============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 8 1.000 4.729 -5.327 1.607 -99.200 -91.000 TYR 25 0.840 0.807 11.442 4.961 -99.200 -91.000 PHE 27 1.000 -3.436 3.916 -1.416 -99.200 -91.000 TRP 31 1.040 -9.426 -6.127 -1.172 -99.200 -91.000 TRP6 31 1.020 -9.062 -3.975 -2.164 -99.200 -91.000 TYR 53 0.840 -14.819 -9.372 7.507 -99.200 -91.000 TYR 56 0.840 -3.791 -4.385 8.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA10 MET 1 HA -0.01 -0.09 0.24 -0.75 4.52 3.90 1jgkA10 MET 1 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 1jgkA10 MET 1 HB3 -0.03 -0.15 -0.06 -0.04 2.03 1.76 1jgkA10 MET 1 HG2 -0.02 -0.17 0.09 -0.04 2.63 2.48 1jgkA10 MET 1 HG3 -0.01 0.05 0.08 -0.04 2.56 2.63 1jgkA10 MET 1 HE3 -0.03 -0.01 0.10 -0.04 2.10 2.11 1jgkA10 LYS 2 H -0.01 0.08 0.12 -0.55 8.42 8.05 1jgkA10 LYS 2 HA -0.01 0.18 0.99 -0.75 4.32 4.71 1jgkA10 LYS 2 HB2 -0.01 -0.12 -0.02 -0.04 1.87 1.68 1jgkA10 LYS 2 HB3 -0.01 0.08 0.07 -0.04 1.79 1.89 1jgkA10 LYS 2 HG2 -0.01 0.05 -0.12 -0.04 1.46 1.34 1jgkA10 LYS 2 HG3 -0.01 0.12 -0.63 -0.04 1.46 0.90 1jgkA10 LYS 2 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1jgkA10 LYS 2 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 1jgkA10 LYS 2 HE2 -0.01 0.13 -0.21 -0.04 2.99 2.86 1jgkA10 LYS 2 HE3 -0.01 -0.08 -0.09 -0.04 2.99 2.77 1jgkA10 CYS 3 H -0.01 0.54 -0.03 -0.55 8.50 8.45 1jgkA10 CYS 3 HA -0.01 0.36 0.87 -0.75 4.58 5.04 1jgkA10 CYS 3 HB2 -0.02 0.32 -0.54 -0.04 2.97 2.69 1jgkA10 CYS 3 HB3 -0.02 -0.15 -0.15 -0.04 2.97 2.61 1jgkA10 LYS 4 H -0.01 0.18 0.11 -0.55 8.42 8.14 1jgkA10 LYS 4 HA -0.02 -0.01 0.48 -0.75 4.32 4.02 1jgkA10 LYS 4 HB2 -0.04 -0.05 -0.06 -0.04 1.87 1.68 1jgkA10 LYS 4 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.74 1jgkA10 LYS 4 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.36 1jgkA10 LYS 4 HG3 -0.01 0.04 0.17 -0.04 1.46 1.61 1jgkA10 LYS 4 HD2 -0.06 0.01 -0.22 -0.04 1.69 1.38 1jgkA10 LYS 4 HD3 -0.07 0.05 -0.60 -0.04 1.68 1.02 1jgkA10 LYS 4 HE2 -0.10 -0.01 -0.08 -0.04 2.99 2.76 1jgkA10 LYS 4 HE3 -0.21 0.09 -0.19 -0.04 2.99 2.64 1jgkA10 ILE 5 H -0.03 0.31 -0.13 -0.55 8.25 7.85 1jgkA10 ILE 5 HA -0.02 0.14 0.85 -0.75 4.18 4.39 1jgkA10 ILE 5 HB -0.02 0.05 0.15 -0.04 1.89 2.04 1jgkA10 ILE 5 HG12 -0.03 0.20 -0.00 -0.04 1.49 1.63 1jgkA10 ILE 5 HG13 -0.04 -0.08 -0.11 -0.04 1.21 0.94 1jgkA10 ILE 5 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1jgkA10 ILE 5 HD13 -0.05 0.05 -0.44 -0.04 0.88 0.40 1jgkA10 CYS 6 H 0.00 0.18 0.08 -0.55 8.50 8.22 1jgkA10 CYS 6 HA -0.01 -0.01 