 48 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1xvwA1 GLU 48 HG3 0.06 0.13 0.08 -0.04 2.34 2.57 1xvwA1 LEU 49 H 0.02 0.20 -0.28 -0.55 8.37 7.76 1xvwA1 LEU 49 HA -0.22 0.05 0.44 -0.75 4.35 3.87 1xvwA1 LEU 49 HB2 -0.26 0.10 -0.02 -0.04 1.64 1.42 1xvwA1 LEU 49 HB3 -0.96 0.01 -0.04 -0.04 1.64 0.61 1xvwA1 LEU 49 HG -0.20 0.00 -0.12 -0.04 1.64 1.28 1xvwA1 LEU 49 HD13 -0.82 0.00 -0.11 -0.04 0.93 -0.04 1xvwA1 LEU 49 HD23 -0.26 0.00 -0.17 -0.04 0.89 0.42 1xvwA1 ASP 50 H 0.08 0.51 -0.32 -0.55 8.40 8.13 1xvwA1 ASP 50 HA 0.25 0.08 0.45 -0.75 4.63 4.66 1xvwA1 ASP 50 HB2 0.08 0.08 0.18 -0.04 2.71 3.00 1xvwA1 ASP 50 HB3 0.07 -0.04 0.01 -0.04 2.70 2.69 1xvwA1 GLN 51 H 0.02 0.42 -0.24 -0.55 8.47 8.13 1xvwA1 GLN 51 HA 0.10 0.05 0.44 -0.75 4.36 4.19 1xvwA1 GLN 51 HB2 -0.07 0.14 0.16 -0.04 2.15 2.34 1xvwA1 GLN 51 HB3 -0.04 -0.11 -0.02 -0.04 2.02 1.81 1xvwA1 GLN 51 HG2 0.00 0.19 0.09 -0.04 2.40 2.64 1xvwA1 GLN 51 HG3 -0.06 -0.08 0.04 -0.04 2.39 2.24 1xvwA1 GLN 51 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 1xvwA1 GLN 51 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1xvwA1 LEU 52 H -0.05 0.37 -0.24 -0.55 8.37 7.90 1xvwA1 LEU 52 HA -0.11 0.01 0.34 -0.75 4.35 3.83 1xvwA1 LEU 52 HB2 -0.15 -0.02 0.02 -0.04 1.64 1.45 1xvwA1 LEU 52 HB3 -0.41 0.11 0.11 -0.04 1.64 1.41 1xvwA1 LEU 52 HG -0.72 0.01 -0.32 -0.04 1.64 0.57 1xvwA1 LEU 52 HD13 -0.85 -0.01 -0.10 -0.04 0.93 -0.06 1xvwA1 LEU 52 HD23 -1.19 -0.01 -0.15 -0.04 0.89 -0.50 1xvwA1 ARG 53 H 0.01 0.65 -0.14 -0.55 8.46 8.43 1xvwA1 ARG 53 HA 0.24 -0.06 0.44 -0.75 4.34 4.20 1xvwA1 ARG 53 HB2 0.44 -0.05 0.08 -0.04 1.90 2.33 1xvwA1 ARG 53 HB3 0.20 0.15 0.20 -0.04 1.80 2.31 1xvwA1 ARG 53 HG2 0.11 -0.05 -0.33 -0.04 1.67 1.36 1xvwA1 ARG 53 HG3 0.20 0.09 0.04 -0.04 1.67 1.95 1xvwA1 ARG 53 HD2 0.03 0.02 0.05 -0.04 3.22 3.27 1xvwA1 ARG 53 HD3 0.16 0.05 -0.04 -0.04 3.22 3.35 1xvwA1 ASP 54 H 0.07 0.54 -0.24 -0.55 8.40 8.22 1xvwA1 ASP 54 HA -0.04 0.02 0.41 -0.75 4.63 4.26 1xvwA1 ASP 54 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 1xvwA1 ASP 54 HB3 -0.25 -0.09 0.07 -0.04 2.70 2.40 1xvwA1 HIS 55 H 0.17 0.40 -0.67 -0.55 8.41 7.76 1xvwA1 HIS 55 HA 0.07 0.14 0.77 -0.75 4.63 4.86 1xvwA1 HIS 55 HB2 0.31 0.08 0.03 -0.04 3.26 3.64 1xvwA1 HIS 55 HB3 0.15 -0.12 0.14 -0.04 3.20 3.33 1xvwA1 HIS 55 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 1xvwA1 HIS 55 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 1xvwA1 LEU 56 H 0.14 0.44 -0.08 -0.55 8.37 8.32 1xvwA1 LEU 56 HA 0.29 0.00 0.25 -0.75 4.35 4.14 1xvwA1 LEU 56 HB2 0.16 0.10 0.23 -0.04 1.64 2.09 1xvwA1 LEU 56 HB3 0.12 0.04 0.14 -0.04 1.64 1.90 1xvwA1 LEU 56 HG 0.13 -0.01 -0.15 -0.04 1.64 1.58 1xvwA1 LEU 56 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1xvwA1 LEU 56 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.06 1xvwA1 PRO 57 HA 0.05 0.18 0.49 -0.51 4.44 4.65 1xvwA1 PRO 57 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1xvwA1 PRO 57 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1xvwA1 PRO 57 HG2 0.03 0.04 0.03 -0.04 2.03 2.08 1xvwA1 PRO 57 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 1xvwA1 PRO 57 HD2 0.06 0.10 -0.18 -0.04 3.68 3.62 1xvwA1 PRO 57 HD3 0.07 0.12 0.09 -0.04 3.65 3.90 1xvwA1 GLU 58 H 0.03 0.41 -0.41 -0.55 8.60 8.08 1xvwA1 GLU 58 HA -0.12 0.05 0.43 -0.75 4.29 3.90 1xvwA1 GLU 58 HB2 -0.33 0.22 0.06 -0.04 2.09 2.00 1xvwA1 GLU 58 HB3 -0.40 -0.07 0.04 -0.04 1.99 1.52 1xvwA1 GLU 58 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 1xvwA1 GLU 58 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1xvwA1 PHE 59 H 0.12 0.53 -0.25 -0.55 8.34 8.19 1xvwA1 PHE 59 HA -0.02 0.12 0.70 -0.75 4.62 4.66 1xvwA1 PHE 59 HB2 -0.04 0.10 -0.02 -0.04 3.15 3.14 1xvwA1 PHE 59 HB3 -0.08 -0.09 -0.10 -0.04 3.06 2.75 1xvwA1 PHE 59 HD2 0.00 0.09 -0.18 -0.04 7.28 7.15 1xvwA1 PHE 59 HE2 0.12 -0.05 -0.20 -0.04 7.38 7.21 1xvwA1 PHE 59 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 1xvwA1 GLU 60 H 0.10 0.37 -0.06 -0.55 8.60 8.47 1xvwA1 GLU 60 HA 0.06 0.30 1.01 -0.75 4.29 4.90 