============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 5.148 -4.815 5.653 -99.200 -91.000 TYR 10 0.840 -6.178 -8.280 -1.454 -99.200 -91.000 TYR 21 0.840 0.210 7.917 -1.084 -99.200 -91.000 PHE 22 1.000 1.875 -0.010 -4.719 -99.200 -91.000 TYR 23 0.840 9.381 -0.600 -1.100 -99.200 -91.000 PHE 33 1.000 -3.263 0.206 -2.412 -99.200 -91.000 TYR 35 0.840 -8.006 0.127 1.709 -99.200 -91.000 PHE 45 1.000 2.601 0.958 3.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jv8A12 ARG 1 HA -0.20 -0.00 0.26 -0.75 4.34 3.64 1jv8A12 ARG 1 HB2 -0.41 0.06 0.04 -0.04 1.90 1.55 1jv8A12 ARG 1 HB3 -0.25 -0.17 0.04 -0.04 1.80 1.38 1jv8A12 ARG 1 HG2 -0.10 -0.06 0.03 -0.04 1.67 1.49 1jv8A12 ARG 1 HG3 -0.14 0.03 -0.10 -0.04 1.67 1.41 1jv8A12 ARG 1 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1jv8A12 ARG 1 HD3 -0.22 0.04 -0.05 -0.04 3.22 2.95 1jv8A12 PRO 2 HA -0.22 0.12 0.48 -0.51 4.44 4.31 1jv8A12 PRO 2 HB2 -1.95 -0.27 0.08 -0.04 2.28 0.10 1jv8A12 PRO 2 HB3 -0.28 0.10 0.13 -0.04 2.02 1.93 1jv8A12 PRO 2 HG2 -1.08 -0.11 -0.02 -0.04 2.03 0.78 1jv8A12 PRO 2 HG3 -0.36 0.13 -0.03 -0.04 2.03 1.73 1jv8A12 PRO 2 HD2 -0.43 0.05 0.24 -0.04 3.68 3.50 1jv8A12 PRO 2 HD3 -0.22 0.37 0.26 -0.04 3.65 4.01 1jv8A12 ASP 3 H -0.20 0.13 0.21 -0.55 8.40 7.99 1jv8A12 ASP 3 HA -0.11 0.25 0.69 -0.75 4.63 4.70 1jv8A12 ASP 3 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 1jv8A12 ASP 3 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 1jv8A12 PHE 4 H -0.31 0.05 0.04 -0.55 8.34 7.57 1jv8A12 PHE 4 HA 0.03 0.13 0.46 -0.75 4.62 4.48 1jv8A12 PHE 4 HB2 0.02 -0.09 0.08 -0.04 3.15 3.12 1jv8A12 PHE 4 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 1jv8A12 PHE 4 HD2 0.09 0.00 -0.30 -0.04 7.28 7.03 1jv8A12 PHE 4 HE2 0.23 0.06 -0.05 -0.04 7.38 7.57 1jv8A12 PHE 4 HZ 0.10 0.09 -0.04 -0.04 7.32 7.43 1jv8A12 CYS 5 H -0.60 0.06 -0.58 -0.55 8.50 6.83 1jv8A12 CYS 5 HA 0.37 0.04 0.49 -0.75 4.58 4.72 1jv8A12 CYS 5 HB2 -0.48 -0.01 -0.03 -0.04 2.97 2.41 1jv8A12 CYS 5 HB3 -0.15 0.10 -0.06 -0.04 2.97 2.82 1jv8A12 LEU 6 H 0.01 0.13 -0.43 -0.55 8.37 7.53 1jv8A12 LEU 6 HA 0.20 -0.00 0.49 -0.75 4.35 4.28 1jv8A12 LEU 6 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 1jv8A12 LEU 6 HB3 0.06 -0.06 0.10 -0.04 1.64 1.70 1jv8A12 LEU 6 HG -0.06 -0.04 0.16 -0.04 1.64 1.66 1jv8A12 