============================================================================= 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 6.383 -6.504 2.342 -99.200 -91.000 TYR 25 0.840 0.279 12.231 3.838 -99.200 -91.000 PHE 27 1.000 -3.299 3.942 -2.468 -99.200 -91.000 TRP 31 1.040 -7.235 -7.841 -1.946 -99.200 -91.000 TRP6 31 1.020 -6.303 -6.308 -3.535 -99.200 -91.000 TYR 53 0.840 -7.761 -10.445 10.911 -99.200 -91.000 TYR 56 0.840 -3.145 -2.918 7.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA16 MET 1 HA 0.01 -0.08 0.24 -0.75 4.52 3.94 1jgkA16 MET 1 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 1jgkA16 MET 1 HB3 0.02 -0.00 -0.00 -0.04 2.03 2.01 1jgkA16 MET 1 HG2 0.02 -0.01 0.07 -0.04 2.63 2.67 1jgkA16 MET 1 HG3 0.02 -0.08 0.06 -0.04 2.56 2.52 1jgkA16 MET 1 HE3 0.02 -0.02 0.12 -0.04 2.10 2.18 1jgkA16 LYS 2 H 0.01 0.13 0.16 -0.55 8.42 8.16 1jgkA16 LYS 2 HA 0.01 0.23 0.95 -0.75 4.32 4.76 1jgkA16 LYS 2 HB2 0.01 -0.13 -0.01 -0.04 1.87 1.69 1jgkA16 LYS 2 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 1jgkA16 LYS 2 HG2 0.01 0.33 -0.20 -0.04 1.46 1.55 1jgkA16 LYS 2 HG3 0.01 -0.08 -0.54 -0.04 1.46 0.81 1jgkA16 LYS 2 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.52 1jgkA16 LYS 2 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1jgkA16 LYS 2 HE2 0.01 0.09 -0.05 -0.04 2.99 2.99 1jgkA16 LYS 2 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1jgkA16 CYS 3 H 0.01 0.55 0.20 -0.55 8.50 8.71 1jgkA16 CYS 3 HA 0.00 0.39 0.83 -0.75 4.58 5.06 1jgkA16 CYS 3 HB2 0.01 0.01 -0.47 -0.04 2.97 2.47 1jgkA16 CYS 3 HB3 -0.00 -0.18 -0.11 -0.04 2.97 2.64 1jgkA16 LYS 4 H 0.00 0.24 0.12 -0.55 8.42 8.23 1jgkA16 LYS 4 HA -0.00 0.02 0.54 -0.75 4.32 4.12 1jgkA16 LYS 4 HB2 0.00 0.01 -0.08 -0.04 1.87 1.76 1jgkA16 LYS 4 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1jgkA16 LYS 4 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 1jgkA16 LYS 4 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 1jgkA16 LYS 4 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1jgkA16 LYS 4 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1jgkA16 LYS 4 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 1jgkA16 LYS 4 HE3 0.10 -0.03 -0.09 -0.04 2.99 2.93 1jgkA16 ILE 5 H -0.01 0.52 0.18 -0.55 8.25 8.39 1jgkA16 ILE 5 HA -0.02 0.05 0.91 -0.75 4.18 4.37 1jgkA16 ILE 5 HB -0.02 0.36 0.26 -0.04 1.89 2.45 1jgkA16 ILE 5 HG12 -0.05 -0.10 -0.11 -0.04 1.49 1.18 1jgkA16 ILE 5 HG13 -0.04 0.15 -0.72 -0.04 1.21 0.56 1jgkA16 ILE 5 HG23 -0.03 -0.05 -0.06 -0.04 0.93 0.75 1jgkA16 ILE 