============================================================================= 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 3.885 -9.406 -9.852 -99.200 -91.000 TYR 25 0.840 -1.723 10.084 3.481 -99.200 -91.000 PHE 27 1.000 -3.293 5.042 -0.822 -99.200 -91.000 TRP 31 1.040 -7.991 -4.710 -1.277 -99.200 -91.000 TRP6 31 1.020 -9.090 -3.371 0.380 -99.200 -91.000 TYR 53 0.840 -15.653 -6.727 2.626 -99.200 -91.000 TYR 56 0.840 -1.048 -5.572 7.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA17 MET 1 HA 0.02 0.06 0.25 -0.75 4.52 4.10 1jgkA17 MET 1 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1jgkA17 MET 1 HB3 0.01 -0.07 0.20 -0.04 2.03 2.14 1jgkA17 MET 1 HG2 0.02 -0.10 -0.03 -0.04 2.63 2.47 1jgkA17 MET 1 HG3 0.03 0.05 0.03 -0.04 2.56 2.62 1jgkA17 MET 1 HE3 0.02 0.00 0.12 -0.04 2.10 2.20 1jgkA17 LYS 2 H 0.02 0.06 0.20 -0.55 8.42 8.15 1jgkA17 LYS 2 HA 0.02 0.19 0.94 -0.75 4.32 4.71 1jgkA17 LYS 2 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.74 1jgkA17 LYS 2 HB3 0.01 -0.08 0.11 -0.04 1.79 1.78 1jgkA17 LYS 2 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1jgkA17 LYS 2 HG3 0.01 0.32 -0.32 -0.04 1.46 1.43 1jgkA17 LYS 2 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.52 1jgkA17 LYS 2 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 1jgkA17 LYS 2 HE2 0.01 0.12 -0.21 -0.04 2.99 2.86 1jgkA17 LYS 2 HE3 0.01 -0.09 -0.08 -0.04 2.99 2.79 1jgkA17 CYS 3 H 0.01 0.53 0.16 -0.55 8.50 8.65 1jgkA17 CYS 3 HA 0.01 0.09 0.70 -0.75 4.58 4.63 1jgkA17 CYS 3 HB2 0.02 -0.07 -0.15 -0.04 2.97 2.72 1jgkA17 CYS 3 HB3 0.01 0.09 -0.08 -0.04 2.97 2.94 1jgkA17 LYS 4 H -0.00 0.18 0.07 -0.55 8.42 8.11 1jgkA17 LYS 4 HA -0.00 0.02 0.53 -0.75 4.32 4.11 1jgkA17 LYS 4 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.85 1jgkA17 LYS 4 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1jgkA17 LYS 4 HG2 -0.00 -0.01 -0.25 -0.04 1.46 1.15 1jgkA17 LYS 4 HG3 0.00 0.00 -0.24 -0.04 1.46 1.19 1jgkA17 LYS 4 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 1jgkA17 LYS 4 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1jgkA17 LYS 4 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.93 1jgkA17 LYS 4 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 1jgkA17 ILE 5 H -0.00 0.53 -0.03 -0.55 8.25 8.21 1jgkA17 ILE 5 HA -0.03 0.10 0.84 -0.75 4.18 4.33 1jgkA17 ILE 5 HB -0.00 0.13 0.25 -0.04 1.89 2.23 1jgkA17 ILE 5 HG12 -0.01 0.11 0.02 -0.04 1.49 1.57 1jgkA17 ILE 5 HG13 -0.01 -0.04 -0.04 -0.04 1.21 1.08 1jgkA17 ILE 5 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1jgkA17 