============================================================================= 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 -8.491 6.303 6.002 -99.200 -91.000 TYR 15 0.840 -8.323 -2.483 1.699 -99.200 -91.000 TRP 41 1.040 -8.796 -0.235 -6.616 -99.200 -91.000 TRP6 41 1.020 -9.104 -1.487 -4.640 -99.200 -91.000 TRP 42 1.040 -1.994 4.821 -5.943 -99.200 -91.000 TRP6 42 1.020 -1.203 6.593 -4.616 -99.200 -91.000 PHE 52 1.000 -2.766 -3.723 -7.953 -99.200 -91.000 TYR 57 0.840 -9.183 2.702 2.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm9A20 MET 1 HA -0.00 -0.07 0.15 -0.75 4.52 3.84 2jm9A20 MET 1 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 2jm9A20 MET 1 HG2 -0.01 0.00 -0.10 -0.04 2.63 2.48 2jm9A20 MET 1 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2jm9A20 MET 1 HB3 -0.00 -0.00 -0.08 -0.04 2.03 1.90 2jm9A20 MET 1 HG3 -0.01 -0.04 -0.23 -0.04 2.56 2.24 2jm9A20 ASP 2 H -0.00 0.09 -0.10 -0.55 8.40 7.84 2jm9A20 ASP 2 HA 0.00 0.09 0.47 -0.75 4.63 4.44 2jm9A20 ASP 2 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 2jm9A20 ASP 2 HB3 0.00 0.20 -0.01 -0.04 2.70 2.85 2jm9A20 GLU 3 H -0.00 0.28 0.01 -0.55 8.60 8.34 2jm9A20 GLU 3 HA -0.00 0.16 0.80 -0.75 4.29 4.49 2jm9A20 GLU 3 HB2 -0.01 -0.03 -0.24 -0.04 2.09 1.77 2jm9A20 GLU 3 HG2 -0.01 0.11 0.04 -0.04 2.34 2.44 2jm9A20 GLU 3 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2jm9A20 GLU 3 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 2jm9A20 THR 4 H -0.00 0.20 0.07 -0.55 8.28 8.00 2jm9A20 THR 4 HA -0.00 0.19 0.86 -0.75 4.39 4.69 2jm9A20 THR 4 HB 0.00 0.03 0.08 -0.04 4.32 4.39 2jm9A20 THR 4 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 2jm9A20 GLY 5 H -0.01 0.10 -0.13 -0.55 8.43 7.85 2jm9A20 GLY 5 HA2 -0.01 0.26 0.84 -0.51 4.01 4.59 2jm9A20 GLY 5 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.85 2jm9A20 LYS 6 H -0.01 0.08 -0.50 -0.55 8.42 7.44 2jm9A20 LYS 6 HA -0.02 0.21 0.81 -0.75 4.32 4.57 2jm9A20 LYS 6 HB2 -0.02 0.03 -0.02 -0.04 1.87 1.81 2jm9A20 LYS 6 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 2jm9A20 LYS 6 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 2jm9A20 LYS 6 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.89 2jm9A20 LYS 6 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.83 2jm9A20 LYS 6 HG3 -0.02 -0.14 -0.30 -0.04 1.46 0.97 2jm9A20 LYS 6 HD3 -0.02 -0.01 -0.12 -0.04 1.68 1.49 2jm9A20 LYS 6 HE3 -0.04 0.24 0.05 -0.04 2.99 3.20 2jm9A20 GLU 7 H -0.04 0.14 0.13 -0.55 8.60 8.29 2jm9A20 GLU 7 HA -0.02 0.10 0.70 -0.75 4.29 4.31 2jm9A20 GLU 7 HB2 -0.05 0.07 0.07 -0.04 2.09 2.13 2jm9A20 GLU 7 HG2 -0.08 -0.05 0.12 -0.04 2.34 2.29 2jm9A20 GLU 7 HB3 -0.05 0.01 0.14 -0.04 1.99 2.05 