============================================================================= 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 4.129 -6.777 2.243 -99.200 -91.000 TYR 25 0.840 -1.963 10.391 3.304 -99.200 -91.000 PHE 27 1.000 -4.637 2.651 -1.286 -99.200 -91.000 TRP 31 1.040 -10.376 -7.640 -0.162 -99.200 -91.000 TRP6 31 1.020 -11.284 -5.532 -0.855 -99.200 -91.000 TYR 53 0.840 -7.711 -11.826 8.429 -99.200 -91.000 TYR 56 0.840 -2.948 -3.683 7.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA19 MET 1 HA 0.01 -0.12 0.20 -0.75 4.52 3.85 1jgkA19 MET 1 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1jgkA19 MET 1 HB3 0.01 0.03 0.02 -0.04 2.03 2.06 1jgkA19 MET 1 HG2 0.01 -0.07 0.01 -0.04 2.63 2.54 1jgkA19 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1jgkA19 MET 1 HE3 0.02 -0.00 -0.11 -0.04 2.10 1.97 1jgkA19 LYS 2 H 0.01 0.02 0.15 -0.55 8.42 8.05 1jgkA19 LYS 2 HA 0.01 0.17 0.97 -0.75 4.32 4.72 1jgkA19 LYS 2 HB2 0.01 -0.12 -0.01 -0.04 1.87 1.71 1jgkA19 LYS 2 HB3 0.01 -0.03 0.11 -0.04 1.79 1.85 1jgkA19 LYS 2 HG2 0.01 0.01 -0.12 -0.04 1.46 1.33 1jgkA19 LYS 2 HG3 0.01 0.13 -0.68 -0.04 1.46 0.89 1jgkA19 LYS 2 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.49 1jgkA19 LYS 2 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 1jgkA19 LYS 2 HE2 0.01 0.03 -0.11 -0.04 2.99 2.87 1jgkA19 LYS 2 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.78 1jgkA19 CYS 3 H 0.02 0.50 0.07 -0.55 8.50 8.54 1jgkA19 CYS 3 HA 0.03 0.53 0.89 -0.75 4.58 5.27 1jgkA19 CYS 3 HB2 0.03 -0.18 -0.38 -0.04 2.97 2.40 1jgkA19 CYS 3 HB3 0.02 -0.04 -0.09 -0.04 2.97 2.82 1jgkA19 LYS 4 H 0.02 0.34 0.11 -0.55 8.42 8.33 1jgkA19 LYS 4 HA 0.01 0.02 0.42 -0.75 4.32 4.01 1jgkA19 LYS 4 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.83 1jgkA19 LYS 4 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1jgkA19 LYS 4 HG2 0.00 0.04 -0.48 -0.04 1.46 0.98 1jgkA19 LYS 4 HG3 -0.00 0.04 -0.16 -0.04 1.46 1.29 1jgkA19 LYS 4 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1jgkA19 LYS 4 HD3 0.00 -0.03 -0.29 -0.04 1.68 1.32 1jgkA19 LYS 4 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1jgkA19 LYS 4 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.83 1jgkA19 ILE 5 H 0.00 0.50 -0.09 -0.55 8.25 8.11 1jgkA19 ILE 5 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1jgkA19 ILE 5 HB 0.00 0.20 0.26 -0.04 1.89 2.31 1jgkA19 ILE 5 HG12 -0.00 -0.10 -0.07 -0.04 1.49 1.28 1jgkA19 ILE 5 HG13 0.01 0.01 -0.54 -0.04 1.21 0.65 1jgkA19 ILE 5 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1jgkA19 ILE 5 