ILE 5 HD13 -0.04 -0.03 -0.31 -0.04 0.88 0.45 1jgkA17 CYS 6 H -0.03 0.25 0.15 -0.55 8.50 8.32 1jgkA17 CYS 6 HA 0.07 -0.04 0.82 -0.75 4.58 4.68 1jgkA17 CYS 6 HB2 0.08 -0.29 0.22 -0.04 2.97 2.94 1jgkA17 CYS 6 HB3 0.02 0.06 -0.30 -0.04 2.97 2.71 1jgkA17 ASN 7 H 0.19 -0.09 0.22 -0.55 8.53 8.30 1jgkA17 ASN 7 HA -0.13 0.23 0.36 -0.75 4.76 4.46 1jgkA17 ASN 7 HB2 -0.30 -0.04 -0.65 -0.04 2.88 1.86 1jgkA17 ASN 7 HB3 -1.40 -0.04 0.05 -0.04 2.79 1.37 1jgkA17 ASN 7 HD21 -0.40 -0.03 0.06 -0.04 7.03 6.61 1jgkA17 ASN 7 HD22 -0.19 0.03 0.13 -0.04 7.74 7.67 1jgkA17 PHE 8 H -0.55 0.20 0.14 -0.55 8.34 7.58 1jgkA17 PHE 8 HA 0.00 0.09 0.37 -0.75 4.62 4.32 1jgkA17 PHE 8 HB2 -0.01 0.08 0.32 -0.04 3.15 3.51 1jgkA17 PHE 8 HB3 -0.00 0.08 0.17 -0.04 3.06 3.26 1jgkA17 PHE 8 HD2 -0.00 -0.10 -0.17 -0.04 7.28 6.96 1jgkA17 PHE 8 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 1jgkA17 PHE 8 HZ 0.00 0.06 -0.08 -0.04 7.32 7.26 1jgkA17 ASP 9 H -0.01 0.08 -0.00 -0.55 8.40 7.93 1jgkA17 ASP 9 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1jgkA17 ASP 9 HB2 0.06 -0.09 -0.37 -0.04 2.71 2.26 1jgkA17 ASP 9 HB3 0.05 0.18 0.28 -0.04 2.70 3.18 1jgkA17 THR 10 H 0.08 0.62 -0.78 -0.55 8.28 7.66 1jgkA17 THR 10 HA -0.01 0.20 0.76 -0.75 4.39 4.59 1jgkA17 THR 10 HB 0.01 0.02 0.05 -0.04 4.32 4.36 1jgkA17 THR 10 HG23 0.01 0.06 -0.23 -0.04 1.22 1.02 1jgkA17 CYS 11 H 0.05 0.18 -0.01 -0.55 8.50 8.18 1jgkA17 CYS 11 HA 0.10 -0.17 0.77 -0.75 4.58 4.52 1jgkA17 CYS 11 HB2 0.02 0.04 0.02 -0.04 2.97 3.00 1jgkA17 CYS 11 HB3 0.03 -0.04 0.07 -0.04 2.97 2.99 1jgkA17 ARG 12 H 0.37 0.40 0.16 -0.55 8.46 8.84 1jgkA17 ARG 12 HA -0.04 0.22 0.74 -0.75 4.34 4.50 1jgkA17 ARG 12 HB2 -0.14 0.00 0.08 -0.04 1.90 1.80 1jgkA17 ARG 12 HB3 -0.54 0.03 0.09 -0.04 1.80 1.34 1jgkA17 ARG 12 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.56 1jgkA17 ARG 12 HG3 -0.02 0.04 0.07 -0.04 1.67 1.72 1jgkA17 ARG 12 HD2 -0.24 -0.01 0.05 -0.04 3.22 2.98 1jgkA17 ARG 12 HD3 -0.12 0.03 0.08 -0.04 3.22 3.16 1jgkA17 ALA 13 H 0.20 -0.19 -0.12 -0.55 8.40 7.75 1jgkA17 ALA 13 HA 0.05 0.22 0.69 -0.75 4.34 4.54 1jgkA17 ALA 13 HB3 0.24 -0.03 0.10 -0.04 1.41 1.69 1jgkA17 GLY 14 H 0.06 0.02 0.18 -0.55 8.43 8.14 1jgkA17 GLY 14 HA2 0.02 -0.02 0.22 -0.51 4.01 3.71 1jgkA17 GLY 14 HA3 0.01 0.20 0.64 -0.51 4.01 4.35 1jgkA17 GLU 15 H 0.03 0.42 0.20 -0.55 8.60 8.71 1jgkA17 GLU 15 HA 0.02 0.18 0.79 -0.75 4.29 4.53 1jgkA17 GLU 15 HB2 0.04 -0.06 0.00 -0.04 2.09 2.04 1jgkA17 GLU 15 HB3 0.02 -0.04 0.23 -0.04 1.99 2.17 1jgkA17 GLU 15 