5 HD13 -0.02 0.09 -0.20 -0.04 0.88 0.72 1jgkA16 CYS 6 H -0.01 0.11 0.10 -0.55 8.50 8.16 1jgkA16 CYS 6 HA -0.02 -0.09 0.73 -0.75 4.58 4.44 1jgkA16 CYS 6 HB2 -0.03 0.06 -0.42 -0.04 2.97 2.54 1jgkA16 CYS 6 HB3 -0.06 0.05 -0.14 -0.04 2.97 2.78 1jgkA16 ASN 7 H -0.02 -0.02 0.11 -0.55 8.53 8.06 1jgkA16 ASN 7 HA -0.04 0.01 0.32 -0.75 4.76 4.31 1jgkA16 ASN 7 HB2 -0.03 -0.06 -0.01 -0.04 2.88 2.74 1jgkA16 ASN 7 HB3 -0.03 0.13 -0.03 -0.04 2.79 2.81 1jgkA16 ASN 7 HD21 -0.01 -0.09 0.07 -0.04 7.03 6.96 1jgkA16 ASN 7 HD22 -0.06 -0.01 0.09 -0.04 7.74 7.72 1jgkA16 PHE 8 H 0.14 -0.00 -0.07 -0.55 8.34 7.85 1jgkA16 PHE 8 HA -0.05 -0.00 0.19 -0.75 4.62 4.00 1jgkA16 PHE 8 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.05 1jgkA16 PHE 8 HB3 -0.08 0.07 -0.12 -0.04 3.06 2.89 1jgkA16 PHE 8 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.17 1jgkA16 PHE 8 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.32 1jgkA16 PHE 8 HZ -0.02 0.03 -0.02 -0.04 7.32 7.28 1jgkA16 ASP 9 H -0.33 0.09 0.10 -0.55 8.40 7.71 1jgkA16 ASP 9 HA -0.01 -0.01 0.34 -0.75 4.63 4.19 1jgkA16 ASP 9 HB2 0.07 -0.12 -0.76 -0.04 2.71 1.86 1jgkA16 ASP 9 HB3 -0.02 0.14 0.14 -0.04 2.70 2.91 1jgkA16 THR 10 H -0.13 0.07 -0.72 -0.55 8.28 6.95 1jgkA16 THR 10 HA -0.07 -0.02 0.32 -0.75 4.39 3.85 1jgkA16 THR 10 HB -0.04 0.24 0.20 -0.04 4.32 4.68 1jgkA16 THR 10 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 1jgkA16 CYS 11 H -0.13 0.01 0.03 -0.55 8.50 7.86 1jgkA16 CYS 11 HA -0.08 0.26 0.44 -0.75 4.58 4.44 1jgkA16 CYS 11 HB2 -0.12 -0.06 0.14 -0.04 2.97 2.89 1jgkA16 CYS 11 HB3 -0.07 0.06 0.12 -0.04 2.97 3.04 1jgkA16 ARG 12 H -0.04 0.28 0.39 -0.55 8.46 8.54 1jgkA16 ARG 12 HA -0.02 0.15 0.78 -0.75 4.34 4.49 1jgkA16 ARG 12 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 1jgkA16 ARG 12 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 1jgkA16 ARG 12 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1jgkA16 ARG 12 HG3 -0.02 0.18 -0.03 -0.04 1.67 1.76 1jgkA16 ARG 12 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1jgkA16 ARG 12 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 1jgkA16 ALA 13 H -0.02 -0.07 0.06 -0.55 8.40 7.82 1jgkA16 ALA 13 HA -0.01 0.22 0.76 -0.75 4.34 4.56 1jgkA16 ALA 13 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1jgkA16 GLY 14 H -0.02 0.15 0.40 -0.55 8.43 8.41 1jgkA16 GLY 14 HA2 -0.02 -0.07 0.28 -0.51 4.01 3.68 1jgkA16 GLY 14 HA3 -0.02 0.21 0.73 -0.51 4.01 4.41 1jgkA16 GLU 15 H -0.01 0.43 0.31 -0.55 8.60 8.78 1jgkA16 GLU 15 HA -0.01 0.17 0.95 -0.75 4.29 4.65 