============================================================================= 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 -4.689 2.257 -0.479 -99.200 -91.000 PHE 39 1.000 -3.309 -6.373 4.159 -99.200 -91.000 TRP 55 1.040 8.985 -5.576 -7.314 -99.200 -91.000 TRP6 55 1.020 7.145 -4.277 -6.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A14 VAL 1 HA 0.00 0.04 0.20 -0.75 4.13 3.63 2jp1A14 VAL 1 HB 0.00 -0.23 0.06 -0.04 2.12 1.91 2jp1A14 VAL 1 HG13 0.00 0.02 -0.05 -0.04 0.97 0.91 2jp1A14 VAL 1 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2jp1A14 GLY 2 H 0.00 0.16 0.12 -0.55 8.43 8.17 2jp1A14 GLY 2 HA2 0.00 0.06 0.29 -0.51 4.01 3.86 2jp1A14 GLY 2 HA3 0.00 0.23 0.87 -0.51 4.01 4.61 2jp1A14 SER 3 H 0.00 0.04 -0.05 -0.55 8.46 7.91 2jp1A14 SER 3 HA 0.00 0.19 0.59 -0.75 4.49 4.52 2jp1A14 SER 3 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2jp1A14 SER 3 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 2jp1A14 GLU 4 H 0.00 -0.03 -0.04 -0.55 8.60 7.99 2jp1A14 GLU 4 HA 0.00 0.15 0.79 -0.75 4.29 4.48 2jp1A14 GLU 4 HB2 0.01 -0.02 -0.09 -0.04 2.09 1.94 2jp1A14 GLU 4 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 2jp1A14 GLU 4 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 2jp1A14 GLU 4 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2jp1A14 VAL 5 H 0.00 0.20 0.07 -0.55 8.24 7.97 2jp1A14 VAL 5 HA 0.00 0.18 0.63 -0.75 4.13 4.19 2jp1A14 VAL 5 HB 0.00 -0.03 0.09 -0.04 2.12 2.13 2jp1A14 VAL 5 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 2jp1A14 VAL 5 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 2jp1A14 SER 6 H 0.00 0.07 -0.07 -0.55 8.46 7.91 2jp1A14 SER 6 HA 0.01 0.21 0.76 -0.75 4.49 4.71 2jp1A14 SER 6 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2jp1A14 SER 6 HB3 0.00 0.08 -0.12 -0.04 3.93 3.85 2jp1A14 ASP 7 H 0.01 0.23 -0.06 -0.55 8.40 8.03 2jp1A14 ASP 7 HA 0.01 0.20 0.88 -0.75 4.63 4.97 2jp1A14 ASP 7 HB2 0.01 -0.04 -0.10 -0.04 2.71 2.53 2jp1A14 ASP 7 HB3 0.01 0.04 -0.13 -0.04 2.70 2.58 2jp1A14 LYS 8 H 0.01 0.10 0.10 -0.55 8.42 8.08 2jp1A14 LYS 8 HA 0.01 0.15 0.59 -0.75 4.32 4.31 2jp1A14 LYS 8 HB2 0.02 -0.05 0.19 -0.04 1.87 1.98 2jp1A14 LYS 8 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 2jp1A14 LYS 8 HG2 0.01 0.04 -0.01 -0.04 1.46 1.47 2jp1A14 LYS 8 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2jp1A14 LYS 8 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2jp1A14 LYS 8 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2jp1A14 LYS 8 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2jp1A14 LYS 8 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2jp1A14 ARG 9 H 0.02 0.09 0.05 -0.55 8.46 8.06 2jp1A14 ARG 9 HA 0.03 0.26 0.92 -0.75 4.34 4.79 2jp1A14 ARG 9 HB2 0.03 -0.12 0.17 -0.04 1.90 1.94 2jp1A14 ARG 9 HB3 0.04 0.25 0.16 -0.04 1.80 2.22 2jp1A14 ARG 9 HG2 0.04 0.11 0.14 -0.04 1.67 1.92 2jp1A14 ARG 9 HG3 0.03 -0.17 -0.47 -0.04 1.67 1.02 2jp1A14 ARG 9 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 2jp1A14 ARG 9 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.14 2jp1A14 THR 10 H 0.03 0.25 0.17 -0.55 8.28 8.18 2jp1A14 THR 10 HA 0.02 0.18 0.94 -0.75 4.39 4.79 2jp1A14 THR 10 HB 0.02 0.01 0.06 -0.04 4.32 4.37 2jp1A14 THR 10 HG23 0.02 0.03 -0.02 -0.04 1.22 1.20 2jp1A14 CYS 11 H 0.03 0.22 0.27 -0.55 8.50 8.47 2jp1A14 CYS 11 HA 0.06 0.33 1.16 -0.75 4.58 5.37 2jp1A14 CYS 11 HB2 0.03 -0.04 0.08 -0.04 2.97 2.99 2jp1A14 CYS 11 HB3 0.06 0.05 0.06 -0.04 2.97 3.10 2jp1A14 VAL 12 H 0.05 0.64 0.38 -0.55 8.24 8.77 2jp1A14 VAL 12 HA 0.02 0.10 0.67 -0.75 4.13 4.17 2jp1A14 VAL 12 HB 0.03 -0.04 -0.02 -0.04 2.12 2.05 2jp1A14 VAL 12 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2jp1A14 VAL 12 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 2jp1A14 SER 13 H 0.02 0.20 0.20 -0.55 8.46 8.33 2jp1A14 SER 13 HA 0.04 0.19 1.24 -0.75 4.49 5.20 2jp1A14 SER 13 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2jp1A14 SER 