============================================================================= 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. TYR 13 0.840 -0.841 -1.905 -6.895 -99.200 -91.000 PHE 15 1.000 -2.224 -5.727 2.572 -99.200 -91.000 TYR 32 0.840 -20.509 -3.698 0.113 -99.200 -91.000 TRP 42 1.040 -2.176 1.056 6.911 -99.200 -91.000 TRP6 42 1.020 -2.029 -1.181 6.180 -99.200 -91.000 TRP 43 1.040 -8.022 4.793 2.777 -99.200 -91.000 TRP6 43 1.020 -8.479 5.002 0.475 -99.200 -91.000 PHE 60 1.000 -2.358 -2.582 -2.037 -99.200 -91.000 HIS 69 0.900 -8.127 10.165 -6.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt4A9 MET 1 HA -0.01 -0.02 0.21 -0.75 4.52 3.94 2jt4A9 MET 1 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2jt4A9 MET 1 HB3 -0.01 -0.08 0.13 -0.04 2.03 2.03 2jt4A9 MET 1 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 2jt4A9 MET 1 HG3 -0.01 0.02 -0.24 -0.04 2.56 2.28 2jt4A9 MET 1 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2jt4A9 ALA 2 H -0.01 0.23 0.09 -0.55 8.40 8.17 2jt4A9 ALA 2 HA -0.01 0.09 0.61 -0.75 4.34 4.27 2jt4A9 ALA 2 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 2jt4A9 SER 3 H -0.02 0.20 0.07 -0.55 8.46 8.16 2jt4A9 SER 3 HA -0.02 0.08 0.84 -0.75 4.49 4.64 2jt4A9 SER 3 HB2 -0.02 0.09 0.08 -0.04 3.95 4.05 2jt4A9 SER 3 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2jt4A9 LYS 4 H -0.02 0.24 0.12 -0.55 8.42 8.21 2jt4A9 LYS 4 HA -0.02 0.13 0.42 -0.75 4.32 4.09 2jt4A9 LYS 4 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2jt4A9 LYS 4 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 2jt4A9 LYS 4 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2jt4A9 LYS 4 HG3 -0.02 0.14 -0.05 -0.04 1.46 1.50 2jt4A9 LYS 4 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2jt4A9 LYS 4 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2jt4A9 LYS 4 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jt4A9 LYS 4 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 2jt4A9 SER 5 H -0.02 -0.03 -0.03 -0.55 8.46 7.84 2jt4A9 SER 5 HA -0.03 0.03 0.42 -0.75 4.49 4.15 2jt4A9 SER 5 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2jt4A9 SER 5 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 2jt4A9 LYS 6 H -0.05 0.08 0.24 -0.55 8.42 8.13 2jt4A9 LYS 6 HA -0.02 0.16 0.76 -0.75 4.32 4.46 2jt4A9 LYS 6 HB2 -0.09 -0.09 0.10 -0.04 1.87 1.75 2jt4A9 LYS 6 HB3 -0.00 0.15 0.06 -0.04 1.79 1.96 2jt4A9 LYS 6 HG2 -0.08 -0.08 -0.02 -0.04 1.46 1.24 2jt4A9 LYS 6 HG3 -0.05 0.08 0.03 -0.04 1.46 1.48 2jt4A9 LYS 6 HD2 -0.08 0.07 0.21 -0.04 1.69 1.85 2jt4A9 LYS 6 HD3 -0.18 -0.07 0.07 -0.04 1.68 1.46 2jt4A9 LYS 6 HE2 -0.08 -0.05 0.05 -0.04 2.99 2.86 2jt4A9 LYS 6 HE3 -0.08 -0.07 0.01 -0.04 2.99 2.80 2jt4A9 LYS 7 H 0.00 0.32 0.27 -0.55 8.42 8.46 2jt4A9 LYS 7 HA 0.03 0.09 0.65 -0.75 4.32 4.34 2jt4A9 LYS 7 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2jt4A9 LYS 7 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.91 2jt4A9 LYS 7 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 2jt4A9 LYS 7 HG3 -0.04 0.08 0.09 -0.04 1.46 1.54 2jt4A9 LYS 7 