2jm9A20 GLU 7 HG3 -0.12 -0.02 -0.01 -0.04 2.34 2.16 2jm9A20 LEU 8 H -0.01 0.13 0.27 -0.55 8.37 8.21 2jm9A20 LEU 8 HA 0.00 0.21 0.97 -0.75 4.35 4.78 2jm9A20 LEU 8 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 2jm9A20 LEU 8 HG -0.00 0.25 -0.11 -0.04 1.64 1.73 2jm9A20 LEU 8 HD13 0.00 0.03 -0.00 -0.04 0.93 0.92 2jm9A20 LEU 8 HD23 0.00 0.01 -0.26 -0.04 0.89 0.60 2jm9A20 LEU 8 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 2jm9A20 VAL 9 H 0.03 0.70 0.35 -0.55 8.24 8.77 2jm9A20 VAL 9 HA 0.06 0.15 0.94 -0.75 4.13 4.54 2jm9A20 VAL 9 HB 0.14 0.01 -0.14 -0.04 2.12 2.09 2jm9A20 VAL 9 HG13 0.20 -0.02 -0.43 -0.04 0.97 0.68 2jm9A20 VAL 9 HG23 0.11 -0.00 -0.26 -0.04 0.95 0.75 2jm9A20 LEU 10 H 0.04 0.73 0.30 -0.55 8.37 8.90 2jm9A20 LEU 10 HA 0.01 0.26 1.05 -0.75 4.35 4.92 2jm9A20 LEU 10 HB2 -0.00 0.00 -0.02 -0.04 1.64 1.58 2jm9A20 LEU 10 HG -0.04 0.04 -0.46 -0.04 1.64 1.14 2jm9A20 LEU 10 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2jm9A20 LEU 10 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.69 2jm9A20 LEU 10 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.67 2jm9A20 ALA 11 H 0.01 0.83 0.28 -0.55 8.40 8.97 2jm9A20 ALA 11 HA 0.02 0.17 0.81 -0.75 4.34 4.59 2jm9A20 ALA 11 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 2jm9A20 LEU 12 H -0.14 0.63 0.31 -0.55 8.37 8.62 2jm9A20 LEU 12 HA -0.28 0.02 0.44 -0.75 4.35 3.77 2jm9A20 LEU 12 HB2 -0.73 0.06 -0.00 -0.04 1.64 0.92 2jm9A20 LEU 12 HG -0.27 -0.03 -0.05 -0.04 1.64 1.25 2jm9A20 LEU 12 HD13 -0.13 -0.01 -0.22 -0.04 0.93 0.52 2jm9A20 LEU 12 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.50 2jm9A20 LEU 12 HB3 -1.28 -0.03 -0.05 -0.04 1.64 0.23 2jm9A20 TYR 13 H -0.10 0.23 0.01 -0.55 8.29 7.89 2jm9A20 TYR 13 HA -0.02 0.21 0.93 -0.75 4.56 4.92 2jm9A20 TYR 13 HB2 -0.17 0.00 -0.09 -0.04 3.06 2.77 2jm9A20 TYR 13 HD2 -0.65 -0.02 -0.01 -0.04 7.15 6.43 2jm9A20 TYR 13 HE2 -0.28 0.22 0.05 -0.04 6.85 6.80 2jm9A20 TYR 13 HB3 -0.09 -0.01 0.08 -0.04 2.98 2.92 2jm9A20 ASP 14 H 0.22 0.16 0.15 -0.55 8.40 8.38 2jm9A20 ASP 14 HA 0.17 0.11 0.81 -0.75 4.63 4.96 2jm9A20 ASP 14 HB2 0.10 -0.04 0.18 -0.04 2.71 2.91 2jm9A20 ASP 14 HB3 0.12 0.01 0.19 -0.04 2.70 2.97 2jm9A20 TYR 15 H 0.24 0.76 0.38 -0.55 8.29 9.12 2jm9A20 TYR 15 HA 0.09 0.17 0.93 -0.75 4.56 5.00 2jm9A20 TYR 15 HB2 0.12 0.01 -0.13 -0.04 3.06 3.02 2jm9A20 TYR 15 HD2 -0.15 0.11 -0.03 -0.04 7.15 7.03 2jm9A20 TYR 15 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.74 2jm9A20 TYR 15 HB3 0.07 -0.02 0.08 -0.04 2.98 3.06 2jm9A20 GLN 16 H -0.87 0.22 0.14 -0.55 8.47 7.42 2jm9A20 GLN 16 HA -0.15 0.09 0.89 -0.75 4.36 4.43 2jm9A20 GLN 16 HB2 -0.11 0.03 -0.11 -0.04 2.15 1.92 2jm9A20 GLN 16 HG2 -0.07 -0.01 -0.07 -0.04 2.40 2.21 2jm9A20 GLN 16 HE21 -0.04 0.10 -0.02 -0.04 6.97 6.97 2jm9A20 GLN 16 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 2jm9A20 GLN 16 HB3 -0.22 -0.01 0.05 -0.04 2.02 1.80 2jm9A20 GLN 16 HG3 -0.11 0.18 -0.25 -0.04 2.39 2.17 2jm9A20 GLU 17 H -0.08 0.10 -0.11 -0.55 8.60 7.96 2jm9A20 GLU 17 HA 0.05 -0.02 0.32 -0.75 4.29 3.88 2jm9A20 GLU 17 HB2 0.05 0.22 -0.12 -0.04 2.09 2.19 2jm9A20 GLU 17 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 2jm9A20 GLU 17 HB3 0.07 -0.09 -0.46 -0.04 1.99 1.47 2jm9A20 GLU 17 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.21 2jm9A20 LYS 18 H 0.06 0.11 0.23 -0.55 8.42 8.27 2jm9A20 LYS 18 HA -0.03 0.18 0.65 -0.75 4.32 4.36 2jm9A20 LYS 18 HB2 0.08 -0.05 0.07 -0.04 1.87 1.93 2jm9A20 LYS 18 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 2jm9A20 LYS 18 HD2 0.10 -0.01 0.03 -0.04 1.69 1.77 2jm9A20 LYS 18 HE2 0.34 -0.01 0.00 -0.04 2.99 3.29 2jm9A20 LYS 18 HB3 0.03 0.00 0.14 -0.04 1.79 1.91 2jm9A20 LYS 18 HG3 0.02 0.07 0.11 -0.04 1.46 1.61 2jm9A20 LYS 18 HD3 0.12 0.01 0.03 -0.04 1.68 1.79 2jm9A20 LYS 18 HE3 0.61 -0.00 0.02 -0.04 2.99 3.57 2jm9A20 SER 19 H 0.02 0.10 -0.12 -0.55 8.46 7.91 2jm9A20 SER 19 HA -0.02 0.23 0.60 -0.75 4.49 4.54 2jm9A20 SER 19 HB2 -0.08 -0.11 -0.06 -0.04 3.95 3.67 2jm9A20 SER 19 HB3 -0.06 0.04 0.09 -0.04 3.93 3.96 2jm9A20 PRO 20 HA 0.02 0.14 0.38 -0.51 4.44 4.46 2jm9A20 PRO 20 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2jm9A20 PRO 20 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2jm9A20 PRO 20 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 2jm9A20 PRO 20 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2jm9A20 PRO 20 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 2jm9A20 PRO 20 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2jm9A20 ALA 21 H -0.01 -0.04 -0.75 -0.55 8.40 7.05 2jm9A20 ALA 21 HA 0.09 0.21 0.71 -0.75 4.34 4.60 2jm9A20 ALA 21 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 2jm9A20 GLU 22 H 0.07 0.44 -0.06 -0.55 8.60 8.50 2jm9A20 GLU 22 HA 0.26 0.15 0.99 -0.75 4.29 4.94 2jm9A20 GLU 22 HB2 0.18 -0.18 0.11 -0.04 2.09 2.16 2jm9A20 GLU 22 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 2jm9A20 GLU 22 HB3 0.44 0.22 0.19 -0.04 1.99 2.79 2jm9A20 GLU 22 HG3 0.02 -0.08 0.03 -0.04 2.34 2.27 2jm9A20 VAL 23 H 0.24 0.47 0.13 -0.55 8.24 8.53 2jm9A20 VAL 23 HA 0.09 0.19 0.81 -0.75 4.13 4.47 2jm9A20 VAL 23 HB 0.08 0.06 -0.11 -0.04 2.12 2.10 2jm9A20 VAL 23 HG13 0.06 -0.00 -0.41 -0.04 0.97 0.58 2jm9A20 VAL 23 HG23 0.11 -0.02 -0.26 -0.04 0.95 0.73 2jm9A20 THR 24 H 0.07 0.18 0.10 -0.55 8.28 8.09 2jm9A20 THR 24 HA 0.09 0.09 0.58 -0.75 4.39 4.40 2jm9A20 THR 24 HB 0.04 0.01 0.17 -0.04 4.32 4.50 2jm9A20 THR 24 HG23 0.02 0.07 -0.02 -0.04 1.22 1.25 2jm9A20 MET 25 H 0.16 0.39 0.27 -0.55 8.47 8.75 2jm9A20 MET 25 HA 0.08 0.15 0.88 -0.75 4.52 4.88 2jm9A20 MET 25 HB2 0.10 0.02 0.01 -0.04 2.15 2.22 2jm9A20 MET 25 HG2 0.24 -0.01 0.01 -0.04 2.63 2.82 2jm9A20 MET 25 HE3 0.10 0.02 -0.10 -0.04 2.10 2.07 2jm9A20 MET 25 HB3 0.12 0.01 -0.27 -0.04 2.03 1.85 2jm9A20 MET 25 HG3 0.18 0.04 -0.18 -0.04 2.56 2.56 2jm9A20 LYS 26 H 0.07 0.15 0.16 -0.55 8.42 8.24 2jm9A20 LYS 26 HA 0.09 0.08 0.97 -0.75 4.32 4.70 2jm9A20 LYS 26 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 2jm9A20 LYS 26 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 2jm9A20 LYS 26 HD2 0.06 -0.13 -0.52 -0.04 1.69 1.06 2jm9A20 LYS 26 HE2 0.03 0.02 -0.13 -0.04 2.99 2.87 2jm9A20 LYS 26 HB3 0.04 0.12 0.04 -0.04 1.79 1.96 2jm9A20 LYS 26 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 2jm9A20 LYS 26 HD3 0.04 0.01 -0.06 -0.04 1.68 1.62 2jm9A20 LYS 26 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 2jm9A20 LYS 27 H 0.07 0.00 -0.02 -0.55 8.42 7.91 2jm9A20 LYS 27 HA 0.02 0.29 0.29 -0.75 4.32 4.16 2jm9A20 LYS 27 HB2 -0.02 0.17 -0.05 -0.04 1.87 1.93 2jm9A20 LYS 27 HG2 0.02 0.01 -0.11 -0.04 1.46 1.33 2jm9A20 LYS 27 HD2 0.06 -0.03 0.06 -0.04 1.69 1.75 2jm9A20 LYS 27 HE2 0.03 0.00 0.02 -0.04 2.99 3.01 2jm9A20 LYS 27 HB3 0.04 -0.16 -0.24 -0.04 1.79 1.39 2jm9A20 LYS 27 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2jm9A20 LYS 27 HD3 0.06 0.00 0.15 -0.04 1.68 1.85 2jm9A20 LYS 27 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 2jm9A20 GLY 28 H -0.02 0.64 0.26 -0.55 8.43 8.77 2jm9A20 GLY 28 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.82 2jm9A20 GLY 28 HA3 0.00 0.11 0.64 -0.51 4.01 4.25 2jm9A20 ASP 29 H 0.02 0.29 -0.24 -0.55 8.40 7.93 2jm9A20 ASP 29 HA 0.02 0.10 0.70 -0.75 4.63 4.69 2jm9A20 ASP 29 HB2 0.04 0.38 0.19 -0.04 2.71 3.28 2jm9A20 ASP 29 HB3 0.04 -0.04 -0.08 -0.04 2.70 2.57 2jm9A20 ILE 30 H 0.02 0.17 0.20 -0.55 8.25 8.09 2jm9A20 ILE 30 HA 0.02 0.31 1.13 -0.75 4.18 4.89 2jm9A20 ILE 30 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 2jm9A20 ILE 30 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2jm9A20 ILE 30 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2jm9A20 ILE 30 HD13 0.01 -0.04 -0.24 -0.04 0.88 0.57 2jm9A20 ILE 30 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2jm9A20 LEU 31 H 0.04 0.60 0.26 -0.55 8.37 8.72 2jm9A20 LEU 31 HA 0.03 0.23 1.00 -0.75 4.35 4.86 2jm9A20 LEU 31 HB2 0.06 -0.04 -0.23 -0.04 1.64 1.39 2jm9A20 LEU 31 HG 0.06 0.01 -0.24 -0.04 1.64 1.44 2jm9A20 LEU 31 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 2jm9A20 LEU 31 HD23 0.04 -0.06 -0.50 -0.04 0.89 