============================================================================= 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 -5.386 -4.857 -6.658 -99.200 -91.000 TYR 28 0.840 -1.380 2.491 -12.948 -99.200 -91.000 PHE 29 1.000 1.110 0.386 -17.031 -99.200 -91.000 PHE 42 1.000 -10.306 -2.789 -4.485 -99.200 -91.000 PHE 47 1.000 -16.728 4.317 3.386 -99.200 -91.000 PHE 48 1.000 -22.600 -0.595 1.039 -99.200 -91.000 HIS 60 0.900 0.155 -5.793 -4.859 -99.200 -91.000 PHE 67 1.000 -0.181 -9.016 -12.998 -99.200 -91.000 TYR 84 0.840 1.540 -6.004 -11.849 -99.200 -91.000 HIS 94 0.900 -9.284 7.831 -5.519 -99.200 -91.000 TYR 99 0.840 -12.108 3.174 4.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sv1A12 ALA 1 HA -0.03 -0.01 0.17 -0.75 4.34 3.72 1sv1A12 ALA 1 HB3 -0.02 0.00 0.12 -0.04 1.41 1.46 1sv1A12 MET 2 H -0.02 0.19 0.13 -0.55 8.47 8.23 1sv1A12 MET 2 HA -0.00 0.11 0.50 -0.75 4.52 4.37 1sv1A12 MET 2 HB2 0.00 -0.12 0.17 -0.04 2.15 2.16 1sv1A12 MET 2 HB3 -0.02 0.15 -0.23 -0.04 2.03 1.88 1sv1A12 MET 2 HG2 -0.01 0.31 -0.30 -0.04 2.63 2.59 1sv1A12 MET 2 HG3 -0.02 -0.02 -0.06 -0.04 2.56 2.41 1sv1A12 MET 2 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 1sv1A12 ALA 3 H 0.01 0.11 0.11 -0.55 8.40 8.09 1sv1A12 ALA 3 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1sv1A12 ALA 3 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1sv1A12 ARG 4 H 0.00 0.08 0.15 -0.55 8.46 8.14 1sv1A12 ARG 4 HA -0.00 0.04 0.36 -0.75 4.34 3.98 1sv1A12 ARG 4 HB2 -0.00 0.01 0.16 -0.04 1.90 2.03 1sv1A12 ARG 4 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 1sv1A12 ARG 4 HG2 -0.00 -0.03 -0.28 -0.04 1.67 1.31 1sv1A12 ARG 4 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 1sv1A12 ARG 4 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1sv1A12 ARG 4 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1sv1A12 MET 5 H -0.01 0.08 0.16 -0.55 8.47 8.15 1sv1A12 MET 5 HA -0.00 0.01 0.66 -0.75 4.52 4.44 1sv1A12 MET 5 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 1sv1A12 MET 5 HB3 -0.02 0.00 -0.03 -0.04 2.03 1.95 1sv1A12 MET 5 HG2 -0.01 0.12 -0.01 -0.04 2.63 2.69 1sv1A12 MET 5 HG3 -0.03 0.00 -0.00 -0.04 2.56 2.49 1sv1A12 MET 5 HE3 -0.01 0.07 -0.01 -0.04 2.10 2.11 1sv1A12 SER 6 H 0.00 0.10 0.23 -0.55 8.46 8.24 1sv1A12 SER 6 HA -0.00 0.23 0.71 -0.75 4.49 4.68 1sv1A12 SER 6 HB2 0.00 -0.29 0.09 -0.04 3.95 3.71 1sv1A12 SER 6 HB3 0.00 0.09 0.13 -0.04 3.93 4.10 1sv1A12 PRO 7 HA -0.01 0.20 0.54 -0.51 4.44 4.65 1sv1A12 PRO 7 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1sv1A12 PRO 7 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 1sv1A12 PRO 7 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1sv1A12 PRO 7 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 1sv1A12 PRO 7 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1sv1A12 PRO 7 HD3 -0.00 0.27 0.25 -0.04 3.65 4.13 1sv1A12 ALA 8 H 0.00 0.19 -0.01 -0.55 8.40 8.03 1sv1A12 ALA 8 HA 0.00 0.12 0.45 -0.75 4.34 4.15 1sv1A12 ALA 8 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1sv1A12 ASP 9 H 0.01 0.14 -0.20 -0.55 8.40 7.79 1sv1A12 ASP 9 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1sv1A12 ASP 9 HB2 0.01 0.10 0.05 -0.04 2.71 2.83 1sv1A12 ASP 9 HB3 0.03 0.07 -0.01 -0.04 2.70 2.74 1sv1A12 LYS 10 H 0.00 0.15 -0.53 -0.55 8.42 7.49 1sv1A12 LYS 10 HA 0.00 0.09 0.39 -0.75 4.32 4.04 1sv1A12 LYS 10 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1sv1A12 LYS 10 HB3 -0.01 0.23 0.18 -0.04 1.79 2.15 1sv1A12 LYS 10 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 1sv1A12 LYS 10 HG3 -0.01 -0.10 -0.11 -0.04 1.46 1.19 1sv1A12 LYS 10 HD2 -0.02 -0.06 0.07 -0.04 1.69 1.64 1sv1A12 LYS 10 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1sv1A12 LYS 10 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 1sv1A12 LYS 10 HE3 -0.03 -0.11 0.00 -0.04 2.99 2.82 1sv1A12 ARG 11 H 0.00 0.45 -0.12 -0.55 8.46 8.24 1sv1A12 ARG 11 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1sv1A12 ARG 11 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 1sv1A12 ARG 11 HB3 0.01 0.10 0.22 -0.04 1.80 2.09 1sv1A12 ARG 11 HG2 0.00 0.00 -0.01 -0.04 1.67 1.63 1sv1A12 ARG 11 HG3 0.01 0.01 -0.24 -0.04 1.67 1.40 1sv1A12 ARG 11 HD2 0.01 -0.13 0.14 -0.04 3.22 3.20 1sv1A12 ARG 11 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 1sv1A12 LYS 12 H 0.01 0.76 -0.14 -0.55 8.42 8.49 1sv1A12 LYS 12 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 1sv1A12 LYS 12 HB2 0.01 -0.05 0.06 -0.04 1.87 1.86 1sv1A12 LYS 12 HB3 0.02 0.19 0.20 -0.04 1.79 2.16 1sv1A12 LYS 12 HG2 0.02 0.01 -0.25 -0.04 1.46 1.21 1sv1A12 LYS 12 