============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 11 0.900 32.986 -4.416 8.465 -99.200 -91.000 TYR 17 0.840 18.216 -3.876 1.662 -99.200 -91.000 TRP 19 1.040 17.612 -5.609 11.561 -99.200 -91.000 TRP6 19 1.020 19.046 -4.714 13.218 -99.200 -91.000 HIS 24 0.900 9.254 -4.972 13.221 -99.200 -91.000 TRP 28 1.040 4.932 2.600 13.973 -99.200 -91.000 TRP6 28 1.020 3.208 4.227 14.114 -99.200 -91.000 TRP 29 1.040 13.769 4.561 10.592 -99.200 -91.000 TRP6 29 1.020 14.426 4.840 12.858 -99.200 -91.000 TYR 42 0.840 19.852 4.960 7.987 -99.200 -91.000 TYR 55 0.840 24.874 5.251 19.774 -99.200 -91.000 TYR 66 0.840 20.128 3.104 13.319 -99.200 -91.000 TYR 70 0.840 18.540 14.111 16.880 -99.200 -91.000 TRP 79 1.040 15.350 17.503 10.418 -99.200 -91.000 TRP6 79 1.020 13.649 16.314 11.547 -99.200 -91.000 TRP 80 1.040 15.705 18.739 16.037 -99.200 -91.000 TRP6 80 1.020 13.521 18.478 16.916 -99.200 -91.000 PHE 118 1.000 21.033 13.006 30.673 -99.200 -91.000 TYR 141 0.840 11.308 7.603 22.707 -99.200 -91.000 PHE 146 1.000 13.639 10.590 26.661 -99.200 -91.000 TYR 161 0.840 11.397 18.971 22.194 -99.200 -91.000 PHE 169 1.000 20.821 9.240 34.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v0cA1 ASP 21 HA -0.00 -0.01 0.14 -0.75 4.63 4.00 1v0cA1 ASP 21 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1v0cA1 ASP 21 HB3 -0.00 -0.08 0.12 -0.04 2.70 2.69 1v0cA1 SER 22 H -0.00 0.06 0.10 -0.55 8.46 8.07 1v0cA1 SER 22 HA -0.00 0.12 0.51 -0.75 4.49 4.37 1v0cA1 SER 22 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 1v0cA1 SER 22 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1v0cA1 VAL 23 H -0.00 0.17 0.18 -0.55 8.24 8.04 1v0cA1 VAL 23 HA -0.00 0.35 0.95 -0.75 4.13 4.67 1v0cA1 VAL 23 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1v0cA1 VAL 23 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1v0cA1 VAL 23 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 1v0cA1 THR 24 H 0.01 0.50 0.33 -0.55 8.28 8.57 1v0cA1 THR 24 HA -0.01 0.22 0.93 -0.75 4.39 4.77 1v0cA1 THR 24 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1v0cA1 THR 24 HG23 0.00 0.01 -0.18 -0.04 1.22 1.02 1v0cA1 LEU 25 H -0.02 0.23 0.14 -0.55 8.37 8.18 1v0cA1 LEU 25 HA 0.02 0.29 1.06 -0.75 4.35 4.97 1v0cA1 LEU 25 HB2 -0.15 -0.00 0.03 -0.04 1.64 1.47 1v0cA1 LEU 25 HB3 -0.16 0.04 -0.10 -0.04 1.64 1.38 1v0cA1 LEU 25 HG -0.09 -0.07 -0.45 -0.04 1.64 1.00 1v0cA1 LEU 25 HD13 -0.31 0.02 -0.24 -0.04 0.93 0.37 1v0cA1 LEU 25 HD23 -0.09 0.01 -0.20 -0.04 0.89 0.57 1v0cA1 ARG 26 H 0.10 0.55 0.27 -0.55 8.46 8.82 1v0cA1 ARG 26 HA 0.09 0.16 0.75 -0.75 4.34 4.58 1v0cA1 ARG 26 HB2 0.07 0.02 0.10 -0.04 1.90 2.05 1v0cA1 ARG 26 HB3 0.06 -0.02 0.02 -0.04 1.80 1.82 1v0cA1 ARG 26 HG2 0.08 0.02 -0.02 -0.04 1.67 1.72 1v0cA1 ARG 26 HG3 0.10 -0.03 -0.12 -0.04 1.67 1.57 1v0cA1 ARG 26 HD2 0.06 0.05 -0.03 -0.04 3.22 3.25 1v0cA1 ARG 26 HD3 0.05 -0.02 -0.06 -0.04 3.22 3.15 1v0cA1 LEU 27 H 0.10 0.10 0.12 -0.55 8.37 8.15 1v0cA1 LEU 27 HA 0.06 0.20 0.62 -0.75 4.35 4.48 1v0cA1 LEU 27 HB2 0.04 -0.10 0.08 -0.04 1.64 1.62 1v0cA1 LEU 27 HB3 -0.00 0.17 0.09 -0.04 1.64 1.85 1v0cA1 LEU 27 HG 0.09 -0.06 0.06 -0.04 1.64 1.69 1v0cA1 LEU 27 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1v0cA1 LEU 27 HD23 -0.05 0.03 0.02 -0.04 0.89 0.85 1v0cA1 MET 28 H -0.02 0.70 0.21 -0.55 8.47 8.80 1v0cA1 MET 28 HA 0.07 0.03 0.68 -0.75 4.52 4.54 1v0cA1 MET 28 HB2 0.12 -0.02 -0.31 -0.04 2.15 1.90 1v0cA1 MET 28 HB3 0.09 0.06 -0.07 -0.04 2.03 2.06 1v0cA1 MET 28 HG2 0.06 0.11 -0.08 -0.04 2.63 2.67 1v0cA1 MET 28 HG3 0.08 -0.07 -0.02 -0.04 2.56 2.51 1v0cA1 MET 28 HE3 0.17 -0.02 -0.12 -0.04 2.10 2.10 1v0cA1 THR 29 H 0.05 0.09 0.14 -0.55 8.28 8.01 1v0cA1 THR 29 HA 0.02 0.29 0.88 -0.75 4.39 4.83 1v0cA1 THR 29 HB 0.07 -0.05 0.19 -0.04 4.32 4.48 1v0cA1 THR 29 HG23 0.08 0.07 -0.11 -0.04 1.22 1.22 1v0cA1 GLU 30 H -0.09 0.22 0.18 -0.55 8.60 8.36 1v0cA1 GLU 30 HA -0.08 0.14 0.55 -0.75 4.29 4.16 1v0cA1 GLU 30 HB2 -0.13 0.04 0.19 -0.04 2.09 2.15 1v0cA1 GLU 30 HB3 -0.36 0.01 0.10 -0.04 1.99 1.70 1v0cA1 GLU 30 HG2 -0.14 -0.02 -0.01 -0.04 2.34 2.13 1v0cA1 GLU 30 HG3 -0.08 0.03 0.12 -0.04 2.34 2.37 1v0cA1 HIS 31 H -0.23 0.10 -0.17 -0.55 8.41 7.56 1v0cA1 HIS 31 HA -0.03 0.11 0.48 -0.75 4.63 4.43 1v0cA1 HIS 31 HB2 -0.02 0.03 -0.01 -0.04 3.26 3.22 1v0cA1 HIS 31 HB3 -0.02 0.05 0.10 -0.04 3.20 3.29 1v0cA1 HIS 31 HD2 -0.00 -0.00 0.04 -0.04 6.97 6.96 1v0cA1 HIS 31 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 1v0cA1 ASP 32 H -0.00 0.44 -0.52 -0.55 8.40 7.77 1v0cA1 ASP 32 HA -0.09 0.14 0.60 -0.75 4.63 4.53 1v0cA1 ASP 32 HB2 -0.02 0.23 0.07 -0.04 2.71 2.95 1v0cA1 ASP 32 HB3 -0.12 -0.01 0.09 -0.04 2.70 2.62 1v0cA1 LEU 33 H -0.06 0.39 -0.30 -0.55 8.37 7.85 1v0cA1 LEU 33 HA -0.12 0.08 0.20 -0.75 4.35 3.77 1v0cA1 LEU 33 HB2 -0.06 0.08 0.10 -0.04 1.64 1.71 1v0cA1 LEU 33 HB3 -0.05 -0.01 -0.10 -0.04 1.64 1.44 1v0cA1 LEU 33 HG -0.04 -0.00 0.07 -0.04 1.64 1.62 1v0cA1 LEU 33 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.91 1v0cA1 LEU 33 HD23 0.03 0.05 -0.31 -0.04 0.89 0.61 1v0cA1 ALA 34 H -0.07 0.20 -0.16 -0.55 8.40 7.82 1v0cA1 ALA 34 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1v0cA1 ALA 34 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1v0cA1 MET 35 H -0.20 0.16 -0.24 -0.55 8.47 7.64 1v0cA1 MET 35 HA -0.35 0.05 0.50 -0.75 4.52 3.96 1v0cA1 MET 35 HB2 -0.29 -0.00 0.09 -0.04 2.15 1.91 1v0cA1 MET 35 HB3 -0.49 0.16 0.12 -0.04 2.03 1.78 1v0cA1 MET 35 HG2 -1.97 -0.01 -0.22 -0.04 2.63 0.39 1v0cA1 MET 35 HG3 -0.54 -0.01 0.02 -0.04 2.56 1.98 1v0cA1 MET 35 HE3 -0.44 -0.01 -0.01 -0.04 2.10 1.60 1v0cA1 LEU 36 H -0.41 0.52 -0.13 -0.55 8.37 7.80 1v0cA1 LEU 36 HA -0.57 -0.01 0.36 -0.75 4.35 3.38 1v0cA1 LEU 36 HB2 -0.35 0.01 0.01 -0.04 1.64 1.27 1v0cA1 LEU 36 HB3 -0.29 0.08 0.05 -0.04 1.64 1.44 1v0cA1 LEU 36 HG -0.57 0.01 -0.24 -0.04 1.64 0.80 1v0cA1 LEU 36 HD13 -0.47 -0.02 -0.04 -0.04 0.93 0.36 1v0cA1 LEU 36 HD23 -0.78 0.01 -0.11 -0.04 0.89 -0.03 1v0cA1 TYR 37 H -0.09 0.55 -0.22 -0.55 8.29 7.97 1v0cA1 TYR 37 HA -0.15 0.04 0.34 -0.75 4.56 4.04 1v0cA1 TYR 37 HB2 -0.10 -0.04 0.06 -0.04 3.06 2.94 1v0cA1 TYR 37 HB3 -0.13 0.11 0.21 -0.04 2.98 3.12 1v0cA1 TYR 37 HD2 -0.06 0.10 -0.15 -0.04 7.15 7.00 1v0cA1 TYR 37 HE2 -0.02 0.07 -0.04 -0.04 6.85 6.82 1v0cA1 GLU 38 H -0.19 0.44 -0.18 -0.55 8.60 8.13 1v0cA1 GLU 38 HA -0.44 0.02 0.42 -0.75 4.29 3.54 1v0cA1 GLU 38 HB2 -0.12 -0.02 0.11 -0.04 2.09 2.02 1v0cA1 GLU 38 HB3 -0.18 0.13 0.18 -0.04 1.99 2.07 1v0cA1 GLU 38 HG2 0.11 0.01 -0.30 -0.04 2.34 2.11 1v0cA1 GLU 38 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.21 1v0cA1 TRP 39 H -0.15 0.60 -0.09 -0.55 7.97 7.79 1v0cA1 TRP 39 HA -0.13 -0.01 0.45 -0.75 4.62 4.17 1v0cA1 TRP 39 HB2 -0.23 0.14 0.13 -0.04 3.23 3.24 1v0cA1 TRP 39 HB3 -0.21 -0.07 -0.05 -0.04 3.23 2.86 1v0cA1 TRP 39 HD1 -0.07 -0.05 -0.06 -0.04 7.22 7.00 1v0cA1 TRP 39 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.07 1v0cA1 TRP 39 HE3 -0.13 0.03 -0.14 -0.04 7.59 7.31 1v0cA1 TRP 39 HZ2 -0.00 0.11 -0.16 -0.04 7.44 7.35 1v0cA1 