0.34 2jm9A20 LEU 31 HB3 0.04 0.07 -0.16 -0.04 1.64 1.55 2jm9A20 THR 32 H 0.01 0.51 0.29 -0.55 8.28 8.55 2jm9A20 THR 32 HA -0.00 0.14 0.73 -0.75 4.39 4.51 2jm9A20 THR 32 HB -0.01 -0.10 0.16 -0.04 4.32 4.33 2jm9A20 THR 32 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 2jm9A20 LEU 33 H -0.02 0.71 0.28 -0.55 8.37 8.79 2jm9A20 LEU 33 HA -0.03 0.04 0.64 -0.75 4.35 4.25 2jm9A20 LEU 33 HB2 -0.07 0.18 -0.03 -0.04 1.64 1.69 2jm9A20 LEU 33 HG 0.03 -0.02 -0.25 -0.04 1.64 1.37 2jm9A20 LEU 33 HD13 -0.39 -0.00 -0.18 -0.04 0.93 0.32 2jm9A20 LEU 33 HD23 -0.18 -0.02 -0.25 -0.04 0.89 0.40 2jm9A20 LEU 33 HB3 -0.15 -0.04 -0.13 -0.04 1.64 1.28 2jm9A20 LEU 34 H -0.07 0.51 0.39 -0.55 8.37 8.65 2jm9A20 LEU 34 HA -0.07 0.14 0.78 -0.75 4.35 4.45 2jm9A20 LEU 34 HB2 -0.11 0.06 0.02 -0.04 1.64 1.57 2jm9A20 LEU 34 HG -0.05 0.01 -0.11 -0.04 1.64 1.44 2jm9A20 LEU 34 HD13 -0.07 -0.00 -0.28 -0.04 0.93 0.54 2jm9A20 LEU 34 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 2jm9A20 LEU 34 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.46 2jm9A20 ASN 35 H -0.11 0.57 0.27 -0.55 8.53 8.70 2jm9A20 ASN 35 HA -0.11 0.16 0.87 -0.75 4.76 4.93 2jm9A20 ASN 35 HB2 -0.05 0.10 -0.15 -0.04 2.88 2.74 2jm9A20 ASN 35 HD21 -0.01 0.11 0.03 -0.04 7.03 7.12 2jm9A20 ASN 35 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2jm9A20 ASN 35 HB3 -0.05 -0.07 0.18 -0.04 2.79 2.81 2jm9A20 SER 36 H -0.24 0.25 0.08 -0.55 8.46 7.99 2jm9A20 SER 36 HA -0.78 0.17 0.93 -0.75 4.49 4.05 2jm9A20 SER 36 HB2 -1.97 0.09 0.16 -0.04 3.95 2.19 2jm9A20 SER 36 HB3 -1.44 0.00 -0.12 -0.04 3.93 2.34 2jm9A20 THR 37 H -0.05 0.08 -0.02 -0.55 8.28 7.75 2jm9A20 THR 37 HA -0.01 0.15 0.46 -0.75 4.39 4.24 2jm9A20 THR 37 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 2jm9A20 THR 37 HG23 0.08 -0.01 -0.11 -0.04 1.22 1.14 2jm9A20 ASN 38 H 0.21 -0.03 -0.48 -0.55 8.53 7.68 2jm9A20 ASN 38 HA 0.20 0.17 0.77 -0.75 4.76 5.15 2jm9A20 ASN 38 HB2 0.31 -0.00 0.08 -0.04 2.88 3.22 2jm9A20 ASN 38 HD21 0.24 0.10 0.04 -0.04 7.03 7.37 2jm9A20 ASN 38 HD22 0.22 0.02 0.05 -0.04 7.74 7.99 2jm9A20 ASN 38 HB3 0.51 0.38 0.11 -0.04 2.79 3.75 2jm9A20 LYS 39 H 0.19 0.08 0.17 -0.55 8.42 8.31 2jm9A20 LYS 39 HA 0.25 0.31 0.87 -0.75 4.32 5.00 2jm9A20 LYS 39 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 2jm9A20 LYS 39 HG2 0.09 -0.02 0.05 -0.04 1.46 1.54 2jm9A20 LYS 39 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2jm9A20 LYS 39 HE2 0.07 0.03 -0.01 -0.04 2.99 3.03 2jm9A20 LYS 39 HB3 0.13 0.08 -0.02 -0.04 1.79 1.93 2jm9A20 LYS 39 HG3 0.06 -0.02 -0.13 -0.04 1.46 1.33 2jm9A20 LYS 39 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2jm9A20 LYS 39 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2jm9A20 