0.40 -0.75 4.58 4.21 1jgkA10 CYS 6 HB2 -0.07 0.00 -0.80 -0.04 2.97 2.07 1jgkA10 CYS 6 HB3 -0.10 0.28 -0.36 -0.04 2.97 2.74 1jgkA10 ASN 7 H 0.01 0.11 0.12 -0.55 8.53 8.23 1jgkA10 ASN 7 HA 0.10 0.10 0.47 -0.75 4.76 4.68 1jgkA10 ASN 7 HB2 0.02 0.08 0.13 -0.04 2.88 3.06 1jgkA10 ASN 7 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 1jgkA10 ASN 7 HD21 0.08 -0.03 0.14 -0.04 7.03 7.18 1jgkA10 ASN 7 HD22 0.05 -0.02 0.06 -0.04 7.74 7.79 1jgkA10 PHE 8 H 0.28 0.03 0.25 -0.55 8.34 8.34 1jgkA10 PHE 8 HA 0.01 0.08 0.39 -0.75 4.62 4.35 1jgkA10 PHE 8 HB2 0.04 -0.05 0.15 -0.04 3.15 3.25 1jgkA10 PHE 8 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 1jgkA10 PHE 8 HD2 0.02 -0.02 0.03 -0.04 7.28 7.26 1jgkA10 PHE 8 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1jgkA10 PHE 8 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1jgkA10 ASP 9 H 0.09 0.13 0.14 -0.55 8.40 8.21 1jgkA10 ASP 9 HA 0.08 -0.01 0.34 -0.75 4.63 4.28 1jgkA10 ASP 9 HB2 0.15 -0.08 -0.74 -0.04 2.71 1.99 1jgkA10 ASP 9 HB3 0.07 0.09 0.14 -0.04 2.70 2.96 1jgkA10 THR 10 H -0.01 0.18 -0.66 -0.55 8.28 7.23 1jgkA10 THR 10 HA -0.01 -0.02 0.31 -0.75 4.39 3.92 1jgkA10 THR 10 HB 0.02 0.26 -0.02 -0.04 4.32 4.54 1jgkA10 THR 10 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 1jgkA10 CYS 11 H -0.08 0.01 -0.06 -0.55 8.50 7.82 1jgkA10 CYS 11 HA -0.04 -0.03 0.43 -0.75 4.58 4.18 1jgkA10 CYS 11 HB2 -0.02 0.28 -0.51 -0.04 2.97 2.68 1jgkA10 CYS 11 HB3 -0.07 -0.12 -0.47 -0.04 2.97 2.27 1jgkA10 ARG 12 H -0.06 0.11 0.00 -0.55 8.46 7.97 1jgkA10 ARG 12 HA -0.13 0.17 0.51 -0.75 4.34 4.13 1jgkA10 ARG 12 HB2 -0.05 0.06 0.01 -0.04 1.90 1.89 1jgkA10 ARG 12 HB3 -0.06 -0.04 0.13 -0.04 1.80 1.79 1jgkA10 ARG 12 HG2 -0.07 -0.04 -0.17 -0.04 1.67 1.35 1jgkA10 ARG 12 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.60 1jgkA10 ARG 12 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.12 1jgkA10 ARG 12 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 1jgkA10 ALA 13 H -0.05 0.14 0.01 -0.55 8.40 7.95 1jgkA10 ALA 13 HA -0.05 0.04 0.23 -0.75 4.34 3.81 1jgkA10 ALA 13 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 1jgkA10 GLY 14 H -0.04 0.89 0.19 -0.55 8.43 8.91 1jgkA10 GLY 14 HA2 -0.02 0.06 0.51 -0.51 4.01 4.05 1jgkA10 GLY 14 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.78 1jgkA10 GLU 15 H -0.02 0.53 0.10 -0.55 8.60 8.66 1jgkA10 GLU 15 HA -0.01 0.21 0.88 -0.75 4.29 4.61 1jgkA10 GLU 15 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 1jgkA10 GLU 15 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1jgkA10 