============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 5.173 10.163 -1.319 -99.200 -91.000 TYR 15 0.840 6.048 0.336 -3.891 -99.200 -91.000 TRP 41 1.040 7.718 -2.811 3.556 -99.200 -91.000 TRP6 41 1.020 7.761 -2.431 1.230 -99.200 -91.000 TRP 42 1.040 0.672 0.464 7.157 -99.200 -91.000 TRP6 42 1.020 -0.499 2.477 7.521 -99.200 -91.000 PHE 52 1.000 1.912 -7.075 3.043 -99.200 -91.000 TYR 57 0.840 6.465 5.533 -1.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmaA17 MET 1 HA -0.00 -0.02 0.10 -0.75 4.52 3.84 2jmaA17 MET 1 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 2jmaA17 MET 1 HB3 0.00 -0.01 0.15 -0.04 2.03 2.13 2jmaA17 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2jmaA17 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2jmaA17 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2jmaA17 ASP 2 H -0.00 0.27 -0.02 -0.55 8.40 8.10 2jmaA17 ASP 2 HA -0.00 0.19 0.95 -0.75 4.63 5.02 2jmaA17 ASP 2 HB2 -0.00 0.00 0.21 -0.04 2.71 2.88 2jmaA17 ASP 2 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 2jmaA17 GLU 3 H -0.00 0.34 -0.14 -0.55 8.60 8.26 2jmaA17 GLU 3 HA -0.01 0.11 0.34 -0.75 4.29 3.98 2jmaA17 GLU 3 HB2 0.00 0.03 -0.05 -0.04 2.09 2.04 2jmaA17 GLU 3 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2jmaA17 GLU 3 HG2 0.00 0.06 -0.04 -0.04 2.34 2.31 2jmaA17 GLU 3 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.26 2jmaA17 THR 4 H -0.00 0.03 -0.68 -0.55 8.28 7.08 2jmaA17 THR 4 HA -0.00 0.20 0.69 -0.75 4.39 4.53 2jmaA17 THR 4 HB 0.00 -0.02 -0.04 -0.04 4.32 4.22 2jmaA17 THR 4 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2jmaA17 GLY 5 H -0.01 0.41 -0.56 -0.55 8.43 7.72 2jmaA17 GLY 5 HA2 -0.01 0.12 0.62 -0.51 4.01 4.24 2jmaA17 GLY 5 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 2jmaA17 LYS 6 H -0.01 0.38 -0.54 -0.55 8.42 7.69 2jmaA17 LYS 6 HA -0.02 0.14 0.65 -0.75 4.32 4.33 2jmaA17 LYS 6 HB2 -0.03 0.06 -0.09 -0.04 1.87 1.76 2jmaA17 LYS 6 HB3 -0.04 -0.08 0.17 -0.04 1.79 1.80 2jmaA17 LYS 6 HG2 -0.03 0.00 -0.09 -0.04 1.46 1.30 2jmaA17 LYS 6 HG3 -0.02 -0.12 -0.70 -0.04 1.46 0.58 2jmaA17 LYS 6 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.51 2jmaA17 LYS 6 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 2jmaA17 LYS 6 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2jmaA17 LYS 6 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.80 2jmaA17 GLU 7 H -0.05 0.19 0.12 -0.55 8.60 8.31 2jmaA17 GLU 7 HA -0.03 0.03 0.52 -0.75 4.29 4.06 2jmaA17 GLU 7 HB2 -0.07 0.02 0.13 -0.04 2.09 2.13 2jmaA17 GLU 7 HB3 -0.09 -0.03 0.12 -0.04 1.99 1.94 2jmaA17 GLU 7 HG2 -0.05 0.03 -0.08 -0.04 2.34 2.19 2jmaA17 GLU 7 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.32 