============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 21 0.840 -5.900 -4.384 -7.021 -99.200 -91.000 TYR 28 0.840 -1.831 2.591 -13.153 -99.200 -91.000 PHE 29 1.000 1.018 0.875 -17.274 -99.200 -91.000 PHE 42 1.000 -10.527 -2.918 -4.389 -99.200 -91.000 PHE 47 1.000 -16.711 3.608 3.686 -99.200 -91.000 PHE 48 1.000 -22.809 -1.191 2.039 -99.200 -91.000 HIS 60 0.900 -0.983 -5.264 -6.164 -99.200 -91.000 PHE 67 1.000 -0.957 -9.905 -13.870 -99.200 -91.000 TYR 84 0.840 1.154 -5.955 -12.456 -99.200 -91.000 HIS 94 0.900 -9.291 6.672 -6.211 -99.200 -91.000 TYR 99 0.840 -12.223 3.022 4.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sv1A2 ALA 1 HA 0.01 -0.02 0.13 -0.75 4.34 3.71 1sv1A2 ALA 1 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1sv1A2 MET 2 H 0.01 0.11 0.08 -0.55 8.47 8.13 1sv1A2 MET 2 HA 0.01 0.16 0.86 -0.75 4.52 4.80 1sv1A2 MET 2 HB2 0.02 0.02 -0.01 -0.04 2.15 2.13 1sv1A2 MET 2 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 1sv1A2 MET 2 HG2 0.02 0.02 0.01 -0.04 2.63 2.64 1sv1A2 MET 2 HG3 0.01 -0.01 -0.06 -0.04 2.56 2.45 1sv1A2 MET 2 HE3 0.01 -0.08 -0.25 -0.04 2.10 1.74 1sv1A2 ALA 3 H 0.01 0.18 0.10 -0.55 8.40 8.15 1sv1A2 ALA 3 HA 0.00 0.11 0.75 -0.75 4.34 4.45 1sv1A2 ALA 3 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1sv1A2 ARG 4 H 0.00 0.16 0.12 -0.55 8.46 8.19 1sv1A2 ARG 4 HA 0.00 0.00 0.35 -0.75 4.34 3.94 1sv1A2 ARG 4 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 1sv1A2 ARG 4 HB3 0.00 0.02 0.00 -0.04 1.80 1.78 1sv1A2 ARG 4 HG2 0.00 0.04 0.08 -0.04 1.67 1.74 1sv1A2 ARG 4 HG3 0.00 -0.02 0.09 -0.04 1.67 1.70 1sv1A2 ARG 4 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1sv1A2 ARG 4 HD3 0.00 0.03 0.02 -0.04 3.22 3.22 1sv1A2 MET 5 H 0.00 0.09 -0.04 -0.55 8.47 7.97 1sv1A2 MET 5 HA 0.00 0.10 0.39 -0.75 4.52 4.26 1sv1A2 MET 5 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 1sv1A2 MET 5 HB3 -0.00 -0.02 0.20 -0.04 2.03 2.16 1sv1A2 MET 5 HG2 -0.00 0.00 -0.07 -0.04 2.63 2.52 1sv1A2 MET 5 HG3 0.00 0.02 0.00 -0.04 2.56 2.54 1sv1A2 MET 5 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1sv1A2 SER 6 H 0.00 0.59 0.65 -0.55 8.46 9.16 1sv1A2 SER 6 HA -0.00 0.22 0.84 -0.75 4.49 4.79 1sv1A2 SER 6 HB2 0.00 -0.30 0.11 -0.04 3.95 3.72 1sv1A2 SER 6 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 1sv1A2 PRO 7 HA -0.00 0.15 0.48 -0.51 4.44 4.55 1sv1A2 PRO 7 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1sv1A2 PRO 7 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 1sv1A2 PRO 7 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 1sv1A2 PRO 7 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 1sv1A2 PRO 7 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 1sv1A2 PRO 7 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 1sv1A2 ALA 8 H 0.00 0.14 -0.37 -0.55 8.40 7.63 1sv1A2 ALA 8 HA 0.00 0.07 0.39 -0.75 4.34 4.06 1sv1A2 ALA 8 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 1sv1A2 ASP 9 H 0.00 0.29 -0.19 -0.55 8.40 7.97 1sv1A2 ASP 9 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1sv1A2 ASP 9 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 1sv1A2 ASP 9 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1sv1A2 LYS 10 H 0.00 0.17 -0.34 -0.55 8.42 7.69 1sv1A2 LYS 10 HA 0.01 0.09 0.43 -0.75 4.32 4.09 1sv1A2 LYS 10 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 1sv1A2 LYS 10 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 1sv1A2 LYS 10 HG2 -0.01 -0.09 -0.00 -0.04 1.46 1.32 1sv1A2 LYS 10 HG3 -0.01 0.09 0.09 -0.04 1.46 1.59 1sv1A2 LYS 10 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1sv1A2 LYS 10 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1sv1A2 LYS 10 HE2 -0.02 0.09 0.03 -0.04 2.99 3.05 1sv1A2 LYS 10 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1sv1A2 ARG 11 H 0.00 0.48 -0.13 -0.55 8.46 8.26 1sv1A2 ARG 11 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1sv1A2 ARG 11 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1sv1A2 ARG 11 HB3 0.00 0.18 0.21 -0.04 1.80 2.15 1sv1A2 ARG 11 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 1sv1A2 ARG 11 HG3 0.00 0.02 -0.25 -0.04 1.67 1.40 1sv1A2 ARG 11 HD2 0.01 -0.14 0.12 -0.04 3.22 3.17 1sv1A2 ARG 11 HD3 0.00 0.01 0.06 -0.04 3.22 3.24 1sv1A2 LYS 12 H 0.01 0.59 -0.20 -0.55 8.42 8.27 1sv1A2 LYS 12 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 1sv1A2 LYS 12 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1sv1A2 LYS 12 HB3 0.01 0.24 0.23 -0.04 1.79 2.23 1sv1A2 LYS 12 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.20 1sv1A2 LYS 12 