LEU 6 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1jv8A12 LEU 6 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 1jv8A12 GLU 7 H 0.11 0.08 -0.38 -0.55 8.60 7.86 1jv8A12 GLU 7 HA 0.05 0.03 0.52 -0.75 4.29 4.14 1jv8A12 GLU 7 HB2 0.08 0.07 0.08 -0.04 2.09 2.28 1jv8A12 GLU 7 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 1jv8A12 GLU 7 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1jv8A12 GLU 7 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1jv8A12 PRO 8 HA -0.04 0.06 0.39 -0.51 4.44 4.34 1jv8A12 PRO 8 HB2 -0.11 0.12 0.07 -0.04 2.28 2.32 1jv8A12 PRO 8 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.04 1jv8A12 PRO 8 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1jv8A12 PRO 8 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1jv8A12 PRO 8 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 1jv8A12 PRO 8 HD3 0.03 0.13 0.22 -0.04 3.65 3.99 1jv8A12 PRO 9 HA -0.67 0.16 0.40 -0.51 4.44 3.82 1jv8A12 PRO 9 HB2 -1.28 0.00 -0.13 -0.04 2.28 0.83 1jv8A12 PRO 9 HB3 -1.99 0.07 -0.03 -0.04 2.02 0.03 1jv8A12 PRO 9 HG2 -0.48 -0.00 0.02 -0.04 2.03 1.54 1jv8A12 PRO 9 HG3 -1.40 0.04 -0.03 -0.04 2.03 0.60 1jv8A12 PRO 9 HD2 -0.39 0.07 0.20 -0.04 3.68 3.51 1jv8A12 PRO 9 HD3 -1.16 0.14 0.12 -0.04 3.65 2.71 1jv8A12 TYR 10 H -0.34 0.16 0.02 -0.55 8.29 7.59 1jv8A12 TYR 10 HA -0.05 0.17 0.89 -0.75 4.56 4.81 1jv8A12 TYR 10 HB2 -0.07 0.06 -0.04 -0.04 3.06 2.96 1jv8A12 TYR 10 HB3 -0.00 -0.09 0.23 -0.04 2.98 3.08 1jv8A12 TYR 10 HD2 0.02 0.12 0.06 -0.04 7.15 7.31 1jv8A12 TYR 10 HE2 0.01 0.02 0.04 -0.04 6.85 6.89 1jv8A12 THR 11 H -0.10 0.20 0.03 -0.55 8.28 7.87 1jv8A12 THR 11 HA 0.24 0.14 0.52 -0.75 4.39 4.55 1jv8A12 THR 11 HB -0.11 -0.10 0.13 -0.04 4.32 4.20 1jv8A12 THR 11 HG23 -0.07 0.06 -0.14 -0.04 1.22 1.03 1jv8A12 GLY 12 H -0.92 -0.16 -0.54 -0.55 8.43 6.26 1jv8A12 GLY 12 HA2 -0.75 -0.08 0.26 -0.51 4.01 2.94 1jv8A12 GLY 12 HA3 -0.08 0.18 0.32 -0.51 4.01 3.93 1jv8A12 PRO 13 HA -0.06 0.09 0.37 -0.51 4.44 4.33 1jv8A12 PRO 13 HB2 -0.01 -0.15 0.17 -0.04 2.28 2.24 1jv8A12 PRO 13 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1jv8A12 PRO 13 HG2 0.01 0.00 -0.10 -0.04 2.03 1.90 1jv8A12 PRO 13 HG3 0.05 0.01 0.02 -0.04 2.03 2.06 1jv8A12 PRO 13 HD2 0.08 0.21 -0.01 -0.04 3.68 3.92 1jv8A12 PRO 13 HD3 0.11 0.08 0.11 -0.04 