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1jgkA19 CYS 6 H 0.03 0.29 -0.01 -0.55 8.50 8.26 1jgkA19 CYS 6 HA -0.01 -0.29 0.70 -0.75 4.58 4.23 1jgkA19 CYS 6 HB2 -0.02 0.06 -0.51 -0.04 2.97 2.45 1jgkA19 CYS 6 HB3 -0.06 0.09 0.03 -0.04 2.97 2.98 1jgkA19 ASN 7 H 0.01 -0.01 0.13 -0.55 8.53 8.10 1jgkA19 ASN 7 HA 0.08 0.08 0.29 -0.75 4.76 4.46 1jgkA19 ASN 7 HB2 0.01 -0.17 0.15 -0.04 2.88 2.83 1jgkA19 ASN 7 HB3 0.04 0.13 -0.13 -0.04 2.79 2.79 1jgkA19 ASN 7 HD21 0.01 -0.20 0.04 -0.04 7.03 6.84 1jgkA19 ASN 7 HD22 0.01 0.10 0.12 -0.04 7.74 7.93 1jgkA19 PHE 8 H 0.24 0.10 0.18 -0.55 8.34 8.31 1jgkA19 PHE 8 HA 0.01 0.14 0.69 -0.75 4.62 4.70 1jgkA19 PHE 8 HB2 0.02 -0.00 0.15 -0.04 3.15 3.28 1jgkA19 PHE 8 HB3 0.02 0.03 -0.05 -0.04 3.06 3.03 1jgkA19 PHE 8 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1jgkA19 PHE 8 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1jgkA19 PHE 8 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1jgkA19 ASP 9 H -0.05 0.17 0.14 -0.55 8.40 8.11 1jgkA19 ASP 9 HA 0.03 0.03 0.34 -0.75 4.63 4.27 1jgkA19 ASP 9 HB2 0.15 -0.12 -0.60 -0.04 2.71 2.10 1jgkA19 ASP 9 HB3 0.07 0.14 0.15 -0.04 2.70 3.03 1jgkA19 THR 10 H -0.03 -0.00 -0.86 -0.55 8.28 6.84 1jgkA19 THR 10 HA -0.01 0.09 0.25 -0.75 4.39 3.97 1jgkA19 THR 10 HB 0.02 0.28 -0.30 -0.04 4.32 4.28 1jgkA19 THR 10 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.96 1jgkA19 CYS 11 H -0.07 0.04 -0.03 -0.55 8.50 7.89 1jgkA19 CYS 11 HA -0.05 -0.01 0.28 -0.75 4.58 4.04 1jgkA19 CYS 11 HB2 -0.09 -0.04 0.14 -0.04 2.97 2.93 1jgkA19 CYS 11 HB3 -0.06 0.06 0.08 -0.04 2.97 3.01 1jgkA19 ARG 12 H -0.02 -0.07 0.36 -0.55 8.46 8.18 1jgkA19 ARG 12 HA -0.01 0.22 0.84 -0.75 4.34 4.63 1jgkA19 ARG 12 HB2 -0.01 -0.10 0.15 -0.04 1.90 1.91 1jgkA19 ARG 12 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.83 1jgkA19 ARG 12 HG2 -0.01 0.02 -0.43 -0.04 1.67 1.21 1jgkA19 ARG 12 HG3 -0.00 0.08 0.03 -0.04 1.67 1.74 1jgkA19 ARG 12 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.15 1jgkA19 ARG 12 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1jgkA19 ALA 13 H -0.01 -0.21 0.17 -0.55 8.40 7.80 1jgkA19 ALA 13 HA -0.01 0.24 0.79 -0.75 4.34 4.61 1jgkA19 ALA 13 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.49 1jgkA19 GLY 14 H -0.01 -0.09 0.36 -0.55 8.43 8.14 1jgkA19 GLY 14 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1jgkA19 GLY 14 HA3 -0.02 0.04 0.35 -0.51 4.01 3.87 1jgkA19 GLU 15 H -0.00 0.23 -0.02 -0.55 8.60 8.27 1jgkA19 GLU 15 HA -0.00 0.17 0.80 -0.75 4.29 4.51 1jgkA19 GLU 15 HB2 -0.00 -0.09 0.05 -0.04 