============================================================================= 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 -8.412 6.438 6.230 -99.200 -91.000 TYR 15 0.840 -8.074 -2.655 1.521 -99.200 -91.000 TRP 41 1.040 -8.537 -0.353 -6.606 -99.200 -91.000 TRP6 41 1.020 -8.853 -1.548 -4.598 -99.200 -91.000 TRP 42 1.040 -1.826 5.009 -5.762 -99.200 -91.000 TRP6 42 1.020 -0.882 6.769 -4.510 -99.200 -91.000 PHE 52 1.000 -2.648 -3.751 -7.966 -99.200 -91.000 TYR 57 0.840 -9.263 2.810 2.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm9A15 MET 1 HA -0.02 -0.03 0.12 -0.75 4.52 3.84 2jm9A15 MET 1 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.11 2jm9A15 MET 1 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.60 2jm9A15 MET 1 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 2jm9A15 MET 1 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 2jm9A15 MET 1 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 2jm9A15 ASP 2 H -0.01 0.19 0.06 -0.55 8.40 8.10 2jm9A15 ASP 2 HA -0.01 0.01 0.29 -0.75 4.63 4.17 2jm9A15 ASP 2 HB2 -0.01 0.31 0.02 -0.04 2.71 2.98 2jm9A15 ASP 2 HB3 -0.01 -0.27 0.22 -0.04 2.70 2.60 2jm9A15 GLU 3 H -0.01 0.12 0.07 -0.55 8.60 8.23 2jm9A15 GLU 3 HA -0.02 0.24 0.74 -0.75 4.29 4.50 2jm9A15 GLU 3 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2jm9A15 GLU 3 HG2 -0.01 -0.04 -0.12 -0.04 2.34 2.12 2jm9A15 GLU 3 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.07 2jm9A15 GLU 3 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 2jm9A15 THR 4 H -0.02 0.46 -0.43 -0.55 8.28 7.75 2jm9A15 THR 4 HA -0.03 0.09 0.61 -0.75 4.39 4.31 2jm9A15 THR 4 HB -0.02 -0.08 -0.03 -0.04 4.32 4.15 2jm9A15 THR 4 HG23 -0.01 0.06 -0.18 -0.04 1.22 1.05 2jm9A15 GLY 5 H -0.04 0.24 0.11 -0.55 8.43 8.19 2jm9A15 GLY 5 HA2 -0.04 0.14 0.46 -0.51 4.01 4.07 2jm9A15 GLY 5 HA3 -0.05 0.07 0.40 -0.51 4.01 3.91 2jm9A15 LYS 6 H -0.03 -0.04 -0.88 -0.55 8.42 6.92 2jm9A15 LYS 6 HA -0.02 -0.04 0.13 -0.75 4.32 3.65 2jm9A15 LYS 6 HB2 -0.02 0.19 -0.12 -0.04 1.87 1.87 2jm9A15 LYS 6 HG2 -0.02 0.26 -0.20 -0.04 1.46 1.45 2jm9A15 LYS 6 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2jm9A15 LYS 6 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2jm9A15 LYS 6 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2jm9A15 LYS 6 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2jm9A15 LYS 6 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.48 2jm9A15 LYS 6 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2jm9A15 GLU 7 H -0.05 0.17 -0.48 -0.55 8.60 7.70 2jm9A15 GLU 7 HA -0.03 0.18 0.96 -0.75 4.29 4.65 2jm9A15 GLU 7 HB2 -0.11 -0.03 0.06 -0.04 2.09 1.97 2jm9A15 GLU 7 HG2 -0.07 0.14 -0.12 -0.04 2.34 2.25 2jm9A15 