3.65 3.91 1jv8A12 CYS 14 H -0.04 -0.01 0.09 -0.55 8.50 8.00 1jv8A12 CYS 14 HA -0.05 -0.08 0.41 -0.75 4.58 4.11 1jv8A12 CYS 14 HB2 -0.11 0.45 0.19 -0.04 2.97 3.46 1jv8A12 CYS 14 HB3 -0.08 -0.12 0.13 -0.04 2.97 2.86 1jv8A12 LYS 15 H -0.05 0.05 0.15 -0.55 8.42 8.02 1jv8A12 LYS 15 HA -0.05 0.23 0.70 -0.75 4.32 4.44 1jv8A12 LYS 15 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 1jv8A12 LYS 15 HB3 -0.04 0.01 0.12 -0.04 1.79 1.84 1jv8A12 LYS 15 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1jv8A12 LYS 15 HG3 -0.04 0.11 -0.09 -0.04 1.46 1.40 1jv8A12 LYS 15 HD2 -0.03 -0.11 -0.12 -0.04 1.69 1.39 1jv8A12 LYS 15 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 1jv8A12 LYS 15 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1jv8A12 LYS 15 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1jv8A12 ALA 16 H -0.09 -0.02 -0.19 -0.55 8.40 7.55 1jv8A12 ALA 16 HA -0.07 -0.05 0.29 -0.75 4.34 3.76 1jv8A12 ALA 16 HB3 -0.16 -0.00 -0.09 -0.04 1.41 1.12 1jv8A12 ARG 17 H -0.08 0.06 0.03 -0.55 8.46 7.92 1jv8A12 ARG 17 HA -0.07 0.17 0.68 -0.75 4.34 4.37 1jv8A12 ARG 17 HB2 -0.04 -0.07 0.05 -0.04 1.90 1.80 1jv8A12 ARG 17 HB3 -0.05 0.20 -0.12 -0.04 1.80 1.80 1jv8A12 ARG 17 HG2 -0.04 -0.07 0.21 -0.04 1.67 1.72 1jv8A12 ARG 17 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.63 1jv8A12 ARG 17 HD2 -0.05 0.19 -0.16 -0.04 3.22 3.16 1jv8A12 ARG 17 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1jv8A12 ILE 18 H -0.08 0.30 0.24 -0.55 8.25 8.17 1jv8A12 ILE 18 HA -0.03 0.18 0.91 -0.75 4.18 4.47 1jv8A12 ILE 18 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 1jv8A12 ILE 18 HG12 -0.01 0.10 -0.07 -0.04 1.49 1.47 1jv8A12 ILE 18 HG13 -0.06 -0.11 -0.50 -0.04 1.21 0.50 1jv8A12 ILE 18 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 1jv8A12 ILE 18 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 1jv8A12 ILE 19 H -0.05 0.16 0.09 -0.55 8.25 7.90 1jv8A12 ILE 19 HA -0.19 0.20 0.65 -0.75 4.18 4.10 1jv8A12 ILE 19 HB -0.06 -0.02 0.23 -0.04 1.89 2.00 1jv8A12 ILE 19 HG12 -0.06 -0.06 -0.07 -0.04 1.49 1.27 1jv8A12 ILE 19 HG13 -0.04 0.01 -0.00 -0.04 1.21 1.13 1jv8A12 ILE 19 HG23 -0.17 0.02 -0.03 -0.04 0.93 0.70 1jv8A12 ILE 19 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 1jv8A12 ARG 20 H -0.48 0.52 0.20 -0.55 8.46 8.15 1jv8A12 ARG 