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1sv1A12 LYS 12 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1sv1A12 LYS 12 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1sv1A12 LYS 12 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1sv1A12 LYS 12 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1sv1A12 LEU 13 H 0.02 0.67 -0.21 -0.55 8.37 8.30 1sv1A12 LEU 13 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 1sv1A12 LEU 13 HB2 0.02 0.14 0.29 -0.04 1.64 2.05 1sv1A12 LEU 13 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1sv1A12 LEU 13 HG 0.06 0.03 0.00 -0.04 1.64 1.69 1sv1A12 LEU 13 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1sv1A12 LEU 13 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1sv1A12 LEU 14 H 0.01 0.91 0.09 -0.55 8.37 8.84 1sv1A12 LEU 14 HA 0.03 -0.05 0.38 -0.75 4.35 3.96 1sv1A12 LEU 14 HB2 0.01 0.09 0.21 -0.04 1.64 1.91 1sv1A12 LEU 14 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 1sv1A12 LEU 14 HG 0.00 0.29 0.07 -0.04 1.64 1.97 1sv1A12 LEU 14 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1sv1A12 LEU 14 HD23 0.01 -0.02 0.00 -0.04 0.89 0.83 1sv1A12 ASP 15 H 0.02 1.09 -0.16 -0.55 8.40 8.80 1sv1A12 ASP 15 HA 0.03 -0.05 0.38 -0.75 4.63 4.24 1sv1A12 ASP 15 HB2 0.02 0.22 0.22 -0.04 2.71 3.13 1sv1A12 ASP 15 HB3 0.02 -0.08 0.03 -0.04 2.70 2.63 1sv1A12 GLU 16 H 0.04 0.55 -0.32 -0.55 8.60 8.32 1sv1A12 GLU 16 HA 0.06 -0.01 0.55 -0.75 4.29 4.14 1sv1A12 GLU 16 HB2 0.04 0.19 0.24 -0.04 2.09 2.53 1sv1A12 GLU 16 HB3 0.06 -0.11 0.05 -0.04 1.99 1.95 1sv1A12 GLU 16 HG2 0.04 -0.08 0.02 -0.04 2.34 2.27 1sv1A12 GLU 16 HG3 0.03 0.30 0.10 -0.04 2.34 2.73 1sv1A12 LEU 17 H 0.07 0.77 0.10 -0.55 8.37 8.77 1sv1A12 LEU 17 HA 0.26 -0.02 0.39 -0.75 4.35 4.22 1sv1A12 LEU 17 HB2 0.10 0.08 0.13 -0.04 1.64 1.92 1sv1A12 LEU 17 HB3 0.22 -0.06 0.01 -0.04 1.64 1.76 1sv1A12 LEU 17 HG 0.01 0.21 -0.30 -0.04 1.64 1.52 1sv1A12 LEU 17 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.66 1sv1A12 LEU 17 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.63 1sv1A12 ARG 18 H 0.10 0.74 -0.23 -0.55 8.46 8.52 1sv1A12 ARG 18 HA 0.11 0.00 0.39 -0.75 4.34 4.10 1sv1A12 ARG 18 HB2 0.05 0.18 0.14 -0.04 1.90 2.23 1sv1A12 ARG 18 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 1sv1A12 ARG 18 HG2 0.03 -0.08 0.01 -0.04 1.67 1.59 1sv1A12 ARG 18 HG3 0.05 0.24 0.04 -0.04 1.67 1.96 1sv1A12 ARG 18 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1sv1A12 ARG 18 HD3 0.01 0.03 -0.03 -0.04 3.22 3.20 1sv1A12 SER 19 H 0.09 0.42 -0.15 -0.55 8.46 8.27 1sv1A12 SER 19 HA 0.06 0.03 0.47 -0.75 4.49 4.29 1sv1A12 SER 19 HB2 0.04 0.03 0.14 -0.04 3.95 4.12 1sv1A12 SER 19 HB3 0.06 0.07 0.21 -0.04 3.93 4.24 1sv1A12 ILE 20 H 0.15 1.17 0.04 -0.55 8.25 9.05 1sv1A12 ILE 20 HA 0.10 -0.02 0.43 -0.75 4.18 3.94 1sv1A12 ILE 20 HB 0.34 0.04 0.14 -0.04 1.89 2.37 1sv1A12 ILE 20 HG12 0.10 -0.07 0.01 -0.04 1.49 1.49 1sv1A12 ILE 20 HG13 0.11 0.14 0.07 -0.04 1.21 1.50 1sv1A12 ILE 20 HG23 0.25 -0.03 -0.11 -0.04 0.93 1.00 1sv1A12 ILE 20 HD13 0.11 -0.03 -0.19 -0.04 0.88 0.74 1sv1A12 TYR 21 H 0.31 0.86 -0.06 -0.55 8.29 8.85 1sv1A12 TYR 21 HA -0.27 -0.03 0.37 -0.75 4.56 3.87 1sv1A12 TYR 21 HB2 -0.06 0.07 0.13 -0.04 3.06 3.16 1sv1A12 TYR 21 HB3 0.00 0.09 0.12 -0.04 2.98 3.15 1sv1A12 TYR 21 HD2 -0.49 0.02 -0.16 -0.04 7.15 6.48 1sv1A12 TYR 21 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.72 1sv1A12 ARG 22 H 0.18 0.48 -0.37 -0.55 8.46 8.20 1sv1A12 ARG 22 HA 0.12 -0.03 0.38 -0.75 4.34 4.05 1sv1A12 ARG 22 HB2 0.06 0.04 0.15 -0.04 1.90 2.11 1sv1A12 ARG 22 HB3 0.07 0.18 0.24 -0.04 1.80 2.25 1sv1A12 ARG 22 HG2 0.05 -0.01 -0.24 -0.04 1.67 1.43 1sv1A12 ARG 22 HG3 0.04 -0.07 0.05 -0.04 1.67 1.65 1sv1A12 ARG 22 HD2 -0.03 -0.00 0.00 -0.04 3.22 3.15 1sv1A12 ARG 22 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1sv1A12 THR 23 H 0.05 0.57 -0.22 -0.55 8.28 8.13 1sv1A12 THR 23 HA 0.03 -0.02 0.45 -0.75 4.39 4.10 1sv1A12 THR 23 HB 0.03 0.11 0.19 -0.04 4.32 4.61 1sv1A12 THR 23 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 1sv1A12 ILE 24 H -0.07 0.77 -0.07 -0.55 8.25 8.33 1sv1A12 ILE 24 HA -0.06 -0.07 0.34 -0.75 4.18 3.63 1sv1A12 ILE 24 HB -0.39 0.21 0.12 -0.04 1.89 1.78 1sv1A12 ILE 24 HG12 -0.07 -0.19 -0.29 -0.04 1.49 0.90 1sv1A12 ILE 24 HG13 -0.06 0.25 -0.01 -0.04 1.21 1.34 1sv1A12 ILE 24 HG23 -0.14 -0.03 -0.11 -0.04 0.93 0.61 1sv1A12 ILE 24 HD13 -0.29 -0.03 -0.16 -0.04 0.88 0.37 1sv1A12 VAL 25 H -0.13 0.52 -0.30 -0.55 8.24 7.77 1sv1A12 VAL 25 HA -0.07 -0.01 0.39 -0.75 4.13 3.69 1sv1A12 VAL 25 HB 0.13 0.22 0.18 -0.04 2.12 2.61 1sv1A12 VAL 25 HG13 0.29 -0.03 -0.14 -0.04 0.97 1.05 1sv1A12 