GLU 7 HB3 -0.10 -0.01 -0.02 -0.04 1.99 1.82 2jm9A15 GLU 7 HG3 -0.12 -0.04 -0.05 -0.04 2.34 2.09 2jm9A15 LEU 8 H -0.01 0.20 0.08 -0.55 8.37 8.10 2jm9A15 LEU 8 HA 0.01 0.26 0.66 -0.75 4.35 4.53 2jm9A15 LEU 8 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 2jm9A15 LEU 8 HG -0.00 0.02 -0.17 -0.04 1.64 1.45 2jm9A15 LEU 8 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2jm9A15 LEU 8 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 2jm9A15 LEU 8 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 2jm9A15 VAL 9 H 0.04 0.75 0.40 -0.55 8.24 8.88 2jm9A15 VAL 9 HA 0.08 0.17 1.03 -0.75 4.13 4.65 2jm9A15 VAL 9 HB 0.14 0.00 -0.09 -0.04 2.12 2.14 2jm9A15 VAL 9 HG13 0.27 -0.01 -0.40 -0.04 0.97 0.80 2jm9A15 VAL 9 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.84 2jm9A15 LEU 10 H 0.04 0.73 0.33 -0.55 8.37 8.93 2jm9A15 LEU 10 HA 0.01 0.24 0.97 -0.75 4.35 4.82 2jm9A15 LEU 10 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.58 2jm9A15 LEU 10 HG -0.04 0.05 -0.42 -0.04 1.64 1.19 2jm9A15 LEU 10 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2jm9A15 LEU 10 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2jm9A15 LEU 10 HB3 -0.02 0.00 0.08 -0.04 1.64 1.66 2jm9A15 ALA 11 H 0.01 0.54 0.27 -0.55 8.40 8.67 2jm9A15 ALA 11 HA 0.00 0.18 0.83 -0.75 4.34 4.60 2jm9A15 ALA 11 HB3 0.05 0.00 0.04 -0.04 1.41 1.47 2jm9A15 LEU 12 H -0.18 0.72 0.35 -0.55 8.37 8.71 2jm9A15 LEU 12 HA -0.30 0.03 0.51 -0.75 4.35 3.84 2jm9A15 LEU 12 HB2 -0.91 0.11 0.02 -0.04 1.64 0.81 2jm9A15 LEU 12 HG -0.27 -0.04 -0.06 -0.04 1.64 1.23 2jm9A15 LEU 12 HD13 -0.15 -0.02 -0.28 -0.04 0.93 0.43 2jm9A15 LEU 12 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 2jm9A15 LEU 12 HB3 -1.37 -0.04 -0.04 -0.04 1.64 0.15 2jm9A15 TYR 13 H -0.12 0.22 -0.01 -0.55 8.29 7.84 2jm9A15 TYR 13 HA 0.00 0.20 0.91 -0.75 4.56 4.92 2jm9A15 TYR 13 HB2 0.01 0.03 -0.09 -0.04 3.06 2.96 2jm9A15 TYR 13 HD2 -0.53 -0.01 -0.03 -0.04 7.15 6.54 2jm9A15 TYR 13 HE2 -0.27 0.19 0.04 -0.04 6.85 6.77 2jm9A15 TYR 13 HB3 -0.05 -0.01 0.12 -0.04 2.98 2.99 2jm9A15 ASP 14 H 0.22 0.16 0.17 -0.55 8.40 8.40 2jm9A15 ASP 14 HA 0.17 0.12 0.89 -0.75 4.63 5.06 2jm9A15 ASP 14 HB2 0.09 0.10 0.13 -0.04 2.71 2.98 2jm9A15 ASP 14 HB3 0.10 -0.05 0.17 -0.04 2.70 2.87 2jm9A15 TYR 15 H 0.21 0.65 0.25 -0.55 8.29 8.85 2jm9A15 TYR 15 HA 0.07 0.15 0.86 -0.75 4.56 4.89 2jm9A15 TYR 15 HB2 -0.02 0.03 -0.16 -0.04 3.06 2.87 2jm9A15 TYR 15 HD2 -0.13 0.04 -0.00 -0.04 7.15 7.02 2jm9A15 TYR 15 HE2 0.06 0.00 0.01 -0.04 6.85 6.88 2jm9A15 TYR 15 HB3 0.05 -0.04 0.02 -0.04 2.98 2.97 2jm9A15 GLN 16 H -0.68 0.21 0.14 -0.55 8.47 7.59 2jm9A15 GLN 16 HA -0.22 0.11 1.01 -0.75 4.36 4.51 2jm9A15 GLN 16 HB2 -0.11 -0.01 -0.09 -0.04 2.15 1.90 2jm9A15 GLN 16 HG2 -0.10 0.14 -0.12 -0.04 2.40 2.28 2jm9A15 GLN 16 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2jm9A15 GLN 16 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.64 2jm9A15 GLN 16 HB3 -0.19 0.01 0.03 -0.04 2.02 1.83 2jm9A15 GLN 16 HG3 -0.10 -0.08 0.06 -0.04 2.39 2.23 2jm9A15 GLU 17 H -0.15 0.08 -0.05 -0.55 8.60 7.94 2jm9A15 GLU 17 HA -0.04 0.00 0.30 -0.75 4.29 3.80 2jm9A15 GLU 17 HB2 0.03 0.17 -0.23 -0.04 2.09 2.02 2jm9A15 GLU 17 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.19 2jm9A15 GLU 17 HB3 0.04 -0.12 -0.51 -0.04 1.99 1.35 2jm9A15 GLU 17 HG3 -0.02 0.04 -0.18 -0.04 2.34 2.14 2jm9A15 LYS 18 H 0.05 0.02 0.22 -0.55 8.42 8.15 2jm9A15 LYS 18 HA -0.02 0.21 0.77 -0.75 4.32 4.52 2jm9A15 LYS 18 HB2 0.07 -0.08 0.13 -0.04 1.87 1.94 2jm9A15 LYS 18 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 2jm9A15 LYS 18 HD2 0.12 -0.01 0.01 -0.04 1.69 1.77 2jm9A15 LYS 18 HE2 0.43 -0.01 0.00 -0.04 2.99 3.37 2jm9A15 LYS 18 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2jm9A15 LYS 18 HG3 0.04 0.11 0.05 -0.04 1.46 1.62 2jm9A15 LYS 18 HD3 0.18 0.01 0.01 -0.04 1.68 1.84 2jm9A15 LYS 18 HE3 0.63 0.02 0.03 -0.04 2.99 3.62 2jm9A15 SER 19 H 0.01 -0.02 0.21 -0.55 8.46 8.11 2jm9A15 SER 19 HA -0.01 0.31 0.79 -0.75 4.49 4.82 2jm9A15 SER 19 HB2 -0.05 -0.00 0.10 -0.04 3.95 3.95 2jm9A15 SER 19 HB3 -0.04 0.12 0.05 -0.04 3.93 4.02 2jm9A15 PRO 20 HA 0.01 0.14 0.30 -0.51 4.44 4.38 2jm9A15 PRO 20 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2jm9A15 PRO 20 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2jm9A15 PRO 20 HD2 -0.03 0.10 0.16 -0.04 3.68 3.87 2jm9A15 PRO 20 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 2jm9A15 PRO 20 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 2jm9A15 PRO 20 HD3 -0.02 0.17 0.23 -0.04 3.65 4.00 2jm9A15 ALA 21 H -0.02 -0.05 -0.85 -0.55 8.40 6.93 2jm9A15 ALA 21 HA 0.09 0.21 0.80 -0.75 4.34 4.68 2jm9A15 ALA 21 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.28 2jm9A15 GLU 22 H 0.05 0.54 0.12 -0.55 8.60 8.76 2jm9A15 GLU 22 HA 0.25 0.13 0.98 -0.75 4.29 4.90 2jm9A15 GLU 22 HB2 0.14 -0.18 0.20 -0.04 2.09 2.21 2jm9A15 GLU 22 HG2 0.43 0.04 0.00 -0.04 2.34 2.77 2jm9A15 GLU 22 HB3 0.43 0.18 0.16 -0.04 1.99 2.71 2jm9A15 GLU 22 HG3 0.02 0.03 -0.17 -0.04 2.34 2.17 2jm9A15 VAL 23 H 0.25 0.48 0.19 -0.55 8.24 8.61 2jm9A15 VAL 23 HA 0.08 0.18 0.76 -0.75 4.13 4.39 2jm9A15 VAL 23 HB 0.08 0.04 -0.04 -0.04 2.12 2.16 2jm9A15 VAL 23 HG13 0.05 0.01 -0.38 -0.04 0.97 0.62 2jm9A15 VAL 23 HG23 0.11 -0.01 -0.27 -0.04 0.95 0.74 2jm9A15 THR 24 H 0.05 0.16 0.13 -0.55 8.28 8.08 2jm9A15 THR 24 HA 0.04 0.17 0.76 -0.75 4.39 4.60 2jm9A15 THR 24 