============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 27 0.840 -4.350 1.971 -0.956 -99.200 -91.000 PHE 39 1.000 -3.352 -6.483 4.685 -99.200 -91.000 TRP 55 1.040 8.349 -12.124 -8.676 -99.200 -91.000 TRP6 55 1.020 9.409 -11.799 -10.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A7 VAL 1 HA 0.01 -0.10 0.16 -0.75 4.13 3.44 2jp1A7 VAL 1 HB 0.01 -0.11 -0.06 -0.04 2.12 1.91 2jp1A7 VAL 1 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 2jp1A7 VAL 1 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2jp1A7 GLY 2 H 0.00 -0.10 0.08 -0.55 8.43 7.87 2jp1A7 GLY 2 HA2 0.00 0.27 0.90 -0.51 4.01 4.67 2jp1A7 GLY 2 HA3 0.00 -0.02 0.31 -0.51 4.01 3.80 2jp1A7 SER 3 H 0.00 -0.13 -0.02 -0.55 8.46 7.77 2jp1A7 SER 3 HA 0.00 0.11 0.34 -0.75 4.49 4.20 2jp1A7 SER 3 HB2 0.00 0.26 0.17 -0.04 3.95 4.34 2jp1A7 SER 3 HB3 0.00 -0.21 0.04 -0.04 3.93 3.72 2jp1A7 GLU 4 H 0.00 0.07 0.09 -0.55 8.60 8.22 2jp1A7 GLU 4 HA 0.01 -0.04 0.44 -0.75 4.29 3.94 2jp1A7 GLU 4 HB2 0.01 0.19 -0.01 -0.04 2.09 2.24 2jp1A7 GLU 4 HB3 0.01 0.12 0.04 -0.04 1.99 2.12 2jp1A7 GLU 4 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 2jp1A7 GLU 4 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 2jp1A7 VAL 5 H 0.01 0.10 0.16 -0.55 8.24 7.96 2jp1A7 VAL 5 HA 0.00 0.28 0.88 -0.75 4.13 4.54 2jp1A7 VAL 5 HB 0.00 -0.09 0.16 -0.04 2.12 2.15 2jp1A7 VAL 5 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 2jp1A7 VAL 5 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 2jp1A7 SER 6 H 0.00 0.16 0.12 -0.55 8.46 8.19 2jp1A7 SER 6 HA 0.01 0.25 0.69 -0.75 4.49 4.69 2jp1A7 SER 6 HB2 0.00 0.02 0.14 -0.04 3.95 4.08 2jp1A7 SER 6 HB3 0.00 0.05 0.01 -0.04 3.93 3.96 2jp1A7 ASP 7 H 0.01 -0.01 -0.37 -0.55 8.40 7.48 2jp1A7 ASP 7 HA 0.01 0.07 0.46 -0.75 4.63 4.41 2jp1A7 ASP 7 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2jp1A7 ASP 7 HB3 0.01 -0.00 0.10 -0.04 2.70 2.76 2jp1A7 LYS 8 H 0.01 0.19 0.22 -0.55 8.42 8.28 2jp1A7 LYS 8 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2jp1A7 LYS 8 HB2 0.01 0.03 -0.01 -0.04 1.87 1.86 2jp1A7 LYS 8 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 2jp1A7 LYS 8 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 2jp1A7 LYS 8 HG3 0.01 -0.09 -0.06 -0.04 1.46 1.28 2jp1A7 LYS 8 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jp1A7 LYS 8 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2jp1A7 LYS 8 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2jp1A7 LYS 8 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2jp1A7 ARG 9 H 0.02 0.22 0.32 -0.55 8.46 8.46 2jp1A7 ARG 9 HA 0.02 0.28 1.04 -0.75 4.34 4.93 2jp1A7 ARG 9 HB2 0.03 -0.09 0.19 -0.04 1.90 1.98 2jp1A7 ARG 9 HB3 0.04 0.16 0.09 -0.04 1.80 2.05 2jp1A7 ARG 9 HG2 0.03 0.07 0.08 -0.04 1.67 1.81 2jp1A7 