2jmaA17 LEU 8 H -0.01 0.10 0.29 -0.55 8.37 8.21 2jmaA17 LEU 8 HA 0.01 0.22 0.95 -0.75 4.35 4.77 2jmaA17 LEU 8 HB2 0.00 -0.09 0.15 -0.04 1.64 1.67 2jmaA17 LEU 8 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2jmaA17 LEU 8 HG -0.00 0.19 0.05 -0.04 1.64 1.83 2jmaA17 LEU 8 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2jmaA17 LEU 8 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2jmaA17 VAL 9 H 0.03 0.85 0.42 -0.55 8.24 8.99 2jmaA17 VAL 9 HA 0.07 0.19 0.97 -0.75 4.13 4.60 2jmaA17 VAL 9 HB 0.13 -0.02 -0.09 -0.04 2.12 2.11 2jmaA17 VAL 9 HG13 0.23 -0.01 -0.39 -0.04 0.97 0.76 2jmaA17 VAL 9 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.75 2jmaA17 LEU 10 H 0.04 0.67 0.34 -0.55 8.37 8.87 2jmaA17 LEU 10 HA 0.01 0.22 1.05 -0.75 4.35 4.87 2jmaA17 LEU 10 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 2jmaA17 LEU 10 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 2jmaA17 LEU 10 HG -0.05 0.06 -0.35 -0.04 1.64 1.26 2jmaA17 LEU 10 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.80 2jmaA17 LEU 10 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2jmaA17 ALA 11 H 0.00 0.65 0.30 -0.55 8.40 8.81 2jmaA17 ALA 11 HA 0.00 0.21 0.81 -0.75 4.34 4.61 2jmaA17 ALA 11 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2jmaA17 LEU 12 H -0.17 0.68 0.28 -0.55 8.37 8.62 2jmaA17 LEU 12 HA -0.32 0.04 0.47 -0.75 4.35 3.79 2jmaA17 LEU 12 HB2 -0.76 0.06 -0.02 -0.04 1.64 0.88 2jmaA17 LEU 12 HB3 -1.42 -0.03 -0.05 -0.04 1.64 0.11 2jmaA17 LEU 12 HG -0.28 -0.03 -0.07 -0.04 1.64 1.21 2jmaA17 LEU 12 HD13 -0.15 -0.02 -0.30 -0.04 0.93 0.42 2jmaA17 LEU 12 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 2jmaA17 TYR 13 H -0.13 0.25 0.02 -0.55 8.29 7.88 2jmaA17 TYR 13 HA -0.03 0.19 0.87 -0.75 4.56 4.83 2jmaA17 TYR 13 HB2 -0.26 0.04 -0.09 -0.04 3.06 2.71 2jmaA17 TYR 13 HB3 -0.12 -0.02 0.12 -0.04 2.98 2.92 2jmaA17 TYR 13 HD2 -0.66 -0.02 -0.02 -0.04 7.15 6.41 2jmaA17 TYR 13 HE2 -0.28 0.23 0.05 -0.04 6.85 6.81 2jmaA17 ASP 14 H 0.21 0.15 0.16 -0.55 8.40 8.38 2jmaA17 ASP 14 HA 0.17 0.12 0.71 -0.75 4.63 4.88 2jmaA17 ASP 14 HB2 0.10 -0.06 0.17 -0.04 2.71 2.88 2jmaA17 ASP 14 HB3 0.12 -0.00 0.14 -0.04 2.70 2.93 2jmaA17 TYR 15 H 0.22 0.67 0.31 -0.55 8.29 8.94 2jmaA17 TYR 15 HA 0.09 0.17 0.93 -0.75 4.56 5.00 2jmaA17 TYR 15 HB2 0.05 0.05 -0.17 -0.04 3.06 2.94 2jmaA17 TYR 15 HB3 0.06 -0.06 0.06 -0.04 2.98 3.01 2jmaA17 TYR 15 HD2 -0.11 0.09 -0.03 -0.04 7.15 7.07 2jmaA17 TYR 15 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 2jmaA17 GLN 16 H -0.73 0.21 0.12 -0.55 8.47 7.52 2jmaA17 GLN 16 HA -0.18 0.11 0.93 -0.75 4.36 4.47 2jmaA17 GLN 16 HB2 -0.17 -0.03 0.05 -0.04 2.15 1.95 2jmaA17 