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.52 2jt4A9 LYS 7 HD3 -0.05 0.01 0.07 -0.04 1.68 1.67 2jt4A9 LYS 7 HE2 -0.10 -0.02 -0.09 -0.04 2.99 2.74 2jt4A9 LYS 7 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 2jt4A9 ARG 8 H 0.05 0.13 0.26 -0.55 8.46 8.35 2jt4A9 ARG 8 HA 0.11 0.17 1.05 -0.75 4.34 4.91 2jt4A9 ARG 8 HB2 0.05 -0.06 0.08 -0.04 1.90 1.92 2jt4A9 ARG 8 HB3 0.02 0.05 0.13 -0.04 1.80 1.96 2jt4A9 ARG 8 HG2 0.31 0.05 -0.06 -0.04 1.67 1.93 2jt4A9 ARG 8 HG3 0.14 0.02 -0.24 -0.04 1.67 1.56 2jt4A9 ARG 8 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2jt4A9 ARG 8 HD3 0.23 0.01 -0.05 -0.04 3.22 3.38 2jt4A9 GLY 9 H 0.02 0.64 0.36 -0.55 8.43 8.91 2jt4A9 GLY 9 HA2 0.04 0.07 0.63 -0.51 4.01 4.24 2jt4A9 GLY 9 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 2jt4A9 ILE 10 H 0.03 0.46 0.20 -0.55 8.25 8.39 2jt4A9 ILE 10 HA 0.00 0.21 1.12 -0.75 4.18 4.76 2jt4A9 ILE 10 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 2jt4A9 ILE 10 HG12 -0.02 0.08 -0.02 -0.04 1.49 1.49 2jt4A9 ILE 10 HG13 -0.00 -0.12 -0.28 -0.04 1.21 0.77 2jt4A9 ILE 10 HG23 -0.02 0.08 -0.14 -0.04 0.93 0.81 2jt4A9 ILE 10 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2jt4A9 VAL 11 H 0.02 0.26 0.09 -0.55 8.24 8.06 2jt4A9 VAL 11 HA 0.04 0.27 0.59 -0.75 4.13 4.28 2jt4A9 VAL 11 HB 0.09 -0.06 -0.08 -0.04 2.12 2.03 2jt4A9 VAL 11 HG13 0.05 -0.05 0.02 -0.04 0.97 0.95 2jt4A9 VAL 11 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 2jt4A9 GLN 12 H -0.07 0.82 0.46 -0.55 8.47 9.12 2jt4A9 GLN 12 HA -0.18 0.07 0.57 -0.75 4.36 4.07 2jt4A9 GLN 12 HB2 -0.54 -0.05 0.25 -0.04 2.15 1.77 2jt4A9 GLN 12 HB3 -0.54 -0.03 0.06 -0.04 2.02 1.47 2jt4A9 GLN 12 HG2 -0.12 0.09 0.07 -0.04 2.40 2.40 2jt4A9 GLN 12 HG3 -0.21 -0.00 -0.02 -0.04 2.39 2.12 2jt4A9 GLN 12 HE21 -0.07 0.17 -0.25 -0.04 6.97 6.78 2jt4A9 GLN 12 HE22 -0.06 -0.04 -0.08 -0.04 7.69 7.47 2jt4A9 TYR 13 H -0.35 0.07 0.15 -0.55 8.29 7.60 2jt4A9 TYR 13 HA -0.17 0.15 0.53 -0.75 4.56 4.32 2jt4A9 TYR 13 HB2 -1.50 -0.02 -0.01 -0.04 3.06 1.49 2jt4A9 TYR 13 HB3 -0.35 -0.05 0.10 -0.04 2.98 2.64 2jt4A9 TYR 13 HD2 -0.72 -0.00 0.02 -0.04 7.15 6.41 2jt4A9 TYR 13 HE2 -0.21 0.08 0.02 -0.04 6.85 6.70 2jt4A9 ASP 14 H 0.17 0.16 0.11 -0.55 8.40 8.30 2jt4A9 ASP 14 HA 0.18 0.23 0.94 -0.75 4.63 5.23 2jt4A9 ASP 14 HB2 0.08 0.02 0.08 -0.04 2.71 2.84 2jt4A9 ASP 14 HB3 0.10 0.01 0.20 -0.04 2.70 2.96 2jt4A9 PHE 15 H 0.34 0.75 0.21 -0.55 8.34 9.09 2jt4A9 PHE 15 HA 0.18 0.12 0.80 -0.75 4.62 4.97 2jt4A9 PHE 15 HB2 0.16 -0.04 -0.09 -0.04 3.15 3.14 2jt4A9 PHE 15 HB3 0.06 0.00 0.16 -0.04 3.06 3.25 2jt4A9 PHE 15 HD2 -0.07 0.10 -0.03 -0.04 7.28 7.24 2jt4A9 PHE 15 HE2 0.06 -0.06 -0.07 -0.04 7.38 7.27 2jt4A9 PHE 15 HZ 0.35 -0.09 -0.04 -0.04 7.32 7.50 2jt4A9 MET 16 H -0.29 0.20 0.17 -0.55 8.47 8.00 2jt4A9 MET 16 HA -0.19 0.09 0.84 -0.75 4.52 4.51 2jt4A9 MET 16 HB2 -0.18 -0.01 0.12 -0.04 2.15 2.03 2jt4A9 MET 16 HB3 -0.15 0.08 -0.02 -0.04 2.03 1.90 2jt4A9 MET 16 HG2 -0.05 -0.01 -0.13 -0.04 2.63 2.40 2jt4A9 MET 16 HG3 -0.05 0.02 -0.02 -0.04 2.56 2.46 2jt4A9 MET 16 HE3 -0.05 0.02 -0.00 -0.04 2.10 2.03 2jt4A9 ALA 17 H -0.18 0.14 0.09 -0.55 8.40 7.90 2jt4A9 ALA 17 HA -0.30 0.13 0.73 -0.75 4.34 4.15 2jt4A9 ALA 17 HB3 0.07 0.03 -0.36 -0.04 1.41 1.11 2jt4A9 GLU 18 H -0.03 -0.02 0.14 -0.55 8.60 8.14 2jt4A9 GLU 18 HA -0.04 0.26 0.93 -0.75 4.29 4.69 2jt4A9 GLU 18 HB2 -0.05 0.04 -0.07 -0.04 2.09 1.97 2jt4A9 GLU 18 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.94 2jt4A9 GLU 18 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 2jt4A9 GLU 18 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 2jt4A9 SER 19 H -0.02 -0.09 0.17 -0.55 8.46 7.98 2jt4A9 SER 19 HA -0.03 0.21 0.61 -0.75 4.49 4.53 2jt4A9 SER 19 HB2 -0.07 -0.08 0.10 -0.04 3.95 3.85 2jt4A9 SER 19 HB3 -0.06 0.01 0.16 -0.04 3.93 4.00 2jt4A9 GLN 20 H -0.02 0.15 0.19 -0.55 8.47 8.24 2jt4A9 GLN 20 HA 0.00 0.21 0.44 -0.75 4.36 4.27 2jt4A9 GLN 20 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 2jt4A9 GLN 20 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2jt4A9 GLN 20 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 2jt4A9 GLN 20 HG3 -0.01 0.05 0.01 -0.04 2.39 2.39 2jt4A9 GLN 20 HE21 -0.01 0.05 0.04 -0.04 6.97 7.01 2jt4A9 GLN 20 HE22 -0.02 0.01 0.06 -0.04 7.69 7.70 2jt4A9 ASP 21 H -0.04 -0.06 -0.16 -0.55 8.40 7.59 2jt4A9 ASP 21 HA -0.02 0.13 0.56 -0.75 4.63 4.56 2jt4A9 ASP 21 HB2 -0.12 -0.08 0.06 -0.04 2.71 2.52 2jt4A9 ASP 21 HB3 -0.11 0.01 -0.02 -0.04 2.70 2.54 2jt4A9 GLU 22 H -0.01 -0.00 -0.40 -0.55 8.60 7.64 2jt4A9 GLU 22 HA 0.12 0.19 0.46 -0.75 4.29 4.31 2jt4A9 GLU 22 HB2 0.11 -0.01 0.01 -0.04 2.09 2.15 2jt4A9 GLU 22 HB3 0.42 0.08 0.05 -0.04 1.99 2.50 2jt4A9 GLU 22 HG2 -0.25 0.08 -0.05 -0.04 2.34 2.08 2jt4A9 GLU 22 HG3 -0.11 -0.14 0.01 -0.04 2.34 2.06 2jt4A9 LEU 23 H 0.29 0.46 0.11 -0.55 8.37 8.68 2jt4A9 LEU 23 HA 0.11 0.19 0.82 -0.75 4.35 4.72 2jt4A9 LEU 23 HB2 0.11 0.00 -0.38 -0.04 1.64 1.33 2jt4A9 LEU 23 HB3 0.14 -0.01 -0.21 -0.04 1.64 1.52 2jt4A9 LEU 23 HG 0.11 0.02 -0.54 -0.04 1.64 1.19 2jt4A9 LEU 23 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 2jt4A9 LEU 23 HD23 0.09 -0.03 -0.22 -0.04 0.89 0.70 2jt4A9 THR 24 H 0.08 0.19 0.02 -0.55 8.28 8.03 2jt4A9 THR 24 HA 0.08 0.14 0.60 -0.75 4.39 4.45 2jt4A9 THR 24 HB 0.04 0.00 0.17 -0.04 4.32 4.48 2jt4A9 THR 24 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.14 2jt4A9 ILE 25 H 0.23 0.55 0.31 -0.55 8.25 8.79 2jt4A9 ILE 25 HA 0.10 0.10 0.91 -0.75 4.18 4.54 2jt4A9 ILE 25 HB 0.14 0.02 -0.11 -0.04 1.89 1.90 2jt4A9 ILE 25 HG12 0.36 0.15 0.15 -0.04 1.49 2.12 2jt4A9 ILE 25 HG13 0.32 -0.14 0.08 -0.04 1.21 1.44 2jt4A9 ILE 25 HG23 0.12 0.02 -0.34 -0.04 0.93 0.69 2jt4A9 ILE 25 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2jt4A9 LYS 26 H 0.07 0.13 0.12 -0.55 8.42 8.18 2jt4A9 LYS 26 HA 0.08 0.05 0.67 -0.75 4.32 4.36 2jt4A9 LYS 26 HB2 0.03 0.09 0.01 -0.04 1.87 1.96 2jt4A9 LYS 26 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 2jt4A9 LYS 26 HG2 0.04 -0.05 0.09 -0.04 1.46 1.51 2jt4A9 LYS 26 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 2jt4A9 LYS 26 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2jt4A9 LYS 26 HD3 0.02 0.09 -0.06 -0.04 1.68 1.68 2jt4A9 LYS 26 