TRP 39 HZ3 0.05 0.10 -0.43 -0.04 7.13 6.80 1v0cA1 TRP 39 HH2 0.02 -0.03 -0.12 -0.04 7.19 7.01 1v0cA1 LEU 40 H -0.09 0.60 -0.25 -0.55 8.37 8.09 1v0cA1 LEU 40 HA -0.17 -0.03 0.24 -0.75 4.35 3.64 1v0cA1 LEU 40 HB2 -0.12 0.11 0.04 -0.04 1.64 1.63 1v0cA1 LEU 40 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.58 1v0cA1 LEU 40 HG -0.35 0.13 -0.02 -0.04 1.64 1.36 1v0cA1 LEU 40 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 1v0cA1 LEU 40 HD23 -0.67 -0.02 -0.13 -0.04 0.89 0.03 1v0cA1 ASN 41 H -0.13 0.37 -0.71 -0.55 8.53 7.52 1v0cA1 ASN 41 HA -0.06 0.12 0.90 -0.75 4.76 4.96 1v0cA1 ASN 41 HB2 -0.28 0.11 0.10 -0.04 2.88 2.78 1v0cA1 ASN 41 HB3 -0.12 -0.11 0.15 -0.04 2.79 2.67 1v0cA1 ASN 41 HD21 0.00 0.40 -0.04 -0.04 7.03 7.35 1v0cA1 ASN 41 HD22 -0.51 0.44 -0.01 -0.04 7.74 7.62 1v0cA1 ARG 42 H -0.07 0.58 0.02 -0.55 8.46 8.43 1v0cA1 ARG 42 HA -0.00 0.07 0.77 -0.75 4.34 4.42 1v0cA1 ARG 42 HB2 -0.12 0.15 0.27 -0.04 1.90 2.16 1v0cA1 ARG 42 HB3 0.11 -0.18 0.18 -0.04 1.80 1.87 1v0cA1 ARG 42 HG2 0.05 -0.06 0.08 -0.04 1.67 1.70 1v0cA1 ARG 42 HG3 0.04 0.25 0.09 -0.04 1.67 2.01 1v0cA1 ARG 42 HD2 0.06 0.07 0.15 -0.04 3.22 3.46 1v0cA1 ARG 42 HD3 0.13 -0.09 0.15 -0.04 3.22 3.36 1v0cA1 SER 43 H 0.04 0.16 0.21 -0.55 8.46 8.31 1v0cA1 SER 43 HA -0.02 0.14 0.31 -0.75 4.49 4.17 1v0cA1 SER 43 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1v0cA1 SER 43 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 1v0cA1 HIS 44 H 0.22 0.06 -0.12 -0.55 8.41 8.03 1v0cA1 HIS 44 HA 0.05 0.11 0.51 -0.75 4.63 4.54 1v0cA1 HIS 44 HB2 0.08 0.02 0.11 -0.04 3.26 3.43 1v0cA1 HIS 44 HB3 0.02 -0.04 0.11 -0.04 3.20 3.25 1v0cA1 HIS 44 HD2 0.02 -0.05 -0.16 -0.04 6.97 6.73 1v0cA1 HIS 44 HE1 -0.11 0.29 0.03 -0.04 7.75 7.91 1v0cA1 ILE 45 H -0.33 0.28 -0.40 -0.55 8.25 7.25 1v0cA1 ILE 45 HA -0.00 0.08 0.75 -0.75 4.18 4.25 1v0cA1 ILE 45 HB -0.28 0.18 0.14 -0.04 1.89 1.89 1v0cA1 ILE 45 HG12 -0.27 -0.07 -0.08 -0.04 1.49 1.03 1v0cA1 ILE 45 HG13 -0.89 -0.13 -0.22 -0.04 1.21 -0.07 1v0cA1 ILE 45 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.56 1v0cA1 ILE 45 HD13 -0.35 0.03 -0.05 -0.04 0.88 0.47 1v0cA1 VAL 46 H -0.06 0.58 0.07 -0.55 8.24 8.28 1v0cA1 VAL 46 HA 0.07 0.20 0.45 -0.75 4.13 4.09 1v0cA1 VAL 46 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 1v0cA1 VAL 46 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1v0cA1 VAL 46 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.89 1v0cA1 GLU 47 H -0.07 0.26 -0.47 -0.55 8.60 7.77 1v0cA1 GLU 47 HA -0.28 0.02 0.38 -0.75 4.29 3.66 1v0cA1 GLU 47 HB2 -0.22 0.10 0.10 -0.04 2.09 2.03 1v0cA1 GLU 47 HB3 -0.36 0.06 -0.03 -0.04 1.99 1.62 1v0cA1 GLU 47 HG2 -1.87 -0.02 -0.17 -0.04 2.34 0.24 1v0cA1 GLU 47 HG3 -0.60 -0.02 0.03 -0.04 2.34 1.72 1v0cA1 TRP 48 H 0.17 0.37 -0.23 -0.55 7.97 7.74 1v0cA1 TRP 48 HA 0.09 0.16 0.87 -0.75 4.62 4.99 1v0cA1 TRP 48 HB2 0.17 0.07 0.10 -0.04 3.23 3.53 1v0cA1 TRP 48 HB3 0.14 -0.08 0.14 -0.04 3.23 3.39 1v0cA1 TRP 48 HD1 0.08 0.22 0.08 -0.04 7.22 7.56 1v0cA1 TRP 48 HE1 0.06 -0.03 0.00 -0.04 10.20 10.19 1v0cA1 TRP 48 HE3 0.07 0.05 0.07 -0.04 7.59 7.73 1v0cA1 TRP 48 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.42 1v0cA1 TRP 48 HZ3 0.05 -0.08 -0.13 -0.04 7.13 6.93 1v0cA1 TRP 48 HH2 0.04 0.09 -0.21 -0.04 7.19 7.07 1v0cA1 TRP 49 H 0.33 0.46 -0.03 -0.55 7.97 8.18 1v0cA1 TRP 49 HA 0.16 0.09 0.92 -0.75 4.62 5.04 1v0cA1 TRP 49 HB2 0.14 -0.07 -0.10 -0.04 3.23 3.15 1v0cA1 TRP 49 HB3 0.07 0.02 -0.03 -0.04 3.23 3.25 1v0cA1 TRP 49 HD1 0.10 0.05 -0.36 -0.04 7.22 6.97 1v0cA1 TRP 49 HE1 0.27 0.01 -0.15 -0.04 10.20 10.28 1v0cA1 TRP 49 HE3 0.15 0.00 -0.11 -0.04 7.59 7.60 1v0cA1 TRP 49 HZ2 0.43 0.02 -0.18 -0.04 7.44 7.67 1v0cA1 TRP 49 HZ3 0.17 0.09 -0.18 -0.04 7.13 7.17 1v0cA1 TRP 49 HH2 0.32 -0.05 -0.37 -0.04 7.19 7.05 1v0cA1 GLY 50 H -0.03 0.13 0.05 -0.55 8.43 8.03 1v0cA1 GLY 50 HA2 0.23 -0.01 -0.05 -0.51 4.01 3.66 1v0cA1 GLY 50 HA3 0.18 0.28 0.85 -0.51 4.01 4.82 1v0cA1 ALA 54 HA 0.12 0.04 0.35 -0.75 4.34 4.10 1v0cA1 ALA 54 HB3 0.05 -0.03 0.05 -0.04 1.41 1.44 1v0cA1 ARG 55 H 0.06 0.16 0.14 -0.55 8.46 8.27 1v0cA1 ARG 55 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1v0cA1 ARG 55 HB2 0.04 0.12 0.06 -0.04 1.90 2.07 1v0cA1 ARG 55 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1v0cA1 ARG 55 HG2 0.01 0.04 0.09 -0.04 1.67 1.77 1v0cA1 ARG 55 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 1v0cA1 ARG 55 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1v0cA1 ARG 55 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1v0cA1 PRO 56 HA 0.10 0.08 0.61 -0.51 4.44 4.72 1v0cA1 PRO 56 HB2 0.15 -0.04 -0.11 -0.04 2.28 2.24 1v0cA1 PRO 56 HB3 0.16 0.07 -0.07 -0.04 2.02 2.14 1v0cA1 PRO 56 HG2 0.10 -0.00 -0.04 -0.04 2.03 2.06 1v0cA1 PRO 56 HG3 0.11 0.03 -0.08 -0.04 2.03 2.05 1v0cA1 PRO 56 HD2 0.05 0.17 0.04 -0.04 3.68 3.89 1v0cA1 PRO 56 HD3 0.12 0.14 -0.07 -0.04 3.65 3.79 1v0cA1 THR 57 H 0.08 0.10 0.15 -0.55 8.28 8.06 1v0cA1 THR 57 HA 0.16 0.20 0.56 -0.75 4.39 4.55 1v0cA1 THR 57 HB -0.03 -0.07 0.17 -0.04 4.32 4.35 1v0cA1 THR 57 HG23 0.04 0.07 0.08 -0.04 1.22 1.36 1v0cA1 LEU 58 H -0.36 0.18 0.12 -0.55 8.37 7.77 1v0cA1 LEU 58 HA -0.77 0.14 0.45 -0.75 4.35 3.42 1v0cA1 LEU 58 HB2 -1.05 0.07 0.11 -0.04 1.64 0.73 1v0cA1 LEU 58 HB3 -0.36 -0.03 0.10 -0.04 1.64 1.32 1v0cA1 LEU 58 HG -0.24 -0.01 -0.20 -0.04 1.64 1.15 1v0cA1 LEU 58 HD13 -0.29 -0.00 -0.01 -0.04 0.93 0.58 1v0cA1 LEU 58 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.65 1v0cA1 ALA 59 H -0.12 0.09 -0.14 -0.55 8.40 7.68 1v0cA1 ALA 59 HA -0.06 0.09 0.34 -0.75 4.34 3.94 1v0cA1 ALA 59 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1v0cA1 ASP 60 H -0.00 0.01 -0.26 -0.55 8.40 7.60 1v0cA1 ASP 60 HA 0.04 0.07 0.41 -0.75 4.63 4.39 1v0cA1 ASP 60 HB2 0.08 0.12 0.07 -0.04 2.71 2.94 1v0cA1 ASP 60 HB3 0.10 0.11 -0.05 -0.04 2.70 2.81 1v0cA1 VAL 61 H 0.06 0.52 -0.28 -0.55 8.24 7.99 1v0cA1 VAL 61 HA 0.30 0.05 0.28 -0.75 4.13 4.01 1v0cA1 VAL 61 HB 0.03 0.08 0.06 -0.04 2.12 2.26 1v0cA1 VAL 61 HG13 -0.10 -0.02 -0.17 -0.04 0.97 0.63 1v0cA1 VAL 61 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 1v0cA1 GLN 62 H -0.01 0.51 -0.18 -0.55 8.47 8.24 1v0cA1 GLN 62 HA 0.01 -0.02 0.32 -0.75 4.36 3.91 1v0cA1 GLN 62 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 1v0cA1 GLN 62 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.90 1v0cA1 GLN 62 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.23 1v0cA1 GLN 62 HG3 -0.07 0.10 -0.03 -0.04 2.39 2.34 1v0cA1 GLN 62 HE21 -0.08 -0.01 -0.06 -0.04 6.97 6.79 1v0cA1 GLN 62 HE22 -0.07 -0.03 -0.05 -0.04 7.69 7.49 1v0cA1 GLU 63 H 0.02 0.54 -0.17 -0.55 8.60 8.44 1v0cA1 GLU 63 HA 0.00 0.09 0.72 -0.75 4.29 4.35 1v0cA1 GLU 63 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 1v0cA1 GLU 63 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 1v0cA1 GLU 63 HG2 0.01 0.46 0.19 -0.04 2.34 2.96 1v0cA1 GLU 63 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1v0cA1 GLN 64 H 0.06 0.36 -0.16 -0.55 8.47 8.18 1v0cA1 GLN 64 HA -0.07 0.15 0.74 -0.75 4.36 4.42 