============================================================================= 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 2.429 -6.620 -9.934 -99.200 -91.000 TYR 25 0.840 0.280 12.270 4.058 -99.200 -91.000 PHE 27 1.000 -4.756 3.311 1.533 -99.200 -91.000 TRP 31 1.040 -10.054 -5.983 0.486 -99.200 -91.000 TRP6 31 1.020 -10.604 -4.239 -1.063 -99.200 -91.000 TYR 53 0.840 -15.437 -9.898 2.996 -99.200 -91.000 TYR 56 0.840 -2.547 -4.118 9.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA13 MET 1 HA 0.00 -0.24 0.27 -0.75 4.52 3.80 1jgkA13 MET 1 HB2 0.01 0.04 0.11 -0.04 2.15 2.26 1jgkA13 MET 1 HB3 0.01 0.00 0.07 -0.04 2.03 2.07 1jgkA13 MET 1 HG2 0.01 -0.17 0.09 -0.04 2.63 2.52 1jgkA13 MET 1 HG3 0.00 0.02 0.10 -0.04 2.56 2.64 1jgkA13 MET 1 HE3 0.01 -0.02 0.07 -0.04 2.10 2.12 1jgkA13 LYS 2 H 0.01 -0.06 0.14 -0.55 8.42 7.95 1jgkA13 LYS 2 HA 0.01 0.10 0.71 -0.75 4.32 4.39 1jgkA13 LYS 2 HB2 0.00 -0.12 -0.18 -0.04 1.87 1.53 1jgkA13 LYS 2 HB3 0.00 -0.12 0.15 -0.04 1.79 1.79 1jgkA13 LYS 2 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.31 1jgkA13 LYS 2 HG3 0.01 0.17 0.30 -0.04 1.46 1.89 1jgkA13 LYS 2 HD2 0.01 0.11 -0.13 -0.04 1.69 1.64 1jgkA13 LYS 2 HD3 0.00 -0.10 -0.21 -0.04 1.68 1.33 1jgkA13 LYS 2 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 1jgkA13 LYS 2 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1jgkA13 CYS 3 H 0.01 0.35 0.25 -0.55 8.50 8.55 1jgkA13 CYS 3 HA 0.00 0.26 0.78 -0.75 4.58 4.87 1jgkA13 CYS 3 HB2 0.01 0.15 -0.45 -0.04 2.97 2.64 1jgkA13 CYS 3 HB3 0.00 -0.14 -0.13 -0.04 2.97 2.66 1jgkA13 LYS 4 H -0.01 0.15 0.06 -0.55 8.42 8.07 1jgkA13 LYS 4 HA -0.00 0.03 0.36 -0.75 4.32 3.95 1jgkA13 LYS 4 HB2 -0.01 0.02 -0.13 -0.04 1.87 1.71 1jgkA13 LYS 4 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.72 1jgkA13 LYS 4 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1jgkA13 LYS 4 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1jgkA13 LYS 4 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 1jgkA13 LYS 4 HD3 -0.02 0.01 -0.13 -0.04 1.68 1.50 1jgkA13 LYS 4 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1jgkA13 LYS 4 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1jgkA13 ILE 5 H -0.01 0.35 -0.05 -0.55 8.25 7.99 1jgkA13 ILE 5 HA -0.05 0.13 0.84 -0.75 4.18 4.35 1jgkA13 ILE 5 HB -0.01 0.37 0.18 -0.04 1.89 2.39 1jgkA13 ILE 5 HG12 -0.03 -0.09 -0.10 -0.04 1.49 1.23 1jgkA13 ILE 5 HG13 -0.03 0.21 -0.39 -0.04 1.21 0.96 1jgkA13 ILE 5 HG23 -0.04 -0.06 -0.13 -0.04 0.93 0.66 1jgkA13 ILE 5 HD13 -0.00 0.04 -0.20 -0.04 0.88 0.68 