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 2jm9A15 THR 24 HG23 0.00 0.06 0.02 -0.04 1.22 1.25 2jm9A15 MET 25 H 0.15 0.56 0.36 -0.55 8.47 8.99 2jm9A15 MET 25 HA 0.09 0.18 0.88 -0.75 4.52 4.91 2jm9A15 MET 25 HB2 0.11 -0.03 0.05 -0.04 2.15 2.24 2jm9A15 MET 25 HG2 0.29 0.01 -0.02 -0.04 2.63 2.86 2jm9A15 MET 25 HE3 0.11 -0.00 -0.19 -0.04 2.10 1.97 2jm9A15 MET 25 HB3 0.14 0.02 -0.20 -0.04 2.03 1.94 2jm9A15 MET 25 HG3 0.22 -0.04 -0.21 -0.04 2.56 2.49 2jm9A15 LYS 26 H 0.08 0.22 0.17 -0.55 8.42 8.33 2jm9A15 LYS 26 HA 0.10 0.05 0.84 -0.75 4.32 4.56 2jm9A15 LYS 26 HB2 0.05 0.06 0.01 -0.04 1.87 1.95 2jm9A15 LYS 26 HG2 0.04 -0.00 -0.08 -0.04 1.46 1.38 2jm9A15 LYS 26 HD2 0.04 0.05 -0.26 -0.04 1.69 1.48 2jm9A15 LYS 26 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2jm9A15 LYS 26 HB3 0.05 0.05 -0.07 -0.04 1.79 1.78 2jm9A15 LYS 26 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 2jm9A15 LYS 26 HD3 0.05 -0.15 -0.13 -0.04 1.68 1.41 2jm9A15 LYS 26 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 2jm9A15 LYS 27 H 0.07 0.04 -0.11 -0.55 8.42 7.86 2jm9A15 LYS 27 HA 0.00 0.28 0.18 -0.75 4.32 4.03 2jm9A15 LYS 27 HB2 0.02 0.04 -0.15 -0.04 1.87 1.74 2jm9A15 LYS 27 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.35 2jm9A15 LYS 27 HD2 -0.05 -0.00 0.07 -0.04 1.69 1.67 2jm9A15 LYS 27 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 2jm9A15 LYS 27 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 2jm9A15 LYS 27 HG3 -0.00 -0.03 -0.33 -0.04 1.46 1.06 2jm9A15 LYS 27 HD3 -0.08 0.41 0.09 -0.04 1.68 2.06 2jm9A15 LYS 27 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2jm9A15 GLY 28 H -0.01 0.51 0.33 -0.55 8.43 8.71 2jm9A15 GLY 28 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2jm9A15 GLY 28 HA3 0.00 0.13 0.68 -0.51 4.01 4.32 2jm9A15 ASP 29 H 0.02 0.26 0.12 -0.55 8.40 8.25 2jm9A15 ASP 29 HA 0.02 0.13 0.82 -0.75 4.63 4.85 2jm9A15 ASP 29 HB2 0.04 0.32 0.16 -0.04 2.71 3.19 2jm9A15 ASP 29 HB3 0.04 -0.09 -0.00 -0.04 2.70 2.60 2jm9A15 ILE 30 H 0.02 0.16 0.19 -0.55 8.25 8.07 2jm9A15 ILE 30 HA 0.02 0.30 1.06 -0.75 4.18 4.81 2jm9A15 ILE 30 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 2jm9A15 ILE 30 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2jm9A15 ILE 30 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 2jm9A15 ILE 30 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 2jm9A15 ILE 30 HG13 0.01 0.04 -0.04 -0.04 1.21 1.18 2jm9A15 LEU 31 H 0.04 0.60 0.29 -0.55 8.37 8.76 2jm9A15 LEU 31 HA 0.04 0.25 0.84 -0.75 4.35 4.73 2jm9A15 LEU 31 HB2 0.08 -0.00 -0.07 -0.04 1.64 1.60 2jm9A15 LEU 31 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 2jm9A15 LEU 31 HD13 0.06 0.04 -0.25 -0.04 0.93 0.74 2jm9A15 LEU 31 HD23 