1jgkA16 GLU 15 HB2 -0.00 0.08 0.06 -0.04 2.09 2.18 1jgkA16 GLU 15 HB3 -0.00 0.06 -0.15 -0.04 1.99 1.85 1jgkA16 GLU 15 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1jgkA16 GLU 15 HG3 -0.01 0.03 0.31 -0.04 2.34 2.63 1jgkA16 LEU 16 H -0.00 0.15 0.16 -0.55 8.37 8.13 1jgkA16 LEU 16 HA -0.00 0.10 1.00 -0.75 4.35 4.69 1jgkA16 LEU 16 HB2 0.00 0.05 0.00 -0.04 1.64 1.66 1jgkA16 LEU 16 HB3 -0.00 -0.03 -0.08 -0.04 1.64 1.49 1jgkA16 LEU 16 HG -0.00 0.03 0.00 -0.04 1.64 1.63 1jgkA16 LEU 16 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1jgkA16 LEU 16 HD23 -0.00 -0.00 -0.41 -0.04 0.89 0.44 1jgkA16 LYS 17 H 0.00 0.26 0.27 -0.55 8.42 8.40 1jgkA16 LYS 17 HA 0.00 0.12 0.57 -0.75 4.32 4.26 1jgkA16 LYS 17 HB2 -0.00 0.02 -0.35 -0.04 1.87 1.50 1jgkA16 LYS 17 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 1jgkA16 LYS 17 HG2 0.01 -0.05 0.15 -0.04 1.46 1.53 1jgkA16 LYS 17 HG3 0.00 0.17 0.06 -0.04 1.46 1.65 1jgkA16 LYS 17 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 1jgkA16 LYS 17 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 1jgkA16 LYS 17 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 1jgkA16 LYS 17 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1jgkA16 VAL 18 H 0.01 0.19 0.15 -0.55 8.24 8.04 1jgkA16 VAL 18 HA 0.01 0.24 0.97 -0.75 4.13 4.60 1jgkA16 VAL 18 HB 0.01 0.14 0.07 -0.04 2.12 2.30 1jgkA16 VAL 18 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 1jgkA16 VAL 18 HG23 0.01 -0.03 0.09 -0.04 0.95 0.98 1jgkA16 CYS 19 H 0.03 0.30 -0.16 -0.55 8.50 8.12 1jgkA16 CYS 19 HA 0.04 0.06 0.44 -0.75 4.58 4.36 1jgkA16 CYS 19 HB2 0.03 -0.01 -0.66 -0.04 2.97 2.29 1jgkA16 CYS 19 HB3 0.06 -0.08 -0.03 -0.04 2.97 2.88 1jgkA16 ALA 20 H 0.10 0.25 0.16 -0.55 8.40 8.36 1jgkA16 ALA 20 HA 0.25 0.13 0.40 -0.75 4.34 4.35 1jgkA16 ALA 20 HB3 0.06 -0.07 -0.06 -0.04 1.41 1.30 1jgkA16 SER 21 H 0.07 -0.06 -0.48 -0.55 8.46 7.45 1jgkA16 SER 21 HA 0.05 0.17 0.35 -0.75 4.49 4.30 1jgkA16 SER 21 HB2 0.04 -0.15 0.14 -0.04 3.95 3.93 1jgkA16 SER 21 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1jgkA16 GLY 22 H 0.05 -0.14 0.07 -0.55 8.43 7.87 1jgkA16 GLY 22 HA2 0.10 0.33 0.90 -0.51 4.01 4.84 1jgkA16 GLY 22 HA3 0.06 0.00 0.27 -0.51 4.01 3.84 1jgkA16 GLU 23 H -0.00 -0.02 0.13 -0.55 8.60 8.16 1jgkA16 GLU 23 HA -0.11 0.29 0.80 -0.75 4.29 4.52 1jgkA16 GLU 23 HB2 -0.05 -0.06 0.02 -0.04 2.09 1.97 1jgkA16 GLU 23 HB3 -0.14 0.01 0.05 -0.04 1.99 1.86 1jgkA16 GLU 23 HG2 -0.04 0.02 0.04 -0.04 2.34 2.31 1jgkA16 GLU 23 HG3 0.04 0.14 -0.07 -0.04 2.34 2.41 1jgkA16 LYS 24 H -0.07 -0.09 -0.11 -0.55 8.42 7.59 1jgkA16 LYS 24 HA -0.26 0.24 0.74 -0.75 4.32 4.29 1jgkA16 LYS 24 HB2 -0.01 -0.17 0.15 -0.04 1.87 1.80 1jgkA16 LYS 24 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1jgkA16 LYS 24 HG2 -0.05 0.09 -0.08 -0.04 1.46 1.37 1jgkA16 LYS 24 HG3 -0.09 -0.03 -0.23 -0.04 1.46 1.07 1jgkA16 LYS 24 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1jgkA16 LYS 24 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 1jgkA16 LYS 24 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.95 1jgkA16 LYS 24 HE3 -0.03 -0.10 -0.04 -0.04 2.99 2.77 1jgkA16 TYR 25 H -0.32 0.59 0.20 -0.55 8.29 8.22 1jgkA16 TYR 25 HA 0.03 0.08 0.91 -0.75 4.56 4.83 1jgkA16 TYR 25 HB2 0.06 -0.02 -0.04 -0.04 3.06 3.01 1jgkA16 TYR 25 HB3 0.03 0.07 -0.27 -0.04 2.98 2.77 1jgkA16 TYR 25 HD2 0.02 0.01 -0.47 -0.04 7.15 6.68 1jgkA16 TYR 25 HE2 0.01 0.09 -0.33 -0.04 6.85 6.58 1jgkA16 CYS 26 H 0.14 0.40 0.39 -0.55 8.50 8.88 1jgkA16 CYS 26 HA 0.05 0.23 0.75 -0.75 4.58 4.86 1jgkA16 CYS 26 HB2 0.03 -0.09 0.41 -0.04 2.97 3.28 1jgkA16 CYS 26 HB3 -0.03 -0.01 0.25 -0.04 2.97 3.14 1jgkA16 PHE 27 H 0.19 0.11 0.08 -0.55 8.34 8.16 1jgkA16 PHE 27 HA 0.01 0.14 0.56 -0.75 4.62 4.58 1jgkA16 PHE 27 HB2 0.01 -0.02 -0.16 -0.04 3.15 2.94 1jgkA16 PHE 27 HB3 0.02 -0.04 -0.05 -0.04 3.06 2.95 1jgkA16 PHE 27 HD2 0.01 -0.05 -0.45 -0.04 7.28 6.75 1jgkA16 PHE 27 HE2 0.03 -0.08 -0.10 -0.04 7.38 7.20 1jgkA16 PHE 27 HZ 0.03 0.07 -0.04 -0.04 7.32 7.34 1jgkA16 LYS 28 H -0.03 0.62 0.22 -0.55 8.42 8.68 1jgkA16 LYS 28 HA -0.28 0.29 1.04 -0.75 4.32 4.61 1jgkA16 LYS 28 HB2 -0.17 -0.01 0.07 -0.04 1.87 1.72 1jgkA16 LYS 28 HB3 -0.18 0.04 0.32 -0.04 1.79 1.93 1jgkA16 LYS 28 HG2 -0.20 0.08 -0.25 -0.04 1.46 1.05 1jgkA16 LYS 28 HG3 -0.18 -0.09 -0.05 -0.04 1.46 1.10 1jgkA16 LYS 28 HD2 -0.43 -0.06 0.04 -0.04 1.69 1.21 1jgkA16 LYS 28 HD3 -0.31 -0.01 -0.11 -0.04 1.68 1.20 1jgkA16 LYS 28 HE2 -0.26 -0.05 -0.05 -0.04 2.99 2.59 1jgkA16 LYS 28 HE3 -0.21 0.04 0.01 -0.04 2.99 2.79 1jgkA16 GLU 29 H -0.07 0.58 0.23 -0.55 8.60 8.79 1jgkA16 GLU 29 HA 0.08 0.11 0.72 -0.75 4.29 4.44 1jgkA16 GLU 29 HB2 0.42 -0.01 -0.05 -0.04 2.09 2.41 1jgkA16 GLU 29 HB3 0.29 -0.03 0.18 -0.04 1.99 2.38 1jgkA16 GLU 29 HG2 0.43 0.02 -0.24 -0.04 2.34 2.50 1jgkA16 GLU 29 HG3 0.24 -0.01 -0.12 -0.04 2.34 2.41 1jgkA16 SER 30 H -0.10 0.77 0.26 -0.55 8.46 8.85 1jgkA16 SER 30 HA -0.35 0.10 0.98 -0.75 4.49 4.47 1jgkA16 SER 30 HB2 -0.06 -0.02 -0.05 -0.04 3.95 3.78 1jgkA16 SER 30 HB3 -0.20 -0.07 -0.05 -0.04 3.93 3.56 1jgkA16 TRP 31 H -0.70 0.68 0.30 -0.55 7.97 