============================================================================= 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 -4.194 2.001 -1.121 -99.200 -91.000 PHE 39 1.000 -3.541 -6.629 4.261 -99.200 -91.000 TRP 55 1.040 18.324 -16.316 -4.052 -99.200 -91.000 TRP6 55 1.020 16.537 -17.848 -3.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A8 VAL 1 HA -0.00 -0.06 0.20 -0.75 4.13 3.51 2jp1A8 VAL 1 HB 0.00 -0.01 0.12 -0.04 2.12 2.18 2jp1A8 VAL 1 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2jp1A8 VAL 1 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2jp1A8 GLY 2 H -0.00 0.16 -0.04 -0.55 8.43 8.00 2jp1A8 GLY 2 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2jp1A8 GLY 2 HA3 -0.00 0.13 0.78 -0.51 4.01 4.41 2jp1A8 SER 3 H -0.00 0.21 0.04 -0.55 8.46 8.17 2jp1A8 SER 3 HA -0.00 0.13 0.31 -0.75 4.49 4.17 2jp1A8 SER 3 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2jp1A8 SER 3 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2jp1A8 GLU 4 H -0.00 0.01 -0.47 -0.55 8.60 7.59 2jp1A8 GLU 4 HA -0.01 0.13 0.71 -0.75 4.29 4.38 2jp1A8 GLU 4 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.03 2jp1A8 GLU 4 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 2jp1A8 GLU 4 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2jp1A8 GLU 4 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 2jp1A8 VAL 5 H -0.01 0.27 0.19 -0.55 8.24 8.15 2jp1A8 VAL 5 HA -0.01 0.14 0.85 -0.75 4.13 4.36 2jp1A8 VAL 5 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 2jp1A8 VAL 5 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2jp1A8 VAL 5 HG23 -0.01 0.01 0.15 -0.04 0.95 1.06 2jp1A8 SER 6 H -0.01 0.39 0.18 -0.55 8.46 8.48 2jp1A8 SER 6 HA -0.02 0.05 0.41 -0.75 4.49 4.17 2jp1A8 SER 6 HB2 -0.02 0.14 -0.21 -0.04 3.95 3.82 2jp1A8 SER 6 HB3 -0.01 -0.01 -0.27 -0.04 3.93 3.59 2jp1A8 ASP 7 H -0.03 0.15 0.10 -0.55 8.40 8.07 2jp1A8 ASP 7 HA -0.02 0.10 0.78 -0.75 4.63 4.73 2jp1A8 ASP 7 HB2 -0.04 0.01 0.08 -0.04 2.71 2.72 2jp1A8 ASP 7 HB3 -0.05 -0.00 0.16 -0.04 2.70 2.77 2jp1A8 LYS 8 H -0.01 0.30 0.22 -0.55 8.42 8.37 2jp1A8 LYS 8 HA -0.01 0.12 0.65 -0.75 4.32 4.32 2jp1A8 LYS 8 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 2jp1A8 LYS 8 HB3 -0.01 0.07 -0.31 -0.04 1.79 1.50 2jp1A8 LYS 8 HG2 -0.01 0.15 -0.20 -0.04 1.46 1.37 2jp1A8 LYS 8 HG3 -0.00 -0.06 -0.21 -0.04 1.46 1.15 2jp1A8 LYS 8 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.45 2jp1A8 LYS 8 HD3 -0.00 0.04 -0.08 -0.04 1.68 1.59 2jp1A8 LYS 8 HE2 -0.00 -0.03 -0.16 -0.04 2.99 2.76 2jp1A8 LYS 8 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.83 2jp1A8 ARG 9 H -0.00 0.16 0.10 -0.55 8.46 8.17 2jp1A8 ARG 9 HA 0.01 0.22 1.12 -0.75 4.34 4.93 2jp1A8 ARG 9 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 2jp1A8 