0.06 -0.00 -0.35 -0.04 0.89 0.56 2jm9A15 LEU 31 HB3 0.07 -0.03 -0.16 -0.04 1.64 1.48 2jm9A15 THR 32 H 0.02 0.35 0.26 -0.55 8.28 8.37 2jm9A15 THR 32 HA 0.01 0.21 0.94 -0.75 4.39 4.79 2jm9A15 THR 32 HB -0.01 -0.01 0.16 -0.04 4.32 4.43 2jm9A15 THR 32 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2jm9A15 LEU 33 H -0.02 0.88 0.22 -0.55 8.37 8.91 2jm9A15 LEU 33 HA -0.04 0.15 0.56 -0.75 4.35 4.27 2jm9A15 LEU 33 HB2 -0.11 0.04 0.16 -0.04 1.64 1.69 2jm9A15 LEU 33 HG 0.02 0.02 -0.15 -0.04 1.64 1.49 2jm9A15 LEU 33 HD13 -0.39 -0.01 -0.16 -0.04 0.93 0.33 2jm9A15 LEU 33 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 2jm9A15 LEU 33 HB3 -0.21 -0.06 -0.14 -0.04 1.64 1.19 2jm9A15 LEU 34 H -0.09 0.84 0.43 -0.55 8.37 9.01 2jm9A15 LEU 34 HA -0.07 0.01 0.87 -0.75 4.35 4.40 2jm9A15 LEU 34 HB2 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2jm9A15 LEU 34 HG -0.07 0.05 -0.18 -0.04 1.64 1.40 2jm9A15 LEU 34 HD13 -0.09 0.01 -0.28 -0.04 0.93 0.53 2jm9A15 LEU 34 HD23 -0.04 -0.01 -0.30 -0.04 0.89 0.50 2jm9A15 LEU 34 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.49 2jm9A15 ASN 35 H -0.12 0.35 0.27 -0.55 8.53 8.48 2jm9A15 ASN 35 HA -0.11 0.12 0.59 -0.75 4.76 4.60 2jm9A15 ASN 35 HB2 -0.04 0.17 -0.13 -0.04 2.88 2.83 2jm9A15 ASN 35 HD21 -0.02 0.14 0.09 -0.04 7.03 7.21 2jm9A15 ASN 35 HD22 0.01 -0.00 0.05 -0.04 7.74 7.75 2jm9A15 ASN 35 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.79 2jm9A15 SER 36 H -0.22 0.22 0.11 -0.55 8.46 8.03 2jm9A15 SER 36 HA -0.52 0.20 0.97 -0.75 4.49 4.38 2jm9A15 SER 36 HB2 -1.86 0.09 0.17 -0.04 3.95 2.32 2jm9A15 SER 36 HB3 -1.44 0.00 -0.08 -0.04 3.93 2.37 2jm9A15 THR 37 H -0.03 0.07 0.04 -0.55 8.28 7.81 2jm9A15 THR 37 HA 0.01 0.16 0.52 -0.75 4.39 4.33 2jm9A15 THR 37 HB -0.00 -0.03 0.12 -0.04 4.32 4.37 2jm9A15 THR 37 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.13 2jm9A15 ASN 38 H 0.18 -0.01 -0.35 -0.55 8.53 7.81 2jm9A15 ASN 38 HA 0.18 0.14 0.78 -0.75 4.76 5.11 2jm9A15 ASN 38 HB2 0.24 -0.02 0.07 -0.04 2.88 3.13 2jm9A15 ASN 38 HD21 0.15 0.06 0.02 -0.04 7.03 7.23 2jm9A15 ASN 38 HD22 0.20 0.00 0.03 -0.04 7.74 7.93 2jm9A15 ASN 38 HB3 0.42 0.52 0.20 -0.04 2.79 3.89 2jm9A15 LYS 39 H 0.17 0.11 0.16 -0.55 8.42 8.30 2jm9A15 LYS 39 HA 0.28 0.31 0.72 -0.75 4.32 4.87 2jm9A15 LYS 39 HB2 0.06 0.03 0.12 -0.04 1.87 2.03 2jm9A15 LYS 39 HG2 0.09 -0.02 0.08 -0.04 1.46 1.57 2jm9A15 LYS 39 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2jm9A15 LYS 39 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2jm9A15 LYS 39 HB3 0.13 0.08 -0.02 -0.04 1.79 1.94 2jm9A15 LYS 39 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.36 2jm9A15 LYS 39 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 