7.69 1jgkA16 TRP 31 HA 0.09 0.13 0.94 -0.75 4.62 5.02 1jgkA16 TRP 31 HB2 0.05 0.12 0.16 -0.04 3.23 3.53 1jgkA16 TRP 31 HB3 0.05 -0.10 -0.04 -0.04 3.23 3.10 1jgkA16 TRP 31 HD1 0.04 0.02 -0.54 -0.04 7.22 6.70 1jgkA16 TRP 31 HE1 0.03 -0.03 -0.12 -0.04 10.20 10.04 1jgkA16 TRP 31 HE3 0.04 -0.10 -0.11 -0.04 7.59 7.39 1jgkA16 TRP 31 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.30 1jgkA16 TRP 31 HZ3 0.05 -0.06 -0.09 -0.04 7.13 6.98 1jgkA16 TRP 31 HH2 0.03 -0.03 -0.12 -0.04 7.19 7.03 1jgkA16 ARG 32 H 0.29 0.26 0.14 -0.55 8.46 8.60 1jgkA16 ARG 32 HA 0.16 0.09 0.88 -0.75 4.34 4.72 1jgkA16 ARG 32 HB2 0.17 -0.09 -0.13 -0.04 1.90 1.81 1jgkA16 ARG 32 HB3 0.14 0.13 -0.05 -0.04 1.80 1.98 1jgkA16 ARG 32 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 1jgkA16 ARG 32 HG3 0.06 -0.03 -0.06 -0.04 1.67 1.60 1jgkA16 ARG 32 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1jgkA16 ARG 32 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1jgkA16 GLU 33 H 0.13 0.25 0.11 -0.55 8.60 8.54 1jgkA16 GLU 33 HA 0.10 0.09 0.53 -0.75 4.29 4.26 1jgkA16 GLU 33 HB2 0.24 0.10 -0.41 -0.04 2.09 1.98 1jgkA16 GLU 33 HB3 0.11 -0.20 0.06 -0.04 1.99 1.92 1jgkA16 GLU 33 HG2 0.05 -0.14 0.15 -0.04 2.34 2.36 1jgkA16 GLU 33 HG3 0.09 0.20 0.28 -0.04 2.34 2.87 1jgkA16 ALA 34 H 0.06 0.14 0.19 -0.55 8.40 8.23 1jgkA16 ALA 34 HA 0.04 0.15 0.60 -0.75 4.34 4.38 1jgkA16 ALA 34 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1jgkA16 ARG 35 H 0.05 0.04 0.06 -0.55 8.46 8.05 1jgkA16 ARG 35 HA 0.04 0.07 0.39 -0.75 4.34 4.08 1jgkA16 ARG 35 HB2 0.05 -0.08 0.13 -0.04 1.90 1.95 1jgkA16 ARG 35 HB3 0.07 0.08 -0.08 -0.04 1.80 1.83 1jgkA16 ARG 35 HG2 0.03 -0.03 0.05 -0.04 1.67 1.69 1jgkA16 ARG 35 HG3 0.04 -0.00 0.03 -0.04 1.67 1.69 1jgkA16 ARG 35 HD2 0.05 0.04 0.14 -0.04 3.22 3.40 1jgkA16 ARG 35 HD3 0.03 0.01 0.10 -0.04 3.22 3.32 1jgkA16 GLY 36 H 0.08 -0.03 -0.97 -0.55 8.43 6.96 1jgkA16 GLY 36 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 1jgkA16 GLY 36 HA3 0.06 0.21 0.75 -0.51 4.01 4.52 1jgkA16 THR 37 H 0.03 0.14 0.15 -0.55 8.28 8.05 1jgkA16 THR 37 HA 0.08 0.16 0.93 -0.75 4.39 4.80 1jgkA16 THR 37 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1jgkA16 THR 37 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 1jgkA16 ARG 38 H -0.49 0.66 0.27 -0.55 8.46 8.36 1jgkA16 ARG 38 HA -0.31 0.09 0.63 -0.75 4.34 4.00 1jgkA16 ARG 38 HB2 0.30 -0.05 -0.27 -0.04 1.90 1.84 1jgkA16 ARG 38 HB3 -0.27 -0.01 -0.06 -0.04 1.80 1.42 1jgkA16 ARG 38 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1jgkA16 