ARG 9 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 2jp1A8 ARG 9 HG2 0.00 -0.05 0.16 -0.04 1.67 1.73 2jp1A8 ARG 9 HG3 0.01 -0.02 0.21 -0.04 1.67 1.83 2jp1A8 ARG 9 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 2jp1A8 ARG 9 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 2jp1A8 THR 10 H 0.01 0.28 0.13 -0.55 8.28 8.15 2jp1A8 THR 10 HA 0.01 0.12 0.76 -0.75 4.39 4.53 2jp1A8 THR 10 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 2jp1A8 THR 10 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2jp1A8 CYS 11 H 0.02 0.29 0.25 -0.55 8.50 8.52 2jp1A8 CYS 11 HA 0.05 0.18 0.96 -0.75 4.58 5.02 2jp1A8 CYS 11 HB2 0.03 -0.01 0.08 -0.04 2.97 3.03 2jp1A8 CYS 11 HB3 0.08 0.13 0.24 -0.04 2.97 3.38 2jp1A8 VAL 12 H 0.05 0.74 0.41 -0.55 8.24 8.90 2jp1A8 VAL 12 HA 0.01 0.11 0.77 -0.75 4.13 4.28 2jp1A8 VAL 12 HB 0.02 -0.04 -0.04 -0.04 2.12 2.03 2jp1A8 VAL 12 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2jp1A8 VAL 12 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 2jp1A8 SER 13 H 0.01 0.22 0.18 -0.55 8.46 8.32 2jp1A8 SER 13 HA 0.04 0.23 1.15 -0.75 4.49 5.15 2jp1A8 SER 13 HB2 0.01 0.03 -0.11 -0.04 3.95 3.84 2jp1A8 SER 13 HB3 0.00 -0.00 -0.05 -0.04 3.93 3.85 2jp1A8 LEU 14 H 0.03 0.93 0.31 -0.55 8.37 9.09 2jp1A8 LEU 14 HA 0.01 0.08 0.75 -0.75 4.35 4.44 2jp1A8 LEU 14 HB2 0.02 -0.04 0.22 -0.04 1.64 1.80 2jp1A8 LEU 14 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2jp1A8 LEU 14 HG 0.02 -0.03 -0.15 -0.04 1.64 1.43 2jp1A8 LEU 14 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2jp1A8 LEU 14 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2jp1A8 THR 15 H 0.01 0.16 0.19 -0.55 8.28 8.09 2jp1A8 THR 15 HA 0.01 0.42 0.88 -0.75 4.39 4.94 2jp1A8 THR 15 HB 0.01 0.01 0.06 -0.04 4.32 4.35 2jp1A8 THR 15 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 2jp1A8 THR 16 H 0.01 0.89 0.46 -0.55 8.28 9.09 2jp1A8 THR 16 HA 0.01 0.11 0.55 -0.75 4.39 4.30 2jp1A8 THR 16 HB 0.01 0.07 -0.15 -0.04 4.32 4.20 2jp1A8 THR 16 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 2jp1A8 GLN 17 H 0.01 0.12 0.09 -0.55 8.47 8.14 2jp1A8 GLN 17 HA 0.01 0.12 0.48 -0.75 4.36 4.21 2jp1A8 GLN 17 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 2jp1A8 GLN 17 HB3 0.00 -0.02 0.20 -0.04 2.02 2.16 2jp1A8 GLN 17 HG2 0.00 -0.01 -0.17 -0.04 2.40 2.18 2jp1A8 GLN 17 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 2jp1A8 GLN 17 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2jp1A8 GLN 17 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2jp1A8 ARG 18 H 0.01 0.36 0.33 -0.55 8.46 8.60 2jp1A8 ARG 18 HA 0.01 0.10 0.86 -0.75 4.34 4.55 2jp1A8 ARG 18 HB2 0.01 0.17 -0.06 -0.04 1.90 1.98 2jp1A8 ARG 18 HB3 0.01 0.02 0.02 -0.04 1.80 1.82 2jp1A8 ARG 18 HG2 0.01 -0.01 -0.62 -0.04 1.67 1.01 2jp1A8 