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1sv1A2 LYS 12 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1sv1A2 LYS 12 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1sv1A2 LYS 12 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1sv1A2 LYS 12 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1sv1A2 LEU 13 H 0.01 0.56 -0.22 -0.55 8.37 8.17 1sv1A2 LEU 13 HA 0.00 0.01 0.45 -0.75 4.35 4.05 1sv1A2 LEU 13 HB2 0.00 0.18 0.31 -0.04 1.64 2.10 1sv1A2 LEU 13 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1sv1A2 LEU 13 HG 0.03 0.02 0.03 -0.04 1.64 1.69 1sv1A2 LEU 13 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1sv1A2 LEU 13 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 1sv1A2 LEU 14 H 0.00 0.83 0.08 -0.55 8.37 8.73 1sv1A2 LEU 14 HA 0.02 -0.05 0.37 -0.75 4.35 3.93 1sv1A2 LEU 14 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 1sv1A2 LEU 14 HB3 0.02 -0.06 0.04 -0.04 1.64 1.59 1sv1A2 LEU 14 HG -0.00 0.31 0.00 -0.04 1.64 1.91 1sv1A2 LEU 14 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1sv1A2 LEU 14 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 1sv1A2 ASP 15 H 0.01 1.08 -0.15 -0.55 8.40 8.80 1sv1A2 ASP 15 HA 0.02 -0.05 0.37 -0.75 4.63 4.22 1sv1A2 ASP 15 HB2 0.01 0.26 0.22 -0.04 2.71 3.17 1sv1A2 ASP 15 HB3 0.02 -0.07 0.04 -0.04 2.70 2.64 1sv1A2 GLU 16 H 0.02 0.49 -0.34 -0.55 8.60 8.22 1sv1A2 GLU 16 HA 0.04 0.00 0.59 -0.75 4.29 4.17 1sv1A2 GLU 16 HB2 0.01 0.17 0.29 -0.04 2.09 2.51 1sv1A2 GLU 16 HB3 0.02 -0.07 0.01 -0.04 1.99 1.90 1sv1A2 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1sv1A2 GLU 16 HG3 0.02 -0.07 0.05 -0.04 2.34 2.31 1sv1A2 LEU 17 H 0.03 1.14 0.23 -0.55 8.37 9.22 1sv1A2 LEU 17 HA 0.14 -0.01 0.39 -0.75 4.35 4.11 1sv1A2 LEU 17 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 1sv1A2 LEU 17 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1sv1A2 LEU 17 HG -0.06 0.24 -0.21 -0.04 1.64 1.57 1sv1A2 LEU 17 HD13 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1sv1A2 LEU 17 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.46 1sv1A2 ARG 18 H 0.10 1.07 -0.10 -0.55 8.46 8.99 1sv1A2 ARG 18 HA 0.17 -0.02 0.39 -0.75 4.34 4.13 1sv1A2 ARG 18 HB2 0.06 0.15 0.11 -0.04 1.90 2.18 1sv1A2 ARG 18 HB3 0.06 -0.06 0.00 -0.04 1.80 1.76 1sv1A2 ARG 18 HG2 0.04 -0.08 0.01 -0.04 1.67 1.61 1sv1A2 ARG 18 HG3 0.06 0.10 0.06 -0.04 1.67 1.85 1sv1A2 ARG 18 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 1sv1A2 ARG 18 HD3 0.02 0.04 -0.16 -0.04 3.22 3.08 1sv1A2 SER 19 H 0.09 0.45 -0.21 -0.55 8.46 8.24 1sv1A2 SER 19 HA 0.08 0.01 0.47 -0.75 4.49 4.29 1sv1A2 SER 19 HB2 0.05 0.09 0.19 -0.04 3.95 4.24 1sv1A2 SER 19 HB3 0.06 0.07 0.23 -0.04 3.93 4.24 1sv1A2 ILE 20 H 0.13 1.11 0.06 -0.55 8.25 9.00 1sv1A2 ILE 20 HA 0.09 -0.03 0.41 -0.75 4.18 3.89 1sv1A2 ILE 20 HB 0.25 0.03 0.13 -0.04 1.89 2.26 1sv1A2 ILE 20 HG12 0.07 -0.07 0.01 -0.04 1.49 1.46 1sv1A2 ILE 20 HG13 0.08 0.11 0.12 -0.04 1.21 1.47 1sv1A2 ILE 20 HG23 0.16 -0.03 -0.10 -0.04 0.93 0.92 1sv1A2 ILE 20 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.63 1sv1A2 TYR 21 H 0.38 0.89 -0.14 -0.55 8.29 8.87 1sv1A2 TYR 21 HA -0.10 -0.03 0.38 -0.75 4.56 4.06 1sv1A2 TYR 21 HB2 0.01 0.03 0.12 -0.04 3.06 3.18 1sv1A2 TYR 21 HB3 0.06 0.09 0.16 -0.04 2.98 3.25 1sv1A2 TYR 21 HD2 -0.60 0.02 -0.13 -0.04 7.15 6.40 1sv1A2 TYR 21 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1sv1A2 ARG 22 H 0.21 0.63 -0.23 -0.55 8.46 8.51 1sv1A2 ARG 22 HA 0.08 -0.06 0.38 -0.75 4.34 3.99 1sv1A2 ARG 22 HB2 0.11 0.08 0.18 -0.04 1.90 2.23 1sv1A2 ARG 22 HB3 0.08 0.20 0.27 -0.04 1.80 2.30 1sv1A2 ARG 22 HG2 0.08 -0.03 -0.21 -0.04 1.67 1.47 1sv1A2 ARG 22 HG3 0.13 -0.08 0.05 -0.04 1.67 1.74 1sv1A2 ARG 22 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.18 1sv1A2 ARG 22 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1sv1A2 THR 23 H 0.04 0.70 -0.22 -0.55 8.28 8.25 1sv1A2 THR 23 HA 0.02 -0.04 0.40 -0.75 4.39 4.01 1sv1A2 THR 23 HB 0.02 0.18 0.15 -0.04 4.32 4.63 1sv1A2 THR 23 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 1sv1A2 ILE 24 H -0.10 0.55 -0.26 -0.55 8.25 7.89 1sv1A2 ILE 24 HA -0.07 -0.08 0.34 -0.75 4.18 3.61 1sv1A2 ILE 24 HB -0.49 0.26 0.15 -0.04 1.89 1.77 1sv1A2 ILE 24 HG12 -0.08 -0.20 -0.27 -0.04 1.49 0.90 1sv1A2 ILE 24 HG13 -0.08 0.33 0.04 -0.04 1.21 1.47 1sv1A2 ILE 24 HG23 -0.14 -0.04 -0.11 -0.04 0.93 0.61 1sv1A2 ILE 24 HD13 -0.25 -0.02 -0.07 -0.04 0.88 0.49 1sv1A2 VAL 25 H -0.23 0.48 -0.24 -0.55 8.24 7.70 1sv1A2 VAL 25 HA -0.12 0.01 0.40 -0.75 4.13 3.66 1sv1A2 VAL 25 HB -0.11 0.22 0.18 -0.04 2.12 2.36 1sv1A2 VAL 25 HG13 -0.21 -0.03 -0.13 -0.04 0.97 0.56 1sv1A2 VAL 25 HG23 -0.22 -0.01 0.00 -0.04 0.95 0.68 1sv1A2 LEU 26 H -0.02 0.50 -0.02 -0.55 8.37 8.28 1sv1A2 LEU 26 HA 0.04 0.03 0.42 -0.75 4.35 4.08 1sv1A2 LEU 26 HB2 0.03 0.04 0.08 -0.04 1.64 1.76 1sv1A2 LEU 26 HB3 0.05 -0.04 0.05 -0.04 1.64 1.67 1sv1A2 LEU 26 HG 0.04 0.36 0.12 -0.04 1.64 2.11 1sv1A2 LEU 26 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1sv1A2 LEU 26 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 1sv1A2 GLU 27 H 0.00 0.62 -0.19 -0.55 8.60 8.48 1sv1A2 GLU 27 HA 0.02 0.05 0.61 -0.75 4.29 4.22 1sv1A2 GLU 27 HB2 -0.02 0.14 0.01 -0.04 2.09 2.19 1sv1A2 GLU 27 HB3 -0.01 -0.14 0.06 -0.04 1.99 1.86 1sv1A2 GLU 27 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1sv1A2 GLU 27 HG3 0.01 0.12 0.01 -0.04 2.34 2.44 1sv1A2 TYR 28 H 0.03 0.29 -0.59 -0.55 8.29 7.46 1sv1A2 TYR 28 HA -0.20 -0.03 0.40 -0.75 4.56 3.99 1sv1A2 TYR 28 HB2 -0.26 0.10 0.25 -0.04 3.06 3.10 1sv1A2 TYR 28 HB3 -0.62 0.02 0.09 -0.04 2.98 2.43 1sv1A2 TYR 28 HD2 -0.97 0.01 -0.07 -0.04 7.15 6.07 1sv1A2 TYR 28 HE2 -0.16 -0.03 -0.03 -0.04 6.85 6.59 1sv1A2 PHE 29 H 0.03 0.21 -0.46 -0.55 8.34 7.56 1sv1A2 PHE 29 HA -0.06 0.19 0.78 -0.75 4.62 4.77 1sv1A2 PHE 29 HB2 0.03 0.04 0.03 -0.04 3.15 3.21 1sv1A2 PHE 29 HB3 0.01 -0.03 0.15 -0.04 3.06 3.15 1sv1A2 PHE 29 HD2 0.03 0.06 0.01 -0.04 7.28 7.34 1sv1A2 PHE 29 HE2 0.04 -0.02 -0.00 -0.04 7.38 7.36 1sv1A2 PHE 29 HZ 0.04 -0.08 0.01 -0.04 7.32 7.24 1sv1A2 ASN 30 H -0.01 0.60 -0.44 -0.55 8.53 8.13 1sv1A2 ASN 30 HA 0.04 -0.02 0.46 -0.75 4.76 4.49 1sv1A2 ASN 30 HB2 0.01 -0.28 0.21 -0.04 2.88 2.77 1sv1A2 ASN 30 HB3 0.00 0.04 0.28 -0.04 2.79 3.06 1sv1A2 ASN 30 HD21 -0.07 -0.10 0.04 -0.04 7.03 6.85 1sv1A2 ASN 30 HD22 -0.07 1.17 0.24 -0.04 7.74 9.03 1sv1A2 THR 31 H 0.02 0.03 0.24 -0.55 8.28 8.02 1sv1A2 THR 31 HA 0.00 0.25 0.73 -0.75 4.39 4.62 1sv1A2 THR 31 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1sv1A2 THR 31 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1sv1A2 ASP 32 H 0.00 -0.18 0.11 -0.55 8.40 7.78 1sv1A2 ASP 32 HA -0.01 0.28 0.87 -0.75 4.63 5.01 1sv1A2 ASP 32 HB2 0.00 -0.06 0.03 -0.04 2.71 2.64 1sv1A2 ASP 32 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1sv1A2 ALA 33 H -0.00 -0.16 0.08 -0.55 8.40 7.77 1sv1A2 ALA 33 HA -0.01 0.05 0.42 -0.75 4.34 4.05 1sv1A2 ALA 33 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1sv1A2 LYS 34 H -0.01 0.15 0.11 -0.55 8.42 8.12 1sv1A2 LYS 34 HA -0.02 0.22 0.70 -0.75 4.32 4.46 1sv1A2 LYS 34 HB2 -0.01 -0.01 0.24 -0.04 1.87 2.05 1sv1A2 LYS 34 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 1sv1A2 LYS 34 HG2 -0.01 0.09 -0.03 -0.04 1.46 1.47 1sv1A2 LYS 34 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 1sv1A2 LYS 34 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1sv1A2 LYS 34 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 1sv1A2 LYS 34 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1sv1A2 LYS 34 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1sv1A2 VAL 35 H -0.05 0.55 0.02 -0.55 8.24 8.21 1sv1A2 VAL 35 HA -0.03 0.05 0.28 -0.75 4.13 3.67 1sv1A2 VAL 35 HB -0.07 0.00 -0.01 -0.04 2.12 2.00 1sv1A2 VAL 35 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.87 1sv1A2 VAL 35 HG23 -0.12 0.05 -0.00 -0.04 0.95 0.83 1sv1A2 ASN 36 H -0.02 0.16 -0.32 -0.55 8.53 7.81 1sv1A2 ASN 36 HA -0.00 0.08 0.33 -0.75 4.76 4.41 1sv1A2 ASN 36 HB2 0.02 0.06 0.07 -0.04 2.88 2.99 1sv1A2 ASN 36 HB3 0.00 0.01 -0.00 -0.04 2.79 2.76 1sv1A2 ASN 36 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1sv1A2 ASN 36 HD22 0.05 0.04 -0.04 -0.04 7.74 7.75 1sv1A2 GLU 37 H -0.01 0.42 -0.37 -0.55 8.60 8.09 1sv1A2 GLU 37 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1sv1A2 GLU 37 HB2 -0.01 0.16 0.13 -0.04 2.09 2.34 1sv1A2 GLU 37 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1sv1A2 GLU 37 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 1sv1A2 GLU 37 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.31 1sv1A2 ARG 38 H -0.02 0.27 -0.19 -0.55 8.46 7.98 1sv1A2 ARG 38 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1sv1A2 ARG 38 HB2 -0.03 0.11 0.16 -0.04 1.90 2.10 1sv1A2 ARG 38 HB3 -0.01 0.03 0.00 -0.04 1.80 1.78 1sv1A2 ARG 38 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 1sv1A2 ARG 38 HG3 -0.02 0.02 -0.12 -0.04 1.67 1.51 1sv1A2 ARG 38 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 1sv1A2 ARG 38 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1sv1A2 ILE 39 H -0.04 0.77 -0.02 -0.55 8.25 8.41 1sv1A2 ILE 39 HA -0.03 0.03 0.45 -0.75 4.18 3.88 1sv1A2 ILE 39 HB -0.20 0.05 