ARG 38 HG3 -0.03 0.22 0.22 -0.04 1.67 2.04 1jgkA16 ARG 38 HD2 0.11 0.02 -0.14 -0.04 3.22 3.17 1jgkA16 ARG 38 HD3 0.28 -0.06 -0.38 -0.04 3.22 3.03 1jgkA16 ILE 39 H -0.43 0.20 0.15 -0.55 8.25 7.62 1jgkA16 ILE 39 HA -0.83 0.35 1.26 -0.75 4.18 4.20 1jgkA16 ILE 39 HB -0.25 0.01 -0.10 -0.04 1.89 1.51 1jgkA16 ILE 39 HG12 -0.16 0.09 -0.07 -0.04 1.49 1.31 1jgkA16 ILE 39 HG13 -0.14 -0.08 -0.33 -0.04 1.21 0.62 1jgkA16 ILE 39 HG23 -0.25 -0.02 -0.21 -0.04 0.93 0.42 1jgkA16 ILE 39 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1jgkA16 GLU 40 H -0.20 0.44 0.27 -0.55 8.60 8.57 1jgkA16 GLU 40 HA -0.09 0.03 0.75 -0.75 4.29 4.23 1jgkA16 GLU 40 HB2 0.15 0.01 0.04 -0.04 2.09 2.25 1jgkA16 GLU 40 HB3 0.06 0.05 0.13 -0.04 1.99 2.19 1jgkA16 GLU 40 HG2 -0.01 0.15 0.16 -0.04 2.34 2.60 1jgkA16 GLU 40 HG3 0.07 -0.00 -0.41 -0.04 2.34 1.95 1jgkA16 ARG 41 H -0.11 0.09 0.20 -0.55 8.46 8.09 1jgkA16 ARG 41 HA -0.39 0.28 0.97 -0.75 4.34 4.44 1jgkA16 ARG 41 HB2 -0.11 -0.16 0.14 -0.04 1.90 1.73 1jgkA16 ARG 41 HB3 -0.17 0.04 0.14 -0.04 1.80 1.77 1jgkA16 ARG 41 HG2 -0.18 0.12 0.01 -0.04 1.67 1.58 1jgkA16 ARG 41 HG3 -0.12 -0.12 -0.10 -0.04 1.67 1.29 1jgkA16 ARG 41 HD2 -0.03 -0.24 0.11 -0.04 3.22 3.03 1jgkA16 ARG 41 HD3 -0.06 0.02 0.11 -0.04 3.22 3.25 1jgkA16 GLY 42 H -0.38 0.22 0.19 -0.55 8.43 7.91 1jgkA16 GLY 42 HA2 -0.09 0.03 0.29 -0.51 4.01 3.72 1jgkA16 GLY 42 HA3 -0.35 0.15 0.69 -0.51 4.01 3.99 1jgkA16 CYS 43 H 0.41 0.22 0.12 -0.55 8.50 8.71 1jgkA16 CYS 43 HA 0.20 0.18 0.91 -0.75 4.58 5.11 1jgkA16 CYS 43 HB2 0.11 -0.01 0.11 -0.04 2.97 3.13 1jgkA16 CYS 43 HB3 0.08 -0.00 -0.01 -0.04 2.97 3.00 1jgkA16 ALA 44 H 0.32 0.72 0.35 -0.55 8.40 9.25 1jgkA16 ALA 44 HA -0.04 0.19 0.75 -0.75 4.34 4.48 1jgkA16 ALA 44 HB3 -0.32 -0.03 0.01 -0.04 1.41 1.03 1jgkA16 ALA 45 H -0.10 0.03 0.21 -0.55 8.40 8.00 1jgkA16 ALA 45 HA -0.02 0.12 0.55 -0.75 4.34 4.24 1jgkA16 ALA 45 HB3 -0.32 0.03 0.04 -0.04 1.41 1.12 1jgkA16 THR 46 H -0.07 -0.12 0.18 -0.55 8.28 7.72 1jgkA16 THR 46 HA -0.02 0.25 0.78 -0.75 4.39 4.65 1jgkA16 THR 46 HB -0.07 -0.02 -0.01 -0.04 4.32 4.18 1jgkA16 THR 46 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.17 1jgkA16 CYS 47 H -0.01 -0.17 -0.02 -0.55 8.50 7.74 1jgkA16 CYS 47 HA 0.04 -0.05 0.27 -0.75 4.58 4.08 1jgkA16 CYS 47 HB2 0.05 0.16 -0.04 -0.04 2.97 3.10 1jgkA16 CYS 47 HB3 0.07 0.04 -0.01 -0.04 2.97 3.04 1jgkA16 PRO 48 HA 0.01 0.14 0.38 -0.51 4.44 4.46 1jgkA16 PRO 48 HB2 0.02 0.02 0.17 -0.04 2.28 2.46 1jgkA16 PRO 48 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1jgkA16 PRO 48 