GLN 16 HB3 -0.19 0.09 -0.06 -0.04 2.02 1.82 2jmaA17 GLN 16 HG2 -0.05 -0.01 -0.08 -0.04 2.40 2.22 2jmaA17 GLN 16 HG3 -0.06 0.01 -0.03 -0.04 2.39 2.27 2jmaA17 GLN 16 HE21 -0.07 0.10 -0.05 -0.04 6.97 6.91 2jmaA17 GLN 16 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 2jmaA17 GLU 17 H -0.11 0.10 0.00 -0.55 8.60 8.04 2jmaA17 GLU 17 HA 0.02 0.00 0.27 -0.75 4.29 3.82 2jmaA17 GLU 17 HB2 0.05 0.17 -0.28 -0.04 2.09 1.99 2jmaA17 GLU 17 HB3 0.08 -0.15 -0.55 -0.04 1.99 1.33 2jmaA17 GLU 17 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.26 2jmaA17 GLU 17 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.24 2jmaA17 LYS 18 H 0.06 0.01 0.18 -0.55 8.42 8.11 2jmaA17 LYS 18 HA -0.03 0.24 0.88 -0.75 4.32 4.65 2jmaA17 LYS 18 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 2jmaA17 LYS 18 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2jmaA17 LYS 18 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 2jmaA17 LYS 18 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 2jmaA17 LYS 18 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.70 2jmaA17 LYS 18 HD3 0.12 0.01 -0.00 -0.04 1.68 1.76 2jmaA17 LYS 18 HE2 0.30 -0.01 -0.01 -0.04 2.99 3.24 2jmaA17 LYS 18 HE3 0.51 0.01 0.01 -0.04 2.99 3.48 2jmaA17 SER 19 H 0.00 -0.05 0.14 -0.55 8.46 8.00 2jmaA17 SER 19 HA -0.03 0.32 0.89 -0.75 4.49 4.92 2jmaA17 SER 19 HB2 -0.07 0.06 0.13 -0.04 3.95 4.03 2jmaA17 SER 19 HB3 -0.09 0.05 -0.02 -0.04 3.93 3.84 2jmaA17 PRO 20 HA 0.01 0.15 0.45 -0.51 4.44 4.54 2jmaA17 PRO 20 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2jmaA17 PRO 20 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2jmaA17 PRO 20 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 2jmaA17 PRO 20 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2jmaA17 PRO 20 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 2jmaA17 PRO 20 HD3 -0.03 0.18 0.24 -0.04 3.65 4.00 2jmaA17 ALA 21 H -0.01 -0.03 -0.64 -0.55 8.40 7.17 2jmaA17 ALA 21 HA 0.09 0.31 0.87 -0.75 4.34 4.86 2jmaA17 ALA 21 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2jmaA17 GLU 22 H 0.07 0.44 -0.30 -0.55 8.60 8.26 2jmaA17 GLU 22 HA 0.24 0.12 1.04 -0.75 4.29 4.94 2jmaA17 GLU 22 HB2 0.07 -0.03 0.17 -0.04 2.09 2.26 2jmaA17 GLU 22 HB3 0.19 -0.04 0.05 -0.04 1.99 2.15 2jmaA17 GLU 22 HG2 0.42 0.25 0.07 -0.04 2.34 3.04 2jmaA17 GLU 22 HG3 0.05 0.03 -0.09 -0.04 2.34 2.30 2jmaA17 VAL 23 H 0.26 0.54 0.06 -0.55 8.24 8.54 2jmaA17 VAL 23 HA 0.10 0.16 0.82 -0.75 4.13 4.45 2jmaA17 VAL 23 HB 0.09 0.07 -0.25 -0.04 2.12 1.99 2jmaA17 VAL 23 HG13 0.07 0.02 -0.61 -0.04 0.97 0.42 2jmaA17 VAL 23 HG23 0.12 0.01 -0.39 -0.04 0.95 0.66 2jmaA17 THR 24 H 0.07 0.15 0.09 -0.55 8.28 8.05 2jmaA17 THR 