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1jgkA17 GLU 15 HG3 0.01 0.09 -0.06 -0.04 2.34 2.34 1jgkA17 LEU 16 H 0.01 0.28 0.13 -0.55 8.37 8.24 1jgkA17 LEU 16 HA 0.00 0.22 1.05 -0.75 4.35 4.87 1jgkA17 LEU 16 HB2 0.00 -0.10 -0.03 -0.04 1.64 1.47 1jgkA17 LEU 16 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1jgkA17 LEU 16 HG 0.01 -0.09 -0.16 -0.04 1.64 1.36 1jgkA17 LEU 16 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1jgkA17 LEU 16 HD23 0.01 0.02 -0.25 -0.04 0.89 0.62 1jgkA17 LYS 17 H 0.01 0.44 0.26 -0.55 8.42 8.58 1jgkA17 LYS 17 HA 0.01 0.19 0.70 -0.75 4.32 4.46 1jgkA17 LYS 17 HB2 0.01 0.03 -0.30 -0.04 1.87 1.57 1jgkA17 LYS 17 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1jgkA17 LYS 17 HG2 0.01 -0.00 0.11 -0.04 1.46 1.54 1jgkA17 LYS 17 HG3 0.01 0.06 0.16 -0.04 1.46 1.65 1jgkA17 LYS 17 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1jgkA17 LYS 17 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1jgkA17 LYS 17 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1jgkA17 LYS 17 HE3 0.01 0.02 -0.29 -0.04 2.99 2.69 1jgkA17 VAL 18 H 0.01 0.26 0.15 -0.55 8.24 8.12 1jgkA17 VAL 18 HA 0.02 0.05 0.80 -0.75 4.13 4.24 1jgkA17 VAL 18 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1jgkA17 VAL 18 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 1jgkA17 VAL 18 HG23 0.01 0.06 -0.28 -0.04 0.95 0.70 1jgkA17 CYS 19 H 0.03 0.07 -0.03 -0.55 8.50 8.01 1jgkA17 CYS 19 HA 0.02 0.11 0.28 -0.75 4.58 4.24 1jgkA17 CYS 19 HB2 0.02 -0.02 0.10 -0.04 2.97 3.04 1jgkA17 CYS 19 HB3 0.02 0.29 -0.01 -0.04 2.97 3.22 1jgkA17 ALA 20 H 0.03 0.12 -0.06 -0.55 8.40 7.94 1jgkA17 ALA 20 HA 0.06 0.23 0.78 -0.75 4.34 4.66 1jgkA17 ALA 20 HB3 0.06 -0.01 0.05 -0.04 1.41 1.48 1jgkA17 SER 21 H 0.02 0.14 -0.40 -0.55 8.46 7.68 1jgkA17 SER 21 HA 0.03 0.10 0.40 -0.75 4.49 4.27 1jgkA17 SER 21 HB2 0.02 0.06 -0.60 -0.04 3.95 3.39 1jgkA17 SER 21 HB3 0.02 -0.02 0.09 -0.04 3.93 3.97 1jgkA17 GLY 22 H 0.02 0.15 0.04 -0.55 8.43 8.09 1jgkA17 GLY 22 HA2 0.01 0.09 0.38 -0.51 4.01 3.99 1jgkA17 GLY 22 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1jgkA17 GLU 23 H 0.00 0.03 0.11 -0.55 8.60 8.20 1jgkA17 GLU 23 HA 0.01 0.10 0.48 -0.75 4.29 4.12 1jgkA17 GLU 23 HB2 -0.01 0.13 -0.56 -0.04 2.09 1.60 1jgkA17 GLU 23 HB3 -0.03 -0.06 -0.07 -0.04 1.99 1.79 1jgkA17 GLU 23 HG2 -0.00 0.00 0.15 -0.04 2.34 2.45 1jgkA17 GLU 23 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1jgkA17 LYS 24 H -0.04 -0.01 0.07 -0.55 8.42 7.89 1jgkA17 LYS 24 HA -0.15 0.21 0.76 -0.75 4.32 4.39 1jgkA17 LYS 24 HB2 -0.44 0.07 -0.29 -0.04 1.87 1.17 1jgkA17 LYS 24 HB3 -0.17 -0.04 -0.08 -0.04 1.79 1.46 1jgkA17 LYS 24 HG2 -0.07 -0.16 -0.03 -0.04 1.46 1.16 1jgkA17 LYS 24 HG3 -0.12 0.20 -0.16 -0.04 1.46 1.34 1jgkA17 LYS 24 HD2 -0.11 0.06 -0.24 -0.04 1.69 1.36 1jgkA17 LYS 24 HD3 -0.14 -0.08 -0.12 -0.04 1.68 1.29 1jgkA17 LYS 24 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1jgkA17 LYS 24 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.80 1jgkA17 TYR 25 H -0.76 0.75 0.39 -0.55 8.29 8.12 1jgkA17 TYR 25 HA 0.03 0.03 0.75 -0.75 4.56 4.61 1jgkA17 TYR 25 HB2 0.04 0.24 -0.02 -0.04 3.06 3.27 1jgkA17 TYR 25 HB3 0.01 0.04 -0.26 -0.04 2.98 2.74 1jgkA17 TYR 25 HD2 0.04 0.11 -0.40 -0.04 7.15 6.85 1jgkA17 TYR 25 HE2 -0.06 0.00 -0.22 -0.04 6.85 6.53 1jgkA17 CYS 26 H 0.28 0.51 0.39 -0.55 8.50 9.14 1jgkA17 CYS 26 HA 0.28 0.05 0.98 -0.75 4.58 5.14 1jgkA17 CYS 26 HB2 0.13 -0.04 0.15 -0.04 2.97 3.17 1jgkA17 CYS 26 HB3 0.12 -0.17 0.11 -0.04 2.97 2.99 1jgkA17 PHE 27 H 0.32 0.29 0.18 -0.55 8.34 8.58 1jgkA17 PHE 27 HA 0.07 0.50 1.04 -0.75 4.62 5.48 1jgkA17 PHE 27 HB2 0.12 0.04 -0.11 -0.04 3.15 3.16 1jgkA17 PHE 27 HB3 0.34 -0.01 -0.45 -0.04 3.06 2.90 1jgkA17 PHE 27 HD2 0.05 -0.01 -0.12 -0.04 7.28 7.16 1jgkA17 PHE 27 HE2 0.02 0.01 -0.38 -0.04 7.38 7.00 1jgkA17 PHE 27 HZ 0.03 0.05 -0.15 -0.04 7.32 7.20 1jgkA17 LYS 28 H -0.01 0.76 0.43 -0.55 8.42 9.05 1jgkA17 LYS 28 HA -0.36 0.08 1.08 -0.75 4.32 4.38 1jgkA17 LYS 28 HB2 -0.15 0.01 0.11 -0.04 1.87 1.80 1jgkA17 LYS 28 HB3 -0.11 -0.01 0.06 -0.04 1.79 1.69 1jgkA17 LYS 28 HG2 -0.03 0.19 0.24 -0.04 1.46 1.82 1jgkA17 LYS 28 HG3 -0.07 0.00 -0.17 -0.04 1.46 1.19 1jgkA17 LYS 28 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 1jgkA17 LYS 28 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 1jgkA17 LYS 28 HE2 -0.09 0.09 -0.16 -0.04 2.99 2.79 1jgkA17 LYS 28 HE3 -0.14 -0.03 -0.10 -0.04 2.99 2.69 1jgkA17 GLU 29 H -0.26 0.83 0.43 -0.55 8.60 9.05 1jgkA17 GLU 29 HA -0.29 0.17 0.81 -0.75 4.29 4.24 1jgkA17 GLU 29 HB2 -0.68 -0.03 -0.11 -0.04 2.09 1.22 1jgkA17 GLU 29 HB3 -0.16 0.02 -0.31 -0.04 1.99 1.50 1jgkA17 GLU 29 HG2 -0.26 0.23 0.21 -0.04 2.34 2.48 1jgkA17 GLU 29 HG3 -0.30 -0.07 -0.06 -0.04 2.34 1.87 1jgkA17 SER 30 H -0.36 0.26 0.11 -0.55 8.46 7.92 1jgkA17 SER 30 HA -0.31 0.16 1.17 -0.75 4.49 4.75 1jgkA17 SER 30 HB2 -0.10 0.09 0.11 -0.04 3.95 4.01 1jgkA17 SER 30 HB3 -0.01 -0.12 0.12 -0.04 3.93 3.88 1jgkA17 TRP 31 H -0.05 0.42 0.26 -0.55 7.97 8.05 1jgkA17 TRP 31 HA 0.06 0.14 0.87 -0.75 4.62 4.94 1jgkA17 TRP 31 HB2 0.02 -0.09 0.12 -0.04 3.23 3.24 