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2jt4A9 LYS 26 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2jt4A9 SER 27 H 0.06 0.02 0.11 -0.55 8.46 8.11 2jt4A9 SER 27 HA 0.03 0.27 0.14 -0.75 4.49 4.18 2jt4A9 SER 27 HB2 0.03 -0.13 -0.20 -0.04 3.95 3.61 2jt4A9 SER 27 HB3 0.01 -0.09 0.08 -0.04 3.93 3.89 2jt4A9 GLY 28 H -0.01 0.66 0.30 -0.55 8.43 8.84 2jt4A9 GLY 28 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 2jt4A9 GLY 28 HA3 -0.01 0.04 0.44 -0.51 4.01 3.96 2jt4A9 ASP 29 H 0.02 0.25 -0.04 -0.55 8.40 8.08 2jt4A9 ASP 29 HA -0.00 0.15 0.62 -0.75 4.63 4.65 2jt4A9 ASP 29 HB2 0.03 0.16 0.04 -0.04 2.71 2.90 2jt4A9 ASP 29 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 2jt4A9 LYS 30 H -0.02 0.10 0.20 -0.55 8.42 8.14 2jt4A9 LYS 30 HA -0.05 0.27 0.97 -0.75 4.32 4.76 2jt4A9 LYS 30 HB2 -0.08 -0.14 0.23 -0.04 1.87 1.85 2jt4A9 LYS 30 HB3 -0.12 0.06 0.06 -0.04 1.79 1.75 2jt4A9 LYS 30 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.25 2jt4A9 LYS 30 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.40 2jt4A9 LYS 30 HD2 -0.04 0.08 -0.05 -0.04 1.69 1.65 2jt4A9 LYS 30 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 2jt4A9 LYS 30 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2jt4A9 LYS 30 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.85 2jt4A9 VAL 31 H -0.05 0.64 0.36 -0.55 8.24 8.63 2jt4A9 VAL 31 HA -0.07 0.26 1.16 -0.75 4.13 4.72 2jt4A9 VAL 31 HB 0.06 0.01 -0.13 -0.04 2.12 2.02 2jt4A9 VAL 31 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.57 2jt4A9 VAL 31 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.73 2jt4A9 TYR 32 H 0.01 0.76 0.36 -0.55 8.29 8.87 2jt4A9 TYR 32 HA 0.03 0.16 0.92 -0.75 4.56 4.92 2jt4A9 TYR 32 HB2 0.03 -0.05 0.10 -0.04 3.06 3.10 2jt4A9 TYR 32 HB3 0.02 0.07 -0.05 -0.04 2.98 2.98 2jt4A9 TYR 32 HD2 0.02 0.06 -0.05 -0.04 7.15 7.14 2jt4A9 TYR 32 HE2 0.01 0.04 -0.03 -0.04 6.85 6.84 2jt4A9 ILE 33 H 0.17 0.92 0.18 -0.55 8.25 8.97 2jt4A9 ILE 33 HA 0.12 0.18 0.92 -0.75 4.18 4.64 2jt4A9 ILE 33 HB 0.03 -0.09 -0.07 -0.04 1.89 1.72 2jt4A9 ILE 33 HG12 0.15 0.02 -0.35 -0.04 1.49 1.27 2jt4A9 ILE 33 HG13 0.10 -0.04 -0.54 -0.04 1.21 0.68 2jt4A9 ILE 33 HG23 -0.05 -0.00 -0.27 -0.04 0.93 0.57 2jt4A9 ILE 33 HD13 0.07 0.01 -0.29 -0.04 0.88 0.63 2jt4A9 LEU 34 H 0.08 0.60 0.15 -0.55 8.37 8.65 2jt4A9 LEU 34 HA 0.01 0.13 0.56 -0.75 4.35 4.30 2jt4A9 LEU 34 HB2 0.05 -0.10 0.09 -0.04 1.64 1.64 2jt4A9 LEU 34 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 2jt4A9 LEU 34 HG 0.04 0.01 -0.14 -0.04 1.64 1.52 2jt4A9 LEU 34 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 2jt4A9 LEU 34 HD23 0.10 -0.04 -0.42 -0.04 0.89 0.50 2jt4A9 ASP 35 H 0.03 0.21 0.18 -0.55 8.40 8.27 2jt4A9 ASP 35 HA -0.09 0.24 0.85 -0.75 4.63 4.88 2jt4A9 ASP 35 HB2 -0.01 0.12 -0.08 -0.04 2.71 2.70 2jt4A9 ASP 35 HB3 0.01 -0.08 0.22 -0.04 2.70 2.81 2jt4A9 ASP 36 H -0.28 0.32 0.02 -0.55 8.40 7.91 2jt4A9 ASP 36 HA -0.92 0.10 0.67 -0.75 4.63 3.73 2jt4A9 ASP 36 HB2 -1.86 0.08 0.17 -0.04 2.71 1.07 2jt4A9 ASP 36 HB3 -0.78 0.02 -0.02 -0.04 2.70 1.87 2jt4A9 LYS 37 H -0.23 0.02 -0.42 -0.55 8.42 7.23 2jt4A9 