ARG 18 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.46 2jp1A8 ARG 18 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2jp1A8 ARG 18 HD3 0.01 0.26 -0.02 -0.04 3.22 3.43 2jp1A8 LEU 19 H 0.01 0.08 0.12 -0.55 8.37 8.04 2jp1A8 LEU 19 HA 0.01 0.12 0.61 -0.75 4.35 4.33 2jp1A8 LEU 19 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 2jp1A8 LEU 19 HB3 0.01 0.07 0.04 -0.04 1.64 1.71 2jp1A8 LEU 19 HG 0.01 0.02 0.02 -0.04 1.64 1.64 2jp1A8 LEU 19 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2jp1A8 LEU 19 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2jp1A8 PRO 20 HA 0.01 0.03 0.35 -0.51 4.44 4.32 2jp1A8 PRO 20 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.17 2jp1A8 PRO 20 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jp1A8 PRO 20 HG2 0.01 -0.00 0.12 -0.04 2.03 2.11 2jp1A8 PRO 20 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2jp1A8 PRO 20 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2jp1A8 PRO 20 HD3 0.01 0.21 0.29 -0.04 3.65 4.11 2jp1A8 VAL 21 H 0.02 0.19 0.22 -0.55 8.24 8.12 2jp1A8 VAL 21 HA 0.01 0.12 0.81 -0.75 4.13 4.32 2jp1A8 VAL 21 HB 0.02 0.10 -0.06 -0.04 2.12 2.14 2jp1A8 VAL 21 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2jp1A8 VAL 21 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2jp1A8 SER 22 H 0.01 0.16 0.13 -0.55 8.46 8.22 2jp1A8 SER 22 HA 0.01 0.17 0.73 -0.75 4.49 4.64 2jp1A8 SER 22 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 2jp1A8 SER 22 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2jp1A8 ARG 23 H 0.02 -0.02 -0.04 -0.55 8.46 7.86 2jp1A8 ARG 23 HA 0.01 0.13 0.71 -0.75 4.34 4.45 2jp1A8 ARG 23 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2jp1A8 ARG 23 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 2jp1A8 ARG 23 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.57 2jp1A8 ARG 23 HG3 0.01 0.09 -0.28 -0.04 1.67 1.45 2jp1A8 ARG 23 HD2 0.01 -0.04 0.12 -0.04 3.22 3.27 2jp1A8 ARG 23 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2jp1A8 ILE 24 H 0.02 0.13 0.18 -0.55 8.25 8.03 2jp1A8 ILE 24 HA 0.05 0.31 0.81 -0.75 4.18 4.60 2jp1A8 ILE 24 HB 0.04 -0.06 0.11 -0.04 1.89 1.95 2jp1A8 ILE 24 HG12 0.02 0.03 -0.03 -0.04 1.49 1.47 2jp1A8 ILE 24 HG13 0.02 -0.03 0.00 -0.04 1.21 1.16 2jp1A8 ILE 24 HG23 0.11 0.05 -0.08 -0.04 0.93 0.97 2jp1A8 ILE 24 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 2jp1A8 LYS 25 H 0.07 0.32 0.32 -0.55 8.42 8.57 2jp1A8 LYS 25 HA -0.05 0.23 1.10 -0.75 4.32 4.85 2jp1A8 LYS 25 HB2 0.12 -0.04 0.08 -0.04 1.87 1.99 2jp1A8 LYS 25 HB3 -0.06 0.04 0.00 -0.04 1.79 1.72 2jp1A8 LYS 25 HG2 0.14 -0.00 -0.05 -0.04 1.46 1.51 2jp1A8 LYS 25 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 2jp1A8 LYS 25 HD2 0.04 -0.13 -0.67 -0.04 1.69 0.88 2jp1A8 LYS 25 HD3 0.07 