============================================================================= 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 -8.568 6.448 6.042 -99.200 -91.000 TYR 15 0.840 -8.149 -2.773 1.383 -99.200 -91.000 TRP 41 1.040 -8.655 -0.020 -6.665 -99.200 -91.000 TRP6 41 1.020 -9.029 -1.274 -4.702 -99.200 -91.000 TRP 42 1.040 -1.644 4.980 -5.735 -99.200 -91.000 TRP6 42 1.020 -0.619 6.688 -4.467 -99.200 -91.000 PHE 52 1.000 -2.924 -3.623 -8.060 -99.200 -91.000 TYR 57 0.840 -9.361 2.873 2.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm9A11 MET 1 HA -0.00 -0.04 0.16 -0.75 4.52 3.89 2jm9A11 MET 1 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2jm9A11 MET 1 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 2jm9A11 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jm9A11 MET 1 HB3 -0.00 -0.02 0.06 -0.04 2.03 2.02 2jm9A11 MET 1 HG3 -0.00 0.02 -0.26 -0.04 2.56 2.28 2jm9A11 ASP 2 H -0.00 0.38 0.14 -0.55 8.40 8.37 2jm9A11 ASP 2 HA -0.00 0.09 0.65 -0.75 4.63 4.61 2jm9A11 ASP 2 HB2 0.00 -0.03 0.02 -0.04 2.71 2.66 2jm9A11 ASP 2 HB3 0.00 0.07 -0.14 -0.04 2.70 2.59 2jm9A11 GLU 3 H -0.00 0.11 -0.03 -0.55 8.60 8.13 2jm9A11 GLU 3 HA -0.01 0.27 0.84 -0.75 4.29 4.64 2jm9A11 GLU 3 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 2jm9A11 GLU 3 HG2 -0.01 0.10 -0.04 -0.04 2.34 2.35 2jm9A11 GLU 3 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2jm9A11 GLU 3 HG3 -0.01 0.01 -0.46 -0.04 2.34 1.83 2jm9A11 THR 4 H -0.01 0.13 0.04 -0.55 8.28 7.90 2jm9A11 THR 4 HA -0.00 -0.01 0.24 -0.75 4.39 3.86 2jm9A11 THR 4 HB 0.00 -0.04 -0.04 -0.04 4.32 4.20 2jm9A11 THR 4 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 2jm9A11 GLY 5 H -0.01 -0.01 -0.70 -0.55 8.43 7.16 2jm9A11 GLY 5 HA2 -0.01 0.22 0.90 -0.51 4.01 4.61 2jm9A11 GLY 5 HA3 -0.01 0.07 0.26 -0.51 4.01 3.81 2jm9A11 LYS 6 H -0.01 0.19 -0.19 -0.55 8.42 7.85 2jm9A11 LYS 6 HA -0.02 0.19 0.64 -0.75 4.32 4.37 2jm9A11 LYS 6 HB2 -0.04 0.10 -0.01 -0.04 1.87 1.88 2jm9A11 LYS 6 HG2 -0.03 0.08 -0.10 -0.04 1.46 1.38 2jm9A11 LYS 6 HD2 -0.04 0.04 -0.16 -0.04 1.69 1.50 2jm9A11 LYS 6 HE2 -0.02 -0.18 -0.13 -0.04 2.99 2.63 2jm9A11 LYS 6 HB3 -0.04 -0.08 0.19 -0.04 1.79 1.81 2jm9A11 LYS 6 HG3 -0.02 -0.25 -0.64 -0.04 1.46 0.50 2jm9A11 LYS 6 HD3 -0.04 0.07 0.01 -0.04 1.68 1.68 2jm9A11 LYS 6 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2jm9A11 GLU 7 H -0.05 0.16 0.12 -0.55 8.60 8.30 2jm9A11 GLU 7 HA -0.03 0.03 0.60 -0.75 4.29 4.13 2jm9A11 GLU 7 HB2 -0.06 0.03 0.14 -0.04 2.09 2.16 2jm9A11 GLU 7 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.18 2jm9A11 GLU 7 HB3 -0.09 0.01 0.15 -0.04 1.99 2.01 2jm9A11 GLU 7 HG3 -0.07 0.03 -0.19 -0.04 2.34 2.07 2jm9A11 LEU 8 H -0.01 0.07 0.29 -0.55 8.37 8.17 2jm9A11 LEU 8 HA 0.01 0.22 0.92 -0.75 4.35 4.74 2jm9A11 LEU 8 HB2 0.01 -0.10 0.12 -0.04 1.64 1.62 2jm9A11 LEU 8 HG -0.00 0.28 0.01 -0.04 1.64 1.89 2jm9A11 LEU 8 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2jm9A11 LEU 8 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 2jm9A11 LEU 8 HB3 0.02 0.08 0.10 -0.04 1.64 1.79 2jm9A11 VAL 9 H 0.04 0.80 0.39 -0.55 8.24 8.92 2jm9A11 VAL 9 HA 0.08 0.08 0.98 -0.75 4.13 4.52 2jm9A11 VAL 9 HB 0.15 0.03 -0.05 -0.04 2.12 2.21 2jm9A11 VAL 9 HG13 0.32 -0.01 -0.35 -0.04 0.97 0.89 2jm9A11 VAL 9 HG23 0.14 -0.02 -0.25 -0.04 0.95 0.78 2jm9A11 LEU 10 H 0.05 0.74 0.38 -0.55 8.37 8.99 2jm9A11 LEU 10 HA 0.01 0.26 1.03 -0.75 4.35 4.90 2jm9A11 LEU 10 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 2jm9A11 LEU 10 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 2jm9A11 LEU 10 HD13 -0.06 -0.00 -0.30 -0.04 0.93 0.52 2jm9A11 LEU 10 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2jm9A11 LEU 10 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 2jm9A11 ALA 11 H -0.00 0.37 0.33 -0.55 8.40 8.55 2jm9A11 ALA 11 HA -0.01 0.22 0.87 -0.75 4.34 4.67 2jm9A11 ALA 11 HB3 0.04 -0.01 0.04 -0.04 1.41 1.43 2jm9A11 LEU 12 H -0.18 0.80 0.33 -0.55 8.37 8.77 2jm9A11 LEU 12 HA -0.30 0.07 0.50 -0.75 4.35 3.86 2jm9A11 LEU 12 HB2 -1.02 0.04 -0.03 -0.04 1.64 0.59 2jm9A11 LEU 12 HG -0.24 0.00 -0.28 -0.04 1.64 1.09 2jm9A11 LEU 12 HD13 -0.24 0.02 -0.20 -0.04 0.93 0.47 2jm9A11 LEU 12 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 2jm9A11 LEU 12 HB3 -1.15 -0.02 -0.02 -0.04 1.64 0.41 2jm9A11 TYR 13 H -0.12 0.26 0.10 -0.55 8.29 7.98 2jm9A11 TYR 13 HA -0.02 0.21 0.95 -0.75 4.56 4.95 2jm9A11 TYR 13 HB2 -0.14 -0.01 -0.09 -0.04 3.06 2.78 2jm9A11 TYR 13 HD2 -0.69 -0.01 -0.03 -0.04 7.15 6.39 2jm9A11 TYR 13 HE2 -0.27 0.18 0.02 -0.04 6.85 6.74 2jm9A11 TYR 13 HB3 -0.10 -0.00 0.06 -0.04 2.98 2.90 2jm9A11 ASP 14 H 0.21 0.18 0.13 -0.55 8.40 8.37 2jm9A11 ASP 14 HA 0.16 0.12 0.77 -0.75 4.63 4.93 2jm9A11 ASP 14 HB2 0.11 0.01 0.23 -0.04 2.71 3.02 2jm9A11 ASP 14 HB3 0.09 0.07 0.06 -0.04 2.70 2.88 2jm9A11 TYR 15 H 0.27 0.63 0.40 -0.55 8.29 9.03 2jm9A11 TYR 15 HA 0.11 0.13 0.86 -0.75 4.56 4.91 2jm9A11 TYR 15 HB2 0.07 -0.01 -0.00 -0.04 3.06 3.08 2jm9A11 TYR 15 HD2 -0.07 0.06 0.02 -0.04 7.15 7.13 2jm9A11 TYR 15 HE2 0.07 0.00 0.01 -0.04 6.85 6.90 2jm9A11 TYR 15 HB3 0.07 -0.01 0.16 -0.04 2.98 3.17 2jm9A11 GLN 16 H -0.56 0.20 0.14 -0.55 8.47 7.70 2jm9A11 GLN 16 HA -0.21 0.10 0.91 -0.75 4.36 4.41 2jm9A11 GLN 16 HB2 -0.09 0.01 -0.08 -0.04 2.15 1.95 2jm9A11 GLN 16 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.22 