============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 11 1.040 -1.521 5.761 -16.346 -99.200 -91.000 TRP6 11 1.020 -0.514 6.365 -14.303 -99.200 -91.000 HIS 13 0.900 1.236 3.805 -8.493 -99.200 -91.000 TYR 26 0.840 -17.527 6.653 1.990 -99.200 -91.000 PHE 32 1.000 -15.601 16.512 -7.931 -99.200 -91.000 HIS 33 0.900 -16.409 8.269 -9.282 -99.200 -91.000 PHE 38 1.000 -10.045 1.119 -10.304 -99.200 -91.000 TYR 47 0.840 -1.052 0.383 -1.459 -99.200 -91.000 HIS 65 0.900 -6.631 15.038 -8.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfwA8 MET 1 HA -0.02 -0.07 0.19 -0.75 4.52 3.86 1jfwA8 MET 1 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1jfwA8 MET 1 HB3 -0.03 -0.02 -0.01 -0.04 2.03 1.93 1jfwA8 MET 1 HG2 -0.09 -0.07 -0.15 -0.04 2.63 2.29 1jfwA8 MET 1 HG3 -0.07 0.08 -0.19 -0.04 2.56 2.34 1jfwA8 MET 1 HE3 -0.06 -0.02 -0.05 -0.04 2.10 1.93 1jfwA8 GLU 2 H -0.03 0.12 0.08 -0.55 8.60 8.23 1jfwA8 GLU 2 HA -0.00 0.08 0.38 -0.75 4.29 3.99 1jfwA8 GLU 2 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 1jfwA8 GLU 2 HB3 -0.01 0.11 0.22 -0.04 1.99 2.27 1jfwA8 GLU 2 HG2 0.01 0.23 -0.05 -0.04 2.34 2.48 1jfwA8 GLU 2 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.22 1jfwA8 PRO 3 HA 0.06 0.28 0.53 -0.51 4.44 4.80 1jfwA8 PRO 3 HB2 0.05 -0.08 0.11 -0.04 2.28 2.32 1jfwA8 PRO 3 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1jfwA8 PRO 3 HG2 -0.04 0.09 -0.23 -0.04 2.03 1.81 1jfwA8 PRO 3 HG3 -0.01 -0.10 0.03 -0.04 2.03 1.90 1jfwA8 PRO 3 HD2 -0.03 0.18 0.27 -0.04 3.68 4.06 1jfwA8 PRO 3 HD3 -0.00 0.06 0.29 -0.04 3.65 3.96 1jfwA8 VAL 4 H 0.03 0.61 -0.23 -0.55 8.24 8.11 1jfwA8 VAL 4 HA 0.07 -0.09 0.42 -0.75 4.13 3.77 1jfwA8 VAL 4 HB 0.02 0.05 0.08 -0.04 2.12 2.24 1jfwA8 VAL 4 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 1jfwA8 VAL 4 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1jfwA8 ASP 5 H 0.07 0.14 -0.01 -0.55 8.40 8.05 1jfwA8 ASP 5 HA 0.02 0.05 0.31 -0.75 4.63 4.25 1jfwA8 ASP 5 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 1jfwA8 ASP 5 HB3 0.00 0.07 -0.10 -0.04 2.70 2.63 1jfwA8 PRO 6 HA -0.91 0.06 0.32 -0.51 4.44 3.40 1jfwA8 PRO 6 HB2 0.12 0.08 0.14 -0.04 2.28 2.58 1jfwA8 PRO 6 HB3 -0.27 -0.02 -0.25 -0.04 2.02 1.44 1jfwA8 PRO 6 HG2 0.02 -0.11 0.14 -0.04 2.03 2.03 1jfwA8 PRO 6 HG3 -0.01 0.10 0.13 -0.04 2.03 2.20 1jfwA8 PRO 6 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.81 1jfwA8 PRO 6 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 1jfwA8 ARG 7 H 0.03 0.48 0.06 -0.55 8.46 8.48 1jfwA8 ARG 7 HA -0.34 0.08 0.44 -0.75 4.34 3.76 1jfwA8 ARG 7 HB2 -0.08 0.03 -0.37 -0.04 1.90 1.44 1jfwA8 ARG 7 HB3 -0.04 0.05 -0.00 -0.04 1.80 1.76 1jfwA8 ARG 7 HG2 -0.15 -0.07 -0.08 -0.04 1.67 1.33 1jfwA8 ARG 7 HG3 -0.26 -0.02 0.01 -0.04 1.67 1.36 1jfwA8 ARG 7 HD2 -0.08 0.04 -0.02 -0.04 3.22 3.12 1jfwA8 ARG 7 HD3 -0.07 0.00 0.01 -0.04 3.22 3.13 1jfwA8 LEU 8 H 0.27 0.20 -0.04 -0.55 8.37 8.25 1jfwA8 LEU 8 HA 0.11 0.12 0.79 -0.75 4.35 4.62 1jfwA8 LEU 8 HB2 0.44 0.00 -0.10 -0.04 1.64 1.94 1jfwA8 LEU 8 HB3 0.22 -0.01 -0.13 -0.04 1.64 1.68 1jfwA8 LEU 8 HG 0.46 0.00 -0.30 -0.04 1.64 1.76 1jfwA8 LEU 8 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 1jfwA8 LEU 8 HD23 0.13 0.04 -0.07 -0.04 0.89 0.94 1jfwA8 GLU 9 H 0.07 0.13 0.04 -0.55 8.60 8.30 1jfwA8 GLU 9 HA 0.04 0.10 0.42 -0.75 4.29 4.10 1jfwA8 GLU 9 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 1jfwA8 GLU 9 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1jfwA8 GLU 9 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1jfwA8 GLU 9 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1jfwA8 PRO 10 HA 0.10 0.12 0.65 -0.51 4.44 4.80 1jfwA8 PRO 10 HB2 0.06 0.03 0.07 -0.04 2.28 2.40 1jfwA8 PRO 10 