0.11 -0.04 1.89 1.81 1sv1A2 ILE 39 HG12 -0.06 -0.00 -0.02 -0.04 1.49 1.37 1sv1A2 ILE 39 HG13 -0.05 0.06 -0.01 -0.04 1.21 1.16 1sv1A2 ILE 39 HG23 -0.54 -0.01 -0.02 -0.04 0.93 0.32 1sv1A2 ILE 39 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1sv1A2 ASP 40 H -0.08 0.91 -0.06 -0.55 8.40 8.63 1sv1A2 ASP 40 HA -0.10 0.00 0.41 -0.75 4.63 4.19 1sv1A2 ASP 40 HB2 -0.04 0.05 0.09 -0.04 2.71 2.77 1sv1A2 ASP 40 HB3 -0.02 0.02 0.15 -0.04 2.70 2.81 1sv1A2 GLU 41 H 0.01 0.58 -0.31 -0.55 8.60 8.33 1sv1A2 GLU 41 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1sv1A2 GLU 41 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 1sv1A2 GLU 41 HB3 0.07 0.09 0.15 -0.04 1.99 2.26 1sv1A2 GLU 41 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1sv1A2 GLU 41 HG3 0.03 -0.05 -0.11 -0.04 2.34 2.17 1sv1A2 PHE 42 H 0.18 0.55 -0.16 -0.55 8.34 8.35 1sv1A2 PHE 42 HA 0.05 -0.00 0.43 -0.75 4.62 4.35 1sv1A2 PHE 42 HB2 0.07 0.04 0.04 -0.04 3.15 3.25 1sv1A2 PHE 42 HB3 0.04 0.06 0.15 -0.04 3.06 3.27 1sv1A2 PHE 42 HD2 0.13 0.05 -0.18 -0.04 7.28 7.25 1sv1A2 PHE 42 HE2 0.10 0.00 -0.10 -0.04 7.38 7.33 1sv1A2 PHE 42 HZ 0.01 -0.05 -0.08 -0.04 7.32 7.16 1sv1A2 VAL 43 H 0.18 0.90 -0.03 -0.55 8.24 8.73 1sv1A2 VAL 43 HA 0.23 -0.03 0.38 -0.75 4.13 3.95 1sv1A2 VAL 43 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1sv1A2 VAL 43 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1sv1A2 VAL 43 HG23 -0.03 -0.08 -0.07 -0.04 0.95 0.73 1sv1A2 SER 44 H 0.01 0.66 -0.16 -0.55 8.46 8.43 1sv1A2 SER 44 HA -0.00 0.03 0.43 -0.75 4.49 4.20 1sv1A2 SER 44 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 1sv1A2 SER 44 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.84 1sv1A2 LYS 45 H -0.02 0.53 -0.08 -0.55 8.42 8.30 1sv1A2 LYS 45 HA 0.04 0.01 0.44 -0.75 4.32 4.07 1sv1A2 LYS 45 HB2 -0.11 0.13 0.16 -0.04 1.87 2.01 1sv1A2 LYS 45 HB3 -0.06 -0.07 0.01 -0.04 1.79 1.63 1sv1A2 LYS 45 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.37 1sv1A2 LYS 45 HG3 -0.03 0.15 0.12 -0.04 1.46 1.66 1sv1A2 LYS 45 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1sv1A2 LYS 45 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 1sv1A2 LYS 45 HE2 -0.02 0.16 -0.08 -0.04 2.99 3.01 1sv1A2 LYS 45 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1sv1A2 ALA 46 H -0.18 0.67 -0.18 -0.55 8.40 8.17 1sv1A2 ALA 46 HA -0.16 -0.06 0.34 -0.75 4.34 3.71 1sv1A2 ALA 46 HB3 -0.28 0.02 0.06 -0.04 1.41 1.16 1sv1A2 PHE 47 H 0.14 0.46 -0.30 -0.55 8.34 8.08 1sv1A2 PHE 47 HA 0.00 0.03 0.39 -0.75 4.62 4.29 1sv1A2 PHE 47 HB2 -0.29 0.04 0.13 -0.04 3.15 2.98 1sv1A2 PHE 47 HB3 -0.07 0.09 0.21 -0.04 3.06 3.25 1sv1A2 PHE 47 HD2 -0.83 -0.01 -0.17 -0.04 7.28 6.22 1sv1A2 PHE 47 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1sv1A2 PHE 47 HZ 0.00 0.04 0.00 -0.04 7.32 7.33 1sv1A2 PHE 48 H 0.39 0.53 0.02 -0.55 8.34 8.72 1sv1A2 PHE 48 HA 0.12 0.04 0.42 -0.75 4.62 4.45 1sv1A2 PHE 48 HB2 0.12 0.04 0.15 -0.04 3.15 3.42 1sv1A2 PHE 48 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 1sv1A2 PHE 48 HD2 0.06 0.01 -0.12 -0.04 7.28 7.19 1sv1A2 PHE 48 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1sv1A2 PHE 48 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.27 1sv1A2 ALA 49 H 0.14 0.69 -0.19 -0.55 8.40 8.49 1sv1A2 ALA 49 HA 0.04 0.03 0.42 -0.75 4.34 4.07 1sv1A2 ALA 49 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1sv1A2 ASP 50 H -0.15 0.33 -1.19 -0.55 8.40 6.84 1sv1A2 ASP 50 HA -0.16 0.10 0.28 -0.75 4.63 4.09 1sv1A2 ASP 50 HB2 -0.17 0.05 -0.10 -0.04 2.71 2.45 1sv1A2 ASP 50 HB3 -0.09 0.03 0.06 -0.04 2.70 2.66 1sv1A2 ILE 51 H -0.02 0.60 -0.28 -0.55 8.25 8.00 1sv1A2 ILE 51 HA -0.02 -0.02 0.58 -0.75 4.18 3.97 1sv1A2 ILE 51 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1sv1A2 ILE 51 HG12 -0.03 0.20 -0.16 -0.04 1.49 1.46 1sv1A2 ILE 51 HG13 -0.08 -0.05 -0.02 -0.04 1.21 1.02 1sv1A2 ILE 51 HG23 0.01 -0.05 -0.13 -0.04 0.93 0.72 1sv1A2 ILE 51 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 1sv1A2 SER 52 H -0.02 0.11 0.22 -0.55 8.46 8.22 1sv1A2 SER 52 HA -0.05 0.20 0.50 -0.75 4.49 4.39 1sv1A2 SER 52 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 1sv1A2 SER 52 HB3 -0.04 -0.11 0.15 -0.04 3.93 3.89 1sv1A2 VAL 53 H -0.03 0.23 0.16 -0.55 8.24 8.05 1sv1A2 VAL 53 HA 0.08 0.14 0.38 -0.75 4.13 3.97 1sv1A2 VAL 53 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 1sv1A2 VAL 53 HG13 0.03 -0.00 0.00 -0.04 0.97 0.96 1sv1A2 VAL 53 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 1sv1A2 SER 54 H -0.01 0.11 -0.25 -0.55 8.46 7.77 1sv1A2 SER 54 HA -0.00 0.09 0.33 -0.75 4.49 