============================================================================= 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 4.275 -5.646 1.524 -99.200 -91.000 TYR 25 0.840 -1.705 9.984 2.962 -99.200 -91.000 PHE 27 1.000 -3.807 3.618 -0.966 -99.200 -91.000 TRP 31 1.040 -10.264 -6.815 -0.400 -99.200 -91.000 TRP6 31 1.020 -10.777 -4.860 -1.688 -99.200 -91.000 TYR 53 0.840 -15.983 -8.179 3.289 -99.200 -91.000 TYR 56 0.840 -2.596 -4.956 8.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA3 MET 1 HA 0.01 -0.09 0.21 -0.75 4.52 3.89 1jgkA3 MET 1 HB2 0.02 0.09 0.01 -0.04 2.15 2.22 1jgkA3 MET 1 HB3 0.02 -0.13 -0.01 -0.04 2.03 1.86 1jgkA3 MET 1 HG2 0.01 0.16 0.28 -0.04 2.63 3.04 1jgkA3 MET 1 HG3 0.01 -0.09 0.13 -0.04 2.56 2.57 1jgkA3 MET 1 HE3 0.02 -0.03 0.07 -0.04 2.10 2.12 1jgkA3 LYS 2 H 0.01 0.07 0.18 -0.55 8.42 8.12 1jgkA3 LYS 2 HA 0.01 0.18 0.90 -0.75 4.32 4.66 1jgkA3 LYS 2 HB2 0.01 -0.13 -0.04 -0.04 1.87 1.66 1jgkA3 LYS 2 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 1jgkA3 LYS 2 HG2 0.01 0.32 -0.04 -0.04 1.46 1.71 1jgkA3 LYS 2 HG3 0.01 -0.10 -0.52 -0.04 1.46 0.81 1jgkA3 LYS 2 HD2 0.00 -0.09 -0.10 -0.04 1.69 1.47 1jgkA3 LYS 2 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 1jgkA3 LYS 2 HE2 0.00 0.05 -0.07 -0.04 2.99 2.94 1jgkA3 LYS 2 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 1jgkA3 CYS 3 H 0.01 0.53 0.03 -0.55 8.50 8.52 1jgkA3 CYS 3 HA 0.02 0.47 0.92 -0.75 4.58 5.23 1jgkA3 CYS 3 HB2 0.03 -0.09 -0.41 -0.04 2.97 2.45 1jgkA3 CYS 3 HB3 0.02 -0.08 -0.11 -0.04 2.97 2.75 1jgkA3 LYS 4 H 0.01 0.20 0.07 -0.55 8.42 8.15 1jgkA3 LYS 4 HA 0.00 -0.05 0.51 -0.75 4.32 4.02 1jgkA3 LYS 4 HB2 -0.01 0.05 -0.04 -0.04 1.87 1.83 1jgkA3 LYS 4 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 1jgkA3 LYS 4 HG2 0.01 -0.03 0.13 -0.04 1.46 1.53 1jgkA3 LYS 4 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.45 1jgkA3 LYS 4 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 1jgkA3 LYS 4 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1jgkA3 LYS 4 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1jgkA3 LYS 4 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1jgkA3 ILE 5 H 0.00 0.28 -0.27 -0.55 8.25 7.71 1jgkA3 ILE 5 HA 0.01 0.09 0.74 -0.75 4.18 4.26 1jgkA3 ILE 5 HB 0.00 0.03 0.26 -0.04 1.89 2.13 1jgkA3 ILE 5 HG12 -0.03 -0.17 -0.16 -0.04 1.49 1.09 1jgkA3 ILE 5 HG13 -0.00 0.19 0.13 -0.04 1.21 1.48 1jgkA3 ILE 5 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1jgkA3 ILE 5 HD13 -0.00 -0.03 -0.00 -0.04 0.88 0.81 1jgkA3 CYS 6 H 0.05 0.27 0.18 -0.55 8.50 8.46 1jgkA3 CYS 6 HA 0.02 0.10 0.51 -0.75 4.58 4.46 1jgkA3 CYS 6 HB2 0.00 0.13 -0.44 -0.04 2.97 2.62 1jgkA3 CYS 6 HB3 -0.00 -0.05 -0.14 -0.04 2.97 2.74 1jgkA3 ASN 7 H 0.04 0.13 0.07 -0.55 8.53 8.22 1jgkA3 ASN 7 HA 0.09 0.45 0.66 -0.75 4.76 5.20 1jgkA3 ASN 7 HB2 0.04 -0.07 0.12 -0.04 2.88 2.93 1jgkA3 ASN 7 HB3 0.06 0.07 0.08 -0.04 2.79 2.96 1jgkA3 ASN 7 HD21 0.04 0.02 0.08 -0.04 7.03 7.13 1jgkA3 ASN 7 HD22 0.04 -0.01 0.08 -0.04 7.74 7.80 1jgkA3 PHE 8 H 0.12 -0.05 -0.67 -0.55 8.34 7.18 1jgkA3 PHE 8 HA -0.01 0.04 0.30 -0.75 4.62 4.20 1jgkA3 PHE 8 HB2 -0.01 0.00 -0.61 -0.04 3.15 2.49 1jgkA3 PHE 8 HB3 -0.00 0.08 -0.06 -0.04 3.06 3.04 1jgkA3 PHE 8 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 1jgkA3 PHE 8 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 1jgkA3 PHE 8 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.19 1jgkA3 ASP 9 H -0.20 0.13 0.05 -0.55 8.40 7.83 1jgkA3 ASP 9 HA 0.00 0.01 0.37 -0.75 4.63 4.26 1jgkA3 ASP 9 HB2 0.15 0.01 -0.66 -0.04 2.71 2.17 1jgkA3 ASP 9 HB3 0.06 0.09 0.15 -0.04 2.70 2.96 1jgkA3 THR 10 H 0.02 0.66 -0.87 -0.55 8.28 7.54 1jgkA3 THR 10 HA -0.02 0.17 0.69 -0.75 4.39 4.48 1jgkA3 THR 10 HB 0.01 0.04 -0.20 -0.04 4.32 4.13 1jgkA3 THR 10 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1jgkA3 CYS 11 H -0.06 0.16 -0.36 -0.55 8.50 7.69 1jgkA3 CYS 11 HA -0.02 0.11 0.44 -0.75 4.58 4.35 1jgkA3 CYS 11 HB2 0.01 0.30 -0.38 -0.04 2.97 2.86 1jgkA3 CYS 11 HB3 0.00 -0.23 -0.01 -0.04 2.97 2.69 1jgkA3 ARG 12 H -0.04 0.16 -0.06 -0.55 8.46 7.97 1jgkA3 ARG 12 HA -0.11 0.20 0.75 -0.75 4.34 4.43 1jgkA3 ARG 12 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 1jgkA3 ARG 12 HB3 -0.05 0.04 0.09 -0.04 1.80 1.84 1jgkA3 ARG 12 HG2 -0.10 -0.02 -0.28 -0.04 1.67 1.23 1jgkA3 ARG 12 HG3 -0.06 0.05 -0.08 -0.04 1.67 1.54 1jgkA3 ARG 12 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.05 1jgkA3 ARG 12 HD3 -0.09 0.02 -0.06 -0.04 3.22 3.05 1jgkA3 ALA 13 H -0.03 0.17 0.02 -0.55 8.40 8.01 1jgkA3 ALA 13 HA -0.02 0.11 0.65 -0.75 4.34 4.33 1jgkA3 ALA 13 HB3 -0.02 0.02 0.12 -0.04 1.41 1.50 1jgkA3 GLY 14 H -0.01 0.37 -0.14 -0.55 8.43 8.11 1jgkA3 GLY 14 HA2 -0.00 0.17 0.79 -0.51 4.01 4.45 1jgkA3 GLY 14 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 1jgkA3 GLU 15 H 0.00 0.34 0.13 -0.55 8.60 8.52 1jgkA3 GLU 15 HA 0.00 0.22 0.77 -0.75 4.29 4.53 1jgkA3 GLU 15 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 1jgkA3 GLU 15 HB3 0.01 -0.03 0.18 -0.04 1.99 2.10 1jgkA3 GLU 15 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1jgkA3 GLU 15 HG3 0.01 0.18 0.11 -0.04 2.34 2.60 1jgkA3 LEU 16 H 0.00 0.21 -0.03 -0.55 8.37 8.00 1jgkA3 LEU 16 HA 0.00 0.31 0.94 -0.75 4.35 4.85 1jgkA3 LEU 16 HB2 -0.00 -0.12 0.02 -0.04 1.64 1.50 1jgkA3 LEU 16 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1jgkA3 LEU 16 HG 0.00 0.04 -0.19 -0.04 1.64 1.45 1jgkA3 LEU 16 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.66 1jgkA3 LEU 16 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1jgkA3 LYS 17 H 0.01 0.38 0.20 -0.55 8.42 8.45 1jgkA3 LYS 17 HA 0.01 0.21 0.72 -0.75 4.32 4.50 1jgkA3 LYS 17 HB2 0.01 0.02 -0.18 -0.04 1.87 1.68 1jgkA3 LYS 17 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 1jgkA3 LYS 17 HG2 0.01 0.03 0.15 -0.04 1.46 1.60 1jgkA3 LYS 17 HG3 0.01 0.05 -0.03 -0.04 1.46 1.44 1jgkA3 LYS 17 HD2 0.01 0.00 0.11 -0.04 1.69 1.77 1jgkA3 LYS 17 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1jgkA3 LYS 17 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1jgkA3 LYS 17 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 1jgkA3 VAL 18 H 0.01 0.21 0.17 -0.55 8.24 8.08 1jgkA3 VAL 18 HA 0.01 0.19 0.99 -0.75 4.13 4.57 1jgkA3 VAL 18 HB 0.01 0.09 0.00 -0.04 2.12 2.18 1jgkA3 VAL 18 HG13 0.01 0.06 -0.16 -0.04 0.97 0.83 1jgkA3 VAL 18 HG23 0.01 -0.01 0.10 -0.04 0.95 1.00 1jgkA3 CYS 19 H 0.02 0.28 -0.10 -0.55 8.50 8.15 1jgkA3 CYS 19 HA 0.01 0.13 0.57 -0.75 4.58 4.54 1jgkA3 CYS 19 HB2 0.03 -0.07 -0.53 -0.04 2.97 2.36 1jgkA3 CYS 19 HB3 0.05 -0.07 -0.27 -0.04 2.97 2.64 1jgkA3 ALA 20 H 0.04 0.27 -0.05 -0.55 8.40 8.12 1jgkA3 ALA 20 HA 0.06 0.22 0.40 -0.75 4.34 4.26 1jgkA3 ALA 20 HB3 0.05 0.10 -0.15 -0.04 1.41 1.37 1jgkA3 SER 21 H 0.01 -0.16 -0.57 -0.55 8.46 7.19 1jgkA3 SER 21 HA 0.01 0.25 0.76 -0.75 4.49 4.76 1jgkA3 SER 21 HB2 0.01 0.07 -0.20 -0.04 3.95 3.78 1jgkA3 SER 21 HB3 0.00 -0.10 -0.10 -0.04 3.93 3.70 1jgkA3 GLY 22 H 0.00 -0.12 -0.09 -0.55 8.43 7.67 1jgkA3 GLY 22 HA2 0.00 0.29 0.89 -0.51 4.01 4.68 1jgkA3 GLY 22 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.76 1jgkA3 GLU 23 H -0.02 0.11 0.01 -0.55 8.60 8.16 1jgkA3 GLU 23 HA -0.00 0.27 0.84 -0.75 4.29 4.64 1jgkA3 GLU 23 HB2 -0.02 -0.06 0.02 -0.04 2.09 2.00 1jgkA3 GLU 23 HB3 -0.04 0.00 0.23 -0.04 1.99 2.15 1jgkA3 GLU 23 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 1jgkA3 GLU 23 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.24 1jgkA3 LYS 24 H -0.03 0.22 -0.13 -0.55 8.42 7.92 1jgkA3 