============================================================================= 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 -8.531 6.316 6.217 -99.200 -91.000 TYR 15 0.840 -8.298 -2.605 1.246 -99.200 -91.000 TRP 41 1.040 -8.651 -0.058 -6.865 -99.200 -91.000 TRP6 41 1.020 -9.177 -1.211 -4.875 -99.200 -91.000 TRP 42 1.040 -1.735 5.031 -5.715 -99.200 -91.000 TRP6 42 1.020 -0.690 6.747 -4.484 -99.200 -91.000 PHE 52 1.000 -2.824 -3.578 -7.945 -99.200 -91.000 TYR 57 0.840 -9.166 2.799 2.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm9A2 MET 1 HA -0.00 -0.02 0.19 -0.75 4.52 3.93 2jm9A2 MET 1 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.07 2jm9A2 MET 1 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.53 2jm9A2 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2jm9A2 MET 1 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 2jm9A2 MET 1 HG3 -0.01 -0.02 -0.17 -0.04 2.56 2.32 2jm9A2 ASP 2 H -0.01 0.17 0.06 -0.55 8.40 8.08 2jm9A2 ASP 2 HA -0.01 0.25 0.91 -0.75 4.63 5.04 2jm9A2 ASP 2 HB2 -0.01 -0.15 0.09 -0.04 2.71 2.60 2jm9A2 ASP 2 HB3 -0.01 0.08 -0.06 -0.04 2.70 2.67 2jm9A2 GLU 3 H -0.01 0.14 0.03 -0.55 8.60 8.22 2jm9A2 GLU 3 HA -0.00 0.30 0.94 -0.75 4.29 4.77 2jm9A2 GLU 3 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 2jm9A2 GLU 3 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.15 2jm9A2 GLU 3 HB3 -0.00 0.03 0.15 -0.04 1.99 2.13 2jm9A2 GLU 3 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 2jm9A2 THR 4 H -0.01 0.22 -0.30 -0.55 8.28 7.65 2jm9A2 THR 4 HA -0.01 0.01 0.20 -0.75 4.39 3.84 2jm9A2 THR 4 HB 0.00 0.00 0.12 -0.04 4.32 4.41 2jm9A2 THR 4 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2jm9A2 GLY 5 H -0.01 -0.05 -0.43 -0.55 8.43 7.40 2jm9A2 GLY 5 HA2 -0.01 0.22 0.62 -0.51 4.01 4.33 2jm9A2 GLY 5 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2jm9A2 LYS 6 H -0.01 0.35 -0.65 -0.55 8.42 7.55 2jm9A2 LYS 6 HA -0.02 0.16 0.66 -0.75 4.32 4.36 2jm9A2 LYS 6 HB2 -0.03 0.00 -0.13 -0.04 1.87 1.67 2jm9A2 LYS 6 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.36 2jm9A2 LYS 6 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.50 2jm9A2 LYS 6 HE2 -0.05 0.19 -0.03 -0.04 2.99 3.06 2jm9A2 LYS 6 HB3 -0.04 -0.08 0.14 -0.04 1.79 1.77 2jm9A2 LYS 6 HG3 -0.02 0.01 -0.86 -0.04 1.46 0.55 2jm9A2 LYS 6 HD3 -0.02 -0.13 -0.19 -0.04 1.68 1.29 2jm9A2 LYS 6 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 2jm9A2 GLU 7 H -0.05 0.15 0.11 -0.55 8.60 8.27 2jm9A2 GLU 7 HA -0.03 0.08 0.54 -0.75 4.29 4.13 2jm9A2 GLU 7 HB2 -0.09 -0.01 0.17 -0.04 2.09 2.11 2jm9A2 GLU 7 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.22 