2.09 2.00 1jgkA19 GLU 15 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1jgkA19 GLU 15 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1jgkA19 GLU 15 HG3 -0.00 0.12 -0.09 -0.04 2.34 2.32 1jgkA19 LEU 16 H 0.00 0.22 0.18 -0.55 8.37 8.23 1jgkA19 LEU 16 HA 0.01 0.33 0.90 -0.75 4.35 4.83 1jgkA19 LEU 16 HB2 0.00 -0.07 -0.07 -0.04 1.64 1.47 1jgkA19 LEU 16 HB3 0.00 0.03 0.10 -0.04 1.64 1.74 1jgkA19 LEU 16 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 1jgkA19 LEU 16 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1jgkA19 LEU 16 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 1jgkA19 LYS 17 H 0.01 0.44 0.19 -0.55 8.42 8.50 1jgkA19 LYS 17 HA 0.01 0.18 0.69 -0.75 4.32 4.44 1jgkA19 LYS 17 HB2 0.01 0.03 -0.33 -0.04 1.87 1.54 1jgkA19 LYS 17 HB3 0.01 0.06 0.16 -0.04 1.79 1.97 1jgkA19 LYS 17 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 1jgkA19 LYS 17 HG3 0.01 0.06 0.14 -0.04 1.46 1.62 1jgkA19 LYS 17 HD2 0.01 0.02 -0.09 -0.04 1.69 1.58 1jgkA19 LYS 17 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1jgkA19 LYS 17 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1jgkA19 LYS 17 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 1jgkA19 VAL 18 H 0.01 0.20 0.19 -0.55 8.24 8.10 1jgkA19 VAL 18 HA 0.01 0.19 0.93 -0.75 4.13 4.51 1jgkA19 VAL 18 HB 0.01 0.01 0.02 -0.04 2.12 2.12 1jgkA19 VAL 18 HG13 0.01 0.06 -0.11 -0.04 0.97 0.89 1jgkA19 VAL 18 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1jgkA19 CYS 19 H 0.02 0.23 -0.11 -0.55 8.50 8.09 1jgkA19 CYS 19 HA 0.01 0.05 0.34 -0.75 4.58 4.22 1jgkA19 CYS 19 HB2 0.03 -0.07 -0.80 -0.04 2.97 2.09 1jgkA19 CYS 19 HB3 0.04 0.03 -0.18 -0.04 2.97 2.82 1jgkA19 ALA 20 H 0.04 0.05 -0.06 -0.55 8.40 7.88 1jgkA19 ALA 20 HA 0.04 0.38 0.57 -0.75 4.34 4.57 1jgkA19 ALA 20 HB3 0.06 0.08 0.15 -0.04 1.41 1.67 1jgkA19 SER 21 H -0.00 0.45 0.41 -0.55 8.46 8.77 1jgkA19 SER 21 HA 0.01 0.18 0.69 -0.75 4.49 4.61 1jgkA19 SER 21 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1jgkA19 SER 21 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1jgkA19 GLY 22 H -0.00 0.02 0.16 -0.55 8.43 8.06 1jgkA19 GLY 22 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1jgkA19 GLY 22 HA3 0.00 0.14 0.60 -0.51 4.01 4.25 1jgkA19 GLU 23 H -0.03 -0.06 0.18 -0.55 8.60 8.14 1jgkA19 GLU 23 HA -0.04 0.20 0.77 -0.75 4.29 4.47 1jgkA19 GLU 23 HB2 -0.05 -0.09 0.20 -0.04 2.09 2.10 1jgkA19 GLU 23 HB3 -0.06 0.03 0.05 -0.04 1.99 1.98 1jgkA19 GLU 23 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1jgkA19 GLU 23 HG3 -0.02 -0.00 -0.22 -0.04 2.34 2.06 