LYS 24 HA -0.44 0.19 0.55 -0.75 4.32 3.86 1jgkA3 LYS 24 HB2 -0.15 0.08 -0.02 -0.04 1.87 1.74 1jgkA3 LYS 24 HB3 -0.13 0.12 -0.20 -0.04 1.79 1.54 1jgkA3 LYS 24 HG2 -0.05 -0.23 -0.21 -0.04 1.46 0.94 1jgkA3 LYS 24 HG3 -0.03 -0.17 -0.10 -0.04 1.46 1.11 1jgkA3 LYS 24 HD2 -0.02 0.06 -0.04 -0.04 1.69 1.65 1jgkA3 LYS 24 HD3 -0.04 0.11 -0.09 -0.04 1.68 1.61 1jgkA3 LYS 24 HE2 -0.03 0.06 -0.07 -0.04 2.99 2.91 1jgkA3 LYS 24 HE3 -0.02 -0.19 -0.06 -0.04 2.99 2.69 1jgkA3 TYR 25 H -0.67 0.69 0.36 -0.55 8.29 8.13 1jgkA3 TYR 25 HA 0.04 0.14 0.81 -0.75 4.56 4.79 1jgkA3 TYR 25 HB2 0.05 0.23 0.06 -0.04 3.06 3.36 1jgkA3 TYR 25 HB3 0.03 -0.01 -0.19 -0.04 2.98 2.76 1jgkA3 TYR 25 HD2 0.08 -0.02 -0.43 -0.04 7.15 6.74 1jgkA3 TYR 25 HE2 0.02 -0.11 -0.20 -0.04 6.85 6.51 1jgkA3 CYS 26 H 0.23 0.89 0.43 -0.55 8.50 9.50 1jgkA3 CYS 26 HA 0.19 0.18 1.01 -0.75 4.58 5.20 1jgkA3 CYS 26 HB2 0.08 0.03 -0.01 -0.04 2.97 3.02 1jgkA3 CYS 26 HB3 0.02 -0.03 -0.02 -0.04 2.97 2.90 1jgkA3 PHE 27 H 0.10 0.36 0.24 -0.55 8.34 8.49 1jgkA3 PHE 27 HA -0.00 0.34 0.80 -0.75 4.62 5.00 1jgkA3 PHE 27 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 1jgkA3 PHE 27 HB3 0.13 -0.05 -0.09 -0.04 3.06 3.01 1jgkA3 PHE 27 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 1jgkA3 PHE 27 HE2 0.04 -0.00 -0.09 -0.04 7.38 7.28 1jgkA3 PHE 27 HZ 0.05 0.02 -0.08 -0.04 7.32 7.28 1jgkA3 LYS 28 H -0.02 0.64 0.27 -0.55 8.42 8.75 1jgkA3 LYS 28 HA -0.24 0.18 0.76 -0.75 4.32 4.26 1jgkA3 LYS 28 HB2 -0.14 -0.02 0.07 -0.04 1.87 1.75 1jgkA3 LYS 28 HB3 -0.16 -0.02 0.23 -0.04 1.79 1.80 1jgkA3 LYS 28 HG2 -0.25 0.05 -0.14 -0.04 1.46 1.07 1jgkA3 LYS 28 HG3 -0.48 -0.05 -0.08 -0.04 1.46 0.81 1jgkA3 LYS 28 HD2 -0.23 0.05 -0.24 -0.04 1.69 1.24 1jgkA3 LYS 28 HD3 -0.40 -0.02 -0.25 -0.04 1.68 0.97 1jgkA3 LYS 28 HE2 -0.40 -0.01 -0.04 -0.04 2.99 2.49 1jgkA3 LYS 28 HE3 -0.47 -0.01 -0.11 -0.04 2.99 2.36 1jgkA3 GLU 29 H -0.11 0.65 0.37 -0.55 8.60 8.97 1jgkA3 GLU 29 HA 0.04 0.38 0.88 -0.75 4.29 4.84 1jgkA3 GLU 29 HB2 0.29 0.02 -0.08 -0.04 2.09 2.27 1jgkA3 GLU 29 HB3 0.13 -0.05 0.16 -0.04 1.99 2.19 1jgkA3 GLU 29 HG2 -0.06 0.01 -0.27 -0.04 2.34 1.99 1jgkA3 GLU 29 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.14 1jgkA3 SER 30 H 0.03 0.43 0.19 -0.55 8.46 8.57 1jgkA3 SER 30 HA 0.07 0.35 1.16 -0.75 4.49 5.31 1jgkA3 SER 30 HB2 -0.09 -0.01 -0.03 -0.04 3.95 3.78 1jgkA3 SER 30 HB3 0.12 -0.16 0.22 -0.04 3.93 4.07 1jgkA3 TRP 31 H 0.30 0.41 0.22 -0.55 7.97 8.36 1jgkA3 TRP 31 HA 0.05 0.28 0.75 -0.75 4.62 4.94 