VAL 25 HG23 -0.09 0.05 0.01 -0.04 0.95 0.88 1sv1A12 LEU 26 H 0.07 0.52 -0.04 -0.55 8.37 8.37 1sv1A12 LEU 26 HA 0.13 0.04 0.44 -0.75 4.35 4.20 1sv1A12 LEU 26 HB2 0.06 0.08 0.13 -0.04 1.64 1.87 1sv1A12 LEU 26 HB3 0.09 -0.05 0.05 -0.04 1.64 1.68 1sv1A12 LEU 26 HG 0.14 0.25 0.13 -0.04 1.64 2.11 1sv1A12 LEU 26 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.95 1sv1A12 LEU 26 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 1sv1A12 GLU 27 H 0.01 0.53 -0.28 -0.55 8.60 8.31 1sv1A12 GLU 27 HA 0.01 0.05 0.63 -0.75 4.29 4.23 1sv1A12 GLU 27 HB2 -0.03 0.11 0.04 -0.04 2.09 2.17 1sv1A12 GLU 27 HB3 -0.03 -0.13 0.08 -0.04 1.99 1.87 1sv1A12 GLU 27 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 1sv1A12 GLU 27 HG3 0.01 0.25 0.04 -0.04 2.34 2.59 1sv1A12 TYR 28 H -0.02 0.35 -0.49 -0.55 8.29 7.58 1sv1A12 TYR 28 HA -0.25 -0.02 0.41 -0.75 4.56 3.95 1sv1A12 TYR 28 HB2 -0.35 0.09 0.22 -0.04 3.06 2.98 1sv1A12 TYR 28 HB3 -0.91 0.00 0.07 -0.04 2.98 2.09 1sv1A12 TYR 28 HD2 -0.99 0.01 -0.08 -0.04 7.15 6.05 1sv1A12 TYR 28 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.61 1sv1A12 PHE 29 H -0.05 0.21 -0.44 -0.55 8.34 7.50 1sv1A12 PHE 29 HA -0.03 0.20 0.79 -0.75 4.62 4.83 1sv1A12 PHE 29 HB2 0.02 0.04 0.03 -0.04 3.15 3.20 1sv1A12 PHE 29 HB3 0.01 -0.02 0.15 -0.04 3.06 3.15 1sv1A12 PHE 29 HD2 0.02 0.06 -0.01 -0.04 7.28 7.32 1sv1A12 PHE 29 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1sv1A12 PHE 29 HZ -0.10 -0.08 0.02 -0.04 7.32 7.11 1sv1A12 ASN 30 H -0.02 0.56 -0.48 -0.55 8.53 8.04 1sv1A12 ASN 30 HA 0.04 -0.02 0.45 -0.75 4.76 4.48 1sv1A12 ASN 30 HB2 -0.00 -0.31 0.22 -0.04 2.88 2.75 1sv1A12 ASN 30 HB3 -0.01 0.06 0.30 -0.04 2.79 3.09 1sv1A12 ASN 30 HD21 -0.11 -0.13 0.12 -0.04 7.03 6.87 1sv1A12 ASN 30 HD22 -0.11 0.96 0.27 -0.04 7.74 8.82 1sv1A12 THR 31 H 0.02 0.06 0.25 -0.55 8.28 8.06 1sv1A12 THR 31 HA 0.01 0.22 0.64 -0.75 4.39 4.51 1sv1A12 THR 31 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1sv1A12 THR 31 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 1sv1A12 ASP 32 H -0.00 -0.18 0.06 -0.55 8.40 7.73 1sv1A12 ASP 32 HA -0.01 0.26 0.76 -0.75 4.63 4.88 1sv1A12 ASP 32 HB2 -0.00 -0.05 -0.02 -0.04 2.71 2.60 1sv1A12 ASP 32 HB3 -0.01 0.00 0.06 -0.04 2.70 2.72 1sv1A12 ALA 33 H -0.01 -0.17 0.05 -0.55 8.40 7.72 1sv1A12 ALA 33 HA -0.02 0.07 0.49 -0.75 4.34 4.13 1sv1A12 ALA 33 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1sv1A12 LYS 34 H -0.02 0.18 0.13 -0.55 8.42 8.15 1sv1A12 LYS 34 HA -0.05 0.21 0.59 -0.75 4.32 4.31 1sv1A12 LYS 34 HB2 -0.02 -0.02 0.25 -0.04 1.87 2.03 1sv1A12 LYS 34 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.82 1sv1A12 LYS 34 HG2 -0.03 0.08 -0.02 -0.04 1.46 1.45 1sv1A12 LYS 34 HG3 -0.02 0.08 0.10 -0.04 1.46 1.58 1sv1A12 LYS 34 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1sv1A12 LYS 34 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 1sv1A12 LYS 34 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1sv1A12 LYS 34 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1sv1A12 VAL 35 H -0.08 0.65 0.07 -0.55 8.24 8.33 1sv1A12 VAL 35 HA -0.06 0.02 0.25 -0.75 4.13 3.59 1sv1A12 VAL 35 HB -0.15 0.00 -0.02 -0.04 2.12 1.90 1sv1A12 VAL 35 HG13 -0.09 -0.02 -0.03 -0.04 0.97 0.79 1sv1A12 VAL 35 HG23 -0.16 0.04 0.02 -0.04 0.95 0.81 1sv1A12 ASN 36 H -0.08 0.11 -0.65 -0.55 8.53 7.36 1sv1A12 ASN 36 HA -0.12 0.05 0.33 -0.75 4.76 4.27 1sv1A12 ASN 36 HB2 -0.09 0.05 0.05 -0.04 2.88 2.85 1sv1A12 ASN 36 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 1sv1A12 ASN 36 HD21 -0.19 -0.00 0.02 -0.04 7.03 6.82 1sv1A12 ASN 36 HD22 -0.04 0.05 -0.02 -0.04 7.74 7.69 1sv1A12 GLU 37 H -0.03 0.82 -0.14 -0.55 8.60 8.70 1sv1A12 GLU 37 HA -0.00 0.05 0.41 -0.75 4.29 4.00 1sv1A12 GLU 37 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 1sv1A12 GLU 37 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1sv1A12 GLU 37 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1sv1A12 GLU 37 HG3 -0.02 -0.01 0.12 -0.04 2.34 2.39 1sv1A12 ARG 38 H -0.02 0.25 -0.24 -0.55 8.46 7.90 1sv1A12 ARG 38 HA 0.04 0.05 0.46 -0.75 4.34 4.13 1sv1A12 ARG 38 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1sv1A12 ARG 38 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.74 1sv1A12 ARG 38 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1sv1A12 ARG 38 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.53 1sv1A12 ARG 38 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1sv1A12 ARG 38 HD3 0.02 -0.02 -0.14 -0.04 3.22 3.03 1sv1A12 ILE 39 H -0.03 0.84 0.06 -0.55 8.25 8.57 1sv1A12 ILE 39 HA 0.06 0.02 0.44 -0.75 4.18 3.94 1sv1A12 ILE 39 HB -0.12 0.02 0.08 -0.04 