2jm9A2 GLU 7 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.86 2jm9A2 GLU 7 HG3 -0.04 0.14 0.06 -0.04 2.34 2.46 2jm9A2 LEU 8 H -0.00 0.14 0.32 -0.55 8.37 8.28 2jm9A2 LEU 8 HA 0.01 0.29 1.05 -0.75 4.35 4.95 2jm9A2 LEU 8 HB2 0.01 -0.07 0.13 -0.04 1.64 1.67 2jm9A2 LEU 8 HG -0.00 0.24 -0.08 -0.04 1.64 1.75 2jm9A2 LEU 8 HD13 0.00 0.04 0.05 -0.04 0.93 0.98 2jm9A2 LEU 8 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 2jm9A2 LEU 8 HB3 0.02 0.03 0.05 -0.04 1.64 1.69 2jm9A2 VAL 9 H 0.04 0.73 0.37 -0.55 8.24 8.84 2jm9A2 VAL 9 HA 0.08 0.12 1.04 -0.75 4.13 4.61 2jm9A2 VAL 9 HB 0.15 0.02 -0.10 -0.04 2.12 2.15 2jm9A2 VAL 9 HG13 0.29 -0.02 -0.41 -0.04 0.97 0.79 2jm9A2 VAL 9 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.83 2jm9A2 LEU 10 H 0.04 0.66 0.33 -0.55 8.37 8.85 2jm9A2 LEU 10 HA 0.02 0.27 1.04 -0.75 4.35 4.93 2jm9A2 LEU 10 HB2 -0.00 0.01 -0.00 -0.04 1.64 1.61 2jm9A2 LEU 10 HG -0.04 0.05 -0.36 -0.04 1.64 1.25 2jm9A2 LEU 10 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2jm9A2 LEU 10 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2jm9A2 LEU 10 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.65 2jm9A2 ALA 11 H 0.01 0.60 0.27 -0.55 8.40 8.74 2jm9A2 ALA 11 HA 0.02 0.22 0.83 -0.75 4.34 4.65 2jm9A2 ALA 11 HB3 0.05 -0.01 0.02 -0.04 1.41 1.44 2jm9A2 LEU 12 H -0.14 0.71 0.31 -0.55 8.37 8.71 2jm9A2 LEU 12 HA -0.31 0.04 0.49 -0.75 4.35 3.82 2jm9A2 LEU 12 HB2 -0.64 0.08 -0.06 -0.04 1.64 0.97 2jm9A2 LEU 12 HG -0.27 -0.03 -0.06 -0.04 1.64 1.24 2jm9A2 LEU 12 HD13 -0.13 -0.03 -0.27 -0.04 0.93 0.46 2jm9A2 LEU 12 HD23 -0.21 0.02 -0.11 -0.04 0.89 0.54 2jm9A2 LEU 12 HB3 -1.32 -0.03 -0.04 -0.04 1.64 0.21 2jm9A2 TYR 13 H -0.06 0.27 -0.02 -0.55 8.29 7.93 2jm9A2 TYR 13 HA -0.01 0.14 0.80 -0.75 4.56 4.74 2jm9A2 TYR 13 HB2 -0.14 0.03 -0.08 -0.04 3.06 2.83 2jm9A2 TYR 13 HD2 -0.58 -0.03 -0.00 -0.04 7.15 6.50 2jm9A2 TYR 13 HE2 -0.27 0.18 0.03 -0.04 6.85 6.75 2jm9A2 TYR 13 HB3 -0.08 -0.01 0.14 -0.04 2.98 2.99 2jm9A2 ASP 14 H 0.21 0.15 0.18 -0.55 8.40 8.39 2jm9A2 ASP 14 HA 0.18 0.13 0.81 -0.75 4.63 5.00 2jm9A2 ASP 14 HB2 0.11 0.12 0.13 -0.04 2.71 3.03 2jm9A2 ASP 14 HB3 0.10 -0.08 0.21 -0.04 2.70 2.90 2jm9A2 TYR 15 H 0.22 0.67 0.32 -0.55 8.29 8.95 2jm9A2 TYR 15 HA 0.08 0.16 0.89 -0.75 4.56 4.94 2jm9A2 TYR 15 HB2 0.01 0.05 -0.15 -0.04 3.06 2.93 2jm9A2 TYR 15 HD2 -0.15 0.13 -0.02 -0.04 7.15 7.07 2jm9A2 TYR 15 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.80 2jm9A2 TYR 15 HB3 0.06 -0.02 0.07 -0.04 2.98 3.05 2jm9A2 GLN 16 H -0.71 0.21 0.11 -0.55 8.47 7.53 2jm9A2 GLN 16 HA -0.17 0.12 0.91 -0.75 4.36 4.47 2jm9A2 GLN 16 HB2 -0.12 -0.00 -0.05 -0.04 2.15 1.94 