1v0cA1 GLN 64 HB2 0.04 0.03 0.02 -0.04 2.15 2.19 1v0cA1 GLN 64 HB3 -0.22 -0.01 -0.02 -0.04 2.02 1.72 1v0cA1 GLN 64 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.26 1v0cA1 GLN 64 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.29 1v0cA1 GLN 64 HE21 0.06 -0.00 -0.03 -0.04 6.97 6.96 1v0cA1 GLN 64 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 1v0cA1 TYR 65 H 0.17 0.51 -0.01 -0.55 8.29 8.42 1v0cA1 TYR 65 HA 0.04 0.23 0.72 -0.75 4.56 4.79 1v0cA1 TYR 65 HB2 -0.03 0.13 0.02 -0.04 3.06 3.13 1v0cA1 TYR 65 HB3 -0.02 -0.08 0.01 -0.04 2.98 2.85 1v0cA1 TYR 65 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.06 1v0cA1 TYR 65 HE2 0.15 -0.00 -0.16 -0.04 6.85 6.80 1v0cA1 LEU 66 H 0.06 0.22 -0.22 -0.55 8.37 7.88 1v0cA1 LEU 66 HA 0.02 0.02 0.51 -0.75 4.35 4.15 1v0cA1 LEU 66 HB2 0.00 0.39 0.21 -0.04 1.64 2.20 1v0cA1 LEU 66 HB3 0.00 -0.07 0.07 -0.04 1.64 1.61 1v0cA1 LEU 66 HG -0.01 -0.28 -0.05 -0.04 1.64 1.26 1v0cA1 LEU 66 HD13 -0.03 0.02 0.11 -0.04 0.93 0.99 1v0cA1 LEU 66 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 1v0cA1 PRO 67 HA 0.03 0.17 0.39 -0.51 4.44 4.51 1v0cA1 PRO 67 HB2 -0.00 -0.07 0.10 -0.04 2.28 2.26 1v0cA1 PRO 67 HB3 -0.00 0.12 0.15 -0.04 2.02 2.25 1v0cA1 PRO 67 HG2 0.01 -0.07 0.02 -0.04 2.03 1.94 1v0cA1 PRO 67 HG3 0.04 0.14 -0.05 -0.04 2.03 2.12 1v0cA1 PRO 67 HD2 -0.01 -0.05 0.16 -0.04 3.68 3.75 1v0cA1 PRO 67 HD3 0.02 0.17 0.09 -0.04 3.65 3.90 1v0cA1 SER 68 H -0.00 0.04 -0.27 -0.55 8.46 7.68 1v0cA1 SER 68 HA -0.00 0.12 0.48 -0.75 4.49 4.34 1v0cA1 SER 68 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1v0cA1 SER 68 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1v0cA1 VAL 69 H -0.00 0.11 -0.25 -0.55 8.24 7.54 1v0cA1 VAL 69 HA -0.01 0.05 0.60 -0.75 4.13 4.02 1v0cA1 VAL 69 HB -0.01 0.03 -0.04 -0.04 2.12 2.05 1v0cA1 VAL 69 HG13 -0.03 0.10 -0.06 -0.04 0.97 0.93 1v0cA1 VAL 69 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.92 1v0cA1 LEU 70 H -0.01 0.52 -0.17 -0.55 8.37 8.17 1v0cA1 LEU 70 HA -0.04 0.06 0.41 -0.75 4.35 4.03 1v0cA1 LEU 70 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 1v0cA1 LEU 70 HB3 0.01 0.01 -0.05 -0.04 1.64 1.58 1v0cA1 LEU 70 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 1v0cA1 LEU 70 HD13 0.20 -0.03 -0.11 -0.04 0.93 0.95 1v0cA1 LEU 70 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.64 1v0cA1 ALA 71 H -0.01 0.31 -0.37 -0.55 8.40 7.79 1v0cA1 ALA 71 HA -0.00 0.05 0.40 -0.75 4.34 4.03 1v0cA1 ALA 71 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 1v0cA1 GLN 72 H -0.01 0.38 -0.32 -0.55 8.47 7.98 1v0cA1 GLN 72 HA 0.00 0.02 0.40 -0.75 4.36 4.03 1v0cA1 GLN 72 HB2 -0.01 0.17 0.12 -0.04 2.15 2.40 1v0cA1 GLN 72 HB3 -0.00 -0.06 0.15 -0.04 2.02 2.07 1v0cA1 GLN 72 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1v0cA1 GLN 72 HG3 -0.00 0.06 0.09 -0.04 2.39 2.49 1v0cA1 GLN 72 HE21 -0.01 -0.11 -0.05 -0.04 6.97 6.77 1v0cA1 GLN 72 HE22 -0.00 0.07 0.00 -0.04 7.69 7.72 1v0cA1 GLU 73 H -0.01 0.39 -0.59 -0.55 8.60 7.85 1v0cA1 GLU 73 HA -0.01 0.15 0.75 -0.75 4.29 4.43 1v0cA1 GLU 73 HB2 -0.04 0.15 0.12 -0.04 2.09 2.28 1v0cA1 GLU 73 HB3 -0.07 -0.03 0.12 -0.04 1.99 1.96 1v0cA1 GLU 73 HG2 -0.04 0.09 -0.05 -0.04 2.34 2.30 1v0cA1 GLU 73 HG3 -0.07 -0.05 -0.01 -0.04 2.34 2.16 1v0cA1 SER 74 H 0.01 0.48 -0.20 -0.55 8.46 8.20 1v0cA1 SER 74 HA 0.03 0.03 0.33 -0.75 4.49 4.12 1v0cA1 SER 74 HB2 0.07 0.28 0.16 -0.04 3.95 4.42 1v0cA1 SER 74 HB3 0.06 -0.24 0.31 -0.04 3.93 4.02 1v0cA1 VAL 75 H 0.01 0.53 -0.14 -0.55 8.24 8.09 1v0cA1 VAL 75 HA 0.09 0.26 1.05 -0.75 4.13 4.78 1v0cA1 VAL 75 HB 0.00 -0.02 0.03 -0.04 2.12 2.10 1v0cA1 VAL 75 HG13 0.10 -0.03 -0.24 -0.04 0.97 0.76 1v0cA1 VAL 75 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1v0cA1 THR 76 H 0.01 0.76 0.30 -0.55 8.28 8.80 1v0cA1 THR 76 HA -0.11 0.20 0.91 -0.75 4.39 4.64 1v0cA1 THR 76 HB -0.13 -0.09 0.15 -0.04 4.32 4.21 1v0cA1 THR 76 HG23 -0.42 -0.01 -0.10 -0.04 1.22 0.66 1v0cA1 PRO 77 HA -0.25 0.28 1.01 -0.51 4.44 4.97 1v0cA1 PRO 77 HB2 0.24 -0.04 0.02 -0.04 2.28 2.46 1v0cA1 PRO 77 HB3 0.35 0.06 0.06 -0.04 2.02 2.44 1v0cA1 PRO 77 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 1v0cA1 PRO 77 HG3 0.10 0.11 0.04 -0.04 2.03 2.23 1v0cA1 PRO 77 HD2 -0.11 0.06 0.30 -0.04 3.68 3.88 1v0cA1 PRO 77 HD3 -0.02 0.30 0.07 -0.04 3.65 3.96 1v0cA1 TYR 78 H -0.25 0.79 0.46 -0.55 8.29 8.74 1v0cA1 TYR 78 HA 0.01 0.15 0.99 -0.75 4.56 4.96 1v0cA1 TYR 78 HB2 -0.08 -0.13 -0.11 -0.04 3.06 2.70 1v0cA1 TYR 78 HB3 -0.02 0.06 -0.06 -0.04 2.98 2.92 1v0cA1 TYR 78 HD2 -0.05 -0.04 -0.42 -0.04 7.15 6.60 1v0cA1 TYR 78 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.59 1v0cA1 ILE 79 H 0.17 0.66 0.20 -0.55 8.25 8.74 1v0cA1 ILE 79 HA 0.24 0.24 1.05 -0.75 4.18 4.96 1v0cA1 ILE 79 HB 0.13 -0.00 0.07 -0.04 1.89 2.04 1v0cA1 ILE 79 HG12 0.14 -0.07 -0.19 -0.04 1.49 1.33 1v0cA1 ILE 79 HG13 0.08 -0.06 0.00 -0.04 1.21 1.19 1v0cA1 ILE 79 HG23 0.24 0.01 -0.04 -0.04 0.93 1.10 1v0cA1 ILE 79 HD13 0.24 0.04 0.04 -0.04 0.88 1.16 1v0cA1 ALA 80 H 0.15 0.60 0.18 -0.55 8.40 8.78 1v0cA1 ALA 80 HA 0.04 0.32 0.95 -0.75 4.34 4.90 1v0cA1 ALA 80 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.29 1v0cA1 MET 81 H 0.03 0.76 0.34 -0.55 8.47 9.05 1v0cA1 MET 81 HA 0.06 0.27 0.90 -0.75 4.52 4.99 1v0cA1 MET 81 HB2 0.03 -0.05 -0.03 -0.04 2.15 2.06 1v0cA1 MET 81 HB3 0.04 -0.06 -0.17 -0.04 2.03 1.80 1v0cA1 MET 81 HG2 0.07 0.06 -0.34 -0.04 2.63 2.38 1v0cA1 MET 81 HG3 0.05 -0.01 -0.20 -0.04 2.56 2.36 1v0cA1 MET 81 HE3 0.05 -0.01 -0.38 -0.04 2.10 1.72 1v0cA1 LEU 82 H 0.03 0.78 0.18 -0.55 8.37 8.82 1v0cA1 LEU 82 HA 0.01 0.26 0.77 -0.75 4.35 4.63 1v0cA1 LEU 82 HB2 -0.01 0.01 -0.21 -0.04 1.64 1.39 1v0cA1 LEU 82 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.58 1v0cA1 LEU 82 HG -0.00 -0.01 -0.29 -0.04 1.64 1.30 1v0cA1 LEU 82 HD13 -0.01 0.05 -0.28 -0.04 0.93 0.66 1v0cA1 LEU 82 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 1v0cA1 ASN 83 H 0.01 0.24 0.12 -0.55 8.53 8.35 1v0cA1 ASN 83 HA 0.01 0.04 0.35 -0.75 4.76 4.40 1v0cA1 ASN 83 HB2 0.01 0.13 -0.08 -0.04 2.88 2.89 1v0cA1 ASN 83 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 1v0cA1 ASN 83 HD21 -0.00 0.11 -0.04 -0.04 7.03 7.06 1v0cA1 ASN 83 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 1v0cA1 GLY 84 H 0.02 0.05 -0.27 -0.55 8.43 7.68 1v0cA1 GLY 84 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 1v0cA1 GLY 84 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1v0cA1 GLU 85 H 0.03 0.44 -0.63 -0.55 8.60 7.90 1v0cA1 GLU 85 HA 0.06 0.19 0.86 -0.75 4.29 4.64 1v0cA1 GLU 85 HB2 0.03 0.09 0.04 -0.04 2.09 2.22 1v0cA1 GLU 85 HB3 0.06 0.04 -0.01 -0.04 1.99 2.03 1v0cA1 GLU 85 HG2 0.02 0.13 -0.06 -0.04 2.34 2.40 1v0cA1 GLU 85 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1v0cA1 PRO 86 HA 0.16 0.25 0.76 -0.51 4.44 5.10 1v0cA1 PRO 86 HB2 0.55 -0.01 0.02 -0.04 2.28 2.80 1v0cA1 PRO 86 HB3 0.21 0.02 0.09 -0.04 2.02 2.29 1v0cA1 PRO 86 HG2 0.24 0.01 0.14 -0.04 2.03 2.38 1v0cA1 PRO 86 HG3 0.11 0.02 0.09 -0.04 2.03 2.21 1v0cA1 PRO 86 