LYS 37 HA -0.10 0.18 0.53 -0.75 4.32 4.19 2jt4A9 LYS 37 HB2 -0.05 0.03 0.17 -0.04 1.87 1.97 2jt4A9 LYS 37 HB3 -0.17 0.14 -0.07 -0.04 1.79 1.64 2jt4A9 LYS 37 HG2 -0.16 -0.14 -0.11 -0.04 1.46 1.01 2jt4A9 LYS 37 HG3 -0.07 0.04 -0.13 -0.04 1.46 1.26 2jt4A9 LYS 37 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 2jt4A9 LYS 37 HD3 -0.10 0.04 -0.05 -0.04 1.68 1.53 2jt4A9 LYS 37 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2jt4A9 LYS 37 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2jt4A9 LYS 38 H -0.00 0.16 -0.05 -0.55 8.42 7.97 2jt4A9 LYS 38 HA 0.03 0.11 0.29 -0.75 4.32 3.99 2jt4A9 LYS 38 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 2jt4A9 LYS 38 HB3 0.14 0.06 0.16 -0.04 1.79 2.10 2jt4A9 LYS 38 HG2 0.07 0.00 -0.06 -0.04 1.46 1.43 2jt4A9 LYS 38 HG3 0.06 0.04 -0.15 -0.04 1.46 1.37 2jt4A9 LYS 38 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2jt4A9 LYS 38 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2jt4A9 LYS 38 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 2jt4A9 LYS 38 HE3 0.03 0.03 0.09 -0.04 2.99 3.09 2jt4A9 SER 39 H 0.23 0.34 0.02 -0.55 8.46 8.50 2jt4A9 SER 39 HA 0.11 0.28 0.87 -0.75 4.49 4.99 2jt4A9 SER 39 HB2 0.27 0.02 0.08 -0.04 3.95 4.28 2jt4A9 SER 39 HB3 0.14 -0.02 0.18 -0.04 3.93 4.19 2jt4A9 LYS 40 H 0.19 0.07 -0.48 -0.55 8.42 7.65 2jt4A9 LYS 40 HA 0.23 0.08 0.28 -0.75 4.32 4.15 2jt4A9 LYS 40 HB2 0.10 0.05 -0.10 -0.04 1.87 1.88 2jt4A9 LYS 40 HB3 0.12 0.15 0.06 -0.04 1.79 2.09 2jt4A9 LYS 40 HG2 0.10 -0.01 -0.17 -0.04 1.46 1.33 2jt4A9 LYS 40 HG3 0.12 0.01 -0.04 -0.04 1.46 1.51 2jt4A9 LYS 40 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.68 2jt4A9 LYS 40 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 2jt4A9 LYS 40 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2jt4A9 LYS 40 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 2jt4A9 ASP 41 H 0.18 0.76 0.29 -0.55 8.40 9.09 2jt4A9 ASP 41 HA -0.08 0.08 0.50 -0.75 4.63 4.37 2jt4A9 ASP 41 HB2 0.31 0.04 0.08 -0.04 2.71 3.10 2jt4A9 ASP 41 HB3 -0.09 -0.05 0.08 -0.04 2.70 2.60 2jt4A9 TRP 42 H 0.33 0.12 -0.40 -0.55 7.97 7.48 2jt4A9 TRP 42 HA -0.21 0.30 0.91 -0.75 4.62 4.87 2jt4A9 TRP 42 HB2 0.01 -0.04 -0.02 -0.04 3.23 3.14 2jt4A9 TRP 42 HB3 -0.04 0.03 -0.11 -0.04 3.23 3.07 2jt4A9 TRP 42 HD1 -0.04 -0.03 -0.16 -0.04 7.22 6.95 2jt4A9 TRP 42 HE1 -0.06 0.02 -0.09 -0.04 10.20 10.03 2jt4A9 TRP 42 HE3 -0.17 -0.02 -0.56 -0.04 7.59 6.79 2jt4A9 TRP 42 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 2jt4A9 TRP 42 HZ3 -0.25 0.08 -0.15 -0.04 7.13 6.77 2jt4A9 TRP 42 HH2 0.09 0.01 -0.05 -0.04 7.19 7.19 2jt4A9 TRP 43 H 0.10 0.79 0.26 -0.55 7.97 8.58 2jt4A9 TRP 43 HA 0.06 0.06 0.93 -0.75 4.62 4.91 2jt4A9 TRP 43 HB2 -0.01 0.03 -0.12 -0.04 3.23 3.09 2jt4A9 TRP 43 HB3 0.01 0.02 0.04 -0.04 3.23 3.26 2jt4A9 TRP 43 HD1 0.02 -0.07 -0.98 -0.04 7.22 6.15 2jt4A9 TRP 43 HE1 -0.03 0.26 -0.07 -0.04 10.20 10.31 2jt4A9 TRP 43 HE3 -0.02 -0.05 -0.12 -0.04 7.59 7.37 2jt4A9 TRP 43 HZ2 -0.06 -0.00 0.03 -0.04 7.44 7.36 2jt4A9 TRP 43 HZ3 -0.04 0.08 -0.01 -0.04 7.13 7.12 2jt4A9 TRP 43 HH2 -0.10 0.01 0.01 -0.04 7.19 