1xvwA1 GLU 60 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 1xvwA1 GLU 60 HB3 0.07 0.00 0.05 -0.04 1.99 2.07 1xvwA1 GLU 60 HG2 0.07 -0.05 0.05 -0.04 2.34 2.37 1xvwA1 GLU 60 HG3 0.10 -0.03 -0.10 -0.04 2.34 2.26 1xvwA1 ASN 61 H 0.03 0.63 0.18 -0.55 8.53 8.83 1xvwA1 ASN 61 HA 0.03 0.13 0.64 -0.75 4.76 4.80 1xvwA1 ASN 61 HB2 0.00 -0.22 0.21 -0.04 2.88 2.84 1xvwA1 ASN 61 HB3 0.00 0.26 -0.03 -0.04 2.79 2.98 1xvwA1 ASN 61 HD21 -0.06 0.13 -0.30 -0.04 7.03 6.77 1xvwA1 ASN 61 HD22 -0.03 0.32 -0.29 -0.04 7.74 7.70 1xvwA1 ASP 62 H 0.01 0.14 0.17 -0.55 8.40 8.17 1xvwA1 ASP 62 HA 0.03 0.14 0.51 -0.75 4.63 4.55 1xvwA1 ASP 62 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1xvwA1 ASP 62 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 1xvwA1 ASP 63 H 0.01 -0.04 -0.24 -0.55 8.40 7.57 1xvwA1 ASP 63 HA 0.02 0.31 0.85 -0.75 4.63 5.06 1xvwA1 ASP 63 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1xvwA1 ASP 63 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 1xvwA1 SER 64 H 0.02 0.08 -0.14 -0.55 8.46 7.87 1xvwA1 SER 64 HA -0.01 0.17 0.67 -0.75 4.49 4.57 1xvwA1 SER 64 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 1xvwA1 SER 64 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.88 1xvwA1 ALA 65 H -0.09 0.49 0.41 -0.55 8.40 8.66 1xvwA1 ALA 65 HA -0.01 0.12 0.90 -0.75 4.34 4.60 1xvwA1 ALA 65 HB3 -0.24 -0.00 -0.03 -0.04 1.41 1.09 1xvwA1 ALA 66 H -0.04 0.22 0.18 -0.55 8.40 8.21 1xvwA1 ALA 66 HA -0.18 0.19 1.04 -0.75 4.34 4.64 1xvwA1 ALA 66 HB3 -0.23 -0.00 -0.05 -0.04 1.41 1.08 1xvwA1 LEU 67 H -0.20 0.77 0.32 -0.55 8.37 8.71 1xvwA1 LEU 67 HA -0.02 0.24 0.94 -0.75 4.35 4.76 1xvwA1 LEU 67 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.52 1xvwA1 LEU 67 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 1xvwA1 LEU 67 HG -0.13 -0.02 -0.38 -0.04 1.64 1.07 1xvwA1 LEU 67 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.84 1xvwA1 LEU 67 HD23 0.09 0.05 -0.12 -0.04 0.89 0.87 1xvwA1 ALA 68 H 0.03 0.69 0.27 -0.55 8.40 8.85 1xvwA1 ALA 68 HA -0.12 0.24 0.95 -0.75 4.34 4.66 1xvwA1 ALA 68 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1xvwA1 ILE 69 H -0.19 0.62 0.20 -0.55 8.25 8.33 1xvwA1 ILE 69 HA -0.21 0.24 1.05 -0.75 4.18 4.51 1xvwA1 ILE 69 HB -1.17 -0.02 -0.05 -0.04 1.89 0.61 1xvwA1 ILE 69 HG12 -0.43 0.02 -0.34 -0.04 1.49 0.70 1xvwA1 ILE 69 HG13 -0.49 -0.04 -0.60 -0.04 1.21 0.04 1xvwA1 ILE 69 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 1xvwA1 ILE 69 HD13 -0.97 -0.00 -0.22 -0.04 0.88 -0.35 1xvwA1 SER 70 H -0.17 0.69 0.39 -0.55 8.46 8.83 1xvwA1 SER 70 HA -0.29 0.17 0.78 -0.75 4.49 4.39 1xvwA1 SER 70 HB2 -2.45 0.12 -0.17 -0.04 3.95 1.41 1xvwA1 SER 70 HB3 -0.72 -0.05 -0.09 -0.04 3.93 3.03 1xvwA1 VAL 71 H -0.08 0.28 0.28 -0.55 8.24 8.18 1xvwA1 VAL 71 HA -0.03 0.07 0.35 -0.75 4.13 3.77 1xvwA1 VAL 71 HB -0.45 0.04 0.24 -0.04 2.12 1.91 1xvwA1 VAL 71 HG13 0.10 0.00 0.14 -0.04 0.97 1.17 1xvwA1 VAL 71 HG23 0.01 0.07 0.14 -0.04 0.95 1.13 1xvwA1 GLY 72 H 0.01 -0.01 -0.36 -0.55 8.43 7.52 1xvwA1 GLY 72 HA2 -0.03 0.12 0.45 -0.51 4.01 4.05 1xvwA1 GLY 72 HA3 -0.28 -0.05 0.26 -0.51 4.01 3.43 1xvwA1 PRO 73 HA -0.39 0.15 0.60 -0.51 4.44 4.29 1xvwA1 PRO 73 HB2 -0.57 0.04 0.11 -0.04 2.28 1.83 1xvwA1 PRO 73 HB3 -1.80 0.08 0.12 -0.04 2.02 0.38 1xvwA1 PRO 73 HG2 -0.26 -0.17 0.06 -0.04 2.03 1.62 1xvwA1 PRO 73 HG3 -0.34 0.10 0.09 -0.04 2.03 1.84 1xvwA1 PRO 73 HD2 -0.15 0.03 0.24 -0.04 3.68 3.76 1xvwA1 PRO 73 HD3 -0.04 0.25 0.22 -0.04 3.65 4.04 1xvwA1 PRO 74 HA 0.02 0.03 0.33 -0.51 4.44 4.30 1xvwA1 PRO 74 HB2 -0.03 0.04 0.06 -0.04 2.28 2.31 1xvwA1 PRO 74 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1xvwA1 PRO 74 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 1xvwA1 PRO 74 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 1xvwA1 PRO 74 HD2 -0.21 0.11 0.22 -0.04 3.68 3.76 1xvwA1 PRO 74 HD3 -0.16 0.10 0.25 -0.04 3.65 3.81 1xvwA1 PRO 75 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1xvwA1 PRO 75 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1xvwA1 PRO 75 