============================================================================= 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 1.311 -11.102 -9.927 -99.200 -91.000 TYR 25 0.840 0.175 11.890 4.218 -99.200 -91.000 PHE 27 1.000 -3.363 3.887 -1.097 -99.200 -91.000 TRP 31 1.040 -9.943 -8.533 -0.186 -99.200 -91.000 TRP6 31 1.020 -9.827 -9.700 -2.274 -99.200 -91.000 TYR 53 0.840 -14.249 -9.331 1.624 -99.200 -91.000 TYR 56 0.840 -1.730 -5.008 8.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA12 MET 1 HA 0.01 -0.10 0.24 -0.75 4.52 3.92 1jgkA12 MET 1 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1jgkA12 MET 1 HB3 0.03 -0.13 -0.03 -0.04 2.03 1.85 1jgkA12 MET 1 HG2 0.02 0.05 0.08 -0.04 2.63 2.74 1jgkA12 MET 1 HG3 0.01 -0.01 0.08 -0.04 2.56 2.60 1jgkA12 MET 1 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 1jgkA12 LYS 2 H 0.01 0.06 0.16 -0.55 8.42 8.10 1jgkA12 LYS 2 HA 0.01 0.25 1.06 -0.75 4.32 4.88 1jgkA12 LYS 2 HB2 0.00 -0.14 -0.02 -0.04 1.87 1.68 1jgkA12 LYS 2 HB3 0.01 0.16 0.09 -0.04 1.79 2.00 1jgkA12 LYS 2 HG2 0.01 0.13 -0.28 -0.04 1.46 1.28 1jgkA12 LYS 2 HG3 0.01 -0.12 -0.58 -0.04 1.46 0.72 1jgkA12 LYS 2 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 1jgkA12 LYS 2 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 1jgkA12 LYS 2 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1jgkA12 LYS 2 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1jgkA12 CYS 3 H 0.01 0.39 -0.07 -0.55 8.50 8.28 1jgkA12 CYS 3 HA 0.00 0.37 0.88 -0.75 4.58 5.08 1jgkA12 CYS 3 HB2 0.02 0.02 -0.35 -0.04 2.97 2.61 1jgkA12 CYS 3 HB3 0.00 -0.10 -0.13 -0.04 2.97 2.70 1jgkA12 LYS 4 H -0.01 0.36 0.13 -0.55 8.42 8.35 1jgkA12 LYS 4 HA -0.01 -0.04 0.39 -0.75 4.32 3.91 1jgkA12 LYS 4 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 1jgkA12 LYS 4 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1jgkA12 LYS 4 HG2 -0.01 -0.02 -0.39 -0.04 1.46 1.00 1jgkA12 LYS 4 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.12 1jgkA12 LYS 4 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.56 1jgkA12 LYS 4 HD3 -0.01 0.10 -0.07 -0.04 1.68 1.66 1jgkA12 LYS 4 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1jgkA12 LYS 4 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1jgkA12 ILE 5 H -0.01 0.35 -0.41 -0.55 8.25 7.64 1jgkA12 ILE 5 HA -0.04 0.10 0.66 -0.75 4.18 4.15 1jgkA12 ILE 5 HB -0.01 0.07 0.21 -0.04 1.89 2.11 1jgkA12 ILE 5 HG12 -0.02 0.22 0.06 -0.04 1.49 1.71 1jgkA12 ILE 5 HG13 -0.03 -0.07 -0.03 -0.04 1.21 1.03 1jgkA12 ILE 5 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.70 