============================================================================= 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 -1.558 -1.036 -7.825 -99.200 -91.000 PHE 15 1.000 -1.989 -4.241 2.789 -99.200 -91.000 TYR 32 0.840 -20.224 -3.620 -0.578 -99.200 -91.000 TRP 42 1.040 -2.637 2.678 6.622 -99.200 -91.000 TRP6 42 1.020 -2.689 0.323 6.612 -99.200 -91.000 TRP 43 1.040 -8.743 5.243 1.974 -99.200 -91.000 TRP6 43 1.020 -9.559 5.304 -0.236 -99.200 -91.000 PHE 60 1.000 -1.664 -1.668 -2.010 -99.200 -91.000 HIS 69 0.900 -14.065 16.850 -11.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt4A6 MET 1 HA -0.01 -0.14 0.19 -0.75 4.52 3.81 2jt4A6 MET 1 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2jt4A6 MET 1 HB3 -0.01 0.02 -0.04 -0.04 2.03 1.96 2jt4A6 MET 1 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 2jt4A6 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.54 2jt4A6 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 2jt4A6 ALA 2 H -0.01 -0.10 0.08 -0.55 8.40 7.83 2jt4A6 ALA 2 HA -0.02 0.24 0.74 -0.75 4.34 4.55 2jt4A6 ALA 2 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 2jt4A6 SER 3 H -0.01 -0.07 0.10 -0.55 8.46 7.93 2jt4A6 SER 3 HA -0.01 -0.06 0.38 -0.75 4.49 4.04 2jt4A6 SER 3 HB2 -0.01 -0.06 -0.07 -0.04 3.95 3.76 2jt4A6 SER 3 HB3 -0.01 0.20 0.11 -0.04 3.93 4.19 2jt4A6 LYS 4 H -0.01 -0.01 0.02 -0.55 8.42 7.86 2jt4A6 LYS 4 HA -0.02 -0.07 0.37 -0.75 4.32 3.85 2jt4A6 LYS 4 HB2 -0.02 -0.09 -0.06 -0.04 1.87 1.66 2jt4A6 LYS 4 HB3 -0.02 0.27 0.17 -0.04 1.79 2.18 2jt4A6 LYS 4 HG2 -0.02 0.11 -0.14 -0.04 1.46 1.37 2jt4A6 LYS 4 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 2jt4A6 LYS 4 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2jt4A6 LYS 4 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.57 2jt4A6 LYS 4 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2jt4A6 LYS 4 HE3 -0.02 0.07 0.04 -0.04 2.99 3.04 2jt4A6 SER 5 H -0.02 -0.02 0.03 -0.55 8.46 7.90 2jt4A6 SER 5 HA -0.03 0.15 0.37 -0.75 4.49 4.23 2jt4A6 SER 5 HB2 -0.02 -0.08 0.03 -0.04 3.95 3.84 2jt4A6 SER 5 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.85 2jt4A6 LYS 6 H -0.04 0.09 0.15 -0.55 8.42 8.06 2jt4A6 LYS 6 HA -0.02 0.16 0.65 -0.75 4.32 4.35 2jt4A6 LYS 6 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 2jt4A6 LYS 6 HB3 -0.06 0.04 0.09 -0.04 1.79 1.81 2jt4A6 LYS 6 HG2 -0.03 -0.00 -0.22 -0.04 1.46 1.17 2jt4A6 LYS 6 HG3 -0.27 -0.01 -0.05 -0.04 1.46 1.08 2jt4A6 LYS 6 HD2 -0.07 -0.14 0.17 -0.04 1.69 1.61 2jt4A6 LYS 6 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 2jt4A6 LYS 6 HE2 -0.20 -0.00 0.01 -0.04 2.99 2.76 2jt4A6 LYS 6 HE3 -0.09 0.06 0.07 -0.04 2.99 2.99 2jt4A6 LYS 7 H -0.00 0.40 0.21 -0.55 8.42 8.47 2jt4A6 LYS 7 HA 0.02 0.12 0.63 -0.75 4.32 4.34 2jt4A6 LYS 7 HB2 -0.05 0.03 0.08 -0.04 1.87 1.89 2jt4A6 LYS 7 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2jt4A6 LYS 7 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.36 2jt4A6 LYS 7 HG3 -0.05 0.10 0.04 -0.04 1.46 1.51 2jt4A6 LYS 7 HD2 -0.17 -0.06 -0.06 -0.04 1.69 1.36 2jt4A6 LYS 7 