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 1v0cA1 PRO 86 HD3 0.08 0.20 0.15 -0.04 3.65 4.04 1v0cA1 ILE 87 H 0.08 0.73 0.36 -0.55 8.25 8.87 1v0cA1 ILE 87 HA -0.13 0.19 0.96 -0.75 4.18 4.44 1v0cA1 ILE 87 HB -0.10 -0.10 0.06 -0.04 1.89 1.71 1v0cA1 ILE 87 HG12 -0.00 0.03 -0.33 -0.04 1.49 1.15 1v0cA1 ILE 87 HG13 -0.04 0.01 -0.26 -0.04 1.21 0.88 1v0cA1 ILE 87 HG23 -0.02 0.04 -0.24 -0.04 0.93 0.68 1v0cA1 ILE 87 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 1v0cA1 GLY 88 H 0.00 0.31 0.29 -0.55 8.43 8.49 1v0cA1 GLY 88 HA2 -0.69 -0.03 0.37 -0.51 4.01 3.15 1v0cA1 GLY 88 HA3 -0.19 0.23 0.62 -0.51 4.01 4.17 1v0cA1 TYR 89 H 0.03 0.36 0.26 -0.55 8.29 8.39 1v0cA1 TYR 89 HA 0.20 0.29 1.05 -0.75 4.56 5.34 1v0cA1 TYR 89 HB2 0.28 -0.02 -0.00 -0.04 3.06 3.27 1v0cA1 TYR 89 HB3 -0.08 -0.05 0.06 -0.04 2.98 2.86 1v0cA1 TYR 89 HD2 -0.05 -0.06 -0.13 -0.04 7.15 6.87 1v0cA1 TYR 89 HE2 0.38 -0.02 -0.13 -0.04 6.85 7.03 1v0cA1 ALA 90 H -0.31 0.57 0.32 -0.55 8.40 8.43 1v0cA1 ALA 90 HA -0.02 0.21 0.75 -0.75 4.34 4.52 1v0cA1 ALA 90 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 1v0cA1 GLN 91 H 0.12 0.62 0.39 -0.55 8.47 9.06 1v0cA1 GLN 91 HA 0.01 0.31 0.81 -0.75 4.36 4.73 1v0cA1 GLN 91 HB2 0.16 0.11 -0.05 -0.04 2.15 2.33 1v0cA1 GLN 91 HB3 0.15 -0.02 -0.05 -0.04 2.02 2.06 1v0cA1 GLN 91 HG2 0.44 -0.07 -0.12 -0.04 2.40 2.62 1v0cA1 GLN 91 HG3 0.29 -0.07 -0.11 -0.04 2.39 2.46 1v0cA1 GLN 91 HE21 0.03 0.04 -0.14 -0.04 6.97 6.85 1v0cA1 GLN 91 HE22 0.14 -0.05 -0.18 -0.04 7.69 7.56 1v0cA1 SER 92 H 0.13 0.54 0.36 -0.55 8.46 8.94 1v0cA1 SER 92 HA -0.05 0.39 0.97 -0.75 4.49 5.05 1v0cA1 SER 92 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1v0cA1 SER 92 HB3 0.11 -0.05 0.04 -0.04 3.93 3.98 1v0cA1 TYR 93 H -0.45 0.44 0.37 -0.55 8.29 8.10 1v0cA1 TYR 93 HA -0.02 0.41 0.95 -0.75 4.56 5.15 1v0cA1 TYR 93 HB2 -0.03 0.24 -0.07 -0.04 3.06 3.16 1v0cA1 TYR 93 HB3 -0.03 -0.04 -0.19 -0.04 2.98 2.67 1v0cA1 TYR 93 HD2 -0.03 0.09 -0.56 -0.04 7.15 6.61 1v0cA1 TYR 93 HE2 -0.26 -0.02 -0.26 -0.04 6.85 6.27 1v0cA1 VAL 94 H 0.11 0.48 0.26 -0.55 8.24 8.55 1v0cA1 VAL 94 HA -0.01 0.14 0.90 -0.75 4.13 4.40 1v0cA1 VAL 94 HB 0.07 0.07 0.19 -0.04 2.12 2.41 1v0cA1 VAL 94 HG13 0.04 0.03 0.01 -0.04 0.97 1.01 1v0cA1 VAL 94 HG23 0.01 -0.00 0.05 -0.04 0.95 0.97 1v0cA1 ALA 95 H -0.02 0.38 0.18 -0.55 8.40 8.39 1v0cA1 ALA 95 HA 0.31 0.04 0.31 -0.75 4.34 4.24 1v0cA1 ALA 95 HB3 -0.13 -0.04 -0.01 -0.04 1.41 1.19 1v0cA1 LEU 96 H 0.08 0.11 -0.09 -0.55 8.37 7.92 1v0cA1 LEU 96 HA 0.15 0.04 0.31 -0.75 4.35 4.09 1v0cA1 LEU 96 HB2 0.07 -0.06 -0.23 -0.04 1.64 1.38 1v0cA1 LEU 96 HB3 0.06 0.02 -0.05 -0.04 1.64 1.64 1v0cA1 LEU 96 HG 0.07 0.04 -0.28 -0.04 1.64 1.43 1v0cA1 LEU 96 HD13 0.08 -0.05 -0.18 -0.04 0.93 0.73 1v0cA1 LEU 96 HD23 0.04 -0.02 -0.26 -0.04 0.89 0.61 1v0cA1 GLY 97 H 0.13 0.13 0.15 -0.55 8.43 8.29 1v0cA1 GLY 97 HA2 0.09 -0.07 0.34 -0.51 4.01 3.86 1v0cA1 GLY 97 HA3 0.08 0.06 0.36 -0.51 4.01 4.00 1v0cA1 SER 98 H 0.22 0.36 -0.24 -0.55 8.46 8.25 1v0cA1 SER 98 HA 0.11 0.17 0.32 -0.75 4.49 4.33 1v0cA1 SER 98 HB2 0.38 0.03 -0.01 -0.04 3.95 4.31 1v0cA1 SER 98 HB3 0.15 -0.06 -0.04 -0.04 3.93 3.94 1v0cA1 GLY 99 H 0.12 -0.07 -0.49 -0.55 8.43 7.44 1v0cA1 GLY 99 HA2 0.07 -0.09 0.27 -0.51 4.01 3.76 1v0cA1 GLY 99 HA3 0.07 0.15 0.39 -0.51 4.01 4.12 1v0cA1 ASP 100 H 0.05 0.12 0.13 -0.55 8.40 8.15 1v0cA1 ASP 100 HA 0.01 0.01 0.33 -0.75 4.63 4.22 1v0cA1 ASP 100 HB2 0.39 0.11 0.13 -0.04 2.71 3.30 1v0cA1 ASP 100 HB3 0.09 -0.02 0.17 -0.04 2.70 2.90 1v0cA1 GLY 101 H -0.04 0.05 -0.23 -0.55 8.43 7.66 1v0cA1 GLY 101 HA2 -0.16 -0.03 0.23 -0.51 4.01 3.54 1v0cA1 GLY 101 HA3 -0.31 0.13 0.52 -0.51 4.01 3.84 1v0cA1 TRP 102 H 0.04 0.43 -0.58 -0.55 7.97 7.32 1v0cA1 TRP 102 HA -0.67 0.00 0.58 -0.75 4.62 3.78 1v0cA1 TRP 102 HB2 -0.14 0.30 -0.03 -0.04 3.23 3.32 1v0cA1 TRP 102 HB3 -0.42 -0.03 -0.08 -0.04 3.23 2.66 1v0cA1 TRP 102 HD1 -0.13 0.17 -0.01 -0.04 7.22 7.20 1v0cA1 TRP 102 HE1 -0.13 -0.00 -0.03 -0.04 10.20 10.00 1v0cA1 TRP 102 HE3 -1.37 -0.04 0.00 -0.04 7.59 6.14 1v0cA1 TRP 102 HZ2 -0.14 0.04 -0.07 -0.04 7.44 7.24 1v0cA1 TRP 102 HZ3 -0.17 0.01 -0.04 -0.04 7.13 6.89 1v0cA1 TRP 102 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.04 1v0cA1 TRP 103 H -0.81 0.17 0.17 -0.55 7.97 6.96 1v0cA1 TRP 103 HA 0.08 -0.03 0.31 -0.75 4.62 4.23 1v0cA1 TRP 103 HB2 0.16 0.33 -0.10 -0.04 3.23 3.58 1v0cA1 TRP 103 HB3 0.14 -0.11 0.04 -0.04 3.23 3.26 1v0cA1 TRP 103 HD1 0.14 0.20 -0.14 -0.04 7.22 7.39 1v0cA1 TRP 103 HE1 -0.20 0.06 -0.10 -0.04 10.20 9.92 1v0cA1 TRP 103 HE3 0.06 -0.06 0.00 -0.04 7.59 7.55 1v0cA1 TRP 103 HZ2 0.34 0.03 -0.09 -0.04 7.44 7.68 1v0cA1 TRP 103 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 1v0cA1 TRP 103 HH2 0.33 0.03 -0.12 -0.04 7.19 7.38 1v0cA1 GLU 104 H -0.01 0.17 -0.22 -0.55 8.60 7.99 1v0cA1 GLU 104 HA 0.08 0.13 0.27 -0.75 4.29 4.03 1v0cA1 GLU 104 HB2 -0.03 -0.00 -0.01 -0.04 2.09 2.00 1v0cA1 GLU 104 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1v0cA1 GLU 104 HG2 0.01 0.01 -0.14 -0.04 2.34 2.17 1v0cA1 GLU 104 HG3 -0.06 0.04 -0.46 -0.04 2.34 1.82 1v0cA1 GLU 105 H 0.09 0.00 -0.29 -0.55 8.60 7.86 1v0cA1 GLU 105 HA 0.04 0.20 0.71 -0.75 4.29 4.49 1v0cA1 GLU 105 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.02 1v0cA1 GLU 105 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1v0cA1 GLU 105 HG2 0.01 0.05 -0.04 -0.04 2.34 2.31 1v0cA1 GLU 105 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.16 1v0cA1 GLU 106 H 0.17 0.36 -0.32 -0.55 8.60 8.27 1v0cA1 GLU 106 HA 0.09 -0.03 0.47 -0.75 4.29 4.06 1v0cA1 GLU 106 HB2 0.21 -0.03 0.03 -0.04 2.09 2.25 1v0cA1 GLU 106 HB3 0.17 0.11 -0.02 -0.04 1.99 2.21 1v0cA1 GLU 106 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 1v0cA1 GLU 106 HG3 0.07 -0.01 -0.16 -0.04 2.34 2.21 1v0cA1 THR 107 H 0.05 -0.02 0.23 -0.55 8.28 7.99 1v0cA1 THR 107 HA 0.05 0.25 0.85 -0.75 4.39 4.78 1v0cA1 THR 107 HB 0.03 -0.01 0.10 -0.04 4.32 4.39 1v0cA1 THR 107 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 1v0cA1 ASP 108 H 0.04 -0.03 0.13 -0.55 8.40 8.00 1v0cA1 ASP 108 HA 0.03 0.28 0.78 -0.75 4.63 4.97 1v0cA1 ASP 108 HB2 0.03 0.06 0.05 -0.04 2.71 2.80 1v0cA1 ASP 108 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 1v0cA1 PRO 109 HA 0.03 0.09 0.51 -0.51 4.44 4.56 1v0cA1 PRO 109 HB2 0.02 0.06 0.05 -0.04 2.28 2.36 1v0cA1 PRO 109 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1v0cA1 PRO 109 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1v0cA1 PRO 109 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 1v0cA1 PRO 109 HD2 0.02 0.04 0.32 -0.04 3.68 4.01 1v0cA1 PRO 109 HD3 0.03 0.32 0.24 -0.04 3.65 4.19 1v0cA1 GLY 110 H 0.01 0.01 -0.28 -0.55 8.43 7.62 1v0cA1 GLY 110 HA2 -0.00 0.22 0.49 -0.51 4.01 4.20 1v0cA1 GLY 110 HA3 0.01 0.04 0.39 -0.51 4.01 3.93 1v0cA1 VAL 111 H -0.01 0.29 -0.27 -0.55 8.24 7.70 1v0cA1 VAL 111 HA -0.07 0.17 0.70 -0.75 4.13 4.18 1v0cA1 VAL 111 HB -0.03 0.01 0.17 -0.04 2.12 2.23 1v0cA1 VAL 111 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.64 1v0cA1 VAL 111 HG23 0.00 -0.04 0.02 -0.04 0.95 0.90 1v0cA1 ARG 112 H -0.18 0.56 0.53 -0.55 8.46 8.82 1v0cA1 ARG 112 HA -0.26 0.33 1.13 -0.75 4.34 4.79 1v0cA1 ARG 112 HB2 -0.27 -0.09 0.17 -0.04 1.90 1.67 1v0cA1 ARG 112 HB3 -0.25 0.04 0.11 -0.04 1.80 1.66 1v0cA1 ARG 112 HG2 -0.14 0.04 -0.20 -0.04 1.67 1.33 1v0cA1 ARG 112 HG3 -0.17 -0.02 -0.01 -0.04 1.67 1.44 1v0cA1 ARG 112 HD2 -0.09 -0.05 -0.12 -0.04 3.22 2.91 1v0cA1 ARG 112 HD3 -0.10 0.10 -0.07 -0.04 3.22 3.11 1v0cA1 GLY 113 H -0.98 0.53 0.33 -0.55 8.43 7.77 1v0cA1 GLY 113 HA2 -0.49 0.29 1.10 -0.51 4.01 4.40 1v0cA1 GLY 113 HA3 -1.25 -0.01 0.34 -0.51 4.01 2.58 1v0cA1 ILE 114 H -0.27 0.44 0.38 -0.55 8.25 8.25 1v0cA1 ILE 114 HA -0.05 0.36 0.96 -0.75 4.18 4.70 1v0cA1 ILE 114 HB 0.03 0.00 0.07 -0.04 1.89 1.95 1v0cA1 ILE 114 HG12 -0.17 0.09 0.02 -0.04 1.49 1.38 1v0cA1 ILE 114 HG13 -0.17 -0.07 -0.06 -0.04 1.21 0.87 1v0cA1 ILE 114 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.62 1v0cA1 ILE 114 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1v0cA1 ASP 115 H 0.18 0.57 0.34 -0.55 8.40 8.94 1v0cA1 ASP 115 HA 0.22 0.09 0.58 -0.75 4.63 4.76 1v0cA1 ASP 115 HB2 0.37 -0.02 -0.02 -0.04 2.71 3.00 1v0cA1 ASP 115 HB3 0.11 0.02 0.04 -0.04 2.70 2.82 1v0cA1 GLN 116 H 0.46 0.28 0.19 -0.55 8.47 8.85 1v0cA1 GLN 116 HA 0.29 0.20 0.64 -0.75 4.36 4.73 1v0cA1 GLN 116 HB2 0.06 0.08 0.18 -0.04 2.15 2.43 1v0cA1 GLN 116 HB3 0.12 0.06 -0.14 -0.04 2.02 2.02 1v0cA1 GLN 116 HG2 0.02 -0.05 -0.28 -0.04 2.40 2.05 1v0cA1 GLN 116 HG3 0.00 -0.00 -0.17 -0.04 2.39 2.18 1v0cA1 GLN 116 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.85 1v0cA1 GLN 116 HE22 -0.09 -0.04 -0.10 -0.04 7.69 7.41 1v0cA1 LEU 117 H 0.03 0.73 0.38 -0.55 8.37 8.97 1v0cA1 LEU 117 HA 0.04 0.07 0.60 -0.75 4.35 4.31 1v0cA1 LEU 117 HB2 -0.16 0.06 0.01 -0.04 1.64 1.51 1v0cA1 LEU 117 HB3 -0.23 0.10 -0.14 -0.04 1.64 1.34 1v0cA1 LEU 117 HG -0.18 -0.07 0.06 -0.04 1.64 1.41 1v0cA1 LEU 117 HD13 -0.26 -0.01 -0.38 -0.04 0.93 0.24 1v0cA1 LEU 117 HD23 -1.25 0.02 -0.17 -0.04 0.89 -0.55 1v0cA1 LEU 118 H -0.04 0.17 0.10 -0.55 8.37 8.06 1v0cA1 LEU 118 HA -0.21 0.25 1.03 -0.75 4.35 4.67 1v0cA1 LEU 118 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.57 1v0cA1 LEU 118 HB3 -0.12 0.04 -0.01 -0.04 1.64 1.51 1v0cA1 LEU 118 HG -0.07 -0.06 -0.18 -0.04 1.64 1.29 1v0cA1 LEU 118 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.71 1v0cA1 LEU 118 HD23 -0.09 0.04 -0.15 -0.04 0.89 0.65 1v0cA1 ALA 119 H -0.55 0.81 0.21 -0.55 8.40 8.33 1v0cA1 ALA 119 HA -0.76 0.07 0.30 -0.75 4.34 3.19 1v0cA1 ALA 119 HB3 -1.71 -0.00 -0.10 -0.04 1.41 -0.44 1v0cA1 ASN 120 H -0.22 0.15 -0.18 -0.55 8.53 7.73 1v0cA1 ASN 120 HA -0.13 0.18 0.78 -0.75 4.76 4.84 1v0cA1 ASN 120 HB2 -0.13 0.01 0.09 -0.04 2.88 2.81 1v0cA1 ASN 120 HB3 -0.10 -0.05 0.01 -0.04 2.79 2.61 1v0cA1 ASN 120 HD21 -0.05 0.14 0.00 -0.04 7.03 7.07 1v0cA1 ASN 120 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.61 1v0cA1 ALA 121 H -0.33 0.24 0.18 -0.55 8.40 7.94 1v0cA1 ALA 121 HA -0.66 0.09 0.40 -0.75 4.34 3.41 1v0cA1 ALA 121 HB3 -0.30 0.02 0.12 -0.04 1.41 1.20 1v0cA1 SER 122 H -0.14 0.06 -0.24 -0.55 8.46 7.59 1v0cA1 SER 122 HA -0.08 0.13 0.39 -0.75 4.49 4.18 1v0cA1 SER 122 HB2 -0.05 0.06 0.09 -0.04 3.95 4.01 1v0cA1 SER 122 HB3 -0.06 -0.02 0.07 -0.04 3.93 3.88 1v0cA1 GLN 123 H -0.13 0.38 -0.56 -0.55 8.47 7.61 1v0cA1 GLN 123 HA -0.06 0.23 0.76 -0.75 4.36 4.54 1v0cA1 GLN 123 HB2 -0.10 0.05 0.05 -0.04 2.15 2.11 1v0cA1 GLN 123 HB3 -0.07 -0.07 0.11 -0.04 2.02 1.95 1v0cA1 GLN 123 HG2 -0.05 0.08 -0.07 -0.04 2.40 2.31 1v0cA1 GLN 123 HG3 -0.07 -0.10 -0.20 -0.04 2.39 1.99 1v0cA1 GLN 123 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.88 1v0cA1 GLN 123 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.59 1v0cA1 LEU 124 H -0.10 0.37 -0.21 -0.55 8.37 7.88 1v0cA1 LEU 124 HA -0.06 -0.04 0.57 -0.75 4.35 4.07 1v0cA1 LEU 124 HB2 -0.06 0.13 0.07 -0.04 1.64 1.74 1v0cA1 LEU 124 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.56 1v0cA1 LEU 124 HG -0.19 0.05 0.05 -0.04 1.64 1.51 1v0cA1 LEU 124 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1v0cA1 LEU 124 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1v0cA1 GLY 125 H -0.04 0.06 0.16 -0.55 8.43 8.06 1v0cA1 GLY 125 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.79 1v0cA1 GLY 125 HA3 -0.02 0.14 0.43 -0.51 4.01 4.05 1v0cA1 LYS 126 H -0.04 0.07 -0.34 -0.55 8.42 7.56 1v0cA1 LYS 126 HA -0.02 0.28 0.85 -0.75 4.32 4.68 1v0cA1 LYS 126 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 1v0cA1 LYS 126 HB3 -0.03 0.02 0.17 -0.04 1.79 1.91 1v0cA1 LYS 126 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.37 1v0cA1 LYS 126 HG3 -0.03 0.15 -0.35 -0.04 1.46 1.18 1v0cA1 LYS 126 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 1v0cA1 LYS 126 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1v0cA1 LYS 126 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.86 1v0cA1 LYS 126 HE3 -0.04 0.16 0.03 -0.04 2.99 3.11 1v0cA1 GLY 127 H -0.03 0.04 -0.14 -0.55 8.43 7.74 1v0cA1 GLY 127 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1v0cA1 GLY 127 HA3 -0.02 0.24 0.38 -0.51 4.01 4.10 1v0cA1 LEU 128 H -0.04 0.09 -0.44 -0.55 8.37 7.43 1v0cA1 LEU 128 HA -0.03 0.19 0.46 -0.75 4.35 4.21 1v0cA1 LEU 128 HB2 -0.04 0.08 0.05 -0.04 1.64 1.69 1v0cA1 LEU 128 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.41 1v0cA1 LEU 128 HG -0.04 -0.05 -0.06 -0.04 1.64 1.45 1v0cA1 LEU 128 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.85 1v0cA1 LEU 128 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 1v0cA1 GLY 129 H -0.06 0.02 -0.12 -0.55 8.43 7.72 1v0cA1 GLY 129 HA2 -0.07 0.11 0.39 -0.51 4.01 3.93 1v0cA1 GLY 129 HA3 -0.09 0.04 0.20 -0.51 4.01 3.65 1v0cA1 THR 130 H -0.06 0.03 -0.29 -0.55 8.28 7.41 1v0cA1 THR 130 HA -0.04 0.11 0.39 -0.75 4.39 4.10 1v0cA1 THR 130 HB -0.02 0.13 0.08 -0.04 4.32 4.47 1v0cA1 THR 130 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 1v0cA1 LYS 131 H -0.02 0.40 -0.15 -0.55 8.42 8.09 1v0cA1 LYS 131 HA 0.00 0.06 0.48 -0.75 4.32 4.11 1v0cA1 LYS 131 HB2 -0.02 0.09 0.15 -0.04 1.87 2.05 1v0cA1 LYS 131 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1v0cA1 LYS 131 HG2 -0.00 -0.02 0.07 -0.04 1.46 1.46 1v0cA1 LYS 131 HG3 -0.01 0.10 0.10 -0.04 1.46 1.61 1v0cA1 LYS 131 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 1v0cA1 LYS 131 HD3 -0.01 0.05 0.10 -0.04 1.68 1.78 1v0cA1 LYS 131 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1v0cA1 LYS 131 HE3 -0.01 0.10 0.03 -0.04 2.99 3.07 1v0cA1 LEU 132 H -0.03 0.48 -0.21 -0.55 8.37 8.06 1v0cA1 LEU 132 HA -0.02 0.03 0.38 -0.75 4.35 3.99 1v0cA1 LEU 132 HB2 -0.04 0.07 0.05 -0.04 1.64 1.68 1v0cA1 LEU 132 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 1v0cA1 LEU 132 HG -0.03 -0.03 -0.11 -0.04 1.64 1.44 1v0cA1 LEU 132 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 1v0cA1 LEU 132 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 1v0cA1 VAL 133 H -0.02 0.60 -0.18 -0.55 8.24 8.09 1v0cA1 VAL 133 HA 0.04 0.00 0.34 -0.75 4.13 3.76 1v0cA1 VAL 133 HB 0.04 0.11 0.07 -0.04 