ARG 9 HG3 0.02 -0.14 -0.05 -0.04 1.67 1.46 2jp1A7 ARG 9 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 2jp1A7 ARG 9 HD3 0.05 0.00 -0.04 -0.04 3.22 3.18 2jp1A7 THR 10 H 0.02 0.24 0.21 -0.55 8.28 8.20 2jp1A7 THR 10 HA 0.02 0.21 1.24 -0.75 4.39 5.10 2jp1A7 THR 10 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 2jp1A7 THR 10 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2jp1A7 CYS 11 H 0.02 0.22 0.26 -0.55 8.50 8.45 2jp1A7 CYS 11 HA 0.05 0.28 1.14 -0.75 4.58 5.31 2jp1A7 CYS 11 HB2 0.01 -0.06 0.08 -0.04 2.97 2.96 2jp1A7 CYS 11 HB3 0.04 0.09 0.08 -0.04 2.97 3.14 2jp1A7 VAL 12 H 0.05 0.61 0.38 -0.55 8.24 8.74 2jp1A7 VAL 12 HA 0.01 0.10 0.79 -0.75 4.13 4.28 2jp1A7 VAL 12 HB 0.02 -0.01 -0.04 -0.04 2.12 2.05 2jp1A7 VAL 12 HG13 0.01 0.04 -0.02 -0.04 0.97 0.96 2jp1A7 VAL 12 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 2jp1A7 SER 13 H 0.01 0.18 0.20 -0.55 8.46 8.30 2jp1A7 SER 13 HA 0.03 0.17 1.20 -0.75 4.49 5.14 2jp1A7 SER 13 HB2 0.01 0.09 -0.00 -0.04 3.95 4.00 2jp1A7 SER 13 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86 2jp1A7 LEU 14 H 0.03 0.97 0.43 -0.55 8.37 9.24 2jp1A7 LEU 14 HA 0.01 0.13 0.83 -0.75 4.35 4.57 2jp1A7 LEU 14 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 2jp1A7 LEU 14 HB3 0.02 0.02 -0.11 -0.04 1.64 1.53 2jp1A7 LEU 14 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2jp1A7 LEU 14 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2jp1A7 LEU 14 HD23 0.03 -0.04 -0.30 -0.04 0.89 0.54 2jp1A7 THR 15 H 0.01 0.22 0.16 -0.55 8.28 8.12 2jp1A7 THR 15 HA 0.01 0.27 1.05 -0.75 4.39 4.96 2jp1A7 THR 15 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2jp1A7 THR 15 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2jp1A7 THR 16 H 0.01 0.41 0.23 -0.55 8.28 8.38 2jp1A7 THR 16 HA 0.01 0.14 0.38 -0.75 4.39 4.16 2jp1A7 THR 16 HB 0.01 0.07 -0.11 -0.04 4.32 4.25 2jp1A7 THR 16 HG23 0.01 0.01 -0.22 -0.04 1.22 0.99 2jp1A7 GLN 17 H 0.00 0.11 0.10 -0.55 8.47 8.14 2jp1A7 GLN 17 HA 0.00 0.08 0.45 -0.75 4.36 4.14 2jp1A7 GLN 17 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2jp1A7 GLN 17 HB3 0.00 -0.02 0.21 -0.04 2.02 2.17 2jp1A7 GLN 17 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 2jp1A7 GLN 17 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 2jp1A7 GLN 17 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2jp1A7 GLN 17 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2jp1A7 ARG 18 H 0.01 0.28 0.38 -0.55 8.46 8.57 2jp1A7 ARG 18 HA 0.01 0.08 0.98 -0.75 4.34 4.65 2jp1A7 ARG 18 HB2 0.01 0.22 -0.05 -0.04 1.90 2.04 2jp1A7 ARG 18 HB3 0.01 0.16 -0.23 -0.04 1.80 1.70 2jp1A7 ARG 18 HG2 0.01 -0.04 -0.54 -0.04 1.67 1.05 2jp1A7 ARG 18 HG3 0.01 -0.14 -0.11 -0.04 1.67 1.40 2jp1A7 ARG 18 HD2 0.01 -0.04 0.08 -0.04 