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 1jfwA8 PRO 10 HG2 0.10 0.02 0.02 -0.04 2.03 2.14 1jfwA8 PRO 10 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 1jfwA8 PRO 10 HD2 0.11 -0.00 -0.03 -0.04 3.68 3.72 1jfwA8 PRO 10 HD3 0.07 0.10 0.04 -0.04 3.65 3.82 1jfwA8 TRP 11 H 0.27 0.41 -0.14 -0.55 7.97 7.95 1jfwA8 TRP 11 HA 0.03 0.05 0.08 -0.75 4.62 4.03 1jfwA8 TRP 11 HB2 0.00 0.19 0.04 -0.04 3.23 3.42 1jfwA8 TRP 11 HB3 -0.01 -0.04 0.17 -0.04 3.23 3.31 1jfwA8 TRP 11 HD1 -0.02 -0.04 0.03 -0.04 7.22 7.15 1jfwA8 TRP 11 HE1 -0.01 0.14 -0.09 -0.04 10.20 10.20 1jfwA8 TRP 11 HE3 0.04 0.07 -0.05 -0.04 7.59 7.61 1jfwA8 TRP 11 HZ2 -0.02 -0.11 -0.66 -0.04 7.44 6.62 1jfwA8 TRP 11 HZ3 -0.08 -0.11 -0.29 -0.04 7.13 6.61 1jfwA8 TRP 11 HH2 -0.08 0.12 -0.23 -0.04 7.19 6.96 1jfwA8 LYS 12 H -0.06 0.44 0.19 -0.55 8.42 8.43 1jfwA8 LYS 12 HA -0.67 0.15 0.16 -0.75 4.32 3.22 1jfwA8 LYS 12 HB2 -0.24 0.03 -0.06 -0.04 1.87 1.55 1jfwA8 LYS 12 HB3 -0.19 -0.06 0.13 -0.04 1.79 1.62 1jfwA8 LYS 12 HG2 -0.59 -0.02 0.11 -0.04 1.46 0.92 1jfwA8 LYS 12 HG3 -0.52 0.10 0.16 -0.04 1.46 1.16 1jfwA8 LYS 12 HD2 -0.36 -0.01 0.03 -0.04 1.69 1.30 1jfwA8 LYS 12 HD3 -0.59 -0.09 0.04 -0.04 1.68 0.99 1jfwA8 LYS 12 HE2 -1.87 0.06 0.05 -0.04 2.99 1.20 1jfwA8 LYS 12 HE3 -0.59 0.04 0.09 -0.04 2.99 2.49 1jfwA8 HIS 13 H -0.96 0.17 -0.13 -0.55 8.41 6.95 1jfwA8 HIS 13 HA -0.10 0.16 0.81 -0.75 4.63 4.75 1jfwA8 HIS 13 HB2 0.04 -0.01 -0.12 -0.04 3.26 3.13 1jfwA8 HIS 13 HB3 0.16 -0.06 0.04 -0.04 3.20 3.30 1jfwA8 HIS 13 HD2 0.07 -0.16 -0.17 -0.04 6.97 6.67 1jfwA8 HIS 13 HE1 0.10 0.20 -0.36 -0.04 7.75 7.65 1jfwA8 PRO 14 HA -0.05 0.31 0.70 -0.51 4.44 4.88 1jfwA8 PRO 14 HB2 0.03 -0.10 -0.19 -0.04 2.28 1.98 1jfwA8 PRO 14 HB3 -0.03 0.23 -0.20 -0.04 2.02 1.97 1jfwA8 PRO 14 HG2 0.06 -0.06 0.21 -0.04 2.03 2.20 1jfwA8 PRO 14 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1jfwA8 PRO 14 HD2 0.04 0.10 0.26 -0.04 3.68 4.03 1jfwA8 PRO 14 HD3 -0.15 0.15 -0.21 -0.04 3.65 3.40 1jfwA8 GLY 15 H 0.20 0.10 -0.03 -0.55 8.43 8.15 1jfwA8 GLY 15 HA2 0.30 -0.01 0.31 -0.51 4.01 4.10 1jfwA8 GLY 15 HA3 0.12 0.18 0.24 -0.51 4.01 4.04 1jfwA8 SER 16 H 0.04 0.43 0.20 -0.55 8.46 8.58 1jfwA8 SER 16 HA 0.04 0.03 0.34 -0.75 4.49 4.15 1jfwA8 SER 16 HB2 0.04 -0.01 0.04 -0.04 3.95 3.97 1jfwA8 SER 16 HB3 0.03 -0.03 0.03 -0.04 3.93 3.91 1jfwA8 GLN 17 H -0.01 0.09 -0.15 -0.55 8.47 7.86 1jfwA8 GLN 17 HA -0.07 0.17 0.59 -0.75 4.36 4.29 1jfwA8 GLN 17 HB2 -0.13 0.11 0.04 -0.04 2.15 2.13 1jfwA8 GLN 17 HB3 -0.24 0.04 0.15 -0.04 2.02 1.93 1jfwA8 GLN 17 HG2 -0.56 -0.20 0.03 -0.04 2.40 1.63 1jfwA8 GLN 17 HG3 -0.43 0.06 -0.02 -0.04 2.39 1.96 1jfwA8 GLN 17 HE21 -0.09 0.04 0.21 -0.04 6.97 7.09 1jfwA8 GLN 17 HE22 -0.05 0.13 0.20 -0.04 7.69 7.92 1jfwA8 PRO 18 HA 0.01 0.19 0.66 -0.51 4.44 4.79 1jfwA8 PRO 18 HB2 0.04 -0.02 0.02 -0.04 2.28 2.27 1jfwA8 PRO 18 HB3 0.09 0.08 0.05 -0.04 2.02 2.20 1jfwA8 PRO 18 HG2 0.07 -0.07 0.07 -0.04 2.03 2.06 1jfwA8 PRO 18 HG3 0.21 0.08 0.01 -0.04 2.03 2.29 1jfwA8 PRO 18 HD2 -0.00 0.09 0.13 -0.04 3.68 3.86 1jfwA8 PRO 18 HD3 -0.11 0.14 0.10 -0.04 3.65 3.74 1jfwA8 LYS 19 H 0.00 0.46 -0.09 -0.55 8.42 8.23 1jfwA8 LYS 19 HA 0.02 0.17 0.19 -0.75 4.32 3.95 1jfwA8 LYS 19 HB2 0.01 0.02 -0.08 -0.04 1.87 1.77 1jfwA8 LYS 19 HB3 0.01 -0.00 0.11 -0.04 1.79 1.87 1jfwA8 LYS 19 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 1jfwA8 LYS 19 HG3 0.03 0.20 0.03 -0.04 1.46 1.68 1jfwA8 LYS 19 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1jfwA8 LYS 19 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 1jfwA8 LYS 19 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1jfwA8 LYS 19 HE3 0.04 0.04 -0.00 -0.04 2.99 3.02 1jfwA8 THR 20 H 0.02 0.14 -0.35 -0.55 