2.12 2.31 1v0cA1 VAL 133 HG13 0.30 -0.00 -0.14 -0.04 0.97 1.08 1v0cA1 VAL 133 HG23 -0.16 0.05 -0.09 -0.04 0.95 0.70 1v0cA1 ARG 134 H 0.05 0.61 -0.11 -0.55 8.46 8.45 1v0cA1 ARG 134 HA 0.12 0.00 0.43 -0.75 4.34 4.13 1v0cA1 ARG 134 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 1v0cA1 ARG 134 HB3 0.08 0.00 0.03 -0.04 1.80 1.86 1v0cA1 ARG 134 HG2 0.09 0.00 0.08 -0.04 1.67 1.79 1v0cA1 ARG 134 HG3 0.05 0.26 0.02 -0.04 1.67 1.97 1v0cA1 ARG 134 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 1v0cA1 ARG 134 HD3 0.04 0.00 -0.00 -0.04 3.22 3.22 1v0cA1 ALA 135 H 0.01 0.55 -0.23 -0.55 8.40 8.19 1v0cA1 ALA 135 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1v0cA1 ALA 135 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1v0cA1 LEU 136 H -0.05 0.60 -0.13 -0.55 8.37 8.25 1v0cA1 LEU 136 HA -0.21 -0.01 0.47 -0.75 4.35 3.84 1v0cA1 LEU 136 HB2 -0.12 0.01 0.01 -0.04 1.64 1.50 1v0cA1 LEU 136 HB3 -0.04 0.10 0.07 -0.04 1.64 1.73 1v0cA1 LEU 136 HG -0.10 0.01 -0.19 -0.04 1.64 1.32 1v0cA1 LEU 136 HD13 -0.38 -0.02 -0.07 -0.04 0.93 0.41 1v0cA1 LEU 136 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 1v0cA1 VAL 137 H -0.01 0.64 -0.13 -0.55 8.24 8.19 1v0cA1 VAL 137 HA -0.27 -0.01 0.41 -0.75 4.13 3.51 1v0cA1 VAL 137 HB 0.06 0.08 0.14 -0.04 2.12 2.37 1v0cA1 VAL 137 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1v0cA1 VAL 137 HG23 0.11 0.03 -0.04 -0.04 0.95 1.00 1v0cA1 GLU 138 H -0.00 0.62 -0.10 -0.55 8.60 8.56 1v0cA1 GLU 138 HA -0.20 0.04 0.42 -0.75 4.29 3.79 1v0cA1 GLU 138 HB2 0.24 0.05 0.11 -0.04 2.09 2.44 1v0cA1 GLU 138 HB3 0.05 0.08 0.16 -0.04 1.99 2.23 1v0cA1 GLU 138 HG2 0.06 -0.03 -0.23 -0.04 2.34 2.10 1v0cA1 GLU 138 HG3 0.23 -0.01 -0.01 -0.04 2.34 2.50 1v0cA1 LEU 139 H -0.10 0.52 -0.20 -0.55 8.37 8.05 1v0cA1 LEU 139 HA -0.06 0.00 0.37 -0.75 4.35 3.90 1v0cA1 LEU 139 HB2 -0.14 0.00 0.12 -0.04 1.64 1.58 1v0cA1 LEU 139 HB3 -0.20 0.19 0.16 -0.04 1.64 1.75 1v0cA1 LEU 139 HG -0.08 0.00 -0.04 -0.04 1.64 1.48 1v0cA1 LEU 139 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.50 1v0cA1 LEU 139 HD23 -0.13 -0.00 -0.25 -0.04 0.89 0.46 1v0cA1 LEU 140 H -0.24 0.54 -0.20 -0.55 8.37 7.92 1v0cA1 LEU 140 HA -0.15 0.01 0.34 -0.75 4.35 3.80 1v0cA1 LEU 140 HB2 -0.47 0.08 0.12 -0.04 1.64 1.33 1v0cA1 LEU 140 HB3 -0.35 -0.04 0.02 -0.04 1.64 1.23 1v0cA1 LEU 140 HG -0.20 0.07 0.03 -0.04 1.64 1.50 1v0cA1 LEU 140 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.57 1v0cA1 LEU 140 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 1v0cA1 PHE 141 H -0.35 0.52 -0.17 -0.55 8.34 7.79 1v0cA1 PHE 141 HA -0.18 0.11 0.48 -0.75 4.62 4.28 1v0cA1 PHE 141 HB2 -0.76 0.09 0.07 -0.04 3.15 2.51 1v0cA1 PHE 141 HB3 -0.31 -0.04 0.04 -0.04 3.06 2.71 1v0cA1 PHE 141 HD2 -0.84 0.11 -0.13 -0.04 7.28 6.37 1v0cA1 PHE 141 HE2 -0.21 -0.05 -0.39 -0.04 7.38 6.69 1v0cA1 PHE 141 HZ -0.18 0.11 -0.30 -0.04 7.32 6.91 1v0cA1 ASN 142 H -0.04 0.34 -0.47 -0.55 8.53 7.82 1v0cA1 ASN 142 HA 0.03 0.04 0.58 -0.75 4.76 4.66 1v0cA1 ASN 142 HB2 -0.01 0.19 0.16 -0.04 2.88 3.18 1v0cA1 ASN 142 HB3 0.01 -0.11 0.09 -0.04 2.79 2.75 1v0cA1 ASN 142 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.91 1v0cA1 ASN 142 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 1v0cA1 ASP 143 H -0.02 0.43 -0.33 -0.55 8.40 7.93 1v0cA1 ASP 143 HA 0.00 0.10 0.79 -0.75 4.63 4.76 1v0cA1 ASP 143 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1v0cA1 ASP 143 HB3 -0.03 0.23 0.26 -0.04 2.70 3.11 1v0cA1 PRO 144 HA 0.03 0.19 0.24 -0.51 4.44 4.40 1v0cA1 PRO 144 HB2 0.01 -0.02 0.02 -0.04 2.28 2.26 1v0cA1 PRO 144 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1v0cA1 PRO 144 HG2 0.01 -0.02 0.02 -0.04 2.03 2.00 1v0cA1 PRO 144 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1v0cA1 PRO 144 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 1v0cA1 PRO 144 HD3 0.02 0.32 0.13 -0.04 3.65 4.08 1v0cA1 GLU 145 H 0.01 0.01 -0.63 -0.55 8.60 7.44 1v0cA1 GLU 145 HA 0.01 0.10 0.56 -0.75 4.29 4.21 1v0cA1 GLU 145 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 1v0cA1 GLU 145 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1v0cA1 GLU 145 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 1v0cA1 GLU 145 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 1v0cA1 VAL 146 H 0.02 0.55 -0.12 -0.55 8.24 8.15 1v0cA1 VAL 146 HA -0.01 0.16 0.63 -0.75 4.13 4.15 1v0cA1 VAL 146 HB 0.01 0.25 0.16 -0.04 2.12 2.50 1v0cA1 VAL 146 HG13 -0.20 -0.04 -0.19 -0.04 0.97 0.50 1v0cA1 VAL 146 HG23 -0.08 -0.04 0.05 -0.04 0.95 0.85 1v0cA1 THR 147 H 0.03 0.40 0.25 -0.55 8.28 8.41 1v0cA1 THR 147 HA 0.08 0.25 0.94 -0.75 4.39 4.91 1v0cA1 THR 147 HB 0.03 -0.08 0.05 -0.04 4.32 4.28 1v0cA1 THR 147 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 1v0cA1 LYS 148 H 0.03 0.33 0.15 -0.55 8.42 8.38 1v0cA1 LYS 148 HA 0.18 0.14 0.81 -0.75 4.32 4.69 1v0cA1 LYS 148 HB2 0.04 0.05 -0.24 -0.04 1.87 1.68 1v0cA1 LYS 148 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.60 1v0cA1 LYS 148 HG2 -0.04 0.04 -0.34 -0.04 1.46 1.08 1v0cA1 LYS 148 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1v0cA1 LYS 148 HD2 0.02 0.01 -0.11 -0.04 1.69 1.57 1v0cA1 LYS 148 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.57 1v0cA1 LYS 148 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.83 1v0cA1 LYS 148 HE3 0.06 0.03 -0.14 -0.04 2.99 2.90 1v0cA1 ILE 149 H -0.06 0.70 0.34 -0.55 8.25 8.69 1v0cA1 ILE 149 HA -0.21 0.00 1.21 -0.75 4.18 4.42 1v0cA1 ILE 149 HB -0.27 0.00 0.13 -0.04 1.89 1.71 1v0cA1 ILE 149 HG12 -0.49 0.00 -0.03 -0.04 1.49 0.93 1v0cA1 ILE 149 HG13 -0.79 0.00 -0.26 -0.04 1.21 0.12 1v0cA1 ILE 149 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.79 1v0cA1 ILE 149 HD13 -0.93 0.00 -0.02 -0.04 0.88 -0.11 1v0cA1 GLN 150 H -0.23 0.78 0.52 -0.55 8.47 8.99 1v0cA1 GLN 150 HA -0.22 0.32 1.15 -0.75 4.36 4.86 1v0cA1 GLN 150 HB2 -0.64 0.05 0.13 -0.04 2.15 1.65 1v0cA1 GLN 150 HB3 -0.26 -0.07 -0.06 -0.04 2.02 1.59 1v0cA1 GLN 150 HG2 -0.39 0.07 -0.21 -0.04 2.40 1.83 1v0cA1 GLN 150 HG3 -0.42 -0.04 -0.20 -0.04 2.39 1.69 1v0cA1 GLN 150 HE21 -2.94 -0.02 -0.09 -0.04 6.97 3.88 1v0cA1 GLN 150 HE22 -0.94 0.00 -0.13 -0.04 7.69 6.58 1v0cA1 THR 151 H -0.43 0.64 0.44 -0.55 8.28 8.37 1v0cA1 THR 151 HA -0.26 0.10 0.42 -0.75 4.39 3.89 1v0cA1 THR 151 HB -0.83 0.05 0.06 -0.04 4.32 3.56 1v0cA1 THR 151 HG23 -1.57 -0.00 -0.13 -0.04 1.22 -0.51 1v0cA1 ASP 152 H -0.07 0.17 0.06 -0.55 8.40 8.01 1v0cA1 ASP 152 HA 0.11 0.38 0.89 -0.75 4.63 5.25 1v0cA1 ASP 152 HB2 0.45 0.00 -0.01 -0.04 2.71 3.11 1v0cA1 ASP 152 HB3 0.59 -0.04 -0.25 -0.04 2.70 2.97 1v0cA1 PRO 153 HA 0.07 0.04 0.48 -0.51 4.44 4.51 1v0cA1 PRO 153 HB2 0.01 0.13 0.03 -0.04 2.28 2.41 1v0cA1 PRO 153 HB3 0.13 -0.05 0.07 -0.04 2.02 2.13 1v0cA1 PRO 153 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1v0cA1 PRO 153 HG3 0.08 -0.01 -0.07 -0.04 2.03 1.98 1v0cA1 PRO 153 HD2 -0.09 0.48 0.03 -0.04 3.68 4.06 1v0cA1 PRO 153 HD3 -0.28 -0.01 -0.06 -0.04 3.65 3.26 1v0cA1 SER 154 H 0.08 0.08 0.24 -0.55 8.46 8.31 1v0cA1 SER 154 HA 0.10 0.30 0.70 -0.75 4.49 4.83 