4.15 1sv1A2 SER 54 HB2 -0.01 0.06 0.00 -0.04 3.95 3.96 1sv1A2 SER 54 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1sv1A2 GLN 55 H 0.01 0.24 -0.23 -0.55 8.47 7.95 1sv1A2 GLN 55 HA 0.00 0.01 0.41 -0.75 4.36 4.04 1sv1A2 GLN 55 HB2 0.03 0.15 0.09 -0.04 2.15 2.38 1sv1A2 GLN 55 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 1sv1A2 GLN 55 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1sv1A2 GLN 55 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1sv1A2 GLN 55 HE21 -0.00 -0.07 0.09 -0.04 6.97 6.94 1sv1A2 GLN 55 HE22 -0.01 0.08 0.03 -0.04 7.69 7.76 1sv1A2 VAL 56 H 0.06 0.26 -0.32 -0.55 8.24 7.69 1sv1A2 VAL 56 HA -0.02 0.01 0.35 -0.75 4.13 3.72 1sv1A2 VAL 56 HB 0.05 0.10 0.14 -0.04 2.12 2.37 1sv1A2 VAL 56 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1sv1A2 VAL 56 HG23 0.26 0.03 -0.00 -0.04 0.95 1.19 1sv1A2 LEU 57 H 0.00 0.74 -0.15 -0.55 8.37 8.42 1sv1A2 LEU 57 HA -0.01 0.03 0.44 -0.75 4.35 4.05 1sv1A2 LEU 57 HB2 0.00 0.08 0.20 -0.04 1.64 1.89 1sv1A2 LEU 57 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 1sv1A2 LEU 57 HG 0.00 0.14 -0.08 -0.04 1.64 1.67 1sv1A2 LEU 57 HD13 0.00 -0.07 -0.30 -0.04 0.93 0.52 1sv1A2 LEU 57 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1sv1A2 GLU 58 H -0.00 1.27 0.24 -0.55 8.60 9.56 1sv1A2 GLU 58 HA 0.01 0.02 0.47 -0.75 4.29 4.03 1sv1A2 GLU 58 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1sv1A2 GLU 58 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.92 1sv1A2 GLU 58 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1sv1A2 GLU 58 HG3 -0.00 -0.00 -0.10 -0.04 2.34 2.20 1sv1A2 ILE 59 H -0.02 1.01 0.10 -0.55 8.25 8.80 1sv1A2 ILE 59 HA -0.03 -0.03 0.39 -0.75 4.18 3.76 1sv1A2 ILE 59 HB -0.11 0.13 0.09 -0.04 1.89 1.96 1sv1A2 ILE 59 HG12 -0.00 -0.06 0.03 -0.04 1.49 1.42 1sv1A2 ILE 59 HG13 -0.00 -0.00 0.12 -0.04 1.21 1.28 1sv1A2 ILE 59 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1sv1A2 ILE 59 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 1sv1A2 HIS 60 H -0.05 0.42 -0.44 -0.55 8.41 7.80 1sv1A2 HIS 60 HA -0.12 -0.01 0.41 -0.75 4.63 4.16 1sv1A2 HIS 60 HB2 -0.25 0.23 0.20 -0.04 3.26 3.40 1sv1A2 HIS 60 HB3 -0.06 0.11 0.15 -0.04 3.20 3.36 1sv1A2 HIS 60 HD2 0.06 0.00 -0.16 -0.04 6.97 6.83 1sv1A2 HIS 60 HE1 0.21 -0.08 0.10 -0.04 7.75 7.94 1sv1A2 VAL 61 H 0.05 0.48 -0.13 -0.55 8.24 8.10 1sv1A2 VAL 61 HA 0.02 -0.02 0.38 -0.75 4.13 3.76 1sv1A2 VAL 61 HB 0.01 0.13 0.17 -0.04 2.12 2.39 1sv1A2 VAL 61 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.88 1sv1A2 VAL 61 HG23 0.06 0.04 0.08 -0.04 0.95 1.09 1sv1A2 GLU 62 H -0.04 0.49 -0.26 -0.55 8.60 8.25 1sv1A2 GLU 62 HA -0.04 0.03 0.44 -0.75 4.29 3.96 1sv1A2 GLU 62 HB2 -0.05 0.14 0.17 -0.04 2.09 2.32 1sv1A2 GLU 62 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1sv1A2 GLU 62 HG2 -0.02 0.22 0.07 -0.04 2.34 2.58 1sv1A2 GLU 62 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.23 1sv1A2 LEU 63 H -0.10 0.55 -0.01 -0.55 8.37 8.26 1sv1A2 LEU 63 HA -0.19 0.03 0.48 -0.75 4.35 3.92 1sv1A2 LEU 63 HB2 -0.05 0.04 0.13 -0.04 1.64 1.72 1sv1A2 LEU 63 HB3 -0.11 0.07 0.15 -0.04 1.64 1.71 1sv1A2 LEU 63 HG -0.14 -0.07 -0.09 -0.04 1.64 1.30 1sv1A2 LEU 63 HD13 -0.20 -0.00 0.04 -0.04 0.93 0.73 1sv1A2 LEU 63 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1sv1A2 MET 64 H -0.20 0.84 -0.07 -0.55 8.47 8.50 1sv1A2 MET 64 HA 0.06 -0.03 0.44 -0.75 4.52 4.23 1sv1A2 MET 64 HB2 -0.09 0.14 0.16 -0.04 2.15 2.32 1sv1A2 MET 64 HB3 0.08 -0.06 0.00 -0.04 2.03 2.01 1sv1A2 MET 64 HG2 -0.10 -0.02 -0.09 -0.04 2.63 2.38 1sv1A2 MET 64 HG3 0.16 -0.09 0.05 -0.04 2.56 2.64 1sv1A2 MET 64 HE3 -0.41 -0.04 -0.19 -0.04 2.10 1.43 1sv1A2 ASP 65 H -0.04 0.57 -0.28 -0.55 8.40 8.10 1sv1A2 ASP 65 HA 0.02 -0.03 0.44 -0.75 4.63 4.31 1sv1A2 ASP 65 HB2 -0.01 0.15 0.19 -0.04 2.71 3.00 1sv1A2 ASP 65 HB3 -0.04 0.15 0.12 -0.04 2.70 2.88 1sv1A2 THR 66 H -0.13 0.36 -0.39 -0.55 8.28 7.57 1sv1A2 THR 66 HA -0.13 0.01 0.42 -0.75 4.39 3.94 1sv1A2 THR 66 HB -0.58 0.19 0.21 -0.04 4.32 4.09 1sv1A2 THR 66 HG23 -0.31 -0.03 0.01 -0.04 1.22 0.86 1sv1A2 PHE 67 H -0.13 0.45 -0.11 -0.55 8.34 8.00 1sv1A2 PHE 67 HA 0.04 0.06 0.51 -0.75 4.62 4.47 1sv1A2 PHE 67 HB2 0.14 0.09 0.18 -0.04 3.15 3.51 1sv1A2 PHE 67 HB3 0.26 -0.06 -0.01 -0.04 3.06 3.21 1sv1A2 PHE 67 HD2 -0.26 -0.00 -0.02 -0.04 7.28 6.95 1sv1A2 PHE 67 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.09 1sv1A2 PHE 67 HZ -0.10 0.00 -0.02 -0.04 7.32 7.16 1sv1A2 SER 68 H 0.19 0.64 0.02 -0.55 8.46 8.77 1sv1A2 SER 68 HA 0.13 0.01 0.46 -0.75 4.49 4.34 1sv1A2 SER 68 HB2 0.06 0.05 0.13 -0.04 3.95 4.15 1sv1A2 