20 HA -0.01 0.13 0.61 -0.75 4.34 4.32 1jv8A12 ARG 20 HB2 -1.02 0.05 0.00 -0.04 1.90 0.90 1jv8A12 ARG 20 HB3 -0.06 0.05 -0.01 -0.04 1.80 1.74 1jv8A12 ARG 20 HG2 -0.05 -0.09 -0.28 -0.04 1.67 1.20 1jv8A12 ARG 20 HG3 -0.22 -0.05 -0.09 -0.04 1.67 1.26 1jv8A12 ARG 20 HD2 -0.25 0.02 -0.24 -0.04 3.22 2.71 1jv8A12 ARG 20 HD3 0.03 0.12 -0.20 -0.04 3.22 3.13 1jv8A12 TYR 21 H 0.43 0.79 0.24 -0.55 8.29 9.20 1jv8A12 TYR 21 HA 0.36 0.43 1.04 -0.75 4.56 5.64 1jv8A12 TYR 21 HB2 0.26 -0.01 -0.27 -0.04 3.06 3.00 1jv8A12 TYR 21 HB3 0.18 -0.05 -0.19 -0.04 2.98 2.88 1jv8A12 TYR 21 HD2 0.08 0.08 -0.38 -0.04 7.15 6.89 1jv8A12 TYR 21 HE2 0.04 0.08 -0.06 -0.04 6.85 6.86 1jv8A12 PHE 22 H 0.29 0.55 0.33 -0.55 8.34 8.95 1jv8A12 PHE 22 HA 0.60 0.01 0.50 -0.75 4.62 4.98 1jv8A12 PHE 22 HB2 -0.03 0.18 0.06 -0.04 3.15 3.31 1jv8A12 PHE 22 HB3 -0.08 -0.01 -0.41 -0.04 3.06 2.52 1jv8A12 PHE 22 HD2 0.19 0.15 -0.39 -0.04 7.28 7.19 1jv8A12 PHE 22 HE2 0.04 0.06 -0.26 -0.04 7.38 7.18 1jv8A12 PHE 22 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1jv8A12 TYR 23 H 0.53 0.15 0.10 -0.55 8.29 8.52 1jv8A12 TYR 23 HA -0.17 0.08 0.62 -0.75 4.56 4.35 1jv8A12 TYR 23 HB2 -0.05 -0.08 0.01 -0.04 3.06 2.91 1jv8A12 TYR 23 HB3 0.10 0.03 0.26 -0.04 2.98 3.32 1jv8A12 TYR 23 HD2 -0.06 0.00 -0.39 -0.04 7.15 6.67 1jv8A12 TYR 23 HE2 -0.06 0.03 -0.22 -0.04 6.85 6.56 1jv8A12 ASN 24 H -0.62 0.24 0.30 -0.55 8.53 7.91 1jv8A12 ASN 24 HA 0.09 0.16 0.51 -0.75 4.76 4.76 1jv8A12 ASN 24 HB2 -0.46 0.04 0.02 -0.04 2.88 2.44 1jv8A12 ASN 24 HB3 -0.31 -0.05 0.13 -0.04 2.79 2.51 1jv8A12 ASN 24 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 1jv8A12 ASN 24 HD22 0.06 0.04 -0.05 -0.04 7.74 7.74 1jv8A12 ALA 25 H -0.03 0.52 0.22 -0.55 8.40 8.57 1jv8A12 ALA 25 HA -0.17 0.05 0.29 -0.75 4.34 3.76 1jv8A12 ALA 25 HB3 0.07 0.07 0.16 -0.04 1.41 1.67 1jv8A12 LYS 26 H -0.05 0.00 -0.65 -0.55 8.42 7.17 1jv8A12 LYS 26 HA -0.02 0.11 0.47 -0.75 4.32 4.12 1jv8A12 LYS 26 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 1jv8A12 LYS 26 HB3 -0.01 0.00 -0.09 -0.04 1.79 1.66 1jv8A12 LYS 26 HG2 -0.01 0.03 0.08 -0.04 1.46 1.51 1jv8A12 LYS 26 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1jv8A12 LYS 26 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 1jv8A12 LYS 26 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1jv8A12 