7.07 2jt4A9 MET 44 H 0.20 0.61 0.31 -0.55 8.47 9.05 2jt4A9 MET 44 HA 0.15 0.37 0.92 -0.75 4.52 5.20 2jt4A9 MET 44 HB2 0.07 -0.49 0.30 -0.04 2.15 1.99 2jt4A9 MET 44 HB3 0.08 0.10 0.04 -0.04 2.03 2.21 2jt4A9 MET 44 HG2 0.11 -0.05 0.03 -0.04 2.63 2.68 2jt4A9 MET 44 HG3 0.05 0.01 0.04 -0.04 2.56 2.62 2jt4A9 MET 44 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 2jt4A9 CYS 45 H 0.13 0.74 0.35 -0.55 8.50 9.17 2jt4A9 CYS 45 HA 0.13 0.26 0.94 -0.75 4.58 5.16 2jt4A9 CYS 45 HB2 0.12 -0.02 -0.12 -0.04 2.97 2.92 2jt4A9 CYS 45 HB3 0.12 -0.01 -0.06 -0.04 2.97 2.98 2jt4A9 GLN 46 H 0.14 0.53 0.26 -0.55 8.47 8.86 2jt4A9 GLN 46 HA 0.10 0.36 1.06 -0.75 4.36 5.13 2jt4A9 GLN 46 HB2 0.12 -0.01 -0.22 -0.04 2.15 2.00 2jt4A9 GLN 46 HB3 0.25 -0.09 -0.00 -0.04 2.02 2.14 2jt4A9 GLN 46 HG2 0.18 0.03 -0.60 -0.04 2.40 1.97 2jt4A9 GLN 46 HG3 0.10 0.13 -0.68 -0.04 2.39 1.90 2jt4A9 GLN 46 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2jt4A9 GLN 46 HE22 0.08 -0.06 -0.13 -0.04 7.69 7.52 2jt4A9 LEU 47 H 0.07 0.86 0.23 -0.55 8.37 8.99 2jt4A9 LEU 47 HA 0.01 0.17 0.72 -0.75 4.35 4.50 2jt4A9 LEU 47 HB2 0.05 -0.13 0.26 -0.04 1.64 1.77 2jt4A9 LEU 47 HB3 0.03 -0.10 0.14 -0.04 1.64 1.66 2jt4A9 LEU 47 HG 0.06 0.12 0.04 -0.04 1.64 1.82 2jt4A9 LEU 47 HD13 0.05 0.04 0.07 -0.04 0.93 1.05 2jt4A9 LEU 47 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 2jt4A9 VAL 48 H -0.10 0.66 0.43 -0.55 8.24 8.68 2jt4A9 VAL 48 HA 0.00 0.08 0.23 -0.75 4.13 3.69 2jt4A9 VAL 48 HB -0.14 -0.04 0.13 -0.04 2.12 2.02 2jt4A9 VAL 48 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.79 2jt4A9 VAL 48 HG23 -0.81 0.05 -0.16 -0.04 0.95 -0.01 2jt4A9 ASP 49 H -0.01 0.02 -0.15 -0.55 8.40 7.72 2jt4A9 ASP 49 HA 0.02 0.13 0.33 -0.75 4.63 4.35 2jt4A9 ASP 49 HB2 0.00 0.00 0.11 -0.04 2.71 2.78 2jt4A9 ASP 49 HB3 0.01 -0.09 0.13 -0.04 2.70 2.71 2jt4A9 SER 50 H 0.03 -0.02 -0.06 -0.55 8.46 7.85 2jt4A9 SER 50 HA 0.03 0.19 0.50 -0.75 4.49 4.45 2jt4A9 SER 50 HB2 0.03 -0.01 0.08 -0.04 3.95 4.00 2jt4A9 SER 50 HB3 0.03 -0.11 0.11 -0.04 3.93 3.93 2jt4A9 GLY 51 H 0.06 0.39 -0.10 -0.55 8.43 8.23 2jt4A9 GLY 51 HA2 0.09 0.06 0.21 -0.51 4.01 3.86 2jt4A9 GLY 51 HA3 0.05 0.17 0.72 -0.51 4.01 4.45 2jt4A9 LYS 52 H 0.05 -0.06 -0.16 -0.55 8.42 7.70 2jt4A9 LYS 52 HA 0.05 0.10 0.46 -0.75 4.32 4.17 2jt4A9 LYS 52 HB2 0.05 -0.12 0.16 -0.04 1.87 1.92 2jt4A9 LYS 52 HB3 0.05 0.09 0.01 -0.04 1.79 1.90 2jt4A9 LYS 52 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 2jt4A9 LYS 52 HG3 0.04 -0.07 -0.04 -0.04 1.46 1.35 2jt4A9 LYS 52 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 2jt4A9 LYS 52 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 2jt4A9 LYS 52 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2jt4A9 LYS 52 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 2jt4A9 SER 53 H 0.05 0.21 0.29 -0.55 8.46 8.47 2jt4A9 SER 53 HA 0.08 0.28 1.21 -0.75 4.49 5.31 2jt4A9 SER 53 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.90 2jt4A9 SER 53 HB3 0.08 -0.04 -0.09 -0.04 3.93 3.83 2jt4A9 GLY 54 H 0.09 0.63 0.36 -0.55 8.43 8.97 2jt4A9 GLY 54 HA2 0.06 0.07 0.43 -0.51 4.01 