0.02 -0.10 -0.04 1.68 1.63 2jp1A8 LYS 25 HE2 0.02 0.00 -0.20 -0.04 2.99 2.77 2jp1A8 LYS 25 HE3 0.03 0.01 -0.16 -0.04 2.99 2.83 2jp1A8 THR 26 H -0.26 0.24 0.20 -0.55 8.28 7.91 2jp1A8 THR 26 HA -0.28 0.43 0.99 -0.75 4.39 4.78 2jp1A8 THR 26 HB -0.15 -0.02 0.12 -0.04 4.32 4.22 2jp1A8 THR 26 HG23 -0.34 -0.01 -0.13 -0.04 1.22 0.70 2jp1A8 TYR 27 H -0.16 0.65 0.35 -0.55 8.29 8.57 2jp1A8 TYR 27 HA -0.08 0.17 0.99 -0.75 4.56 4.89 2jp1A8 TYR 27 HB2 -0.08 -0.03 0.10 -0.04 3.06 3.00 2jp1A8 TYR 27 HB3 -0.06 0.03 -0.02 -0.04 2.98 2.89 2jp1A8 TYR 27 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.99 2jp1A8 TYR 27 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2jp1A8 THR 28 H 0.04 0.21 0.17 -0.55 8.28 8.15 2jp1A8 THR 28 HA -0.04 0.39 1.24 -0.75 4.39 5.23 2jp1A8 THR 28 HB -0.02 0.05 -0.03 -0.04 4.32 4.28 2jp1A8 THR 28 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.93 2jp1A8 ILE 29 H -0.01 0.84 0.40 -0.55 8.25 8.94 2jp1A8 ILE 29 HA 0.01 0.17 1.01 -0.75 4.18 4.62 2jp1A8 ILE 29 HB -0.00 -0.02 0.08 -0.04 1.89 1.91 2jp1A8 ILE 29 HG12 0.00 0.06 -0.07 -0.04 1.49 1.44 2jp1A8 ILE 29 HG13 0.01 -0.06 -0.41 -0.04 1.21 0.71 2jp1A8 ILE 29 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2jp1A8 ILE 29 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 2jp1A8 THR 30 H 0.00 0.21 0.19 -0.55 8.28 8.14 2jp1A8 THR 30 HA 0.00 0.31 1.13 -0.75 4.39 5.08 2jp1A8 THR 30 HB 0.01 0.00 -0.07 -0.04 4.32 4.22 2jp1A8 THR 30 HG23 0.01 -0.01 0.08 -0.04 1.22 1.25 2jp1A8 GLU 31 H 0.00 0.91 0.15 -0.55 8.60 9.12 2jp1A8 GLU 31 HA 0.00 0.11 0.85 -0.75 4.29 4.50 2jp1A8 GLU 31 HB2 -0.00 0.03 -0.16 -0.04 2.09 1.92 2jp1A8 GLU 31 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 2jp1A8 GLU 31 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2jp1A8 GLU 31 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 2jp1A8 GLY 32 H 0.01 0.18 0.07 -0.55 8.43 8.14 2jp1A8 GLY 32 HA2 0.01 0.11 0.41 -0.51 4.01 4.03 2jp1A8 GLY 32 HA3 0.01 0.02 0.66 -0.51 4.01 4.18 2jp1A8 SER 33 H 0.01 0.15 0.29 -0.55 8.46 8.37 2jp1A8 SER 33 HA 0.02 0.19 0.76 -0.75 4.49 4.70 2jp1A8 SER 33 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 2jp1A8 SER 33 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2jp1A8 LEU 34 H 0.01 0.41 -0.11 -0.55 8.37 8.13 2jp1A8 LEU 34 HA 0.00 0.07 0.85 -0.75 4.35 4.52 2jp1A8 LEU 34 HB2 0.00 -0.06 0.10 -0.04 1.64 1.63 2jp1A8 LEU 34 HB3 0.00 0.23 0.25 -0.04 1.64 2.08 2jp1A8 LEU 34 HG 0.00 -0.02 -0.35 -0.04 1.64 1.24 2jp1A8 LEU 34 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 2jp1A8 LEU 34 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2jp1A8 ARG 35 H 0.01 0.57 0.31 -0.55 8.46 8.79 2jp1A8 ARG 35 HA 0.00 0.25 1.15 -0.75 4.34 4.99 2jp1A8 ARG 35 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.76 