2jm9A2 GLN 16 HG2 -0.08 -0.00 -0.08 -0.04 2.40 2.20 2jm9A2 GLN 16 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2jm9A2 GLN 16 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 2jm9A2 GLN 16 HB3 -0.23 -0.01 0.05 -0.04 2.02 1.79 2jm9A2 GLN 16 HG3 -0.11 0.13 -0.17 -0.04 2.39 2.21 2jm9A2 GLU 17 H -0.12 0.13 -0.05 -0.55 8.60 8.02 2jm9A2 GLU 17 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 2jm9A2 GLU 17 HB2 0.04 0.21 -0.12 -0.04 2.09 2.19 2jm9A2 GLU 17 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.26 2jm9A2 GLU 17 HB3 0.07 -0.09 -0.54 -0.04 1.99 1.39 2jm9A2 GLU 17 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.23 2jm9A2 LYS 18 H 0.01 0.12 0.24 -0.55 8.42 8.23 2jm9A2 LYS 18 HA -0.04 0.15 0.52 -0.75 4.32 4.19 2jm9A2 LYS 18 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 2jm9A2 LYS 18 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 2jm9A2 LYS 18 HD2 0.09 -0.01 0.02 -0.04 1.69 1.74 2jm9A2 LYS 18 HE2 0.38 -0.01 0.00 -0.04 2.99 3.32 2jm9A2 LYS 18 HB3 0.00 0.00 0.09 -0.04 1.79 1.85 2jm9A2 LYS 18 HG3 -0.03 0.13 0.09 -0.04 1.46 1.61 2jm9A2 LYS 18 HD3 0.11 0.00 0.02 -0.04 1.68 1.78 2jm9A2 LYS 18 HE3 0.53 0.02 0.03 -0.04 2.99 3.53 2jm9A2 SER 19 H 0.00 0.06 -0.08 -0.55 8.46 7.89 2jm9A2 SER 19 HA -0.02 0.27 0.73 -0.75 4.49 4.71 2jm9A2 SER 19 HB2 -0.07 -0.11 -0.01 -0.04 3.95 3.72 2jm9A2 SER 19 HB3 -0.05 0.06 0.08 -0.04 3.93 3.98 2jm9A2 PRO 20 HA 0.02 0.14 0.35 -0.51 4.44 4.44 2jm9A2 PRO 20 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2jm9A2 PRO 20 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2jm9A2 PRO 20 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 2jm9A2 PRO 20 HB3 0.01 0.06 0.15 -0.04 2.02 2.19 2jm9A2 PRO 20 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2jm9A2 PRO 20 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 2jm9A2 ALA 21 H -0.00 -0.06 -0.82 -0.55 8.40 6.97 2jm9A2 ALA 21 HA 0.08 0.23 0.76 -0.75 4.34 4.65 2jm9A2 ALA 21 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 2jm9A2 GLU 22 H 0.07 0.40 0.01 -0.55 8.60 8.53 2jm9A2 GLU 22 HA 0.25 0.06 0.95 -0.75 4.29 4.79 2jm9A2 GLU 22 HB2 0.20 -0.17 0.08 -0.04 2.09 2.16 2jm9A2 GLU 22 HG2 0.03 0.01 -0.16 -0.04 2.34 2.19 2jm9A2 GLU 22 HB3 0.45 0.27 0.16 -0.04 1.99 2.84 2jm9A2 GLU 22 HG3 0.03 -0.07 0.06 -0.04 2.34 2.31 2jm9A2 VAL 23 H 0.25 0.45 0.07 -0.55 8.24 8.46 2jm9A2 VAL 23 HA 0.09 0.17 0.83 -0.75 4.13 4.47 2jm9A2 VAL 23 HB 0.09 0.06 -0.15 -0.04 2.12 2.07 2jm9A2 VAL 23 HG13 0.06 0.02 -0.49 -0.04 0.97 0.53 2jm9A2 VAL 23 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.78 2jm9A2 THR 24 H 0.07 0.17 0.11 -0.55 8.28 8.08 2jm9A2 THR 24 