1.89 1.84 1sv1A12 ILE 39 HG12 -0.07 -0.01 -0.02 -0.04 1.49 1.34 1sv1A12 ILE 39 HG13 -0.07 0.10 0.00 -0.04 1.21 1.20 1sv1A12 ILE 39 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.77 1sv1A12 ILE 39 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 1sv1A12 ASP 40 H 0.01 1.01 -0.05 -0.55 8.40 8.82 1sv1A12 ASP 40 HA 0.11 0.01 0.38 -0.75 4.63 4.38 1sv1A12 ASP 40 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 1sv1A12 ASP 40 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1sv1A12 GLU 41 H 0.07 0.45 -0.39 -0.55 8.60 8.17 1sv1A12 GLU 41 HA 0.04 0.03 0.46 -0.75 4.29 4.07 1sv1A12 GLU 41 HB2 0.05 0.30 0.22 -0.04 2.09 2.62 1sv1A12 GLU 41 HB3 0.10 0.01 0.09 -0.04 1.99 2.15 1sv1A12 GLU 41 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 1sv1A12 GLU 41 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1sv1A12 PHE 42 H 0.23 0.62 -0.08 -0.55 8.34 8.55 1sv1A12 PHE 42 HA 0.08 -0.01 0.42 -0.75 4.62 4.35 1sv1A12 PHE 42 HB2 0.07 0.05 0.07 -0.04 3.15 3.30 1sv1A12 PHE 42 HB3 0.08 0.06 0.15 -0.04 3.06 3.31 1sv1A12 PHE 42 HD2 0.14 0.02 -0.13 -0.04 7.28 7.27 1sv1A12 PHE 42 HE2 0.17 0.03 -0.05 -0.04 7.38 7.49 1sv1A12 PHE 42 HZ 0.13 -0.05 -0.06 -0.04 7.32 7.31 1sv1A12 VAL 43 H 0.27 0.82 -0.07 -0.55 8.24 8.72 1sv1A12 VAL 43 HA 0.18 -0.02 0.38 -0.75 4.13 3.92 1sv1A12 VAL 43 HB 0.17 0.08 0.14 -0.04 2.12 2.46 1sv1A12 VAL 43 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1sv1A12 VAL 43 HG23 0.32 -0.05 -0.07 -0.04 0.95 1.11 1sv1A12 SER 44 H 0.07 0.51 -0.30 -0.55 8.46 8.19 1sv1A12 SER 44 HA 0.04 0.04 0.44 -0.75 4.49 4.26 1sv1A12 SER 44 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 1sv1A12 SER 44 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 1sv1A12 LYS 45 H 0.01 0.59 -0.08 -0.55 8.42 8.39 1sv1A12 LYS 45 HA 0.12 0.01 0.44 -0.75 4.32 4.15 1sv1A12 LYS 45 HB2 -0.11 0.07 0.17 -0.04 1.87 1.96 1sv1A12 LYS 45 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.65 1sv1A12 LYS 45 HG2 0.03 -0.05 0.02 -0.04 1.46 1.43 1sv1A12 LYS 45 HG3 0.01 0.27 0.11 -0.04 1.46 1.81 1sv1A12 LYS 45 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1sv1A12 LYS 45 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1sv1A12 LYS 45 HE2 0.05 0.00 -0.11 -0.04 2.99 2.88 1sv1A12 LYS 45 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1sv1A12 ALA 46 H -0.20 0.77 -0.04 -0.55 8.40 8.38 1sv1A12 ALA 46 HA -0.13 -0.06 0.31 -0.75 4.34 3.71 1sv1A12 ALA 46 HB3 -0.17 0.07 0.02 -0.04 1.41 1.28 1sv1A12 PHE 47 H 0.10 0.41 -0.40 -0.55 8.34 7.89 1sv1A12 PHE 47 HA -0.13 0.04 0.44 -0.75 4.62 4.23 1sv1A12 PHE 47 HB2 -0.37 0.03 0.12 -0.04 3.15 2.89 1sv1A12 PHE 47 HB3 -0.09 0.07 0.22 -0.04 3.06 3.22 1sv1A12 PHE 47 HD2 -0.71 -0.01 -0.09 -0.04 7.28 6.43 1sv1A12 PHE 47 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 1sv1A12 PHE 47 HZ 0.04 0.04 0.02 -0.04 7.32 7.37 1sv1A12 PHE 48 H 0.35 0.75 0.11 -0.55 8.34 8.99 1sv1A12 PHE 48 HA -0.04 0.04 0.45 -0.75 4.62 4.33 1sv1A12 PHE 48 HB2 0.13 0.00 0.15 -0.04 3.15 3.39 1sv1A12 PHE 48 HB3 0.03 -0.04 0.15 -0.04 3.06 3.17 1sv1A12 PHE 48 HD2 0.04 0.00 -0.07 -0.04 7.28 7.21 1sv1A12 PHE 48 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1sv1A12 PHE 48 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.24 1sv1A12 ALA 49 H 0.09 1.18 0.01 -0.55 8.40 9.13 1sv1A12 ALA 49 HA -0.12 0.01 0.43 -0.75 4.34 3.91 1sv1A12 ALA 49 HB3 0.00 -0.06 0.02 -0.04 1.41 1.33 1sv1A12 ASP 50 H -0.18 0.29 -1.09 -0.55 8.40 6.87 1sv1A12 ASP 50 HA -0.13 0.11 0.29 -0.75 4.63 4.15 1sv1A12 ASP 50 HB2 -0.21 0.06 -0.09 -0.04 2.71 2.44 1sv1A12 ASP 50 HB3 -0.13 0.06 0.02 -0.04 2.70 2.62 1sv1A12 ILE 51 H -0.01 0.68 -0.10 -0.55 8.25 8.27 1sv1A12 ILE 51 HA -0.02 0.02 0.65 -0.75 4.18 4.08 1sv1A12 ILE 51 HB -0.02 0.00 0.12 -0.04 1.89 1.95 1sv1A12 ILE 51 HG12 -0.04 0.15 -0.34 -0.04 1.49 1.22 1sv1A12 ILE 51 HG13 -0.08 -0.07 -0.13 -0.04 1.21 0.90 1sv1A12 ILE 51 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1sv1A12 ILE 51 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1sv1A12 SER 52 H -0.01 0.10 0.20 -0.55 8.46 8.20 1sv1A12 SER 52 HA -0.01 0.22 0.51 -0.75 4.49 4.45 1sv1A12 SER 52 HB2 -0.01 -0.14 0.12 -0.04 3.95 3.89 1sv1A12 SER 52 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.00 1sv1A12 VAL 53 H 0.01 0.25 0.16 -0.55 8.24 8.11 1sv1A12 VAL 53 HA 0.11 0.13 0.35 -0.75 4.13 3.96 1sv1A12 VAL 53 HB 0.03 -0.00 0.04 -0.04 2.12 2.14 1sv1A12 VAL 53 HG13 0.07 -0.00 0.03 -0.04 0.97 1.03 1sv1A12 VAL 53 HG23 0.06 0.05 0.06 -0.04 0.95 1.08 1sv1A12 SER 54 H 0.02 0.05 -0.54 -0.55 8.46 7.44 1sv1A12 SER 54 HA 0.01 0.09 0.32 -0.75 4.49 4.15 1sv1A12 SER 54 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 