1jgkA17 TRP 31 HB3 0.04 0.05 -0.03 -0.04 3.23 3.25 1jgkA17 TRP 31 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.06 1jgkA17 TRP 31 HE1 0.03 0.01 -0.12 -0.04 10.20 10.08 1jgkA17 TRP 31 HE3 0.11 0.08 -0.06 -0.04 7.59 7.68 1jgkA17 TRP 31 HZ2 0.07 0.01 -0.12 -0.04 7.44 7.35 1jgkA17 TRP 31 HZ3 0.08 -0.05 -0.12 -0.04 7.13 7.00 1jgkA17 TRP 31 HH2 0.05 0.02 -0.11 -0.04 7.19 7.11 1jgkA17 ARG 32 H 0.32 0.64 0.34 -0.55 8.46 9.21 1jgkA17 ARG 32 HA 0.11 0.04 0.93 -0.75 4.34 4.67 1jgkA17 ARG 32 HB2 0.12 -0.07 -0.22 -0.04 1.90 1.69 1jgkA17 ARG 32 HB3 0.10 0.11 0.25 -0.04 1.80 2.22 1jgkA17 ARG 32 HG2 0.06 0.08 -0.05 -0.04 1.67 1.72 1jgkA17 ARG 32 HG3 0.07 -0.06 -0.03 -0.04 1.67 1.62 1jgkA17 ARG 32 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1jgkA17 ARG 32 HD3 0.07 -0.07 -0.02 -0.04 3.22 3.16 1jgkA17 GLU 33 H 0.07 0.46 0.43 -0.55 8.60 9.01 1jgkA17 GLU 33 HA -0.02 0.18 0.90 -0.75 4.29 4.60 1jgkA17 GLU 33 HB2 0.04 0.01 -0.06 -0.04 2.09 2.04 1jgkA17 GLU 33 HB3 0.01 -0.23 0.00 -0.04 1.99 1.73 1jgkA17 GLU 33 HG2 -0.05 0.09 0.03 -0.04 2.34 2.37 1jgkA17 GLU 33 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 1jgkA17 ALA 34 H -0.03 0.16 0.19 -0.55 8.40 8.17 1jgkA17 ALA 34 HA -0.00 0.15 0.48 -0.75 4.34 4.21 1jgkA17 ALA 34 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1jgkA17 ARG 35 H -0.00 -0.04 -0.39 -0.55 8.46 7.47 1jgkA17 ARG 35 HA 0.00 0.23 0.83 -0.75 4.34 4.65 1jgkA17 ARG 35 HB2 -0.01 -0.03 -0.06 -0.04 1.90 1.76 1jgkA17 ARG 35 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.69 1jgkA17 ARG 35 HG2 0.00 0.03 0.18 -0.04 1.67 1.84 1jgkA17 ARG 35 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 1jgkA17 ARG 35 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 1jgkA17 ARG 35 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1jgkA17 GLY 36 H 0.01 0.26 -0.18 -0.55 8.43 7.98 1jgkA17 GLY 36 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 1jgkA17 GLY 36 HA3 0.02 0.06 0.47 -0.51 4.01 4.06 1jgkA17 THR 37 H 0.03 0.21 0.21 -0.55 8.28 8.18 1jgkA17 THR 37 HA 0.07 0.13 1.05 -0.75 4.39 4.89 1jgkA17 THR 37 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 1jgkA17 THR 37 HG23 0.06 0.05 0.07 -0.04 1.22 1.35 1jgkA17 ARG 38 H 0.12 0.74 0.39 -0.55 8.46 9.16 1jgkA17 ARG 38 HA 0.04 0.13 1.00 -0.75 4.34 4.74 1jgkA17 ARG 38 HB2 0.28 -0.03 0.13 -0.04 1.90 2.24 1jgkA17 ARG 38 HB3 0.16 0.01 0.05 -0.04 1.80 1.98 1jgkA17 ARG 38 HG2 0.08 -0.08 -0.50 -0.04 1.67 1.13 1jgkA17 ARG 38 HG3 0.10 0.01 -0.10 -0.04 1.67 1.64 1jgkA17 ARG 38 