1jgkA19 LYS 24 H -0.10 -0.06 0.22 -0.55 8.42 7.93 1jgkA19 LYS 24 HA -0.63 0.25 0.94 -0.75 4.32 4.13 1jgkA19 LYS 24 HB2 -0.25 0.15 0.10 -0.04 1.87 1.84 1jgkA19 LYS 24 HB3 -0.22 -0.02 -0.05 -0.04 1.79 1.46 1jgkA19 LYS 24 HG2 -0.09 -0.14 0.12 -0.04 1.46 1.31 1jgkA19 LYS 24 HG3 -0.08 0.11 -0.02 -0.04 1.46 1.43 1jgkA19 LYS 24 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 1jgkA19 LYS 24 HD3 -0.07 -0.00 -0.06 -0.04 1.68 1.51 1jgkA19 LYS 24 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1jgkA19 LYS 24 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1jgkA19 TYR 25 H -0.80 0.61 0.36 -0.55 8.29 7.91 1jgkA19 TYR 25 HA 0.02 0.07 0.86 -0.75 4.56 4.76 1jgkA19 TYR 25 HB2 0.02 0.15 -0.00 -0.04 3.06 3.19 1jgkA19 TYR 25 HB3 0.01 -0.04 -0.16 -0.04 2.98 2.75 1jgkA19 TYR 25 HD2 0.01 0.03 -0.26 -0.04 7.15 6.89 1jgkA19 TYR 25 HE2 -0.03 -0.17 -0.30 -0.04 6.85 6.32 1jgkA19 CYS 26 H 0.17 0.91 0.36 -0.55 8.50 9.39 1jgkA19 CYS 26 HA 0.13 -0.01 0.63 -0.75 4.58 4.57 1jgkA19 CYS 26 HB2 0.09 0.54 0.31 -0.04 2.97 3.86 1jgkA19 CYS 26 HB3 0.07 -0.06 0.04 -0.04 2.97 2.98 1jgkA19 PHE 27 H 0.17 1.12 0.48 -0.55 8.34 9.55 1jgkA19 PHE 27 HA 0.02 0.28 1.05 -0.75 4.62 5.21 1jgkA19 PHE 27 HB2 0.08 -0.07 -0.26 -0.04 3.15 2.86 1jgkA19 PHE 27 HB3 0.05 -0.01 -0.44 -0.04 3.06 2.61 1jgkA19 PHE 27 HD2 -0.00 0.14 -0.19 -0.04 7.28 7.19 1jgkA19 PHE 27 HE2 -0.01 0.00 -0.22 -0.04 7.38 7.11 1jgkA19 PHE 27 HZ 0.04 -0.03 -0.19 -0.04 7.32 7.09 1jgkA19 LYS 28 H 0.11 0.71 0.30 -0.55 8.42 8.99 1jgkA19 LYS 28 HA -0.34 0.21 1.02 -0.75 4.32 4.46 1jgkA19 LYS 28 HB2 -0.07 0.03 0.08 -0.04 1.87 1.87 1jgkA19 LYS 28 HB3 -0.05 -0.04 -0.05 -0.04 1.79 1.62 1jgkA19 LYS 28 HG2 -0.09 0.01 0.21 -0.04 1.46 1.56 1jgkA19 LYS 28 HG3 -0.15 0.00 -0.17 -0.04 1.46 1.10 1jgkA19 LYS 28 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.51 1jgkA19 LYS 28 HD3 -0.07 -0.03 -0.21 -0.04 1.68 1.33 1jgkA19 LYS 28 HE2 -0.06 -0.01 -0.11 -0.04 2.99 2.76 1jgkA19 LYS 28 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1jgkA19 GLU 29 H -0.26 0.57 0.26 -0.55 8.60 8.63 1jgkA19 GLU 29 HA -0.04 0.33 1.03 -0.75 4.29 4.85 1jgkA19 GLU 29 HB2 -0.21 0.02 -0.22 -0.04 2.09 1.63 1jgkA19 GLU 29 HB3 0.02 -0.11 0.00 -0.04 1.99 1.86 1jgkA19 GLU 29 HG2 0.12 0.07 -0.19 -0.04 2.34 2.30 1jgkA19 GLU 29 HG3 0.33 0.02 -0.15 -0.04 2.34 2.50 1jgkA19 SER 30 H -0.00 0.31 0.01 -0.55 8.46 8.24 1jgkA19 SER 30 HA 0.07 0.12 0.74 -0.75 4.49 4.67 1jgkA19 SER 30 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 1jgkA19 SER 30 HB3 0.16 0.13 0.00 -0.04 3.93 4.18 1jgkA19 TRP 31 