1sv1A12 SER 54 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 1sv1A12 GLN 55 H 0.02 0.25 -0.09 -0.55 8.47 8.11 1sv1A12 GLN 55 HA 0.01 0.00 0.38 -0.75 4.36 4.00 1sv1A12 GLN 55 HB2 0.04 0.10 0.08 -0.04 2.15 2.33 1sv1A12 GLN 55 HB3 0.03 0.03 -0.02 -0.04 2.02 2.03 1sv1A12 GLN 55 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 1sv1A12 GLN 55 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 1sv1A12 GLN 55 HE21 -0.00 -0.05 0.07 -0.04 6.97 6.95 1sv1A12 GLN 55 HE22 -0.00 0.07 0.02 -0.04 7.69 7.73 1sv1A12 VAL 56 H 0.08 0.21 -0.42 -0.55 8.24 7.56 1sv1A12 VAL 56 HA 0.07 0.01 0.33 -0.75 4.13 3.79 1sv1A12 VAL 56 HB 0.12 0.17 0.13 -0.04 2.12 2.51 1sv1A12 VAL 56 HG13 0.27 -0.01 -0.03 -0.04 0.97 1.16 1sv1A12 VAL 56 HG23 0.25 0.02 -0.03 -0.04 0.95 1.15 1sv1A12 LEU 57 H 0.03 0.72 -0.13 -0.55 8.37 8.44 1sv1A12 LEU 57 HA -0.01 0.02 0.46 -0.75 4.35 4.07 1sv1A12 LEU 57 HB2 0.01 0.06 0.21 -0.04 1.64 1.88 1sv1A12 LEU 57 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.54 1sv1A12 LEU 57 HG 0.03 0.13 -0.00 -0.04 1.64 1.76 1sv1A12 LEU 57 HD13 0.02 -0.08 -0.29 -0.04 0.93 0.53 1sv1A12 LEU 57 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1sv1A12 GLU 58 H 0.01 1.22 0.24 -0.55 8.60 9.52 1sv1A12 GLU 58 HA 0.01 0.03 0.48 -0.75 4.29 4.06 1sv1A12 GLU 58 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1sv1A12 GLU 58 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1sv1A12 GLU 58 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1sv1A12 GLU 58 HG3 0.01 0.15 -0.07 -0.04 2.34 2.38 1sv1A12 ILE 59 H -0.03 0.79 0.07 -0.55 8.25 8.53 1sv1A12 ILE 59 HA -0.06 -0.03 0.39 -0.75 4.18 3.73 1sv1A12 ILE 59 HB -0.14 0.15 0.07 -0.04 1.89 1.93 1sv1A12 ILE 59 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.40 1sv1A12 ILE 59 HG13 -0.01 -0.04 0.15 -0.04 1.21 1.26 1sv1A12 ILE 59 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1sv1A12 ILE 59 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1sv1A12 HIS 60 H -0.08 0.38 -0.48 -0.55 8.41 7.69 1sv1A12 HIS 60 HA -0.27 -0.01 0.38 -0.75 4.63 3.97 1sv1A12 HIS 60 HB2 -0.25 0.07 0.17 -0.04 3.26 3.22 1sv1A12 HIS 60 HB3 -0.09 0.20 0.22 -0.04 3.20 3.49 1sv1A12 HIS 60 HD2 0.02 0.02 -0.24 -0.04 6.97 6.73 1sv1A12 HIS 60 HE1 0.20 -0.10 -0.24 -0.04 7.75 7.56 1sv1A12 VAL 61 H 0.09 0.47 -0.13 -0.55 8.24 8.13 1sv1A12 VAL 61 HA 0.04 -0.01 0.39 -0.75 4.13 3.80 1sv1A12 VAL 61 HB 0.01 0.10 0.18 -0.04 2.12 2.37 1sv1A12 VAL 61 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 1sv1A12 VAL 61 HG23 0.11 0.02 0.10 -0.04 0.95 1.14 1sv1A12 GLU 62 H -0.06 0.49 -0.14 -0.55 8.60 8.35 1sv1A12 GLU 62 HA -0.06 0.01 0.41 -0.75 4.29 3.89 1sv1A12 GLU 62 HB2 -0.08 0.14 0.14 -0.04 2.09 2.26 1sv1A12 GLU 62 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.88 1sv1A12 GLU 62 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1sv1A12 GLU 62 HG3 -0.04 0.25 0.10 -0.04 2.34 2.61 1sv1A12 LEU 63 H -0.16 0.59 -0.16 -0.55 8.37 8.09 1sv1A12 LEU 63 HA -0.25 0.00 0.44 -0.75 4.35 3.78 1sv1A12 LEU 63 HB2 -0.15 0.08 0.13 -0.04 1.64 1.65 1sv1A12 LEU 63 HB3 -0.21 0.11 0.14 -0.04 1.64 1.64 1sv1A12 LEU 63 HG -0.55 -0.07 -0.01 -0.04 1.64 0.96 1sv1A12 LEU 63 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 1sv1A12 LEU 63 HD23 0.17 -0.00 -0.04 -0.04 0.89 0.98 1sv1A12 MET 64 H -0.26 0.61 -0.21 -0.55 8.47 8.07 1sv1A12 MET 64 HA -0.03 -0.03 0.46 -0.75 4.52 4.17 1sv1A12 MET 64 HB2 -0.08 0.25 0.23 -0.04 2.15 2.51 1sv1A12 MET 64 HB3 0.03 -0.09 0.06 -0.04 2.03 1.99 1sv1A12 MET 64 HG2 -0.86 0.33 0.01 -0.04 2.63 2.08 1sv1A12 MET 64 HG3 -0.00 -0.05 -0.01 -0.04 2.56 2.46 1sv1A12 MET 64 HE3 -0.44 -0.02 -0.07 -0.04 2.10 1.53 1sv1A12 ASP 65 H -0.08 0.54 -0.15 -0.55 8.40 8.16 1sv1A12 ASP 65 HA -0.01 -0.03 0.40 -0.75 4.63 4.24 1sv1A12 ASP 65 HB2 -0.04 0.02 0.16 -0.04 2.71 2.82 1sv1A12 ASP 65 HB3 -0.06 0.19 0.15 -0.04 2.70 2.94 1sv1A12 THR 66 H -0.16 0.42 -0.32 -0.55 8.28 7.68 1sv1A12 THR 66 HA -0.12 -0.00 0.41 -0.75 4.39 3.93 1sv1A12 THR 66 HB -0.50 0.23 0.20 -0.04 4.32 4.21 1sv1A12 THR 66 HG23 -0.24 -0.03 0.01 -0.04 1.22 0.93 1sv1A12 PHE 67 H -0.19 0.47 -0.14 -0.55 8.34 7.93 1sv1A12 PHE 67 HA -0.01 0.03 0.49 -0.75 4.62 4.37 1sv1A12 PHE 67 HB2 -0.15 0.11 0.27 -0.04 3.15 3.34 1sv1A12 PHE 67 HB3 0.15 -0.05 -0.00 -0.04 3.06 3.11 1sv1A12 PHE 67 HD2 -0.49 -0.02 -0.02 -0.04 7.28 6.71 1sv1A12 PHE 67 HE2 -0.32 -0.01 -0.05 -0.04 7.38 6.96 1sv1A12 PHE 67 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 1sv1A12 SER 68 H 0.15 0.75 0.12 -0.55 8.46 8.93 1sv1A12 SER 68 HA 0.11 -0.01 0.43 -0.75 4.49 4.27 1sv1A12 SER 68 HB2 0.10 0.01 0.13 -0.04 3.95 4.14 1sv1A12 