1jgkA13 CYS 6 H -0.10 0.27 0.04 -0.55 8.50 8.16 1jgkA13 CYS 6 HA -0.06 -0.06 0.60 -0.75 4.58 4.31 1jgkA13 CYS 6 HB2 -0.01 -0.13 0.13 -0.04 2.97 2.92 1jgkA13 CYS 6 HB3 -0.01 0.06 -0.17 -0.04 2.97 2.80 1jgkA13 ASN 7 H -0.53 0.04 0.08 -0.55 8.53 7.58 1jgkA13 ASN 7 HA -0.23 0.34 0.90 -0.75 4.76 5.01 1jgkA13 ASN 7 HB2 -0.50 -0.04 -0.15 -0.04 2.88 2.15 1jgkA13 ASN 7 HB3 -1.12 -0.03 0.20 -0.04 2.79 1.80 1jgkA13 ASN 7 HD21 -0.12 1.21 0.17 -0.04 7.03 8.25 1jgkA13 ASN 7 HD22 -0.21 -0.15 0.06 -0.04 7.74 7.40 1jgkA13 PHE 8 H -0.41 0.17 0.20 -0.55 8.34 7.75 1jgkA13 PHE 8 HA 0.01 0.06 0.39 -0.75 4.62 4.33 1jgkA13 PHE 8 HB2 0.00 0.18 0.29 -0.04 3.15 3.58 1jgkA13 PHE 8 HB3 0.00 0.05 0.15 -0.04 3.06 3.22 1jgkA13 PHE 8 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 1jgkA13 PHE 8 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 1jgkA13 PHE 8 HZ -0.00 0.06 -0.03 -0.04 7.32 7.31 1jgkA13 ASP 9 H 0.04 0.06 0.11 -0.55 8.40 8.07 1jgkA13 ASP 9 HA 0.04 0.08 0.39 -0.75 4.63 4.38 1jgkA13 ASP 9 HB2 0.08 -0.11 -0.61 -0.04 2.71 2.04 1jgkA13 ASP 9 HB3 0.06 0.07 0.16 -0.04 2.70 2.95 1jgkA13 THR 10 H 0.02 0.02 -1.17 -0.55 8.28 6.60 1jgkA13 THR 10 HA 0.01 0.05 0.23 -0.75 4.39 3.93 1jgkA13 THR 10 HB 0.03 0.32 0.03 -0.04 4.32 4.67 1jgkA13 THR 10 HG23 0.08 0.03 -0.19 -0.04 1.22 1.10 1jgkA13 CYS 11 H 0.03 0.19 -0.06 -0.55 8.50 8.11 1jgkA13 CYS 11 HA -0.00 0.02 0.58 -0.75 4.58 4.43 1jgkA13 CYS 11 HB2 -0.00 0.01 -0.03 -0.04 2.97 2.91 1jgkA13 CYS 11 HB3 -0.00 -0.01 0.12 -0.04 2.97 3.03 1jgkA13 ARG 12 H 0.13 0.30 -0.02 -0.55 8.46 8.31 1jgkA13 ARG 12 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1jgkA13 ARG 12 HB2 0.13 0.01 0.10 -0.04 1.90 2.11 1jgkA13 ARG 12 HB3 0.06 0.04 0.02 -0.04 1.80 1.88 1jgkA13 ARG 12 HG2 0.03 0.03 0.05 -0.04 1.67 1.75 1jgkA13 ARG 12 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.60 1jgkA13 ARG 12 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 1jgkA13 ARG 12 HD3 0.03 -0.01 0.01 -0.04 3.22 3.22 1jgkA13 ALA 13 H 0.13 -0.11 -0.30 -0.55 8.40 7.57 1jgkA13 ALA 13 HA 0.08 0.16 0.58 -0.75 4.34 4.41 1jgkA13 ALA 13 HB3 0.17 -0.04 0.13 -0.04 1.41 1.63 1jgkA13 GLY 14 H 0.03 0.00 0.17 -0.55 8.43 8.09 1jgkA13 GLY 14 HA2 0.01 -0.04 0.22 -0.51 4.01 3.68 1jgkA13 GLY 14 HA3 0.02 0.11 0.39 -0.51 4.01 4.01 1jgkA13 GLU 15 H 0.02 0.37 0.09 -0.55 8.60 8.54 1jgkA13 GLU 15 HA 0.02 0.16 0.84 -0.75 4.29 4.55 1jgkA13 GLU 15 HB2 0.04 -0.01 -0.06 -0.04 2.09 2.01 1jgkA13 GLU 15 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 1jgkA13 GLU 15 HG2 0.02 0.18 -0.02 -0.04 2.34 