H 0.28 0.79 0.25 -0.55 7.97 8.74 1jgkA19 TRP 31 HA -0.02 0.14 0.77 -0.75 4.62 4.75 1jgkA19 TRP 31 HB2 0.00 0.02 0.21 -0.04 3.23 3.42 1jgkA19 TRP 31 HB3 -0.01 -0.09 0.22 -0.04 3.23 3.31 1jgkA19 TRP 31 HD1 -0.01 -0.01 -0.25 -0.04 7.22 6.90 1jgkA19 TRP 31 HE1 0.01 -0.04 -0.04 -0.04 10.20 10.09 1jgkA19 TRP 31 HE3 0.03 -0.03 -0.04 -0.04 7.59 7.51 1jgkA19 TRP 31 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 1jgkA19 TRP 31 HZ3 0.04 0.00 -0.06 -0.04 7.13 7.07 1jgkA19 TRP 31 HH2 0.02 0.01 -0.04 -0.04 7.19 7.13 1jgkA19 ARG 32 H -0.16 0.28 0.12 -0.55 8.46 8.15 1jgkA19 ARG 32 HA 0.02 0.07 0.74 -0.75 4.34 4.41 1jgkA19 ARG 32 HB2 -0.45 -0.06 0.00 -0.04 1.90 1.35 1jgkA19 ARG 32 HB3 -0.57 0.07 0.07 -0.04 1.80 1.33 1jgkA19 ARG 32 HG2 -0.48 -0.01 -0.05 -0.04 1.67 1.08 1jgkA19 ARG 32 HG3 -0.04 0.07 -0.05 -0.04 1.67 1.62 1jgkA19 ARG 32 HD2 -0.05 -0.00 -0.11 -0.04 3.22 3.02 1jgkA19 ARG 32 HD3 -0.18 -0.02 -0.19 -0.04 3.22 2.79 1jgkA19 GLU 33 H 0.13 0.53 0.34 -0.55 8.60 9.05 1jgkA19 GLU 33 HA 0.17 0.18 0.96 -0.75 4.29 4.85 1jgkA19 GLU 33 HB2 0.20 0.02 -0.07 -0.04 2.09 2.20 1jgkA19 GLU 33 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 1jgkA19 GLU 33 HG2 0.06 -0.21 0.10 -0.04 2.34 2.25 1jgkA19 GLU 33 HG3 0.13 0.04 0.18 -0.04 2.34 2.65 1jgkA19 ALA 34 H 0.10 0.15 0.19 -0.55 8.40 8.28 1jgkA19 ALA 34 HA 0.08 0.11 0.40 -0.75 4.34 4.17 1jgkA19 ALA 34 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1jgkA19 ARG 35 H 0.05 -0.01 -0.15 -0.55 8.46 7.79 1jgkA19 ARG 35 HA 0.03 0.08 0.45 -0.75 4.34 4.14 1jgkA19 ARG 35 HB2 0.02 -0.08 0.09 -0.04 1.90 1.89 1jgkA19 ARG 35 HB3 0.01 0.04 -0.06 -0.04 1.80 1.75 1jgkA19 ARG 35 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1jgkA19 ARG 35 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 1jgkA19 ARG 35 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1jgkA19 ARG 35 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1jgkA19 GLY 36 H 0.05 0.09 -0.27 -0.55 8.43 7.75 1jgkA19 GLY 36 HA2 0.04 0.09 0.28 -0.51 4.01 3.91 1jgkA19 GLY 36 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1jgkA19 THR 37 H 0.05 0.19 0.18 -0.55 8.28 8.16 1jgkA19 THR 37 HA 0.10 0.31 1.12 -0.75 4.39 5.16 1jgkA19 THR 37 HB 0.06 0.00 -0.03 -0.04 4.32 4.31 1jgkA19 THR 37 HG23 0.06 -0.00 -0.26 -0.04 1.22 0.97 1jgkA19 ARG 38 H 0.15 0.59 0.25 -0.55 8.46 8.90 1jgkA19 ARG 38 HA 0.06 0.19 0.93 -0.75 4.34 4.77 1jgkA19 ARG 38 HB2 0.10 -0.05 0.16 -0.04 1.90 2.07 1jgkA19 ARG 38 HB3 0.03 0.02 -0.00 -0.04 1.80 1.81 1jgkA19 ARG 38 HG2 0.02 0.21 -0.36 -0.04 1.67 1.50 1jgkA19 ARG 38 