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2jt4A6 LYS 7 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 2jt4A6 LYS 7 HE3 -0.09 0.05 -0.00 -0.04 2.99 2.91 2jt4A6 ARG 8 H 0.05 0.17 0.19 -0.55 8.46 8.31 2jt4A6 ARG 8 HA 0.11 0.21 1.15 -0.75 4.34 5.06 2jt4A6 ARG 8 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 2jt4A6 ARG 8 HB3 0.04 0.06 0.04 -0.04 1.80 1.90 2jt4A6 ARG 8 HG2 0.41 0.04 -0.09 -0.04 1.67 1.99 2jt4A6 ARG 8 HG3 0.18 0.04 -0.41 -0.04 1.67 1.44 2jt4A6 ARG 8 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.21 2jt4A6 ARG 8 HD3 0.13 -0.00 -0.04 -0.04 3.22 3.26 2jt4A6 GLY 9 H -0.00 0.82 0.41 -0.55 8.43 9.11 2jt4A6 GLY 9 HA2 0.05 0.02 0.80 -0.51 4.01 4.36 2jt4A6 GLY 9 HA3 0.09 -0.01 0.15 -0.51 4.01 3.74 2jt4A6 ILE 10 H 0.04 0.65 0.24 -0.55 8.25 8.62 2jt4A6 ILE 10 HA -0.02 0.10 0.98 -0.75 4.18 4.49 2jt4A6 ILE 10 HB -0.02 0.01 0.05 -0.04 1.89 1.90 2jt4A6 ILE 10 HG12 -0.04 -0.01 -0.02 -0.04 1.49 1.39 2jt4A6 ILE 10 HG13 -0.02 -0.10 -0.39 -0.04 1.21 0.66 2jt4A6 ILE 10 HG23 -0.03 0.06 -0.24 -0.04 0.93 0.68 2jt4A6 ILE 10 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 2jt4A6 VAL 11 H 0.00 0.49 0.18 -0.55 8.24 8.37 2jt4A6 VAL 11 HA 0.03 0.26 0.79 -0.75 4.13 4.45 2jt4A6 VAL 11 HB 0.05 -0.04 -0.05 -0.04 2.12 2.04 2jt4A6 VAL 11 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 2jt4A6 VAL 11 HG23 0.12 -0.04 -0.26 -0.04 0.95 0.73 2jt4A6 GLN 12 H -0.02 0.76 0.39 -0.55 8.47 9.06 2jt4A6 GLN 12 HA -0.18 0.09 0.59 -0.75 4.36 4.11 2jt4A6 GLN 12 HB2 -0.31 0.04 0.02 -0.04 2.15 1.86 2jt4A6 GLN 12 HB3 -0.46 -0.02 0.03 -0.04 2.02 1.52 2jt4A6 GLN 12 HG2 -0.07 0.09 -0.01 -0.04 2.40 2.37 2jt4A6 GLN 12 HG3 -0.12 0.00 -0.08 -0.04 2.39 2.16 2jt4A6 GLN 12 HE21 -0.03 0.18 -0.03 -0.04 6.97 7.05 2jt4A6 GLN 12 HE22 -0.05 -0.03 -0.12 -0.04 7.69 7.45 2jt4A6 TYR 13 H 0.03 0.16 0.16 -0.55 8.29 8.09 2jt4A6 TYR 13 HA -0.09 0.22 0.98 -0.75 4.56 4.92 2jt4A6 TYR 13 HB2 -1.02 -0.02 0.01 -0.04 3.06 1.99 2jt4A6 TYR 13 HB3 -0.46 0.03 0.04 -0.04 2.98 2.55 2jt4A6 TYR 13 HD2 -0.34 0.02 0.07 -0.04 7.15 6.87 2jt4A6 TYR 13 HE2 -0.18 0.01 -0.00 -0.04 6.85 6.64 2jt4A6 ASP 14 H 0.20 0.16 0.16 -0.55 8.40 8.37 2jt4A6 ASP 14 HA 0.19 0.07 0.66 -0.75 4.63 4.80 2jt4A6 ASP 14 HB2 0.10 0.00 0.15 -0.04 2.71 2.92 2jt4A6 ASP 14 HB3 0.14 0.01 0.17 -0.04 2.70 2.97 2jt4A6 PHE 15 H 0.25 0.70 0.30 -0.55 8.34 9.04 2jt4A6 PHE 15 HA 0.04 0.15 0.96 -0.75 4.62 5.02 2jt4A6 PHE 15 HB2 -0.59 0.02 -0.11 -0.04 3.15 2.43 2jt4A6 PHE 15 HB3 -0.13 -0.03 0.21 -0.04 3.06 3.08 2jt4A6 PHE 15 HD2 -0.35 0.09 0.04 -0.04 7.28 7.02 2jt4A6 PHE 15 HE2 -0.08 -0.04 -0.04 -0.04 7.38 7.17 2jt4A6 PHE 15 HZ 0.19 -0.08 -0.03 -0.04 7.32 7.36 2jt4A6 MET 16 H -0.25 0.19 0.07 -0.55 8.47 7.93 2jt4A6 MET 16 HA -0.23 0.09 0.89 -0.75 4.52 4.51 2jt4A6 MET 16 HB2 -0.14 0.09 0.02 -0.04 2.15 2.08 2jt4A6 MET 16 HB3 -0.10 -0.00 0.03 -0.04 2.03 1.92 2jt4A6 MET 16 HG2 -0.12 -0.03 0.10 -0.04 2.63 2.54 2jt4A6 MET 16 HG3 -0.20 0.00 -0.02 -0.04 2.56 2.31 2jt4A6 MET 16 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.95 2jt4A6 ALA 17 H -0.24 0.12 