HA 0.08 0.21 0.72 -0.75 4.39 4.65 2jm9A2 THR 24 HB 0.03 -0.00 0.20 -0.04 4.32 4.51 2jm9A2 THR 24 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 2jm9A2 MET 25 H 0.17 0.35 0.37 -0.55 8.47 8.81 2jm9A2 MET 25 HA 0.08 0.18 0.83 -0.75 4.52 4.87 2jm9A2 MET 25 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 2jm9A2 MET 25 HG2 0.23 0.03 0.00 -0.04 2.63 2.84 2jm9A2 MET 25 HE3 0.10 -0.00 -0.18 -0.04 2.10 1.98 2jm9A2 MET 25 HB3 0.12 0.04 -0.22 -0.04 2.03 1.93 2jm9A2 MET 25 HG3 0.19 0.01 -0.26 -0.04 2.56 2.45 2jm9A2 LYS 26 H 0.08 0.24 0.16 -0.55 8.42 8.34 2jm9A2 LYS 26 HA 0.11 0.03 0.66 -0.75 4.32 4.37 2jm9A2 LYS 26 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 2jm9A2 LYS 26 HG2 0.04 0.07 -0.22 -0.04 1.46 1.31 2jm9A2 LYS 26 HD2 0.04 0.03 -0.16 -0.04 1.69 1.56 2jm9A2 LYS 26 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2jm9A2 LYS 26 HB3 0.07 0.06 -0.14 -0.04 1.79 1.74 2jm9A2 LYS 26 HG3 0.04 0.03 -0.08 -0.04 1.46 1.40 2jm9A2 LYS 26 HD3 0.05 -0.13 -0.06 -0.04 1.68 1.50 2jm9A2 LYS 26 HE3 0.03 0.00 -0.05 -0.04 2.99 2.94 2jm9A2 LYS 27 H 0.07 0.02 -0.20 -0.55 8.42 7.76 2jm9A2 LYS 27 HA -0.01 0.38 0.25 -0.75 4.32 4.19 2jm9A2 LYS 27 HB2 -0.00 0.02 -0.14 -0.04 1.87 1.70 2jm9A2 LYS 27 HG2 -0.01 -0.06 -0.11 -0.04 1.46 1.23 2jm9A2 LYS 27 HD2 -0.14 0.35 0.08 -0.04 1.69 1.95 2jm9A2 LYS 27 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2jm9A2 LYS 27 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 2jm9A2 LYS 27 HG3 -0.04 0.05 -0.11 -0.04 1.46 1.32 2jm9A2 LYS 27 HD3 -0.04 -0.09 0.05 -0.04 1.68 1.57 2jm9A2 LYS 27 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 2jm9A2 GLY 28 H -0.01 0.39 0.32 -0.55 8.43 8.58 2jm9A2 GLY 28 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2jm9A2 GLY 28 HA3 0.00 0.18 0.82 -0.51 4.01 4.50 2jm9A2 ASP 29 H 0.02 0.27 0.13 -0.55 8.40 8.28 2jm9A2 ASP 29 HA 0.02 0.15 0.83 -0.75 4.63 4.88 2jm9A2 ASP 29 HB2 0.04 0.08 0.17 -0.04 2.71 2.97 2jm9A2 ASP 29 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.63 2jm9A2 ILE 30 H 0.02 0.18 0.19 -0.55 8.25 8.09 2jm9A2 ILE 30 HA 0.02 0.33 1.13 -0.75 4.18 4.91 2jm9A2 ILE 30 HB 0.01 -0.03 0.20 -0.04 1.89 2.03 2jm9A2 ILE 30 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.45 2jm9A2 ILE 30 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2jm9A2 ILE 30 HD13 0.01 -0.04 -0.24 -0.04 0.88 0.58 2jm9A2 ILE 30 HG13 0.01 0.03 -0.04 -0.04 1.21 1.17 2jm9A2 LEU 31 H 0.04 0.62 0.25 -0.55 8.37 8.74 2jm9A2 LEU 31 HA 0.03 0.21 0.74 -0.75 4.35 4.58 2jm9A2 LEU 31 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.58 2jm9A2 LEU 31 HG 0.08 0.01 -0.22 -0.04 1.64 1.47 2jm9A2 LEU 31 HD13 