4.06 2jt4A9 GLY 54 HA3 0.08 0.12 0.19 -0.51 4.01 3.89 2jt4A9 LEU 55 H 0.09 0.88 0.37 -0.55 8.37 9.16 2jt4A9 LEU 55 HA 0.20 0.40 0.79 -0.75 4.35 4.98 2jt4A9 LEU 55 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 2jt4A9 LEU 55 HB3 0.30 -0.06 -0.12 -0.04 1.64 1.73 2jt4A9 LEU 55 HG -0.05 -0.05 -0.11 -0.04 1.64 1.39 2jt4A9 LEU 55 HD13 0.18 0.01 -0.30 -0.04 0.93 0.78 2jt4A9 LEU 55 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2jt4A9 VAL 56 H 0.19 0.64 0.36 -0.55 8.24 8.88 2jt4A9 VAL 56 HA -0.21 0.17 0.82 -0.75 4.13 4.16 2jt4A9 VAL 56 HB -0.27 0.04 -0.01 -0.04 2.12 1.84 2jt4A9 VAL 56 HG13 0.06 0.03 -0.29 -0.04 0.97 0.73 2jt4A9 VAL 56 HG23 0.02 0.01 -0.24 -0.04 0.95 0.71 2jt4A9 PRO 57 HA -1.43 0.20 0.59 -0.51 4.44 3.29 2jt4A9 PRO 57 HB2 -1.16 -0.05 -0.06 -0.04 2.28 0.96 2jt4A9 PRO 57 HB3 -1.17 0.07 0.08 -0.04 2.02 0.96 2jt4A9 PRO 57 HG2 -2.52 0.05 0.02 -0.04 2.03 -0.48 2jt4A9 PRO 57 HG3 -1.90 0.06 0.03 -0.04 2.03 0.18 2jt4A9 PRO 57 HD2 -1.37 0.10 0.14 -0.04 3.68 2.50 2jt4A9 PRO 57 HD3 -1.53 0.18 0.18 -0.04 3.65 2.43 2jt4A9 ALA 58 H -0.91 0.51 0.29 -0.55 8.40 7.73 2jt4A9 ALA 58 HA -2.45 0.06 0.27 -0.75 4.34 1.47 2jt4A9 ALA 58 HB3 -0.73 0.04 0.10 -0.04 1.41 0.78 2jt4A9 GLN 59 H -0.35 0.09 -0.15 -0.55 8.47 7.52 2jt4A9 GLN 59 HA -0.12 0.15 0.24 -0.75 4.36 3.87 2jt4A9 GLN 59 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.08 2jt4A9 GLN 59 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 2jt4A9 GLN 59 HG2 -0.05 0.01 0.02 -0.04 2.40 2.35 2jt4A9 GLN 59 HG3 -0.05 0.05 -0.00 -0.04 2.39 2.35 2jt4A9 GLN 59 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 2jt4A9 GLN 59 HE22 -0.17 0.01 0.04 -0.04 7.69 7.53 2jt4A9 PHE 60 H -0.11 0.34 -1.04 -0.55 8.34 6.98 2jt4A9 PHE 60 HA 0.06 0.08 0.85 -0.75 4.62 4.85 2jt4A9 PHE 60 HB2 -0.28 0.34 -0.01 -0.04 3.15 3.16 2jt4A9 PHE 60 HB3 -0.08 -0.07 -0.05 -0.04 3.06 2.83 2jt4A9 PHE 60 HD2 -0.11 -0.06 -0.35 -0.04 7.28 6.73 2jt4A9 PHE 60 HE2 -0.05 0.00 -0.24 -0.04 7.38 7.05 2jt4A9 PHE 60 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 2jt4A9 ILE 61 H -0.10 0.37 -0.02 -0.55 8.25 7.94 2jt4A9 ILE 61 HA 0.06 0.09 0.45 -0.75 4.18 4.03 2jt4A9 ILE 61 HB 0.32 0.05 0.03 -0.04 1.89 2.24 2jt4A9 ILE 61 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 2jt4A9 ILE 61 HG13 0.20 -0.02 -0.23 -0.04 1.21 1.12 2jt4A9 ILE 61 HG23 0.17 0.01 -0.37 -0.04 0.93 0.70 2jt4A9 ILE 61 HD13 0.08 -0.00 -0.37 -0.04 0.88 0.56 2jt4A9 GLU 62 H 0.02 0.66 0.23 -0.55 8.60 8.96 2jt4A9 GLU 62 HA 0.03 0.11 0.53 -0.75 4.29 4.20 2jt4A9 GLU 62 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.13 2jt4A9 GLU 62 HB3 0.00 -0.02 0.23 -0.04 1.99 2.16 2jt4A9 GLU 62 HG2 0.02 0.08 -0.40 -0.04 2.34 2.00 2jt4A9 GLU 62 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2jt4A9 PRO 63 HA 0.05 0.13 0.75 -0.51 4.44 4.86 2jt4A9 PRO 63 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 2jt4A9 PRO 63 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 2jt4A9 PRO 63 HG2 0.07 0.02 0.05 -0.04 2.03 2.12 2jt4A9 PRO 63 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2jt4A9 PRO 63 