0.12 -0.55 8.40 7.86 2jt4A6 ALA 17 HA -0.39 0.12 0.65 -0.75 4.34 3.96 2jt4A6 ALA 17 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 2jt4A6 GLU 18 H -0.02 0.04 0.19 -0.55 8.60 8.26 2jt4A6 GLU 18 HA -0.04 0.26 0.89 -0.75 4.29 4.64 2jt4A6 GLU 18 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 2jt4A6 GLU 18 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 2jt4A6 GLU 18 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 2jt4A6 GLU 18 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 2jt4A6 SER 19 H 0.02 -0.07 0.15 -0.55 8.46 8.02 2jt4A6 SER 19 HA 0.00 0.29 0.93 -0.75 4.49 4.95 2jt4A6 SER 19 HB2 0.01 -0.05 0.06 -0.04 3.95 3.94 2jt4A6 SER 19 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.97 2jt4A6 GLN 20 H 0.00 0.18 0.16 -0.55 8.47 8.26 2jt4A6 GLN 20 HA 0.02 0.16 0.34 -0.75 4.36 4.13 2jt4A6 GLN 20 HB2 0.01 0.07 0.08 -0.04 2.15 2.28 2jt4A6 GLN 20 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2jt4A6 GLN 20 HG2 0.00 -0.11 0.13 -0.04 2.40 2.37 2jt4A6 GLN 20 HG3 0.01 0.06 -0.14 -0.04 2.39 2.28 2jt4A6 GLN 20 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jt4A6 GLN 20 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 2jt4A6 ASP 21 H 0.01 -0.04 -0.12 -0.55 8.40 7.70 2jt4A6 ASP 21 HA 0.03 0.16 0.51 -0.75 4.63 4.58 2jt4A6 ASP 21 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.74 2jt4A6 ASP 21 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 2jt4A6 GLU 22 H 0.07 -0.02 -0.46 -0.55 8.60 7.64 2jt4A6 GLU 22 HA 0.27 0.14 0.62 -0.75 4.29 4.57 2jt4A6 GLU 22 HB2 0.17 0.06 0.03 -0.04 2.09 2.32 2jt4A6 GLU 22 HB3 0.50 0.06 0.09 -0.04 1.99 2.59 2jt4A6 GLU 22 HG2 0.29 0.08 -0.03 -0.04 2.34 2.64 2jt4A6 GLU 22 HG3 0.09 -0.13 -0.00 -0.04 2.34 2.26 2jt4A6 LEU 23 H 0.33 0.49 0.11 -0.55 8.37 8.75 2jt4A6 LEU 23 HA 0.12 0.20 0.83 -0.75 4.35 4.74 2jt4A6 LEU 23 HB2 0.13 -0.05 -0.29 -0.04 1.64 1.38 2jt4A6 LEU 23 HB3 0.14 -0.01 -0.17 -0.04 1.64 1.56 2jt4A6 LEU 23 HG 0.10 0.00 -0.48 -0.04 1.64 1.23 2jt4A6 LEU 23 HD13 0.07 -0.00 -0.21 -0.04 0.93 0.74 2jt4A6 LEU 23 HD23 0.08 -0.03 -0.18 -0.04 0.89 0.72 2jt4A6 THR 24 H 0.07 0.19 -0.01 -0.55 8.28 7.98 2jt4A6 THR 24 HA 0.00 0.20 0.66 -0.75 4.39 4.51 2jt4A6 THR 24 HB 0.01 0.01 0.19 -0.04 4.32 4.49 2jt4A6 THR 24 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 2jt4A6 ILE 25 H 0.20 0.42 0.39 -0.55 8.25 8.71 2jt4A6 ILE 25 HA 0.08 0.11 0.80 -0.75 4.18 4.41 2jt4A6 ILE 25 HB 0.10 -0.01 -0.10 -0.04 1.89 1.83 2jt4A6 ILE 25 HG12 0.29 0.13 0.22 -0.04 1.49 2.09 2jt4A6 ILE 25 HG13 0.23 -0.06 0.08 -0.04 1.21 1.42 2jt4A6 ILE 25 HG23 0.10 0.04 -0.24 -0.04 0.93 0.78 2jt4A6 ILE 25 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2jt4A6 LYS 26 H 0.06 0.16 0.12 -0.55 8.42 8.21 2jt4A6 LYS 26 HA 0.07 0.08 0.93 -0.75 4.32 4.66 2jt4A6 LYS 26 HB2 0.03 0.01 -0.04 -0.04 1.87 1.84 2jt4A6 LYS 26 HB3 0.03 -0.02 0.08 -0.04 1.79 1.83 2jt4A6 LYS 26 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 2jt4A6 LYS 26 HG3 0.02 0.19 -0.17 -0.04 1.46 1.46 2jt4A6 LYS 26 HD2 0.02 0.02 -0.00 -0.04 1.69 1.70 2jt4A6 LYS 26 HD3 0.05 -0.13 0.11 -0.04 1.68 1.66 2jt4A6 LYS 26 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 2jt4A6 LYS 26 HE3 0.03 -0.00 -0.11 -0.04 2.99 2.87 2jt4A6 SER 27 H 0.06 0.06 -0.06 -0.55 8.46 7.98 2jt4A6 SER 27 HA 0.02 0.11 -0.01 -0.75 4.49 3.84 2jt4A6 SER 27 HB2 -0.05 0.12 -0.16 -0.04 3.95 3.82 2jt4A6 SER 27 HB3 -0.01 -0.07 -0.62 -0.04 3.93 3.18 2jt4A6 GLY 28 H -0.02 0.78 0.31 -0.55 8.43 8.95 2jt4A6 GLY 28 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2jt4A6 GLY 28 HA3 -0.02 0.15 0.83 -0.51 4.01 4.46 2jt4A6 ASP 29 H -0.00 0.31 0.02 -0.55 8.40 8.18 2jt4A6 ASP 29 HA -0.02 0.12 0.71 -0.75 4.63 4.69 2jt4A6 ASP 29 HB2 0.01 0.09 0.09 -0.04 2.71 2.86 2jt4A6 ASP 29 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2jt4A6 LYS 30 H -0.04 0.09 0.26 -0.55 8.42 8.17 2jt4A6 LYS 30 HA -0.07 0.18 0.94 -0.75 4.32 4.63 2jt4A6 LYS 30 HB2 -0.07 0.05 0.13 -0.04 1.87 1.94 2jt4A6 LYS 30 HB3 -0.12 -0.10 0.19 -0.04 1.79 1.71 2jt4A6 LYS 30 HG2 -0.30 -0.01 -0.10 -0.04 1.46 1.01 2jt4A6 LYS 30 HG3 -0.11 0.15 0.14 -0.04 1.46 1.59 2jt4A6 LYS 30 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 2jt4A6 LYS 30 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 2jt4A6 LYS 30 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2jt4A6 LYS 30 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2jt4A6 VAL 31 H -0.10 0.77 0.38 -0.55 8.24 8.74 2jt4A6 VAL 31 HA -0.13 0.26 1.02 -0.75 4.13 4.53 2jt4A6 VAL 31 HB 0.04 -0.02 -0.22 -0.04 2.12 1.88 2jt4A6 VAL 31 HG13 0.02 -0.01 -0.41 -0.04 0.97 0.52 2jt4A6 VAL 31 HG23 0.04 -0.03 -0.35 -0.04 0.95 0.57 2jt4A6 TYR 32 H 0.01 0.87 0.32 -0.55 8.29 8.94 2jt4A6 TYR 32 HA 0.03 0.19 1.06 -0.75 4.56 5.08 2jt4A6 TYR 32 HB2 0.02 -0.03 0.14 -0.04 3.06 3.15 2jt4A6 TYR 32 HB3 0.01 0.07 -0.04 -0.04 2.98 2.97 2jt4A6 TYR 32 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 2jt4A6 TYR 32 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 2jt4A6 ILE 33 H 0.12 0.62 0.03 -0.55 8.25 8.47 2jt4A6 ILE 33 HA 0.08 0.18 0.67 -0.75 4.18 4.35 2jt4A6 ILE 33 HB -0.04 -0.08 -0.04 -0.04 1.89 1.69 2jt4A6 ILE 33 HG12 0.17 0.02 -0.30 -0.04 1.49 1.33 2jt4A6 ILE 33 HG13 0.09 -0.01 -0.38 -0.04 1.21 0.86 2jt4A6 ILE 33 HG23 -0.23 -0.01 -0.33 -0.04 0.93 0.31 2jt4A6 ILE 33 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 2jt4A6 LEU 34 H 0.06 0.57 0.33 -0.55 8.37 8.79 2jt4A6 LEU 34 HA 0.01 0.07 0.48 -0.75 4.35 4.16 2jt4A6 LEU 34 HB2 0.04 -0.06 0.09 -0.04 1.64 1.66 2jt4A6 LEU 34 HB3 0.02 -0.00 0.01 -0.04 1.64 1.62 2jt4A6 LEU 34 HG 0.08 0.07 -0.10 -0.04 1.64 1.64 2jt4A6 LEU 34 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 2jt4A6 LEU 34 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2jt4A6 ASP 35 H -0.01 0.33 0.16 -0.55 8.40 8.33 2jt4A6 ASP 35 HA -0.11 0.18 0.47 -0.75 4.63 4.42 2jt4A6 ASP 35 HB2 -0.02 0.17 -0.17 -0.04 2.71 2.64 2jt4A6 ASP 35 HB3 -0.02 -0.09 0.03 -0.04 2.70 2.58 2jt4A6 ASP 36 H -0.26 0.20 0.14 -0.55 8.40 7.94 2jt4A6 ASP 36 HA -1.09 0.16 0.80 -0.75 4.63 3.75 2jt4A6 ASP 36 HB2 -1.54 0.09 0.08 -0.04 2.71 1.30 2jt4A6 ASP 36 HB3 -0.93 0.01 -0.06 -0.04 2.70 