LYS 26 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1jv8A12 LYS 26 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1jv8A12 ALA 27 H -0.17 0.48 -0.14 -0.55 8.40 8.03 1jv8A12 ALA 27 HA -0.07 0.15 0.72 -0.75 4.34 4.38 1jv8A12 ALA 27 HB3 -0.14 -0.05 -0.00 -0.04 1.41 1.17 1jv8A12 GLY 28 H -0.25 0.36 -0.16 -0.55 8.43 7.83 1jv8A12 GLY 28 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 1jv8A12 GLY 28 HA3 -0.04 0.09 0.47 -0.51 4.01 4.01 1jv8A12 LEU 29 H -0.33 -0.01 -0.58 -0.55 8.37 6.91 1jv8A12 LEU 29 HA 0.07 0.21 0.63 -0.75 4.35 4.50 1jv8A12 LEU 29 HB2 -0.05 -0.19 0.16 -0.04 1.64 1.53 1jv8A12 LEU 29 HB3 -0.03 0.13 -0.20 -0.04 1.64 1.49 1jv8A12 LEU 29 HG -0.16 -0.13 -0.29 -0.04 1.64 1.02 1jv8A12 LEU 29 HD13 -0.10 -0.07 -0.06 -0.04 0.93 0.67 1jv8A12 LEU 29 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.78 1jv8A12 CYS 30 H -0.07 0.17 0.14 -0.55 8.50 8.19 1jv8A12 CYS 30 HA -0.33 0.15 1.22 -0.75 4.58 4.86 1jv8A12 CYS 30 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.91 1jv8A12 CYS 30 HB3 0.03 -0.03 -0.07 -0.04 2.97 2.86 1jv8A12 GLN 31 H -0.56 0.68 0.42 -0.55 8.47 8.46 1jv8A12 GLN 31 HA -0.01 0.14 0.76 -0.75 4.36 4.50 1jv8A12 GLN 31 HB2 -0.51 0.02 -0.02 -0.04 2.15 1.59 1jv8A12 GLN 31 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1jv8A12 GLN 31 HG2 -0.07 0.07 -0.00 -0.04 2.40 2.35 1jv8A12 GLN 31 HG3 -0.26 -0.12 -0.78 -0.04 2.39 1.19 1jv8A12 GLN 31 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.91 1jv8A12 GLN 31 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1jv8A12 THR 32 H 0.05 0.13 0.18 -0.55 8.28 8.09 1jv8A12 THR 32 HA -0.13 0.45 1.00 -0.75 4.39 4.95 1jv8A12 THR 32 HB -0.20 0.03 -0.03 -0.04 4.32 4.07 1jv8A12 THR 32 HG23 -0.59 -0.02 -0.16 -0.04 1.22 0.41 1jv8A12 PHE 33 H 0.00 0.64 0.22 -0.55 8.34 8.65 1jv8A12 PHE 33 HA 0.02 0.13 0.76 -0.75 4.62 4.77 1jv8A12 PHE 33 HB2 -0.19 -0.01 0.00 -0.04 3.15 2.92 1jv8A12 PHE 33 HB3 -0.08 0.00 -0.37 -0.04 3.06 2.58 1jv8A12 PHE 33 HD2 0.15 0.07 -0.40 -0.04 7.28 7.05 1jv8A12 PHE 33 HE2 0.10 0.10 -0.31 -0.04 7.38 7.22 1jv8A12 PHE 33 HZ -0.19 -0.04 -0.10 -0.04 7.32 6.95 1jv8A12 VAL 34 H 0.09 0.11 0.11 -0.55 8.24 8.00 1jv8A12 VAL 34 HA -0.15 0.15 0.57 -0.75 4.13 3.95 1jv8A12 VAL 34 HB 0.02 -0.04 0.18 -0.04 2.12 2.24 1jv8A12 VAL 34 