ASP 40 H 0.14 -0.09 0.11 -0.55 8.40 8.01 2jm9A20 ASP 40 HA -0.23 0.26 0.99 -0.75 4.63 4.90 2jm9A20 ASP 40 HB2 0.27 -0.00 0.08 -0.04 2.71 3.02 2jm9A20 ASP 40 HB3 -0.14 0.03 0.07 -0.04 2.70 2.61 2jm9A20 TRP 41 H 0.28 -0.01 0.07 -0.55 7.97 7.77 2jm9A20 TRP 41 HA -0.01 0.18 0.97 -0.75 4.62 5.01 2jm9A20 TRP 41 HB2 0.07 -0.05 0.03 -0.04 3.23 3.24 2jm9A20 TRP 41 HD1 -0.03 -0.08 -0.13 -0.04 7.22 6.94 2jm9A20 TRP 41 HE1 -0.04 0.03 -0.08 -0.04 10.20 10.07 2jm9A20 TRP 41 HE3 0.05 0.02 -0.43 -0.04 7.59 7.19 2jm9A20 TRP 41 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.35 2jm9A20 TRP 41 HZ3 0.02 0.03 -0.16 -0.04 7.13 6.99 2jm9A20 TRP 41 HH2 0.07 0.01 -0.04 -0.04 7.19 7.20 2jm9A20 TRP 41 HB3 0.19 0.07 -0.13 -0.04 3.23 3.32 2jm9A20 TRP 42 H 0.35 0.78 0.27 -0.55 7.97 8.83 2jm9A20 TRP 42 HA 0.19 0.18 1.08 -0.75 4.62 5.32 2jm9A20 TRP 42 HB2 0.05 0.01 -0.04 -0.04 3.23 3.21 2jm9A20 TRP 42 HD1 0.13 0.16 -0.46 -0.04 7.22 7.01 2jm9A20 TRP 42 HE1 0.05 0.69 -0.02 -0.04 10.20 10.88 2jm9A20 TRP 42 HE3 0.01 -0.04 -0.18 -0.04 7.59 7.34 2jm9A20 TRP 42 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 2jm9A20 TRP 42 HZ3 -0.00 -0.07 -0.19 -0.04 7.13 6.82 2jm9A20 TRP 42 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.10 2jm9A20 TRP 42 HB3 0.04 0.04 -0.09 -0.04 3.23 3.18 2jm9A20 LYS 43 H 0.08 0.57 0.33 -0.55 8.42 8.85 2jm9A20 LYS 43 HA -0.43 0.25 0.87 -0.75 4.32 4.25 2jm9A20 LYS 43 HB2 -1.35 -0.02 0.02 -0.04 1.87 0.48 2jm9A20 LYS 43 HG2 -0.28 -0.02 -0.26 -0.04 1.46 0.87 2jm9A20 LYS 43 HD2 -0.18 0.03 -0.13 -0.04 1.69 1.38 2jm9A20 LYS 43 HE2 -0.15 -0.04 -0.03 -0.04 2.99 2.73 2jm9A20 LYS 43 HB3 -0.29 -0.11 0.22 -0.04 1.79 1.57 2jm9A20 LYS 43 HG3 -0.66 0.06 -0.20 -0.04 1.46 0.62 2jm9A20 LYS 43 HD3 -0.40 0.02 -0.10 -0.04 1.68 1.16 2jm9A20 LYS 43 HE3 -0.12 -0.04 -0.10 -0.04 2.99 2.69 2jm9A20 VAL 44 H -0.06 0.79 0.43 -0.55 8.24 8.85 2jm9A20 VAL 44 HA -0.02 0.11 1.06 -0.75 4.13 4.53 2jm9A20 VAL 44 HB 0.05 0.04 -0.11 -0.04 2.12 2.05 2jm9A20 VAL 44 HG13 0.13 -0.04 -0.40 -0.04 0.97 0.62 2jm9A20 VAL 44 HG23 0.08 0.00 -0.21 -0.04 0.95 0.78 2jm9A20 GLU 45 H -0.00 0.59 0.27 -0.55 8.60 8.91 2jm9A20 GLU 45 HA -0.00 0.36 1.18 -0.75 4.29 5.07 2jm9A20 GLU 45 HB2 -0.02 -0.03 -0.10 -0.04 2.09 1.90 2jm9A20 GLU 45 HG2 0.00 -0.07 -0.55 -0.04 2.34 1.69 2jm9A20 GLU 45 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 2jm9A20 GLU 45 HG3 -0.00 0.07 -0.43 -0.04 2.34 1.94 2jm9A20 VAL 46 H 0.02 0.63 0.24 -0.55 8.24 8.59 2jm9A20 VAL 46 HA 0.03 0.11 0.92 -0.75 4.13 4.43 2jm9A20 VAL 46 HB 0.04 0.00 -0.00 -0.04 2.12 2.12 2jm9A20 VAL 46 HG13 0.05 0.00 -0.03 -0.04 0.97 0.95 2jm9A20 VAL 46 HG23 0.06 0.03 -0.15 -0.04 0.95 0.85 2jm9A20 