HG2 0.04 0.09 -0.08 -0.04 2.03 2.04 1jgkA16 PRO 48 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.97 1jgkA16 PRO 48 HD2 0.03 0.05 0.04 -0.04 3.68 3.76 1jgkA16 PRO 48 HD3 -0.04 -0.01 -0.01 -0.04 3.65 3.55 1jgkA16 LYS 49 H 0.03 0.06 0.14 -0.55 8.42 8.10 1jgkA16 LYS 49 HA 0.05 0.24 0.88 -0.75 4.32 4.74 1jgkA16 LYS 49 HB2 0.02 -0.05 0.09 -0.04 1.87 1.90 1jgkA16 LYS 49 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 1jgkA16 LYS 49 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1jgkA16 LYS 49 HG3 0.03 0.14 -0.02 -0.04 1.46 1.57 1jgkA16 LYS 49 HD2 0.02 -0.10 -0.07 -0.04 1.69 1.49 1jgkA16 LYS 49 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1jgkA16 LYS 49 HE2 0.03 0.29 -0.33 -0.04 2.99 2.93 1jgkA16 LYS 49 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1jgkA16 GLY 50 H 0.03 0.18 0.18 -0.55 8.43 8.27 1jgkA16 GLY 50 HA2 0.05 0.06 0.59 -0.51 4.01 4.20 1jgkA16 GLY 50 HA3 0.07 0.34 0.56 -0.51 4.01 4.47 1jgkA16 SER 51 H 0.04 -0.16 0.23 -0.55 8.46 8.02 1jgkA16 SER 51 HA -0.02 0.29 0.90 -0.75 4.49 4.91 1jgkA16 SER 51 HB2 0.01 -0.08 0.09 -0.04 3.95 3.94 1jgkA16 SER 51 HB3 0.01 0.14 0.03 -0.04 3.93 4.07 1jgkA16 VAL 52 H -0.05 0.17 0.13 -0.55 8.24 7.94 1jgkA16 VAL 52 HA -0.32 0.09 0.35 -0.75 4.13 3.50 1jgkA16 VAL 52 HB -0.07 0.00 0.16 -0.04 2.12 2.17 1jgkA16 VAL 52 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 1jgkA16 VAL 52 HG23 -0.15 0.02 0.01 -0.04 0.95 0.79 1jgkA16 TYR 53 H 0.03 -0.03 -0.49 -0.55 8.29 7.25 1jgkA16 TYR 53 HA 0.04 0.16 0.47 -0.75 4.56 4.47 1jgkA16 TYR 53 HB2 0.03 -0.06 -0.07 -0.04 3.06 2.91 1jgkA16 TYR 53 HB3 0.04 0.00 0.10 -0.04 2.98 3.08 1jgkA16 TYR 53 HD2 0.01 -0.09 -0.06 -0.04 7.15 6.97 1jgkA16 TYR 53 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.73 1jgkA16 GLY 54 H 0.11 0.10 -0.01 -0.55 8.43 8.08 1jgkA16 GLY 54 HA2 0.16 0.28 0.93 -0.51 4.01 4.87 1jgkA16 GLY 54 HA3 0.11 -0.00 0.31 -0.51 4.01 3.92 1jgkA16 LEU 55 H 0.12 -0.15 0.19 -0.55 8.37 7.98 1jgkA16 LEU 55 HA 0.23 0.24 0.88 -0.75 4.35 4.95 1jgkA16 LEU 55 HB2 0.10 -0.17 0.11 -0.04 1.64 1.64 1jgkA16 LEU 55 HB3 0.12 0.17 0.11 -0.04 1.64 1.99 1jgkA16 LEU 55 HG 0.09 -0.00 -0.02 -0.04 1.64 1.67 1jgkA16 LEU 55 HD13 0.24 0.01 -0.07 -0.04 0.93 1.07 1jgkA16 LEU 55 HD23 0.13 -0.05 -0.23 -0.04 0.89 0.70 1jgkA16 TYR 56 H 0.24 0.82 0.20 -0.55 8.29 9.00 1jgkA16 TYR 56 HA 0.04 0.15 0.89 -0.75 4.56 4.89 1jgkA16 TYR 56 HB2 0.05 -0.02 -0.05 -0.04 3.06 3.00 1jgkA16 TYR 56 HB3 0.05 0.11 0.19 -0.04 2.98 3.28 1jgkA16 TYR 56 HD2 0.01 0.00 -0.05 -0.04 7.15 7.08 1jgkA16 TYR 