1.68 2jt4A6 LYS 37 H -0.15 -0.01 0.05 -0.55 8.42 7.75 2jt4A6 LYS 37 HA 0.03 0.19 0.96 -0.75 4.32 4.75 2jt4A6 LYS 37 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 2jt4A6 LYS 37 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 2jt4A6 LYS 37 HG2 0.03 0.13 -0.02 -0.04 1.46 1.56 2jt4A6 LYS 37 HG3 -0.16 -0.12 -0.51 -0.04 1.46 0.63 2jt4A6 LYS 37 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2jt4A6 LYS 37 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2jt4A6 LYS 37 HE2 -0.09 -0.04 -0.05 -0.04 2.99 2.76 2jt4A6 LYS 37 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 2jt4A6 LYS 38 H -0.01 0.05 -0.04 -0.55 8.42 7.87 2jt4A6 LYS 38 HA 0.02 0.19 0.70 -0.75 4.32 4.48 2jt4A6 LYS 38 HB2 0.04 -0.05 0.06 -0.04 1.87 1.89 2jt4A6 LYS 38 HB3 0.04 0.08 -0.06 -0.04 1.79 1.81 2jt4A6 LYS 38 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.32 2jt4A6 LYS 38 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 2jt4A6 LYS 38 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jt4A6 LYS 38 HD3 0.01 0.04 0.08 -0.04 1.68 1.76 2jt4A6 LYS 38 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2jt4A6 LYS 38 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2jt4A6 SER 39 H 0.13 0.17 -0.03 -0.55 8.46 8.18 2jt4A6 SER 39 HA 0.09 0.27 0.83 -0.75 4.49 4.92 2jt4A6 SER 39 HB2 0.30 0.17 0.01 -0.04 3.95 4.39 2jt4A6 SER 39 HB3 0.14 -0.02 0.10 -0.04 3.93 4.11 2jt4A6 LYS 40 H 0.15 -0.13 -0.32 -0.55 8.42 7.56 2jt4A6 LYS 40 HA 0.17 0.08 0.46 -0.75 4.32 4.27 2jt4A6 LYS 40 HB2 0.09 0.06 -0.18 -0.04 1.87 1.80 2jt4A6 LYS 40 HB3 0.13 0.11 0.15 -0.04 1.79 2.14 2jt4A6 LYS 40 HG2 0.15 0.01 -0.23 -0.04 1.46 1.35 2jt4A6 LYS 40 HG3 0.11 -0.00 0.01 -0.04 1.46 1.53 2jt4A6 LYS 40 HD2 0.07 0.02 -0.03 -0.04 1.69 1.70 2jt4A6 LYS 40 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.71 2jt4A6 LYS 40 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 2jt4A6 LYS 40 HE3 0.07 0.00 -0.02 -0.04 2.99 3.00 2jt4A6 ASP 41 H 0.21 0.61 0.33 -0.55 8.40 9.00 2jt4A6 ASP 41 HA 0.10 0.11 0.57 -0.75 4.63 4.67 2jt4A6 ASP 41 HB2 0.24 0.06 0.10 -0.04 2.71 3.06 2jt4A6 ASP 41 HB3 0.08 -0.06 0.12 -0.04 2.70 2.79 2jt4A6 TRP 42 H 0.40 0.11 -0.56 -0.55 7.97 7.38 2jt4A6 TRP 42 HA -0.02 0.17 0.96 -0.75 4.62 4.97 2jt4A6 TRP 42 HB2 0.05 -0.04 -0.02 -0.04 3.23 3.18 2jt4A6 TRP 42 HB3 0.04 0.04 -0.14 -0.04 3.23 3.14 2jt4A6 TRP 42 HD1 -0.01 -0.04 -0.25 -0.04 7.22 6.87 2jt4A6 TRP 42 HE1 -0.03 0.01 -0.07 -0.04 10.20 10.07 2jt4A6 TRP 42 HE3 -0.03 0.01 -0.31 -0.04 7.59 7.22 2jt4A6 TRP 42 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.36 2jt4A6 TRP 42 HZ3 -0.00 0.17 -0.34 -0.04 7.13 6.92 2jt4A6 TRP 42 HH2 0.18 -0.02 -0.06 -0.04 7.19 7.24 2jt4A6 TRP 43 H 0.17 0.88 0.28 -0.55 7.97 8.75 2jt4A6 TRP 43 HA 0.06 0.11 0.77 -0.75 4.62 4.81 2jt4A6 TRP 43 HB2 -0.06 0.02 -0.12 -0.04 3.23 3.03 2jt4A6 TRP 43 HB3 0.01 0.01 -0.05 -0.04 3.23 3.15 2jt4A6 TRP 43 HD1 0.03 -0.15 -1.04 -0.04 7.22 6.02 2jt4A6 TRP 43 HE1 0.00 0.27 0.11 -0.04 10.20 10.54 2jt4A6 TRP 43 HE3 -0.01 -0.06 -0.17 -0.04 7.59 7.31 2jt4A6 TRP 43 HZ2 -0.00 -0.01 0.03 -0.04 