2.47 1jgkA13 GLU 15 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1jgkA13 LEU 16 H 0.01 0.14 0.16 -0.55 8.37 8.14 1jgkA13 LEU 16 HA 0.00 0.25 0.85 -0.75 4.35 4.70 1jgkA13 LEU 16 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 1jgkA13 LEU 16 HB3 0.00 -0.06 -0.10 -0.04 1.64 1.45 1jgkA13 LEU 16 HG 0.00 -0.11 -0.26 -0.04 1.64 1.23 1jgkA13 LEU 16 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 1jgkA13 LEU 16 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 1jgkA13 LYS 17 H 0.00 0.35 0.30 -0.55 8.42 8.52 1jgkA13 LYS 17 HA 0.01 0.11 0.55 -0.75 4.32 4.23 1jgkA13 LYS 17 HB2 0.01 0.04 -0.38 -0.04 1.87 1.50 1jgkA13 LYS 17 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1jgkA13 LYS 17 HG2 0.01 -0.02 0.18 -0.04 1.46 1.59 1jgkA13 LYS 17 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 1jgkA13 LYS 17 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1jgkA13 LYS 17 HD3 0.01 0.02 0.05 -0.04 1.68 1.73 1jgkA13 LYS 17 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 1jgkA13 LYS 17 HE3 0.01 0.01 0.04 -0.04 2.99 3.02 1jgkA13 VAL 18 H 0.01 0.23 0.17 -0.55 8.24 8.10 1jgkA13 VAL 18 HA 0.01 0.15 0.88 -0.75 4.13 4.42 1jgkA13 VAL 18 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1jgkA13 VAL 18 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1jgkA13 VAL 18 HG23 0.01 0.08 -0.28 -0.04 0.95 0.72 1jgkA13 CYS 19 H 0.03 0.19 -0.01 -0.55 8.50 8.16 1jgkA13 CYS 19 HA 0.02 0.06 0.50 -0.75 4.58 4.41 1jgkA13 CYS 19 HB2 0.02 0.02 -0.39 -0.04 2.97 2.58 1jgkA13 CYS 19 HB3 0.03 0.02 0.10 -0.04 2.97 3.08 1jgkA13 ALA 20 H 0.03 0.13 0.00 -0.55 8.40 8.01 1jgkA13 ALA 20 HA 0.08 0.17 0.73 -0.75 4.34 4.56 1jgkA13 ALA 20 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 1jgkA13 SER 21 H 0.03 0.10 0.02 -0.55 8.46 8.05 1jgkA13 SER 21 HA 0.02 0.22 0.71 -0.75 4.49 4.68 1jgkA13 SER 21 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 1jgkA13 SER 21 HB3 0.01 0.07 0.08 -0.04 3.93 4.06 1jgkA13 GLY 22 H 0.02 -0.12 -0.11 -0.55 8.43 7.67 1jgkA13 GLY 22 HA2 0.02 0.28 0.90 -0.51 4.01 4.70 1jgkA13 GLY 22 HA3 0.01 -0.01 0.27 -0.51 4.01 3.76 1jgkA13 GLU 23 H -0.02 0.08 -0.04 -0.55 8.60 8.07 1jgkA13 GLU 23 HA 0.05 0.19 0.55 -0.75 4.29 4.32 1jgkA13 GLU 23 HB2 -0.01 0.03 -0.37 -0.04 2.09 1.70 1jgkA13 GLU 23 HB3 -0.08 -0.02 0.11 -0.04 1.99 1.96 1jgkA13 GLU 23 HG2 -0.12 -0.00 0.02 -0.04 2.34 2.19 1jgkA13 GLU 23 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 1jgkA13 LYS 24 H 0.01 0.13 -0.03 -0.55 8.42 7.97 1jgkA13 LYS 24 HA -0.31 0.14 0.77 -0.75 4.32 4.16 1jgkA13 