1jgkA12 ILE 5 HD13 -0.06 -0.01 -0.33 -0.04 0.88 0.44 1jgkA12 CYS 6 H -0.03 0.29 0.12 -0.55 8.50 8.34 1jgkA12 CYS 6 HA 0.02 -0.03 0.53 -0.75 4.58 4.35 1jgkA12 CYS 6 HB2 0.01 -0.26 -0.02 -0.04 2.97 2.66 1jgkA12 CYS 6 HB3 -0.00 0.20 -0.56 -0.04 2.97 2.56 1jgkA12 ASN 7 H 0.07 0.07 0.15 -0.55 8.53 8.27 1jgkA12 ASN 7 HA 0.03 0.18 0.67 -0.75 4.76 4.89 1jgkA12 ASN 7 HB2 0.01 0.09 0.35 -0.04 2.88 3.29 1jgkA12 ASN 7 HB3 0.01 0.03 -0.24 -0.04 2.79 2.55 1jgkA12 ASN 7 HD21 -0.05 0.01 0.09 -0.04 7.03 7.03 1jgkA12 ASN 7 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1jgkA12 PHE 8 H 0.02 0.17 0.24 -0.55 8.34 8.22 1jgkA12 PHE 8 HA 0.01 0.03 0.41 -0.75 4.62 4.31 1jgkA12 PHE 8 HB2 -0.00 -0.08 -0.61 -0.04 3.15 2.41 1jgkA12 PHE 8 HB3 -0.01 0.04 0.41 -0.04 3.06 3.46 1jgkA12 PHE 8 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 1jgkA12 PHE 8 HE2 0.00 0.01 -0.01 -0.04 7.38 7.35 1jgkA12 PHE 8 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 1jgkA12 ASP 9 H 0.02 0.02 0.19 -0.55 8.40 8.08 1jgkA12 ASP 9 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1jgkA12 ASP 9 HB2 0.14 -0.04 -0.62 -0.04 2.71 2.15 1jgkA12 ASP 9 HB3 0.06 0.04 0.19 -0.04 2.70 2.95 1jgkA12 THR 10 H 0.08 0.05 -1.00 -0.55 8.28 6.86 1jgkA12 THR 10 HA 0.01 0.04 0.27 -0.75 4.39 3.97 1jgkA12 THR 10 HB 0.02 0.29 0.07 -0.04 4.32 4.66 1jgkA12 THR 10 HG23 0.06 0.05 -0.16 -0.04 1.22 1.12 1jgkA12 CYS 11 H 0.00 0.19 0.00 -0.55 8.50 8.15 1jgkA12 CYS 11 HA 0.01 0.11 0.67 -0.75 4.58 4.62 1jgkA12 CYS 11 HB2 -0.01 -0.01 -0.06 -0.04 2.97 2.84 1jgkA12 CYS 11 HB3 -0.01 0.03 0.10 -0.04 2.97 3.05 1jgkA12 ARG 12 H 0.02 0.28 -0.38 -0.55 8.46 7.82 1jgkA12 ARG 12 HA -0.02 0.11 0.47 -0.75 4.34 4.15 1jgkA12 ARG 12 HB2 -0.03 0.06 0.05 -0.04 1.90 1.94 1jgkA12 ARG 12 HB3 -0.06 -0.00 0.07 -0.04 1.80 1.77 1jgkA12 ARG 12 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1jgkA12 ARG 12 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 1jgkA12 ARG 12 HD2 -0.05 0.00 0.05 -0.04 3.22 3.17 1jgkA12 ARG 12 HD3 -0.03 0.00 0.02 -0.04 3.22 3.17 1jgkA12 ALA 13 H 0.01 -0.08 -0.47 -0.55 8.40 7.32 1jgkA12 ALA 13 HA -0.00 0.14 0.58 -0.75 4.34 4.31 1jgkA12 ALA 13 HB3 0.03 -0.02 0.18 -0.04 1.41 1.55 1jgkA12 GLY 14 H 0.00 0.08 0.11 -0.55 8.43 8.07 1jgkA12 GLY 14 HA2 -0.00 0.17 0.58 -0.51 4.01 4.25 1jgkA12 GLY 14 HA3 -0.00 0.03 0.34 -0.51 4.01 3.86 1jgkA12 GLU 15 H 0.00 0.47 0.13 -0.55 8.60 8.65 1jgkA12 GLU 15 HA 0.00 0.13 0.59 -0.75 4.29 4.25 1jgkA12 GLU 15 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1jgkA12 