7.44 7.42 2jt4A6 TRP 43 HZ3 -0.00 -0.05 -0.17 -0.04 7.13 6.87 2jt4A6 TRP 43 HH2 0.00 0.03 0.02 -0.04 7.19 7.20 2jt4A6 MET 44 H 0.15 0.68 0.31 -0.55 8.47 9.06 2jt4A6 MET 44 HA 0.16 0.33 1.04 -0.75 4.52 5.30 2jt4A6 MET 44 HB2 0.06 -0.26 0.24 -0.04 2.15 2.15 2jt4A6 MET 44 HB3 0.09 0.10 0.02 -0.04 2.03 2.19 2jt4A6 MET 44 HG2 0.12 0.05 -0.20 -0.04 2.63 2.56 2jt4A6 MET 44 HG3 0.08 -0.02 0.03 -0.04 2.56 2.61 2jt4A6 MET 44 HE3 0.05 0.02 -0.09 -0.04 2.10 2.05 2jt4A6 CYS 45 H 0.13 0.68 0.30 -0.55 8.50 9.07 2jt4A6 CYS 45 HA 0.12 0.31 1.09 -0.75 4.58 5.35 2jt4A6 CYS 45 HB2 0.11 0.02 -0.11 -0.04 2.97 2.95 2jt4A6 CYS 45 HB3 0.10 -0.03 -0.20 -0.04 2.97 2.80 2jt4A6 GLN 46 H 0.13 0.60 0.30 -0.55 8.47 8.95 2jt4A6 GLN 46 HA 0.09 0.35 1.00 -0.75 4.36 5.05 2jt4A6 GLN 46 HB2 0.10 -0.01 -0.09 -0.04 2.15 2.11 2jt4A6 GLN 46 HB3 0.20 -0.03 0.09 -0.04 2.02 2.24 2jt4A6 GLN 46 HG2 0.20 0.05 -0.51 -0.04 2.40 2.10 2jt4A6 GLN 46 HG3 0.10 0.11 -0.47 -0.04 2.39 2.09 2jt4A6 GLN 46 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 2jt4A6 GLN 46 HE22 0.15 0.07 -0.08 -0.04 7.69 7.79 2jt4A6 LEU 47 H 0.07 0.81 0.15 -0.55 8.37 8.85 2jt4A6 LEU 47 HA 0.00 0.15 0.60 -0.75 4.35 4.36 2jt4A6 LEU 47 HB2 0.05 -0.21 0.18 -0.04 1.64 1.61 2jt4A6 LEU 47 HB3 0.02 -0.08 0.10 -0.04 1.64 1.65 2jt4A6 LEU 47 HG 0.05 0.20 0.05 -0.04 1.64 1.91 2jt4A6 LEU 47 HD13 0.04 0.00 0.03 -0.04 0.93 0.97 2jt4A6 LEU 47 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2jt4A6 VAL 48 H -0.07 0.50 0.33 -0.55 8.24 8.45 2jt4A6 VAL 48 HA 0.15 0.12 0.29 -0.75 4.13 3.93 2jt4A6 VAL 48 HB -0.07 -0.10 0.20 -0.04 2.12 2.11 2jt4A6 VAL 48 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2jt4A6 VAL 48 HG23 -0.61 0.08 -0.15 -0.04 0.95 0.22 2jt4A6 ASP 49 H 0.01 0.01 -0.01 -0.55 8.40 7.87 2jt4A6 ASP 49 HA 0.04 0.14 0.33 -0.75 4.63 4.39 2jt4A6 ASP 49 HB2 0.02 -0.12 0.17 -0.04 2.71 2.74 2jt4A6 ASP 49 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 2jt4A6 SER 50 H 0.03 -0.04 -0.05 -0.55 8.46 7.85 2jt4A6 SER 50 HA 0.03 0.14 0.36 -0.75 4.49 4.27 2jt4A6 SER 50 HB2 0.03 0.06 0.03 -0.04 3.95 4.03 2jt4A6 SER 50 HB3 0.03 0.03 0.09 -0.04 3.93 4.03 2jt4A6 GLY 51 H 0.06 0.08 -0.26 -0.55 8.43 7.76 2jt4A6 GLY 51 HA2 0.09 0.18 0.22 -0.51 4.01 3.99 2jt4A6 GLY 51 HA3 0.05 0.18 0.74 -0.51 4.01 4.47 2jt4A6 LYS 52 H 0.05 -0.09 -0.13 -0.55 8.42 7.70 2jt4A6 LYS 52 HA 0.05 0.11 0.44 -0.75 4.32 4.16 2jt4A6 LYS 52 HB2 0.05 -0.10 0.12 -0.04 1.87 1.90 2jt4A6 LYS 52 HB3 0.05 0.10 -0.00 -0.04 1.79 1.89 2jt4A6 LYS 52 HG2 0.03 0.09 -0.03 -0.04 1.46 1.51 2jt4A6 LYS 52 HG3 0.04 -0.12 -0.03 -0.04 1.46 1.31 2jt4A6 LYS 52 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 2jt4A6 LYS 52 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 2jt4A6 LYS 52 HE2 0.03 -0.05 0.01 -0.04 2.99 2.93 2jt4A6 LYS 52 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2jt4A6 SER 53 H 0.05 0.20 0.27 -0.55 8.46 8.44 2jt4A6 SER 53 HA 0.08 0.30 1.21 -0.75 4.49 5.32 2jt4A6 SER 53 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 2jt4A6 SER 53 HB3 0.07 -0.03 -0.06 -0.04 3.93 3.87 