0.05 0.03 -0.32 -0.04 0.93 0.65 2jm9A2 LEU 31 HD23 0.05 0.01 -0.40 -0.04 0.89 0.51 2jm9A2 LEU 31 HB3 0.06 -0.01 -0.20 -0.04 1.64 1.45 2jm9A2 THR 32 H 0.02 0.45 0.26 -0.55 8.28 8.46 2jm9A2 THR 32 HA -0.00 0.22 0.90 -0.75 4.39 4.75 2jm9A2 THR 32 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 2jm9A2 THR 32 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 2jm9A2 LEU 33 H -0.03 0.78 0.23 -0.55 8.37 8.80 2jm9A2 LEU 33 HA -0.06 0.04 0.47 -0.75 4.35 4.05 2jm9A2 LEU 33 HB2 -0.12 0.15 0.12 -0.04 1.64 1.75 2jm9A2 LEU 33 HG -0.01 -0.00 -0.23 -0.04 1.64 1.36 2jm9A2 LEU 33 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.29 2jm9A2 LEU 33 HD23 -0.14 -0.00 -0.23 -0.04 0.89 0.47 2jm9A2 LEU 33 HB3 -0.23 -0.07 -0.16 -0.04 1.64 1.14 2jm9A2 LEU 34 H -0.11 0.62 0.42 -0.55 8.37 8.76 2jm9A2 LEU 34 HA -0.08 0.16 0.85 -0.75 4.35 4.52 2jm9A2 LEU 34 HB2 -0.14 0.02 -0.06 -0.04 1.64 1.41 2jm9A2 LEU 34 HG -0.07 0.03 -0.15 -0.04 1.64 1.42 2jm9A2 LEU 34 HD13 -0.07 -0.00 -0.28 -0.04 0.93 0.53 2jm9A2 LEU 34 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.54 2jm9A2 LEU 34 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.45 2jm9A2 ASN 35 H -0.16 0.50 0.24 -0.55 8.53 8.57 2jm9A2 ASN 35 HA -0.13 0.13 0.77 -0.75 4.76 4.78 2jm9A2 ASN 35 HB2 -0.08 0.13 -0.14 -0.04 2.88 2.75 2jm9A2 ASN 35 HD21 0.04 0.06 -0.01 -0.04 7.03 7.08 2jm9A2 ASN 35 HD22 0.07 0.00 0.00 -0.04 7.74 7.78 2jm9A2 ASN 35 HB3 -0.13 -0.07 0.19 -0.04 2.79 2.73 2jm9A2 SER 36 H -0.25 0.23 0.08 -0.55 8.46 7.97 2jm9A2 SER 36 HA -0.73 0.24 1.00 -0.75 4.49 4.24 2jm9A2 SER 36 HB2 -1.92 0.08 0.14 -0.04 3.95 2.21 2jm9A2 SER 36 HB3 -1.41 -0.01 -0.10 -0.04 3.93 2.37 2jm9A2 THR 37 H -0.06 0.06 -0.00 -0.55 8.28 7.73 2jm9A2 THR 37 HA 0.01 0.18 0.55 -0.75 4.39 4.37 2jm9A2 THR 37 HB -0.02 -0.02 0.09 -0.04 4.32 4.34 2jm9A2 THR 37 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 2jm9A2 ASN 38 H 0.18 0.01 -0.26 -0.55 8.53 7.91 2jm9A2 ASN 38 HA 0.19 0.14 0.82 -0.75 4.76 5.15 2jm9A2 ASN 38 HB2 0.27 -0.01 0.09 -0.04 2.88 3.19 2jm9A2 ASN 38 HD21 0.21 0.06 0.03 -0.04 7.03 7.29 2jm9A2 ASN 38 HD22 0.29 0.01 0.02 -0.04 7.74 8.03 2jm9A2 ASN 38 HB3 0.45 0.58 0.24 -0.04 2.79 4.01 2jm9A2 LYS 39 H 0.18 0.14 0.14 -0.55 8.42 8.32 2jm9A2 LYS 39 HA 0.28 0.28 0.60 -0.75 4.32 4.73 2jm9A2 LYS 39 HB2 0.07 0.02 0.14 -0.04 1.87 2.05 2jm9A2 LYS 39 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.43 2jm9A2 LYS 39 HD2 0.13 -0.17 0.19 -0.04 1.69 1.79 2jm9A2 LYS 39 HE2 0.08 -0.02 0.01 -0.04 2.99 3.01 2jm9A2 LYS 39 HB3 0.14 0.08 -0.01 -0.04 1.79 1.96 2jm9A2 LYS 39 HG3 0.06 0.03 0.01 -0.04 1.46 1.52 2jm9A2 LYS 39 HD3 0.08 0.01 0.06 -0.04 1.68 