GLU 15 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.30 1jgkA10 GLU 15 HG3 -0.01 0.16 -0.21 -0.04 2.34 2.25 1jgkA10 LEU 16 H -0.01 0.25 -0.05 -0.55 8.37 8.01 1jgkA10 LEU 16 HA -0.02 0.35 0.99 -0.75 4.35 4.91 1jgkA10 LEU 16 HB2 -0.02 -0.12 -0.06 -0.04 1.64 1.39 1jgkA10 LEU 16 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 1jgkA10 LEU 16 HG -0.01 0.01 -0.38 -0.04 1.64 1.22 1jgkA10 LEU 16 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.67 1jgkA10 LEU 16 HD23 -0.01 0.01 -0.29 -0.04 0.89 0.56 1jgkA10 LYS 17 H -0.01 0.54 0.17 -0.55 8.42 8.56 1jgkA10 LYS 17 HA -0.01 0.19 0.74 -0.75 4.32 4.49 1jgkA10 LYS 17 HB2 -0.00 0.04 -0.27 -0.04 1.87 1.59 1jgkA10 LYS 17 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 1jgkA10 LYS 17 HG2 0.00 0.03 0.10 -0.04 1.46 1.56 1jgkA10 LYS 17 HG3 -0.00 0.02 0.15 -0.04 1.46 1.59 1jgkA10 LYS 17 HD2 -0.00 0.09 -0.06 -0.04 1.69 1.68 1jgkA10 LYS 17 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1jgkA10 LYS 17 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1jgkA10 LYS 17 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1jgkA10 VAL 18 H -0.00 0.23 0.17 -0.55 8.24 8.09 1jgkA10 VAL 18 HA -0.01 0.14 0.98 -0.75 4.13 4.48 1jgkA10 VAL 18 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 1jgkA10 VAL 18 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 1jgkA10 VAL 18 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 1jgkA10 CYS 19 H -0.02 0.14 -0.04 -0.55 8.50 8.03 1jgkA10 CYS 19 HA -0.00 -0.02 0.36 -0.75 4.58 4.16 1jgkA10 CYS 19 HB2 0.01 0.12 -0.30 -0.04 2.97 2.75 1jgkA10 CYS 19 HB3 -0.01 0.25 -0.28 -0.04 2.97 2.89 1jgkA10 ALA 20 H -0.03 0.08 0.09 -0.55 8.40 7.98 1jgkA10 ALA 20 HA -0.13 0.41 0.85 -0.75 4.34 4.71 1jgkA10 ALA 20 HB3 -0.06 -0.07 0.01 -0.04 1.41 1.26 1jgkA10 SER 21 H -0.03 0.01 -0.03 -0.55 8.46 7.86 1jgkA10 SER 21 HA -0.02 0.08 0.38 -0.75 4.49 4.18 1jgkA10 SER 21 HB2 -0.01 -0.17 0.08 -0.04 3.95 3.82 1jgkA10 SER 21 HB3 -0.01 0.06 0.05 -0.04 3.93 4.00 1jgkA10 GLY 22 H -0.02 -0.02 -0.20 -0.55 8.43 7.64 1jgkA10 GLY 22 HA2 -0.03 0.22 0.56 -0.51 4.01 4.25 1jgkA10 GLY 22 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 1jgkA10 GLU 23 H 0.04 0.11 0.02 -0.55 8.60 8.22 1jgkA10 GLU 23 HA 0.28 0.22 0.58 -0.75 4.29 4.61 1jgkA10 GLU 23 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 1jgkA10 GLU 23 HB3 0.10 0.02 0.21 -0.04 1.99 2.27 1jgkA10 GLU 23 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 1jgkA10 GLU 23 HG3 0.12 0.09 -0.02 -0.04 2.34 2.49 1jgkA10 