2jt4A6 GLY 54 H 0.10 0.70 0.34 -0.55 8.43 9.02 2jt4A6 GLY 54 HA2 0.09 0.14 0.54 -0.51 4.01 4.27 2jt4A6 GLY 54 HA3 0.11 0.08 0.11 -0.51 4.01 3.80 2jt4A6 LEU 55 H 0.16 0.56 0.28 -0.55 8.37 8.83 2jt4A6 LEU 55 HA 0.25 0.28 0.88 -0.75 4.35 5.01 2jt4A6 LEU 55 HB2 0.20 0.01 0.02 -0.04 1.64 1.82 2jt4A6 LEU 55 HB3 0.54 -0.03 -0.08 -0.04 1.64 2.02 2jt4A6 LEU 55 HG 0.04 -0.05 -0.09 -0.04 1.64 1.50 2jt4A6 LEU 55 HD13 0.21 0.00 -0.21 -0.04 0.93 0.88 2jt4A6 LEU 55 HD23 0.08 0.00 -0.09 -0.04 0.89 0.84 2jt4A6 VAL 56 H 0.20 0.82 0.39 -0.55 8.24 9.10 2jt4A6 VAL 56 HA -0.49 0.15 0.84 -0.75 4.13 3.88 2jt4A6 VAL 56 HB -0.43 0.05 0.02 -0.04 2.12 1.72 2jt4A6 VAL 56 HG13 0.03 0.03 -0.27 -0.04 0.97 0.73 2jt4A6 VAL 56 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 2jt4A6 PRO 57 HA -1.49 0.16 0.67 -0.51 4.44 3.26 2jt4A6 PRO 57 HB2 -0.68 -0.08 0.01 -0.04 2.28 1.50 2jt4A6 PRO 57 HB3 -1.27 0.07 0.12 -0.04 2.02 0.90 2jt4A6 PRO 57 HG2 -1.88 -0.00 0.05 -0.04 2.03 0.16 2jt4A6 PRO 57 HG3 -1.97 0.09 0.05 -0.04 2.03 0.15 2jt4A6 PRO 57 HD2 -1.62 0.14 0.21 -0.04 3.68 2.36 2jt4A6 PRO 57 HD3 -2.33 0.15 0.14 -0.04 3.65 1.57 2jt4A6 ALA 58 H -0.72 0.59 0.34 -0.55 8.40 8.08 2jt4A6 ALA 58 HA -1.78 0.05 0.31 -0.75 4.34 2.17 2jt4A6 ALA 58 HB3 -0.75 0.04 0.11 -0.04 1.41 0.77 2jt4A6 GLN 59 H -0.33 0.05 -0.33 -0.55 8.47 7.32 2jt4A6 GLN 59 HA -0.21 0.12 0.31 -0.75 4.36 3.84 2jt4A6 GLN 59 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.13 2jt4A6 GLN 59 HB3 -0.25 0.03 0.09 -0.04 2.02 1.84 2jt4A6 GLN 59 HG2 -0.15 0.04 0.03 -0.04 2.40 2.28 2jt4A6 GLN 59 HG3 -0.16 -0.05 0.04 -0.04 2.39 2.18 2jt4A6 GLN 59 HE21 -0.08 -0.04 0.02 -0.04 6.97 6.83 2jt4A6 GLN 59 HE22 -0.04 0.01 0.01 -0.04 7.69 7.62 2jt4A6 PHE 60 H -0.12 0.29 -0.74 -0.55 8.34 7.22 2jt4A6 PHE 60 HA 0.09 0.16 0.79 -0.75 4.62 4.91 2jt4A6 PHE 60 HB2 -0.31 0.18 -0.01 -0.04 3.15 2.97 2jt4A6 PHE 60 HB3 -0.07 -0.05 0.05 -0.04 3.06 2.95 2jt4A6 PHE 60 HD2 -0.13 -0.03 -0.39 -0.04 7.28 6.69 2jt4A6 PHE 60 HE2 -0.05 0.19 -0.20 -0.04 7.38 7.28 2jt4A6 PHE 60 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 2jt4A6 ILE 61 H -0.25 0.33 -0.09 -0.55 8.25 7.69 2jt4A6 ILE 61 HA 0.03 0.18 0.88 -0.75 4.18 4.51 2jt4A6 ILE 61 HB -0.12 0.05 -0.01 -0.04 1.89 1.77 2jt4A6 ILE 61 HG12 -0.11 0.02 -0.29 -0.04 1.49 1.08 2jt4A6 ILE 61 HG13 0.18 -0.03 -0.27 -0.04 1.21 1.05 2jt4A6 ILE 61 HG23 0.30 -0.02 -0.39 -0.04 0.93 0.78 2jt4A6 ILE 61 HD13 0.06 0.03 -0.34 -0.04 0.88 0.59 2jt4A6 GLU 62 H 0.03 0.63 0.21 -0.55 8.60 8.92 2jt4A6 GLU 62 HA 0.08 0.26 0.93 -0.75 4.29 4.80 2jt4A6 GLU 62 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 2jt4A6 GLU 62 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 2jt4A6 GLU 62 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 2jt4A6 GLU 62 HG3 0.03 0.08 -0.34 -0.04 2.34 2.07 2jt4A6 PRO 63 HA 0.10 0.10 0.63 -0.51 4.44 4.76 2jt4A6 PRO 63 HB2 0.08 -0.02 0.08 -0.04 2.28 2.38 2jt4A6 PRO 63 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 2jt4A6 PRO 63 HG2 0.22 0.08 0.06 -0.04 2.03 2.35 2jt4A6 PRO 63 HG3 0.30 -0.00 -0.03 -0.04 2.03 2.26 