8.28 7.54 1jfwA8 THR 20 HA 0.02 0.14 0.36 -0.75 4.39 4.17 1jfwA8 THR 20 HB 0.03 -0.10 -0.11 -0.04 4.32 4.10 1jfwA8 THR 20 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 1jfwA8 ALA 21 H 0.03 0.17 -0.18 -0.55 8.40 7.87 1jfwA8 ALA 21 HA 0.02 0.16 0.66 -0.75 4.34 4.43 1jfwA8 ALA 21 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 1jfwA8 CYS 22 H 0.03 0.45 -0.26 -0.55 8.50 8.17 1jfwA8 CYS 22 HA 0.06 0.07 0.30 -0.75 4.58 4.26 1jfwA8 CYS 22 HB2 0.03 -0.03 0.01 -0.04 2.97 2.94 1jfwA8 CYS 22 HB3 -0.03 0.05 0.28 -0.04 2.97 3.23 1jfwA8 THR 23 H -0.00 0.54 -0.17 -0.55 8.28 8.10 1jfwA8 THR 23 HA 0.02 0.08 0.45 -0.75 4.39 4.19 1jfwA8 THR 23 HB 0.05 0.24 -0.55 -0.04 4.32 4.01 1jfwA8 THR 23 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.07 1jfwA8 THR 24 H 0.02 0.60 0.10 -0.55 8.28 8.46 1jfwA8 THR 24 HA 0.02 0.13 0.40 -0.75 4.39 4.18 1jfwA8 THR 24 HB -0.01 0.01 0.27 -0.04 4.32 4.55 1jfwA8 THR 24 HG23 0.03 0.04 0.00 -0.04 1.22 1.25 1jfwA8 CYS 25 H 0.00 0.59 0.12 -0.55 8.50 8.66 1jfwA8 CYS 25 HA -0.11 0.23 0.76 -0.75 4.58 4.72 1jfwA8 CYS 25 HB2 0.03 -0.20 -0.24 -0.04 2.97 2.52 1jfwA8 CYS 25 HB3 0.06 -0.01 0.05 -0.04 2.97 3.03 1jfwA8 TYR 26 H -0.27 0.79 0.30 -0.55 8.29 8.55 1jfwA8 TYR 26 HA 0.01 0.04 0.36 -0.75 4.56 4.21 1jfwA8 TYR 26 HB2 -0.01 0.07 -0.12 -0.04 3.06 2.96 1jfwA8 TYR 26 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.01 1jfwA8 TYR 26 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 1jfwA8 TYR 26 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1jfwA8 CYS 27 H 0.03 0.62 -0.21 -0.55 8.50 8.40 1jfwA8 CYS 27 HA 0.05 -0.02 0.11 -0.75 4.58 3.97 1jfwA8 CYS 27 HB2 0.06 0.03 -0.22 -0.04 2.97 2.79 1jfwA8 CYS 27 HB3 0.07 -0.03 -0.22 -0.04 2.97 2.75 1jfwA8 LYS 28 H 0.04 0.29 0.32 -0.55 8.42 8.51 1jfwA8 LYS 28 HA -0.04 0.10 0.68 -0.75 4.32 4.30 1jfwA8 LYS 28 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1jfwA8 LYS 28 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 1jfwA8 LYS 28 HG2 0.02 0.01 0.12 -0.04 1.46 1.57 1jfwA8 LYS 28 HG3 0.01 0.05 -0.07 -0.04 1.46 1.40 1jfwA8 LYS 28 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1jfwA8 LYS 28 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1jfwA8 LYS 28 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1jfwA8 LYS 28 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jfwA8 LYS 29 H 0.03 0.38 -0.14 -0.55 8.42 8.13 1jfwA8 LYS 29 HA -0.00 0.10 0.64 -0.75 4.32 4.30 1jfwA8 LYS 29 HB2 0.07 0.19 0.18 -0.04 1.87 2.27 1jfwA8 LYS 29 HB3 0.03 -0.01 0.02 -0.04 1.79 1.78 1jfwA8 LYS 29 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1jfwA8 LYS 29 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1jfwA8 LYS 29 HD2 0.00 0.03 -0.07 -0.04 1.69 1.60 1jfwA8 LYS 29 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1jfwA8 LYS 29 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1jfwA8 LYS 29 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1jfwA8 CYS 30 H 0.02 0.36 -0.27 -0.55 8.50 8.07 1jfwA8 CYS 30 HA -0.04 0.18 0.65 -0.75 4.58 4.62 1jfwA8 CYS 30 HB2 0.01 0.11 -0.29 -0.04 2.97 2.76 1jfwA8 CYS 30 HB3 0.02 -0.06 0.07 -0.04 2.97 2.96 1jfwA8 CYS 31 H -0.16 0.26 -0.13 -0.55 8.50 7.93 1jfwA8 CYS 31 HA -0.42 0.10 0.27 -0.75 4.58 3.78 1jfwA8 CYS 31 HB2 0.01 0.00 -0.12 -0.04 2.97 2.82 1jfwA8 CYS 31 HB3 0.04 0.02 -0.06 -0.04 2.97 2.92 1jfwA8 PHE 32 H -0.30 0.39 0.05 -0.55 8.34 7.94 1jfwA8 PHE 32 HA 0.06 0.03 0.41 -0.75 4.62 4.36 1jfwA8 PHE 32 HB2 0.10 0.13 -0.08 -0.04 3.15 3.26 1jfwA8 PHE 32 HB3 0.11 -0.03 0.01 -0.04 3.06 3.11 1jfwA8 PHE 32 HD2 0.01 0.05 -0.06 -0.04 7.28 7.24 1jfwA8 PHE 32 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1jfwA8 PHE 32 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.27 