1jgkA3 TRP 31 HB2 0.04 0.00 0.12 -0.04 3.23 3.35 1jgkA3 TRP 31 HB3 0.03 -0.10 0.13 -0.04 3.23 3.25 1jgkA3 TRP 31 HD1 0.03 0.12 -0.14 -0.04 7.22 7.19 1jgkA3 TRP 31 HE1 0.20 -0.03 -0.08 -0.04 10.20 10.25 1jgkA3 TRP 31 HE3 0.06 0.00 -0.06 -0.04 7.59 7.56 1jgkA3 TRP 31 HZ2 0.10 -0.02 -0.04 -0.04 7.44 7.45 1jgkA3 TRP 31 HZ3 0.06 -0.00 -0.04 -0.04 7.13 7.11 1jgkA3 TRP 31 HH2 0.05 -0.01 -0.03 -0.04 7.19 7.16 1jgkA3 ARG 32 H 0.19 0.98 0.44 -0.55 8.46 9.52 1jgkA3 ARG 32 HA 0.12 -0.00 0.84 -0.75 4.34 4.54 1jgkA3 ARG 32 HB2 0.06 -0.11 0.20 -0.04 1.90 2.00 1jgkA3 ARG 32 HB3 0.04 0.14 0.26 -0.04 1.80 2.21 1jgkA3 ARG 32 HG2 0.05 0.02 0.06 -0.04 1.67 1.76 1jgkA3 ARG 32 HG3 0.07 -0.02 -0.05 -0.04 1.67 1.63 1jgkA3 ARG 32 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1jgkA3 ARG 32 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1jgkA3 GLU 33 H 0.07 0.09 0.01 -0.55 8.60 8.22 1jgkA3 GLU 33 HA -0.01 0.29 0.87 -0.75 4.29 4.69 1jgkA3 GLU 33 HB2 0.01 0.21 -0.02 -0.04 2.09 2.24 1jgkA3 GLU 33 HB3 -0.03 -0.28 0.15 -0.04 1.99 1.79 1jgkA3 GLU 33 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.24 1jgkA3 GLU 33 HG3 0.01 0.11 -0.22 -0.04 2.34 2.20 1jgkA3 ALA 34 H -0.04 0.16 0.15 -0.55 8.40 8.13 1jgkA3 ALA 34 HA -0.01 0.22 0.70 -0.75 4.34 4.49 1jgkA3 ALA 34 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1jgkA3 ARG 35 H -0.02 -0.09 -0.12 -0.55 8.46 7.68 1jgkA3 ARG 35 HA -0.01 0.24 0.89 -0.75 4.34 4.70 1jgkA3 ARG 35 HB2 -0.02 0.04 0.02 -0.04 1.90 1.91 1jgkA3 ARG 35 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 1jgkA3 ARG 35 HG2 -0.03 -0.18 0.08 -0.04 1.67 1.50 1jgkA3 ARG 35 HG3 -0.02 0.10 0.02 -0.04 1.67 1.73 1jgkA3 ARG 35 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1jgkA3 ARG 35 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1jgkA3 GLY 36 H 0.00 -0.14 -0.13 -0.55 8.43 7.62 1jgkA3 GLY 36 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1jgkA3 GLY 36 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1jgkA3 THR 37 H 0.04 0.12 0.15 -0.55 8.28 8.05 1jgkA3 THR 37 HA 0.10 0.13 0.80 -0.75 4.39 4.66 1jgkA3 THR 37 HB 0.07 -0.10 0.20 -0.04 4.32 4.45 1jgkA3 THR 37 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 1jgkA3 ARG 38 H 0.17 0.43 0.39 -0.55 8.46 8.90 1jgkA3 ARG 38 HA 0.09 0.23 0.95 -0.75 4.34 4.85 1jgkA3 ARG 38 HB2 0.10 -0.03 0.12 -0.04 1.90 2.05 1jgkA3 ARG 38 HB3 0.11 0.00 0.05 -0.04 1.80 1.92 1jgkA3 ARG 38 HG2 0.05 0.00 0.08 -0.04 1.67 1.75 1jgkA3 ARG 38 HG3 0.04 0.09 -0.25 -0.04 1.67 