LYS 24 HB2 -0.02 -0.22 -0.03 -0.04 1.87 1.56 1jgkA13 LYS 24 HB3 -0.02 0.11 -0.02 -0.04 1.79 1.82 1jgkA13 LYS 24 HG2 -0.09 0.02 -0.46 -0.04 1.46 0.89 1jgkA13 LYS 24 HG3 -0.03 -0.03 -0.13 -0.04 1.46 1.23 1jgkA13 LYS 24 HD2 -0.05 -0.01 -0.47 -0.04 1.69 1.12 1jgkA13 LYS 24 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.46 1jgkA13 LYS 24 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1jgkA13 LYS 24 HE3 -0.02 0.18 -0.01 -0.04 2.99 3.10 1jgkA13 TYR 25 H -0.35 0.42 0.23 -0.55 8.29 8.04 1jgkA13 TYR 25 HA 0.01 0.10 0.92 -0.75 4.56 4.84 1jgkA13 TYR 25 HB2 0.02 -0.03 0.06 -0.04 3.06 3.06 1jgkA13 TYR 25 HB3 0.01 0.16 -0.07 -0.04 2.98 3.04 1jgkA13 TYR 25 HD2 -0.01 0.07 -0.37 -0.04 7.15 6.80 1jgkA13 TYR 25 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 1jgkA13 CYS 26 H 0.14 0.54 0.39 -0.55 8.50 9.02 1jgkA13 CYS 26 HA 0.08 0.15 0.58 -0.75 4.58 4.64 1jgkA13 CYS 26 HB2 0.05 0.32 0.33 -0.04 2.97 3.64 1jgkA13 CYS 26 HB3 0.03 -0.11 0.24 -0.04 2.97 3.09 1jgkA13 PHE 27 H 0.19 0.15 0.24 -0.55 8.34 8.36 1jgkA13 PHE 27 HA 0.01 0.09 0.58 -0.75 4.62 4.55 1jgkA13 PHE 27 HB2 0.01 -0.03 -0.11 -0.04 3.15 2.98 1jgkA13 PHE 27 HB3 -0.01 -0.06 0.03 -0.04 3.06 2.98 1jgkA13 PHE 27 HD2 -0.03 -0.01 -0.15 -0.04 7.28 7.04 1jgkA13 PHE 27 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 1jgkA13 PHE 27 HZ -0.13 0.03 -0.16 -0.04 7.32 7.02 1jgkA13 LYS 28 H 0.22 0.64 0.29 -0.55 8.42 9.01 1jgkA13 LYS 28 HA -0.40 0.29 1.08 -0.75 4.32 4.54 1jgkA13 LYS 28 HB2 -0.06 0.16 0.21 -0.04 1.87 2.13 1jgkA13 LYS 28 HB3 -0.14 -0.07 -0.03 -0.04 1.79 1.51 1jgkA13 LYS 28 HG2 -0.14 -0.07 -0.07 -0.04 1.46 1.14 1jgkA13 LYS 28 HG3 -0.07 0.02 -0.41 -0.04 1.46 0.96 1jgkA13 LYS 28 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.47 1jgkA13 LYS 28 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.47 1jgkA13 LYS 28 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1jgkA13 LYS 28 HE3 -0.03 0.11 -0.02 -0.04 2.99 3.02 1jgkA13 GLU 29 H -0.42 0.73 0.35 -0.55 8.60 8.71 1jgkA13 GLU 29 HA -0.08 0.49 1.10 -0.75 4.29 5.05 1jgkA13 GLU 29 HB2 -0.45 -0.03 -0.15 -0.04 2.09 1.42 1jgkA13 GLU 29 HB3 -0.37 -0.04 0.16 -0.04 1.99 1.69 1jgkA13 GLU 29 HG2 -0.49 -0.04 -0.38 -0.04 2.34 1.38 1jgkA13 GLU 29 HG3 -0.21 0.06 -0.27 -0.04 2.34 1.88 1jgkA13 SER 30 H -0.01 0.71 0.28 -0.55 8.46 8.89 1jgkA13 SER 30 HA 0.02 0.02 0.88 -0.75 4.49 4.66 1jgkA13 SER 30 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 1jgkA13 SER 30 HB3 0.13 -0.08 0.21 -0.04 3.93 4.16 1jgkA13 TRP 31 H 0.23 0.69 0.48 -0.55 7.97 8.82 1jgkA13 TRP 31 