HG3 0.01 -0.02 -0.34 -0.04 1.67 1.28 1jgkA19 ARG 38 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1jgkA19 ARG 38 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 1jgkA19 ILE 39 H 0.08 0.20 0.17 -0.55 8.25 8.15 1jgkA19 ILE 39 HA 0.07 0.22 0.98 -0.75 4.18 4.70 1jgkA19 ILE 39 HB 0.13 -0.18 0.29 -0.04 1.89 2.08 1jgkA19 ILE 39 HG12 0.04 0.04 0.05 -0.04 1.49 1.58 1jgkA19 ILE 39 HG13 0.07 -0.06 -0.10 -0.04 1.21 1.09 1jgkA19 ILE 39 HG23 0.08 0.03 0.10 -0.04 0.93 1.11 1jgkA19 ILE 39 HD13 0.17 0.01 -0.08 -0.04 0.88 0.93 1jgkA19 GLU 40 H -0.02 0.43 0.31 -0.55 8.60 8.77 1jgkA19 GLU 40 HA -0.04 0.18 0.92 -0.75 4.29 4.61 1jgkA19 GLU 40 HB2 -0.00 -0.05 -0.01 -0.04 2.09 1.98 1jgkA19 GLU 40 HB3 -0.20 0.08 0.01 -0.04 1.99 1.84 1jgkA19 GLU 40 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 1jgkA19 GLU 40 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 1jgkA19 ARG 41 H -0.14 0.24 0.25 -0.55 8.46 8.25 1jgkA19 ARG 41 HA -0.31 0.33 0.90 -0.75 4.34 4.50 1jgkA19 ARG 41 HB2 -0.06 0.01 0.08 -0.04 1.90 1.88 1jgkA19 ARG 41 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 1jgkA19 ARG 41 HG2 -0.02 -0.10 -0.15 -0.04 1.67 1.36 1jgkA19 ARG 41 HG3 -0.05 -0.11 -0.26 -0.04 1.67 1.21 1jgkA19 ARG 41 HD2 -0.06 0.02 0.04 -0.04 3.22 3.19 1jgkA19 ARG 41 HD3 -0.03 0.04 -0.16 -0.04 3.22 3.03 1jgkA19 GLY 42 H -0.09 0.21 0.29 -0.55 8.43 8.29 1jgkA19 GLY 42 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1jgkA19 GLY 42 HA3 0.03 0.18 0.83 -0.51 4.01 4.54 1jgkA19 CYS 43 H 0.10 0.15 0.22 -0.55 8.50 8.42 1jgkA19 CYS 43 HA 0.13 0.16 0.98 -0.75 4.58 5.10 1jgkA19 CYS 43 HB2 0.05 -0.04 0.10 -0.04 2.97 3.03 1jgkA19 CYS 43 HB3 0.04 0.01 -0.00 -0.04 2.97 2.97 1jgkA19 ALA 44 H 0.10 0.79 0.35 -0.55 8.40 9.09 1jgkA19 ALA 44 HA 0.01 0.10 0.59 -0.75 4.34 4.28 1jgkA19 ALA 44 HB3 0.06 0.01 -0.15 -0.04 1.41 1.29 1jgkA19 ALA 45 H -0.05 0.08 0.18 -0.55 8.40 8.08 1jgkA19 ALA 45 HA -0.89 0.19 0.85 -0.75 4.34 3.74 1jgkA19 ALA 45 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 1jgkA19 THR 46 H 0.08 -0.14 0.13 -0.55 8.28 7.80 1jgkA19 THR 46 HA 0.07 0.26 0.84 -0.75 4.39 4.80 1jgkA19 THR 46 HB -0.06 0.00 -0.03 -0.04 4.32 4.19 1jgkA19 THR 46 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 1jgkA19 CYS 47 H 0.07 -0.16 -0.01 -0.55 8.50 7.85 1jgkA19 CYS 47 HA -0.12 -0.00 0.20 -0.75 4.58 3.90 1jgkA19 CYS 47 HB2 -0.42 -0.07 -0.35 -0.04 2.97 2.09 1jgkA19 CYS 47 HB3 -0.14 0.23 0.04 -0.04 2.97 3.06 1jgkA19 PRO 48 HA -0.08 0.12 0.36 -0.51 4.44 4.33 1jgkA19 PRO 48 HB2 -0.11 0.13 0.06 -0.04 2.28 2.32 1jgkA19 PRO 