1.78 2jm9A2 LYS 39 HE3 0.12 0.02 -0.09 -0.04 2.99 3.00 2jm9A2 ASP 40 H 0.16 -0.09 -0.14 -0.55 8.40 7.78 2jm9A2 ASP 40 HA -0.24 0.24 0.84 -0.75 4.63 4.72 2jm9A2 ASP 40 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 2jm9A2 ASP 40 HB3 -0.41 0.00 0.02 -0.04 2.70 2.27 2jm9A2 TRP 41 H 0.32 -0.04 -0.02 -0.55 7.97 7.68 2jm9A2 TRP 41 HA 0.06 0.22 1.01 -0.75 4.62 5.15 2jm9A2 TRP 41 HB2 0.14 -0.05 0.04 -0.04 3.23 3.33 2jm9A2 TRP 41 HD1 -0.00 -0.06 -0.09 -0.04 7.22 7.02 2jm9A2 TRP 41 HE1 -0.03 0.03 -0.08 -0.04 10.20 10.08 2jm9A2 TRP 41 HE3 0.03 0.00 -0.41 -0.04 7.59 7.17 2jm9A2 TRP 41 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.35 2jm9A2 TRP 41 HZ3 -0.05 0.03 -0.15 -0.04 7.13 6.92 2jm9A2 TRP 41 HH2 0.07 0.02 -0.04 -0.04 7.19 7.19 2jm9A2 TRP 41 HB3 0.28 0.04 -0.11 -0.04 3.23 3.40 2jm9A2 TRP 42 H 0.38 0.82 0.27 -0.55 7.97 8.89 2jm9A2 TRP 42 HA 0.13 0.25 1.13 -0.75 4.62 5.38 2jm9A2 TRP 42 HB2 0.04 0.01 -0.04 -0.04 3.23 3.19 2jm9A2 TRP 42 HD1 0.11 0.16 -0.49 -0.04 7.22 6.96 2jm9A2 TRP 42 HE1 0.04 0.25 0.02 -0.04 10.20 10.47 2jm9A2 TRP 42 HE3 0.01 -0.04 -0.18 -0.04 7.59 7.34 2jm9A2 TRP 42 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2jm9A2 TRP 42 HZ3 -0.00 -0.07 -0.20 -0.04 7.13 6.82 2jm9A2 TRP 42 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 2jm9A2 TRP 42 HB3 0.02 -0.00 -0.13 -0.04 3.23 3.08 2jm9A2 LYS 43 H -0.02 0.61 0.33 -0.55 8.42 8.78 2jm9A2 LYS 43 HA -0.37 0.16 0.81 -0.75 4.32 4.17 2jm9A2 LYS 43 HB2 -1.90 -0.02 0.04 -0.04 1.87 -0.05 2jm9A2 LYS 43 HG2 -0.30 0.01 -0.29 -0.04 1.46 0.84 2jm9A2 LYS 43 HD2 -0.19 0.04 -0.14 -0.04 1.69 1.36 2jm9A2 LYS 43 HE2 -0.32 -0.04 -0.03 -0.04 2.99 2.55 2jm9A2 LYS 43 HB3 -0.43 -0.11 0.20 -0.04 1.79 1.40 2jm9A2 LYS 43 HG3 -0.62 0.03 -0.28 -0.04 1.46 0.55 2jm9A2 LYS 43 HD3 -0.43 0.02 -0.10 -0.04 1.68 1.13 2jm9A2 LYS 43 HE3 -0.18 -0.04 -0.14 -0.04 2.99 2.59 2jm9A2 VAL 44 H -0.06 0.83 0.43 -0.55 8.24 8.88 2jm9A2 VAL 44 HA -0.03 0.18 1.02 -0.75 4.13 4.54 2jm9A2 VAL 44 HB 0.04 -0.06 -0.11 -0.04 2.12 1.95 2jm9A2 VAL 44 HG13 0.12 -0.02 -0.47 -0.04 0.97 0.55 2jm9A2 VAL 44 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 2jm9A2 GLU 45 H -0.00 0.50 0.26 -0.55 8.60 8.81 2jm9A2 GLU 45 HA 0.00 0.37 1.01 -0.75 4.29 4.92 2jm9A2 GLU 45 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 2jm9A2 GLU 45 HG2 0.00 -0.09 -0.62 -0.04 2.34 1.58 2jm9A2 GLU 45 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 2jm9A2 GLU 45 HG3 -0.00 0.02 -0.50 -0.04 2.34 1.81 2jm9A2 VAL 46 H 0.02 0.80 0.19 -0.55 8.24 8.70 2jm9A2 VAL 46 HA 0.02 0.16 0.98 -0.75 4.13 4.54 2jm9A2 VAL 46 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2jm9A2 