SER 68 HB3 0.08 -0.03 0.11 -0.04 3.93 4.04 1sv1A2 LYS 69 H 0.04 0.59 -0.14 -0.55 8.42 8.36 1sv1A2 LYS 69 HA 0.03 0.01 0.44 -0.75 4.32 4.05 1sv1A2 LYS 69 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1sv1A2 LYS 69 HB3 -0.01 0.11 0.12 -0.04 1.79 1.96 1sv1A2 LYS 69 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 1sv1A2 LYS 69 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 1sv1A2 LYS 69 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1sv1A2 LYS 69 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1sv1A2 LYS 69 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1sv1A2 LYS 69 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 1sv1A2 GLN 70 H 0.04 0.33 -0.38 -0.55 8.47 7.92 1sv1A2 GLN 70 HA 0.03 -0.01 0.46 -0.75 4.36 4.08 1sv1A2 GLN 70 HB2 0.05 0.25 0.35 -0.04 2.15 2.77 1sv1A2 GLN 70 HB3 0.13 -0.03 0.02 -0.04 2.02 2.10 1sv1A2 GLN 70 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 1sv1A2 GLN 70 HG3 0.03 -0.06 0.09 -0.04 2.39 2.41 1sv1A2 GLN 70 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.89 1sv1A2 GLN 70 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1sv1A2 LEU 71 H 0.10 0.69 -0.11 -0.55 8.37 8.51 1sv1A2 LEU 71 HA 0.07 -0.10 0.44 -0.75 4.35 4.00 1sv1A2 LEU 71 HB2 0.08 0.13 0.31 -0.04 1.64 2.11 1sv1A2 LEU 71 HB3 0.05 0.46 0.15 -0.04 1.64 2.26 1sv1A2 LEU 71 HG 0.06 -0.03 -0.13 -0.04 1.64 1.50 1sv1A2 LEU 71 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.99 1sv1A2 LEU 71 HD23 0.12 -0.06 -0.13 -0.04 0.89 0.79 1sv1A2 LYS 72 H 0.04 0.39 -0.21 -0.55 8.42 8.09 1sv1A2 LYS 72 HA 0.02 0.03 0.41 -0.75 4.32 4.04 1sv1A2 LYS 72 HB2 0.02 0.15 0.19 -0.04 1.87 2.19 1sv1A2 LYS 72 HB3 0.02 -0.05 0.04 -0.04 1.79 1.75 1sv1A2 LYS 72 HG2 0.02 -0.04 0.04 -0.04 1.46 1.45 1sv1A2 LYS 72 HG3 0.03 0.19 0.13 -0.04 1.46 1.77 1sv1A2 LYS 72 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 1sv1A2 LYS 72 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1sv1A2 LYS 72 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1sv1A2 LYS 72 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.93 1sv1A2 LEU 73 H 0.03 0.41 -0.08 -0.55 8.37 8.18 1sv1A2 LEU 73 HA 0.01 0.04 0.51 -0.75 4.35 4.16 1sv1A2 LEU 73 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 1sv1A2 LEU 73 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1sv1A2 LEU 73 HG 0.01 0.12 0.10 -0.04 1.64 1.84 1sv1A2 LEU 73 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.86 1sv1A2 LEU 73 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1sv1A2 GLU 74 H 0.03 1.11 0.10 -0.55 8.60 9.30 1sv1A2 GLU 74 HA 0.03 -0.00 0.44 -0.75 4.29 4.00 1sv1A2 GLU 74 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 1sv1A2 GLU 74 HB3 0.04 -0.09 0.01 -0.04 1.99 1.91 1sv1A2 GLU 74 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1sv1A2 GLU 74 HG3 0.05 0.10 0.10 -0.04 2.34 2.54 1sv1A2 GLY 75 H 0.03 0.39 -0.49 -0.55 8.43 7.81 1sv1A2 GLY 75 HA2 0.02 0.05 0.27 -0.51 4.01 3.83 1sv1A2 GLY 75 HA3 0.01 0.05 0.55 -0.51 4.01 4.11 1sv1A2 ARG 76 H 0.03 0.39 0.01 -0.55 8.46 8.33 1sv1A2 ARG 76 HA 0.01 0.09 0.89 -0.75 4.34 4.59 1sv1A2 ARG 76 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 1sv1A2 ARG 76 HB3 0.02 -0.10 -0.06 -0.04 1.80 1.62 1sv1A2 ARG 76 HG2 0.02 0.04 -0.14 -0.04 1.67 1.54 1sv1A2 ARG 76 HG3 0.03 0.12 -0.39 -0.04 1.67 1.38 1sv1A2 ARG 76 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1sv1A2 ARG 76 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1sv1A2 SER 77 H 0.00 0.18 0.09 -0.55 8.46 8.18 1sv1A2 SER 77 HA 0.00 0.09 0.27 -0.75 4.49 4.11 1sv1A2 SER 77 HB2 -0.01 0.13 0.16 -0.04 3.95 4.20 1sv1A2 SER 77 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.92 1sv1A2 GLU 78 H -0.01 -0.28 0.25 -0.55 8.60 8.01 1sv1A2 GLU 78 HA 0.03 0.12 0.36 -0.75 4.29 4.05 1sv1A2 GLU 78 HB2 0.03 -0.06 0.14 -0.04 2.09 2.15 1sv1A2 GLU 78 HB3 0.03 0.37 0.40 -0.04 1.99 2.74 1sv1A2 GLU 78 HG2 0.01 -0.14 -0.73 -0.04 2.34 1.43 1sv1A2 GLU 78 HG3 0.01 -0.05 -0.24 -0.04 2.34 2.01 1sv1A2 ASP 79 H -0.02 -0.08 0.23 -0.55 8.40 7.98 1sv1A2 ASP 79 HA -0.02 0.16 0.46 -0.75 4.63 4.48 1sv1A2 ASP 79 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.75 1sv1A2 ASP 79 HB3 -0.03 0.07 0.08 -0.04 2.70 2.78 1sv1A2 ILE 80 H -0.06 0.05 -0.22 -0.55 8.25 7.47 1sv1A2 ILE 80 HA -0.11 0.08 0.34 -0.75 4.18 3.73 1sv1A2 ILE 80 HB -0.09 0.02 0.05 -0.04 1.89 1.83 1sv1A2 ILE 80 HG12 -0.14 0.06 -0.08 -0.04 1.49 1.29 1sv1A2 ILE 80 HG13 -0.14 -0.10 0.14 -0.04 1.21 1.07 1sv1A2 ILE 80 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.64 1sv1A2 ILE 80 HD13 -0.10 0.02 0.01 -0.04 0.88 