2jp1A8 ARG 35 HB3 0.01 0.11 0.18 -0.04 1.80 2.06 2jp1A8 ARG 35 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 2jp1A8 ARG 35 HG3 -0.00 -0.03 -0.17 -0.04 1.67 1.43 2jp1A8 ARG 35 HD2 -0.00 0.24 -0.13 -0.04 3.22 3.29 2jp1A8 ARG 35 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2jp1A8 ALA 36 H -0.00 0.78 0.39 -0.55 8.40 9.03 2jp1A8 ALA 36 HA 0.00 0.18 1.16 -0.75 4.34 4.93 2jp1A8 ALA 36 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 2jp1A8 VAL 37 H -0.02 0.77 0.44 -0.55 8.24 8.89 2jp1A8 VAL 37 HA -0.12 0.40 1.22 -0.75 4.13 4.87 2jp1A8 VAL 37 HB -0.09 -0.05 0.05 -0.04 2.12 1.99 2jp1A8 VAL 37 HG13 -0.76 -0.01 -0.21 -0.04 0.97 -0.06 2jp1A8 VAL 37 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.63 2jp1A8 ILE 38 H -0.15 0.71 0.41 -0.55 8.25 8.68 2jp1A8 ILE 38 HA -0.02 0.29 1.11 -0.75 4.18 4.80 2jp1A8 ILE 38 HB 0.05 -0.05 0.21 -0.04 1.89 2.06 2jp1A8 ILE 38 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 2jp1A8 ILE 38 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 2jp1A8 ILE 38 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 2jp1A8 ILE 38 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 2jp1A8 PHE 39 H 0.14 0.89 0.35 -0.55 8.34 9.17 2jp1A8 PHE 39 HA 0.03 0.44 1.18 -0.75 4.62 5.51 2jp1A8 PHE 39 HB2 0.02 -0.07 0.10 -0.04 3.15 3.15 2jp1A8 PHE 39 HB3 0.01 0.02 -0.03 -0.04 3.06 3.03 2jp1A8 PHE 39 HD2 0.00 0.04 -0.18 -0.04 7.28 7.10 2jp1A8 PHE 39 HE2 -0.00 -0.01 -0.14 -0.04 7.38 7.19 2jp1A8 PHE 39 HZ -0.00 -0.00 -0.12 -0.04 7.32 7.16 2jp1A8 ILE 40 H 0.14 0.68 0.29 -0.55 8.25 8.81 2jp1A8 ILE 40 HA 0.09 0.13 0.87 -0.75 4.18 4.52 2jp1A8 ILE 40 HB 0.10 -0.22 0.28 -0.04 1.89 2.00 2jp1A8 ILE 40 HG12 0.18 -0.00 -0.13 -0.04 1.49 1.50 2jp1A8 ILE 40 HG13 0.14 0.01 -0.03 -0.04 1.21 1.29 2jp1A8 ILE 40 HG23 0.06 0.03 -0.08 -0.04 0.93 0.90 2jp1A8 ILE 40 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 2jp1A8 THR 41 H 0.06 0.56 0.41 -0.55 8.28 8.76 2jp1A8 THR 41 HA 0.04 0.22 0.93 -0.75 4.39 4.84 2jp1A8 THR 41 HB 0.02 -0.11 0.07 -0.04 4.32 4.26 2jp1A8 THR 41 HG23 0.05 0.03 -0.27 -0.04 1.22 0.98 2jp1A8 LYS 42 H 0.02 0.20 0.17 -0.55 8.42 8.25 2jp1A8 LYS 42 HA 0.02 0.16 0.49 -0.75 4.32 4.23 2jp1A8 LYS 42 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 2jp1A8 LYS 42 HB3 0.01 0.25 0.22 -0.04 1.79 2.23 2jp1A8 LYS 42 HG2 0.01 0.05 -0.25 -0.04 1.46 1.23 2jp1A8 LYS 42 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 2jp1A8 LYS 42 HD2 0.01 0.08 0.08 -0.04 1.69 1.83 2jp1A8 LYS 42 HD3 0.01 -0.26 0.17 -0.04 1.68 1.56 2jp1A8 LYS 42 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2jp1A8 LYS 42 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2jp1A8 ARG 43 H 0.02 0.01 -0.28 -0.55 8.46 7.65 2jp1A8 ARG 43 HA 0.01 0.22 0.65 -0.75 4.34 4.47 2jp1A8 ARG 