1jfwA8 HIS 33 H 0.25 0.64 0.29 -0.55 8.41 9.04 1jfwA8 HIS 33 HA 0.03 0.16 0.74 -0.75 4.63 4.80 1jfwA8 HIS 33 HB2 0.03 0.11 0.16 -0.04 3.26 3.52 1jfwA8 HIS 33 HB3 -0.02 -0.14 0.07 -0.04 3.20 3.07 1jfwA8 HIS 33 HD2 0.09 -0.01 -0.18 -0.04 6.97 6.82 1jfwA8 HIS 33 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1jfwA8 CYS 34 H -0.04 0.16 0.10 -0.55 8.50 8.17 1jfwA8 CYS 34 HA -0.28 0.04 0.54 -0.75 4.58 4.13 1jfwA8 CYS 34 HB2 -0.09 0.06 0.12 -0.04 2.97 3.02 1jfwA8 CYS 34 HB3 -0.12 -0.03 0.18 -0.04 2.97 2.96 1jfwA8 GLN 35 H -0.16 0.12 -0.03 -0.55 8.47 7.85 1jfwA8 GLN 35 HA -0.16 0.30 0.33 -0.75 4.36 4.08 1jfwA8 GLN 35 HB2 -0.17 -0.05 0.17 -0.04 2.15 2.05 1jfwA8 GLN 35 HB3 -0.14 0.03 0.19 -0.04 2.02 2.07 1jfwA8 GLN 35 HG2 -0.20 0.13 0.24 -0.04 2.40 2.53 1jfwA8 GLN 35 HG3 -0.59 -0.04 -0.19 -0.04 2.39 1.53 1jfwA8 GLN 35 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 1jfwA8 GLN 35 HE22 0.09 0.01 0.01 -0.04 7.69 7.76 1jfwA8 VAL 36 H -0.04 0.20 -0.14 -0.55 8.24 7.71 1jfwA8 VAL 36 HA -0.17 0.13 0.75 -0.75 4.13 4.09 1jfwA8 VAL 36 HB 0.12 -0.09 0.05 -0.04 2.12 2.16 1jfwA8 VAL 36 HG13 -0.09 -0.04 0.16 -0.04 0.97 0.95 1jfwA8 VAL 36 HG23 0.15 0.04 -0.05 -0.04 0.95 1.05 1jfwA8 CYS 37 H -0.21 0.37 -0.10 -0.55 8.50 8.01 1jfwA8 CYS 37 HA -0.04 0.27 0.52 -0.75 4.58 4.58 1jfwA8 CYS 37 HB2 -0.18 -0.05 0.16 -0.04 2.97 2.86 1jfwA8 CYS 37 HB3 -0.12 -0.09 0.07 -0.04 2.97 2.80 1jfwA8 PHE 38 H -0.39 0.10 0.10 -0.55 8.34 7.60 1jfwA8 PHE 38 HA -0.08 -0.03 0.44 -0.75 4.62 4.20 1jfwA8 PHE 38 HB2 -0.10 0.18 0.04 -0.04 3.15 3.23 1jfwA8 PHE 38 HB3 -0.10 0.15 0.12 -0.04 3.06 3.20 1jfwA8 PHE 38 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.09 1jfwA8 PHE 38 HE2 -0.04 -0.05 -0.11 -0.04 7.38 7.14 1jfwA8 PHE 38 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.18 1jfwA8 THR 39 H 0.06 0.70 0.24 -0.55 8.28 8.73 1jfwA8 THR 39 HA -0.01 0.18 0.67 -0.75 4.39 4.48 1jfwA8 THR 39 HB 0.18 -0.10 0.29 -0.04 4.32 4.65 1jfwA8 THR 39 HG23 0.05 0.06 0.07 -0.04 1.22 1.35 1jfwA8 THR 40 H -0.26 0.10 -0.27 -0.55 8.28 7.30 1jfwA8 THR 40 HA -1.89 0.08 0.10 -0.75 4.39 1.93 1jfwA8 THR 40 HB -0.28 -0.05 -0.00 -0.04 4.32 3.95 1jfwA8 THR 40 HG23 -0.29 0.01 -0.07 -0.04 1.22 0.84 1jfwA8 LYS 41 H -0.19 0.09 -0.31 -0.55 8.42 7.45 1jfwA8 LYS 41 HA -0.08 0.13 0.74 -0.75 4.32 4.35 1jfwA8 LYS 41 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 1jfwA8 LYS 41 HB3 -0.04 0.03 -0.00 -0.04 1.79 1.73 1jfwA8 LYS 41 HG2 -0.07 0.04 -0.00 -0.04 1.46 1.39 1jfwA8 LYS 41 HG3 -0.12 -0.08 -0.05 -0.04 1.46 1.17 1jfwA8 LYS 41 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1jfwA8 LYS 41 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1jfwA8 LYS 41 HE2 -0.06 0.01 0.00 -0.04 2.99 2.91 1jfwA8 LYS 41 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 1jfwA8 ALA 42 H -0.04 0.25 -0.04 -0.55 8.40 8.02 1jfwA8 ALA 42 HA 0.01 0.08 0.56 -0.75 4.34 4.24 1jfwA8 ALA 42 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1jfwA8 LEU 43 H -0.02 0.30 0.09 -0.55 8.37 8.20 1jfwA8 LEU 43 HA -0.05 0.07 0.86 -0.75 4.35 4.48 1jfwA8 LEU 43 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 1jfwA8 LEU 43 HB3 -0.12 -0.02 -0.08 -0.04 1.64 1.39 1jfwA8 LEU 43 HG 0.00 -0.05 -0.45 -0.04 1.64 1.11 1jfwA8 LEU 43 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 1jfwA8 LEU 43 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1jfwA8 GLY 44 H -0.07 0.22 0.21 -0.55 8.43 8.24 1jfwA8 GLY 44 HA2 -0.26 0.21 0.24 -0.51 4.01 3.69 1jfwA8 GLY 44 HA3 -0.34 0.12 0.79 -0.51 4.01 4.06 1jfwA8 ILE 45 H -0.04 0.28 0.05 -0.55 8.25 7.99 1jfwA8 ILE 45 HA -0.14 0.03 0.01 -0.75 4.18 3.32 1jfwA8 ILE 45 HB -0.99 -0.08 -0.00 -0.04 1.89 0.77 1jfwA8 ILE 45 HG12 -0.02 