56 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.69 1jgkA16 VAL 57 H 0.18 0.24 0.03 -0.55 8.24 8.14 1jgkA16 VAL 57 HA -0.13 0.42 1.06 -0.75 4.13 4.73 1jgkA16 VAL 57 HB 0.09 -0.03 -0.16 -0.04 2.12 1.98 1jgkA16 VAL 57 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 1jgkA16 VAL 57 HG23 0.14 -0.01 -0.22 -0.04 0.95 0.82 1jgkA16 LEU 58 H -0.17 0.52 0.28 -0.55 8.37 8.46 1jgkA16 LEU 58 HA 0.02 0.19 0.91 -0.75 4.35 4.72 1jgkA16 LEU 58 HB2 -0.42 0.01 -0.17 -0.04 1.64 1.03 1jgkA16 LEU 58 HB3 -0.16 -0.05 0.15 -0.04 1.64 1.53 1jgkA16 LEU 58 HG 0.04 -0.04 -0.05 -0.04 1.64 1.55 1jgkA16 LEU 58 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 1jgkA16 LEU 58 HD23 0.19 0.03 0.01 -0.04 0.89 1.08 1jgkA16 CYS 59 H 0.06 0.21 0.08 -0.55 8.50 8.30 1jgkA16 CYS 59 HA 0.11 0.27 0.69 -0.75 4.58 4.90 1jgkA16 CYS 59 HB2 0.14 0.04 -0.02 -0.04 2.97 3.09 1jgkA16 CYS 59 HB3 0.24 0.04 -0.21 -0.04 2.97 3.01 1jgkA16 CYS 60 H 0.07 0.59 0.19 -0.55 8.50 8.79 1jgkA16 CYS 60 HA -0.04 0.19 0.82 -0.75 4.58 4.79 1jgkA16 CYS 60 HB2 -0.02 0.07 -0.17 -0.04 2.97 2.81 1jgkA16 CYS 60 HB3 -0.01 0.20 -0.39 -0.04 2.97 2.74 1jgkA16 THR 61 H -0.08 0.17 -0.05 -0.55 8.28 7.77 1jgkA16 THR 61 HA 0.02 -0.04 0.60 -0.75 4.39 4.22 1jgkA16 THR 61 HB -0.27 0.01 -0.35 -0.04 4.32 3.67 1jgkA16 THR 61 HG23 -0.45 0.01 -0.04 -0.04 1.22 0.70 1jgkA16 THR 62 H -0.02 -0.03 -0.10 -0.55 8.28 7.59 1jgkA16 THR 62 HA -0.02 0.29 0.82 -0.75 4.39 4.73 1jgkA16 THR 62 HB -0.03 -0.16 0.15 -0.04 4.32 4.24 1jgkA16 THR 62 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1jgkA16 ASP 63 H -0.01 0.14 0.18 -0.55 8.40 8.16 1jgkA16 ASP 63 HA 0.00 0.26 0.91 -0.75 4.63 5.05 1jgkA16 ASP 63 HB2 -0.00 0.10 -0.12 -0.04 2.71 2.64 1jgkA16 ASP 63 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.73 1jgkA16 ASP 64 H 0.00 0.27 0.12 -0.55 8.40 8.24 1jgkA16 ASP 64 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1jgkA16 ASP 64 HB2 0.00 0.06 -0.61 -0.04 2.71 2.13 1jgkA16 ASP 64 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1jgkA16 CYS 65 H -0.01 0.58 0.46 -0.55 8.50 8.98 1jgkA16 CYS 65 HA -0.02 0.07 0.42 -0.75 4.58 4.30 1jgkA16 CYS 65 HB2 -0.03 0.03 0.08 -0.04 2.97 3.01 1jgkA16 CYS 65 HB3 -0.03 0.01 0.15 -0.04 2.97 3.06 1jgkA16 ASN 66 H -0.00 -0.01 -1.08 -0.55 8.53 6.89 1jgkA16 ASN 66 HA 0.02 0.06 -0.30 -0.75 4.76 3.79 1jgkA16 ASN 66 HB2 0.02 0.17 -0.25 -0.04 2.88 2.77 1jgkA16 ASN 66 HB3 0.00 -0.29 -0.60 -0.04 2.79 1.86 1jgkA16 ASN 66 HD21 0.00 -0.44 -0.17 -0.04 7.03 6.38 1jgkA16 ASN 66 HD22 0.01 0.02 0.19 -0.04 7.74 7.91