24 HA 0.09 0.10 0.55 -0.75 4.39 4.39 2jmaA17 THR 24 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 2jmaA17 THR 24 HG23 0.03 0.09 -0.04 -0.04 1.22 1.26 2jmaA17 MET 25 H 0.19 0.32 0.31 -0.55 8.47 8.73 2jmaA17 MET 25 HA 0.09 0.18 0.85 -0.75 4.52 4.89 2jmaA17 MET 25 HB2 0.11 -0.01 0.02 -0.04 2.15 2.22 2jmaA17 MET 25 HB3 0.14 0.04 -0.19 -0.04 2.03 1.98 2jmaA17 MET 25 HG2 0.26 -0.02 0.00 -0.04 2.63 2.84 2jmaA17 MET 25 HG3 0.22 -0.01 -0.19 -0.04 2.56 2.53 2jmaA17 MET 25 HE3 0.09 -0.01 -0.19 -0.04 2.10 1.96 2jmaA17 LYS 26 H 0.07 0.21 0.13 -0.55 8.42 8.28 2jmaA17 LYS 26 HA 0.09 0.06 0.90 -0.75 4.32 4.62 2jmaA17 LYS 26 HB2 0.04 -0.03 -0.03 -0.04 1.87 1.82 2jmaA17 LYS 26 HB3 0.04 0.13 -0.09 -0.04 1.79 1.84 2jmaA17 LYS 26 HG2 0.04 0.02 -0.05 -0.04 1.46 1.42 2jmaA17 LYS 26 HG3 0.06 0.00 0.04 -0.04 1.46 1.52 2jmaA17 LYS 26 HD2 0.06 -0.12 -0.80 -0.04 1.69 0.79 2jmaA17 LYS 26 HD3 0.04 0.00 -0.18 -0.04 1.68 1.51 2jmaA17 LYS 26 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.84 2jmaA17 LYS 26 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2jmaA17 LYS 27 H 0.06 0.04 -0.12 -0.55 8.42 7.85 2jmaA17 LYS 27 HA -0.01 0.28 0.18 -0.75 4.32 4.03 2jmaA17 LYS 27 HB2 -0.02 0.14 -0.33 -0.04 1.87 1.62 2jmaA17 LYS 27 HB3 0.03 -0.12 0.03 -0.04 1.79 1.69 2jmaA17 LYS 27 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.33 2jmaA17 LYS 27 HG3 -0.01 -0.02 -0.44 -0.04 1.46 0.95 2jmaA17 LYS 27 HD2 -0.07 0.02 0.03 -0.04 1.69 1.63 2jmaA17 LYS 27 HD3 -0.12 0.44 0.12 -0.04 1.68 2.08 2jmaA17 LYS 27 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.86 2jmaA17 LYS 27 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.81 2jmaA17 GLY 28 H -0.02 0.56 0.33 -0.55 8.43 8.76 2jmaA17 GLY 28 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 2jmaA17 GLY 28 HA3 -0.00 0.15 0.78 -0.51 4.01 4.43 2jmaA17 ASP 29 H 0.01 0.33 0.08 -0.55 8.40 8.28 2jmaA17 ASP 29 HA 0.01 0.15 0.85 -0.75 4.63 4.89 2jmaA17 ASP 29 HB2 0.03 0.27 0.17 -0.04 2.71 3.14 2jmaA17 ASP 29 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 2jmaA17 ILE 30 H 0.02 0.16 0.20 -0.55 8.25 8.08 2jmaA17 ILE 30 HA 0.02 0.22 1.09 -0.75 4.18 4.76 2jmaA17 ILE 30 HB 0.01 -0.05 0.20 -0.04 1.89 2.01 2jmaA17 ILE 30 HG12 0.01 -0.01 0.01 -0.04 1.49 1.45 2jmaA17 ILE 30 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 2jmaA17 ILE 30 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2jmaA17 ILE 30 HD13 0.00 -0.03 -0.28 -0.04 0.88 0.53 2jmaA17 LEU 31 H 0.03 0.63 0.32 -0.55 8.37 8.80 2jmaA17 LEU 31 HA 0.03 0.22 0.89 -0.75 4.35 4.74 2jmaA17 LEU 31 HB2 0.06 -0.02 -0.10 -0.04 1.64 1.55 2jmaA17 LEU 31 HB3 0.06 -0.01 -0.16 -0.04 1.64 1.49 2jmaA17 LEU 31 HG 0.08 -0.01 -0.20 -0.04 1.64 1.47 2jmaA17 LEU 31 HD13 0.06 0.03 -0.25 -0.04 0.93 0.73 2jmaA17 LEU 31 HD23 0.05 0.02 -0.37 -0.04 0.89 0.56 2jmaA17 THR 32 H 0.02 0.42 0.27 -0.55 8.28 8.44 2jmaA17 THR 32 HA 0.00 0.19 0.97 -0.75 4.39 4.81 2jmaA17 THR 32 HB -0.00 -0.07 0.12 -0.04 4.32 4.33 2jmaA17 THR 32 HG23 -0.02 0.11 -0.15 -0.04 1.22 1.12 2jmaA17 LEU 33 H -0.02 0.86 0.28 -0.55 8.37 8.93 2jmaA17 LEU 33 HA -0.05 0.07 0.57 -0.75 4.35 4.19 2jmaA17 LEU 33 HB2 -0.08 0.25 0.09 -0.04 1.64 1.85 2jmaA17 LEU 33 HB3 -0.18 -0.07 -0.13 -0.04 1.64 1.22 2jmaA17 LEU 33 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 2jmaA17 LEU 33 HD13 -0.50 -0.01 -0.15 -0.04 0.93 0.23 2jmaA17 LEU 33 HD23 -0.20 -0.00 -0.15 -0.04 0.89 0.50 2jmaA17 LEU 34 H -0.11 0.72 0.44 -0.55 8.37 8.88 2jmaA17 LEU 34 HA -0.08 0.18 0.87 -0.75 4.35 4.57 2jmaA17 LEU 34 HB2 -0.13 -0.05 -0.07 -0.04 1.64 1.35 2jmaA17 LEU 34 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 2jmaA17 LEU 34 HG -0.07 0.04 -0.22 -0.04 1.64 1.35 2jmaA17 LEU 34 HD13 -0.05 0.01 -0.31 -0.04 0.93 0.54 2jmaA17 LEU 34 HD23 -0.04 0.01 -0.34 -0.04 0.89 0.49 2jmaA17 ASN 35 H -0.18 0.43 0.33 -0.55 8.53 8.57 2jmaA17 ASN 35 HA -0.15 0.13 0.63 -0.75 4.76 4.61 2jmaA17 ASN 35 HB2 -0.07 0.18 -0.15 -0.04 2.88 2.79 2jmaA17 ASN 35 HB3 -0.12 -0.06 0.07 -0.04 2.79 2.64 2jmaA17 ASN 35 HD21 -0.03 0.14 0.09 -0.04 7.03 7.19 2jmaA17 ASN 35 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 2jmaA17 SER 36 H -0.22 0.22 0.10 -0.55 8.46 8.02 2jmaA17 SER 36 HA -0.49 0.18 0.94 -0.75 4.49 4.37 2jmaA17 SER 36 HB2 -1.14 0.09 0.19 -0.04 3.95 3.05 2jmaA17 SER 36 HB3 -1.63 0.03 -0.05 -0.04 3.93 2.24 2jmaA17 THR 37 H 0.00 0.09 0.02 -0.55 8.28 7.84 2jmaA17 THR 37 HA 0.03 0.14 0.47 -0.75 4.39 4.28 2jmaA17 THR 37 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 2jmaA17 THR 37 HG23 0.11 -0.00 -0.11 -0.04 1.22 1.18 2jmaA17 ASN 38 H 0.24 0.04 -0.41 -0.55 8.53 7.86 2jmaA17 ASN 38 HA 0.20 0.17 0.92 -0.75 4.76 5.30 2jmaA17 ASN 38 HB2 0.30 -0.02 0.01 -0.04 2.88 3.13 2jmaA17 ASN 38 HB3 0.48 0.63 0.22 -0.04 2.79 4.08 2jmaA17 ASN 38 HD21 0.19 0.06 -0.00 -0.04 7.03 7.24 2jmaA17 ASN 38 HD22 0.27 0.01 0.02 -0.04 7.74 8.00 2jmaA17 LYS 39 H 0.18 0.13 0.17 -0.55 8.42 8.35 2jmaA17 LYS 39 HA 0.25 0.23 0.58 -0.75 4.32 4.63 2jmaA17 LYS 39 HB2 0.09 -0.05 0.11 -0.04 1.87 1.98 2jmaA17 LYS 39 HB3 0.06 0.04 0.06 -0.04 1.79 1.92 2jmaA17 LYS 39 HG2 0.12 0.06 -0.01 -0.04 1.46 1.58 2jmaA17 LYS 39 HG3 0.13 0.00 -0.05 -0.04 1.46 1.51 2jmaA17 LYS 39 HD2 0.07 -0.03 0.04 -0.04 1.69 1.73 2jmaA17 LYS 39 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 2jmaA17 LYS 39 HE2 0.06 0.02 -0.00 -0.04 2.99 3.03 2jmaA17 LYS 39 