0.01 0.03 -0.04 1.49 1.46 1jfwA8 ILE 45 HG13 0.05 0.05 0.09 -0.04 1.21 1.36 1jfwA8 ILE 45 HG23 -0.20 0.01 -0.11 -0.04 0.93 0.60 1jfwA8 ILE 45 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 1jfwA8 SER 46 H -0.98 0.09 -0.15 -0.55 8.46 6.87 1jfwA8 SER 46 HA -0.12 0.16 0.35 -0.75 4.49 4.12 1jfwA8 SER 46 HB2 -0.06 -0.01 0.14 -0.04 3.95 3.98 1jfwA8 SER 46 HB3 -0.11 0.04 0.08 -0.04 3.93 3.90 1jfwA8 TYR 47 H -0.06 0.68 -0.12 -0.55 8.29 8.25 1jfwA8 TYR 47 HA -0.02 0.19 0.62 -0.75 4.56 4.59 1jfwA8 TYR 47 HB2 -0.08 -0.10 -0.42 -0.04 3.06 2.42 1jfwA8 TYR 47 HB3 -0.04 0.13 -0.44 -0.04 2.98 2.59 1jfwA8 TYR 47 HD2 -0.04 0.16 -0.36 -0.04 7.15 6.87 1jfwA8 TYR 47 HE2 0.01 0.04 -0.11 -0.04 6.85 6.74 1jfwA8 GLY 48 H 0.09 0.19 0.00 -0.55 8.43 8.16 1jfwA8 GLY 48 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 1jfwA8 GLY 48 HA3 0.03 0.20 0.40 -0.51 4.01 4.13 1jfwA8 ARG 49 H 0.02 0.52 0.38 -0.55 8.46 8.83 1jfwA8 ARG 49 HA 0.01 0.09 0.66 -0.75 4.34 4.35 1jfwA8 ARG 49 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 1jfwA8 ARG 49 HB3 0.01 -0.03 -0.11 -0.04 1.80 1.63 1jfwA8 ARG 49 HG2 0.02 -0.03 0.03 -0.04 1.67 1.64 1jfwA8 ARG 49 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1jfwA8 ARG 49 HD2 0.02 -0.02 0.08 -0.04 3.22 3.25 1jfwA8 ARG 49 HD3 0.02 0.12 0.20 -0.04 3.22 3.51 1jfwA8 LYS 50 H 0.01 0.26 -0.23 -0.55 8.42 7.90 1jfwA8 LYS 50 HA -0.02 0.12 0.29 -0.75 4.32 3.95 1jfwA8 LYS 50 HB2 -0.02 0.00 -0.03 -0.04 1.87 1.78 1jfwA8 LYS 50 HB3 -0.00 -0.04 -0.43 -0.04 1.79 1.27 1jfwA8 LYS 50 HG2 0.01 0.14 -0.43 -0.04 1.46 1.14 1jfwA8 LYS 50 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 1jfwA8 LYS 50 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.53 1jfwA8 LYS 50 HD3 0.01 0.02 -0.19 -0.04 1.68 1.48 1jfwA8 LYS 50 HE2 0.01 0.04 -0.07 -0.04 2.99 2.92 1jfwA8 LYS 50 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1jfwA8 LYS 51 H 0.00 0.72 0.13 -0.55 8.42 8.72 1jfwA8 LYS 51 HA -0.00 0.11 0.72 -0.75 4.32 4.39 1jfwA8 LYS 51 HB2 0.00 0.06 0.20 -0.04 1.87 2.09 1jfwA8 LYS 51 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 1jfwA8 LYS 51 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1jfwA8 LYS 51 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1jfwA8 LYS 51 HD2 -0.00 0.07 -0.01 -0.04 1.69 1.70 1jfwA8 LYS 51 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1jfwA8 LYS 51 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jfwA8 LYS 51 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1jfwA8 ARG 52 H 0.01 0.45 -0.27 -0.55 8.46 8.09 1jfwA8 ARG 52 HA 0.02 0.11 0.67 -0.75 4.34 4.38 1jfwA8 ARG 52 HB2 0.02 0.03 -0.14 -0.04 1.90 1.77 1jfwA8 ARG 52 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 1jfwA8 ARG 52 HG2 0.06 0.00 -0.08 -0.04 1.67 1.61 1jfwA8 ARG 52 HG3 0.05 -0.01 -0.26 -0.04 1.67 1.41 1jfwA8 ARG 52 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1jfwA8 ARG 52 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 1jfwA8 ARG 53 H 0.02 0.16 -0.02 -0.55 8.46 8.07 1jfwA8 ARG 53 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1jfwA8 ARG 53 HB2 0.01 -0.00 0.04 -0.04 1.90 1.90 1jfwA8 ARG 53 HB3 0.01 -0.00 0.17 -0.04 1.80 1.94 1jfwA8 ARG 53 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 1jfwA8 ARG 53 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.56 1jfwA8 ARG 53 HD2 0.01 0.06 -0.05 -0.04 3.22 3.20 1jfwA8 ARG 53 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1jfwA8 GLN 54 H 0.03 0.48 0.07 -0.55 8.47 8.50 1jfwA8 GLN 54 HA 0.02 0.04 0.68 -0.75 4.36 4.34 1jfwA8 GLN 54 HB2 0.04 -0.03 -0.25 -0.04 2.15 1.87 1jfwA8 GLN 54 HB3 0.07 0.01 -0.07 -0.04 2.02 1.98 1jfwA8 GLN 54 HG2 0.07 0.15 -0.06 -0.04 2.40 2.51 1jfwA8 GLN 54 HG3 0.05 