2jm9A11 GLN 16 HE21 -0.04 0.09 -0.03 -0.04 6.97 6.95 2jm9A11 GLN 16 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2jm9A11 GLN 16 HB3 -0.18 -0.01 0.08 -0.04 2.02 1.87 2jm9A11 GLN 16 HG3 -0.12 0.19 -0.22 -0.04 2.39 2.21 2jm9A11 GLU 17 H -0.17 0.08 -0.07 -0.55 8.60 7.89 2jm9A11 GLU 17 HA -0.11 -0.02 0.20 -0.75 4.29 3.61 2jm9A11 GLU 17 HB2 0.03 0.18 -0.30 -0.04 2.09 1.97 2jm9A11 GLU 17 HG2 -0.04 -0.09 -0.01 -0.04 2.34 2.16 2jm9A11 GLU 17 HB3 0.03 -0.14 -0.58 -0.04 1.99 1.26 2jm9A11 GLU 17 HG3 -0.02 0.04 -0.24 -0.04 2.34 2.09 2jm9A11 LYS 18 H 0.05 0.01 0.20 -0.55 8.42 8.12 2jm9A11 LYS 18 HA -0.02 0.20 0.71 -0.75 4.32 4.45 2jm9A11 LYS 18 HB2 0.06 -0.10 0.16 -0.04 1.87 1.95 2jm9A11 LYS 18 HG2 0.03 0.05 0.01 -0.04 1.46 1.50 2jm9A11 LYS 18 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 2jm9A11 LYS 18 HE2 0.35 -0.01 0.00 -0.04 2.99 3.30 2jm9A11 LYS 18 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2jm9A11 LYS 18 HG3 0.10 0.06 0.08 -0.04 1.46 1.65 2jm9A11 LYS 18 HD3 0.19 0.01 0.02 -0.04 1.68 1.85 2jm9A11 LYS 18 HE3 0.55 0.01 0.02 -0.04 2.99 3.53 2jm9A11 SER 19 H 0.02 -0.01 0.18 -0.55 8.46 8.11 2jm9A11 SER 19 HA -0.01 0.32 0.88 -0.75 4.49 4.93 2jm9A11 SER 19 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 2jm9A11 SER 19 HB3 -0.03 0.09 -0.04 -0.04 3.93 3.91 2jm9A11 PRO 20 HA 0.02 0.13 0.31 -0.51 4.44 4.39 2jm9A11 PRO 20 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2jm9A11 PRO 20 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2jm9A11 PRO 20 HD2 -0.02 0.08 0.18 -0.04 3.68 3.89 2jm9A11 PRO 20 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2jm9A11 PRO 20 HG3 -0.00 0.07 0.08 -0.04 2.03 2.15 2jm9A11 PRO 20 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 2jm9A11 ALA 21 H -0.01 -0.05 -0.68 -0.55 8.40 7.12 2jm9A11 ALA 21 HA 0.09 0.17 0.61 -0.75 4.34 4.45 2jm9A11 ALA 21 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.31 2jm9A11 GLU 22 H 0.06 0.44 -0.00 -0.55 8.60 8.55 2jm9A11 GLU 22 HA 0.27 0.08 0.91 -0.75 4.29 4.79 2jm9A11 GLU 22 HB2 0.16 -0.17 0.17 -0.04 2.09 2.21 2jm9A11 GLU 22 HG2 0.47 0.01 0.02 -0.04 2.34 2.81 2jm9A11 GLU 22 HB3 0.46 0.17 0.14 -0.04 1.99 2.72 2jm9A11 GLU 22 HG3 0.15 0.04 -0.08 -0.04 2.34 2.41 2jm9A11 VAL 23 H 0.26 0.44 0.12 -0.55 8.24 8.52 2jm9A11 VAL 23 HA 0.09 0.20 0.75 -0.75 4.13 4.41 2jm9A11 VAL 23 HB 0.09 0.05 -0.08 -0.04 2.12 2.14 2jm9A11 VAL 23 HG13 0.07 0.01 -0.45 -0.04 0.97 0.56 2jm9A11 VAL 23 HG23 0.13 -0.01 -0.29 -0.04 0.95 0.73 2jm9A11 THR 24 H 0.06 0.17 0.10 -0.55 8.28 8.06 2jm9A11 THR 24 HA 0.04 0.18 0.77 -0.75 4.39 4.63 2jm9A11 THR 24 HB 0.02 0.00 0.15 -0.04 4.32 4.45 2jm9A11 