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 1xvwA1 PRO 75 HG2 -0.09 0.06 0.04 -0.04 2.03 2.00 1xvwA1 PRO 75 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 1xvwA1 PRO 75 HD2 -0.19 0.03 -0.13 -0.04 3.68 3.35 1xvwA1 PRO 75 HD3 -0.12 0.14 0.11 -0.04 3.65 3.74 1xvwA1 THR 76 H -0.09 0.24 -0.29 -0.55 8.28 7.58 1xvwA1 THR 76 HA 0.15 0.07 0.46 -0.75 4.39 4.31 1xvwA1 THR 76 HB -0.20 0.16 0.11 -0.04 4.32 4.35 1xvwA1 THR 76 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 1xvwA1 HIS 77 H -0.09 0.46 -0.11 -0.55 8.41 8.12 1xvwA1 HIS 77 HA 0.21 -0.02 0.39 -0.75 4.63 4.46 1xvwA1 HIS 77 HB2 0.08 0.10 -0.01 -0.04 3.26 3.40 1xvwA1 HIS 77 HB3 0.16 -0.04 -0.02 -0.04 3.20 3.25 1xvwA1 HIS 77 HD2 0.24 -0.07 -0.14 -0.04 6.97 6.95 1xvwA1 HIS 77 HE1 -0.01 0.21 -0.21 -0.04 7.75 7.70 1xvwA1 LYS 78 H 0.12 0.65 -0.18 -0.55 8.42 8.46 1xvwA1 LYS 78 HA 0.08 -0.00 0.46 -0.75 4.32 4.10 1xvwA1 LYS 78 HB2 0.06 0.24 0.18 -0.04 1.87 2.31 1xvwA1 LYS 78 HB3 0.06 0.03 0.18 -0.04 1.79 2.02 1xvwA1 LYS 78 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.44 1xvwA1 LYS 78 HG3 0.04 -0.04 -0.21 -0.04 1.46 1.22 1xvwA1 LYS 78 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1xvwA1 LYS 78 HD3 0.03 0.06 -0.12 -0.04 1.68 1.60 1xvwA1 LYS 78 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1xvwA1 LYS 78 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xvwA1 ILE 79 H 0.15 0.48 -0.07 -0.55 8.25 8.26 1xvwA1 ILE 79 HA 0.11 0.04 0.46 -0.75 4.18 4.04 1xvwA1 ILE 79 HB 0.34 0.09 0.20 -0.04 1.89 2.48 1xvwA1 ILE 79 HG12 0.10 0.10 0.15 -0.04 1.49 1.80 1xvwA1 ILE 79 HG13 0.11 -0.03 0.06 -0.04 1.21 1.31 1xvwA1 ILE 79 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.02 1xvwA1 ILE 79 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 1xvwA1 TRP 80 H 0.30 0.50 -0.11 -0.55 7.97 8.12 1xvwA1 TRP 80 HA 0.07 0.03 0.41 -0.75 4.62 4.38 1xvwA1 TRP 80 HB2 -0.85 0.05 0.11 -0.04 3.23 2.49 1xvwA1 TRP 80 HB3 -0.17 0.06 0.10 -0.04 3.23 3.18 1xvwA1 TRP 80 HD1 0.07 0.06 0.07 -0.04 7.22 7.38 1xvwA1 TRP 80 HE1 0.03 0.08 0.02 -0.04 10.20 10.30 1xvwA1 TRP 80 HE3 -0.00 0.06 -0.05 -0.04 7.59 7.55 1xvwA1 TRP 80 HZ2 0.06 0.09 0.03 -0.04 7.44 7.57 1xvwA1 TRP 80 HZ3 -0.87 0.02 -0.12 -0.04 7.13 6.12 1xvwA1 TRP 80 HH2 -0.31 0.05 -0.07 -0.04 7.19 6.81 1xvwA1 ALA 81 H 0.11 0.62 -0.17 -0.55 8.40 8.42 1xvwA1 ALA 81 HA -0.40 -0.07 0.42 -0.75 4.34 3.55 1xvwA1 ALA 81 HB3 -0.04 0.07 0.13 -0.04 1.41 1.53 1xvwA1 THR 82 H -0.03 0.52 -0.14 -0.55 8.28 8.08 1xvwA1 THR 82 HA -0.09 0.04 0.44 -0.75 4.39 4.03 1xvwA1 THR 82 HB 0.01 0.08 0.20 -0.04 4.32 4.56 1xvwA1 THR 82 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1xvwA1 GLN 83 H -0.03 0.53 -0.03 -0.55 8.47 8.39 1xvwA1 GLN 83 HA -0.05 0.03 0.48 -0.75 4.36 4.06 1xvwA1 GLN 83 HB2 0.08 0.05 0.14 -0.04 2.15 2.38 1xvwA1 GLN 83 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 1xvwA1 GLN 83 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 1xvwA1 GLN 83 HG3 0.07 0.10 0.10 -0.04 2.39 2.62 1xvwA1 GLN 83 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 1xvwA1 GLN 83 HE22 0.05 -0.01 0.00 -0.04 7.69 7.70 1xvwA1 SER 84 H -0.48 0.48 -0.23 -0.55 8.46 7.69 1xvwA1 SER 84 HA -0.44 0.10 0.62 -0.75 4.49 4.02 1xvwA1 SER 84 HB2 -2.26 -0.01 0.06 -0.04 3.95 1.71 1xvwA1 SER 84 HB3 -1.93 -0.07 0.03 -0.04 3.93 1.92 1xvwA1 GLY 85 H -0.34 0.37 -0.25 -0.55 8.43 7.66 1xvwA1 GLY 85 HA2 -0.14 0.02 0.28 -0.51 4.01 3.66 1xvwA1 GLY 85 HA3 -0.14 0.05 0.53 -0.51 4.01 3.94 1xvwA1 PHE 86 H -0.40 0.47 0.08 -0.55 8.34 7.95 1xvwA1 PHE 86 HA -0.36 0.09 0.71 -0.75 4.62 4.31 1xvwA1 PHE 86 HB2 -0.61 -0.06 0.13 -0.04 3.15 2.57 1xvwA1 PHE 86 HB3 -1.51 -0.04 -0.04 -0.04 3.06 1.43 1xvwA1 PHE 86 HD2 -0.48 0.03 -0.20 -0.04 7.28 6.59 1xvwA1 PHE 86 HE2 -1.40 -0.02 -0.20 -0.04 7.38 5.72 1xvwA1 PHE 86 HZ -0.62 -0.02 -0.13 -0.04 7.32 6.51 1xvwA1 THR 87 H -0.12 0.10 0.18 -0.55 8.28 7.90 1xvwA1 THR 87 HA -0.10 0.20 0.84 -0.75 4.39 4.58 1xvwA1 THR 87 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1xvwA1 THR 87 HG23 -0.02 0.03 -0.18 -0.04 1.22 1.01 1xvwA1 PHE 88 