0.08 -0.27 -0.04 2.39 2.20 1jfwA8 GLN 54 HE21 0.00 0.53 0.09 -0.04 6.97 7.54 1jfwA8 GLN 54 HE22 -0.02 -0.10 -0.04 -0.04 7.69 7.49 1jfwA8 ARG 55 H 0.01 0.10 -0.02 -0.55 8.46 7.99 1jfwA8 ARG 55 HA 0.02 0.16 0.45 -0.75 4.34 4.21 1jfwA8 ARG 55 HB2 0.01 -0.10 0.15 -0.04 1.90 1.92 1jfwA8 ARG 55 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 1jfwA8 ARG 55 HG2 0.02 0.19 0.26 -0.04 1.67 2.10 1jfwA8 ARG 55 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.46 1jfwA8 ARG 55 HD2 0.01 0.09 0.07 -0.04 3.22 3.34 1jfwA8 ARG 55 HD3 0.00 -0.08 0.04 -0.04 3.22 3.14 1jfwA8 ARG 56 H -0.00 0.08 0.11 -0.55 8.46 8.10 1jfwA8 ARG 56 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1jfwA8 ARG 56 HB2 -0.01 -0.08 -0.04 -0.04 1.90 1.72 1jfwA8 ARG 56 HB3 -0.02 0.16 -0.14 -0.04 1.80 1.76 1jfwA8 ARG 56 HG2 -0.03 0.07 -0.04 -0.04 1.67 1.62 1jfwA8 ARG 56 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 1jfwA8 ARG 56 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1jfwA8 ARG 56 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.16 1jfwA8 ARG 57 H -0.01 -0.01 0.01 -0.55 8.46 7.90 1jfwA8 ARG 57 HA -0.01 0.06 0.02 -0.75 4.34 3.67 1jfwA8 ARG 57 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1jfwA8 ARG 57 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 1jfwA8 ARG 57 HG2 -0.01 -0.09 -0.38 -0.04 1.67 1.15 1jfwA8 ARG 57 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.56 1jfwA8 ARG 57 HD2 -0.00 0.00 -0.06 -0.04 3.22 3.12 1jfwA8 ARG 57 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.08 1jfwA8 PRO 58 HA -0.04 0.05 0.70 -0.51 4.44 4.64 1jfwA8 PRO 58 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.27 1jfwA8 PRO 58 HB3 -0.07 0.05 0.11 -0.04 2.02 2.08 1jfwA8 PRO 58 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1jfwA8 PRO 58 HG3 -0.03 0.06 -0.38 -0.04 2.03 1.64 1jfwA8 PRO 58 HD2 -0.01 -0.02 0.02 -0.04 3.68 3.62 1jfwA8 PRO 58 HD3 -0.02 0.44 -0.08 -0.04 3.65 3.95 1jfwA8 PRO 59 HA -0.00 0.02 0.30 -0.51 4.44 4.25 1jfwA8 PRO 59 HB2 -0.01 0.10 0.21 -0.04 2.28 2.54 1jfwA8 PRO 59 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.05 1jfwA8 PRO 59 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 1jfwA8 PRO 59 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1jfwA8 PRO 59 HD2 -0.01 0.06 -0.01 -0.04 3.68 3.68 1jfwA8 PRO 59 HD3 -0.01 0.15 0.13 -0.04 3.65 3.87 1jfwA8 GLN 60 H -0.01 0.42 -0.79 -0.55 8.47 7.54 1jfwA8 GLN 60 HA -0.01 0.09 0.46 -0.75 4.36 4.15 1jfwA8 GLN 60 HB2 -0.01 0.05 -0.02 -0.04 2.15 2.13 1jfwA8 GLN 60 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 1jfwA8 GLN 60 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.35 1jfwA8 GLN 60 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1jfwA8 GLN 60 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 1jfwA8 GLN 60 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1jfwA8 GLY 61 H -0.00 0.53 -0.10 -0.55 8.43 8.31 1jfwA8 GLY 61 HA2 0.00 0.02 0.42 -0.51 4.01 3.95 1jfwA8 GLY 61 HA3 0.00 0.04 0.22 -0.51 4.01 3.76 1jfwA8 SER 62 H 0.01 0.08 -0.25 -0.55 8.46 7.75 1jfwA8 SER 62 HA 0.01 0.15 0.51 -0.75 4.49 4.42 1jfwA8 SER 62 HB2 0.02 0.10 -0.18 -0.04 3.95 3.85 1jfwA8 SER 62 HB3 0.03 -0.16 -0.44 -0.04 3.93 3.32 1jfwA8 GLN 63 H 0.05 0.32 0.33 -0.55 8.47 8.62 1jfwA8 GLN 63 HA -0.04 0.13 0.79 -0.75 4.36 4.49 1jfwA8 GLN 63 HB2 0.15 0.24 0.17 -0.04 2.15 2.67 1jfwA8 GLN 63 HB3 -0.12 -0.06 -0.04 -0.04 2.02 1.76 1jfwA8 GLN 63 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.29 1jfwA8 GLN 63 HG3 0.04 -0.06 -0.19 -0.04 2.39 2.13 1jfwA8 GLN 63 HE21 0.08 0.01 0.01 -0.04 6.97 7.03 1jfwA8 GLN 63 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 1jfwA8 THR 64 H -0.05 0.21 0.16 -0.55 8.28 8.04 1jfwA8 