GLU 15 HB3 -0.00 -0.01 0.22 -0.04 1.99 2.16 1jgkA12 GLU 15 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 1jgkA12 GLU 15 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1jgkA12 LEU 16 H -0.00 0.50 0.04 -0.55 8.37 8.37 1jgkA12 LEU 16 HA -0.01 0.29 0.80 -0.75 4.35 4.68 1jgkA12 LEU 16 HB2 -0.00 -0.08 -0.05 -0.04 1.64 1.47 1jgkA12 LEU 16 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 1jgkA12 LEU 16 HG -0.00 -0.01 -0.33 -0.04 1.64 1.26 1jgkA12 LEU 16 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1jgkA12 LEU 16 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 1jgkA12 LYS 17 H 0.00 0.44 0.17 -0.55 8.42 8.47 1jgkA12 LYS 17 HA 0.00 0.15 0.64 -0.75 4.32 4.36 1jgkA12 LYS 17 HB2 0.00 0.07 0.06 -0.04 1.87 1.97 1jgkA12 LYS 17 HB3 0.01 -0.05 0.18 -0.04 1.79 1.88 1jgkA12 LYS 17 HG2 0.00 0.18 -0.20 -0.04 1.46 1.39 1jgkA12 LYS 17 HG3 -0.00 -0.00 -0.95 -0.04 1.46 0.47 1jgkA12 LYS 17 HD2 0.00 0.00 -0.09 -0.04 1.69 1.57 1jgkA12 LYS 17 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1jgkA12 LYS 17 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jgkA12 LYS 17 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 1jgkA12 VAL 18 H 0.01 0.20 0.17 -0.55 8.24 8.07 1jgkA12 VAL 18 HA 0.02 0.23 1.00 -0.75 4.13 4.62 1jgkA12 VAL 18 HB 0.02 0.04 -0.06 -0.04 2.12 2.07 1jgkA12 VAL 18 HG13 0.01 0.05 -0.16 -0.04 0.97 0.82 1jgkA12 VAL 18 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1jgkA12 CYS 19 H 0.03 0.16 -0.13 -0.55 8.50 8.01 1jgkA12 CYS 19 HA 0.03 0.18 0.69 -0.75 4.58 4.73 1jgkA12 CYS 19 HB2 0.03 0.03 -0.41 -0.04 2.97 2.59 1jgkA12 CYS 19 HB3 0.06 -0.28 0.03 -0.04 2.97 2.74 1jgkA12 ALA 20 H 0.06 0.03 0.02 -0.55 8.40 7.96 1jgkA12 ALA 20 HA 0.14 0.04 0.42 -0.75 4.34 4.19 1jgkA12 ALA 20 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1jgkA12 SER 21 H 0.05 0.41 0.39 -0.55 8.46 8.75 1jgkA12 SER 21 HA 0.03 0.15 0.65 -0.75 4.49 4.58 1jgkA12 SER 21 HB2 0.02 0.05 -0.14 -0.04 3.95 3.83 1jgkA12 SER 21 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 1jgkA12 GLY 22 H 0.04 -0.09 0.06 -0.55 8.43 7.89 1jgkA12 GLY 22 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1jgkA12 GLY 22 HA3 0.00 0.16 0.53 -0.51 4.01 4.20 1jgkA12 GLU 23 H 0.06 0.10 0.09 -0.55 8.60 8.30 1jgkA12 GLU 23 HA -0.03 0.01 0.32 -0.75 4.29 3.83 1jgkA12 GLU 23 HB2 -0.04 0.14 -0.59 -0.04 2.09 1.56 1jgkA12 GLU 23 HB3 -0.11 -0.00 0.26 -0.04 1.99 2.10 1jgkA12 GLU 23 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 1jgkA12 GLU 23 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.26 