1.51 1jgkA3 ARG 38 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1jgkA3 ARG 38 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1jgkA3 ILE 39 H 0.10 0.24 0.27 -0.55 8.25 8.31 1jgkA3 ILE 39 HA 0.06 0.33 1.09 -0.75 4.18 4.91 1jgkA3 ILE 39 HB 0.13 0.23 -0.12 -0.04 1.89 2.08 1jgkA3 ILE 39 HG12 -0.16 -0.06 -0.17 -0.04 1.49 1.06 1jgkA3 ILE 39 HG13 0.04 0.22 -0.60 -0.04 1.21 0.82 1jgkA3 ILE 39 HG23 -0.17 -0.02 -0.27 -0.04 0.93 0.42 1jgkA3 ILE 39 HD13 0.12 0.07 -0.19 -0.04 0.88 0.84 1jgkA3 GLU 40 H 0.02 0.57 0.36 -0.55 8.60 9.00 1jgkA3 GLU 40 HA 0.03 0.13 0.89 -0.75 4.29 4.58 1jgkA3 GLU 40 HB2 0.11 -0.03 -0.18 -0.04 2.09 1.96 1jgkA3 GLU 40 HB3 0.09 -0.01 0.11 -0.04 1.99 2.14 1jgkA3 GLU 40 HG2 0.08 0.02 0.00 -0.04 2.34 2.40 1jgkA3 GLU 40 HG3 0.02 -0.07 0.15 -0.04 2.34 2.40 1jgkA3 ARG 41 H -0.05 0.09 0.16 -0.55 8.46 8.10 1jgkA3 ARG 41 HA -0.42 0.36 0.94 -0.75 4.34 4.46 1jgkA3 ARG 41 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.86 1jgkA3 ARG 41 HB3 -0.08 -0.02 0.06 -0.04 1.80 1.73 1jgkA3 ARG 41 HG2 -0.18 -0.07 -0.04 -0.04 1.67 1.33 1jgkA3 ARG 41 HG3 -0.11 0.02 -0.08 -0.04 1.67 1.46 1jgkA3 ARG 41 HD2 0.03 0.12 0.05 -0.04 3.22 3.38 1jgkA3 ARG 41 HD3 -0.02 -0.07 -0.27 -0.04 3.22 2.82 1jgkA3 GLY 42 H -0.22 0.10 0.03 -0.55 8.43 7.79 1jgkA3 GLY 42 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.82 1jgkA3 GLY 42 HA3 -0.04 0.19 0.65 -0.51 4.01 4.31 1jgkA3 CYS 43 H 0.03 0.15 0.10 -0.55 8.50 8.24 1jgkA3 CYS 43 HA 0.10 0.20 0.64 -0.75 4.58 4.77 1jgkA3 CYS 43 HB2 0.03 -0.07 -0.09 -0.04 2.97 2.80 1jgkA3 CYS 43 HB3 0.03 -0.02 0.18 -0.04 2.97 3.12 1jgkA3 ALA 44 H 0.18 0.64 0.46 -0.55 8.40 9.13 1jgkA3 ALA 44 HA -0.04 0.14 0.63 -0.75 4.34 4.33 1jgkA3 ALA 44 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.42 1jgkA3 ALA 45 H -0.09 0.13 0.17 -0.55 8.40 8.06 1jgkA3 ALA 45 HA -0.82 0.19 0.80 -0.75 4.34 3.76 1jgkA3 ALA 45 HB3 -0.19 0.04 0.06 -0.04 1.41 1.28 1jgkA3 THR 46 H -0.10 -0.02 0.05 -0.55 8.28 7.66 1jgkA3 THR 46 HA -0.08 0.12 0.43 -0.75 4.39 4.11 1jgkA3 THR 46 HB -0.55 0.03 -0.00 -0.04 4.32 3.76 1jgkA3 THR 46 HG23 -0.13 0.02 -0.01 -0.04 1.22 1.06 1jgkA3 CYS 47 H -0.31 -0.04 -0.12 -0.55 8.50 7.47 1jgkA3 CYS 47 HA -0.08 -0.05 0.22 -0.75 4.58 3.91 1jgkA3 CYS 47 HB2 0.07 -0.09 -0.32 -0.04 2.97 2.59 1jgkA3 CYS 47 HB3 -0.01 0.19 -0.08 -0.04 2.97 3.02 1jgkA3 PRO 48 HA -0.11 0.14 0.34 -0.51 4.44 4.30 1jgkA3 PRO 48 HB2 -0.12 0.07 0.07 -0.04 2.28 2.25 1jgkA3 PRO 48 HB3 -0.15 0.01 0.01 -0.04 2.02 1.85 1jgkA3 PRO 48 