ASN 47 H 0.02 0.21 0.11 -0.55 8.53 8.32 2jm9A20 ASN 47 HA 0.01 0.04 0.40 -0.75 4.76 4.46 2jm9A20 ASN 47 HB2 0.01 0.07 0.05 -0.04 2.88 2.97 2jm9A20 ASN 47 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 2jm9A20 ASN 47 HD22 0.03 0.08 -0.10 -0.04 7.74 7.71 2jm9A20 ASN 47 HB3 0.02 0.01 0.08 -0.04 2.79 2.85 2jm9A20 ASP 48 H 0.02 0.44 0.66 -0.55 8.40 8.97 2jm9A20 ASP 48 HA 0.01 0.26 0.90 -0.75 4.63 5.05 2jm9A20 ASP 48 HB2 0.01 -0.04 0.08 -0.04 2.71 2.71 2jm9A20 ASP 48 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 2jm9A20 ARG 49 H 0.01 0.41 0.09 -0.55 8.46 8.42 2jm9A20 ARG 49 HA 0.01 0.23 1.01 -0.75 4.34 4.83 2jm9A20 ARG 49 HB2 0.03 -0.04 0.04 -0.04 1.90 1.88 2jm9A20 ARG 49 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 2jm9A20 ARG 49 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 2jm9A20 ARG 49 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 2jm9A20 ARG 49 HG3 0.01 0.28 -0.32 -0.04 1.67 1.61 2jm9A20 ARG 49 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2jm9A20 GLN 50 H 0.01 0.24 0.17 -0.55 8.47 8.34 2jm9A20 GLN 50 HA -0.02 0.26 1.08 -0.75 4.36 4.93 2jm9A20 GLN 50 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 2jm9A20 GLN 50 HG2 -0.03 -0.01 -0.21 -0.04 2.40 2.12 2jm9A20 GLN 50 HE21 -0.01 0.01 -0.20 -0.04 6.97 6.73 2jm9A20 GLN 50 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.51 2jm9A20 GLN 50 HB3 -0.05 -0.01 -0.08 -0.04 2.02 1.84 2jm9A20 GLN 50 HG3 -0.01 0.01 -0.31 -0.04 2.39 2.03 2jm9A20 GLY 51 H -0.03 0.72 0.37 -0.55 8.43 8.94 2jm9A20 GLY 51 HA2 0.01 0.16 0.53 -0.51 4.01 4.20 2jm9A20 GLY 51 HA3 0.07 0.02 0.08 -0.51 4.01 3.67 2jm9A20 PHE 52 H 0.32 0.76 0.50 -0.55 8.34 9.36 2jm9A20 PHE 52 HA 0.19 0.24 0.90 -0.75 4.62 5.19 2jm9A20 PHE 52 HB2 0.04 0.03 0.01 -0.04 3.15 3.19 2jm9A20 PHE 52 HD2 0.13 0.14 -0.18 -0.04 7.28 7.34 2jm9A20 PHE 52 HE2 0.06 0.00 -0.07 -0.04 7.38 7.33 2jm9A20 PHE 52 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 2jm9A20 PHE 52 HB3 0.31 -0.05 -0.11 -0.04 3.06 3.16 2jm9A20 VAL 53 H 0.35 0.80 0.39 -0.55 8.24 9.23 2jm9A20 VAL 53 HA 0.11 0.13 0.62 -0.75 4.13 4.24 2jm9A20 VAL 53 HB -0.17 0.03 0.05 -0.04 2.12 1.99 2jm9A20 VAL 53 HG13 0.16 0.02 -0.23 -0.04 0.97 0.88 2jm9A20 VAL 53 HG23 0.08 0.03 -0.21 -0.04 0.95 0.81 2jm9A20 PRO 54 HA -1.07 0.20 0.62 -0.51 4.44 3.68 2jm9A20 PRO 54 HB2 -0.55 -0.05 0.06 -0.04 2.28 1.69 2jm9A20 PRO 54 HG2 -1.90 0.07 0.06 -0.04 2.03 0.22 2jm9A20 PRO 54 HD2 -1.18 0.13 0.17 -0.04 3.68 2.75 2jm9A20 PRO 54 HB3 -0.79 0.08 0.11 -0.04 2.02 1.38 2jm9A20 PRO 54 HG3 -1.21 0.06 0.07 -0.04 2.03 0.91 2jm9A20 PRO 54 HD3 -1.16 0.15 0.16 -0.04 3.65 2.75 2jm9A20 ALA 55 H -0.60 0.64 0.17 -0.55 8.40 8.07 2jm9A20 ALA 55 HA -0.99 0.08 0.33 -0.75 4.34 3.01 2jm9A20 ALA 55 HB3 -1.24 0.03 -0.30 -0.04 1.41 -0.14 2jm9A20 ALA 56 H -0.37 0.07 -0.32 -0.55 8.40 7.24 2jm9A20 ALA 56 HA -0.18 0.18 0.50 -0.75 4.34 4.08 2jm9A20 ALA 56 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 2jm9A20 TYR 57 H -0.06 0.42 -0.70 -0.55 8.29 7.39 2jm9A20 TYR 57 HA 0.24 0.16 0.79 -0.75 4.56 5.00 2jm9A20 TYR 57 HB2 -0.22 0.18 0.05 -0.04 3.06 3.04 2jm9A20 TYR 57 HD2 -0.01 -0.08 -0.30 -0.04 7.15 6.72 2jm9A20 TYR 57 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2jm9A20 TYR 57 HB3 -0.00 -0.06 0.09 -0.04 2.98 2.97 2jm9A20 VAL 58 H -0.13 0.35 -0.26 -0.55 8.24 7.65 2jm9A20 VAL 58 HA -0.01 0.32 1.04 -0.75 4.13 4.72 2jm9A20 VAL 58 HB -0.01 0.01 -0.18 -0.04 2.12 1.90 2jm9A20 VAL 58 HG13 0.29 -0.01 -0.30 -0.04 0.97 0.90 2jm9A20 VAL 58 HG23 0.09 0.00 -0.30 -0.04 0.95 0.70 2jm9A20 LYS 59 H 0.03 0.44 0.29 -0.55 8.42 8.62 2jm9A20 LYS 59 HA 0.08 0.17 0.87 -0.75 4.32 4.69 2jm9A20 LYS 59 HB2 -0.04 0.03 -0.11 -0.04 1.87 1.70 2jm9A20 LYS 59 HG2 0.03 0.16 -0.02 -0.04 1.46 1.59 2jm9A20 LYS 59 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2jm9A20 LYS 59 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2jm9A20 LYS 59 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2jm9A20 LYS 59 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 2jm9A20 LYS 59 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2jm9A20 LYS 59 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.80 2jm9A20 LYS 60 H 0.15 0.14 0.13 -0.55 8.42 8.28 2jm9A20 LYS 60 HA 0.09 0.13 0.55 -0.75 4.32 4.33 2jm9A20 LYS 60 HB2 0.05 0.01 -0.03 -0.04 1.87 1.86 2jm9A20 LYS 60 HG2 0.17 -0.03 0.14 -0.04 1.46 1.70 2jm9A20 LYS 60 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2jm9A20 LYS 60 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2jm9A20 LYS 60 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 2jm9A20 LYS 60 HG3 0.08 0.02 0.03 -0.04 1.46 1.54 2jm9A20 LYS 60 HD3 0.24 -0.03 -0.07 -0.04 1.68 1.78 2jm9A20 LYS 60 HE3 -0.38 0.01 -0.04 -0.04 2.99 2.54 2jm9A20 LEU 61 H 0.03 0.71 0.38 -0.55 8.37 8.95 2jm9A20 LEU 61 HA 0.01 0.19 0.85 -0.75 4.35 4.65 2jm9A20 LEU 61 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.57 2jm9A20 LEU 61 HG 0.02 -0.08 -0.34 -0.04 1.64 1.20 2jm9A20 LEU 61 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 2jm9A20 LEU 61 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2jm9A20 LEU 61 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 2jm9A20 ASP 62 H 0.01 0.19 0.09 -0.55 8.40 8.15 2jm9A20 ASP 62 HA 0.00 0.24 0.49 -0.75 4.63 4.61 2jm9A20 ASP 62 HB2 -0.00 0.11 -0.15 -0.04 2.71 2.63 2jm9A20 ASP 62 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.63