3.22 3.22 2jp1A7 ARG 18 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.05 2jp1A7 LEU 19 H 0.01 0.10 0.15 -0.55 8.37 8.07 2jp1A7 LEU 19 HA 0.01 0.15 0.76 -0.75 4.35 4.51 2jp1A7 LEU 19 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2jp1A7 LEU 19 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 2jp1A7 LEU 19 HG 0.01 0.08 -0.16 -0.04 1.64 1.53 2jp1A7 LEU 19 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2jp1A7 LEU 19 HD23 0.01 -0.01 0.07 -0.04 0.89 0.92 2jp1A7 PRO 20 HA 0.01 0.08 0.53 -0.51 4.44 4.56 2jp1A7 PRO 20 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 2jp1A7 PRO 20 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2jp1A7 PRO 20 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 2jp1A7 PRO 20 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2jp1A7 PRO 20 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2jp1A7 PRO 20 HD3 0.01 0.19 0.25 -0.04 3.65 4.05 2jp1A7 VAL 21 H 0.02 0.13 0.25 -0.55 8.24 8.09 2jp1A7 VAL 21 HA 0.02 0.13 0.81 -0.75 4.13 4.32 2jp1A7 VAL 21 HB 0.03 -0.00 -0.22 -0.04 2.12 1.89 2jp1A7 VAL 21 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2jp1A7 VAL 21 HG23 0.02 0.07 -0.21 -0.04 0.95 0.78 2jp1A7 SER 22 H 0.02 0.12 0.13 -0.55 8.46 8.18 2jp1A7 SER 22 HA 0.01 0.15 0.65 -0.75 4.49 4.55 2jp1A7 SER 22 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2jp1A7 SER 22 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2jp1A7 ARG 23 H 0.02 0.01 0.06 -0.55 8.46 7.99 2jp1A7 ARG 23 HA 0.02 0.13 0.64 -0.75 4.34 4.37 2jp1A7 ARG 23 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 2jp1A7 ARG 23 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 2jp1A7 ARG 23 HG2 0.02 0.06 -0.38 -0.04 1.67 1.33 2jp1A7 ARG 23 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 2jp1A7 ARG 23 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2jp1A7 ARG 23 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2jp1A7 ILE 24 H 0.03 0.14 0.16 -0.55 8.25 8.03 2jp1A7 ILE 24 HA 0.08 0.39 0.72 -0.75 4.18 4.61 2jp1A7 ILE 24 HB 0.08 -0.05 0.16 -0.04 1.89 2.04 2jp1A7 ILE 24 HG12 0.04 0.03 0.05 -0.04 1.49 1.56 2jp1A7 ILE 24 HG13 0.04 -0.02 0.01 -0.04 1.21 1.19 2jp1A7 ILE 24 HG23 0.20 0.00 -0.20 -0.04 0.93 0.89 2jp1A7 ILE 24 HD13 0.04 0.02 -0.08 -0.04 0.88 0.82 2jp1A7 LYS 25 H 0.09 0.43 0.31 -0.55 8.42 8.69 2jp1A7 LYS 25 HA -0.03 0.15 0.95 -0.75 4.32 4.63 2jp1A7 LYS 25 HB2 0.19 -0.04 0.14 -0.04 1.87 2.12 2jp1A7 LYS 25 HB3 0.12 0.04 0.01 -0.04 1.79 1.92 2jp1A7 LYS 25 HG2 0.07 0.10 -0.13 -0.04 1.46 1.45 2jp1A7 LYS 25 HG3 0.13 -0.00 -0.02 -0.04 1.46 1.53 2jp1A7 LYS 25 HD2 -0.00 0.06 -0.16 -0.04 1.69 1.55 2jp1A7 LYS 25 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 2jp1A7 LYS 25 HE2 -0.10 0.04 0.02 -0.04 2.99 2.90 2jp1A7 