2jt4A6 PRO 63 HD2 0.17 0.13 0.19 -0.04 3.68 4.13 2jt4A6 PRO 63 HD3 0.34 0.34 -0.02 -0.04 3.65 4.27 2jt4A6 VAL 64 H 0.04 0.54 0.32 -0.55 8.24 8.59 2jt4A6 VAL 64 HA 0.03 0.21 0.30 -0.75 4.13 3.91 2jt4A6 VAL 64 HB 0.01 0.00 0.13 -0.04 2.12 2.22 2jt4A6 VAL 64 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2jt4A6 VAL 64 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 2jt4A6 ARG 65 H 0.04 0.16 -0.80 -0.55 8.46 7.30 2jt4A6 ARG 65 HA 0.02 0.11 0.64 -0.75 4.34 4.36 2jt4A6 ARG 65 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 2jt4A6 ARG 65 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 2jt4A6 ARG 65 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.55 2jt4A6 ARG 65 HG3 0.01 0.04 0.00 -0.04 1.67 1.68 2jt4A6 ARG 65 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2jt4A6 ARG 65 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2jt4A6 ASP 66 H 0.02 0.43 0.14 -0.55 8.40 8.44 2jt4A6 ASP 66 HA 0.01 0.06 0.36 -0.75 4.63 4.31 2jt4A6 ASP 66 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 2jt4A6 ASP 66 HB3 0.02 0.04 0.07 -0.04 2.70 2.78 2jt4A6 LYS 67 H 0.03 0.06 0.37 -0.55 8.42 8.33 2jt4A6 LYS 67 HA 0.02 0.18 0.70 -0.75 4.32 4.47 2jt4A6 LYS 67 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 2jt4A6 LYS 67 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 2jt4A6 LYS 67 HG2 0.03 0.00 -0.10 -0.04 1.46 1.36 2jt4A6 LYS 67 HG3 0.03 -0.12 -0.15 -0.04 1.46 1.18 2jt4A6 LYS 67 HD2 0.07 -0.03 -0.28 -0.04 1.69 1.41 2jt4A6 LYS 67 HD3 0.08 0.07 -0.28 -0.04 1.68 1.52 2jt4A6 LYS 67 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.90 2jt4A6 LYS 67 HE3 0.09 -0.03 -0.13 -0.04 2.99 2.88 2jt4A6 LYS 68 H 0.05 0.09 0.19 -0.55 8.42 8.19 2jt4A6 LYS 68 HA 0.06 -0.02 0.41 -0.75 4.32 4.02 2jt4A6 LYS 68 HB2 0.04 0.30 0.26 -0.04 1.87 2.43 2jt4A6 LYS 68 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 2jt4A6 LYS 68 HG2 0.07 -0.03 0.02 -0.04 1.46 1.47 2jt4A6 LYS 68 HG3 0.05 0.04 -0.20 -0.04 1.46 1.31 2jt4A6 LYS 68 HD2 0.10 -0.04 0.05 -0.04 1.69 1.76 2jt4A6 LYS 68 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 2jt4A6 LYS 68 HE2 0.05 -0.13 0.02 -0.04 2.99 2.89 2jt4A6 LYS 68 HE3 0.10 0.33 0.02 -0.04 2.99 3.40 2jt4A6 HIS 69 H 0.13 0.16 0.01 -0.55 8.41 8.16 2jt4A6 HIS 69 HA 0.01 0.20 0.79 -0.75 4.63 4.88 2jt4A6 HIS 69 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 2jt4A6 HIS 69 HB3 0.01 0.01 0.18 -0.04 3.20 3.37 2jt4A6 HIS 69 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 2jt4A6 HIS 69 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2jt4A6 THR 70 H -0.07 0.36 -0.07 -0.55 8.28 7.95 2jt4A6 THR 70 HA -0.06 0.01 0.30 -0.75 4.39 3.89 2jt4A6 THR 70 HB -0.16 0.15 0.09 -0.04 4.32 4.36 2jt4A6 THR 70 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.13 2jt4A6 GLU 71 H 0.02 0.12 -0.16 -0.55 8.60 8.03 2jt4A6 GLU 71 HA 0.04 0.13 0.18 -0.75 4.29 3.88 2jt4A6 GLU 71 HB2 0.04 0.28 -0.17 -0.04 2.09 2.19 2jt4A6 GLU 71 HB3 0.05 -0.09 -0.15 -0.04 1.99 1.77 2jt4A6 GLU 71 HG2 0.07 -0.03 0.02 -0.04 2.34 2.35 2jt4A6 GLU 71 HG3 0.05 0.02 0.06 -0.04 2.34 2.43