2jm9A15 LYS 39 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2jm9A15 ASP 40 H 0.14 -0.06 -0.02 -0.55 8.40 7.90 2jm9A15 ASP 40 HA -0.24 0.25 0.99 -0.75 4.63 4.88 2jm9A15 ASP 40 HB2 0.16 -0.02 0.08 -0.04 2.71 2.89 2jm9A15 ASP 40 HB3 -0.33 0.01 0.04 -0.04 2.70 2.38 2jm9A15 TRP 41 H 0.29 -0.02 -0.03 -0.55 7.97 7.67 2jm9A15 TRP 41 HA 0.04 0.26 1.03 -0.75 4.62 5.19 2jm9A15 TRP 41 HB2 0.06 -0.05 0.03 -0.04 3.23 3.23 2jm9A15 TRP 41 HD1 -0.03 -0.07 -0.10 -0.04 7.22 6.98 2jm9A15 TRP 41 HE1 -0.04 0.02 -0.08 -0.04 10.20 10.06 2jm9A15 TRP 41 HE3 0.05 0.03 -0.45 -0.04 7.59 7.17 2jm9A15 TRP 41 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.34 2jm9A15 TRP 41 HZ3 -0.05 0.04 -0.17 -0.04 7.13 6.92 2jm9A15 TRP 41 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 2jm9A15 TRP 41 HB3 0.20 0.06 -0.11 -0.04 3.23 3.34 2jm9A15 TRP 42 H 0.39 0.77 0.27 -0.55 7.97 8.85 2jm9A15 TRP 42 HA 0.18 0.20 1.10 -0.75 4.62 5.35 2jm9A15 TRP 42 HB2 0.05 -0.00 -0.06 -0.04 3.23 3.18 2jm9A15 TRP 42 HD1 0.12 0.16 -0.48 -0.04 7.22 6.97 2jm9A15 TRP 42 HE1 0.04 0.31 0.06 -0.04 10.20 10.57 2jm9A15 TRP 42 HE3 0.01 -0.04 -0.16 -0.04 7.59 7.36 2jm9A15 TRP 42 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 2jm9A15 TRP 42 HZ3 0.00 -0.06 -0.19 -0.04 7.13 6.84 2jm9A15 TRP 42 HH2 0.00 -0.02 -0.04 -0.04 7.19 7.09 2jm9A15 TRP 42 HB3 0.04 0.02 -0.10 -0.04 3.23 3.16 2jm9A15 LYS 43 H 0.10 0.67 0.39 -0.55 8.42 9.03 2jm9A15 LYS 43 HA -0.39 0.27 0.90 -0.75 4.32 4.34 2jm9A15 LYS 43 HB2 -0.55 -0.02 0.12 -0.04 1.87 1.38 2jm9A15 LYS 43 HG2 -0.32 0.04 -0.11 -0.04 1.46 1.03 2jm9A15 LYS 43 HD2 -0.27 -0.03 -0.06 -0.04 1.69 1.29 2jm9A15 LYS 43 HE2 -0.20 0.02 -0.10 -0.04 2.99 2.68 2jm9A15 LYS 43 HB3 -0.21 -0.24 0.25 -0.04 1.79 1.56 2jm9A15 LYS 43 HG3 -1.03 0.05 -0.11 -0.04 1.46 0.34 2jm9A15 LYS 43 HD3 -0.17 -0.05 -0.12 -0.04 1.68 1.30 2jm9A15 LYS 43 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.79 2jm9A15 VAL 44 H -0.09 0.83 0.46 -0.55 8.24 8.90 2jm9A15 VAL 44 HA -0.02 0.26 0.95 -0.75 4.13 4.57 2jm9A15 VAL 44 HB 0.05 -0.07 -0.07 -0.04 2.12 1.99 2jm9A15 VAL 44 HG13 0.12 -0.02 -0.53 -0.04 0.97 0.50 2jm9A15 VAL 44 HG23 0.09 0.01 -0.25 -0.04 0.95 0.76 2jm9A15 GLU 45 H 0.00 0.36 0.31 -0.55 8.60 8.72 2jm9A15 GLU 45 HA 0.00 0.33 1.13 -0.75 4.29 5.00 2jm9A15 GLU 45 HB2 -0.02 0.09 -0.01 -0.04 2.09 2.11 2jm9A15 GLU 45 HG2 0.01 -0.11 -0.54 -0.04 2.34 1.66 2jm9A15 GLU 45 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.98 2jm9A15 GLU 45 HG3 -0.00 -0.01 -0.45 -0.04 2.34 1.83 2jm9A15 VAL 46 H 0.02 0.83 0.29 -0.55 8.24 8.84 2jm9A15 VAL 46 HA 0.03 0.17 0.88 -0.75 4.13 4.45 2jm9A15 VAL 46 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 2jm9A15 VAL 46 