THR 24 HG23 0.00 0.08 -0.02 -0.04 1.22 1.24 2jm9A11 MET 25 H 0.16 0.46 0.27 -0.55 8.47 8.81 2jm9A11 MET 25 HA 0.08 0.13 0.77 -0.75 4.52 4.75 2jm9A11 MET 25 HB2 0.09 0.01 -0.02 -0.04 2.15 2.19 2jm9A11 MET 25 HG2 0.25 0.00 0.02 -0.04 2.63 2.86 2jm9A11 MET 25 HE3 0.11 0.01 -0.11 -0.04 2.10 2.07 2jm9A11 MET 25 HB3 0.12 0.01 -0.24 -0.04 2.03 1.87 2jm9A11 MET 25 HG3 0.18 0.04 -0.14 -0.04 2.56 2.60 2jm9A11 LYS 26 H 0.06 0.16 0.08 -0.55 8.42 8.17 2jm9A11 LYS 26 HA 0.09 0.10 0.95 -0.75 4.32 4.71 2jm9A11 LYS 26 HB2 0.04 0.02 -0.05 -0.04 1.87 1.83 2jm9A11 LYS 26 HG2 0.03 0.03 -0.07 -0.04 1.46 1.42 2jm9A11 LYS 26 HD2 0.05 -0.21 -0.43 -0.04 1.69 1.06 2jm9A11 LYS 26 HE2 0.03 0.03 -0.19 -0.04 2.99 2.82 2jm9A11 LYS 26 HB3 0.04 0.08 -0.03 -0.04 1.79 1.85 2jm9A11 LYS 26 HG3 0.05 0.02 -0.13 -0.04 1.46 1.36 2jm9A11 LYS 26 HD3 0.04 0.03 -0.11 -0.04 1.68 1.60 2jm9A11 LYS 26 HE3 0.03 0.01 -0.15 -0.04 2.99 2.83 2jm9A11 LYS 27 H 0.07 0.05 -0.10 -0.55 8.42 7.88 2jm9A11 LYS 27 HA 0.00 0.17 0.20 -0.75 4.32 3.94 2jm9A11 LYS 27 HB2 0.03 0.00 -0.24 -0.04 1.87 1.62 2jm9A11 LYS 27 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2jm9A11 LYS 27 HD2 -0.05 0.07 0.12 -0.04 1.69 1.79 2jm9A11 LYS 27 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 2jm9A11 LYS 27 HB3 0.04 -0.08 0.06 -0.04 1.79 1.77 2jm9A11 LYS 27 HG3 -0.00 -0.02 -0.31 -0.04 1.46 1.08 2jm9A11 LYS 27 HD3 -0.10 0.38 0.08 -0.04 1.68 2.01 2jm9A11 LYS 27 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2jm9A11 GLY 28 H -0.01 0.36 0.34 -0.55 8.43 8.58 2jm9A11 GLY 28 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 2jm9A11 GLY 28 HA3 0.00 0.16 0.84 -0.51 4.01 4.50 2jm9A11 ASP 29 H 0.01 0.07 0.31 -0.55 8.40 8.25 2jm9A11 ASP 29 HA 0.02 0.19 0.87 -0.75 4.63 4.96 2jm9A11 ASP 29 HB2 0.03 0.21 -0.04 -0.04 2.71 2.87 2jm9A11 ASP 29 HB3 0.04 -0.06 -0.08 -0.04 2.70 2.56 2jm9A11 ILE 30 H 0.02 0.18 0.16 -0.55 8.25 8.06 2jm9A11 ILE 30 HA 0.02 0.29 1.15 -0.75 4.18 4.88 2jm9A11 ILE 30 HB 0.01 -0.03 0.21 -0.04 1.89 2.04 2jm9A11 ILE 30 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 2jm9A11 ILE 30 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2jm9A11 ILE 30 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.58 2jm9A11 ILE 30 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 2jm9A11 LEU 31 H 0.04 0.61 0.26 -0.55 8.37 8.73 2jm9A11 LEU 31 HA 0.04 0.21 0.78 -0.75 4.35 4.63 2jm9A11 LEU 31 HB2 0.08 -0.00 -0.10 -0.04 1.64 1.57 2jm9A11 LEU 31 HG 0.09 0.01 -0.22 -0.04 1.64 1.48 2jm9A11 LEU 31 HD13 0.07 0.02 -0.26 -0.04 0.93 0.71 2jm9A11 LEU 31 HD23 0.06 0.00 -0.34 -0.04 0.89 0.57 2jm9A11 LEU 31 HB3 0.07 -0.02 -0.19 -0.04 1.64 1.47 