THR 64 HA 0.07 0.01 0.36 -0.75 4.39 4.07 1jfwA8 THR 64 HB 0.09 0.06 -0.03 -0.04 4.32 4.40 1jfwA8 THR 64 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1jfwA8 HIS 65 H -0.21 0.04 -0.00 -0.55 8.41 7.69 1jfwA8 HIS 65 HA 0.03 -0.04 0.38 -0.75 4.63 4.25 1jfwA8 HIS 65 HB2 0.04 0.12 0.10 -0.04 3.26 3.49 1jfwA8 HIS 65 HB3 0.03 0.25 0.21 -0.04 3.20 3.64 1jfwA8 HIS 65 HD2 0.04 0.36 -0.25 -0.04 6.97 7.07 1jfwA8 HIS 65 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.65 1jfwA8 GLN 66 H 0.17 0.12 0.18 -0.55 8.47 8.39 1jfwA8 GLN 66 HA 0.11 0.13 0.12 -0.75 4.36 3.97 1jfwA8 GLN 66 HB2 -0.13 0.16 -0.07 -0.04 2.15 2.06 1jfwA8 GLN 66 HB3 -0.09 -0.14 0.08 -0.04 2.02 1.82 1jfwA8 GLN 66 HG2 -0.66 0.06 -0.13 -0.04 2.40 1.63 1jfwA8 GLN 66 HG3 -0.93 -0.04 -0.32 -0.04 2.39 1.06 1jfwA8 GLN 66 HE21 -0.42 0.06 0.06 -0.04 6.97 6.62 1jfwA8 GLN 66 HE22 -0.44 0.03 0.07 -0.04 7.69 7.31 1jfwA8 VAL 67 H 0.26 0.32 -0.10 -0.55 8.24 8.17 1jfwA8 VAL 67 HA 0.27 0.16 0.84 -0.75 4.13 4.66 1jfwA8 VAL 67 HB 0.13 0.03 0.20 -0.04 2.12 2.44 1jfwA8 VAL 67 HG13 0.06 0.05 -0.04 -0.04 0.97 1.00 1jfwA8 VAL 67 HG23 0.11 -0.05 -0.01 -0.04 0.95 0.96 1jfwA8 SER 68 H 0.11 0.03 0.08 -0.55 8.46 8.13 1jfwA8 SER 68 HA -0.04 -0.03 0.37 -0.75 4.49 4.04 1jfwA8 SER 68 HB2 -0.27 -0.04 0.14 -0.04 3.95 3.74 1jfwA8 SER 68 HB3 -0.27 0.20 0.03 -0.04 3.93 3.85 1jfwA8 LEU 69 H -0.08 0.17 0.11 -0.55 8.37 8.01 1jfwA8 LEU 69 HA -0.04 -0.04 0.22 -0.75 4.35 3.73 1jfwA8 LEU 69 HB2 -0.03 0.12 0.19 -0.04 1.64 1.87 1jfwA8 LEU 69 HB3 -0.05 0.04 0.22 -0.04 1.64 1.81 1jfwA8 LEU 69 HG -0.02 -0.08 -0.00 -0.04 1.64 1.50 1jfwA8 LEU 69 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 1jfwA8 LEU 69 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.72 1jfwA8 SER 70 H -0.05 0.12 0.10 -0.55 8.46 8.07 1jfwA8 SER 70 HA -0.07 0.07 0.67 -0.75 4.49 4.41 1jfwA8 SER 70 HB2 -0.13 -0.03 -0.06 -0.04 3.95 3.69 1jfwA8 SER 70 HB3 -0.17 0.08 -0.42 -0.04 3.93 3.38 1jfwA8 LYS 71 H -0.06 0.34 -0.01 -0.55 8.42 8.13 1jfwA8 LYS 71 HA -0.02 0.06 0.58 -0.75 4.32 4.19 1jfwA8 LYS 71 HB2 -0.03 0.04 -0.07 -0.04 1.87 1.77 1jfwA8 LYS 71 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1jfwA8 LYS 71 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.29 1jfwA8 LYS 71 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1jfwA8 LYS 71 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1jfwA8 LYS 71 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1jfwA8 LYS 71 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1jfwA8 LYS 71 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1jfwA8 GLN 72 H -0.01 0.10 -0.03 -0.55 8.47 7.98 1jfwA8 GLN 72 HA 0.02 0.11 0.05 -0.75 4.36 3.79 1jfwA8 GLN 72 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1jfwA8 GLN 72 HB3 0.02 0.13 0.04 -0.04 2.02 2.17 1jfwA8 GLN 72 HG2 -0.00 0.01 0.01 -0.04 2.40 2.38 1jfwA8 GLN 72 HG3 0.01 -0.13 -0.01 -0.04 2.39 2.22 1jfwA8 GLN 72 HE21 0.02 0.26 -0.08 -0.04 6.97 7.13 1jfwA8 GLN 72 HE22 0.00 0.04 -0.29 -0.04 7.69 7.39 1jfwA8 PRO 73 HA 0.02 0.14 0.66 -0.51 4.44 4.75 1jfwA8 PRO 73 HB2 0.01 -0.01 0.20 -0.04 2.28 2.44 1jfwA8 PRO 73 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1jfwA8 PRO 73 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1jfwA8 PRO 73 HG3 0.01 0.03 0.04 -0.04 2.03 2.06 1jfwA8 PRO 73 HD2 0.01 0.09 -0.05 -0.04 3.68 3.69 1jfwA8 PRO 73 HD3 0.01 0.01 0.12 -0.04 3.65 3.75 1jfwA8 THR 74 H 0.05 0.54 -0.07 -0.55 8.28 8.26 1jfwA8 THR 74 HA 0.05 0.08 0.19 -0.75 4.39 3.95 1jfwA8 THR 74 HB 0.16 0.04 0.22 -0.04 4.32 4.71 1jfwA8 THR 74 HG23 0.18 -0.01 0.08 -0.04 1.22 1.43 1jfwA8 SER 75 H 0.03 0.56 0.05 -0.55 8.46 8.55 1jfwA8 SER 75 HA 0.01 -0.02 0.35 -0.75 4.49 4.08 1jfwA8 SER 75 