H -0.57 -0.06 0.03 -0.55 8.34 7.19 1xvwA1 PHE 88 HA -0.01 0.16 0.61 -0.75 4.62 4.62 1xvwA1 PHE 88 HB2 -0.08 0.21 0.07 -0.04 3.15 3.30 1xvwA1 PHE 88 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.02 1xvwA1 PHE 88 HD2 -0.13 0.10 -0.19 -0.04 7.28 7.02 1xvwA1 PHE 88 HE2 -0.42 0.01 -0.08 -0.04 7.38 6.86 1xvwA1 PHE 88 HZ -1.51 -0.01 -0.07 -0.04 7.32 5.69 1xvwA1 PRO 89 HA 0.03 -0.01 0.51 -0.51 4.44 4.46 1xvwA1 PRO 89 HB2 0.09 -0.03 0.04 -0.04 2.28 2.34 1xvwA1 PRO 89 HB3 0.08 -0.03 0.01 -0.04 2.02 2.05 1xvwA1 PRO 89 HG2 0.12 0.05 0.06 -0.04 2.03 2.22 1xvwA1 PRO 89 HG3 0.09 0.05 0.05 -0.04 2.03 2.18 1xvwA1 PRO 89 HD2 0.14 0.40 0.35 -0.04 3.68 4.52 1xvwA1 PRO 89 HD3 0.14 0.12 0.28 -0.04 3.65 4.15 1xvwA1 LEU 90 H 0.01 0.07 0.22 -0.55 8.37 8.13 1xvwA1 LEU 90 HA 0.04 0.23 0.88 -0.75 4.35 4.75 1xvwA1 LEU 90 HB2 -0.01 -0.08 0.14 -0.04 1.64 1.65 1xvwA1 LEU 90 HB3 -0.33 -0.00 -0.07 -0.04 1.64 1.20 1xvwA1 LEU 90 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 1xvwA1 LEU 90 HD13 -0.36 0.01 -0.21 -0.04 0.93 0.33 1xvwA1 LEU 90 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1xvwA1 LEU 91 H -0.02 0.89 0.32 -0.55 8.37 9.01 1xvwA1 LEU 91 HA 0.08 0.27 0.87 -0.75 4.35 4.82 1xvwA1 LEU 91 HB2 -0.14 -0.06 -0.07 -0.04 1.64 1.33 1xvwA1 LEU 91 HB3 -0.02 -0.03 -0.19 -0.04 1.64 1.37 1xvwA1 LEU 91 HG 0.00 0.05 -0.27 -0.04 1.64 1.39 1xvwA1 LEU 91 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 1xvwA1 LEU 91 HD23 0.09 0.01 -0.38 -0.04 0.89 0.57 1xvwA1 SER 92 H 0.10 0.56 0.23 -0.55 8.46 8.81 1xvwA1 SER 92 HA 0.17 0.33 0.78 -0.75 4.49 5.02 1xvwA1 SER 92 HB2 0.08 -0.11 0.30 -0.04 3.95 4.19 1xvwA1 SER 92 HB3 0.09 -0.05 0.07 -0.04 3.93 4.00 1xvwA1 ASP 93 H 0.04 0.84 0.23 -0.55 8.40 8.96 1xvwA1 ASP 93 HA 0.01 0.09 0.60 -0.75 4.63 4.57 1xvwA1 ASP 93 HB2 -0.06 0.05 -0.06 -0.04 2.71 2.61 1xvwA1 ASP 93 HB3 -0.01 0.03 -0.06 -0.04 2.70 2.62 1xvwA1 PHE 94 H 0.21 0.33 -0.63 -0.55 8.34 7.69 1xvwA1 PHE 94 HA -0.07 0.22 0.64 -0.75 4.62 4.65 1xvwA1 PHE 94 HB2 -0.02 0.08 -0.27 -0.04 3.15 2.90 1xvwA1 PHE 94 HB3 0.06 -0.02 0.02 -0.04 3.06 3.08 1xvwA1 PHE 94 HD2 0.04 0.17 -0.01 -0.04 7.28 7.44 1xvwA1 PHE 94 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1xvwA1 PHE 94 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 1xvwA1 TRP 95 H 0.26 0.20 -0.07 -0.55 7.97 7.81 1xvwA1 TRP 95 HA -0.16 -0.07 0.43 -0.75 4.62 4.07 1xvwA1 TRP 95 HB2 -0.45 0.08 -0.27 -0.04 3.23 2.55 1xvwA1 TRP 95 HB3 0.08 -0.01 0.06 -0.04 3.23 3.33 1xvwA1 TRP 95 HD1 0.03 -0.00 -0.05 -0.04 7.22 7.16 1xvwA1 TRP 95 HE1 0.00 0.00 -0.02 -0.04 10.20 10.14 1xvwA1 TRP 95 HE3 -0.22 0.14 0.18 -0.04 7.59 7.64 1xvwA1 TRP 95 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.40 1xvwA1 TRP 95 HZ3 -0.07 0.02 0.08 -0.04 7.13 7.11 1xvwA1 TRP 95 HH2 -0.04 0.01 0.03 -0.04 7.19 7.15 1xvwA1 PRO 96 HA -0.98 0.06 0.35 -0.51 4.44 3.37 1xvwA1 PRO 96 HB2 -0.32 0.05 -0.08 -0.04 2.28 1.89 1xvwA1 PRO 96 HB3 -0.56 0.07 0.09 -0.04 2.02 1.58 1xvwA1 PRO 96 HG2 -0.17 -0.11 0.03 -0.04 2.03 1.74 1xvwA1 PRO 96 HG3 -0.21 0.08 0.07 -0.04 2.03 1.93 1xvwA1 PRO 96 HD2 -0.12 0.13 0.26 -0.04 3.68 3.91 1xvwA1 PRO 96 HD3 -0.30 0.12 0.30 -0.04 3.65 3.72 1xvwA1 HIS 97 H -0.10 0.14 0.10 -0.55 8.41 8.00 1xvwA1 HIS 97 HA -0.04 0.21 0.34 -0.75 4.63 4.39 1xvwA1 HIS 97 HB2 0.14 0.04 0.22 -0.04 3.26 3.62 1xvwA1 HIS 97 HB3 0.01 -0.06 0.20 -0.04 3.20 3.31 1xvwA1 HIS 97 HD2 0.11 -0.10 -0.52 -0.04 6.97 6.42 1xvwA1 HIS 97 HE1 0.09 -0.02 0.09 -0.04 7.75 7.86 1xvwA1 GLY 98 H -0.12 0.66 0.28 -0.55 8.43 8.71 1xvwA1 GLY 98 HA2 -0.15 -0.04 0.32 -0.51 4.01 3.63 1xvwA1 GLY 98 HA3 -0.74 0.11 0.33 -0.51 4.01 3.19 1xvwA1 ALA 99 H -0.16 0.39 -0.42 -0.55 8.40 7.66 1xvwA1 ALA 99 HA -0.19 0.10 0.24 -0.75 4.34 3.73 1xvwA1 ALA 99 HB3 -0.11 0.02 -0.06 -0.04 1.41 1.21 1xvwA1 VAL 100 H -0.04 0.11 -0.14 -0.55 8.24 7.62 1xvwA1 VAL 100 HA 0.12 0.17 0.46 -0.75 4.13 4.12 1xvwA1 VAL 100 HB -0.02 -0.06 -0.04 -0.04 2.12 1.96 1xvwA1 VAL 100 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.72 1xvwA1 VAL 100 