2jm9A11 THR 32 H 0.02 0.45 0.27 -0.55 8.28 8.48 2jm9A11 THR 32 HA 0.00 0.21 0.91 -0.75 4.39 4.75 2jm9A11 THR 32 HB -0.00 -0.08 0.16 -0.04 4.32 4.36 2jm9A11 THR 32 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.88 2jm9A11 LEU 33 H -0.03 0.77 0.22 -0.55 8.37 8.78 2jm9A11 LEU 33 HA -0.05 0.07 0.53 -0.75 4.35 4.14 2jm9A11 LEU 33 HB2 -0.11 0.21 0.09 -0.04 1.64 1.79 2jm9A11 LEU 33 HG -0.00 -0.03 -0.24 -0.04 1.64 1.33 2jm9A11 LEU 33 HD13 -0.43 -0.01 -0.18 -0.04 0.93 0.27 2jm9A11 LEU 33 HD23 -0.15 0.01 -0.19 -0.04 0.89 0.51 2jm9A11 LEU 33 HB3 -0.22 -0.06 -0.16 -0.04 1.64 1.16 2jm9A11 LEU 34 H -0.10 0.72 0.46 -0.55 8.37 8.90 2jm9A11 LEU 34 HA -0.08 0.15 0.84 -0.75 4.35 4.50 2jm9A11 LEU 34 HB2 -0.13 0.01 -0.08 -0.04 1.64 1.39 2jm9A11 LEU 34 HG -0.06 0.06 -0.17 -0.04 1.64 1.43 2jm9A11 LEU 34 HD13 -0.07 -0.00 -0.31 -0.04 0.93 0.51 2jm9A11 LEU 34 HD23 -0.04 0.00 -0.26 -0.04 0.89 0.55 2jm9A11 LEU 34 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.46 2jm9A11 ASN 35 H -0.16 0.43 0.30 -0.55 8.53 8.55 2jm9A11 ASN 35 HA -0.13 0.12 0.67 -0.75 4.76 4.66 2jm9A11 ASN 35 HB2 -0.08 0.16 -0.17 -0.04 2.88 2.75 2jm9A11 ASN 35 HD21 -0.03 0.13 0.08 -0.04 7.03 7.17 2jm9A11 ASN 35 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2jm9A11 ASN 35 HB3 -0.12 -0.06 0.09 -0.04 2.79 2.67 2jm9A11 SER 36 H -0.20 0.20 0.12 -0.55 8.46 8.05 2jm9A11 SER 36 HA -0.53 0.20 0.93 -0.75 4.49 4.34 2jm9A11 SER 36 HB2 -1.33 0.09 0.17 -0.04 3.95 2.83 2jm9A11 SER 36 HB3 -1.37 0.01 -0.13 -0.04 3.93 2.40 2jm9A11 THR 37 H -0.01 0.07 0.07 -0.55 8.28 7.86 2jm9A11 THR 37 HA 0.03 0.15 0.46 -0.75 4.39 4.28 2jm9A11 THR 37 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 2jm9A11 THR 37 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.17 2jm9A11 ASN 38 H 0.22 0.01 -0.44 -0.55 8.53 7.78 2jm9A11 ASN 38 HA 0.19 0.18 0.87 -0.75 4.76 5.24 2jm9A11 ASN 38 HB2 0.27 -0.00 0.02 -0.04 2.88 3.13 2jm9A11 ASN 38 HD21 0.22 0.07 0.01 -0.04 7.03 7.29 2jm9A11 ASN 38 HD22 0.31 0.02 0.02 -0.04 7.74 8.05 2jm9A11 ASN 38 HB3 0.44 0.53 0.18 -0.04 2.79 3.91 2jm9A11 LYS 39 H 0.17 0.11 0.17 -0.55 8.42 8.32 2jm9A11 LYS 39 HA 0.25 0.29 0.75 -0.75 4.32 4.86 2jm9A11 LYS 39 HB2 0.05 0.04 0.10 -0.04 1.87 2.01 2jm9A11 LYS 39 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.24 2jm9A11 LYS 39 HD2 0.11 -0.19 0.18 -0.04 1.69 1.75 2jm9A11 LYS 39 HE2 0.06 0.03 0.02 -0.04 2.99 3.05 2jm9A11 LYS 39 HB3 0.12 0.06 0.00 -0.04 1.79 1.93 2jm9A11 LYS 39 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 2jm9A11 LYS 39 HD3 0.07 0.03 0.03 -0.04 1.68 1.77 2jm9A11 LYS 39 HE3 0.10 0.04 -0.00 -0.04 2.99 3.09 2jm9A11 ASP 40 H 0.12 -0.05 0.04 -0.55 