LYS 24 H -0.08 0.34 -0.74 -0.55 8.42 7.38 1jgkA10 LYS 24 HA 0.17 0.14 0.74 -0.75 4.32 4.62 1jgkA10 LYS 24 HB2 -0.03 -0.30 -0.27 -0.04 1.87 1.24 1jgkA10 LYS 24 HB3 -0.01 0.19 -0.23 -0.04 1.79 1.69 1jgkA10 LYS 24 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 1jgkA10 LYS 24 HG3 0.07 0.17 -0.13 -0.04 1.46 1.53 1jgkA10 LYS 24 HD2 0.04 0.08 -0.17 -0.04 1.69 1.59 1jgkA10 LYS 24 HD3 0.02 -0.26 -0.24 -0.04 1.68 1.15 1jgkA10 LYS 24 HE2 0.00 -0.20 -0.08 -0.04 2.99 2.68 1jgkA10 LYS 24 HE3 0.02 0.11 -0.07 -0.04 2.99 3.02 1jgkA10 TYR 25 H 0.36 0.49 0.21 -0.55 8.29 8.80 1jgkA10 TYR 25 HA 0.04 0.33 1.06 -0.75 4.56 5.23 1jgkA10 TYR 25 HB2 0.06 0.01 0.14 -0.04 3.06 3.23 1jgkA10 TYR 25 HB3 0.05 -0.05 -0.11 -0.04 2.98 2.83 1jgkA10 TYR 25 HD2 0.02 -0.05 -0.35 -0.04 7.15 6.73 1jgkA10 TYR 25 HE2 0.01 -0.07 -0.10 -0.04 6.85 6.65 1jgkA10 CYS 26 H 0.06 0.69 0.45 -0.55 8.50 9.14 1jgkA10 CYS 26 HA 0.00 0.18 0.85 -0.75 4.58 4.86 1jgkA10 CYS 26 HB2 0.01 0.14 0.34 -0.04 2.97 3.41 1jgkA10 CYS 26 HB3 -0.03 -0.09 0.07 -0.04 2.97 2.88 1jgkA10 PHE 27 H -0.16 0.34 0.33 -0.55 8.34 8.30 1jgkA10 PHE 27 HA 0.02 0.35 0.62 -0.75 4.62 4.86 1jgkA10 PHE 27 HB2 -0.02 -0.04 -0.22 -0.04 3.15 2.83 1jgkA10 PHE 27 HB3 0.02 0.01 -0.09 -0.04 3.06 2.96 1jgkA10 PHE 27 HD2 0.03 0.04 -0.25 -0.04 7.28 7.05 1jgkA10 PHE 27 HE2 0.06 0.06 -0.36 -0.04 7.38 7.10 1jgkA10 PHE 27 HZ 0.06 0.03 -0.14 -0.04 7.32 7.24 1jgkA10 LYS 28 H 0.07 0.55 0.26 -0.55 8.42 8.75 1jgkA10 LYS 28 HA -0.02 0.08 0.75 -0.75 4.32 4.38 1jgkA10 LYS 28 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1jgkA10 LYS 28 HB3 -0.00 0.03 0.23 -0.04 1.79 2.01 1jgkA10 LYS 28 HG2 -0.01 -0.00 -0.26 -0.04 1.46 1.15 1jgkA10 LYS 28 HG3 0.05 -0.07 -0.21 -0.04 1.46 1.20 1jgkA10 LYS 28 HD2 -0.42 -0.06 -0.07 -0.04 1.69 1.11 1jgkA10 LYS 28 HD3 -0.13 0.04 -0.04 -0.04 1.68 1.51 1jgkA10 LYS 28 HE2 -0.68 0.00 -0.03 -0.04 2.99 2.24 1jgkA10 LYS 28 HE3 -0.15 0.03 -0.03 -0.04 2.99 2.81 1jgkA10 GLU 29 H 0.14 0.70 0.07 -0.55 8.60 8.95 1jgkA10 GLU 29 HA -0.02 0.32 0.55 -0.75 4.29 4.39 1jgkA10 GLU 29 HB2 0.28 0.35 0.25 -0.04 2.09 2.93 1jgkA10 GLU 29 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1jgkA10 GLU 29 HG2 -0.18 -0.01 -0.30 -0.04 2.34 1.81 1jgkA10 GLU 29 HG3 0.24 -0.04 -0.28 -0.04 2.34 2.22 1jgkA10 SER 30 H 0.08 0.75 0.17 -0.55 8.46 8.91 1jgkA10 SER 30 HA 0.13 0.02 0.61 -0.75 4.49 4.49 1jgkA10 SER 30 HB2 -0.00 -0.00 -0.02 -0.04 3.95 3.89 1jgkA10 SER 30 HB3 0.11 0.11 0.13 -0.04 3.93 4.24 1jgkA10 TRP 31 H 0.36 0.72 0.44 -0.55 7.97 8.94 1jgkA10 TRP 