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1jgkA17 ARG 38 HD3 0.02 0.02 0.13 -0.04 3.22 3.36 1jgkA17 ILE 39 H -0.02 0.15 0.20 -0.55 8.25 8.03 1jgkA17 ILE 39 HA -0.13 0.17 1.03 -0.75 4.18 4.49 1jgkA17 ILE 39 HB -0.06 0.04 -0.25 -0.04 1.89 1.57 1jgkA17 ILE 39 HG12 -0.11 0.00 -0.20 -0.04 1.49 1.14 1jgkA17 ILE 39 HG13 -0.12 0.01 -0.02 -0.04 1.21 1.04 1jgkA17 ILE 39 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1jgkA17 ILE 39 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 1jgkA17 GLU 40 H -0.18 0.72 0.38 -0.55 8.60 8.98 1jgkA17 GLU 40 HA -0.09 0.15 0.96 -0.75 4.29 4.56 1jgkA17 GLU 40 HB2 0.01 -0.03 -0.08 -0.04 2.09 1.94 1jgkA17 GLU 40 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1jgkA17 GLU 40 HG2 -0.09 0.18 -0.02 -0.04 2.34 2.37 1jgkA17 GLU 40 HG3 -0.03 -0.02 0.14 -0.04 2.34 2.39 1jgkA17 ARG 41 H -0.11 0.17 0.25 -0.55 8.46 8.22 1jgkA17 ARG 41 HA -0.31 0.17 1.03 -0.75 4.34 4.48 1jgkA17 ARG 41 HB2 -0.10 -0.06 0.09 -0.04 1.90 1.79 1jgkA17 ARG 41 HB3 -0.14 0.00 0.14 -0.04 1.80 1.76 1jgkA17 ARG 41 HG2 -0.13 0.04 0.00 -0.04 1.67 1.54 1jgkA17 ARG 41 HG3 -0.14 -0.04 -0.73 -0.04 1.67 0.71 1jgkA17 ARG 41 HD2 -0.08 0.03 -0.11 -0.04 3.22 3.02 1jgkA17 ARG 41 HD3 -0.07 -0.23 0.08 -0.04 3.22 2.96 1jgkA17 GLY 42 H -0.25 0.28 0.20 -0.55 8.43 8.11 1jgkA17 GLY 42 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1jgkA17 GLY 42 HA3 -0.10 0.09 0.60 -0.51 4.01 4.09 1jgkA17 CYS 43 H 0.18 0.23 0.16 -0.55 8.50 8.52 1jgkA17 CYS 43 HA 0.30 0.04 0.99 -0.75 4.58 5.15 1jgkA17 CYS 43 HB2 0.07 -0.09 -0.17 -0.04 2.97 2.74 1jgkA17 CYS 43 HB3 0.07 0.02 0.03 -0.04 2.97 3.05 1jgkA17 ALA 44 H 0.12 0.52 0.35 -0.55 8.40 8.84 1jgkA17 ALA 44 HA -0.20 0.14 0.60 -0.75 4.34 4.14 1jgkA17 ALA 44 HB3 -0.79 -0.00 -0.06 -0.04 1.41 0.52 1jgkA17 ALA 45 H -0.48 0.11 0.16 -0.55 8.40 7.65 1jgkA17 ALA 45 HA -1.95 0.17 0.72 -0.75 4.34 2.54 1jgkA17 ALA 45 HB3 -0.30 0.02 0.00 -0.04 1.41 1.09 1jgkA17 THR 46 H -0.46 -0.08 0.06 -0.55 8.28 7.25 1jgkA17 THR 46 HA -0.04 0.22 0.68 -0.75 4.39 4.49 1jgkA17 THR 46 HB -0.19 -0.05 0.07 -0.04 4.32 4.11 1jgkA17 THR 46 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.11 1jgkA17 CYS 47 H -0.28 -0.08 -0.04 -0.55 8.50 7.56 1jgkA17 CYS 47 HA 0.16 -0.01 0.23 -0.75 4.58 4.21 1jgkA17 CYS 47 HB2 0.27 -0.09 -0.30 -0.04 2.97 2.80 1jgkA17 CYS 47 HB3 0.09 0.23 -0.16 -0.04 2.97 3.09 1jgkA17 PRO 48 HA 0.05 0.13 0.33 -0.51 4.44 4.44 1jgkA17 PRO 48 HB2 0.11 0.09 0.06 -0.04 2.28 2.51 1jgkA17 PRO 48 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 1jgkA17 PRO 48 HG2 0.18 0.05 -0.11 -0.04 2.03 2.11 1jgkA17 PRO 48 HG3 0.16 0.01 -0.04 -0.04 2.03 2.12 1jgkA17 PRO 48 HD2 0.20 0.09 0.04 -0.04 3.68 3.97 1jgkA17 PRO 48 HD3 0.03 -0.04 -0.06 -0.04 3.65 3.54 1jgkA17 LYS 49 H 0.05 0.09 0.12 -0.55 8.42 8.13 1jgkA17 LYS 49 HA 0.02 0.22 0.82 -0.75 4.32 4.62 1jgkA17 LYS 49 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1jgkA17 LYS 49 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 1jgkA17 LYS 49 HG2 0.01 0.23 -0.45 -0.04 1.46 1.21 1jgkA17 LYS 49 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1jgkA17 LYS 49 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.68 1jgkA17 LYS 49 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1jgkA17 LYS 49 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1jgkA17 LYS 49 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1jgkA17 GLY 50 H 0.01 0.29 0.19 -0.55 8.43 8.38 1jgkA17 GLY 50 HA2 0.07 0.10 0.52 -0.51 4.01 4.19 1jgkA17 GLY 50 HA3 0.11 0.00 0.26 -0.51 4.01 3.87 1jgkA17 SER 51 H 0.10 -0.01 -0.01 -0.55 8.46 7.99 1jgkA17 SER 51 HA 0.02 0.13 0.42 -0.75 4.49 4.30 1jgkA17 SER 51 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 1jgkA17 SER 51 HB3 0.01 0.19 0.27 -0.04 3.93 4.36 1jgkA17 VAL 52 H 0.05 0.13 0.08 -0.55 8.24 7.95 1jgkA17 VAL 52 HA 0.08 0.12 0.39 -0.75 4.13 3.96 1jgkA17 VAL 52 HB 0.10 -0.14 0.20 -0.04 2.12 2.24 1jgkA17 VAL 52 HG13 0.15 0.03 -0.07 -0.04 0.97 1.04 1jgkA17 VAL 52 HG23 0.04 0.02 0.07 -0.04 0.95 1.03 1jgkA17 TYR 53 H 0.29 -0.01 -0.00 -0.55 8.29 8.02 1jgkA17 TYR 53 HA 0.04 0.06 0.39 -0.75 4.56 4.29 1jgkA17 TYR 53 HB2 0.10 -0.18 0.12 -0.04 3.06 3.06 1jgkA17 TYR 53 HB3 0.13 0.12 -0.03 -0.04 2.98 3.16 1jgkA17 TYR 53 HD2 -0.05 -0.04 0.00 -0.04 7.15 7.03 1jgkA17 TYR 53 HE2 -0.08 0.01 0.00 -0.04 6.85 6.73 1jgkA17 GLY 54 H 0.25 -0.25 -0.31 -0.55 8.43 7.57 1jgkA17 GLY 54 HA2 0.09 0.02 0.34 -0.51 4.01 3.96 1jgkA17 GLY 54 HA3 0.11 0.28 0.91 -0.51 4.01 4.79 1jgkA17 LEU 55 H 0.05 0.20 0.17 -0.55 8.37 8.25 1jgkA17 LEU 55 HA 0.08 0.16 0.63 -0.75 4.35 4.47 1jgkA17 LEU 55 HB2 -0.38 0.01 0.10 -0.04 1.64 1.32 1jgkA17 LEU 55 HB3 0.45 -0.03 -0.02 -0.04 1.64 2.00 1jgkA17 LEU 55 HG 0.23 0.08 -0.20 -0.04 1.64 1.70 1jgkA17 LEU 55 HD13 0.30 0.05 -0.25 -0.04 0.93 0.99 1jgkA17 LEU 55 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 1jgkA17 TYR 56 H -0.15 0.46 0.29 -0.55 8.29 8.34 1jgkA17 TYR 56 HA -0.08 0.18 0.89 -0.75 4.56 4.80 1jgkA17 TYR 56 HB2 -0.09 -0.02 -0.13 -0.04 3.06 2.79 1jgkA17 TYR 56 HB3 -0.12 -0.03 0.16 -0.04 2.98 2.95 1jgkA17 TYR 56 HD2 -0.05 0.02 -0.17 -0.04 7.15 