HA 0.05 0.16 0.81 -0.75 4.62 4.88 1jgkA13 TRP 31 HB2 -0.00 0.06 0.13 -0.04 3.23 3.38 1jgkA13 TRP 31 HB3 0.01 -0.08 -0.02 -0.04 3.23 3.09 1jgkA13 TRP 31 HD1 0.05 -0.00 -0.08 -0.04 7.22 7.15 1jgkA13 TRP 31 HE1 -0.07 -0.07 -0.10 -0.04 10.20 9.93 1jgkA13 TRP 31 HE3 -0.02 0.02 -0.08 -0.04 7.59 7.47 1jgkA13 TRP 31 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.27 1jgkA13 TRP 31 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.01 1jgkA13 TRP 31 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.08 1jgkA13 ARG 32 H 0.49 0.23 0.08 -0.55 8.46 8.70 1jgkA13 ARG 32 HA 0.16 0.06 1.05 -0.75 4.34 4.84 1jgkA13 ARG 32 HB2 0.16 -0.03 0.13 -0.04 1.90 2.12 1jgkA13 ARG 32 HB3 0.19 0.37 0.40 -0.04 1.80 2.73 1jgkA13 ARG 32 HG2 0.09 0.05 -0.03 -0.04 1.67 1.75 1jgkA13 ARG 32 HG3 0.09 -0.04 0.11 -0.04 1.67 1.79 1jgkA13 ARG 32 HD2 0.07 0.08 0.11 -0.04 3.22 3.44 1jgkA13 ARG 32 HD3 0.06 -0.05 0.03 -0.04 3.22 3.22 1jgkA13 GLU 33 H 0.09 0.29 0.26 -0.55 8.60 8.69 1jgkA13 GLU 33 HA 0.10 0.16 0.82 -0.75 4.29 4.62 1jgkA13 GLU 33 HB2 -0.01 0.01 -0.11 -0.04 2.09 1.95 1jgkA13 GLU 33 HB3 0.01 -0.15 -0.11 -0.04 1.99 1.70 1jgkA13 GLU 33 HG2 -0.00 -0.13 0.14 -0.04 2.34 2.31 1jgkA13 GLU 33 HG3 -0.13 0.06 -0.04 -0.04 2.34 2.18 1jgkA13 ALA 34 H 0.05 0.11 0.17 -0.55 8.40 8.18 1jgkA13 ALA 34 HA 0.02 0.19 0.56 -0.75 4.34 4.36 1jgkA13 ALA 34 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1jgkA13 ARG 35 H 0.01 -0.00 -0.07 -0.55 8.46 7.85 1jgkA13 ARG 35 HA 0.01 0.15 0.53 -0.75 4.34 4.27 1jgkA13 ARG 35 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 1jgkA13 ARG 35 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1jgkA13 ARG 35 HG2 0.01 0.05 0.18 -0.04 1.67 1.86 1jgkA13 ARG 35 HG3 0.00 0.00 0.06 -0.04 1.67 1.69 1jgkA13 ARG 35 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1jgkA13 ARG 35 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1jgkA13 GLY 36 H 0.03 0.17 -0.74 -0.55 8.43 7.34 1jgkA13 GLY 36 HA2 0.03 0.07 0.21 -0.51 4.01 3.81 1jgkA13 GLY 36 HA3 0.03 0.09 0.65 -0.51 4.01 4.26 1jgkA13 THR 37 H 0.04 0.26 0.20 -0.55 8.28 8.23 1jgkA13 THR 37 HA 0.08 -0.02 0.79 -0.75 4.39 4.49 1jgkA13 THR 37 HB 0.05 -0.04 -0.02 -0.04 4.32 4.27 1jgkA13 THR 37 HG23 0.10 0.02 0.03 -0.04 1.22 1.32 1jgkA13 ARG 38 H 0.13 0.74 0.35 -0.55 8.46 9.13 1jgkA13 ARG 38 HA 0.04 0.01 0.70 -0.75 4.34 4.35 1jgkA13 ARG 38 HB2 0.06 -0.06 -0.22 -0.04 1.90 1.63 1jgkA13 ARG 38 HB3 0.08 0.05 -0.01 -0.04 1.80 1.88 1jgkA13 ARG 38 HG2 0.04 -0.04 0.07 -0.04 1.67 1.71 1jgkA13 ARG 38 HG3 0.04 -0.12 0.30 -0.04 1.67 