31 HA 0.07 0.07 0.59 -0.75 4.62 4.59 1jgkA10 TRP 31 HB2 0.06 0.17 0.29 -0.04 3.23 3.70 1jgkA10 TRP 31 HB3 0.05 -0.09 0.09 -0.04 3.23 3.24 1jgkA10 TRP 31 HD1 0.06 0.07 0.05 -0.04 7.22 7.36 1jgkA10 TRP 31 HE1 0.05 -0.05 0.05 -0.04 10.20 10.21 1jgkA10 TRP 31 HE3 0.07 0.08 0.02 -0.04 7.59 7.72 1jgkA10 TRP 31 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.38 1jgkA10 TRP 31 HZ3 0.09 0.00 -0.01 -0.04 7.13 7.17 1jgkA10 TRP 31 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.14 1jgkA10 ARG 32 H 0.14 0.17 0.07 -0.55 8.46 8.29 1jgkA10 ARG 32 HA 0.11 0.08 0.81 -0.75 4.34 4.58 1jgkA10 ARG 32 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 1jgkA10 ARG 32 HB3 0.11 -0.02 0.05 -0.04 1.80 1.90 1jgkA10 ARG 32 HG2 0.06 0.03 -0.02 -0.04 1.67 1.70 1jgkA10 ARG 32 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 1jgkA10 ARG 32 HD2 -0.00 0.13 0.05 -0.04 3.22 3.36 1jgkA10 ARG 32 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1jgkA10 GLU 33 H 0.09 0.30 0.31 -0.55 8.60 8.75 1jgkA10 GLU 33 HA 0.10 0.17 0.79 -0.75 4.29 4.60 1jgkA10 GLU 33 HB2 0.11 0.06 -0.28 -0.04 2.09 1.93 1jgkA10 GLU 33 HB3 0.06 -0.20 0.12 -0.04 1.99 1.93 1jgkA10 GLU 33 HG2 0.04 -0.24 0.18 -0.04 2.34 2.28 1jgkA10 GLU 33 HG3 0.08 0.14 0.16 -0.04 2.34 2.68 1jgkA10 ALA 34 H 0.04 0.17 0.19 -0.55 8.40 8.25 1jgkA10 ALA 34 HA 0.02 0.16 0.59 -0.75 4.34 4.36 1jgkA10 ALA 34 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1jgkA10 ARG 35 H 0.03 -0.05 -0.14 -0.55 8.46 7.74 1jgkA10 ARG 35 HA 0.01 0.22 0.85 -0.75 4.34 4.67 1jgkA10 ARG 35 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.80 1jgkA10 ARG 35 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1jgkA10 ARG 35 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1jgkA10 ARG 35 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1jgkA10 ARG 35 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1jgkA10 ARG 35 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1jgkA10 GLY 36 H 0.04 0.01 -0.06 -0.55 8.43 7.87 1jgkA10 GLY 36 HA2 0.03 0.11 0.33 -0.51 4.01 3.96 1jgkA10 GLY 36 HA3 0.03 0.06 0.32 -0.51 4.01 3.90 1jgkA10 THR 37 H 0.05 0.25 0.16 -0.55 8.28 8.19 1jgkA10 THR 37 HA 0.11 0.24 0.89 -0.75 4.39 4.87 1jgkA10 THR 37 HB 0.05 -0.03 0.02 -0.04 4.32 4.32 1jgkA10 THR 37 HG23 0.07 0.06 -0.20 -0.04 1.22 1.10 1jgkA10 ARG 38 H 0.18 0.66 0.27 -0.55 8.46 9.02 1jgkA10 ARG 38 HA 0.11 0.14 0.86 -0.75 4.34 4.69 1jgkA10 ARG 38 HB2 0.10 -0.02 0.02 -0.04 1.90 1.96 1jgkA10 ARG 38 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 1jgkA10 