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 2jmaA17 ASP 40 H 0.15 -0.02 0.01 -0.55 8.40 7.99 2jmaA17 ASP 40 HA -0.25 0.24 0.92 -0.75 4.63 4.78 2jmaA17 ASP 40 HB2 0.13 -0.01 0.06 -0.04 2.71 2.86 2jmaA17 ASP 40 HB3 -0.35 0.01 0.07 -0.04 2.70 2.39 2jmaA17 TRP 41 H 0.29 -0.01 -0.09 -0.55 7.97 7.61 2jmaA17 TRP 41 HA 0.02 0.24 1.00 -0.75 4.62 5.14 2jmaA17 TRP 41 HB2 0.18 -0.06 0.02 -0.04 3.23 3.33 2jmaA17 TRP 41 HB3 0.32 0.06 -0.10 -0.04 3.23 3.46 2jmaA17 TRP 41 HD1 0.02 -0.09 -0.12 -0.04 7.22 6.98 2jmaA17 TRP 41 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 2jmaA17 TRP 41 HE3 0.05 0.01 -0.40 -0.04 7.59 7.21 2jmaA17 TRP 41 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 2jmaA17 TRP 41 HZ3 -0.04 0.04 -0.14 -0.04 7.13 6.95 2jmaA17 TRP 41 HH2 0.08 0.02 -0.04 -0.04 7.19 7.22 2jmaA17 TRP 42 H 0.34 0.81 0.27 -0.55 7.97 8.84 2jmaA17 TRP 42 HA 0.08 0.16 1.08 -0.75 4.62 5.18 2jmaA17 TRP 42 HB2 0.01 0.00 -0.06 -0.04 3.23 3.14 2jmaA17 TRP 42 HB3 -0.02 0.05 -0.07 -0.04 3.23 3.15 2jmaA17 TRP 42 HD1 0.10 0.23 -0.38 -0.04 7.22 7.13 2jmaA17 TRP 42 HE1 0.03 0.25 0.07 -0.04 10.20 10.52 2jmaA17 TRP 42 HE3 -0.01 -0.03 -0.16 -0.04 7.59 7.34 2jmaA17 TRP 42 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2jmaA17 TRP 42 HZ3 -0.01 -0.07 -0.18 -0.04 7.13 6.84 2jmaA17 TRP 42 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 2jmaA17 LYS 43 H -0.13 0.57 0.34 -0.55 8.42 8.64 2jmaA17 LYS 43 HA -0.71 0.17 0.70 -0.75 4.32 3.73 2jmaA17 LYS 43 HB2 -1.09 -0.03 0.07 -0.04 1.87 0.78 2jmaA17 LYS 43 HB3 -0.33 -0.16 0.25 -0.04 1.79 1.51 2jmaA17 LYS 43 HG2 -0.26 0.07 -0.18 -0.04 1.46 1.05 2jmaA17 LYS 43 HG3 -0.66 0.01 -0.10 -0.04 1.46 0.66 2jmaA17 LYS 43 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 2jmaA17 LYS 43 HD3 -0.13 -0.02 -0.14 -0.04 1.68 1.35 2jmaA17 LYS 43 HE2 0.07 0.00 -0.08 -0.04 2.99 2.94 2jmaA17 LYS 43 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2jmaA17 VAL 44 H -0.11 0.83 0.46 -0.55 8.24 8.88 2jmaA17 VAL 44 HA -0.04 0.25 1.03 -0.75 4.13 4.61 2jmaA17 VAL 44 HB 0.04 -0.07 -0.02 -0.04 2.12 2.03 2jmaA17 VAL 44 HG13 0.09 -0.03 -0.47 -0.04 0.97 0.52 2jmaA17 VAL 44 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 2jmaA17 GLU 45 H 0.00 0.45 0.29 -0.55 8.60 8.80 2jmaA17 GLU 45 HA 0.01 0.30 1.04 -0.75 4.29 4.89 2jmaA17 GLU 45 HB2 -0.01 -0.01 -0.15 -0.04 2.09 1.88 2jmaA17 GLU 45 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 2jmaA17 GLU 45 HG2 0.01 -0.09 -0.44 -0.04 2.34 1.77 2jmaA17 GLU 45 HG3 0.01 0.11 -0.33 -0.04 2.34 2.09 2jmaA17 VAL 46 H 0.03 0.86 0.23 -0.55 8.24 8.81 2jmaA17 VAL 46 HA 0.03 0.16 0.92 -0.75 4.13 4.49 2jmaA17 VAL 46 HB 0.04 -0.03 0.00 -0.04 2.12 2.09 2jmaA17 VAL 46 