1.86 1jgkA13 ARG 38 HD2 0.04 0.09 0.11 -0.04 3.22 3.42 1jgkA13 ARG 38 HD3 0.03 -0.14 -0.39 -0.04 3.22 2.69 1jgkA13 ILE 39 H 0.00 0.06 0.24 -0.55 8.25 8.00 1jgkA13 ILE 39 HA 0.03 0.25 1.21 -0.75 4.18 4.91 1jgkA13 ILE 39 HB -0.06 -0.02 0.05 -0.04 1.89 1.82 1jgkA13 ILE 39 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.39 1jgkA13 ILE 39 HG13 0.03 -0.05 -0.41 -0.04 1.21 0.75 1jgkA13 ILE 39 HG23 -0.10 0.04 -0.27 -0.04 0.93 0.57 1jgkA13 ILE 39 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 1jgkA13 GLU 40 H -0.12 0.50 0.31 -0.55 8.60 8.73 1jgkA13 GLU 40 HA -0.10 0.06 0.89 -0.75 4.29 4.39 1jgkA13 GLU 40 HB2 0.03 0.02 -0.10 -0.04 2.09 2.00 1jgkA13 GLU 40 HB3 -0.11 0.02 0.15 -0.04 1.99 2.01 1jgkA13 GLU 40 HG2 -0.17 -0.01 -0.15 -0.04 2.34 1.97 1jgkA13 GLU 40 HG3 -0.09 0.04 0.07 -0.04 2.34 2.32 1jgkA13 ARG 41 H -0.14 0.08 0.14 -0.55 8.46 7.99 1jgkA13 ARG 41 HA -0.26 0.43 1.05 -0.75 4.34 4.81 1jgkA13 ARG 41 HB2 -0.09 -0.03 0.16 -0.04 1.90 1.90 1jgkA13 ARG 41 HB3 -0.13 0.02 -0.03 -0.04 1.80 1.62 1jgkA13 ARG 41 HG2 -0.11 -0.04 -0.02 -0.04 1.67 1.46 1jgkA13 ARG 41 HG3 -0.14 -0.10 0.00 -0.04 1.67 1.39 1jgkA13 ARG 41 HD2 -0.09 -0.05 -0.18 -0.04 3.22 2.86 1jgkA13 ARG 41 HD3 -0.07 0.09 -0.30 -0.04 3.22 2.90 1jgkA13 GLY 42 H -0.07 0.25 0.14 -0.55 8.43 8.21 1jgkA13 GLY 42 HA2 -0.02 0.01 0.28 -0.51 4.01 3.76 1jgkA13 GLY 42 HA3 -0.03 0.12 0.82 -0.51 4.01 4.41 1jgkA13 CYS 43 H 0.02 0.19 0.10 -0.55 8.50 8.27 1jgkA13 CYS 43 HA 0.05 0.23 0.83 -0.75 4.58 4.94 1jgkA13 CYS 43 HB2 0.01 -0.05 0.15 -0.04 2.97 3.04 1jgkA13 CYS 43 HB3 0.02 0.06 0.04 -0.04 2.97 3.04 1jgkA13 ALA 44 H 0.09 0.72 0.36 -0.55 8.40 9.02 1jgkA13 ALA 44 HA -0.02 0.16 0.68 -0.75 4.34 4.40 1jgkA13 ALA 44 HB3 0.15 -0.04 0.01 -0.04 1.41 1.50 1jgkA13 ALA 45 H -0.11 0.08 0.22 -0.55 8.40 8.04 1jgkA13 ALA 45 HA -0.15 0.16 0.65 -0.75 4.34 4.25 1jgkA13 ALA 45 HB3 -0.48 0.02 0.02 -0.04 1.41 0.93 1jgkA13 THR 46 H -0.19 -0.08 0.16 -0.55 8.28 7.62 1jgkA13 THR 46 HA -0.12 0.22 0.71 -0.75 4.39 4.44 1jgkA13 THR 46 HB -0.19 -0.00 0.00 -0.04 4.32 4.09 1jgkA13 THR 46 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.09 1jgkA13 CYS 47 H -0.60 -0.14 -0.06 -0.55 8.50 7.16 1jgkA13 CYS 47 HA -1.19 -0.04 0.25 -0.75 4.58 2.85 1jgkA13 CYS 47 HB2 -0.17 0.15 -0.10 -0.04 2.97 2.82 1jgkA13 CYS 47 HB3 -0.21 0.01 -0.05 -0.04 2.97 2.68 1jgkA13 PRO 48 HA -0.11 0.13 0.37 -0.51 4.44 4.32 1jgkA13 PRO 48 HB2 -0.07 0.07 0.13 -0.04 2.28 2.37 1jgkA13 PRO 48 HB3 -0.08 -0.01 0.05 -0.04 2.02 1.94 1jgkA13 PRO 48 HG2 -0.01 0.09 -0.11 -0.04 2.03 1.96 