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1xvwA1 SER 101 H 0.01 0.03 -0.33 -0.55 8.46 7.62 1xvwA1 SER 101 HA -0.29 0.09 0.23 -0.75 4.49 3.76 1xvwA1 SER 101 HB2 0.03 0.09 -0.02 -0.04 3.95 4.01 1xvwA1 SER 101 HB3 0.11 0.05 -0.20 -0.04 3.93 3.85 1xvwA1 GLN 102 H -0.18 0.62 -0.28 -0.55 8.47 8.09 1xvwA1 GLN 102 HA 0.02 0.06 0.47 -0.75 4.36 4.16 1xvwA1 GLN 102 HB2 -0.16 0.20 0.15 -0.04 2.15 2.30 1xvwA1 GLN 102 HB3 -0.07 -0.18 0.02 -0.04 2.02 1.76 1xvwA1 GLN 102 HG2 -0.03 -0.12 0.01 -0.04 2.40 2.23 1xvwA1 GLN 102 HG3 -0.75 0.16 -0.01 -0.04 2.39 1.75 1xvwA1 GLN 102 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.85 1xvwA1 GLN 102 HE22 0.03 -0.08 -0.05 -0.04 7.69 7.55 1xvwA1 ALA 103 H 0.00 0.45 -0.16 -0.55 8.40 8.15 1xvwA1 ALA 103 HA -0.04 0.08 0.42 -0.75 4.34 4.05 1xvwA1 ALA 103 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1xvwA1 TYR 104 H 0.16 0.38 -0.35 -0.55 8.29 7.92 1xvwA1 TYR 104 HA -0.17 0.14 0.63 -0.75 4.56 4.41 1xvwA1 TYR 104 HB2 -0.36 0.03 0.02 -0.04 3.06 2.70 1xvwA1 TYR 104 HB3 -0.34 -0.05 0.02 -0.04 2.98 2.58 1xvwA1 TYR 104 HD2 -0.75 0.10 -0.04 -0.04 7.15 6.42 1xvwA1 TYR 104 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.70 1xvwA1 GLY 105 H 0.01 0.31 -0.56 -0.55 8.43 7.64 1xvwA1 GLY 105 HA2 0.02 -0.05 -0.22 -0.51 4.01 3.26 1xvwA1 GLY 105 HA3 0.05 0.27 -0.15 -0.51 4.01 3.67 1xvwA1 VAL 106 H -0.04 0.46 -0.17 -0.55 8.24 7.94 1xvwA1 VAL 106 HA -0.02 0.23 0.86 -0.75 4.13 4.44 1xvwA1 VAL 106 HB -0.11 -0.10 0.13 -0.04 2.12 2.00 1xvwA1 VAL 106 HG13 0.09 0.05 -0.23 -0.04 0.97 0.84 1xvwA1 VAL 106 HG23 -0.76 -0.02 -0.06 -0.04 0.95 0.07 1xvwA1 PHE 107 H 0.10 0.82 -0.11 -0.55 8.34 8.60 1xvwA1 PHE 107 HA -0.04 0.10 0.83 -0.75 4.62 4.75 1xvwA1 PHE 107 HB2 -0.04 -0.11 -0.45 -0.04 3.15 2.51 1xvwA1 PHE 107 HB3 -0.04 -0.02 -0.09 -0.04 3.06 2.88 1xvwA1 PHE 107 HD2 0.00 -0.08 -0.29 -0.04 7.28 6.88 1xvwA1 PHE 107 HE2 0.07 0.04 -0.28 -0.04 7.38 7.17 1xvwA1 PHE 107 HZ 0.09 0.07 -0.18 -0.04 7.32 7.26 1xvwA1 ASN 108 H -0.56 0.80 0.18 -0.55 8.53 8.40 1xvwA1 ASN 108 HA -0.20 0.11 0.67 -0.75 4.76 4.59 1xvwA1 ASN 108 HB2 -0.16 0.08 -0.00 -0.04 2.88 2.76 1xvwA1 ASN 108 HB3 -0.30 0.04 0.22 -0.04 2.79 2.71 1xvwA1 ASN 108 HD21 -0.07 0.03 -0.00 -0.04 7.03 6.94 1xvwA1 ASN 108 HD22 -0.08 0.08 -0.02 -0.04 7.74 7.68 1xvwA1 GLU 109 H -0.16 0.28 0.05 -0.55 8.60 8.22 1xvwA1 GLU 109 HA -0.13 0.11 0.32 -0.75 4.29 3.83 1xvwA1 GLU 109 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.07 1xvwA1 GLU 109 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1xvwA1 GLU 109 HG2 0.13 -0.00 -0.05 -0.04 2.34 2.38 1xvwA1 GLU 109 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 1xvwA1 GLN 110 H -0.12 0.01 -0.23 -0.55 8.47 7.58 1xvwA1 GLN 110 HA -0.05 0.18 0.59 -0.75 4.36 4.33 1xvwA1 GLN 110 HB2 -0.07 -0.05 0.03 -0.04 2.15 2.02 1xvwA1 GLN 110 HB3 -0.04 0.06 0.00 -0.04 2.02 2.00 1xvwA1 GLN 110 HG2 -0.03 0.05 -0.03 -0.04 2.40 2.35 1xvwA1 GLN 110 HG3 -0.05 -0.08 0.02 -0.04 2.39 2.23 1xvwA1 GLN 110 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1xvwA1 GLN 110 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1xvwA1 ALA 111 H -0.16 -0.02 -0.15 -0.55 8.40 7.53 1xvwA1 ALA 111 HA -0.05 0.22 0.73 -0.75 4.34 4.48 1xvwA1 ALA 111 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1xvwA1 GLY 112 H -0.30 0.34 -0.11 -0.55 8.43 7.83 1xvwA1 GLY 112 HA2 -0.08 0.01 0.23 -0.51 4.01 3.65 1xvwA1 GLY 112 HA3 0.03 0.08 0.40 -0.51 4.01 4.01 1xvwA1 ILE 113 H -0.37 0.16 -0.01 -0.55 8.25 7.48 1xvwA1 ILE 113 HA 0.15 0.18 0.94 -0.75 4.18 4.70 1xvwA1 ILE 113 HB 0.02 0.03 0.13 -0.04 1.89 2.03 1xvwA1 ILE 113 HG12 -0.09 -0.11 -0.18 -0.04 1.49 1.07 1xvwA1 ILE 113 HG13 -0.07 0.01 -0.24 -0.04 1.21 0.87 1xvwA1 ILE 113 HG23 0.05 0.04 -0.23 -0.04 0.93 0.75 1xvwA1 ILE 113 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1xvwA1 ALA 114 H 0.10 0.15 0.22 -0.55 8.40 8.32 1xvwA1 ALA 114 HA 0.14 0.07 0.70 -0.75 4.34 4.49 1xvwA1 ALA 114 HB3 0.17 0.03 0.07 -0.04 1.41 1.63 1xvwA1 ASN 115 H 0.00 0.78 0.29 -0.55 8.53 9.06 1xvwA1 ASN 115 HA 0.02 0.05 0.53 -0.75 4.76 4.60 