1jgkA12 LYS 24 H -0.07 -0.03 -0.16 -0.55 8.42 7.60 1jgkA12 LYS 24 HA -0.29 0.20 0.55 -0.75 4.32 4.03 1jgkA12 LYS 24 HB2 -0.02 -0.11 -0.15 -0.04 1.87 1.54 1jgkA12 LYS 24 HB3 -0.01 -0.04 -0.08 -0.04 1.79 1.62 1jgkA12 LYS 24 HG2 -0.07 -0.04 -0.11 -0.04 1.46 1.19 1jgkA12 LYS 24 HG3 -0.07 0.23 -0.41 -0.04 1.46 1.16 1jgkA12 LYS 24 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 1jgkA12 LYS 24 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 1jgkA12 LYS 24 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1jgkA12 LYS 24 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 1jgkA12 TYR 25 H -0.47 0.60 0.18 -0.55 8.29 8.04 1jgkA12 TYR 25 HA 0.05 0.05 0.84 -0.75 4.56 4.75 1jgkA12 TYR 25 HB2 0.08 -0.02 -0.07 -0.04 3.06 3.01 1jgkA12 TYR 25 HB3 0.06 0.03 -0.23 -0.04 2.98 2.80 1jgkA12 TYR 25 HD2 0.03 0.04 -0.33 -0.04 7.15 6.85 1jgkA12 TYR 25 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 1jgkA12 CYS 26 H 0.16 0.32 0.41 -0.55 8.50 8.84 1jgkA12 CYS 26 HA 0.08 0.25 0.71 -0.75 4.58 4.86 1jgkA12 CYS 26 HB2 0.06 0.04 0.23 -0.04 2.97 3.25 1jgkA12 CYS 26 HB3 0.00 -0.08 0.11 -0.04 2.97 2.96 1jgkA12 PHE 27 H -0.00 0.13 0.05 -0.55 8.34 7.97 1jgkA12 PHE 27 HA 0.06 0.41 0.89 -0.75 4.62 5.23 1jgkA12 PHE 27 HB2 0.06 0.03 -0.17 -0.04 3.15 3.03 1jgkA12 PHE 27 HB3 0.06 -0.01 -0.11 -0.04 3.06 2.96 1jgkA12 PHE 27 HD2 0.03 0.03 -0.17 -0.04 7.28 7.14 1jgkA12 PHE 27 HE2 0.01 -0.03 -0.20 -0.04 7.38 7.12 1jgkA12 PHE 27 HZ 0.00 0.05 -0.11 -0.04 7.32 7.22 1jgkA12 LYS 28 H 0.07 0.71 0.33 -0.55 8.42 8.98 1jgkA12 LYS 28 HA -0.14 0.25 0.92 -0.75 4.32 4.60 1jgkA12 LYS 28 HB2 -0.05 0.02 0.09 -0.04 1.87 1.88 1jgkA12 LYS 28 HB3 0.00 -0.08 0.26 -0.04 1.79 1.92 1jgkA12 LYS 28 HG2 -0.01 -0.05 -0.22 -0.04 1.46 1.14 1jgkA12 LYS 28 HG3 -0.05 0.10 -0.03 -0.04 1.46 1.43 1jgkA12 LYS 28 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.53 1jgkA12 LYS 28 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 1jgkA12 LYS 28 HE2 -0.17 -0.02 -0.07 -0.04 2.99 2.69 1jgkA12 LYS 28 HE3 -0.07 -0.04 -0.11 -0.04 2.99 2.73 1jgkA12 GLU 29 H 0.01 0.62 0.28 -0.55 8.60 8.97 1jgkA12 GLU 29 HA 0.18 0.38 0.94 -0.75 4.29 5.03 1jgkA12 GLU 29 HB2 0.31 0.02 -0.13 -0.04 2.09 2.25 1jgkA12 GLU 29 HB3 0.17 -0.06 0.18 -0.04 1.99 2.24 1jgkA12 GLU 29 HG2 0.16 -0.09 -0.23 -0.04 2.34 2.14 1jgkA12 GLU 29 HG3 0.16 0.03 -0.19 -0.04 2.34 2.30 1jgkA12 SER 30 H 0.18 0.66 0.28 -0.55 8.46 9.04 1jgkA12 SER 30 HA 0.10 0.29 0.99 -0.75 4.49 5.12 1jgkA12 SER 30 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 1jgkA12 