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1jv8A12 VAL 34 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.88 1jv8A12 TYR 35 H -0.15 0.45 0.44 -0.55 8.29 8.48 1jv8A12 TYR 35 HA -0.04 0.18 0.76 -0.75 4.56 4.70 1jv8A12 TYR 35 HB2 -0.57 0.03 -0.00 -0.04 3.06 2.47 1jv8A12 TYR 35 HB3 -0.22 -0.07 0.14 -0.04 2.98 2.79 1jv8A12 TYR 35 HD2 0.05 0.10 0.02 -0.04 7.15 7.27 1jv8A12 TYR 35 HE2 0.06 0.11 -0.10 -0.04 6.85 6.88 1jv8A12 GLY 36 H 0.02 0.28 0.22 -0.55 8.43 8.41 1jv8A12 GLY 36 HA2 -0.21 0.13 0.50 -0.51 4.01 3.92 1jv8A12 GLY 36 HA3 -0.19 0.49 0.39 -0.51 4.01 4.19 1jv8A12 ALA 37 H -2.39 0.04 -0.34 -0.55 8.40 5.17 1jv8A12 ALA 37 HA -0.87 -0.03 0.22 -0.75 4.34 2.91 1jv8A12 ALA 37 HB3 -0.25 0.01 -0.08 -0.04 1.41 1.05 1jv8A12 CYS 38 H -0.30 0.18 -0.75 -0.55 8.50 7.08 1jv8A12 CYS 38 HA 0.03 0.13 0.74 -0.75 4.58 4.72 1jv8A12 CYS 38 HB2 0.01 -0.07 -0.02 -0.04 2.97 2.84 1jv8A12 CYS 38 HB3 -0.05 0.05 -0.23 -0.04 2.97 2.70 1jv8A12 ARG 39 H 0.07 0.13 0.09 -0.55 8.46 8.20 1jv8A12 ARG 39 HA 0.08 0.03 0.31 -0.75 4.34 4.00 1jv8A12 ARG 39 HB2 0.20 0.13 -0.27 -0.04 1.90 1.91 1jv8A12 ARG 39 HB3 0.20 0.00 0.16 -0.04 1.80 2.12 1jv8A12 ARG 39 HG2 0.06 -0.04 0.07 -0.04 1.67 1.72 1jv8A12 ARG 39 HG3 0.07 -0.00 -0.08 -0.04 1.67 1.61 1jv8A12 ARG 39 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 1jv8A12 ARG 39 HD3 0.08 0.02 0.03 -0.04 3.22 3.31 1jv8A12 ALA 40 H 0.18 -0.05 -0.39 -0.55 8.40 7.59 1jv8A12 ALA 40 HA 0.34 0.12 0.42 -0.75 4.34 4.46 1jv8A12 ALA 40 HB3 0.15 0.00 -0.06 -0.04 1.41 1.46 1jv8A12 LYS 41 H 0.06 0.09 0.07 -0.55 8.42 8.09 1jv8A12 LYS 41 HA -0.10 0.18 0.61 -0.75 4.32 4.26 1jv8A12 LYS 41 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 1jv8A12 LYS 41 HB3 -0.08 -0.17 0.20 -0.04 1.79 1.69 1jv8A12 LYS 41 HG2 -0.24 0.02 -0.03 -0.04 1.46 1.16 1jv8A12 LYS 41 HG3 -0.18 0.09 -0.01 -0.04 1.46 1.31 1jv8A12 LYS 41 HD2 -0.65 0.01 -0.01 -0.04 1.69 1.00 1jv8A12 LYS 41 HD3 -0.08 0.06 -0.01 -0.04 1.68 1.61 1jv8A12 LYS 41 HE2 -0.09 -0.09 0.05 -0.04 2.99 2.82 1jv8A12 LYS 41 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.73 1jv8A12 ARG 42 H -0.12 0.15 0.12 -0.55 8.46 8.06 1jv8A12 ARG 42 HA -0.41 0.18 0.55 -0.75 4.34 3.91 1jv8A12 ARG 42 HB2 -0.54 -0.02 -0.03 -0.04 1.90 1.28 1jv8A12 ARG 42 HB3 -1.30 0.03 0.07 -0.04 1.80 0.56 1jv8A12 ARG 