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 2jm9A15 VAL 46 HG23 0.06 0.05 -0.09 -0.04 0.95 0.92 2jm9A15 ASN 47 H 0.02 0.24 0.05 -0.55 8.53 8.29 2jm9A15 ASN 47 HA 0.01 0.06 0.41 -0.75 4.76 4.48 2jm9A15 ASN 47 HB2 0.01 0.04 0.01 -0.04 2.88 2.90 2jm9A15 ASN 47 HD21 0.02 -0.05 -0.22 -0.04 7.03 6.74 2jm9A15 ASN 47 HD22 0.02 0.04 -0.06 -0.04 7.74 7.71 2jm9A15 ASN 47 HB3 0.02 0.01 0.00 -0.04 2.79 2.78 2jm9A15 ASP 48 H 0.01 0.70 0.80 -0.55 8.40 9.37 2jm9A15 ASP 48 HA 0.00 0.12 0.59 -0.75 4.63 4.59 2jm9A15 ASP 48 HB2 0.01 0.04 -0.18 -0.04 2.71 2.53 2jm9A15 ASP 48 HB3 0.01 -0.00 0.01 -0.04 2.70 2.67 2jm9A15 ARG 49 H 0.01 0.51 0.28 -0.55 8.46 8.71 2jm9A15 ARG 49 HA 0.01 0.20 0.97 -0.75 4.34 4.76 2jm9A15 ARG 49 HB2 0.03 -0.04 0.17 -0.04 1.90 2.02 2jm9A15 ARG 49 HG2 0.01 -0.13 -0.07 -0.04 1.67 1.44 2jm9A15 ARG 49 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2jm9A15 ARG 49 HB3 0.02 0.07 0.01 -0.04 1.80 1.86 2jm9A15 ARG 49 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2jm9A15 ARG 49 HD3 0.01 0.12 -0.13 -0.04 3.22 3.19 2jm9A15 GLN 50 H -0.00 0.22 0.20 -0.55 8.47 8.34 2jm9A15 GLN 50 HA -0.02 0.25 1.14 -0.75 4.36 4.97 2jm9A15 GLN 50 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.22 2jm9A15 GLN 50 HG2 -0.03 0.02 -0.09 -0.04 2.40 2.26 2jm9A15 GLN 50 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 2jm9A15 GLN 50 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 2jm9A15 GLN 50 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.91 2jm9A15 GLN 50 HG3 -0.01 -0.05 -0.13 -0.04 2.39 2.16 2jm9A15 GLY 51 H -0.04 0.77 0.38 -0.55 8.43 8.99 2jm9A15 GLY 51 HA2 -0.03 0.18 0.62 -0.51 4.01 4.27 2jm9A15 GLY 51 HA3 0.06 -0.02 0.10 -0.51 4.01 3.64 2jm9A15 PHE 52 H 0.26 0.56 0.48 -0.55 8.34 9.09 2jm9A15 PHE 52 HA 0.18 0.22 0.99 -0.75 4.62 5.26 2jm9A15 PHE 52 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.16 2jm9A15 PHE 52 HD2 0.12 0.13 -0.16 -0.04 7.28 7.32 2jm9A15 PHE 52 HE2 0.05 0.00 -0.07 -0.04 7.38 7.32 2jm9A15 PHE 52 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2jm9A15 PHE 52 HB3 0.25 -0.05 -0.10 -0.04 3.06 3.11 2jm9A15 VAL 53 H 0.40 0.68 0.31 -0.55 8.24 9.09 2jm9A15 VAL 53 HA 0.14 0.15 0.65 -0.75 4.13 4.32 2jm9A15 VAL 53 HB -0.11 0.04 0.03 -0.04 2.12 2.04 2jm9A15 VAL 53 HG13 0.21 0.01 -0.30 -0.04 0.97 0.85 2jm9A15 VAL 53 HG23 0.12 0.05 -0.22 -0.04 0.95 0.86 2jm9A15 PRO 54 HA -1.01 0.23 0.66 -0.51 4.44 3.82 2jm9A15 PRO 54 HB2 -0.57 -0.07 0.06 -0.04 2.28 1.67 2jm9A15 PRO 54 HG2 -1.87 0.07 0.06 -0.04 2.03 0.25 2jm9A15 PRO 54 HD2 -0.98 0.12 0.15 -0.04 3.68 2.93 2jm9A15 PRO 54 HB3 -0.80 0.07 0.11 -0.04 2.02 1.37 2jm9A15 PRO 54 HG3 -1.29 0.06 0.06 -0.04 2.03 0.82 2jm9A15 PRO 54 HD3 -1.41 0.16 0.17 -0.04 3.65 2.53 2jm9A15 ALA 55 H -0.54 0.76 0.23 -0.55 8.40 8.30 2jm9A15 ALA 55 HA -0.81 0.06 0.32 -0.75 4.34 3.15 2jm9A15 ALA 55 HB3 -1.16 0.03 -0.21 -0.04 1.41 0.03 2jm9A15 ALA 56 H -0.32 0.08 -0.25 -0.55 8.40 7.37 2jm9A15 ALA 56 HA -0.18 0.17 0.44 -0.75 4.34 4.02 2jm9A15 ALA 56 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 2jm9A15 TYR 57 H 0.00 0.33 -0.71 -0.55 8.29 7.36 2jm9A15 TYR 57 HA 0.26 0.16 0.73 -0.75 4.56 4.95 2jm9A15 TYR 57 HB2 -0.14 0.20 0.04 -0.04 3.06 3.11 2jm9A15 TYR 57 HD2 0.03 -0.10 -0.30 -0.04 7.15 6.74 2jm9A15 TYR 57 HE2 -0.04 0.07 -0.04 -0.04 6.85 6.80 2jm9A15 TYR 57 HB3 0.06 -0.09 0.06 -0.04 2.98 2.96 2jm9A15 VAL 58 H -0.12 0.37 -0.28 -0.55 8.24 7.65 2jm9A15 VAL 58 HA -0.03 0.30 1.06 -0.75 4.13 4.70 2jm9A15 VAL 58 HB -0.04 0.01 -0.12 -0.04 2.12 1.94 2jm9A15 VAL 58 HG13 0.16 -0.01 -0.27 -0.04 0.97 0.81 2jm9A15 VAL 58 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 2jm9A15 LYS 59 H 0.01 0.43 0.30 -0.55 8.42 8.60 2jm9A15 LYS 59 HA 0.02 0.17 0.81 -0.75 4.32 4.57 2jm9A15 LYS 59 HB2 -0.06 0.04 -0.13 -0.04 1.87 1.68 2jm9A15 LYS 59 HG2 0.02 0.21 -0.08 -0.04 1.46 1.57 2jm9A15 LYS 59 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2jm9A15 LYS 59 HE2 -0.02 -0.09 -0.11 -0.04 2.99 2.72 2jm9A15 LYS 59 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 2jm9A15 LYS 59 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.46 2jm9A15 LYS 59 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 2jm9A15 LYS 59 HE3 0.00 0.20 -0.10 -0.04 2.99 3.05 2jm9A15 LYS 60 H 0.13 0.16 0.11 -0.55 8.42 8.27 2jm9A15 LYS 60 HA 0.12 0.09 0.60 -0.75 4.32 4.37 2jm9A15 LYS 60 HB2 0.08 0.06 0.11 -0.04 1.87 2.08 2jm9A15 LYS 60 HG2 0.29 -0.04 0.06 -0.04 1.46 1.74 2jm9A15 LYS 60 HD2 0.08 0.04 -0.02 -0.04 1.69 1.75 2jm9A15 LYS 60 HE2 -0.14 -0.04 -0.06 -0.04 2.99 2.71 2jm9A15 LYS 60 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 2jm9A15 LYS 60 HG3 0.14 0.03 0.03 -0.04 1.46 1.61 2jm9A15 LYS 60 HD3 0.18 -0.02 -0.09 -0.04 1.68 1.71 2jm9A15 LYS 60 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 2jm9A15 LEU 61 H 0.04 0.62 0.38 -0.55 8.37 8.87 2jm9A15 LEU 61 HA 0.02 0.11 0.57 -0.75 4.35 4.30 2jm9A15 LEU 61 HB2 0.02 0.00 -0.01 -0.04 1.64 1.61 2jm9A15 LEU 61 HG 0.03 -0.07 -0.31 -0.04 1.64 1.26 2jm9A15 LEU 61 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.71 2jm9A15 LEU 61 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2jm9A15 LEU 61 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2jm9A15 ASP 62 H 0.02 0.06 -0.11 -0.55 8.40 7.83 2jm9A15 ASP 62 HA 0.01 0.18 0.42 -0.75 4.63 4.48 2jm9A15 ASP 62 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 2jm9A15 ASP 62 HB3 0.00 0.01 0.06 -0.04 2.70 2.73