SER 30 HB3 0.19 -0.06 0.25 -0.04 3.93 4.27 1jgkA12 TRP 31 H 0.27 0.57 0.29 -0.55 7.97 8.54 1jgkA12 TRP 31 HA -0.03 -0.02 0.54 -0.75 4.62 4.36 1jgkA12 TRP 31 HB2 -0.07 -0.02 0.04 -0.04 3.23 3.14 1jgkA12 TRP 31 HB3 -0.07 0.05 0.18 -0.04 3.23 3.35 1jgkA12 TRP 31 HD1 -0.32 -0.15 0.00 -0.04 7.22 6.71 1jgkA12 TRP 31 HE1 -1.64 -0.04 0.04 -0.04 10.20 8.51 1jgkA12 TRP 31 HE3 -0.09 -0.01 -0.03 -0.04 7.59 7.41 1jgkA12 TRP 31 HZ2 -0.22 -0.02 0.03 -0.04 7.44 7.19 1jgkA12 TRP 31 HZ3 -0.08 -0.01 -0.06 -0.04 7.13 6.93 1jgkA12 TRP 31 HH2 -0.07 -0.02 -0.03 -0.04 7.19 7.03 1jgkA12 ARG 32 H -0.14 0.12 0.06 -0.55 8.46 7.94 1jgkA12 ARG 32 HA -0.41 0.08 0.70 -0.75 4.34 3.95 1jgkA12 ARG 32 HB2 -0.06 0.37 0.18 -0.04 1.90 2.36 1jgkA12 ARG 32 HB3 -0.12 -0.06 0.00 -0.04 1.80 1.59 1jgkA12 ARG 32 HG2 -0.04 0.00 0.03 -0.04 1.67 1.62 1jgkA12 ARG 32 HG3 -0.15 0.05 0.05 -0.04 1.67 1.57 1jgkA12 ARG 32 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.04 1jgkA12 ARG 32 HD3 -0.05 0.06 -0.01 -0.04 3.22 3.18 1jgkA12 GLU 33 H -0.58 0.65 0.41 -0.55 8.60 8.54 1jgkA12 GLU 33 HA -0.88 0.16 0.88 -0.75 4.29 3.70 1jgkA12 GLU 33 HB2 -1.18 -0.00 -0.24 -0.04 2.09 0.63 1jgkA12 GLU 33 HB3 -0.44 -0.23 -0.21 -0.04 1.99 1.06 1jgkA12 GLU 33 HG2 -0.20 -0.16 -0.02 -0.04 2.34 1.91 1jgkA12 GLU 33 HG3 -0.53 0.08 0.04 -0.04 2.34 1.89 1jgkA12 ALA 34 H -0.08 0.17 0.13 -0.55 8.40 8.07 1jgkA12 ALA 34 HA -0.04 0.12 0.36 -0.75 4.34 4.03 1jgkA12 ALA 34 HB3 0.03 0.01 0.08 -0.04 1.41 1.50 1jgkA12 ARG 35 H -0.12 -0.12 -0.54 -0.55 8.46 7.13 1jgkA12 ARG 35 HA -0.04 0.21 0.77 -0.75 4.34 4.53 1jgkA12 ARG 35 HB2 -0.05 -0.10 -0.00 -0.04 1.90 1.71 1jgkA12 ARG 35 HB3 -0.04 0.02 -0.04 -0.04 1.80 1.71 1jgkA12 ARG 35 HG2 -0.01 0.05 0.00 -0.04 1.67 1.68 1jgkA12 ARG 35 HG3 -0.01 -0.03 -0.20 -0.04 1.67 1.39 1jgkA12 ARG 35 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1jgkA12 ARG 35 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1jgkA12 GLY 36 H -0.19 -0.02 -0.21 -0.55 8.43 7.46 1jgkA12 GLY 36 HA2 -0.10 0.12 0.35 -0.51 4.01 3.88 1jgkA12 GLY 36 HA3 -0.10 -0.01 0.41 -0.51 4.01 3.80 1jgkA12 THR 37 H -0.13 0.23 0.17 -0.55 8.28 8.00 1jgkA12 THR 37 HA -0.38 0.11 0.93 -0.75 4.39 4.30 1jgkA12 THR 37 HB -0.08 -0.00 -0.12 -0.04 4.32 4.07 1jgkA12 THR 37 HG23 -0.13 0.01 -0.02 -0.04 1.22 1.04 1jgkA12 ARG 38 H -0.26 0.66 0.18 -0.55 8.46 8.49 1jgkA12 ARG 38 HA -0.01 0.05 0.90 -0.75 4.34 4.53 1jgkA12 ARG 38 HB2 0.23 0.01 0.06 -0.04 1.90 2.16 1jgkA12 ARG 38 HB3 0.38 -0.01 0.14 -0.04 1.80 2.27 1jgkA12 ARG 38 HG2 0.06 0.00 -0.02 -0.04 1.67 