42 HG2 -0.26 0.04 -0.05 -0.04 1.67 1.36 1jv8A12 ARG 42 HG3 -0.12 0.01 0.11 -0.04 1.67 1.62 1jv8A12 ARG 42 HD2 -0.51 -0.07 0.03 -0.04 3.22 2.64 1jv8A12 ARG 42 HD3 -0.35 0.04 0.01 -0.04 3.22 2.87 1jv8A12 ASN 43 H -0.03 0.05 -0.16 -0.55 8.53 7.84 1jv8A12 ASN 43 HA 0.38 0.08 0.53 -0.75 4.76 5.00 1jv8A12 ASN 43 HB2 0.26 0.24 0.08 -0.04 2.88 3.42 1jv8A12 ASN 43 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 1jv8A12 ASN 43 HD21 0.26 0.49 -0.02 -0.04 7.03 7.71 1jv8A12 ASN 43 HD22 0.53 0.23 0.05 -0.04 7.74 8.52 1jv8A12 ASN 44 H -0.82 0.44 -0.78 -0.55 8.53 6.83 1jv8A12 ASN 44 HA 0.30 0.25 0.69 -0.75 4.76 5.25 1jv8A12 ASN 44 HB2 0.00 -0.04 -0.24 -0.04 2.88 2.57 1jv8A12 ASN 44 HB3 -0.23 0.13 -0.10 -0.04 2.79 2.55 1jv8A12 ASN 44 HD21 -0.35 0.03 -0.05 -0.04 7.03 6.62 1jv8A12 ASN 44 HD22 -2.93 -0.07 -0.07 -0.04 7.74 4.63 1jv8A12 PHE 45 H 0.50 0.83 0.16 -0.55 8.34 9.27 1jv8A12 PHE 45 HA 0.07 0.17 0.77 -0.75 4.62 4.88 1jv8A12 PHE 45 HB2 0.18 0.02 -0.06 -0.04 3.15 3.25 1jv8A12 PHE 45 HB3 0.08 -0.15 -0.02 -0.04 3.06 2.93 1jv8A12 PHE 45 HD2 0.16 0.09 -0.24 -0.04 7.28 7.25 1jv8A12 PHE 45 HE2 0.19 -0.07 -0.01 -0.04 7.38 7.45 1jv8A12 PHE 45 HZ 0.47 -0.04 -0.06 -0.04 7.32 7.65 1jv8A12 LYS 46 H 0.17 0.17 0.16 -0.55 8.42 8.37 1jv8A12 LYS 46 HA 0.16 0.13 0.49 -0.75 4.32 4.34 1jv8A12 LYS 46 HB2 0.08 0.05 0.11 -0.04 1.87 2.07 1jv8A12 LYS 46 HB3 0.09 -0.05 0.09 -0.04 1.79 1.88 1jv8A12 LYS 46 HG2 0.08 -0.02 -0.05 -0.04 1.46 1.43 1jv8A12 LYS 46 HG3 0.09 0.03 0.09 -0.04 1.46 1.64 1jv8A12 LYS 46 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 1jv8A12 LYS 46 HD3 0.05 -0.01 0.01 -0.04 1.68 1.70 1jv8A12 LYS 46 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1jv8A12 LYS 46 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 1jv8A12 SER 47 H 0.13 0.03 -0.14 -0.55 8.46 7.94 1jv8A12 SER 47 HA -0.40 0.31 0.81 -0.75 4.49 4.46 1jv8A12 SER 47 HB2 -0.16 0.01 0.09 -0.04 3.95 3.84 1jv8A12 SER 47 HB3 -0.04 0.15 -0.18 -0.04 3.93 3.82 1jv8A12 ALA 48 H -0.96 0.27 0.10 -0.55 8.40 7.26 1jv8A12 ALA 48 HA -0.27 0.11 0.31 -0.75 4.34 3.74 1jv8A12 ALA 48 HB3 -0.27 0.05 0.03 -0.04 1.41 1.19 1jv8A12 GLU 49 H -0.21 0.06 -0.28 -0.55 8.60 7.62 1jv8A12 GLU 49 HA -0.10 0.16 0.45 -0.75 4.29 4.05 1jv8A12 GLU 49 HB2 -0.10 -0.01 0.07 -0.04 2.09 2.02 1jv8A12 GLU 49 HB3 -0.07 0.04 -0.04 -0.04 1.99 1.87 1jv8A12 GLU 49 HG2 -0.06 -0.00 0.05 -0.04 2.34 2.29 1jv8A12 GLU 49 HG3 -0.06 0.04 -0.00 -0.04 2.34 2.29 1jv8A12 ASP 50 H -0.08 0.05 -0.26 -0.55 8.40 7.56 1jv8A12 ASP 50 HA -0.02 0.11 0.33 -0.75 4.63 4.30 1jv8A12 ASP 50 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1jv8A12 ASP 50 HB3 0.11 -0.00 0.12 -0.04 2.70 2.89 1jv8A12 CYS 51 H -0.20 0.23 -0.52 -0.55 8.50 7.47 1jv8A12 CYS 51 HA -1.98 0.08 0.32 -0.75 4.58 2.25 1jv8A12 CYS 51 HB2 -0.22 -0.02 -0.13 -0.04 2.97 2.56 1jv8A12 CYS 51 HB3 -0.18 0.16 -0.02 -0.04 2.97 2.89 1jv8A12 MET 52 H -0.18 0.32 -0.25 -0.55 8.47 7.81 1jv8A12 MET 52 HA -0.11 0.12 0.22 -0.75 4.52 4.00 1jv8A12 MET 52 HB2 -0.09 0.14 0.21 -0.04 2.15 2.36 1jv8A12 MET 52 HB3 -0.07 0.02 0.01 -0.04 2.03 1.94 1jv8A12 MET 52 HG2 -0.03 0.04 -0.02 -0.04 2.63 2.57 1jv8A12 MET 52 HG3 -0.01 0.04 -0.04 -0.04 2.56 2.50 1jv8A12 MET 52 HE3 0.00 -0.02 0.03 -0.04 2.10 2.07 1jv8A12 ARG 53 H -0.10 0.80 0.02 -0.55 8.46 8.63 1jv8A12 ARG 53 HA -0.05 0.03 0.31 -0.75 4.34 3.86 1jv8A12 ARG 53 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.86 1jv8A12 ARG 53 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 1jv8A12 ARG 53 HG2 -0.02 0.03 0.10 -0.04 1.67 1.74 1jv8A12 ARG 53 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.56 1jv8A12 ARG 53 HD2 0.00 0.06 -0.21 -0.04 3.22 3.03 1jv8A12 ARG 53 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1jv8A12 THR 54 H -0.15 0.09 -1.02 -0.55 8.28 6.65 1jv8A12 THR 54 HA 0.02 0.08 0.67 -0.75 4.39 4.41 1jv8A12 THR 54 HB -0.23 0.09 0.17 -0.04 4.32 4.31 1jv8A12 THR 54 HG23 0.41 -0.03 -0.12 -0.04 1.22 1.44 1jv8A12 CYS 55 H -0.24 0.70 0.06 -0.55 8.50 8.47 1jv8A12 CYS 55 HA -0.30 0.13 0.90 -0.75 4.58 4.55 1jv8A12 CYS 55 HB2 -0.47 0.09 0.10 -0.04 2.97 2.65 1jv8A12 CYS 55 HB3 -0.93 -0.02 0.16 -0.04 2.97 2.14 1jv8A12 GLY 56 H -0.14 0.29 -0.35 -0.55 8.43 7.68 1jv8A12 GLY 56 HA2 -0.08 0.09 0.62 -0.51 4.01 4.13 1jv8A12 GLY 56 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 1jv8A12 GLY 57 H -0.18 0.08 -0.75 -0.55 8.43 7.03 1jv8A12 GLY 57 HA2 -0.07 0.00 0.30 -0.51 4.01 3.74 1jv8A12 GLY 57 HA3 -0.10 0.16 0.27 -0.51 4.01 3.83 1jv8A12 ALA 58 H -0.05 0.14 -0.17 -0.55 8.40 7.77 1jv8A12 ALA 58 HA -0.01 0.12 0.41 -0.75 4.34 4.11 1jv8A12 ALA 58 HB3 0.01 0.01 0.04 -0.04 1.41 1.43