48 HB3 -0.10 -0.00 0.03 -0.04 2.02 1.90 1jgkA19 PRO 48 HG2 -0.23 0.05 -0.11 -0.04 2.03 1.70 1jgkA19 PRO 48 HG3 -0.26 0.00 -0.03 -0.04 2.03 1.71 1jgkA19 PRO 48 HD2 -0.31 0.08 0.02 -0.04 3.68 3.44 1jgkA19 PRO 48 HD3 -0.21 -0.07 -0.01 -0.04 3.65 3.32 1jgkA19 LYS 49 H -0.08 0.07 0.16 -0.55 8.42 8.01 1jgkA19 LYS 49 HA -0.09 0.30 0.91 -0.75 4.32 4.68 1jgkA19 LYS 49 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1jgkA19 LYS 49 HB3 -0.04 -0.11 0.19 -0.04 1.79 1.79 1jgkA19 LYS 49 HG2 -0.06 0.11 -0.06 -0.04 1.46 1.41 1jgkA19 LYS 49 HG3 -0.06 0.01 -0.12 -0.04 1.46 1.25 1jgkA19 LYS 49 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1jgkA19 LYS 49 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1jgkA19 LYS 49 HE2 -0.04 0.07 0.00 -0.04 2.99 2.98 1jgkA19 LYS 49 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1jgkA19 GLY 50 H -0.05 0.07 0.18 -0.55 8.43 8.08 1jgkA19 GLY 50 HA2 -0.17 0.27 0.96 -0.51 4.01 4.56 1jgkA19 GLY 50 HA3 -0.09 -0.02 0.43 -0.51 4.01 3.81 1jgkA19 SER 51 H -0.14 -0.10 0.01 -0.55 8.46 7.69 1jgkA19 SER 51 HA -0.04 0.27 0.84 -0.75 4.49 4.81 1jgkA19 SER 51 HB2 -0.07 0.15 -0.02 -0.04 3.95 3.97 1jgkA19 SER 51 HB3 -0.13 -0.14 0.13 -0.04 3.93 3.75 1jgkA19 VAL 52 H -0.01 0.22 -0.09 -0.55 8.24 7.81 1jgkA19 VAL 52 HA 0.03 0.06 0.38 -0.75 4.13 3.85 1jgkA19 VAL 52 HB 0.04 0.14 0.25 -0.04 2.12 2.51 1jgkA19 VAL 52 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1jgkA19 VAL 52 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 1jgkA19 TYR 53 H 0.07 0.78 0.34 -0.55 8.29 8.92 1jgkA19 TYR 53 HA -0.06 0.09 0.56 -0.75 4.56 4.39 1jgkA19 TYR 53 HB2 -0.03 0.00 -0.32 -0.04 3.06 2.66 1jgkA19 TYR 53 HB3 -0.02 0.02 0.17 -0.04 2.98 3.10 1jgkA19 TYR 53 HD2 -0.03 0.06 0.10 -0.04 7.15 7.23 1jgkA19 TYR 53 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 1jgkA19 GLY 54 H -0.17 -0.13 -0.09 -0.55 8.43 7.50 1jgkA19 GLY 54 HA2 -0.12 0.37 1.01 -0.51 4.01 4.76 1jgkA19 GLY 54 HA3 -0.19 0.03 0.36 -0.51 4.01 3.70 1jgkA19 LEU 55 H -0.40 -0.11 0.11 -0.55 8.37 7.42 1jgkA19 LEU 55 HA -0.83 0.19 0.82 -0.75 4.35 3.78 1jgkA19 LEU 55 HB2 -0.74 0.06 -0.02 -0.04 1.64 0.90 1jgkA19 LEU 55 HB3 -2.39 0.09 -0.11 -0.04 1.64 -0.81 1jgkA19 LEU 55 HG -0.39 -0.30 0.27 -0.04 1.64 1.17 1jgkA19 LEU 55 HD13 -0.27 0.06 0.04 -0.04 0.93 0.72 1jgkA19 LEU 55 HD23 -0.54 0.03 -0.07 -0.04 0.89 0.27 1jgkA19 TYR 56 H -0.12 0.67 0.04 -0.55 8.29 8.33 1jgkA19 TYR 56 HA -0.16 0.01 0.54 -0.75 4.56 4.20 1jgkA19 TYR 56 HB2 -0.20 -0.02 0.07 -0.04 3.06 2.87 1jgkA19 TYR 56 HB3 -0.16 0.04 0.26 -0.04 2.98 3.07 1jgkA19 TYR 