HG2 -0.05 0.05 -0.15 -0.04 2.03 1.83 1jgkA3 PRO 48 HG3 -0.23 0.02 -0.06 -0.04 2.03 1.72 1jgkA3 PRO 48 HD2 -0.36 0.05 -0.00 -0.04 3.68 3.32 1jgkA3 PRO 48 HD3 -0.71 -0.03 -0.14 -0.04 3.65 2.73 1jgkA3 LYS 49 H -0.10 0.10 0.11 -0.55 8.42 7.98 1jgkA3 LYS 49 HA -0.06 0.19 0.76 -0.75 4.32 4.45 1jgkA3 LYS 49 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.75 1jgkA3 LYS 49 HB3 -0.07 -0.08 0.23 -0.04 1.79 1.83 1jgkA3 LYS 49 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.42 1jgkA3 LYS 49 HG3 -0.06 0.18 -0.54 -0.04 1.46 1.00 1jgkA3 LYS 49 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1jgkA3 LYS 49 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1jgkA3 LYS 49 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1jgkA3 LYS 49 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 1jgkA3 GLY 50 H -0.09 0.23 0.23 -0.55 8.43 8.26 1jgkA3 GLY 50 HA2 -0.14 0.08 0.52 -0.51 4.01 3.96 1jgkA3 GLY 50 HA3 -0.14 0.08 0.46 -0.51 4.01 3.90 1jgkA3 SER 51 H -0.06 0.05 0.20 -0.55 8.46 8.11 1jgkA3 SER 51 HA -0.05 0.20 0.54 -0.75 4.49 4.42 1jgkA3 SER 51 HB2 -0.02 -0.02 0.23 -0.04 3.95 4.10 1jgkA3 SER 51 HB3 -0.05 0.22 -0.28 -0.04 3.93 3.78 1jgkA3 VAL 52 H 0.01 0.20 0.16 -0.55 8.24 8.06 1jgkA3 VAL 52 HA -0.00 0.10 0.36 -0.75 4.13 3.84 1jgkA3 VAL 52 HB 0.02 -0.00 0.16 -0.04 2.12 2.25 1jgkA3 VAL 52 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 1jgkA3 VAL 52 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1jgkA3 TYR 53 H 0.17 -0.10 -0.56 -0.55 8.29 7.26 1jgkA3 TYR 53 HA 0.04 0.07 0.37 -0.75 4.56 4.28 1jgkA3 TYR 53 HB2 -0.01 -0.11 0.05 -0.04 3.06 2.96 1jgkA3 TYR 53 HB3 -0.00 0.01 -0.05 -0.04 2.98 2.90 1jgkA3 TYR 53 HD2 0.15 -0.02 -0.05 -0.04 7.15 7.19 1jgkA3 TYR 53 HE2 0.14 -0.00 -0.02 -0.04 6.85 6.94 1jgkA3 GLY 54 H 0.06 -0.06 -0.10 -0.55 8.43 7.78 1jgkA3 GLY 54 HA2 -0.02 0.04 0.31 -0.51 4.01 3.82 1jgkA3 GLY 54 HA3 0.04 0.30 1.06 -0.51 4.01 4.90 1jgkA3 LEU 55 H -0.11 0.16 0.12 -0.55 8.37 7.99 1jgkA3 LEU 55 HA -0.24 0.32 0.79 -0.75 4.35 4.47 1jgkA3 LEU 55 HB2 -0.23 -0.28 0.05 -0.04 1.64 1.14 1jgkA3 LEU 55 HB3 -0.24 0.09 -0.00 -0.04 1.64 1.45 1jgkA3 LEU 55 HG -0.70 0.01 -0.11 -0.04 1.64 0.80 1jgkA3 LEU 55 HD13 -1.39 -0.05 -0.24 -0.04 0.93 -0.79 1jgkA3 LEU 55 HD23 -0.62 -0.01 0.03 -0.04 0.89 0.25 1jgkA3 TYR 56 H 0.05 0.59 0.16 -0.55 8.29 8.54 1jgkA3 TYR 56 HA -0.07 0.10 0.66 -0.75 4.56 4.50 1jgkA3 TYR 56 HB2 -0.06 0.06 0.14 -0.04 3.06 3.15 1jgkA3 TYR 56 HB3 -0.10 -0.03 0.15 -0.04 2.98 2.97 1jgkA3 TYR 56 HD2 -0.05 