LYS 25 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2jp1A7 THR 26 H -0.19 0.20 0.21 -0.55 8.28 7.95 2jp1A7 THR 26 HA -0.30 0.43 1.02 -0.75 4.39 4.79 2jp1A7 THR 26 HB -0.29 -0.01 -0.03 -0.04 4.32 3.95 2jp1A7 THR 26 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.94 2jp1A7 TYR 27 H -0.13 0.66 0.37 -0.55 8.29 8.65 2jp1A7 TYR 27 HA -0.08 0.17 1.02 -0.75 4.56 4.91 2jp1A7 TYR 27 HB2 -0.07 -0.02 0.10 -0.04 3.06 3.02 2jp1A7 TYR 27 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.89 2jp1A7 TYR 27 HD2 -0.04 0.01 -0.15 -0.04 7.15 6.93 2jp1A7 TYR 27 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 2jp1A7 THR 28 H 0.00 0.22 0.16 -0.55 8.28 8.11 2jp1A7 THR 28 HA -0.03 0.39 1.28 -0.75 4.39 5.29 2jp1A7 THR 28 HB -0.02 0.04 -0.05 -0.04 4.32 4.25 2jp1A7 THR 28 HG23 -0.09 -0.00 -0.19 -0.04 1.22 0.90 2jp1A7 ILE 29 H 0.01 0.85 0.39 -0.55 8.25 8.94 2jp1A7 ILE 29 HA 0.02 0.16 1.14 -0.75 4.18 4.74 2jp1A7 ILE 29 HB 0.01 0.00 0.14 -0.04 1.89 2.00 2jp1A7 ILE 29 HG12 0.03 0.05 -0.05 -0.04 1.49 1.48 2jp1A7 ILE 29 HG13 0.03 -0.04 -0.35 -0.04 1.21 0.81 2jp1A7 ILE 29 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2jp1A7 ILE 29 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.78 2jp1A7 THR 30 H 0.02 0.17 0.20 -0.55 8.28 8.12 2jp1A7 THR 30 HA 0.02 0.35 1.09 -0.75 4.39 5.09 2jp1A7 THR 30 HB 0.03 0.04 0.06 -0.04 4.32 4.41 2jp1A7 THR 30 HG23 0.02 -0.04 0.22 -0.04 1.22 1.38 2jp1A7 GLU 31 H 0.02 0.73 0.16 -0.55 8.60 8.95 2jp1A7 GLU 31 HA 0.01 0.19 0.79 -0.75 4.29 4.52 2jp1A7 GLU 31 HB2 0.01 0.04 -0.16 -0.04 2.09 1.93 2jp1A7 GLU 31 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 2jp1A7 GLU 31 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2jp1A7 GLU 31 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.16 2jp1A7 GLY 32 H 0.01 0.27 0.02 -0.55 8.43 8.18 2jp1A7 GLY 32 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2jp1A7 GLY 32 HA3 0.00 0.06 0.51 -0.51 4.01 4.08 2jp1A7 SER 33 H 0.00 0.27 0.41 -0.55 8.46 8.60 2jp1A7 SER 33 HA 0.01 0.20 0.69 -0.75 4.49 4.63 2jp1A7 SER 33 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.05 2jp1A7 SER 33 HB3 -0.01 0.07 -0.05 -0.04 3.93 3.90 2jp1A7 LEU 34 H 0.01 0.53 0.15 -0.55 8.37 8.52 2jp1A7 LEU 34 HA 0.01 0.05 0.78 -0.75 4.35 4.44 2jp1A7 LEU 34 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 2jp1A7 LEU 34 HB3 0.01 0.19 0.29 -0.04 1.64 2.09 2jp1A7 LEU 34 HG 0.01 0.00 -0.35 -0.04 1.64 1.26 2jp1A7 LEU 34 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 2jp1A7 LEU 34 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 2jp1A7 ARG 35 H 0.02 0.61 0.34 -0.55 8.46 8.87 2jp1A7 ARG 35 HA 0.02 0.25 1.05 -0.75 4.34 4.91 2jp1A7 ARG 35 HB2 0.03 0.02 0.23 -0.04 1.90 2.15 2jp1A7 ARG 35 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 