0.77 1sv1A2 LEU 81 H -0.11 0.39 -0.84 -0.55 8.37 7.26 1sv1A2 LEU 81 HA -0.56 0.01 0.33 -0.75 4.35 3.38 1sv1A2 LEU 81 HB2 -0.00 0.37 0.18 -0.04 1.64 2.15 1sv1A2 LEU 81 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1sv1A2 LEU 81 HG 0.25 -0.10 0.12 -0.04 1.64 1.87 1sv1A2 LEU 81 HD13 0.29 -0.01 0.03 -0.04 0.93 1.19 1sv1A2 LEU 81 HD23 0.11 0.00 0.02 -0.04 0.89 0.98 1sv1A2 LEU 82 H -0.12 0.63 -0.37 -0.55 8.37 7.97 1sv1A2 LEU 82 HA -0.03 0.02 0.39 -0.75 4.35 3.98 1sv1A2 LEU 82 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 1sv1A2 LEU 82 HB3 -0.04 0.19 0.16 -0.04 1.64 1.91 1sv1A2 LEU 82 HG 0.01 -0.03 -0.45 -0.04 1.64 1.12 1sv1A2 LEU 82 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1sv1A2 LEU 82 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1sv1A2 ASP 83 H -0.19 0.52 -0.17 -0.55 8.40 8.01 1sv1A2 ASP 83 HA -0.16 0.04 0.40 -0.75 4.63 4.15 1sv1A2 ASP 83 HB2 -0.29 0.02 0.05 -0.04 2.71 2.46 1sv1A2 ASP 83 HB3 0.28 0.01 0.14 -0.04 2.70 3.08 1sv1A2 TYR 84 H -0.52 0.34 -0.24 -0.55 8.29 7.32 1sv1A2 TYR 84 HA 0.06 0.05 0.46 -0.75 4.56 4.38 1sv1A2 TYR 84 HB2 0.15 0.14 0.14 -0.04 3.06 3.45 1sv1A2 TYR 84 HB3 0.12 -0.02 0.08 -0.04 2.98 3.12 1sv1A2 TYR 84 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1sv1A2 TYR 84 HE2 -0.17 0.02 -0.07 -0.04 6.85 6.58 1sv1A2 ARG 85 H 0.08 0.38 -0.19 -0.55 8.46 8.18 1sv1A2 ARG 85 HA 0.05 0.03 0.47 -0.75 4.34 4.13 1sv1A2 ARG 85 HB2 0.01 0.15 0.23 -0.04 1.90 2.25 1sv1A2 ARG 85 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1sv1A2 ARG 85 HG2 0.12 -0.02 0.01 -0.04 1.67 1.73 1sv1A2 ARG 85 HG3 0.10 0.16 0.02 -0.04 1.67 1.91 1sv1A2 ARG 85 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 1sv1A2 ARG 85 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.18 1sv1A2 LEU 86 H -0.08 0.83 0.00 -0.55 8.37 8.58 1sv1A2 LEU 86 HA -0.06 0.02 0.46 -0.75 4.35 4.01 1sv1A2 LEU 86 HB2 -0.23 0.05 0.20 -0.04 1.64 1.62 1sv1A2 LEU 86 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.50 1sv1A2 LEU 86 HG -0.03 0.08 0.00 -0.04 1.64 1.65 1sv1A2 LEU 86 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1sv1A2 LEU 86 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1sv1A2 THR 87 H -0.28 0.98 -0.00 -0.55 8.28 8.43 1sv1A2 THR 87 HA -0.34 0.00 0.42 -0.75 4.39 3.72 1sv1A2 THR 87 HB -0.09 0.01 0.16 -0.04 4.32 4.37 1sv1A2 THR 87 HG23 -0.31 -0.02 -0.10 -0.04 1.22 0.75 1sv1A2 LEU 88 H -0.18 0.70 -0.22 -0.55 8.37 8.12 1sv1A2 LEU 88 HA -0.15 0.00 0.43 -0.75 4.35 3.88 1sv1A2 LEU 88 HB2 -1.67 0.10 0.16 -0.04 1.64 0.19 1sv1A2 LEU 88 HB3 -0.33 0.05 0.22 -0.04 1.64 1.54 1sv1A2 LEU 88 HG -0.47 -0.02 0.02 -0.04 1.64 1.13 1sv1A2 LEU 88 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.56 1sv1A2 LEU 88 HD23 -0.21 -0.03 0.01 -0.04 0.89 0.63 1sv1A2 ILE 89 H -0.10 0.69 -0.08 -0.55 8.25 8.21 1sv1A2 ILE 89 HA -0.03 -0.01 0.43 -0.75 4.18 3.82 1sv1A2 ILE 89 HB -0.03 0.07 0.19 -0.04 1.89 2.09 1sv1A2 ILE 89 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.40 1sv1A2 ILE 89 HG13 -0.05 0.18 0.16 -0.04 1.21 1.46 1sv1A2 ILE 89 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1sv1A2 ILE 89 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.77 1sv1A2 ASP 90 H -0.04 0.74 -0.12 -0.55 8.40 8.43 1sv1A2 ASP 90 HA 0.04 0.01 0.42 -0.75 4.63 4.34 1sv1A2 ASP 90 HB2 0.04 0.06 0.12 -0.04 2.71 2.90 1sv1A2 ASP 90 HB3 0.04 0.03 0.12 -0.04 2.70 2.85 1sv1A2 VAL 91 H -0.00 0.67 -0.21 -0.55 8.24 8.14 1sv1A2 VAL 91 HA 0.10 -0.01 0.45 -0.75 4.13 3.91 1sv1A2 VAL 91 HB 0.05 0.10 0.22 -0.04 2.12 2.45 1sv1A2 VAL 91 HG13 -0.08 -0.04 -0.06 -0.04 0.97 0.75 1sv1A2 VAL 91 HG23 -0.11 -0.07 0.03 -0.04 0.95 0.76 1sv1A2 ILE 92 H 0.03 0.65 -0.08 -0.55 8.25 8.30 1sv1A2 ILE 92 HA 0.12 -0.02 0.40 -0.75 4.18 3.93 1sv1A2 ILE 92 HB 0.03 0.14 0.15 -0.04 1.89 2.17 1sv1A2 ILE 92 HG12 0.03 -0.11 0.02 -0.04 1.49 1.39 1sv1A2 ILE 92 HG13 -0.00 0.25 0.14 -0.04 1.21 1.56 1sv1A2 ILE 92 HG23 0.05 -0.03 -0.05 -0.04 0.93 0.86 1sv1A2 ILE 92 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 1sv1A2 ALA 93 H 0.06 0.50 -0.27 -0.55 8.40 8.14 1sv1A2 ALA 93 HA 0.07 -0.01 0.40 -0.75 4.34 4.04 1sv1A2 ALA 93 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1sv1A2 HIS 94 H 0.17 0.38 -0.42 -0.55 8.41 7.99 1sv1A2 HIS 94 HA 0.05 0.03 0.43 -0.75 4.63 4.38 1sv1A2 HIS 94 HB2 0.06 0.16 0.22 -0.04 3.26 3.66 1sv1A2 HIS 94 HB3 0.10 0.01 0.13 -0.04 3.20 3.40 1sv1A2 HIS 94 HD2 0.04 -0.02 -0.08 -0.04 6.97 6.86 1sv1A2 HIS 94 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 1sv1A2 LEU 95 H 0.26 0.51 0.02 -0.55 8.37 8.61 1sv1A2 LEU 95 HA 0.18 0.07 0.57 -0.75 