ARG 38 HG2 0.06 0.30 -0.13 -0.04 1.67 1.85 1jgkA10 ARG 38 HG3 0.03 -0.05 -0.22 -0.04 1.67 1.39 1jgkA10 ARG 38 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1jgkA10 ARG 38 HD3 0.05 0.00 0.05 -0.04 3.22 3.28 1jgkA10 ILE 39 H 0.15 0.17 0.18 -0.55 8.25 8.20 1jgkA10 ILE 39 HA 0.20 0.22 0.97 -0.75 4.18 4.82 1jgkA10 ILE 39 HB 0.22 -0.16 0.20 -0.04 1.89 2.11 1jgkA10 ILE 39 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1jgkA10 ILE 39 HG13 0.11 -0.01 -0.28 -0.04 1.21 0.99 1jgkA10 ILE 39 HG23 0.16 -0.00 -0.26 -0.04 0.93 0.79 1jgkA10 ILE 39 HD13 0.13 0.03 -0.11 -0.04 0.88 0.89 1jgkA10 GLU 40 H 0.23 0.59 0.16 -0.55 8.60 9.04 1jgkA10 GLU 40 HA 0.13 0.09 0.89 -0.75 4.29 4.66 1jgkA10 GLU 40 HB2 0.41 0.04 0.04 -0.04 2.09 2.53 1jgkA10 GLU 40 HB3 0.32 0.03 0.12 -0.04 1.99 2.42 1jgkA10 GLU 40 HG2 0.13 0.04 -0.05 -0.04 2.34 2.42 1jgkA10 GLU 40 HG3 0.14 -0.02 -0.02 -0.04 2.34 2.40 1jgkA10 ARG 41 H 0.04 0.07 0.07 -0.55 8.46 8.08 1jgkA10 ARG 41 HA -0.21 0.27 0.87 -0.75 4.34 4.51 1jgkA10 ARG 41 HB2 0.01 -0.12 0.11 -0.04 1.90 1.86 1jgkA10 ARG 41 HB3 -0.12 0.05 0.02 -0.04 1.80 1.71 1jgkA10 ARG 41 HG2 -0.10 0.11 -0.26 -0.04 1.67 1.38 1jgkA10 ARG 41 HG3 0.05 -0.14 -0.06 -0.04 1.67 1.48 1jgkA10 ARG 41 HD2 0.26 -0.04 -0.04 -0.04 3.22 3.36 1jgkA10 ARG 41 HD3 0.05 0.02 0.03 -0.04 3.22 3.29 1jgkA10 GLY 42 H -0.64 0.28 0.21 -0.55 8.43 7.73 1jgkA10 GLY 42 HA2 -0.21 0.02 0.32 -0.51 4.01 3.63 1jgkA10 GLY 42 HA3 -0.53 0.10 0.43 -0.51 4.01 3.49 1jgkA10 CYS 43 H 0.08 0.18 0.14 -0.55 8.50 8.36 1jgkA10 CYS 43 HA 0.10 0.24 0.93 -0.75 4.58 5.09 1jgkA10 CYS 43 HB2 0.02 0.04 -0.08 -0.04 2.97 2.91 1jgkA10 CYS 43 HB3 0.07 -0.04 0.18 -0.04 2.97 3.14 1jgkA10 ALA 44 H 0.35 0.76 0.35 -0.55 8.40 9.32 1jgkA10 ALA 44 HA 0.14 0.13 0.64 -0.75 4.34 4.49 1jgkA10 ALA 44 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 1jgkA10 ALA 45 H 0.03 0.07 0.22 -0.55 8.40 8.18 1jgkA10 ALA 45 HA 0.05 0.21 0.82 -0.75 4.34 4.67 1jgkA10 ALA 45 HB3 0.07 0.07 0.04 -0.04 1.41 1.55 1jgkA10 THR 46 H -0.06 -0.09 0.13 -0.55 8.28 7.72 1jgkA10 THR 46 HA -0.07 0.15 0.52 -0.75 4.39 4.23 1jgkA10 THR 46 HB -0.14 -0.03 0.06 -0.04 4.32 4.17 1jgkA10 THR 46 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 1jgkA10 CYS 47 H -0.14 -0.09 -0.15 -0.55 8.50 7.56 1jgkA10 CYS 47 HA -0.13 -0.04 0.23 -0.75 4.58 3.89 1jgkA10 CYS 47 HB2 -0.12 -0.06 -0.39 -0.04 2.97 2.36 1jgkA10 CYS 47 HB3 -0.12 0.15 0.04 -0.04 2.97 3.00 1jgkA10 PRO 48 HA -0.10 0.13 0.37 -0.51 4.44 4.33 1jgkA10 PRO 48 HB2 -0.12 0.08 0.12 -0.04 2.28 2.32 1jgkA10 