SER 68 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 1sv1A12 LYS 69 H 0.03 0.57 -0.32 -0.55 8.42 8.14 1sv1A12 LYS 69 HA 0.02 -0.00 0.44 -0.75 4.32 4.02 1sv1A12 LYS 69 HB2 -0.01 0.13 0.15 -0.04 1.87 2.11 1sv1A12 LYS 69 HB3 -0.02 0.08 0.16 -0.04 1.79 1.97 1sv1A12 LYS 69 HG2 -0.00 -0.03 -0.15 -0.04 1.46 1.24 1sv1A12 LYS 69 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1sv1A12 LYS 69 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1sv1A12 LYS 69 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1sv1A12 LYS 69 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1sv1A12 LYS 69 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1sv1A12 GLN 70 H 0.03 0.51 -0.11 -0.55 8.47 8.36 1sv1A12 GLN 70 HA 0.02 0.00 0.42 -0.75 4.36 4.06 1sv1A12 GLN 70 HB2 0.09 0.13 0.20 -0.04 2.15 2.53 1sv1A12 GLN 70 HB3 0.06 -0.05 0.04 -0.04 2.02 2.02 1sv1A12 GLN 70 HG2 -0.02 0.35 0.21 -0.04 2.40 2.90 1sv1A12 GLN 70 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 1sv1A12 GLN 70 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 1sv1A12 GLN 70 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1sv1A12 LEU 71 H 0.09 0.58 -0.21 -0.55 8.37 8.28 1sv1A12 LEU 71 HA 0.06 -0.03 0.33 -0.75 4.35 3.96 1sv1A12 LEU 71 HB2 0.08 0.08 0.16 -0.04 1.64 1.92 1sv1A12 LEU 71 HB3 0.05 0.10 -0.11 -0.04 1.64 1.64 1sv1A12 LEU 71 HG 0.06 0.23 -0.29 -0.04 1.64 1.60 1sv1A12 LEU 71 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.94 1sv1A12 LEU 71 HD23 0.14 -0.04 -0.14 -0.04 0.89 0.81 1sv1A12 LYS 72 H 0.04 0.54 -0.18 -0.55 8.42 8.26 1sv1A12 LYS 72 HA 0.02 0.02 0.48 -0.75 4.32 4.09 1sv1A12 LYS 72 HB2 0.02 0.13 0.22 -0.04 1.87 2.20 1sv1A12 LYS 72 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1sv1A12 LYS 72 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 1sv1A12 LYS 72 HG3 0.03 0.19 0.11 -0.04 1.46 1.75 1sv1A12 LYS 72 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1sv1A12 LYS 72 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1sv1A12 LYS 72 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1sv1A12 LYS 72 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1sv1A12 LEU 73 H 0.02 0.57 -0.00 -0.55 8.37 8.41 1sv1A12 LEU 73 HA 0.01 0.03 0.47 -0.75 4.35 4.11 1sv1A12 LEU 73 HB2 0.02 0.04 0.13 -0.04 1.64 1.78 1sv1A12 LEU 73 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1sv1A12 LEU 73 HG 0.01 0.24 0.14 -0.04 1.64 1.99 1sv1A12 LEU 73 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1sv1A12 LEU 73 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1sv1A12 GLU 74 H 0.03 0.66 -0.19 -0.55 8.60 8.55 1sv1A12 GLU 74 HA 0.02 0.07 0.62 -0.75 4.29 4.24 1sv1A12 GLU 74 HB2 0.04 0.07 0.02 -0.04 2.09 2.18 1sv1A12 GLU 74 HB3 0.03 -0.09 0.05 -0.04 1.99 1.94 1sv1A12 GLU 74 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1sv1A12 GLU 74 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 1sv1A12 GLY 75 H 0.02 0.16 -0.58 -0.55 8.43 7.48 1sv1A12 GLY 75 HA2 0.02 0.00 0.37 -0.51 4.01 3.88 1sv1A12 GLY 75 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 1sv1A12 ARG 76 H 0.03 0.74 0.10 -0.55 8.46 8.78 1sv1A12 ARG 76 HA 0.01 0.16 0.89 -0.75 4.34 4.65 1sv1A12 ARG 76 HB2 0.04 -0.04 -0.01 -0.04 1.90 1.85 1sv1A12 ARG 76 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 1sv1A12 ARG 76 HG2 0.02 0.04 -0.11 -0.04 1.67 1.57 1sv1A12 ARG 76 HG3 0.03 0.13 -0.47 -0.04 1.67 1.32 1sv1A12 ARG 76 HD2 0.05 -0.04 -0.08 -0.04 3.22 3.11 1sv1A12 ARG 76 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 1sv1A12 SER 77 H 0.00 0.13 0.13 -0.55 8.46 8.18 1sv1A12 SER 77 HA 0.00 0.04 0.42 -0.75 4.49 4.19 1sv1A12 SER 77 HB2 -0.01 0.10 0.15 -0.04 3.95 4.15 1sv1A12 SER 77 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 1sv1A12 GLU 78 H 0.01 0.13 0.24 -0.55 8.60 8.43 1sv1A12 GLU 78 HA 0.04 0.25 0.80 -0.75 4.29 4.63 1sv1A12 GLU 78 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 1sv1A12 GLU 78 HB3 0.05 0.12 0.07 -0.04 1.99 2.19 1sv1A12 GLU 78 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 1sv1A12 GLU 78 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1sv1A12 ASP 79 H -0.01 0.07 0.09 -0.55 8.40 8.01 1sv1A12 ASP 79 HA -0.01 0.12 0.39 -0.75 4.63 4.37 1sv1A12 ASP 79 HB2 -0.03 0.01 0.05 -0.04 2.71 2.69 1sv1A12 ASP 79 HB3 -0.03 0.06 0.06 -0.04 2.70 2.76 1sv1A12 ILE 80 H -0.05 0.10 -0.62 -0.55 8.25 7.13 1sv1A12 ILE 80 HA -0.13 0.06 0.31 -0.75 4.18 3.67 1sv1A12 ILE 80 HB -0.10 0.01 0.01 -0.04 1.89 1.77 1sv1A12 ILE 80 HG12 -0.19 0.04 -0.10 -0.04 1.49 1.19 1sv1A12 ILE 80 HG13 -0.19 -0.11 0.14 -0.04 1.21 1.02 1sv1A12 ILE 80 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 1sv1A12 