1.67 1jgkA12 ARG 38 HG3 0.32 0.02 -0.02 -0.04 1.67 1.95 1jgkA12 ARG 38 HD2 0.01 -0.06 0.05 -0.04 3.22 3.18 1jgkA12 ARG 38 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1jgkA12 ILE 39 H 0.01 0.05 0.18 -0.55 8.25 7.94 1jgkA12 ILE 39 HA 0.04 0.13 0.75 -0.75 4.18 4.35 1jgkA12 ILE 39 HB -0.00 0.01 -0.03 -0.04 1.89 1.82 1jgkA12 ILE 39 HG12 -0.01 0.10 -0.24 -0.04 1.49 1.29 1jgkA12 ILE 39 HG13 -0.01 -0.00 -0.11 -0.04 1.21 1.05 1jgkA12 ILE 39 HG23 0.01 -0.02 0.11 -0.04 0.93 0.99 1jgkA12 ILE 39 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1jgkA12 GLU 40 H 0.05 0.72 0.29 -0.55 8.60 9.11 1jgkA12 GLU 40 HA -0.01 0.11 0.94 -0.75 4.29 4.57 1jgkA12 GLU 40 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 1jgkA12 GLU 40 HB3 0.06 -0.03 0.15 -0.04 1.99 2.13 1jgkA12 GLU 40 HG2 -0.01 -0.05 0.20 -0.04 2.34 2.44 1jgkA12 GLU 40 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1jgkA12 ARG 41 H -0.09 0.17 0.23 -0.55 8.46 8.21 1jgkA12 ARG 41 HA -0.37 0.28 0.89 -0.75 4.34 4.39 1jgkA12 ARG 41 HB2 -0.10 0.06 -0.17 -0.04 1.90 1.65 1jgkA12 ARG 41 HB3 -0.12 -0.04 -0.01 -0.04 1.80 1.59 1jgkA12 ARG 41 HG2 -0.16 -0.00 0.03 -0.04 1.67 1.50 1jgkA12 ARG 41 HG3 -0.17 0.04 -0.00 -0.04 1.67 1.50 1jgkA12 ARG 41 HD2 -0.06 -0.23 0.10 -0.04 3.22 2.99 1jgkA12 ARG 41 HD3 -0.06 0.20 0.02 -0.04 3.22 3.33 1jgkA12 GLY 42 H -0.45 0.25 0.13 -0.55 8.43 7.81 1jgkA12 GLY 42 HA2 -0.12 0.05 0.29 -0.51 4.01 3.73 1jgkA12 GLY 42 HA3 -0.21 0.07 0.58 -0.51 4.01 3.94 1jgkA12 CYS 43 H 0.30 0.22 0.12 -0.55 8.50 8.59 1jgkA12 CYS 43 HA 0.25 0.19 0.67 -0.75 4.58 4.93 1jgkA12 CYS 43 HB2 0.08 -0.04 -0.02 -0.04 2.97 2.95 1jgkA12 CYS 43 HB3 0.07 0.02 -0.13 -0.04 2.97 2.88 1jgkA12 ALA 44 H 0.29 0.66 0.27 -0.55 8.40 9.08 1jgkA12 ALA 44 HA -0.06 0.23 0.82 -0.75 4.34 4.57 1jgkA12 ALA 44 HB3 -0.44 -0.02 -0.01 -0.04 1.41 0.89 1jgkA12 ALA 45 H -0.15 0.08 0.22 -0.55 8.40 8.01 1jgkA12 ALA 45 HA -0.41 0.15 0.83 -0.75 4.34 4.16 1jgkA12 ALA 45 HB3 -0.17 0.03 0.05 -0.04 1.41 1.28 1jgkA12 THR 46 H -0.13 -0.15 0.12 -0.55 8.28 7.56 1jgkA12 THR 46 HA -0.02 0.24 0.78 -0.75 4.39 4.63 1jgkA12 THR 46 HB -0.11 -0.07 0.08 -0.04 4.32 4.17 1jgkA12 THR 46 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.03 1jgkA12 CYS 47 H -0.17 -0.15 -0.02 -0.55 8.50 7.61 1jgkA12 CYS 47 HA -0.14 -0.01 0.26 -0.75 4.58 3.94 1jgkA12 CYS 47 HB2 0.08 -0.10 -0.38 -0.04 2.97 2.53 1jgkA12 CYS 47 HB3 0.07 0.15 -0.05 -0.04 2.97 3.10 1jgkA12 PRO 48 HA -0.01 0.12 0.36 -0.51 4.44 4.40 1jgkA12 PRO 48 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 