1xvwA1 ASN 115 HB2 -0.01 0.05 -0.03 -0.04 2.88 2.85 1xvwA1 ASN 115 HB3 0.00 0.02 -0.01 -0.04 2.79 2.76 1xvwA1 ASN 115 HD21 -0.06 -0.05 -0.25 -0.04 7.03 6.62 1xvwA1 ASN 115 HD22 -0.04 0.07 -0.23 -0.04 7.74 7.50 1xvwA1 ARG 116 H 0.06 0.16 0.02 -0.55 8.46 8.15 1xvwA1 ARG 116 HA 0.15 0.29 0.52 -0.75 4.34 4.55 1xvwA1 ARG 116 HB2 0.09 0.08 0.18 -0.04 1.90 2.20 1xvwA1 ARG 116 HB3 0.14 -0.03 0.12 -0.04 1.80 1.98 1xvwA1 ARG 116 HG2 0.17 0.06 0.01 -0.04 1.67 1.87 1xvwA1 ARG 116 HG3 0.11 -0.04 -0.01 -0.04 1.67 1.69 1xvwA1 ARG 116 HD2 0.12 -0.03 0.02 -0.04 3.22 3.29 1xvwA1 ARG 116 HD3 0.12 -0.10 0.02 -0.04 3.22 3.22 1xvwA1 GLY 117 H 0.12 0.39 0.04 -0.55 8.43 8.44 1xvwA1 GLY 117 HA2 -0.07 0.21 1.04 -0.51 4.01 4.68 1xvwA1 GLY 117 HA3 -0.08 0.01 0.34 -0.51 4.01 3.76 1xvwA1 THR 118 H -0.34 0.57 0.37 -0.55 8.28 8.33 1xvwA1 THR 118 HA -0.12 0.36 1.08 -0.75 4.39 4.96 1xvwA1 THR 118 HB 0.10 -0.09 -0.04 -0.04 4.32 4.24 1xvwA1 THR 118 HG23 -0.94 0.01 -0.07 -0.04 1.22 0.17 1xvwA1 PHE 119 H 0.05 0.54 0.40 -0.55 8.34 8.77 1xvwA1 PHE 119 HA 0.20 0.34 0.92 -0.75 4.62 5.32 1xvwA1 PHE 119 HB2 0.14 -0.08 0.02 -0.04 3.15 3.19 1xvwA1 PHE 119 HB3 0.18 0.04 0.05 -0.04 3.06 3.29 1xvwA1 PHE 119 HD2 0.20 0.02 -0.05 -0.04 7.28 7.41 1xvwA1 PHE 119 HE2 -0.01 0.09 -0.08 -0.04 7.38 7.34 1xvwA1 PHE 119 HZ 0.05 0.11 -0.03 -0.04 7.32 7.41 1xvwA1 VAL 120 H 0.35 0.35 0.33 -0.55 8.24 8.73 1xvwA1 VAL 120 HA 0.06 0.32 0.98 -0.75 4.13 4.74 1xvwA1 VAL 120 HB 0.17 -0.12 0.10 -0.04 2.12 2.23 1xvwA1 VAL 120 HG13 0.03 0.02 -0.23 -0.04 0.97 0.75 1xvwA1 VAL 120 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1xvwA1 VAL 121 H 0.06 0.79 0.33 -0.55 8.24 8.87 1xvwA1 VAL 121 HA 0.10 0.21 0.85 -0.75 4.13 4.54 1xvwA1 VAL 121 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 1xvwA1 VAL 121 HG13 0.05 0.05 -0.25 -0.04 0.97 0.78 1xvwA1 VAL 121 HG23 0.15 0.00 -0.20 -0.04 0.95 0.87 1xvwA1 ASP 122 H 0.05 0.54 0.26 -0.55 8.40 8.70 1xvwA1 ASP 122 HA 0.03 0.21 0.69 -0.75 4.63 4.81 1xvwA1 ASP 122 HB2 0.03 0.01 0.22 -0.04 2.71 2.92 1xvwA1 ASP 122 HB3 0.04 0.09 0.10 -0.04 2.70 2.90 1xvwA1 ARG 123 H 0.03 0.24 0.12 -0.55 8.46 8.30 1xvwA1 ARG 123 HA 0.04 0.27 0.41 -0.75 4.34 4.30 1xvwA1 ARG 123 HB2 0.02 0.01 0.04 -0.04 1.90 1.93 1xvwA1 ARG 123 HB3 0.03 -0.07 0.04 -0.04 1.80 1.75 1xvwA1 ARG 123 HG2 0.04 0.02 -0.39 -0.04 1.67 1.29 1xvwA1 ARG 123 HG3 0.03 -0.03 -0.17 -0.04 1.67 1.46 1xvwA1 ARG 123 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1xvwA1 ARG 123 HD3 0.02 0.05 -0.20 -0.04 3.22 3.05 1xvwA1 SER 124 H 0.02 -0.00 -0.41 -0.55 8.46 7.52 1xvwA1 SER 124 HA 0.01 0.22 0.78 -0.75 4.49 4.75 1xvwA1 SER 124 HB2 0.02 -0.05 0.00 -0.04 3.95 3.87 1xvwA1 SER 124 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1xvwA1 GLY 125 H 0.03 0.52 -0.28 -0.55 8.43 8.15 1xvwA1 GLY 125 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 1xvwA1 GLY 125 HA3 0.01 0.12 0.52 -0.51 4.01 4.14 1xvwA1 ILE 126 H 0.03 -0.07 -0.17 -0.55 8.25 7.49 1xvwA1 ILE 126 HA 0.01 0.24 0.82 -0.75 4.18 4.51 1xvwA1 ILE 126 HB 0.03 -0.13 -0.01 -0.04 1.89 1.74 1xvwA1 ILE 126 HG12 0.01 -0.08 -0.31 -0.04 1.49 1.08 1xvwA1 ILE 126 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1xvwA1 ILE 126 HG23 0.03 0.08 -0.22 -0.04 0.93 0.78 1xvwA1 ILE 126 HD13 0.00 0.05 -0.18 -0.04 0.88 0.71 1xvwA1 ILE 127 H 0.03 0.81 0.22 -0.55 8.25 8.76 1xvwA1 ILE 127 HA 0.13 0.12 0.67 -0.75 4.18 4.34 1xvwA1 ILE 127 HB 0.05 0.05 0.11 -0.04 1.89 2.06 1xvwA1 ILE 127 HG12 0.08 -0.04 -0.08 -0.04 1.49 1.42 1xvwA1 ILE 127 HG13 -0.00 -0.02 -0.11 -0.04 1.21 1.03 1xvwA1 ILE 127 HG23 0.26 -0.01 -0.29 -0.04 0.93 0.85 1xvwA1 ILE 127 HD13 -0.20 0.01 -0.19 -0.04 0.88 0.46 1xvwA1 ARG 128 H 0.16 0.69 0.48 -0.55 8.46 9.24 1xvwA1 ARG 128 HA 0.10 0.14 0.93 -0.75 4.34 4.76 1xvwA1 ARG 128 HB2 0.12 0.03 0.02 -0.04 1.90 2.03 1xvwA1 ARG 128 HB3 0.10 0.01 0.06 -0.04 1.80 1.93 1xvwA1 ARG 128 HG2 0.07 0.12 -0.18 -0.04 1.67 1.64 1xvwA1 ARG 128 HG3 0.06 -0.03 -0.03 -0.04 1.67 1.63 1xvwA1 ARG 128 HD2 0.06 0.08 -0.12 -0.04 3.22 3.20 1xvwA1 ARG 128 HD3 0.05 -0.06 -0.11 -0.04 3.22 3.06 1xvwA1 PHE 129 H 0.27 0.23 0.31 -0.55 8.34 8.60 1xvwA1 PHE 129 HA 0.07 0.15 0.75 -0.75 4.62 4.83 1xvwA1 PHE 129 HB2 0.06 0.10 -0.09 -0.04 3.15 3.19 1xvwA1 PHE 129 HB3 0.06 -0.11 0.06 -0.04 3.06 3.03 1xvwA1 PHE 129 HD2 0.03 -0.02 -0.23 -0.04 7.28 7.01 1xvwA1 PHE 129 HE2 0.07 -0.03 -0.17 -0.04 7.38 7.22 1xvwA1 PHE 129 HZ 0.21 -0.07 -0.15 -0.04 7.32 7.27 1xvwA1 ALA 130 H -0.66 0.28 0.19 -0.55 8.40 7.66 1xvwA1 ALA 130 HA -0.35 0.33 0.91 -0.75 4.34 4.48 1xvwA1 ALA 130 HB3 0.05 0.01 -0.05 -0.04 1.41 1.37 1xvwA1 GLU 131 H -0.53 0.53 0.38 -0.55 8.60 8.43 1xvwA1 GLU 131 HA -0.20 0.11 0.57 -0.75 4.29 4.02 1xvwA1 GLU 131 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.08 1xvwA1 GLU 131 HB3 -0.36 0.04 -0.29 -0.04 1.99 1.34 1xvwA1 GLU 131 HG2 0.07 0.01 0.01 -0.04 2.34 2.38 1xvwA1 GLU 131 HG3 0.05 0.02 -0.32 -0.04 2.34 2.05 1xvwA1 MET 132 H -0.06 0.17 -0.04 -0.55 8.47 8.00 1xvwA1 MET 132 HA -0.03 0.28 0.62 -0.75 4.52 4.64 1xvwA1 MET 132 HB2 -0.07 0.06 -0.06 -0.04 2.15 2.04 1xvwA1 MET 132 HB3 -0.03 -0.02 0.09 -0.04 2.03 2.02 1xvwA1 MET 132 HG2 -0.01 0.00 -0.13 -0.04 2.63 2.45 1xvwA1 MET 132 HG3 -0.01 -0.03 -0.30 -0.04 2.56 2.19 1xvwA1 MET 132 HE3 -0.01 0.05 0.06 -0.04 2.10 2.16 1xvwA1 LYS 133 H 0.04 0.17 0.10 -0.55 8.42 8.18 1xvwA1 LYS 133 HA 0.02 -0.02 0.47 -0.75 4.32 4.03 1xvwA1 LYS 133 HB2 0.06 -0.00 0.07 -0.04 1.87 1.96 1xvwA1 LYS 133 HB3 0.04 0.18 -0.02 -0.04 1.79 1.95 1xvwA1 LYS 133 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1xvwA1 LYS 133 HG3 0.07 -0.09 -0.00 -0.04 1.46 1.40 1xvwA1 LYS 133 HD2 0.05 -0.08 -0.71 -0.04 1.69 0.91 1xvwA1 LYS 133 HD3 0.03 -0.01 -0.27 -0.04 1.68 1.39 1xvwA1 LYS 133 HE2 0.01 0.14 0.02 -0.04 2.99 3.11 1xvwA1 LYS 133 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xvwA1 GLN 134 H 0.01 0.04 0.20 -0.55 8.47 8.18 1xvwA1 GLN 134 HA 0.01 0.14 0.60 -0.75 4.36 4.36 1xvwA1 GLN 134 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 1xvwA1 GLN 134 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1xvwA1 GLN 134 HG2 0.01 0.15 -0.12 -0.04 2.40 2.40 1xvwA1 GLN 134 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 1xvwA1 GLN 134 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1xvwA1 GLN 134 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 1xvwA1 PRO 135 HA 0.02 -0.04 0.40 -0.51 4.44 4.31 1xvwA1 PRO 135 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1xvwA1 PRO 135 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1xvwA1 PRO 135 HG2 0.00 0.04 0.10 -0.04 2.03 2.14 1xvwA1 PRO 135 HG3 0.01 0.03 0.13 -0.04 2.03 2.16 1xvwA1 PRO 135 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1xvwA1 PRO 135 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 1xvwA1 GLY 136 H 0.03 0.07 0.11 -0.55 8.43 8.09 1xvwA1 GLY 136 HA2 0.02 -0.04 0.40 -0.51 4.01 3.88 1xvwA1 GLY 136 HA3 0.02 0.15 0.60 -0.51 4.01 4.27 1xvwA1 GLU 137 H 0.02 0.62 -0.39 -0.55 8.60 8.30 1xvwA1 GLU 137 HA 0.01 0.07 0.82 -0.75 4.29 4.44 1xvwA1 GLU 137 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 1xvwA1 GLU 137 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.89 1xvwA1 GLU 137 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1xvwA1 GLU 137 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1xvwA1 VAL 138 H 0.01 0.14 0.19 -0.55 8.24 8.03 1xvwA1 VAL 138 HA 0.04 0.06 0.56 -0.75 4.13 4.03 1xvwA1 VAL 138 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1xvwA1 VAL 138 HG13 -0.01 0.05 0.05 -0.04 0.97 1.02 1xvwA1 VAL 138 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1xvwA1 ARG 139 H 0.04 0.08 0.14 -0.55 8.46 8.17 1xvwA1 ARG 139 HA 0.02 0.11 0.52 -0.75 4.34 4.24 1xvwA1 ARG 139 HB2 0.18 -0.01 0.02 -0.04 1.90 2.05 1xvwA1 ARG 139 HB3 0.22 -0.01 -0.08 -0.04 1.80 1.89 1xvwA1 ARG 139 HG2 0.23 -0.03 -0.02 -0.04 1.67 1.80 1xvwA1 ARG 139 HG3 0.15 0.03 -0.01 -0.04 1.67 1.81 1xvwA1 ARG 139 HD2 0.59 -0.03 -0.16 -0.04 3.22 3.58 1xvwA1 ARG 139 HD3 0.22 0.16 -0.18 -0.04 3.22 3.37 1xvwA1 ASP 140 H -0.18 0.17 0.08 -0.55 8.40 7.93 1xvwA1 ASP 140 HA -0.32 0.18 0.79 -0.75 4.63 4.53 1xvwA1 ASP 140 HB2 -0.12 0.14 0.03 -0.04 2.71 2.72 1xvwA1 ASP 140 HB3 -0.14 0.00 0.20 -0.04 2.70 2.71 1xvwA1 GLN 141 H -0.61 0.31 0.08 -0.55 8.47 7.70 1xvwA1 GLN 141 HA -1.54 0.07 0.33 -0.75 4.36 2.46 1xvwA1 GLN 141 HB2 -0.66 0.06 -0.03 -0.04 2.15 1.48 1xvwA1 GLN 141 HB3 -0.39 0.00 0.07 -0.04 2.02 1.66 1xvwA1 GLN 141 HG2 0.16 -0.04 -0.10 -0.04 2.40 2.39 1xvwA1 GLN 141 HG3 -0.06 0.16 -0.25 -0.04 2.39 2.20 1xvwA1 GLN 141 HE21 -0.46 0.02 -0.15 -0.04 6.97 6.34 1xvwA1 GLN 141 HE22 0.10 -0.01 -0.17 -0.04 7.69 7.57 1xvwA1 ARG 142 H -0.30 0.10 -0.26 -0.55 8.46 7.45 1xvwA1 ARG 142 HA -0.15 0.13 0.36 -0.75 4.34 3.92 1xvwA1 ARG 142 HB2 -0.13 -0.03 -0.00 -0.04 1.90 1.69 1xvwA1 ARG 142 HB3 -0.10 0.06 -0.02 -0.04 1.80 1.70 1xvwA1 ARG 142 HG2 -0.16 0.06 -0.00 -0.04 1.67 1.53 1xvwA1 ARG 142 HG3 -0.19 -0.06 0.01 -0.04 1.67 1.39 1xvwA1 ARG 142 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 1xvwA1 ARG 142 HD3 -0.08 0.04 -0.01 -0.04 3.22 3.12 1xvwA1 LEU 143 H -0.23 0.22 -0.34 -0.55 8.37 7.48 1xvwA1 LEU 143 HA -0.04 0.08 0.42 -0.75 4.35 4.06 1xvwA1 LEU 143 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1xvwA1 LEU 143 HB3 -0.04 0.13 0.08 -0.04 1.64 1.78 1xvwA1 LEU 143 HG 0.18 0.00 -0.08 -0.04 1.64 1.70 1xvwA1 LEU 143 HD13 0.09 0.00 0.02 -0.04 0.93 1.00 1xvwA1 LEU 143 HD23 0.27 -0.00 -0.01 -0.04 0.89 1.11 1xvwA1 TRP 144 H -0.13 0.25 -0.25 -0.55 7.97 7.29 1xvwA1 TRP 144 HA -0.42 0.03 0.35 -0.75 4.62 3.83 1xvwA1 TRP 144 HB2 0.17 0.15 0.08 -0.04 3.23 3.59 1xvwA1 TRP 144 HB3 0.04 0.01 -0.07 -0.04 3.23 3.16 1xvwA1 TRP 144 HD1 -0.22 -0.04 -0.20 -0.04 7.22 6.72 1xvwA1 TRP 144 HE1 0.08 -0.04 -0.15 -0.04 10.20 10.04 1xvwA1 TRP 144 HE3 -0.58 0.07 -0.09 -0.04 7.59 6.95 1xvwA1 TRP 144 HZ2 -0.04 -0.02 -0.17 -0.04 7.44 7.18 1xvwA1 TRP 144 HZ3 -0.41 0.02 -0.12 -0.04 7.13 6.58 1xvwA1 TRP 144 HH2 -0.15 -0.00 -0.18 -0.04 7.19 6.82 1xvwA1 THR 145 H 0.17 0.46 -0.12 -0.55 8.28 8.25 1xvwA1 THR 145 HA -0.15 0.08 0.36 -0.75 4.39 3.93 1xvwA1 THR 145 HB -0.32 0.03 0.03 -0.04 4.32 4.02 1xvwA1 THR 145 HG23 -0.10 -0.01 0.06 -0.04 1.22 1.13 1xvwA1 ASP 146 H -0.04 0.39 -0.35 -0.55 8.40 7.84 1xvwA1 ASP 146 HA -0.04 0.03 0.41 -0.75 4.63 4.27 1xvwA1 ASP 146 HB2 -0.04 0.11 0.12 -0.04 2.71 2.85 1xvwA1 ASP 146 HB3 -0.03 0.06 0.08 -0.04 2.70 2.78 1xvwA1 ALA 147 H -0.10 0.49 -0.15 -0.55 8.40 8.09 1xvwA1 ALA 147 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1xvwA1 ALA 147 HB3 -0.26 0.01 0.05 -0.04 1.41 1.17 1xvwA1 LEU 148 H -0.05 0.54 -0.19 -0.55 8.37 8.13 1xvwA1 LEU 148 HA -0.01 0.00 0.39 -0.75 4.35 3.98 1xvwA1 LEU 148 HB2 -0.05 0.10 0.10 -0.04 1.64 1.75 1xvwA1 LEU 148 HB3 -0.04 0.01 -0.09 -0.04 1.64 1.47 1xvwA1 LEU 148 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1xvwA1 LEU 148 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 1xvwA1 LEU 148 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1xvwA1 ALA 149 H -0.05 0.57 -0.17 -0.55 8.40 8.21 1xvwA1 ALA 149 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 1xvwA1 ALA 149 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 1xvwA1 ALA 150 H -0.01 0.38 -0.52 -0.55 8.40 7.70 1xvwA1 ALA 150 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1xvwA1 ALA 150 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 1xvwA1 LEU 151 H 0.00 0.40 -0.37 -0.55 8.37 7.86 1xvwA1 LEU 151 HA 0.02 0.09 0.58 -0.75 4.35 4.29 1xvwA1 LEU 151 HB2 0.01 0.12 0.12 -0.04 1.64 1.84 1xvwA1 LEU 151 HB3 0.02 -0.12 0.21 -0.04 1.64 1.71 1xvwA1 LEU 151 HG 0.03 0.21 0.01 -0.04 1.64 1.85 1xvwA1 LEU 151 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.78 1xvwA1 LEU 151 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1xvwA1 THR 152 H -0.00 0.24 -0.78 -0.55 8.28 7.19 1xvwA1 THR 152 HA 0.00 0.17 0.83 -0.75 4.39 4.64 1xvwA1 THR 152 HB -0.01 0.07 -0.09 -0.04 4.32 4.25 1xvwA1 THR 152 HG23 -0.02 -0.09 0.11 -0.04 1.22 1.18 1xvwA1 ALA 153 H -0.01 0.14 0.06 -0.55 8.40 8.04 1xvwA1 ALA 153 HA -0.00 0.20 0.51 -0.75 4.34 4.30 1xvwA1 ALA 153 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35