4.35 4.42 1sv1A2 LEU 95 HB2 0.24 0.06 0.10 -0.04 1.64 2.00 1sv1A2 LEU 95 HB3 0.30 0.02 0.12 -0.04 1.64 2.05 1sv1A2 LEU 95 HG 0.51 0.00 -0.39 -0.04 1.64 1.72 1sv1A2 LEU 95 HD13 0.38 -0.01 -0.10 -0.04 0.93 1.16 1sv1A2 LEU 95 HD23 0.23 0.02 0.16 -0.04 0.89 1.26 1sv1A2 CYS 96 H 0.22 0.71 -0.04 -0.55 8.50 8.84 1sv1A2 CYS 96 HA 0.34 -0.01 0.37 -0.75 4.58 4.53 1sv1A2 CYS 96 HB2 0.12 0.11 0.11 -0.04 2.97 3.27 1sv1A2 CYS 96 HB3 0.11 0.04 0.08 -0.04 2.97 3.16 1sv1A2 GLU 97 H 0.13 0.44 -0.52 -0.55 8.60 8.11 1sv1A2 GLU 97 HA 0.07 0.01 0.47 -0.75 4.29 4.09 1sv1A2 GLU 97 HB2 0.02 0.11 0.16 -0.04 2.09 2.33 1sv1A2 GLU 97 HB3 0.02 0.16 0.14 -0.04 1.99 2.28 1sv1A2 GLU 97 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1sv1A2 GLU 97 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1sv1A2 MET 98 H 0.11 0.34 -0.19 -0.55 8.47 8.18 1sv1A2 MET 98 HA -0.04 0.01 0.41 -0.75 4.52 4.15 1sv1A2 MET 98 HB2 -0.13 -0.06 0.09 -0.04 2.15 2.01 1sv1A2 MET 98 HB3 0.04 0.08 0.21 -0.04 2.03 2.32 1sv1A2 MET 98 HG2 -0.10 -0.08 0.08 -0.04 2.63 2.49 1sv1A2 MET 98 HG3 -0.26 0.16 0.01 -0.04 2.56 2.44 1sv1A2 MET 98 HE3 -0.26 -0.01 -0.06 -0.04 2.10 1.73 1sv1A2 TYR 99 H 0.22 0.54 -0.31 -0.55 8.29 8.19 1sv1A2 TYR 99 HA 0.30 0.04 0.41 -0.75 4.56 4.56 1sv1A2 TYR 99 HB2 0.12 0.19 0.16 -0.04 3.06 3.49 1sv1A2 TYR 99 HB3 0.13 -0.04 -0.03 -0.04 2.98 3.00 1sv1A2 TYR 99 HD2 0.20 0.04 -0.14 -0.04 7.15 7.21 1sv1A2 TYR 99 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.52 1sv1A2 ARG 100 H 0.18 0.35 -0.25 -0.55 8.46 8.19 1sv1A2 ARG 100 HA 0.10 -0.00 0.38 -0.75 4.34 4.07 1sv1A2 ARG 100 HB2 0.09 0.02 0.19 -0.04 1.90 2.15 1sv1A2 ARG 100 HB3 0.06 0.17 0.17 -0.04 1.80 2.15 1sv1A2 ARG 100 HG2 0.04 0.02 -0.04 -0.04 1.67 1.64 1sv1A2 ARG 100 HG3 0.05 -0.04 0.08 -0.04 1.67 1.71 1sv1A2 ARG 100 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 1sv1A2 ARG 100 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1sv1A2 ARG 101 H 0.04 0.42 -0.32 -0.55 8.46 8.04 1sv1A2 ARG 101 HA 0.01 0.05 0.49 -0.75 4.34 4.13 1sv1A2 ARG 101 HB2 -0.05 0.14 0.10 -0.04 1.90 2.05 1sv1A2 ARG 101 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 1sv1A2 ARG 101 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.58 1sv1A2 ARG 101 HG3 0.00 0.23 0.03 -0.04 1.67 1.90 1sv1A2 ARG 101 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1sv1A2 ARG 101 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1sv1A2 SER 102 H 0.03 0.31 -0.42 -0.55 8.46 7.84 1sv1A2 SER 102 HA -0.01 0.02 0.52 -0.75 4.49 4.27 1sv1A2 SER 102 HB2 0.09 -0.10 0.16 -0.04 3.95 4.06 1sv1A2 SER 102 HB3 -0.16 0.06 0.13 -0.04 3.93 3.92 1sv1A2 ILE 103 H 0.06 0.24 -0.85 -0.55 8.25 7.15 1sv1A2 ILE 103 HA 0.07 0.14 0.87 -0.75 4.18 4.51 1sv1A2 ILE 103 HB 0.05 -0.01 0.16 -0.04 1.89 2.06 1sv1A2 ILE 103 HG12 0.14 0.01 -0.25 -0.04 1.49 1.35 1sv1A2 ILE 103 HG13 0.10 0.08 0.18 -0.04 1.21 1.53 1sv1A2 ILE 103 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 1sv1A2 ILE 103 HD13 0.09 -0.07 -0.11 -0.04 0.88 0.75 1sv1A2 PRO 104 HA 0.02 0.07 0.49 -0.51 4.44 4.51 1sv1A2 PRO 104 HB2 0.02 -0.03 -0.04 -0.04 2.28 2.18 1sv1A2 PRO 104 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 1sv1A2 PRO 104 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 1sv1A2 PRO 104 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1sv1A2 PRO 104 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1sv1A2 PRO 104 HD3 0.05 0.38 -0.01 -0.04 3.65 4.03 1sv1A2 ARG 105 H 0.02 0.21 0.20 -0.55 8.46 8.33 1sv1A2 ARG 105 HA 0.02 0.12 0.93 -0.75 4.34 4.66 1sv1A2 ARG 105 HB2 0.01 -0.01 0.07 -0.04 1.90 1.94 1sv1A2 ARG 105 HB3 0.01 0.01 0.02 -0.04 1.80 1.81 1sv1A2 ARG 105 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 1sv1A2 ARG 105 HG3 0.02 0.18 -0.36 -0.04 1.67 1.47 1sv1A2 ARG 105 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1sv1A2 ARG 105 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 1sv1A2 GLU 106 H 0.01 0.10 0.12 -0.55 8.60 8.29 1sv1A2 GLU 106 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1sv1A2 GLU 106 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1sv1A2 GLU 106 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1sv1A2 GLU 106 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1sv1A2 GLU 106 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1sv1A2 VAL 107 H 0.01 0.20 0.10 -0.55 8.24 8.00 1sv1A2 VAL 107 HA 0.01 0.10 0.27 -0.75 4.13 3.75 1sv1A2 VAL 107 HB 0.01 0.23 -0.27 -0.04 2.12 2.04 1sv1A2 VAL 107 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 1sv1A2 VAL 107 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95