PRO 48 HB3 -0.11 -0.01 0.04 -0.04 2.02 1.91 1jgkA10 PRO 48 HG2 -0.19 0.08 -0.09 -0.04 2.03 1.80 1jgkA10 PRO 48 HG3 -0.19 0.00 -0.02 -0.04 2.03 1.78 1jgkA10 PRO 48 HD2 -0.24 0.06 0.03 -0.04 3.68 3.49 1jgkA10 PRO 48 HD3 -0.23 -0.04 -0.05 -0.04 3.65 3.29 1jgkA10 LYS 49 H -0.10 0.05 0.13 -0.55 8.42 7.95 1jgkA10 LYS 49 HA -0.14 0.25 0.87 -0.75 4.32 4.55 1jgkA10 LYS 49 HB2 -0.10 -0.05 0.21 -0.04 1.87 1.89 1jgkA10 LYS 49 HB3 -0.09 0.06 0.01 -0.04 1.79 1.73 1jgkA10 LYS 49 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1jgkA10 LYS 49 HG3 -0.08 -0.06 0.00 -0.04 1.46 1.28 1jgkA10 LYS 49 HD2 -0.07 -0.04 -0.17 -0.04 1.69 1.37 1jgkA10 LYS 49 HD3 -0.08 0.05 0.06 -0.04 1.68 1.67 1jgkA10 LYS 49 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1jgkA10 LYS 49 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1jgkA10 GLY 50 H -0.13 0.22 0.21 -0.55 8.43 8.18 1jgkA10 GLY 50 HA2 -0.13 0.08 0.48 -0.51 4.01 3.93 1jgkA10 GLY 50 HA3 -0.18 0.19 0.47 -0.51 4.01 3.98 1jgkA10 SER 51 H -0.17 -0.08 0.28 -0.55 8.46 7.94 1jgkA10 SER 51 HA -0.21 0.28 0.89 -0.75 4.49 4.70 1jgkA10 SER 51 HB2 -0.72 -0.13 -0.04 -0.04 3.95 3.02 1jgkA10 SER 51 HB3 -0.38 0.10 0.09 -0.04 3.93 3.70 1jgkA10 VAL 52 H -0.36 0.22 0.14 -0.55 8.24 7.69 1jgkA10 VAL 52 HA -0.07 0.09 0.34 -0.75 4.13 3.74 1jgkA10 VAL 52 HB -0.02 0.06 0.04 -0.04 2.12 2.16 1jgkA10 VAL 52 HG13 -0.06 0.02 0.07 -0.04 0.97 0.96 1jgkA10 VAL 52 HG23 -0.38 -0.06 0.03 -0.04 0.95 0.49 1jgkA10 TYR 53 H -0.97 -0.06 -0.61 -0.55 8.29 6.10 1jgkA10 TYR 53 HA 0.02 0.22 0.77 -0.75 4.56 4.82 1jgkA10 TYR 53 HB2 0.04 0.05 0.12 -0.04 3.06 3.23 1jgkA10 TYR 53 HB3 0.02 0.03 -0.14 -0.04 2.98 2.85 1jgkA10 TYR 53 HD2 0.02 0.06 -0.27 -0.04 7.15 6.93 1jgkA10 TYR 53 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 1jgkA10 GLY 54 H -0.13 0.49 -0.16 -0.55 8.43 8.08 1jgkA10 GLY 54 HA2 0.15 0.26 0.94 -0.51 4.01 4.86 1jgkA10 GLY 54 HA3 -0.05 -0.12 0.39 -0.51 4.01 3.72 1jgkA10 LEU 55 H -0.21 -0.09 0.18 -0.55 8.37 7.70 1jgkA10 LEU 55 HA -0.72 0.16 0.47 -0.75 4.35 3.51 1jgkA10 LEU 55 HB2 -0.89 0.01 -0.15 -0.04 1.64 0.57 1jgkA10 LEU 55 HB3 -1.36 0.15 -0.17 -0.04 1.64 0.22 1jgkA10 LEU 55 HG -0.29 -0.13 0.24 -0.04 1.64 1.43 1jgkA10 LEU 55 HD13 -0.27 0.13 -0.01 -0.04 0.93 0.73 1jgkA10 LEU 55 HD23 -0.16 0.01 -0.18 -0.04 0.89 0.52 1jgkA10 TYR 56 H -0.09 0.62 0.01 -0.55 8.29 8.27 1jgkA10 TYR 56 HA -0.15 0.07 0.51 -0.75 4.56 4.24 1jgkA10 TYR 56 HB2 -0.11 0.15 0.19 -0.04 3.06 3.25 1jgkA10 TYR 56 HB3 -0.10 -0.21 0.30 -0.04 2.98 2.93 1jgkA10 TYR 56 HD2 -0.10 -0.03 -0.06 -0.04 7.15 6.92 1jgkA10 TYR 56 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 1jgkA10 VAL 57 H -0.29 0.25 0.12 -0.55 8.24 7.77 1jgkA10 VAL 57 HA -0.04 0.15 0.49 -0.75 4.13 3.98 1jgkA10 VAL 57 HB -0.18 0.06 0.03 -0.04 2.12 1.99 1jgkA10 VAL 57 HG13 -0.08 -0.03 -0.22 -0.04 0.97 0.60 1jgkA10 VAL 57 HG23 -0.20 -0.01 -0.31 -0.04 0.95 0.38 1jgkA10 LEU 58 H 0.02 0.37 0.17 -0.55 8.37 8.38 1jgkA10 LEU 58 HA -0.11 0.20 0.91 -0.75 4.35 4.59 1jgkA10 LEU 58 HB2 -0.11 0.02 -0.12 -0.04 1.64 1.39 1jgkA10 LEU 58 HB3 -0.01 -0.08 0.25 -0.04 1.64 1.75 1jgkA10 LEU 58 HG -0.00 0.07 -0.26 -0.04 1.64 1.41 1jgkA10 LEU 58 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.82 1jgkA10 LEU 58 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1jgkA10 CYS 59 H -0.01 0.20 0.04 -0.55 8.50 8.18 1jgkA10 CYS 59 HA 0.16 0.16 0.44 -0.75 4.58 4.59 1jgkA10 CYS 59 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 1jgkA10 CYS 59 HB3 0.12 0.05 -0.12 -0.04 2.97 2.98 1jgkA10 CYS 60 H 0.14 0.53 0.21 -0.55 8.50 8.83 1jgkA10 CYS 60 HA 0.14 0.12 0.74 -0.75 4.58 4.83 1jgkA10 CYS 60 HB2 0.05 0.03 0.13 -0.04 2.97 3.14 1jgkA10 CYS 60 HB3 0.05 0.02 -0.02 -0.04 2.97 2.98 1jgkA10 THR 61 H 0.04 0.24 0.23 -0.55 8.28 8.25 1jgkA10 THR 61 HA -0.07 0.47 0.43 -0.75 4.39 4.47 1jgkA10 THR 61 HB -0.20 -0.07 0.07 -0.04 4.32 4.07 1jgkA10 THR 61 HG23 -0.61 0.03 0.18 -0.04 1.22 0.78 1jgkA10 THR 62 H -0.08 0.13 -0.03 -0.55 8.28 7.76 1jgkA10 THR 62 HA -0.03 -0.08 0.39 -0.75 4.39 3.92 1jgkA10 THR 62 HB -0.01 0.15 0.23 -0.04 4.32 4.65 1jgkA10 THR 62 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 1jgkA10 ASP 63 H -0.02 0.03 0.05 -0.55 8.40 7.91 1jgkA10 ASP 63 HA -0.00 -0.05 0.41 -0.75 4.63 4.23 1jgkA10 ASP 63 HB2 -0.00 -0.05 -0.32 -0.04 2.71 2.30 1jgkA10 ASP 63 HB3 0.01 0.25 0.21 -0.04 2.70 3.12 1jgkA10 ASP 64 H 0.00 0.11 0.10 -0.55 8.40 8.06 1jgkA10 ASP 64 HA 0.01 -0.04 0.42 -0.75 4.63 4.26 1jgkA10 ASP 64 HB2 0.03 0.05 -0.67 -0.04 2.71 2.07 1jgkA10 ASP 64 HB3 0.04 0.07 0.15 -0.04 2.70 2.92 1jgkA10 CYS 65 H 0.02 0.73 0.17 -0.55 8.50 8.87 1jgkA10 CYS 65 HA 0.00 0.08 0.46 -0.75 4.58 4.37 1jgkA10 CYS 65 HB2 0.02 0.06 -0.37 -0.04 2.97 2.64 1jgkA10 CYS 65 HB3 0.03 0.19 -0.09 -0.04 2.97 3.05 1jgkA10 ASN 66 H -0.01 0.00 -1.40 -0.55 8.53 6.57 1jgkA10 ASN 66 HA -0.06 0.16 0.31 -0.75 4.76 4.42 1jgkA10 ASN 66 HB2 -0.03 0.08 -0.05 -0.04 2.88 2.84 1jgkA10 ASN 66 HB3 -0.03 -0.18 -0.09 -0.04 2.79 2.45 1jgkA10 ASN 66 HD21 -0.02 0.01 0.10 -0.04 7.03 7.09 1jgkA10 ASN 66 HD22 -0.01 -0.01 0.14 -0.04 7.74 7.82