0.05 -0.06 -0.04 7.15 7.05 1jgkA3 TYR 56 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 1jgkA3 VAL 57 H 0.12 0.18 0.15 -0.55 8.24 8.14 1jgkA3 VAL 57 HA 0.09 0.36 0.82 -0.75 4.13 4.64 1jgkA3 VAL 57 HB 0.02 -0.06 0.13 -0.04 2.12 2.16 1jgkA3 VAL 57 HG13 0.05 -0.04 -0.23 -0.04 0.97 0.72 1jgkA3 VAL 57 HG23 -0.02 -0.04 -0.58 -0.04 0.95 0.27 1jgkA3 LEU 58 H 0.04 0.39 0.17 -0.55 8.37 8.43 1jgkA3 LEU 58 HA -0.01 0.18 0.90 -0.75 4.35 4.67 1jgkA3 LEU 58 HB2 -0.13 0.06 -0.10 -0.04 1.64 1.42 1jgkA3 LEU 58 HB3 -0.08 -0.08 0.20 -0.04 1.64 1.63 1jgkA3 LEU 58 HG -0.04 0.09 0.03 -0.04 1.64 1.68 1jgkA3 LEU 58 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1jgkA3 LEU 58 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.71 1jgkA3 CYS 59 H -0.04 0.20 0.07 -0.55 8.50 8.18 1jgkA3 CYS 59 HA 0.03 0.35 0.86 -0.75 4.58 5.07 1jgkA3 CYS 59 HB2 -0.30 0.01 0.10 -0.04 2.97 2.74 1jgkA3 CYS 59 HB3 -0.66 0.02 -0.09 -0.04 2.97 2.19 1jgkA3 CYS 60 H 0.04 0.76 0.46 -0.55 8.50 9.21 1jgkA3 CYS 60 HA -0.02 0.15 0.84 -0.75 4.58 4.79 1jgkA3 CYS 60 HB2 0.03 -0.02 -0.50 -0.04 2.97 2.43 1jgkA3 CYS 60 HB3 0.01 -0.10 -0.02 -0.04 2.97 2.81 1jgkA3 THR 61 H 0.03 0.13 -0.01 -0.55 8.28 7.88 1jgkA3 THR 61 HA 0.09 0.21 0.72 -0.75 4.39 4.66 1jgkA3 THR 61 HB 0.19 0.06 -0.18 -0.04 4.32 4.35 1jgkA3 THR 61 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 1jgkA3 THR 62 H 0.04 -0.04 -0.12 -0.55 8.28 7.61 1jgkA3 THR 62 HA 0.02 0.30 0.82 -0.75 4.39 4.77 1jgkA3 THR 62 HB 0.01 -0.11 0.14 -0.04 4.32 4.32 1jgkA3 THR 62 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 1jgkA3 ASP 63 H 0.02 0.14 0.16 -0.55 8.40 8.17 1jgkA3 ASP 63 HA 0.01 0.23 0.84 -0.75 4.63 4.96 1jgkA3 ASP 63 HB2 0.01 0.08 -0.21 -0.04 2.71 2.55 1jgkA3 ASP 63 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1jgkA3 ASP 64 H 0.01 0.24 0.17 -0.55 8.40 8.28 1jgkA3 ASP 64 HA 0.01 0.03 0.45 -0.75 4.63 4.37 1jgkA3 ASP 64 HB2 0.01 0.17 -0.15 -0.04 2.71 2.70 1jgkA3 ASP 64 HB3 0.02 0.04 0.10 -0.04 2.70 2.81 1jgkA3 CYS 65 H 0.02 0.57 0.50 -0.55 8.50 9.04 1jgkA3 CYS 65 HA 0.03 0.09 0.45 -0.75 4.58 4.40 1jgkA3 CYS 65 HB2 0.03 -0.00 0.14 -0.04 2.97 3.09 1jgkA3 CYS 65 HB3 0.02 -0.04 0.04 -0.04 2.97 2.95 1jgkA3 ASN 66 H 0.03 0.07 -1.23 -0.55 8.53 6.85 1jgkA3 ASN 66 HA 0.06 -0.17 -0.39 -0.75 4.76 3.50 1jgkA3 ASN 66 HB2 0.04 0.19 -0.46 -0.04 2.88 2.61 1jgkA3 ASN 66 HB3 0.03 -0.18 -0.68 -0.04 2.79 1.92 1jgkA3 ASN 66 HD21 0.02 0.68 -0.35 -0.04 7.03 7.34 1jgkA3 ASN 66 HD22 0.04 -0.11 -0.64 -0.04 7.74 6.99