43 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 2jp1A8 ARG 43 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 2jp1A8 ARG 43 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.44 2jp1A8 ARG 43 HG3 0.01 0.08 -0.40 -0.04 1.67 1.32 2jp1A8 ARG 43 HD2 0.00 0.00 -0.08 -0.04 3.22 3.11 2jp1A8 ARG 43 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2jp1A8 GLY 44 H 0.02 0.23 -0.52 -0.55 8.43 7.62 2jp1A8 GLY 44 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 2jp1A8 GLY 44 HA3 0.02 0.41 1.06 -0.51 4.01 4.99 2jp1A8 LEU 45 H 0.03 0.36 0.25 -0.55 8.37 8.47 2jp1A8 LEU 45 HA 0.06 0.18 0.92 -0.75 4.35 4.75 2jp1A8 LEU 45 HB2 0.03 0.00 -0.02 -0.04 1.64 1.61 2jp1A8 LEU 45 HB3 0.03 -0.04 0.13 -0.04 1.64 1.72 2jp1A8 LEU 45 HG 0.05 0.01 -0.34 -0.04 1.64 1.32 2jp1A8 LEU 45 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 2jp1A8 LEU 45 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 2jp1A8 LYS 46 H 0.11 0.70 0.45 -0.55 8.42 9.13 2jp1A8 LYS 46 HA 0.08 0.25 1.29 -0.75 4.32 5.17 2jp1A8 LYS 46 HB2 0.06 -0.08 0.06 -0.04 1.87 1.87 2jp1A8 LYS 46 HB3 0.18 0.02 0.14 -0.04 1.79 2.08 2jp1A8 LYS 46 HG2 0.30 -0.06 -0.35 -0.04 1.46 1.31 2jp1A8 LYS 46 HG3 0.08 0.28 -0.06 -0.04 1.46 1.71 2jp1A8 LYS 46 HD2 -0.04 -0.04 -0.15 -0.04 1.69 1.41 2jp1A8 LYS 46 HD3 -0.18 -0.03 -0.11 -0.04 1.68 1.32 2jp1A8 LYS 46 HE2 -0.14 -0.02 -0.18 -0.04 2.99 2.61 2jp1A8 LYS 46 HE3 -0.03 0.02 -0.18 -0.04 2.99 2.76 2jp1A8 VAL 47 H 0.09 0.85 0.47 -0.55 8.24 9.10 2jp1A8 VAL 47 HA 0.09 0.29 1.19 -0.75 4.13 4.95 2jp1A8 VAL 47 HB 0.04 -0.03 -0.04 -0.04 2.12 2.05 2jp1A8 VAL 47 HG13 0.04 -0.01 0.04 -0.04 0.97 1.01 2jp1A8 VAL 47 HG23 0.03 0.01 -0.02 -0.04 0.95 0.92 2jp1A8 CYS 48 H 0.07 0.77 0.48 -0.55 8.50 9.28 2jp1A8 CYS 48 HA 0.09 0.12 0.83 -0.75 4.58 4.87 2jp1A8 CYS 48 HB2 0.34 0.01 -0.17 -0.04 2.97 3.11 2jp1A8 CYS 48 HB3 0.24 -0.04 0.01 -0.04 2.97 3.13 2jp1A8 ALA 49 H 0.05 0.31 0.04 -0.55 8.40 8.24 2jp1A8 ALA 49 HA 0.02 0.16 1.18 -0.75 4.34 4.95 2jp1A8 ALA 49 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 2jp1A8 ASP 50 H 0.01 0.74 0.32 -0.55 8.40 8.93 2jp1A8 ASP 50 HA 0.02 0.15 0.90 -0.75 4.63 4.94 2jp1A8 ASP 50 HB2 0.02 -0.06 -0.05 -0.04 2.71 2.58 2jp1A8 ASP 50 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 2jp1A8 PRO 51 HA -0.00 -0.03 0.49 -0.51 4.44 4.38 2jp1A8 PRO 51 HB2 -0.02 -0.04 -0.12 -0.04 2.28 2.06 2jp1A8 PRO 51 HB3 -0.00 0.15 0.01 -0.04 2.02 2.13 2jp1A8 PRO 51 HG2 -0.01 0.01 -0.07 -0.04 2.03 1.92 2jp1A8 PRO 51 HG3 -0.01 -0.11 -0.53 -0.04 2.03 1.35 2jp1A8 PRO 51 HD2 0.01 0.06 0.16 -0.04 3.68 3.86 2jp1A8 PRO 51 HD3 0.01 0.35 0.01 -0.04 3.65 3.98 2jp1A8 GLN 52 H -0.00 0.06 0.23 -0.55 8.47 8.21 2jp1A8 GLN 52 HA 0.00 0.31 0.47 -0.75 4.36 4.39 2jp1A8 GLN 52 HB2 -0.03 -0.06 -0.05 -0.04 2.15 