1jgkA12 PRO 48 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 1jgkA12 PRO 48 HG2 -0.03 0.09 -0.06 -0.04 2.03 1.98 1jgkA12 PRO 48 HG3 -0.08 -0.00 -0.01 -0.04 2.03 1.90 1jgkA12 PRO 48 HD2 -0.16 0.07 0.08 -0.04 3.68 3.62 1jgkA12 PRO 48 HD3 -0.15 -0.01 -0.02 -0.04 3.65 3.43 1jgkA12 LYS 49 H 0.01 0.05 0.09 -0.55 8.42 8.01 1jgkA12 LYS 49 HA 0.04 0.18 0.63 -0.75 4.32 4.41 1jgkA12 LYS 49 HB2 0.02 0.08 0.13 -0.04 1.87 2.05 1jgkA12 LYS 49 HB3 0.01 -0.08 0.19 -0.04 1.79 1.88 1jgkA12 LYS 49 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1jgkA12 LYS 49 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1jgkA12 LYS 49 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1jgkA12 LYS 49 HD3 0.01 0.01 0.06 -0.04 1.68 1.71 1jgkA12 LYS 49 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1jgkA12 LYS 49 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1jgkA12 GLY 50 H 0.02 0.10 0.11 -0.55 8.43 8.11 1jgkA12 GLY 50 HA2 0.07 0.17 0.69 -0.51 4.01 4.42 1jgkA12 GLY 50 HA3 0.05 -0.00 0.39 -0.51 4.01 3.94 1jgkA12 SER 51 H 0.10 0.01 0.20 -0.55 8.46 8.22 1jgkA12 SER 51 HA 0.04 0.24 0.65 -0.75 4.49 4.67 1jgkA12 SER 51 HB2 0.11 -0.06 -0.05 -0.04 3.95 3.91 1jgkA12 SER 51 HB3 0.07 -0.09 0.14 -0.04 3.93 4.01 1jgkA12 VAL 52 H 0.03 0.18 0.12 -0.55 8.24 8.02 1jgkA12 VAL 52 HA 0.01 0.08 0.32 -0.75 4.13 3.79 1jgkA12 VAL 52 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 1jgkA12 VAL 52 HG13 -0.06 0.03 0.01 -0.04 0.97 0.91 1jgkA12 VAL 52 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 1jgkA12 TYR 53 H 0.16 -0.11 -0.55 -0.55 8.29 7.24 1jgkA12 TYR 53 HA 0.11 0.07 0.38 -0.75 4.56 4.37 1jgkA12 TYR 53 HB2 0.12 -0.10 0.07 -0.04 3.06 3.11 1jgkA12 TYR 53 HB3 0.28 -0.04 0.04 -0.04 2.98 3.22 1jgkA12 TYR 53 HD2 0.12 0.02 0.01 -0.04 7.15 7.26 1jgkA12 TYR 53 HE2 0.12 -0.01 0.00 -0.04 6.85 6.93 1jgkA12 GLY 54 H 0.27 -0.16 0.01 -0.55 8.43 8.01 1jgkA12 GLY 54 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 1jgkA12 GLY 54 HA3 0.10 0.27 0.97 -0.51 4.01 4.84 1jgkA12 LEU 55 H 0.10 -0.03 0.23 -0.55 8.37 8.13 1jgkA12 LEU 55 HA 0.13 0.43 1.04 -0.75 4.35 5.19 1jgkA12 LEU 55 HB2 0.18 -0.00 -0.27 -0.04 1.64 1.51 1jgkA12 LEU 55 HB3 0.26 -0.11 -0.06 -0.04 1.64 1.70 1jgkA12 LEU 55 HG 0.10 -0.03 0.03 -0.04 1.64 1.70 1jgkA12 LEU 55 HD13 0.11 0.05 -0.21 -0.04 0.93 0.83 1jgkA12 LEU 55 HD23 0.16 -0.07 0.08 -0.04 0.89 1.02 1jgkA12 TYR 56 H 0.21 0.32 0.17 -0.55 8.29 8.44 1jgkA12 TYR 56 HA 0.05 0.17 0.92 -0.75 4.56 4.95 1jgkA12 TYR 56 HB2 0.03 0.07 0.05 -0.04 3.06 3.17 1jgkA12 TYR 56 HB3 0.04 -0.06 0.16 -0.04 2.98 3.08 1jgkA12 TYR 56 HD2 0.03 0.03 -0.16 -0.04 7.15 7.00 1jgkA12 TYR 56 HE2 0.02 0.01 -0.05 -0.04 6.85 6.78 1jgkA12 VAL 57 H 0.17 0.18 0.07 -0.55 8.24 8.10 1jgkA12 VAL 57 HA 0.21 0.39 0.93 -0.75 4.13 4.90 1jgkA12 VAL 57 HB 0.11 -0.08 0.12 -0.04 2.12 2.23 1jgkA12 VAL 57 HG13 0.14 -0.00 -0.22 -0.04 0.97 0.85 1jgkA12 VAL 57 HG23 0.12 -0.04 -0.37 -0.04 0.95 0.62 1jgkA12 LEU 58 H 0.16 0.52 0.24 -0.55 8.37 8.74 1jgkA12 LEU 58 HA 0.13 0.17 0.95 -0.75 4.35 4.85 1jgkA12 LEU 58 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 1jgkA12 LEU 58 HB3 0.04 0.03 0.00 -0.04 1.64 1.66 1jgkA12 LEU 58 HG 0.25 0.02 -0.47 -0.04 1.64 1.40 1jgkA12 LEU 58 HD13 -0.32 -0.01 -0.08 -0.04 0.93 0.48 1jgkA12 LEU 58 HD23 0.10 0.00 -0.00 -0.04 0.89 0.94 1jgkA12 CYS 59 H 0.11 0.19 0.11 -0.55 8.50 8.36 1jgkA12 CYS 59 HA 0.18 0.34 0.82 -0.75 4.58 5.17 1jgkA12 CYS 59 HB2 0.12 -0.01 -0.07 -0.04 2.97 2.96 1jgkA12 CYS 59 HB3 0.24 -0.01 -0.16 -0.04 2.97 2.99 1jgkA12 CYS 60 H 0.13 0.57 0.25 -0.55 8.50 8.90 1jgkA12 CYS 60 HA -0.00 0.14 0.81 -0.75 4.58 4.77 1jgkA12 CYS 60 HB2 0.02 0.02 -0.16 -0.04 2.97 2.81 1jgkA12 CYS 60 HB3 0.03 0.34 0.14 -0.04 2.97 3.44 1jgkA12 THR 61 H -0.04 0.23 -0.02 -0.55 8.28 7.91 1jgkA12 THR 61 HA 0.08 -0.14 0.72 -0.75 4.39 4.30 1jgkA12 THR 61 HB 0.04 0.06 -0.25 -0.04 4.32 4.14 1jgkA12 THR 61 HG23 -0.34 0.03 0.03 -0.04 1.22 0.90 1jgkA12 THR 62 H 0.02 -0.04 0.05 -0.55 8.28 7.76 1jgkA12 THR 62 HA 0.01 0.14 0.49 -0.75 4.39 4.27 1jgkA12 THR 62 HB -0.02 0.22 -0.29 -0.04 4.32 4.19 1jgkA12 THR 62 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1jgkA12 ASP 63 H 0.01 0.09 0.14 -0.55 8.40 8.09 1jgkA12 ASP 63 HA 0.01 0.11 0.53 -0.75 4.63 4.52 1jgkA12 ASP 63 HB2 0.00 0.32 -0.04 -0.04 2.71 2.96 1jgkA12 ASP 63 HB3 0.00 -0.05 -0.11 -0.04 2.70 2.50 1jgkA12 ASP 64 H 0.00 0.24 0.20 -0.55 8.40 8.30 1jgkA12 ASP 64 HA -0.00 0.06 0.47 -0.75 4.63 4.41 1jgkA12 ASP 64 HB2 -0.00 -0.03 -0.61 -0.04 2.71 2.03 1jgkA12 ASP 64 HB3 -0.00 0.02 0.23 -0.04 2.70 2.91 1jgkA12 CYS 65 H 0.00 0.57 0.47 -0.55 8.50 8.99 1jgkA12 CYS 65 HA -0.00 0.19 0.66 -0.75 4.58 4.67 1jgkA12 CYS 65 HB2 0.00 0.04 0.14 -0.04 2.97 3.11 1jgkA12 CYS 65 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 1jgkA12 ASN 66 H 0.01 0.05 -0.98 -0.55 8.53 7.07 1jgkA12 ASN 66 HA 0.04 -0.12 -0.10 -0.75 4.76 3.83 1jgkA12 ASN 66 HB2 0.04 0.08 -0.05 -0.04 2.88 2.91 1jgkA12 ASN 66 HB3 0.02 -0.05 -0.20 -0.04 2.79 2.52 1jgkA12 ASN 66 HD21 0.03 0.10 -0.30 -0.04 7.03 6.82 1jgkA12 ASN 66 HD22 0.02 -0.01 -0.70 -0.04 7.74 7.02