8.40 7.96 2jm9A11 ASP 40 HA -0.28 0.23 0.96 -0.75 4.63 4.79 2jm9A11 ASP 40 HB2 0.08 -0.02 0.09 -0.04 2.71 2.81 2jm9A11 ASP 40 HB3 -0.44 0.02 0.04 -0.04 2.70 2.28 2jm9A11 TRP 41 H 0.27 -0.01 -0.05 -0.55 7.97 7.63 2jm9A11 TRP 41 HA 0.04 0.28 1.04 -0.75 4.62 5.23 2jm9A11 TRP 41 HB2 0.14 -0.06 0.03 -0.04 3.23 3.30 2jm9A11 TRP 41 HD1 -0.01 -0.07 -0.10 -0.04 7.22 7.00 2jm9A11 TRP 41 HE1 -0.04 0.03 -0.08 -0.04 10.20 10.07 2jm9A11 TRP 41 HE3 0.04 0.02 -0.44 -0.04 7.59 7.16 2jm9A11 TRP 41 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 2jm9A11 TRP 41 HZ3 -0.13 0.04 -0.16 -0.04 7.13 6.84 2jm9A11 TRP 41 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 2jm9A11 TRP 41 HB3 0.29 0.05 -0.11 -0.04 3.23 3.42 2jm9A11 TRP 42 H 0.38 0.84 0.26 -0.55 7.97 8.90 2jm9A11 TRP 42 HA 0.12 0.18 1.06 -0.75 4.62 5.23 2jm9A11 TRP 42 HB2 0.03 -0.00 -0.06 -0.04 3.23 3.16 2jm9A11 TRP 42 HD1 0.11 0.17 -0.42 -0.04 7.22 7.04 2jm9A11 TRP 42 HE1 0.04 0.35 0.10 -0.04 10.20 10.65 2jm9A11 TRP 42 HE3 0.00 -0.04 -0.17 -0.04 7.59 7.34 2jm9A11 TRP 42 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 2jm9A11 TRP 42 HZ3 -0.00 -0.07 -0.19 -0.04 7.13 6.83 2jm9A11 TRP 42 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 2jm9A11 TRP 42 HB3 0.02 0.03 -0.10 -0.04 3.23 3.13 2jm9A11 LYS 43 H -0.01 0.54 0.31 -0.55 8.42 8.71 2jm9A11 LYS 43 HA -0.42 0.24 0.81 -0.75 4.32 4.19 2jm9A11 LYS 43 HB2 -0.94 -0.03 0.05 -0.04 1.87 0.92 2jm9A11 LYS 43 HG2 -0.28 0.04 -0.21 -0.04 1.46 0.97 2jm9A11 LYS 43 HD2 -0.30 -0.03 -0.08 -0.04 1.69 1.24 2jm9A11 LYS 43 HE2 -0.10 0.03 -0.11 -0.04 2.99 2.77 2jm9A11 LYS 43 HB3 -0.29 -0.15 0.22 -0.04 1.79 1.53 2jm9A11 LYS 43 HG3 -0.77 0.03 -0.18 -0.04 1.46 0.51 2jm9A11 LYS 43 HD3 -0.18 -0.04 -0.14 -0.04 1.68 1.28 2jm9A11 LYS 43 HE3 -0.06 -0.00 -0.09 -0.04 2.99 2.80 2jm9A11 VAL 44 H -0.06 0.86 0.46 -0.55 8.24 8.95 2jm9A11 VAL 44 HA -0.02 0.24 1.05 -0.75 4.13 4.64 2jm9A11 VAL 44 HB 0.05 -0.08 -0.08 -0.04 2.12 1.97 2jm9A11 VAL 44 HG13 0.13 -0.03 -0.49 -0.04 0.97 0.54 2jm9A11 VAL 44 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 2jm9A11 GLU 45 H 0.00 0.53 0.31 -0.55 8.60 8.90 2jm9A11 GLU 45 HA 0.01 0.41 1.03 -0.75 4.29 4.99 2jm9A11 GLU 45 HB2 -0.01 0.03 -0.13 -0.04 2.09 1.93 2jm9A11 GLU 45 HG2 0.01 -0.09 -0.53 -0.04 2.34 1.69 2jm9A11 GLU 45 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.95 2jm9A11 GLU 45 HG3 0.00 0.08 -0.53 -0.04 2.34 1.86 2jm9A11 VAL 46 H 0.03 0.84 0.23 -0.55 8.24 8.79 2jm9A11 VAL 46 HA 0.03 0.19 1.00 -0.75 4.13 4.60 2jm9A11 VAL 46 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 2jm9A11 VAL 46 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 2jm9A11 