1.97 2jp1A8 GLN 52 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2jp1A8 GLN 52 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 2jp1A8 GLN 52 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.27 2jp1A8 GLN 52 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 2jp1A8 GLN 52 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2jp1A8 ALA 53 H -0.04 0.27 0.13 -0.55 8.40 8.21 2jp1A8 ALA 53 HA -0.02 0.07 0.33 -0.75 4.34 3.97 2jp1A8 ALA 53 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2jp1A8 THR 54 H -0.17 0.17 0.13 -0.55 8.28 7.85 2jp1A8 THR 54 HA -0.40 0.11 0.60 -0.75 4.39 3.95 2jp1A8 THR 54 HB -1.75 -0.00 0.09 -0.04 4.32 2.62 2jp1A8 THR 54 HG23 -1.11 0.01 0.03 -0.04 1.22 0.10 2jp1A8 TRP 55 H 0.06 0.08 -0.18 -0.55 7.97 7.38 2jp1A8 TRP 55 HA 0.00 0.19 0.87 -0.75 4.62 4.92 2jp1A8 TRP 55 HB2 0.00 -0.03 0.09 -0.04 3.23 3.25 2jp1A8 TRP 55 HB3 0.00 0.06 -0.03 -0.04 3.23 3.23 2jp1A8 TRP 55 HD1 0.00 0.04 -0.02 -0.04 7.22 7.20 2jp1A8 TRP 55 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 2jp1A8 TRP 55 HE3 0.00 -0.01 0.03 -0.04 7.59 7.58 2jp1A8 TRP 55 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 2jp1A8 TRP 55 HZ3 0.00 0.01 0.02 -0.04 7.13 7.12 2jp1A8 TRP 55 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2jp1A8 VAL 56 H 0.11 0.16 0.03 -0.55 8.24 8.00 2jp1A8 VAL 56 HA 0.09 0.25 0.87 -0.75 4.13 4.58 2jp1A8 VAL 56 HB 0.04 0.08 0.03 -0.04 2.12 2.22 2jp1A8 VAL 56 HG13 0.02 0.03 -0.22 -0.04 0.97 0.75 2jp1A8 VAL 56 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 2jp1A8 ARG 57 H 0.05 0.74 0.02 -0.55 8.46 8.72 2jp1A8 ARG 57 HA 0.05 0.14 0.78 -0.75 4.34 4.56 2jp1A8 ARG 57 HB2 0.05 0.02 -0.28 -0.04 1.90 1.65 2jp1A8 ARG 57 HB3 0.04 0.21 -0.18 -0.04 1.80 1.82 2jp1A8 ARG 57 HG2 0.02 -0.25 0.06 -0.04 1.67 1.47 2jp1A8 ARG 57 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 2jp1A8 ARG 57 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2jp1A8 ARG 57 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 2jp1A8 ASP 58 H 0.02 0.13 0.07 -0.55 8.40 8.07 2jp1A8 ASP 58 HA 0.02 0.07 0.44 -0.75 4.63 4.40 2jp1A8 ASP 58 HB2 0.01 -0.05 0.11 -0.04 2.71 2.74 2jp1A8 ASP 58 HB3 0.01 0.02 0.00 -0.04 2.70 2.70 2jp1A8 VAL 59 H 0.02 0.07 -0.16 -0.55 8.24 7.61 2jp1A8 VAL 59 HA 0.01 0.17 0.93 -0.75 4.13 4.49 2jp1A8 VAL 59 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 2jp1A8 VAL 59 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 2jp1A8 VAL 59 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 2jp1A8 VAL 60 H 0.02 0.23 -0.12 -0.55 8.24 7.82 2jp1A8 VAL 60 HA 0.02 0.26 0.16 -0.75 4.13 3.82 2jp1A8 VAL 60 HB 0.02 0.08 -0.19 -0.04 2.12 1.99 2jp1A8 VAL 60 HG13 0.02 0.01 -0.00 -0.04 0.97 0.97 2jp1A8 VAL 60 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.83