ILE 80 HD13 -0.16 0.02 0.01 -0.04 0.88 0.71 1sv1A12 LEU 81 H -0.06 0.69 -0.71 -0.55 8.37 7.74 1sv1A12 LEU 81 HA -0.32 -0.00 0.34 -0.75 4.35 3.61 1sv1A12 LEU 81 HB2 0.04 0.23 0.13 -0.04 1.64 2.00 1sv1A12 LEU 81 HB3 0.11 -0.07 0.02 -0.04 1.64 1.67 1sv1A12 LEU 81 HG 0.43 -0.07 0.11 -0.04 1.64 2.07 1sv1A12 LEU 81 HD13 0.16 -0.06 0.03 -0.04 0.93 1.02 1sv1A12 LEU 81 HD23 0.13 -0.01 0.04 -0.04 0.89 1.01 1sv1A12 LEU 82 H -0.13 0.50 -0.65 -0.55 8.37 7.55 1sv1A12 LEU 82 HA -0.05 0.01 0.40 -0.75 4.35 3.96 1sv1A12 LEU 82 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.64 1sv1A12 LEU 82 HB3 -0.06 0.20 0.13 -0.04 1.64 1.87 1sv1A12 LEU 82 HG -0.04 -0.06 -0.44 -0.04 1.64 1.06 1sv1A12 LEU 82 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1sv1A12 LEU 82 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1sv1A12 ASP 83 H -0.31 0.73 -0.14 -0.55 8.40 8.13 1sv1A12 ASP 83 HA -0.30 0.04 0.40 -0.75 4.63 4.02 1sv1A12 ASP 83 HB2 -0.44 0.01 0.06 -0.04 2.71 2.31 1sv1A12 ASP 83 HB3 0.08 0.08 0.16 -0.04 2.70 2.97 1sv1A12 TYR 84 H -0.80 0.34 -0.24 -0.55 8.29 7.04 1sv1A12 TYR 84 HA -0.10 0.05 0.46 -0.75 4.56 4.22 1sv1A12 TYR 84 HB2 0.10 0.13 0.12 -0.04 3.06 3.37 1sv1A12 TYR 84 HB3 0.18 -0.01 0.07 -0.04 2.98 3.18 1sv1A12 TYR 84 HD2 -0.11 0.01 0.04 -0.04 7.15 7.05 1sv1A12 TYR 84 HE2 -0.55 0.01 -0.05 -0.04 6.85 6.22 1sv1A12 ARG 85 H 0.02 0.34 -0.21 -0.55 8.46 8.05 1sv1A12 ARG 85 HA 0.02 0.02 0.42 -0.75 4.34 4.04 1sv1A12 ARG 85 HB2 -0.02 0.21 0.23 -0.04 1.90 2.28 1sv1A12 ARG 85 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.75 1sv1A12 ARG 85 HG2 0.03 0.00 0.03 -0.04 1.67 1.69 1sv1A12 ARG 85 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 1sv1A12 ARG 85 HD2 0.10 0.10 0.11 -0.04 3.22 3.49 1sv1A12 ARG 85 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.12 1sv1A12 LEU 86 H -0.16 0.50 -0.18 -0.55 8.37 7.97 1sv1A12 LEU 86 HA -0.06 0.02 0.42 -0.75 4.35 3.98 1sv1A12 LEU 86 HB2 -0.57 0.17 0.21 -0.04 1.64 1.41 1sv1A12 LEU 86 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 1sv1A12 LEU 86 HG -0.07 0.03 0.05 -0.04 1.64 1.61 1sv1A12 LEU 86 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1sv1A12 LEU 86 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1sv1A12 THR 87 H -0.39 0.62 -0.08 -0.55 8.28 7.88 1sv1A12 THR 87 HA -0.12 0.02 0.45 -0.75 4.39 3.98 1sv1A12 THR 87 HB -0.12 0.01 0.19 -0.04 4.32 4.37 1sv1A12 THR 87 HG23 -0.32 -0.02 -0.15 -0.04 1.22 0.68 1sv1A12 LEU 88 H 0.04 1.12 0.08 -0.55 8.37 9.07 1sv1A12 LEU 88 HA 0.24 0.00 0.41 -0.75 4.35 4.25 1sv1A12 LEU 88 HB2 0.11 0.01 0.11 -0.04 1.64 1.84 1sv1A12 LEU 88 HB3 -0.15 0.01 0.16 -0.04 1.64 1.61 1sv1A12 LEU 88 HG -1.19 -0.02 -0.00 -0.04 1.64 0.39 1sv1A12 LEU 88 HD13 -0.17 -0.02 -0.25 -0.04 0.93 0.45 1sv1A12 LEU 88 HD23 0.07 -0.01 0.04 -0.04 0.89 0.94 1sv1A12 ILE 89 H -0.03 0.71 -0.10 -0.55 8.25 8.29 1sv1A12 ILE 89 HA 0.01 0.01 0.48 -0.75 4.18 3.92 1sv1A12 ILE 89 HB -0.00 0.11 0.17 -0.04 1.89 2.12 1sv1A12 ILE 89 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 1sv1A12 ILE 89 HG13 -0.04 0.05 0.16 -0.04 1.21 1.33 1sv1A12 ILE 89 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1sv1A12 ILE 89 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1sv1A12 ASP 90 H 0.01 0.61 -0.14 -0.55 8.40 8.33 1sv1A12 ASP 90 HA 0.07 -0.00 0.44 -0.75 4.63 4.38 1sv1A12 ASP 90 HB2 0.08 0.09 0.20 -0.04 2.71 3.03 1sv1A12 ASP 90 HB3 0.06 0.01 0.19 -0.04 2.70 2.92 1sv1A12 VAL 91 H 0.03 0.75 -0.14 -0.55 8.24 8.34 1sv1A12 VAL 91 HA 0.10 -0.01 0.44 -0.75 4.13 3.90 1sv1A12 VAL 91 HB 0.06 0.10 0.17 -0.04 2.12 2.41 1sv1A12 VAL 91 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.78 1sv1A12 VAL 91 HG23 -0.18 -0.06 0.03 -0.04 0.95 0.70 1sv1A12 ILE 92 H 0.11 0.55 -0.15 -0.55 8.25 8.21 1sv1A12 ILE 92 HA 0.19 0.01 0.42 -0.75 4.18 4.04 1sv1A12 ILE 92 HB 0.07 0.10 0.16 -0.04 1.89 2.18 1sv1A12 ILE 92 HG12 0.14 -0.10 0.02 -0.04 1.49 1.51 1sv1A12 ILE 92 HG13 0.12 0.24 0.16 -0.04 1.21 1.68 1sv1A12 ILE 92 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.91 1sv1A12 ILE 92 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1sv1A12 ALA 93 H 0.09 0.65 -0.18 -0.55 8.40 8.41 1sv1A12 ALA 93 HA 0.08 -0.00 0.42 -0.75 4.34 4.08 1sv1A12 ALA 93 HB3 0.07 0.02 0.12 -0.04 1.41 1.57 1sv1A12 HIS 94 H 0.19 0.75 -0.12 -0.55 8.41 8.68 1sv1A12 HIS 94 HA 0.04 0.02 0.46 -0.75 4.63 4.40 1sv1A12 HIS 94 HB2 0.04 0.11 0.14 -0.04 3.26 3.51 1sv1A12 HIS 94 HB3 0.07 0.02 0.13 -0.04 3.20 3.37 1sv1A12 HIS 94 HD2 0.03 0.01 -0.18 -0.04 6.97 6.79 1sv1A12 HIS 94 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1sv1A12 LEU 95 H 0.20 0.74 -0.03 -0.55 8.37 8.74 1sv1A12 