1jgkA13 PRO 48 HG3 -0.03 0.00 -0.03 -0.04 2.03 1.93 1jgkA13 PRO 48 HD2 -0.85 0.06 0.03 -0.04 3.68 2.88 1jgkA13 PRO 48 HD3 -0.49 -0.01 -0.06 -0.04 3.65 3.04 1jgkA13 LYS 49 H -0.05 0.06 0.15 -0.55 8.42 8.02 1jgkA13 LYS 49 HA -0.03 0.22 0.86 -0.75 4.32 4.62 1jgkA13 LYS 49 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.89 1jgkA13 LYS 49 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 1jgkA13 LYS 49 HG2 -0.02 -0.00 0.02 -0.04 1.46 1.42 1jgkA13 LYS 49 HG3 -0.04 0.12 -0.33 -0.04 1.46 1.17 1jgkA13 LYS 49 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 1jgkA13 LYS 49 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1jgkA13 LYS 49 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1jgkA13 LYS 49 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 1jgkA13 GLY 50 H -0.03 0.09 0.17 -0.55 8.43 8.12 1jgkA13 GLY 50 HA2 -0.05 0.18 0.93 -0.51 4.01 4.56 1jgkA13 GLY 50 HA3 -0.04 0.12 0.54 -0.51 4.01 4.12 1jgkA13 SER 51 H 0.07 -0.04 0.26 -0.55 8.46 8.20 1jgkA13 SER 51 HA 0.05 0.21 0.57 -0.75 4.49 4.56 1jgkA13 SER 51 HB2 0.11 0.13 -0.43 -0.04 3.95 3.72 1jgkA13 SER 51 HB3 0.22 -0.14 0.04 -0.04 3.93 4.02 1jgkA13 VAL 52 H 0.08 0.20 0.16 -0.55 8.24 8.14 1jgkA13 VAL 52 HA 0.01 0.11 0.38 -0.75 4.13 3.88 1jgkA13 VAL 52 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1jgkA13 VAL 52 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.84 1jgkA13 VAL 52 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1jgkA13 TYR 53 H 0.28 -0.04 -0.30 -0.55 8.29 7.68 1jgkA13 TYR 53 HA 0.08 0.08 0.38 -0.75 4.56 4.34 1jgkA13 TYR 53 HB2 0.18 -0.15 0.03 -0.04 3.06 3.09 1jgkA13 TYR 53 HB3 0.26 0.08 -0.07 -0.04 2.98 3.21 1jgkA13 TYR 53 HD2 0.07 0.05 0.05 -0.04 7.15 7.28 1jgkA13 TYR 53 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 1jgkA13 GLY 54 H 0.20 -0.02 -0.28 -0.55 8.43 7.78 1jgkA13 GLY 54 HA2 0.06 0.04 0.29 -0.51 4.01 3.89 1jgkA13 GLY 54 HA3 0.13 0.24 0.97 -0.51 4.01 4.84 1jgkA13 LEU 55 H 0.04 -0.04 0.19 -0.55 8.37 8.01 1jgkA13 LEU 55 HA -0.16 0.38 0.89 -0.75 4.35 4.71 1jgkA13 LEU 55 HB2 -0.04 -0.35 0.28 -0.04 1.64 1.49 1jgkA13 LEU 55 HB3 -0.18 0.14 0.08 -0.04 1.64 1.64 1jgkA13 LEU 55 HG -0.70 -0.01 -0.13 -0.04 1.64 0.76 1jgkA13 LEU 55 HD13 -0.16 0.01 -0.02 -0.04 0.93 0.72 1jgkA13 LEU 55 HD23 -1.21 0.02 -0.22 -0.04 0.89 -0.56 1jgkA13 TYR 56 H 0.09 0.68 0.18 -0.55 8.29 8.70 1jgkA13 TYR 56 HA -0.02 0.07 0.61 -0.75 4.56 4.47 1jgkA13 TYR 56 HB2 -0.00 0.06 0.09 -0.04 3.06 3.17 1jgkA13 TYR 56 HB3 -0.02 -0.11 0.17 -0.04 2.98 2.99 1jgkA13 TYR 56 HD2 0.01 0.04 -0.05 -0.04 