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1jfwA8 SER 75 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1jfwA8 GLN 76 H 0.01 0.39 0.20 -0.55 8.47 8.52 1jfwA8 GLN 76 HA -0.01 0.15 0.39 -0.75 4.36 4.14 1jfwA8 GLN 76 HB2 -0.03 -0.06 -0.00 -0.04 2.15 2.02 1jfwA8 GLN 76 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.85 1jfwA8 GLN 76 HG2 -0.02 0.08 0.02 -0.04 2.40 2.44 1jfwA8 GLN 76 HG3 -0.01 -0.04 -0.36 -0.04 2.39 1.94 1jfwA8 GLN 76 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.91 1jfwA8 GLN 76 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1jfwA8 PRO 77 HA -0.03 0.26 0.57 -0.51 4.44 4.73 1jfwA8 PRO 77 HB2 0.01 0.18 0.13 -0.04 2.28 2.56 1jfwA8 PRO 77 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 1jfwA8 PRO 77 HG2 -0.05 -0.11 0.04 -0.04 2.03 1.87 1jfwA8 PRO 77 HG3 -0.02 0.09 -0.29 -0.04 2.03 1.77 1jfwA8 PRO 77 HD2 -0.03 0.05 0.07 -0.04 3.68 3.73 1jfwA8 PRO 77 HD3 0.00 0.15 -0.01 -0.04 3.65 3.75 1jfwA8 ARG 78 H -0.13 0.45 0.19 -0.55 8.46 8.43 1jfwA8 ARG 78 HA -0.08 0.01 0.37 -0.75 4.34 3.90 1jfwA8 ARG 78 HB2 -0.28 0.06 0.21 -0.04 1.90 1.86 1jfwA8 ARG 78 HB3 -0.26 -0.07 0.10 -0.04 1.80 1.53 1jfwA8 ARG 78 HG2 -0.06 -0.07 -0.09 -0.04 1.67 1.41 1jfwA8 ARG 78 HG3 -0.09 0.19 -0.09 -0.04 1.67 1.64 1jfwA8 ARG 78 HD2 -0.13 0.05 0.07 -0.04 3.22 3.16 1jfwA8 ARG 78 HD3 -0.11 -0.06 0.02 -0.04 3.22 3.02 1jfwA8 GLY 79 H -0.04 0.46 -0.20 -0.55 8.43 8.10 1jfwA8 GLY 79 HA2 0.16 0.13 0.38 -0.51 4.01 4.17 1jfwA8 GLY 79 HA3 0.03 0.13 0.11 -0.51 4.01 3.76 1jfwA8 ASP 80 H 0.02 0.24 0.11 -0.55 8.40 8.23 1jfwA8 ASP 80 HA 0.07 0.02 0.34 -0.75 4.63 4.31 1jfwA8 ASP 80 HB2 0.14 0.10 0.14 -0.04 2.71 3.05 1jfwA8 ASP 80 HB3 0.34 -0.09 0.06 -0.04 2.70 2.97 1jfwA8 PRO 81 HA -0.11 0.26 0.27 -0.51 4.44 4.35 1jfwA8 PRO 81 HB2 -0.13 0.02 0.14 -0.04 2.28 2.27 1jfwA8 PRO 81 HB3 -0.44 -0.00 0.06 -0.04 2.02 1.60 1jfwA8 PRO 81 HG2 0.22 0.06 0.13 -0.04 2.03 2.40 1jfwA8 PRO 81 HG3 -0.10 -0.10 0.19 -0.04 2.03 1.97 1jfwA8 PRO 81 HD2 0.06 0.14 0.22 -0.04 3.68 4.05 1jfwA8 PRO 81 HD3 -0.10 -0.01 0.23 -0.04 3.65 3.73 1jfwA8 THR 82 H -0.12 0.48 0.11 -0.55 8.28 8.20 1jfwA8 THR 82 HA -0.14 0.08 0.45 -0.75 4.39 4.02 1jfwA8 THR 82 HB -1.00 -0.09 -0.03 -0.04 4.32 3.16 1jfwA8 THR 82 HG23 -0.13 0.03 -0.11 -0.04 1.22 0.97 1jfwA8 GLY 83 H -0.56 0.07 0.05 -0.55 8.43 7.44 1jfwA8 GLY 83 HA2 0.11 0.03 0.27 -0.51 4.01 3.91 1jfwA8 GLY 83 HA3 0.01 0.18 0.72 -0.51 4.01 4.41 1jfwA8 PRO 84 HA 0.06 -0.05 0.18 -0.51 4.44 4.12 1jfwA8 PRO 84 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 1jfwA8 PRO 84 HB3 0.03 -0.14 0.04 -0.04 2.02 1.90 1jfwA8 PRO 84 HG2 0.02 -0.04 -0.17 -0.04 2.03 1.81 1jfwA8 PRO 84 HG3 0.04 0.21 -0.06 -0.04 2.03 2.18 1jfwA8 PRO 84 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 1jfwA8 PRO 84 HD3 0.04 0.17 0.21 -0.04 3.65 4.03 1jfwA8 LYS 85 H 0.04 0.07 0.07 -0.55 8.42 8.05 1jfwA8 LYS 85 HA 0.04 -0.12 0.32 -0.75 4.32 3.80 1jfwA8 LYS 85 HB2 0.03 0.05 0.08 -0.04 1.87 1.98 1jfwA8 LYS 85 HB3 0.04 0.05 0.13 -0.04 1.79 1.96 1jfwA8 LYS 85 HG2 0.02 -0.02 -0.15 -0.04 1.46 1.28 1jfwA8 LYS 85 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1jfwA8 LYS 85 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1jfwA8 LYS 85 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1jfwA8 LYS 85 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 1jfwA8 LYS 85 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1jfwA8 GLU 86 H 0.07 0.46 0.06 -0.55 8.60 8.65 1jfwA8 GLU 86 HA 0.03 0.08 0.03 -0.75 4.29 3.68 1jfwA8 GLU 86 HB2 0.02 0.07 -0.08 -0.04 2.09 2.06 1jfwA8 GLU 86 HB3 0.02 -0.15 -0.11 -0.04 1.99 1.71 1jfwA8 GLU 86 HG2 0.04 0.10 -0.35 -0.04 2.34 2.09 1jfwA8 GLU 86 HG3 0.05 0.05 -0.12 -0.04 2.34 2.28