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 2jmaA17 VAL 46 HG23 0.06 0.04 -0.15 -0.04 0.95 0.85 2jmaA17 ASN 47 H 0.02 0.24 0.05 -0.55 8.53 8.29 2jmaA17 ASN 47 HA 0.01 0.06 0.40 -0.75 4.76 4.48 2jmaA17 ASN 47 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 2jmaA17 ASN 47 HB3 0.02 0.01 -0.00 -0.04 2.79 2.78 2jmaA17 ASN 47 HD21 0.03 -0.05 -0.23 -0.04 7.03 6.73 2jmaA17 ASN 47 HD22 0.03 0.02 -0.02 -0.04 7.74 7.72 2jmaA17 ASP 48 H 0.02 0.65 0.70 -0.55 8.40 9.23 2jmaA17 ASP 48 HA 0.01 0.10 0.51 -0.75 4.63 4.49 2jmaA17 ASP 48 HB2 0.01 0.05 -0.24 -0.04 2.71 2.49 2jmaA17 ASP 48 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.64 2jmaA17 ARG 49 H 0.02 0.46 0.38 -0.55 8.46 8.77 2jmaA17 ARG 49 HA 0.03 0.16 0.82 -0.75 4.34 4.59 2jmaA17 ARG 49 HB2 0.04 0.01 0.19 -0.04 1.90 2.09 2jmaA17 ARG 49 HB3 0.04 0.07 0.04 -0.04 1.80 1.91 2jmaA17 ARG 49 HG2 0.02 -0.07 0.04 -0.04 1.67 1.63 2jmaA17 ARG 49 HG3 0.03 -0.00 0.06 -0.04 1.67 1.71 2jmaA17 ARG 49 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2jmaA17 ARG 49 HD3 0.03 0.06 0.06 -0.04 3.22 3.33 2jmaA17 GLN 50 H 0.03 0.22 0.22 -0.55 8.47 8.39 2jmaA17 GLN 50 HA 0.02 0.26 1.09 -0.75 4.36 4.97 2jmaA17 GLN 50 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2jmaA17 GLN 50 HB3 0.01 0.00 -0.03 -0.04 2.02 1.97 2jmaA17 GLN 50 HG2 0.00 0.02 -0.13 -0.04 2.40 2.26 2jmaA17 GLN 50 HG3 0.01 0.02 -0.27 -0.04 2.39 2.11 2jmaA17 GLN 50 HE21 0.00 0.01 -0.12 -0.04 6.97 6.82 2jmaA17 GLN 50 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 2jmaA17 GLY 51 H 0.01 0.71 0.31 -0.55 8.43 8.90 2jmaA17 GLY 51 HA2 0.17 0.04 0.19 -0.51 4.01 3.90 2jmaA17 GLY 51 HA3 0.15 0.05 0.06 -0.51 4.01 3.76 2jmaA17 PHE 52 H 0.43 0.65 0.36 -0.55 8.34 9.23 2jmaA17 PHE 52 HA 0.19 0.24 0.86 -0.75 4.62 5.16 2jmaA17 PHE 52 HB2 0.04 0.08 0.17 -0.04 3.15 3.40 2jmaA17 PHE 52 HB3 0.29 -0.05 -0.06 -0.04 3.06 3.20 2jmaA17 PHE 52 HD2 0.15 0.08 -0.14 -0.04 7.28 7.33 2jmaA17 PHE 52 HE2 0.07 -0.00 -0.09 -0.04 7.38 7.32 2jmaA17 PHE 52 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 2jmaA17 VAL 53 H 0.33 0.65 0.35 -0.55 8.24 9.02 2jmaA17 VAL 53 HA 0.08 0.13 0.67 -0.75 4.13 4.25 2jmaA17 VAL 53 HB -0.12 0.03 0.03 -0.04 2.12 2.02 2jmaA17 VAL 53 HG13 0.18 0.03 -0.28 -0.04 0.97 0.86 2jmaA17 VAL 53 HG23 0.08 0.05 -0.23 -0.04 0.95 0.81 2jmaA17 PRO 54 HA -1.11 0.25 0.64 -0.51 4.44 3.71 2jmaA17 PRO 54 HB2 -0.62 -0.06 0.07 -0.04 2.28 1.62 2jmaA17 PRO 54 HB3 -0.86 0.07 0.12 -0.04 2.02 1.31 2jmaA17 PRO 54 HG2 -1.96 0.07 0.06 -0.04 2.03 0.16 2jmaA17 PRO 54 HG3 -1.41 0.06 0.08 -0.04 2.03 0.71 2jmaA17 PRO 54 HD2 -1.01 0.13 0.15 -0.04 3.68 2.91 2jmaA17 PRO 54 HD3 -1.56 0.15 0.17 -0.04 3.65 2.36 2jmaA17 ALA 55 