7.15 7.10 1jgkA13 TYR 56 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 1jgkA13 VAL 57 H 0.26 0.18 0.19 -0.55 8.24 8.32 1jgkA13 VAL 57 HA 0.29 0.24 0.96 -0.75 4.13 4.87 1jgkA13 VAL 57 HB 0.07 0.02 0.12 -0.04 2.12 2.29 1jgkA13 VAL 57 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 1jgkA13 VAL 57 HG23 0.08 -0.02 -0.45 -0.04 0.95 0.53 1jgkA13 LEU 58 H 0.29 0.56 0.27 -0.55 8.37 8.94 1jgkA13 LEU 58 HA 0.09 0.10 0.73 -0.75 4.35 4.51 1jgkA13 LEU 58 HB2 -0.05 0.02 -0.35 -0.04 1.64 1.22 1jgkA13 LEU 58 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.58 1jgkA13 LEU 58 HG 0.00 0.06 -0.20 -0.04 1.64 1.47 1jgkA13 LEU 58 HD13 0.04 -0.00 0.08 -0.04 0.93 1.00 1jgkA13 LEU 58 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.66 1jgkA13 CYS 59 H 0.07 0.19 0.14 -0.55 8.50 8.35 1jgkA13 CYS 59 HA 0.18 0.43 0.97 -0.75 4.58 5.40 1jgkA13 CYS 59 HB2 0.10 0.02 -0.02 -0.04 2.97 3.03 1jgkA13 CYS 59 HB3 0.20 0.04 -0.25 -0.04 2.97 2.92 1jgkA13 CYS 60 H 0.09 0.51 0.25 -0.55 8.50 8.80 1jgkA13 CYS 60 HA -0.02 0.15 0.92 -0.75 4.58 4.87 1jgkA13 CYS 60 HB2 0.01 0.03 0.11 -0.04 2.97 3.07 1jgkA13 CYS 60 HB3 0.00 0.05 0.22 -0.04 2.97 3.19 1jgkA13 THR 61 H -0.05 0.25 0.12 -0.55 8.28 8.05 1jgkA13 THR 61 HA -0.00 -0.01 0.49 -0.75 4.39 4.12 1jgkA13 THR 61 HB -0.16 -0.00 -0.08 -0.04 4.32 4.03 1jgkA13 THR 61 HG23 -0.38 0.01 -0.11 -0.04 1.22 0.70 1jgkA13 THR 62 H -0.00 0.07 0.02 -0.55 8.28 7.82 1jgkA13 THR 62 HA -0.01 -0.01 0.38 -0.75 4.39 4.00 1jgkA13 THR 62 HB -0.04 0.30 0.07 -0.04 4.32 4.62 1jgkA13 THR 62 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.16 1jgkA13 ASP 63 H -0.00 0.12 0.12 -0.55 8.40 8.09 1jgkA13 ASP 63 HA -0.00 0.02 0.42 -0.75 4.63 4.31 1jgkA13 ASP 63 HB2 -0.01 0.11 -0.13 -0.04 2.71 2.64 1jgkA13 ASP 63 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 1jgkA13 ASP 64 H -0.00 -0.00 0.06 -0.55 8.40 7.91 1jgkA13 ASP 64 HA -0.00 -0.05 0.24 -0.75 4.63 4.07 1jgkA13 ASP 64 HB2 -0.01 -0.06 -0.17 -0.04 2.71 2.43 1jgkA13 ASP 64 HB3 -0.01 0.18 0.22 -0.04 2.70 3.05 1jgkA13 CYS 65 H -0.01 0.62 0.50 -0.55 8.50 9.06 1jgkA13 CYS 65 HA -0.01 -0.04 0.31 -0.75 4.58 4.09 1jgkA13 CYS 65 HB2 -0.02 0.47 0.22 -0.04 2.97 3.60 1jgkA13 CYS 65 HB3 -0.02 -0.35 0.05 -0.04 2.97 2.61 1jgkA13 ASN 66 H 0.00 0.09 -1.69 -0.55 8.53 6.39 1jgkA13 ASN 66 HA 0.02 -0.32 0.09 -0.75 4.76 3.80 1jgkA13 ASN 66 HB2 0.01 -0.11 -0.34 -0.04 2.88 2.40 1jgkA13 ASN 66 HB3 0.02 0.04 -0.31 -0.04 2.79 2.50 1jgkA13 ASN 66 HD21 0.02 0.04 -0.60 -0.04 7.03 6.44 1jgkA13 ASN 66 HD22 0.02 0.11 -0.09 -0.04 7.74 7.74