2jp1A7 ARG 35 HG2 0.03 -0.05 -0.24 -0.04 1.67 1.37 2jp1A7 ARG 35 HG3 0.05 -0.00 -0.06 -0.04 1.67 1.62 2jp1A7 ARG 35 HD2 0.03 0.05 -0.07 -0.04 3.22 3.19 2jp1A7 ARG 35 HD3 0.06 0.03 -0.02 -0.04 3.22 3.24 2jp1A7 ALA 36 H 0.01 0.78 0.32 -0.55 8.40 8.97 2jp1A7 ALA 36 HA 0.02 0.24 1.15 -0.75 4.34 4.99 2jp1A7 ALA 36 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2jp1A7 VAL 37 H 0.01 0.80 0.41 -0.55 8.24 8.92 2jp1A7 VAL 37 HA -0.09 0.38 1.26 -0.75 4.13 4.93 2jp1A7 VAL 37 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 2jp1A7 VAL 37 HG13 -0.63 -0.01 -0.21 -0.04 0.97 0.08 2jp1A7 VAL 37 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 2jp1A7 ILE 38 H -0.11 0.76 0.44 -0.55 8.25 8.80 2jp1A7 ILE 38 HA 0.02 0.25 1.13 -0.75 4.18 4.83 2jp1A7 ILE 38 HB 0.06 -0.02 0.23 -0.04 1.89 2.12 2jp1A7 ILE 38 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2jp1A7 ILE 38 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.92 2jp1A7 ILE 38 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 2jp1A7 ILE 38 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2jp1A7 PHE 39 H 0.20 0.88 0.40 -0.55 8.34 9.27 2jp1A7 PHE 39 HA 0.05 0.36 1.03 -0.75 4.62 5.31 2jp1A7 PHE 39 HB2 0.02 -0.06 0.10 -0.04 3.15 3.17 2jp1A7 PHE 39 HB3 0.02 -0.00 -0.10 -0.04 3.06 2.94 2jp1A7 PHE 39 HD2 0.01 0.03 -0.24 -0.04 7.28 7.05 2jp1A7 PHE 39 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.19 2jp1A7 PHE 39 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.16 2jp1A7 ILE 40 H 0.15 0.78 0.29 -0.55 8.25 8.92 2jp1A7 ILE 40 HA 0.09 0.20 1.02 -0.75 4.18 4.74 2jp1A7 ILE 40 HB 0.11 -0.18 0.31 -0.04 1.89 2.09 2jp1A7 ILE 40 HG12 0.20 0.09 -0.04 -0.04 1.49 1.71 2jp1A7 ILE 40 HG13 0.11 -0.02 0.00 -0.04 1.21 1.27 2jp1A7 ILE 40 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 2jp1A7 ILE 40 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 2jp1A7 THR 41 H 0.07 0.75 0.32 -0.55 8.28 8.87 2jp1A7 THR 41 HA 0.06 0.26 0.89 -0.75 4.39 4.84 2jp1A7 THR 41 HB 0.02 -0.09 0.11 -0.04 4.32 4.33 2jp1A7 THR 41 HG23 0.06 0.04 -0.29 -0.04 1.22 0.99 2jp1A7 LYS 42 H 0.02 0.20 0.15 -0.55 8.42 8.24 2jp1A7 LYS 42 HA 0.02 0.14 0.65 -0.75 4.32 4.37 2jp1A7 LYS 42 HB2 0.01 -0.05 0.18 -0.04 1.87 1.97 2jp1A7 LYS 42 HB3 0.01 0.35 0.26 -0.04 1.79 2.37 2jp1A7 LYS 42 HG2 0.01 0.05 -0.21 -0.04 1.46 1.26 2jp1A7 LYS 42 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2jp1A7 LYS 42 HD2 0.01 0.10 0.08 -0.04 1.69 1.84 2jp1A7 LYS 42 HD3 0.01 -0.27 0.15 -0.04 1.68 1.53 2jp1A7 LYS 42 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2jp1A7 LYS 42 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jp1A7 ARG 43 H 0.02 -0.06 -0.23 -0.55 8.46 7.63 2jp1A7 ARG 43 HA 0.01 0.18 0.52 -0.75 4.34 4.29 2jp1A7 ARG 