VAL 46 HG23 0.06 0.06 -0.06 -0.04 0.95 0.96 2jm9A11 ASN 47 H 0.02 0.28 0.05 -0.55 8.53 8.32 2jm9A11 ASN 47 HA 0.01 0.07 0.40 -0.75 4.76 4.49 2jm9A11 ASN 47 HB2 0.02 0.15 0.12 -0.04 2.88 3.13 2jm9A11 ASN 47 HD21 0.03 0.02 -0.37 -0.04 7.03 6.66 2jm9A11 ASN 47 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 2jm9A11 ASN 47 HB3 0.01 0.03 0.04 -0.04 2.79 2.84 2jm9A11 ASP 48 H 0.02 0.58 0.02 -0.55 8.40 8.46 2jm9A11 ASP 48 HA 0.01 0.06 0.45 -0.75 4.63 4.40 2jm9A11 ASP 48 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 2jm9A11 ASP 48 HB3 0.01 0.13 -0.01 -0.04 2.70 2.78 2jm9A11 ARG 49 H 0.02 0.30 0.26 -0.55 8.46 8.49 2jm9A11 ARG 49 HA 0.02 0.17 0.75 -0.75 4.34 4.52 2jm9A11 ARG 49 HB2 0.03 0.00 0.23 -0.04 1.90 2.12 2jm9A11 ARG 49 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 2jm9A11 ARG 49 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2jm9A11 ARG 49 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 2jm9A11 ARG 49 HG3 0.02 0.00 0.06 -0.04 1.67 1.72 2jm9A11 ARG 49 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 2jm9A11 GLN 50 H 0.01 0.23 0.20 -0.55 8.47 8.37 2jm9A11 GLN 50 HA -0.00 0.29 1.11 -0.75 4.36 5.01 2jm9A11 GLN 50 HB2 -0.01 0.00 0.13 -0.04 2.15 2.24 2jm9A11 GLN 50 HG2 -0.01 -0.07 -0.27 -0.04 2.40 2.01 2jm9A11 GLN 50 HE21 -0.01 -0.07 -0.15 -0.04 6.97 6.70 2jm9A11 GLN 50 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 2jm9A11 GLN 50 HB3 -0.04 0.00 -0.06 -0.04 2.02 1.89 2jm9A11 GLN 50 HG3 -0.00 0.11 -0.10 -0.04 2.39 2.35 2jm9A11 GLY 51 H -0.00 0.71 0.36 -0.55 8.43 8.95 2jm9A11 GLY 51 HA2 0.05 0.17 0.59 -0.51 4.01 4.32 2jm9A11 GLY 51 HA3 0.10 0.02 0.10 -0.51 4.01 3.71 2jm9A11 PHE 52 H 0.35 0.72 0.47 -0.55 8.34 9.32 2jm9A11 PHE 52 HA 0.18 0.20 0.87 -0.75 4.62 5.12 2jm9A11 PHE 52 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.09 2jm9A11 PHE 52 HD2 0.13 0.11 -0.16 -0.04 7.28 7.31 2jm9A11 PHE 52 HE2 0.05 0.01 -0.08 -0.04 7.38 7.31 2jm9A11 PHE 52 HZ 0.02 0.00 -0.06 -0.04 7.32 7.23 2jm9A11 PHE 52 HB3 0.27 -0.03 -0.12 -0.04 3.06 3.14 2jm9A11 VAL 53 H 0.34 0.75 0.35 -0.55 8.24 9.13 2jm9A11 VAL 53 HA 0.07 0.16 0.64 -0.75 4.13 4.24 2jm9A11 VAL 53 HB -0.08 0.05 0.05 -0.04 2.12 2.09 2jm9A11 VAL 53 HG13 0.20 0.03 -0.24 -0.04 0.97 0.92 2jm9A11 VAL 53 HG23 0.11 0.04 -0.21 -0.04 0.95 0.84 2jm9A11 PRO 54 HA -0.99 0.30 0.72 -0.51 4.44 3.97 2jm9A11 PRO 54 HB2 -0.60 -0.08 0.08 -0.04 2.28 1.64 2jm9A11 PRO 54 HG2 -1.83 0.06 0.07 -0.04 2.03 0.29 2jm9A11 PRO 54 HD2 -0.93 0.12 0.18 -0.04 3.68 3.02 2jm9A11 PRO 54 HB3 -0.85 0.08 0.13 -0.04 2.02 1.33 2jm9A11 PRO 54 HG3 -1.31 0.06 0.07 -0.04 2.03 0.81 2jm9A11 PRO 54 HD3 -1.34 0.16 0.16 -0.04 3.65 2.59 