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2jt4A9 PRO 63 HD3 0.05 0.23 0.27 -0.04 3.65 4.16 2jt4A9 VAL 64 H 0.03 0.33 0.23 -0.55 8.24 8.28 2jt4A9 VAL 64 HA 0.02 0.16 0.50 -0.75 4.13 4.05 2jt4A9 VAL 64 HB 0.02 0.01 0.03 -0.04 2.12 2.14 2jt4A9 VAL 64 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2jt4A9 VAL 64 HG23 0.03 0.09 -0.05 -0.04 0.95 0.98 2jt4A9 ARG 65 H 0.03 -0.02 -0.20 -0.55 8.46 7.72 2jt4A9 ARG 65 HA 0.02 0.24 0.79 -0.75 4.34 4.64 2jt4A9 ARG 65 HB2 0.02 0.03 -0.15 -0.04 1.90 1.76 2jt4A9 ARG 65 HB3 0.02 -0.24 0.20 -0.04 1.80 1.74 2jt4A9 ARG 65 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.57 2jt4A9 ARG 65 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 2jt4A9 ARG 65 HD2 0.01 0.01 -0.01 -0.04 3.22 3.20 2jt4A9 ARG 65 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 2jt4A9 ASP 66 H 0.01 0.14 0.16 -0.55 8.40 8.16 2jt4A9 ASP 66 HA 0.04 0.27 0.82 -0.75 4.63 5.00 2jt4A9 ASP 66 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 2jt4A9 ASP 66 HB3 0.02 0.09 -0.23 -0.04 2.70 2.54 2jt4A9 LYS 67 H 0.01 0.24 0.02 -0.55 8.42 8.13 2jt4A9 LYS 67 HA -0.01 0.07 0.33 -0.75 4.32 3.95 2jt4A9 LYS 67 HB2 -0.02 -0.02 -0.46 -0.04 1.87 1.33 2jt4A9 LYS 67 HB3 -0.05 0.06 0.09 -0.04 1.79 1.85 2jt4A9 LYS 67 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.40 2jt4A9 LYS 67 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2jt4A9 LYS 67 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 2jt4A9 LYS 67 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.64 2jt4A9 LYS 67 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2jt4A9 LYS 67 HE3 -0.01 -0.05 0.08 -0.04 2.99 2.97 2jt4A9 LYS 68 H -0.02 0.57 -0.26 -0.55 8.42 8.16 2jt4A9 LYS 68 HA -0.12 0.09 0.39 -0.75 4.32 3.93 2jt4A9 LYS 68 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.82 2jt4A9 LYS 68 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2jt4A9 LYS 68 HG2 -0.12 0.00 -0.20 -0.04 1.46 1.11 2jt4A9 LYS 68 HG3 -0.30 -0.01 0.04 -0.04 1.46 1.15 2jt4A9 LYS 68 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2jt4A9 LYS 68 HD3 0.45 0.05 -0.02 -0.04 1.68 2.12 2jt4A9 LYS 68 HE2 -0.15 -0.07 -0.05 -0.04 2.99 2.68 2jt4A9 LYS 68 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2jt4A9 HIS 69 H 0.09 0.05 -0.31 -0.55 8.41 7.68 2jt4A9 HIS 69 HA 0.03 0.23 0.90 -0.75 4.63 5.03 2jt4A9 HIS 69 HB2 0.03 -0.01 0.05 -0.04 3.26 3.28 2jt4A9 HIS 69 HB3 0.02 0.00 0.09 -0.04 3.20 3.27 2jt4A9 HIS 69 HD2 0.04 0.03 0.00 -0.04 6.97 7.00 2jt4A9 HIS 69 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.72 2jt4A9 THR 70 H 0.11 0.36 -0.18 -0.55 8.28 8.02 2jt4A9 THR 70 HA 0.03 0.13 0.69 -0.75 4.39 4.49 2jt4A9 THR 70 HB 0.02 0.06 0.13 -0.04 4.32 4.49 2jt4A9 THR 70 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.15 2jt4A9 GLU 71 H -0.00 0.23 -0.13 -0.55 8.60 8.15 2jt4A9 GLU 71 HA 0.02 0.28 0.74 -0.75 4.29 4.58 2jt4A9 GLU 71 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 2jt4A9 GLU 71 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 2jt4A9 GLU 71 HG2 0.06 0.07 -0.11 -0.04 2.34 2.32 2jt4A9 GLU 71 HG3 0.06 -0.12 -0.30 -0.04 2.34 1.93