43 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 2jp1A7 ARG 43 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 2jp1A7 ARG 43 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 2jp1A7 ARG 43 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 2jp1A7 ARG 43 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2jp1A7 ARG 43 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.06 2jp1A7 GLY 44 H 0.03 -0.12 -0.37 -0.55 8.43 7.42 2jp1A7 GLY 44 HA2 0.02 0.09 0.18 -0.51 4.01 3.80 2jp1A7 GLY 44 HA3 0.02 0.18 0.86 -0.51 4.01 4.55 2jp1A7 LEU 45 H 0.03 0.44 0.22 -0.55 8.37 8.52 2jp1A7 LEU 45 HA 0.06 0.25 1.07 -0.75 4.35 4.99 2jp1A7 LEU 45 HB2 0.03 0.02 -0.04 -0.04 1.64 1.60 2jp1A7 LEU 45 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 2jp1A7 LEU 45 HG 0.05 -0.01 -0.27 -0.04 1.64 1.38 2jp1A7 LEU 45 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 2jp1A7 LEU 45 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2jp1A7 LYS 46 H 0.13 0.69 0.45 -0.55 8.42 9.14 2jp1A7 LYS 46 HA 0.07 0.19 0.83 -0.75 4.32 4.66 2jp1A7 LYS 46 HB2 0.04 -0.03 -0.02 -0.04 1.87 1.82 2jp1A7 LYS 46 HB3 0.13 -0.03 0.05 -0.04 1.79 1.90 2jp1A7 LYS 46 HG2 0.09 0.05 -0.21 -0.04 1.46 1.35 2jp1A7 LYS 46 HG3 0.03 0.06 -0.40 -0.04 1.46 1.11 2jp1A7 LYS 46 HD2 -0.06 -0.03 -0.12 -0.04 1.69 1.44 2jp1A7 LYS 46 HD3 -0.22 -0.02 -0.14 -0.04 1.68 1.26 2jp1A7 LYS 46 HE2 -0.07 0.02 -0.18 -0.04 2.99 2.72 2jp1A7 LYS 46 HE3 -0.03 -0.04 -0.26 -0.04 2.99 2.62 2jp1A7 VAL 47 H 0.09 0.77 0.41 -0.55 8.24 8.96 2jp1A7 VAL 47 HA 0.13 0.32 1.27 -0.75 4.13 5.10 2jp1A7 VAL 47 HB 0.06 -0.04 -0.06 -0.04 2.12 2.03 2jp1A7 VAL 47 HG13 0.05 0.03 0.04 -0.04 0.97 1.04 2jp1A7 VAL 47 HG23 0.04 0.01 -0.03 -0.04 0.95 0.94 2jp1A7 CYS 48 H 0.12 0.89 0.48 -0.55 8.50 9.45 2jp1A7 CYS 48 HA 0.11 0.17 0.96 -0.75 4.58 5.06 2jp1A7 CYS 48 HB2 0.29 -0.02 0.06 -0.04 2.97 3.25 2jp1A7 CYS 48 HB3 0.16 0.03 -0.10 -0.04 2.97 3.01 2jp1A7 ALA 49 H 0.06 0.44 0.16 -0.55 8.40 8.51 2jp1A7 ALA 49 HA 0.04 0.21 1.17 -0.75 4.34 5.00 2jp1A7 ALA 49 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 2jp1A7 ASP 50 H 0.03 0.72 0.27 -0.55 8.40 8.88 2jp1A7 ASP 50 HA 0.03 0.23 0.93 -0.75 4.63 5.07 2jp1A7 ASP 50 HB2 0.04 -0.02 -0.05 -0.04 2.71 2.64 2jp1A7 ASP 50 HB3 0.04 -0.02 0.15 -0.04 2.70 2.82 2jp1A7 PRO 51 HA 0.01 -0.05 0.52 -0.51 4.44 4.41 2jp1A7 PRO 51 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2jp1A7 PRO 51 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2jp1A7 PRO 51 HG2 0.01 -0.01 0.11 -0.04 2.03 2.09 2jp1A7 PRO 51 HG3 0.01 0.29 0.13 -0.04 2.03 2.42 2jp1A7 PRO 51 HD2 0.02 0.02 0.11 -0.04 3.68 3.79 2jp1A7 PRO 51 HD3 0.02 0.31 0.05 -0.04 3.65 3.99 2jp1A7 GLN 52 H 0.01 0.05 0.16 -0.55 8.47 8.14 2jp1A7 GLN 52 HA -0.00 0.23 0.49 -0.75 4.36 4.32 2jp1A7 GLN 52 HB2 -0.01 0.03 -0.07 -0.04 2.15 2.05 2jp1A7 GLN 52 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2jp1A7 GLN 52 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 2jp1A7 GLN 52 HG3 -0.00 -0.07 0.00 -0.04 2.39 2.28 2jp1A7 GLN 52 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2jp1A7 GLN 52 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2jp1A7 ALA 53 H 0.00 0.37 0.08 -0.55 8.40 8.31 2jp1A7 ALA 53 HA -0.01 0.16 0.64 -0.75 4.34 4.38 2jp1A7 ALA 53 HB3 0.04 -0.01 -0.15 -0.04 1.41 1.25 2jp1A7 THR 54 H -0.08 0.14 0.10 -0.55 8.28 7.89 2jp1A7 THR 54 HA -0.24 0.12 0.48 -0.75 4.39 4.00 2jp1A7 THR 54 HB -0.49 -0.07 0.14 -0.04 4.32 3.86 2jp1A7 THR 54 HG23 -0.80 0.00 -0.05 -0.04 1.22 0.33 2jp1A7 TRP 55 H -0.03 0.09 -0.07 -0.55 7.97 7.41 2jp1A7 TRP 55 HA -0.00 0.12 0.79 -0.75 4.62 4.77 2jp1A7 TRP 55 HB2 -0.00 0.01 0.14 -0.04 3.23 3.34 2jp1A7 TRP 55 HB3 -0.00 0.04 -0.01 -0.04 3.23 3.22 2jp1A7 TRP 55 HD1 0.00 0.00 0.02 -0.04 7.22 7.20 2jp1A7 TRP 55 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 2jp1A7 TRP 55 HE3 -0.00 -0.01 -0.01 -0.04 7.59 7.53 2jp1A7 TRP 55 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 2jp1A7 TRP 55 HZ3 -0.00 0.00 -0.02 -0.04 7.13 7.08 2jp1A7 TRP 55 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 2jp1A7 VAL 56 H 0.13 0.15 0.02 -0.55 8.24 7.98 2jp1A7 VAL 56 HA 0.09 0.25 0.89 -0.75 4.13 4.62 2jp1A7 VAL 56 HB 0.03 0.06 -0.33 -0.04 2.12 1.84 2jp1A7 VAL 56 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 2jp1A7 VAL 56 HG23 0.03 -0.05 -0.48 -0.04 0.95 0.40 2jp1A7 ARG 57 H 0.10 -0.00 0.07 -0.55 8.46 8.08 2jp1A7 ARG 57 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 2jp1A7 ARG 57 HB2 0.10 -0.03 -0.11 -0.04 1.90 1.81 2jp1A7 ARG 57 HB3 0.06 0.20 0.09 -0.04 1.80 2.11 2jp1A7 ARG 57 HG2 0.04 -0.03 -0.23 -0.04 1.67 1.41 2jp1A7 ARG 57 HG3 0.05 0.01 -0.07 -0.04 1.67 1.61 2jp1A7 ARG 57 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2jp1A7 ARG 57 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2jp1A7 ASP 58 H 0.03 0.11 0.04 -0.55 8.40 8.04 2jp1A7 ASP 58 HA 0.02 0.04 0.61 -0.75 4.63 4.55 2jp1A7 ASP 58 HB2 0.01 0.15 0.14 -0.04 2.71 2.98 2jp1A7 ASP 58 HB3 0.02 -0.02 0.22 -0.04 2.70 2.87 2jp1A7 VAL 59 H 0.02 0.12 0.26 -0.55 8.24 8.09 2jp1A7 VAL 59 HA 0.01 0.16 0.69 -0.75 4.13 4.24 2jp1A7 VAL 59 HB 0.02 -0.00 -0.23 -0.04 2.12 1.87 2jp1A7 VAL 59 HG13 0.02 0.05 -0.06 -0.04 0.97 0.94 2jp1A7 VAL 59 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 2jp1A7 VAL 60 H 0.02 -0.04 0.18 -0.55 8.24 7.84 2jp1A7 VAL 60 HA 0.01 0.25 0.82 -0.75 4.13 4.45 2jp1A7 VAL 60 HB 0.01 0.27 0.32 -0.04 2.12 2.69 2jp1A7 VAL 60 HG13 0.01 -0.01 0.11 -0.04 0.97 1.03 2jp1A7 VAL 60 HG23 0.02 0.00 0.02 -0.04 0.95 0.94