1v0cA1 SER 154 HB2 0.15 0.14 0.20 -0.04 3.95 4.39 1v0cA1 SER 154 HB3 0.17 0.10 0.23 -0.04 3.93 4.39 1v0cA1 PRO 155 HA 0.05 0.08 0.35 -0.51 4.44 4.41 1v0cA1 PRO 155 HB2 0.07 0.02 -0.03 -0.04 2.28 2.29 1v0cA1 PRO 155 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1v0cA1 PRO 155 HG2 0.06 0.05 -0.03 -0.04 2.03 2.07 1v0cA1 PRO 155 HG3 0.06 0.00 -0.16 -0.04 2.03 1.90 1v0cA1 PRO 155 HD2 0.09 0.11 0.19 -0.04 3.68 4.03 1v0cA1 PRO 155 HD3 0.08 0.35 0.16 -0.04 3.65 4.19 1v0cA1 SER 156 H 0.15 0.14 -0.24 -0.55 8.46 7.96 1v0cA1 SER 156 HA 0.14 0.09 0.46 -0.75 4.49 4.42 1v0cA1 SER 156 HB2 0.50 0.03 -0.00 -0.04 3.95 4.43 1v0cA1 SER 156 HB3 0.41 -0.00 0.04 -0.04 3.93 4.34 1v0cA1 ASN 157 H -0.02 0.36 -0.43 -0.55 8.53 7.90 1v0cA1 ASN 157 HA -1.00 0.07 0.54 -0.75 4.76 3.62 1v0cA1 ASN 157 HB2 -0.54 0.05 0.14 -0.04 2.88 2.49 1v0cA1 ASN 157 HB3 -0.29 0.06 0.25 -0.04 2.79 2.77 1v0cA1 ASN 157 HD21 -0.48 0.02 0.08 -0.04 7.03 6.61 1v0cA1 ASN 157 HD22 -0.23 0.06 0.14 -0.04 7.74 7.66 1v0cA1 LEU 158 H -0.11 0.49 0.11 -0.55 8.37 8.32 1v0cA1 LEU 158 HA -0.05 0.11 0.26 -0.75 4.35 3.92 1v0cA1 LEU 158 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 1v0cA1 LEU 158 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1v0cA1 LEU 158 HG 0.03 0.16 0.01 -0.04 1.64 1.80 1v0cA1 LEU 158 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1v0cA1 LEU 158 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1v0cA1 ARG 159 H -0.16 0.14 -0.04 -0.55 8.46 7.85 1v0cA1 ARG 159 HA -0.08 0.10 0.57 -0.75 4.34 4.18 1v0cA1 ARG 159 HB2 -0.07 0.06 0.11 -0.04 1.90 1.97 1v0cA1 ARG 159 HB3 -0.21 -0.00 0.07 -0.04 1.80 1.61 1v0cA1 ARG 159 HG2 -0.12 -0.02 -0.23 -0.04 1.67 1.26 1v0cA1 ARG 159 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 1v0cA1 ARG 159 HD2 -0.03 -0.12 0.01 -0.04 3.22 3.03 1v0cA1 ARG 159 HD3 -0.01 0.06 0.01 -0.04 3.22 3.25 1v0cA1 ALA 160 H -0.30 0.16 -0.21 -0.55 8.40 7.50 1v0cA1 ALA 160 HA -0.25 0.00 0.44 -0.75 4.34 3.78 1v0cA1 ALA 160 HB3 -0.16 0.06 0.10 -0.04 1.41 1.38 1v0cA1 ILE 161 H -0.08 0.46 -0.10 -0.55 8.25 7.99 1v0cA1 ILE 161 HA 0.12 0.04 0.37 -0.75 4.18 3.95 1v0cA1 ILE 161 HB -0.01 0.06 0.11 -0.04 1.89 2.00 1v0cA1 ILE 161 HG12 0.03 -0.00 -0.05 -0.04 1.49 1.43 1v0cA1 ILE 161 HG13 -0.01 0.03 0.01 -0.04 1.21 1.21 1v0cA1 ILE 161 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1v0cA1 ILE 161 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 1v0cA1 ARG 162 H -0.04 0.59 -0.12 -0.55 8.46 8.34 1v0cA1 ARG 162 HA 0.01 0.04 0.50 -0.75 4.34 4.14 1v0cA1 ARG 162 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 1v0cA1 ARG 162 HB3 -0.04 0.04 0.16 -0.04 1.80 1.92 1v0cA1 ARG 162 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1v0cA1 ARG 162 HG3 -0.02 -0.03 -0.19 -0.04 1.67 1.39 1v0cA1 ARG 162 HD2 0.01 -0.02 0.10 -0.04 3.22 3.27 1v0cA1 ARG 162 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1v0cA1 CYS 163 H -0.10 0.59 -0.08 -0.55 8.50 8.36 1v0cA1 CYS 163 HA -0.08 -0.03 0.54 -0.75 4.58 4.27 1v0cA1 CYS 163 HB2 -0.16 -0.09 0.08 -0.04 2.97 2.76 1v0cA1 CYS 163 HB3 -0.30 0.15 0.17 -0.04 2.97 2.95 1v0cA1 TYR 164 H -0.13 0.67 -0.13 -0.55 8.29 8.14 1v0cA1 TYR 164 HA -0.04 -0.00 0.34 -0.75 4.56 4.11 1v0cA1 TYR 164 HB2 -0.13 0.12 0.07 -0.04 3.06 3.08 1v0cA1 TYR 164 HB3 -0.30 -0.05 -0.12 -0.04 2.98 2.47 1v0cA1 TYR 164 HD2 -0.39 0.01 -0.17 -0.04 7.15 6.56 1v0cA1 TYR 164 HE2 -0.19 -0.03 -0.09 -0.04 6.85 6.50 1v0cA1 GLU 165 H 0.11 0.51 -0.15 -0.55 8.60 8.52 1v0cA1 GLU 165 HA 0.15 0.33 0.54 -0.75 4.29 4.55 1v0cA1 GLU 165 HB2 0.05 0.04 0.19 -0.04 2.09 2.33 1v0cA1 GLU 165 HB3 0.06 -0.03 0.02 -0.04 1.99 1.99 1v0cA1 GLU 165 HG2 0.08 0.08 0.07 -0.04 2.34 2.52 1v0cA1 GLU 165 HG3 0.08 0.12 0.02 -0.04 2.34 2.52 1v0cA1 LYS 166 H 0.05 0.51 -0.11 -0.55 8.42 8.31 1v0cA1 LYS 166 HA 0.04 0.05 0.43 -0.75 4.32 4.08 1v0cA1 LYS 166 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1v0cA1 LYS 166 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1v0cA1 LYS 166 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1v0cA1 LYS 166 HG3 0.00 0.32 0.10 -0.04 1.46 1.84 1v0cA1 LYS 166 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1v0cA1 LYS 166 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1v0cA1 LYS 166 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1v0cA1 LYS 166 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 1v0cA1 ALA 167 H 0.13 0.28 -0.50 -0.55 8.40 7.76 1v0cA1 ALA 167 HA 0.10 0.08 0.59 -0.75 4.34 4.35 1v0cA1 ALA 167 HB3 0.22 -0.03 0.04 -0.04 1.41 1.60 1v0cA1 GLY 168 H 0.13 0.46 -0.42 -0.55 8.43 8.06 1v0cA1 GLY 168 HA2 0.04 0.02 0.21 -0.51 4.01 3.77 1v0cA1 GLY 168 HA3 0.02 0.10 0.58 -0.51 4.01 4.20 1v0cA1 PHE 169 H 0.36 0.46 0.01 -0.55 8.34 8.62 1v0cA1 PHE 169 HA 0.00 0.19 0.52 -0.75 4.62 4.58 1v0cA1 PHE 169 HB2 0.07 0.01 -0.32 -0.04 3.15 2.87 1v0cA1 PHE 169 HB3 -0.06 -0.09 -0.29 -0.04 3.06 2.58 1v0cA1 PHE 169 HD2 -0.03 0.05 -0.42 -0.04 7.28 6.84 1v0cA1 PHE 169 HE2 -0.08 -0.01 -0.39 -0.04 7.38 6.87 1v0cA1 PHE 169 HZ -0.13 -0.02 -0.18 -0.04 7.32 6.95 1v0cA1 GLU 170 H 0.08 0.60 0.35 -0.55 8.60 9.09 1v0cA1 GLU 170 HA 0.07 0.13 0.96 -0.75 4.29 4.70 1v0cA1 GLU 170 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1v0cA1 GLU 170 HB3 0.03 0.06 0.01 -0.04 1.99 2.06 1v0cA1 GLU 170 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1v0cA1 GLU 170 HG3 0.02 0.09 -0.30 -0.04 2.34 2.10 1v0cA1 ARG 171 H 0.05 0.14 0.12 -0.55 8.46 8.22 1v0cA1 ARG 171 HA 0.04 0.11 0.54 -0.75 4.34 4.27 1v0cA1 ARG 171 HB2 0.04 -0.01 0.11 -0.04 1.90 2.01 1v0cA1 ARG 171 HB3 0.05 -0.00 -0.07 -0.04 1.80 1.73 1v0cA1 ARG 171 HG2 0.04 0.03 -0.08 -0.04 1.67 1.63 1v0cA1 ARG 171 HG3 0.05 0.01 -0.02 -0.04 1.67 1.66 1v0cA1 ARG 171 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 1v0cA1 ARG 171 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1v0cA1 GLN 172 H 0.09 0.73 0.45 -0.55 8.47 9.20 1v0cA1 GLN 172 HA 0.08 0.15 0.87 -0.75 4.36 4.71 1v0cA1 GLN 172 HB2 0.29 0.04 0.09 -0.04 2.15 2.54 1v0cA1 GLN 172 HB3 0.17 -0.06 -0.02 -0.04 2.02 2.07 1v0cA1 GLN 172 HG2 0.05 0.08 -0.08 -0.04 2.40 2.41 1v0cA1 GLN 172 HG3 0.21 -0.08 -0.10 -0.04 2.39 2.38 1v0cA1 GLN 172 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1v0cA1 GLN 172 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 1v0cA1 GLY 173 H 0.14 0.32 0.33 -0.55 8.43 8.67 1v0cA1 GLY 173 HA2 0.07 0.03 0.32 -0.51 4.01 3.93 1v0cA1 GLY 173 HA3 0.08 0.13 0.54 -0.51 4.01 4.26 1v0cA1 THR 174 H 0.06 0.17 0.20 -0.55 8.28 8.16 1v0cA1 THR 174 HA 0.09 0.32 0.83 -0.75 4.39 4.88 1v0cA1 THR 174 HB 0.04 -0.03 0.15 -0.04 4.32 4.43 1v0cA1 THR 174 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 1v0cA1 VAL 175 H 0.10 0.58 0.43 -0.55 8.24 8.80 1v0cA1 VAL 175 HA 0.01 0.16 0.86 -0.75 4.13 4.41 1v0cA1 VAL 175 HB 0.02 0.05 0.01 -0.04 2.12 2.16 1v0cA1 VAL 175 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 1v0cA1 VAL 175 HG23 0.27 0.01 -0.11 -0.04 0.95 1.07 1v0cA1 THR 176 H -0.06 0.15 0.14 -0.55 8.28 7.97 1v0cA1 THR 176 HA -0.08 0.10 0.71 -0.75 4.39 4.37 1v0cA1 THR 176 HB -0.12 -0.02 