H -0.58 0.74 0.13 -0.55 8.40 8.14 2jmaA17 ALA 55 HA -0.83 0.07 0.30 -0.75 4.34 3.13 2jmaA17 ALA 55 HB3 -1.21 0.03 -0.19 -0.04 1.41 -0.01 2jmaA17 ALA 56 H -0.35 0.09 -0.23 -0.55 8.40 7.36 2jmaA17 ALA 56 HA -0.18 0.17 0.47 -0.75 4.34 4.04 2jmaA17 ALA 56 HB3 -0.08 0.00 0.07 -0.04 1.41 1.36 2jmaA17 TYR 57 H -0.02 0.37 -0.78 -0.55 8.29 7.31 2jmaA17 TYR 57 HA 0.25 0.14 0.73 -0.75 4.56 4.92 2jmaA17 TYR 57 HB2 -0.17 0.22 0.05 -0.04 3.06 3.11 2jmaA17 TYR 57 HB3 0.03 -0.07 0.08 -0.04 2.98 2.98 2jmaA17 TYR 57 HD2 0.00 -0.08 -0.33 -0.04 7.15 6.70 2jmaA17 TYR 57 HE2 -0.05 0.09 -0.07 -0.04 6.85 6.78 2jmaA17 VAL 58 H -0.12 0.38 -0.29 -0.55 8.24 7.66 2jmaA17 VAL 58 HA -0.02 0.32 1.06 -0.75 4.13 4.74 2jmaA17 VAL 58 HB -0.02 0.01 -0.16 -0.04 2.12 1.91 2jmaA17 VAL 58 HG13 0.20 -0.01 -0.28 -0.04 0.97 0.84 2jmaA17 VAL 58 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.71 2jmaA17 LYS 59 H 0.02 0.43 0.30 -0.55 8.42 8.62 2jmaA17 LYS 59 HA 0.03 0.17 0.89 -0.75 4.32 4.66 2jmaA17 LYS 59 HB2 -0.04 0.05 -0.02 -0.04 1.87 1.82 2jmaA17 LYS 59 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 2jmaA17 LYS 59 HG2 0.02 0.23 -0.47 -0.04 1.46 1.20 2jmaA17 LYS 59 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2jmaA17 LYS 59 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.55 2jmaA17 LYS 59 HD3 -0.03 -0.07 -0.08 -0.04 1.68 1.46 2jmaA17 LYS 59 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.80 2jmaA17 LYS 59 HE3 0.01 0.02 -0.34 -0.04 2.99 2.63 2jmaA17 LYS 60 H 0.14 0.15 0.13 -0.55 8.42 8.29 2jmaA17 LYS 60 HA 0.11 0.07 0.58 -0.75 4.32 4.33 2jmaA17 LYS 60 HB2 0.12 -0.02 0.16 -0.04 1.87 2.09 2jmaA17 LYS 60 HB3 0.06 0.18 -0.05 -0.04 1.79 1.94 2jmaA17 LYS 60 HG2 0.04 0.03 0.02 -0.04 1.46 1.52 2jmaA17 LYS 60 HG3 0.03 -0.02 0.05 -0.04 1.46 1.47 2jmaA17 LYS 60 HD2 0.15 -0.01 -0.08 -0.04 1.69 1.70 2jmaA17 LYS 60 HD3 0.39 -0.02 0.02 -0.04 1.68 2.03 2jmaA17 LYS 60 HE2 0.27 0.02 -0.01 -0.04 2.99 3.23 2jmaA17 LYS 60 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2jmaA17 LEU 61 H 0.04 0.61 0.42 -0.55 8.37 8.89 2jmaA17 LEU 61 HA 0.02 0.15 0.71 -0.75 4.35 4.47 2jmaA17 LEU 61 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2jmaA17 LEU 61 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2jmaA17 LEU 61 HG 0.02 -0.03 -0.23 -0.04 1.64 1.37 2jmaA17 LEU 61 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.63 2jmaA17 LEU 61 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2jmaA17 ASP 62 H 0.02 0.06 -0.05 -0.55 8.40 7.88 2jmaA17 ASP 62 HA 0.00 0.23 0.54 -0.75 4.63 4.65 2jmaA17 ASP 62 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 2jmaA17 ASP 62 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73