2jm9A11 ALA 55 H -0.52 0.70 0.06 -0.55 8.40 8.10 2jm9A11 ALA 55 HA -0.77 0.06 0.29 -0.75 4.34 3.17 2jm9A11 ALA 55 HB3 -1.19 0.04 -0.24 -0.04 1.41 -0.01 2jm9A11 ALA 56 H -0.32 0.09 -0.24 -0.55 8.40 7.38 2jm9A11 ALA 56 HA -0.18 0.18 0.49 -0.75 4.34 4.09 2jm9A11 ALA 56 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 2jm9A11 TYR 57 H 0.01 0.37 -0.70 -0.55 8.29 7.41 2jm9A11 TYR 57 HA 0.14 0.15 0.76 -0.75 4.56 4.86 2jm9A11 TYR 57 HB2 -0.15 0.21 0.08 -0.04 3.06 3.16 2jm9A11 TYR 57 HD2 0.03 -0.08 -0.26 -0.04 7.15 6.80 2jm9A11 TYR 57 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 2jm9A11 TYR 57 HB3 0.03 -0.07 0.14 -0.04 2.98 3.04 2jm9A11 VAL 58 H -0.13 0.37 -0.37 -0.55 8.24 7.56 2jm9A11 VAL 58 HA -0.05 0.30 1.09 -0.75 4.13 4.72 2jm9A11 VAL 58 HB -0.05 0.01 -0.14 -0.04 2.12 1.90 2jm9A11 VAL 58 HG13 0.13 -0.01 -0.25 -0.04 0.97 0.79 2jm9A11 VAL 58 HG23 0.08 0.00 -0.22 -0.04 0.95 0.77 2jm9A11 LYS 59 H -0.01 0.53 0.33 -0.55 8.42 8.72 2jm9A11 LYS 59 HA -0.02 0.19 0.92 -0.75 4.32 4.66 2jm9A11 LYS 59 HB2 -0.07 0.04 -0.13 -0.04 1.87 1.67 2jm9A11 LYS 59 HG2 0.01 0.18 -0.12 -0.04 1.46 1.49 2jm9A11 LYS 59 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2jm9A11 LYS 59 HE2 -0.03 -0.09 -0.10 -0.04 2.99 2.73 2jm9A11 LYS 59 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.68 2jm9A11 LYS 59 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 2jm9A11 LYS 59 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 2jm9A11 LYS 59 HE3 -0.00 0.16 -0.12 -0.04 2.99 2.99 2jm9A11 LYS 60 H 0.11 0.17 0.12 -0.55 8.42 8.27 2jm9A11 LYS 60 HA 0.14 0.06 0.56 -0.75 4.32 4.33 2jm9A11 LYS 60 HB2 0.09 0.03 0.13 -0.04 1.87 2.08 2jm9A11 LYS 60 HG2 0.33 0.01 0.07 -0.04 1.46 1.82 2jm9A11 LYS 60 HD2 0.26 -0.00 -0.05 -0.04 1.69 1.85 2jm9A11 LYS 60 HE2 0.05 -0.06 0.10 -0.04 2.99 3.03 2jm9A11 LYS 60 HB3 0.07 -0.03 -0.02 -0.04 1.79 1.78 2jm9A11 LYS 60 HG3 0.16 0.03 0.03 -0.04 1.46 1.63 2jm9A11 LYS 60 HD3 0.08 0.02 -0.04 -0.04 1.68 1.70 2jm9A11 LYS 60 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2jm9A11 LEU 61 H 0.05 0.44 0.38 -0.55 8.37 8.69 2jm9A11 LEU 61 HA 0.02 0.16 0.72 -0.75 4.35 4.49 2jm9A11 LEU 61 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.59 2jm9A11 LEU 61 HG 0.03 -0.09 -0.24 -0.04 1.64 1.30 2jm9A11 LEU 61 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 2jm9A11 LEU 61 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2jm9A11 LEU 61 HB3 0.01 0.02 -0.01 -0.04 1.64 1.63 2jm9A11 ASP 62 H 0.02 0.09 0.02 -0.55 8.40 7.98 2jm9A11 ASP 62 HA 0.01 0.01 0.17 -0.75 4.63 4.07 2jm9A11 ASP 62 HB2 0.02 0.07 -0.55 -0.04 2.71 2.21 2jm9A11 ASP 62 HB3 0.01 0.06 0.02 -0.04 2.70 2.75