6.91 1jgkA17 TYR 56 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.75 1jgkA17 VAL 57 H -0.07 0.17 0.09 -0.55 8.24 7.87 1jgkA17 VAL 57 HA -0.06 0.40 1.06 -0.75 4.13 4.78 1jgkA17 VAL 57 HB -0.11 -0.13 -0.06 -0.04 2.12 1.78 1jgkA17 VAL 57 HG13 -0.02 0.08 0.07 -0.04 0.97 1.05 1jgkA17 VAL 57 HG23 0.10 0.08 -0.12 -0.04 0.95 0.96 1jgkA17 LEU 58 H 0.04 0.53 0.31 -0.55 8.37 8.70 1jgkA17 LEU 58 HA 0.04 0.08 0.70 -0.75 4.35 4.41 1jgkA17 LEU 58 HB2 0.08 -0.02 -0.46 -0.04 1.64 1.20 1jgkA17 LEU 58 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1jgkA17 LEU 58 HG 0.04 0.01 0.15 -0.04 1.64 1.79 1jgkA17 LEU 58 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1jgkA17 LEU 58 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1jgkA17 CYS 59 H 0.00 0.18 0.20 -0.55 8.50 8.33 1jgkA17 CYS 59 HA 0.16 0.38 1.29 -0.75 4.58 5.66 1jgkA17 CYS 59 HB2 -0.36 0.02 -0.08 -0.04 2.97 2.51 1jgkA17 CYS 59 HB3 0.27 -0.13 -0.08 -0.04 2.97 2.99 1jgkA17 CYS 60 H 0.09 0.69 0.37 -0.55 8.50 9.11 1jgkA17 CYS 60 HA -0.09 0.13 0.62 -0.75 4.58 4.49 1jgkA17 CYS 60 HB2 -0.01 0.20 -0.50 -0.04 2.97 2.62 1jgkA17 CYS 60 HB3 0.02 -0.06 -0.86 -0.04 2.97 2.03 1jgkA17 THR 61 H -0.01 0.21 0.00 -0.55 8.28 7.93 1jgkA17 THR 61 HA 0.10 0.09 0.92 -0.75 4.39 4.75 1jgkA17 THR 61 HB 0.13 0.02 -0.14 -0.04 4.32 4.30 1jgkA17 THR 61 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 1jgkA17 THR 62 H 0.04 0.03 -0.15 -0.55 8.28 7.66 1jgkA17 THR 62 HA 0.02 0.19 0.64 -0.75 4.39 4.49 1jgkA17 THR 62 HB 0.01 -0.17 0.01 -0.04 4.32 4.13 1jgkA17 THR 62 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1jgkA17 ASP 63 H 0.01 0.14 0.13 -0.55 8.40 8.13 1jgkA17 ASP 63 HA 0.02 0.02 0.61 -0.75 4.63 4.52 1jgkA17 ASP 63 HB2 0.01 0.39 -0.07 -0.04 2.71 3.01 1jgkA17 ASP 63 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.54 1jgkA17 ASP 64 H 0.01 0.20 0.08 -0.55 8.40 8.15 1jgkA17 ASP 64 HA 0.00 0.02 0.35 -0.75 4.63 4.25 1jgkA17 ASP 64 HB2 0.00 0.02 -0.66 -0.04 2.71 2.03 1jgkA17 ASP 64 HB3 -0.00 0.04 0.17 -0.04 2.70 2.87 1jgkA17 CYS 65 H 0.00 0.61 0.43 -0.55 8.50 9.00 1jgkA17 CYS 65 HA -0.00 0.05 0.29 -0.75 4.58 4.16 1jgkA17 CYS 65 HB2 -0.00 0.05 0.01 -0.04 2.97 2.99 1jgkA17 CYS 65 HB3 -0.00 0.03 0.16 -0.04 2.97 3.12 1jgkA17 ASN 66 H 0.02 -0.14 -1.21 -0.55 8.53 6.66 1jgkA17 ASN 66 HA 0.07 0.05 0.08 -0.75 4.76 4.20 1jgkA17 ASN 66 HB2 0.03 0.01 -0.06 -0.04 2.88 2.81 1jgkA17 ASN 66 HB3 0.06 -0.01 0.06 -0.04 2.79 2.86 1jgkA17 ASN 66 HD21 0.03 -0.12 -0.20 -0.04 7.03 6.69 1jgkA17 ASN 66 HD22 0.04 0.03 -0.36 -0.04 7.74 7.41