VAL 46 HG13 0.04 0.00 -0.02 -0.04 0.97 0.95 2jm9A2 VAL 46 HG23 0.05 0.03 -0.02 -0.04 0.95 0.98 2jm9A2 ASN 47 H 0.01 0.24 0.04 -0.55 8.53 8.27 2jm9A2 ASN 47 HA 0.01 0.07 0.39 -0.75 4.76 4.47 2jm9A2 ASN 47 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 2jm9A2 ASN 47 HD21 0.02 -0.02 -0.20 -0.04 7.03 6.79 2jm9A2 ASN 47 HD22 0.02 0.04 -0.09 -0.04 7.74 7.67 2jm9A2 ASN 47 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 2jm9A2 ASP 48 H 0.01 0.55 0.67 -0.55 8.40 9.09 2jm9A2 ASP 48 HA 0.01 0.22 0.68 -0.75 4.63 4.78 2jm9A2 ASP 48 HB2 0.01 0.03 -0.14 -0.04 2.71 2.56 2jm9A2 ASP 48 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2jm9A2 ARG 49 H 0.02 0.57 0.28 -0.55 8.46 8.77 2jm9A2 ARG 49 HA 0.02 0.14 0.67 -0.75 4.34 4.41 2jm9A2 ARG 49 HB2 0.03 -0.02 0.27 -0.04 1.90 2.14 2jm9A2 ARG 49 HG2 0.02 -0.06 0.08 -0.04 1.67 1.67 2jm9A2 ARG 49 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2jm9A2 ARG 49 HB3 0.03 0.04 0.02 -0.04 1.80 1.85 2jm9A2 ARG 49 HG3 0.03 0.00 0.07 -0.04 1.67 1.72 2jm9A2 ARG 49 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 2jm9A2 GLN 50 H 0.01 0.24 0.22 -0.55 8.47 8.39 2jm9A2 GLN 50 HA -0.01 0.21 0.95 -0.75 4.36 4.76 2jm9A2 GLN 50 HB2 -0.00 0.00 0.15 -0.04 2.15 2.26 2jm9A2 GLN 50 HG2 -0.03 -0.02 -0.13 -0.04 2.40 2.18 2jm9A2 GLN 50 HE21 -0.01 0.10 -0.07 -0.04 6.97 6.94 2jm9A2 GLN 50 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 2jm9A2 GLN 50 HB3 -0.03 -0.02 -0.05 -0.04 2.02 1.88 2jm9A2 GLN 50 HG3 -0.01 0.04 -0.19 -0.04 2.39 2.19 2jm9A2 GLY 51 H -0.02 0.74 0.34 -0.55 8.43 8.95 2jm9A2 GLY 51 HA2 0.07 0.21 0.49 -0.51 4.01 4.27 2jm9A2 GLY 51 HA3 0.09 -0.01 -0.00 -0.51 4.01 3.57 2jm9A2 PHE 52 H 0.35 0.75 0.47 -0.55 8.34 9.35 2jm9A2 PHE 52 HA 0.16 0.11 0.73 -0.75 4.62 4.87 2jm9A2 PHE 52 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 2jm9A2 PHE 52 HD2 0.12 0.10 -0.14 -0.04 7.28 7.32 2jm9A2 PHE 52 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 2jm9A2 PHE 52 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 2jm9A2 PHE 52 HB3 0.24 -0.03 -0.12 -0.04 3.06 3.11 2jm9A2 VAL 53 H 0.34 0.67 0.29 -0.55 8.24 8.99 2jm9A2 VAL 53 HA -0.00 0.11 0.51 -0.75 4.13 4.00 2jm9A2 VAL 53 HB -0.19 0.03 0.07 -0.04 2.12 1.98 2jm9A2 VAL 53 HG13 0.16 0.01 -0.24 -0.04 0.97 0.86 2jm9A2 VAL 53 HG23 0.09 0.04 -0.17 -0.04 0.95 0.87 2jm9A2 PRO 54 HA -0.85 0.22 0.65 -0.51 4.44 3.95 2jm9A2 PRO 54 HB2 -0.46 -0.06 0.07 -0.04 2.28 1.78 2jm9A2 PRO 54 HG2 -1.66 0.08 0.06 -0.04 2.03 0.47 2jm9A2 PRO 54 HD2 -1.07 0.14 0.17 -0.04 3.68 2.87 2jm9A2 PRO 54 HB3 -0.67 0.07 0.12 -0.04 2.02 1.50 2jm9A2 PRO 54 HG3 -1.07 0.06 0.07 -0.04 2.03 1.05 