LEU 95 HA 0.02 0.04 0.50 -0.75 4.35 4.15 1sv1A12 LEU 95 HB2 0.15 -0.00 0.13 -0.04 1.64 1.87 1sv1A12 LEU 95 HB3 0.27 0.12 0.15 -0.04 1.64 2.14 1sv1A12 LEU 95 HG 0.23 0.19 0.04 -0.04 1.64 2.05 1sv1A12 LEU 95 HD13 0.34 -0.02 -0.27 -0.04 0.93 0.94 1sv1A12 LEU 95 HD23 0.33 -0.03 -0.12 -0.04 0.89 1.03 1sv1A12 CYS 96 H 0.14 0.64 -0.24 -0.55 8.50 8.50 1sv1A12 CYS 96 HA 0.33 -0.02 0.42 -0.75 4.58 4.56 1sv1A12 CYS 96 HB2 0.10 0.06 0.31 -0.04 2.97 3.39 1sv1A12 CYS 96 HB3 0.10 -0.07 -0.01 -0.04 2.97 2.95 1sv1A12 GLU 97 H 0.03 0.65 -0.14 -0.55 8.60 8.59 1sv1A12 GLU 97 HA 0.02 -0.01 0.42 -0.75 4.29 3.97 1sv1A12 GLU 97 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 1sv1A12 GLU 97 HB3 -0.13 0.14 0.14 -0.04 1.99 2.09 1sv1A12 GLU 97 HG2 -0.07 -0.03 -0.12 -0.04 2.34 2.08 1sv1A12 GLU 97 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 1sv1A12 MET 98 H -0.10 0.36 -0.47 -0.55 8.47 7.71 1sv1A12 MET 98 HA -0.20 -0.02 0.38 -0.75 4.52 3.93 1sv1A12 MET 98 HB2 -0.30 -0.08 0.07 -0.04 2.15 1.81 1sv1A12 MET 98 HB3 -0.21 0.08 0.19 -0.04 2.03 2.05 1sv1A12 MET 98 HG2 -0.24 -0.07 0.10 -0.04 2.63 2.38 1sv1A12 MET 98 HG3 -0.42 0.14 0.00 -0.04 2.56 2.24 1sv1A12 MET 98 HE3 -0.29 -0.01 -0.08 -0.04 2.10 1.68 1sv1A12 TYR 99 H 0.07 0.43 -0.35 -0.55 8.29 7.88 1sv1A12 TYR 99 HA 0.21 0.03 0.42 -0.75 4.56 4.47 1sv1A12 TYR 99 HB2 0.08 0.27 0.22 -0.04 3.06 3.59 1sv1A12 TYR 99 HB3 0.10 -0.06 -0.02 -0.04 2.98 2.96 1sv1A12 TYR 99 HD2 0.22 0.01 0.03 -0.04 7.15 7.37 1sv1A12 TYR 99 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.67 1sv1A12 ARG 100 H 0.12 0.32 -0.17 -0.55 8.46 8.18 1sv1A12 ARG 100 HA 0.08 0.01 0.39 -0.75 4.34 4.06 1sv1A12 ARG 100 HB2 0.05 -0.05 0.14 -0.04 1.90 2.00 1sv1A12 ARG 100 HB3 0.02 0.15 0.17 -0.04 1.80 2.10 1sv1A12 ARG 100 HG2 0.02 0.03 -0.11 -0.04 1.67 1.58 1sv1A12 ARG 100 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 1sv1A12 ARG 100 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 1sv1A12 ARG 100 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 1sv1A12 ARG 101 H -0.02 0.52 -0.19 -0.55 8.46 8.21 1sv1A12 ARG 101 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1sv1A12 ARG 101 HB2 -0.12 0.13 0.10 -0.04 1.90 1.97 1sv1A12 ARG 101 HB3 -0.07 -0.07 0.03 -0.04 1.80 1.65 1sv1A12 ARG 101 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 1sv1A12 ARG 101 HG3 -0.06 0.16 0.01 -0.04 1.67 1.75 1sv1A12 ARG 101 HD2 -0.10 -0.03 -0.07 -0.04 3.22 2.97 1sv1A12 ARG 101 HD3 -0.10 -0.00 -0.02 -0.04 3.22 3.07 1sv1A12 SER 102 H -0.02 0.35 -0.38 -0.55 8.46 7.87 1sv1A12 SER 102 HA -0.01 0.01 0.50 -0.75 4.49 4.24 1sv1A12 SER 102 HB2 0.22 0.11 0.14 -0.04 3.95 4.37 1sv1A12 SER 102 HB3 0.21 -0.09 0.18 -0.04 3.93 4.20 1sv1A12 ILE 103 H 0.04 0.26 -0.93 -0.55 8.25 7.07 1sv1A12 ILE 103 HA 0.07 0.15 0.90 -0.75 4.18 4.54 1sv1A12 ILE 103 HB 0.04 -0.00 0.21 -0.04 1.89 2.10 1sv1A12 ILE 103 HG12 0.13 -0.01 -0.32 -0.04 1.49 1.25 1sv1A12 ILE 103 HG13 0.08 0.07 0.20 -0.04 1.21 1.52 1sv1A12 ILE 103 HG23 0.05 -0.04 -0.06 -0.04 0.93 0.84 1sv1A12 ILE 103 HD13 0.09 -0.07 -0.11 -0.04 0.88 0.74 1sv1A12 PRO 104 HA 0.02 0.12 0.55 -0.51 4.44 4.62 1sv1A12 PRO 104 HB2 0.02 -0.04 0.15 -0.04 2.28 2.37 1sv1A12 PRO 104 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1sv1A12 PRO 104 HG2 0.03 -0.03 0.14 -0.04 2.03 2.12 1sv1A12 PRO 104 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1sv1A12 PRO 104 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 1sv1A12 PRO 104 HD3 0.05 0.37 -0.10 -0.04 3.65 3.93 1sv1A12 ARG 105 H 0.02 0.42 0.18 -0.55 8.46 8.52 1sv1A12 ARG 105 HA 0.01 0.11 0.92 -0.75 4.34 4.63 1sv1A12 ARG 105 HB2 0.02 0.07 -0.02 -0.04 1.90 1.92 1sv1A12 ARG 105 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1sv1A12 ARG 105 HG2 0.02 -0.10 -0.68 -0.04 1.67 0.87 1sv1A12 ARG 105 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 1sv1A12 ARG 105 HD2 0.02 0.11 -0.00 -0.04 3.22 3.30 1sv1A12 ARG 105 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1sv1A12 GLU 106 H 0.01 0.07 0.15 -0.55 8.60 8.28 1sv1A12 GLU 106 HA 0.01 0.13 0.69 -0.75 4.29 4.37 1sv1A12 GLU 106 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1sv1A12 GLU 106 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1sv1A12 GLU 106 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1sv1A12 GLU 106 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1sv1A12 VAL 107 H 0.01 0.04 0.07 -0.55 8.24 7.81 1sv1A12 VAL 107 HA 0.00 0.04 0.20 -0.75 4.13 3.62 1sv1A12 VAL 107 HB 0.00 -0.03 -0.06 -0.04 2.12 1.99 1sv1A12 VAL 107 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 1sv1A12 VAL 107 HG23 0.00 0.00 0.04 -0.04 0.95 0.95