0.08 -0.04 4.32 4.22 1v0cA1 THR 176 HG23 -0.13 0.03 -0.10 -0.04 1.22 0.98 1v0cA1 THR 177 H -0.20 0.48 0.02 -0.55 8.28 8.04 1v0cA1 THR 177 HA -0.64 0.20 0.83 -0.75 4.39 4.02 1v0cA1 THR 177 HB -1.08 -0.01 0.11 -0.04 4.32 3.30 1v0cA1 THR 177 HG23 -0.14 0.01 -0.23 -0.04 1.22 0.82 1v0cA1 PRO 178 HA -0.44 0.08 0.62 -0.51 4.44 4.20 1v0cA1 PRO 178 HB2 -0.79 0.02 -0.02 -0.04 2.28 1.45 1v0cA1 PRO 178 HB3 -0.49 0.05 0.12 -0.04 2.02 1.66 1v0cA1 PRO 178 HG2 -2.23 0.13 -0.08 -0.04 2.03 -0.20 1v0cA1 PRO 178 HG3 -0.87 0.01 0.01 -0.04 2.03 1.13 1v0cA1 PRO 178 HD2 -3.42 0.07 0.12 -0.04 3.68 0.40 1v0cA1 PRO 178 HD3 -1.31 0.18 0.06 -0.04 3.65 2.53 1v0cA1 ASP 179 H -0.51 0.08 -0.26 -0.55 8.40 7.17 1v0cA1 ASP 179 HA -0.04 0.20 0.85 -0.75 4.63 4.88 1v0cA1 ASP 179 HB2 0.20 0.00 0.03 -0.04 2.71 2.90 1v0cA1 ASP 179 HB3 0.09 0.00 0.18 -0.04 2.70 2.93 1v0cA1 GLY 180 H -0.18 0.35 -0.44 -0.55 8.43 7.62 1v0cA1 GLY 180 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 1v0cA1 GLY 180 HA3 -0.03 0.16 0.65 -0.51 4.01 4.28 1v0cA1 PRO 181 HA -0.01 0.19 0.68 -0.51 4.44 4.79 1v0cA1 PRO 181 HB2 0.03 -0.00 -0.05 -0.04 2.28 2.22 1v0cA1 PRO 181 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 1v0cA1 PRO 181 HG2 0.03 0.00 0.11 -0.04 2.03 2.12 1v0cA1 PRO 181 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1v0cA1 PRO 181 HD2 -0.00 0.12 0.26 -0.04 3.68 4.01 1v0cA1 PRO 181 HD3 -0.03 0.09 0.18 -0.04 3.65 3.85 1v0cA1 ALA 182 H 0.07 0.55 0.44 -0.55 8.40 8.92 1v0cA1 ALA 182 HA 0.10 0.14 0.78 -0.75 4.34 4.61 1v0cA1 ALA 182 HB3 0.20 0.02 -0.18 -0.04 1.41 1.41 1v0cA1 VAL 183 H 0.09 0.65 0.06 -0.55 8.24 8.49 1v0cA1 VAL 183 HA 0.11 0.11 0.79 -0.75 4.13 4.38 1v0cA1 VAL 183 HB 0.05 0.03 0.06 -0.04 2.12 2.22 1v0cA1 VAL 183 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1v0cA1 VAL 183 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 1v0cA1 TYR 184 H 0.25 0.51 0.30 -0.55 8.29 8.79 1v0cA1 TYR 184 HA 0.08 0.19 0.73 -0.75 4.56 4.80 1v0cA1 TYR 184 HB2 0.15 -0.02 0.07 -0.04 3.06 3.23 1v0cA1 TYR 184 HB3 0.08 -0.08 0.15 -0.04 2.98 3.08 1v0cA1 TYR 184 HD2 0.12 -0.01 -0.08 -0.04 7.15 7.13 1v0cA1 TYR 184 HE2 -0.31 -0.03 -0.09 -0.04 6.85 6.38 1v0cA1 MET 185 H -0.36 0.64 0.46 -0.55 8.47 8.66 1v0cA1 MET 185 HA -0.07 0.29 0.92 -0.75 4.52 4.91 1v0cA1 MET 185 HB2 -0.29 -0.05 -0.03 -0.04 2.15 1.73 1v0cA1 MET 185 HB3 0.02 -0.03 -0.26 -0.04 2.03 1.72 1v0cA1 MET 185 HG2 -0.00 -0.07 -0.31 -0.04 2.63 2.20 1v0cA1 MET 185 HG3 -0.07 0.26 -0.37 -0.04 2.56 2.34 1v0cA1 MET 185 HE3 0.10 -0.03 -0.27 -0.04 2.10 1.85 1v0cA1 VAL 186 H 0.01 0.54 0.34 -0.55 8.24 8.59 1v0cA1 VAL 186 HA -0.02 0.33 1.14 -0.75 4.13 4.83 1v0cA1 VAL 186 HB -0.07 -0.04 0.03 -0.04 2.12 2.00 1v0cA1 VAL 186 HG13 -0.30 -0.02 -0.22 -0.04 0.97 0.38 1v0cA1 VAL 186 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1v0cA1 GLN 187 H -0.20 0.63 0.30 -0.55 8.47 8.66 1v0cA1 GLN 187 HA -0.16 0.12 0.59 -0.75 4.36 4.16 1v0cA1 GLN 187 HB2 -1.03 0.05 -0.18 -0.04 2.15 0.95 1v0cA1 GLN 187 HB3 -0.67 -0.09 0.09 -0.04 2.02 1.31 1v0cA1 GLN 187 HG2 0.01 0.01 -0.19 -0.04 2.40 2.19 1v0cA1 GLN 187 HG3 -0.13 0.12 0.05 -0.04 2.39 2.38 1v0cA1 GLN 187 HE21 0.20 0.06 -0.03 -0.04 6.97 7.16 1v0cA1 GLN 187 HE22 0.14 -0.06 -0.15 -0.04 7.69 7.58 1v0cA1 THR 188 H -0.04 0.14 0.12 -0.55 8.28 7.96 1v0cA1 THR 188 HA 0.07 0.14 0.81 -0.75 4.39 4.65 1v0cA1 THR 188 HB -0.02 0.05 0.22 -0.04 4.32 4.52 1v0cA1 THR 188 HG23 -0.00 0.03 0.04 -0.04 1.22 1.24 1v0cA1 ARG 189 H -0.04 0.67 0.32 -0.55 8.46 8.85 1v0cA1 ARG 189 HA -1.35 0.10 0.48 -0.75 4.34 2.82 1v0cA1 ARG 189 HB2 -0.23 0.15 0.10 -0.04 1.90 1.87 1v0cA1 ARG 189 HB3 -0.15 -0.05 0.20 -0.04 1.80 1.76 1v0cA1 ARG 189 HG2 -0.20 -0.09 -0.16 -0.04 1.67 1.18 1v0cA1 ARG 189 HG3 -0.46 0.02 0.05 -0.04 1.67 1.24 1v0cA1 ARG 189 HD2 -0.06 -0.06 0.05 -0.04 3.22 3.11 1v0cA1 ARG 189 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 1v0cA1 GLN 190 H -0.11 0.10 -0.07 -0.55 8.47 7.85 1v0cA1 GLN 190 HA -0.09 0.10 0.41 -0.75 4.36 4.03 1v0cA1 GLN 190 HB2 -0.05 0.03 0.12 -0.04 2.15 2.20 1v0cA1 GLN 190 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.96 1v0cA1 GLN 190 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.22 1v0cA1 GLN 190 HG3 -0.05 0.02 0.06 -0.04 2.39 2.37 1v0cA1 GLN 190 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 1v0cA1 GLN 190 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1v0cA1 ALA 191 H -0.07 0.02 -0.20 -0.55 8.40 7.61 1v0cA1 ALA 191 HA -0.05 0.06 0.48 -0.75 4.34 4.08 1v0cA1 ALA 191 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1v0cA1 PHE 192 H -0.07 0.40 -0.25 -0.55 8.34 7.87 1v0cA1 PHE 192 HA -0.11 0.07 0.41 -0.75 4.62 4.23 1v0cA1 PHE 192 HB2 -0.22 -0.01 0.01 -0.04 3.15 2.89 1v0cA1 PHE 192 HB3 -0.69 0.10 0.14 -0.04 3.06 2.58 1v0cA1 PHE 192 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.05 1v0cA1 PHE 192 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 1v0cA1 PHE 192 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 1v0cA1 GLU 193 H -0.09 0.55 -0.06 -0.55 8.60 8.46 1v0cA1 GLU 193 HA -0.17 0.01 0.42 -0.75 4.29 3.79 1v0cA1 GLU 193 HB2 -0.08 0.07 0.20 -0.04 2.09 2.24 1v0cA1 GLU 193 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.85 1v0cA1 GLU 193 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1v0cA1 GLU 193 HG3 -0.05 0.10 0.05 -0.04 2.34 2.40 1v0cA1 ARG 194 H -0.10 0.54 -0.08 -0.55 8.46 8.27 1v0cA1 ARG 194 HA -0.08 0.01 0.37 -0.75 4.34 3.89 1v0cA1 ARG 194 HB2 -0.06 0.05 0.13 -0.04 1.90 1.98 1v0cA1 ARG 194 HB3 -0.05 -0.02 0.06 -0.04 1.80 1.74 1v0cA1 ARG 194 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 1v0cA1 ARG 194 HG3 -0.06 0.05 0.08 -0.04 1.67 1.70 1v0cA1 ARG 194 HD2 -0.04 -0.05 -0.12 -0.04 3.22 2.97 1v0cA1 ARG 194 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.12 1v0cA1 THR 195 H -0.16 0.36 -0.41 -0.55 8.28 7.53 1v0cA1 THR 195 HA -0.09 0.21 0.87 -0.75 4.39 4.63 1v0cA1 THR 195 HB -0.08 -0.07 0.13 -0.04 4.32 4.26 1v0cA1 THR 195 HG23 -0.05 -0.02 -0.05 -0.04 1.22 1.06 1v0cA1 ARG 196 H -0.22 0.35 -0.31 -0.55 8.46 7.73 1v0cA1 ARG 196 HA -0.24 0.04 0.59 -0.75 4.34 3.98 1v0cA1 ARG 196 HB2 -0.19 0.16 0.19 -0.04 1.90 2.02 1v0cA1 ARG 196 HB3 -0.16 -0.12 -0.01 -0.04 1.80 1.47 1v0cA1 ARG 196 HG2 -0.53 0.18 0.09 -0.04 1.67 1.36 1v0cA1 ARG 196 HG3 -0.29 -0.11 0.02 -0.04 1.67 1.25 1v0cA1 ARG 196 HD2 -0.83 -0.08 -0.03 -0.04 3.22 2.24 1v0cA1 ARG 196 HD3 -0.33 -0.06 0.05 -0.04 3.22 2.83 1v0cA1 SER 197 H -0.10 0.24 0.01 -0.55 8.46 8.06 1v0cA1 SER 197 HA -0.06 0.19 0.76 -0.75 4.49 4.62 1v0cA1 SER 197 HB2 -0.04 -0.10 0.15 -0.04 3.95 3.91 1v0cA1 SER 197 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.85 1v0cA1 ASP 198 H -0.04 0.09 0.09 -0.55 8.40 7.99 1v0cA1 ASP 198 HA -0.04 0.29 0.80 -0.75 4.63 4.94 1v0cA1 ASP 198 HB2 -0.03 -0.06 0.09 -0.04 2.71 2.67 1v0cA1 ASP 198 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.77 1v0cA1 ALA 199 H -0.04 -0.06 -0.26 -0.55 8.40 7.50 1v0cA1 ALA 199 HA -0.02 0.16 0.50 -0.75 4.34 4.22 1v0cA1 ALA 199 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38