2jm9A2 PRO 54 HD3 -1.46 0.14 0.15 -0.04 3.65 2.45 2jm9A2 ALA 55 H -0.49 0.68 0.21 -0.55 8.40 8.25 2jm9A2 ALA 55 HA -0.79 0.08 0.36 -0.75 4.34 3.23 2jm9A2 ALA 55 HB3 -1.12 0.03 -0.19 -0.04 1.41 0.09 2jm9A2 ALA 56 H -0.31 0.08 -0.26 -0.55 8.40 7.37 2jm9A2 ALA 56 HA -0.16 0.16 0.45 -0.75 4.34 4.04 2jm9A2 ALA 56 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2jm9A2 TYR 57 H 0.01 0.37 -0.73 -0.55 8.29 7.39 2jm9A2 TYR 57 HA 0.28 0.15 0.70 -0.75 4.56 4.94 2jm9A2 TYR 57 HB2 -0.13 0.19 0.05 -0.04 3.06 3.14 2jm9A2 TYR 57 HD2 0.04 -0.07 -0.30 -0.04 7.15 6.77 2jm9A2 TYR 57 HE2 -0.03 0.10 -0.05 -0.04 6.85 6.84 2jm9A2 TYR 57 HB3 0.06 -0.06 0.09 -0.04 2.98 3.03 2jm9A2 VAL 58 H -0.10 0.38 -0.36 -0.55 8.24 7.61 2jm9A2 VAL 58 HA -0.02 0.32 1.07 -0.75 4.13 4.75 2jm9A2 VAL 58 HB -0.03 0.02 -0.16 -0.04 2.12 1.92 2jm9A2 VAL 58 HG13 0.16 -0.01 -0.28 -0.04 0.97 0.80 2jm9A2 VAL 58 HG23 0.10 -0.00 -0.28 -0.04 0.95 0.72 2jm9A2 LYS 59 H 0.01 0.43 0.29 -0.55 8.42 8.60 2jm9A2 LYS 59 HA 0.00 0.18 0.85 -0.75 4.32 4.60 2jm9A2 LYS 59 HB2 -0.06 0.03 -0.11 -0.04 1.87 1.69 2jm9A2 LYS 59 HG2 0.02 0.12 -0.01 -0.04 1.46 1.54 2jm9A2 LYS 59 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2jm9A2 LYS 59 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 2jm9A2 LYS 59 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 2jm9A2 LYS 59 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 2jm9A2 LYS 59 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 2jm9A2 LYS 59 HE3 0.00 0.25 -0.05 -0.04 2.99 3.15 2jm9A2 LYS 60 H 0.13 0.16 0.11 -0.55 8.42 8.27 2jm9A2 LYS 60 HA 0.13 0.10 0.59 -0.75 4.32 4.38 2jm9A2 LYS 60 HB2 0.09 0.01 0.12 -0.04 1.87 2.05 2jm9A2 LYS 60 HG2 0.31 -0.01 0.05 -0.04 1.46 1.77 2jm9A2 LYS 60 HD2 0.06 0.05 0.06 -0.04 1.69 1.81 2jm9A2 LYS 60 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.79 2jm9A2 LYS 60 HB3 0.07 -0.09 -0.05 -0.04 1.79 1.68 2jm9A2 LYS 60 HG3 0.13 0.02 0.02 -0.04 1.46 1.59 2jm9A2 LYS 60 HD3 0.12 -0.03 -0.07 -0.04 1.68 1.66 2jm9A2 LYS 60 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2jm9A2 LEU 61 H 0.05 0.58 0.46 -0.55 8.37 8.92 2jm9A2 LEU 61 HA 0.02 0.14 0.77 -0.75 4.35 4.53 2jm9A2 LEU 61 HB2 0.02 0.03 0.01 -0.04 1.64 1.65 2jm9A2 LEU 61 HG 0.03 -0.09 -0.21 -0.04 1.64 1.33 2jm9A2 LEU 61 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 2jm9A2 LEU 61 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2jm9A2 LEU 61 HB3 0.01 -0.00 0.00 -0.04 1.64 1.61 2jm9A2 ASP 62 H 0.03 0.20 0.05 -0.55 8.40 8.14 2jm9A2 ASP 62 HA 0.01 0.27 0.61 -0.75 4.63 4.78 2jm9A2 ASP 62 HB2 0.00 -0.07 0.08 -0.04 2.71 2.69 2jm9A2 ASP 62 HB3 0.00 0.02 0.05 -0.04 2.70 2.74