56 HD2 -0.14 -0.05 -0.05 -0.04 7.15 6.87 1jgkA19 TYR 56 HE2 -0.11 -0.00 -0.08 -0.04 6.85 6.61 1jgkA19 VAL 57 H -0.21 0.19 0.09 -0.55 8.24 7.76 1jgkA19 VAL 57 HA -0.09 0.26 1.03 -0.75 4.13 4.58 1jgkA19 VAL 57 HB 0.04 -0.11 -0.21 -0.04 2.12 1.81 1jgkA19 VAL 57 HG13 -0.12 0.04 -0.36 -0.04 0.97 0.48 1jgkA19 VAL 57 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1jgkA19 LEU 58 H -0.03 0.67 0.34 -0.55 8.37 8.81 1jgkA19 LEU 58 HA -0.16 0.19 0.70 -0.75 4.35 4.33 1jgkA19 LEU 58 HB2 -0.47 -0.06 -0.32 -0.04 1.64 0.76 1jgkA19 LEU 58 HB3 -0.15 -0.01 -0.12 -0.04 1.64 1.32 1jgkA19 LEU 58 HG -0.16 0.06 0.17 -0.04 1.64 1.67 1jgkA19 LEU 58 HD13 -0.41 0.00 -0.11 -0.04 0.93 0.37 1jgkA19 LEU 58 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1jgkA19 CYS 59 H -0.14 0.21 0.17 -0.55 8.50 8.19 1jgkA19 CYS 59 HA 0.06 0.37 1.13 -0.75 4.58 5.39 1jgkA19 CYS 59 HB2 -0.38 0.08 -0.06 -0.04 2.97 2.56 1jgkA19 CYS 59 HB3 -0.15 -0.13 -0.12 -0.04 2.97 2.53 1jgkA19 CYS 60 H 0.07 0.52 0.26 -0.55 8.50 8.80 1jgkA19 CYS 60 HA -0.02 0.11 0.88 -0.75 4.58 4.80 1jgkA19 CYS 60 HB2 0.04 0.12 0.17 -0.04 2.97 3.27 1jgkA19 CYS 60 HB3 0.03 -0.23 -0.24 -0.04 2.97 2.49 1jgkA19 THR 61 H 0.03 0.07 -0.03 -0.55 8.28 7.80 1jgkA19 THR 61 HA 0.09 0.19 0.71 -0.75 4.39 4.62 1jgkA19 THR 61 HB 0.15 0.04 -0.37 -0.04 4.32 4.11 1jgkA19 THR 61 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1jgkA19 THR 62 H 0.04 0.13 -0.20 -0.55 8.28 7.70 1jgkA19 THR 62 HA 0.03 0.25 0.72 -0.75 4.39 4.63 1jgkA19 THR 62 HB 0.02 0.08 -0.21 -0.04 4.32 4.17 1jgkA19 THR 62 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1jgkA19 ASP 63 H 0.02 0.15 0.15 -0.55 8.40 8.16 1jgkA19 ASP 63 HA 0.02 0.08 0.44 -0.75 4.63 4.41 1jgkA19 ASP 63 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 1jgkA19 ASP 63 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 1jgkA19 ASP 64 H 0.02 0.16 0.20 -0.55 8.40 8.24 1jgkA19 ASP 64 HA 0.02 -0.02 0.41 -0.75 4.63 4.28 1jgkA19 ASP 64 HB2 0.02 -0.05 -0.59 -0.04 2.71 2.05 1jgkA19 ASP 64 HB3 0.03 0.01 0.24 -0.04 2.70 2.93 1jgkA19 CYS 65 H 0.03 0.58 0.32 -0.55 8.50 8.88 1jgkA19 CYS 65 HA 0.04 0.06 0.37 -0.75 4.58 4.30 1jgkA19 CYS 65 HB2 0.03 0.06 0.14 -0.04 2.97 3.16 1jgkA19 CYS 65 HB3 0.03 -0.12 -0.07 -0.04 2.97 2.77 1jgkA19 ASN 66 H 0.03 0.18 -1.04 -0.55 8.53 7.16 1jgkA19 ASN 66 HA 0.05 -0.21 0.04 -0.75 4.76 3.88 1jgkA19 ASN 66 HB2 0.03 0.08 0.01 -0.04 2.88 2.97 1jgkA19 ASN 66 HB3 0.03 -0.19 -0.36 -0.04 2.79 2.23 1jgkA19 ASN 66 HD21 0.02 -0.06 -0.56 -0.04 7.03 6.40 1jgkA19 ASN 66 HD22 0.02 0.12 -0.14 -0.04 7.74 7.70