13 HB3 0.01 -0.03 0.06 -0.04 3.93 3.94 2jp1A14 LEU 14 H 0.03 0.83 0.31 -0.55 8.37 8.99 2jp1A14 LEU 14 HA 0.01 0.10 0.76 -0.75 4.35 4.47 2jp1A14 LEU 14 HB2 0.02 -0.08 0.12 -0.04 1.64 1.65 2jp1A14 LEU 14 HB3 0.01 0.03 -0.10 -0.04 1.64 1.55 2jp1A14 LEU 14 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 2jp1A14 LEU 14 HD13 0.01 0.02 -0.11 -0.04 0.93 0.82 2jp1A14 LEU 14 HD23 0.03 -0.05 -0.25 -0.04 0.89 0.58 2jp1A14 THR 15 H 0.01 0.17 0.18 -0.55 8.28 8.09 2jp1A14 THR 15 HA 0.01 0.34 1.05 -0.75 4.39 5.04 2jp1A14 THR 15 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2jp1A14 THR 15 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2jp1A14 THR 16 H 0.01 0.36 0.20 -0.55 8.28 8.30 2jp1A14 THR 16 HA 0.01 0.16 0.75 -0.75 4.39 4.56 2jp1A14 THR 16 HB 0.00 -0.04 0.06 -0.04 4.32 4.31 2jp1A14 THR 16 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 2jp1A14 GLN 17 H 0.00 0.12 0.09 -0.55 8.47 8.14 2jp1A14 GLN 17 HA 0.00 0.09 0.61 -0.75 4.36 4.31 2jp1A14 GLN 17 HB2 0.00 0.00 0.13 -0.04 2.15 2.24 2jp1A14 GLN 17 HB3 0.00 -0.03 0.21 -0.04 2.02 2.16 2jp1A14 GLN 17 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2jp1A14 GLN 17 HG3 0.00 0.00 -0.13 -0.04 2.39 2.23 2jp1A14 GLN 17 HE21 0.00 0.05 -0.31 -0.04 6.97 6.68 2jp1A14 GLN 17 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2jp1A14 ARG 18 H 0.01 0.28 0.23 -0.55 8.46 8.43 2jp1A14 ARG 18 HA 0.01 0.14 0.94 -0.75 4.34 4.67 2jp1A14 ARG 18 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 2jp1A14 ARG 18 HB3 0.01 -0.06 -0.23 -0.04 1.80 1.48 2jp1A14 ARG 18 HG2 0.01 0.16 -0.55 -0.04 1.67 1.25 2jp1A14 ARG 18 HG3 0.02 -0.13 -0.56 -0.04 1.67 0.96 2jp1A14 ARG 18 HD2 0.01 -0.12 0.12 -0.04 3.22 3.19 2jp1A14 ARG 18 HD3 0.01 0.07 -0.06 -0.04 3.22 3.20 2jp1A14 LEU 19 H 0.01 0.08 0.11 -0.55 8.37 8.03 2jp1A14 LEU 19 HA 0.01 0.14 0.77 -0.75 4.35 4.51 2jp1A14 LEU 19 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2jp1A14 LEU 19 HB3 0.01 0.08 0.05 -0.04 1.64 1.75 2jp1A14 LEU 19 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2jp1A14 LEU 19 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 2jp1A14 LEU 19 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2jp1A14 PRO 20 HA 0.01 0.13 0.58 -0.51 4.44 4.65 2jp1A14 PRO 20 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.19 2jp1A14 PRO 20 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2jp1A14 PRO 20 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 2jp1A14 PRO 20 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2jp1A14 PRO 20 HD2 0.01 0.02 0.27 -0.04 3.68 3.94 2jp1A14 PRO 20 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 2jp1A14 VAL 21 H 0.02 0.11 0.20 -0.55 8.24 8.02 2jp1A14 VAL 21 HA 0.02 0.14 0.84 -0.75 4.13 4.38 2jp1A14 VAL 21 HB 0.03 -0.11 -0.42 -0.04 2.12 1.58 2jp1A14 VAL 21 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 2jp1A14 VAL 21 HG23 0.03 0.07 -0.20 -0.04 0.95 0.81 2jp1A14 SER 22 H 0.02 0.12 0.11 -0.55 8.46 8.16 2jp1A14 SER 22 HA 0.01 0.16 0.69 -0.75 4.49 4.60 2jp1A14 SER 22 HB2 0.02 -0.06 0.17 -0.04 3.95 4.03 2jp1A14 SER 22 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2jp1A14 ARG 23 H 0.02 0.04 0.11 -0.55 8.46 8.08 2jp1A14 ARG 23 HA 0.02 0.13 0.70 -0.75 4.34 4.44 2jp1A14 ARG 23 HB2 0.02 -0.03 0.07 -0.04 1.90 1.93 2jp1A14 ARG 23 HB3 0.02 0.09 -0.05 -0.04 1.80 1.81 2jp1A14 ARG 23 HG2 0.01 0.02 0.00 -0.04 1.67 1.67 2jp1A14 ARG 23 HG3 0.01 0.04 -0.02 -0.04 1.67 1.67 2jp1A14 ARG 23 HD2 0.01 -0.16 -0.08 -0.04 3.22 2.95 2jp1A14 ARG 23 HD3 0.02 0.01 0.04 -0.04 3.22 3.24 2jp1A14 ILE 24 H 0.04 0.12 0.16 -0.55 8.25 8.01 2jp1A14 ILE 24 HA 0.08 0.32 0.60 -0.75 4.18 4.43 2jp1A14 ILE 24 HB 0.07 -0.05 0.13 -0.04 1.89 2.01 2jp1A14 ILE 24 HG12 0.03 0.02 0.08 -0.04 1.49 1.57 2jp1A14 ILE 24 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 2jp1A14 ILE 24 HG23 0.17 0.03 -0.17 -0.04 0.93 0.92 2jp1A14 ILE 24 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 2jp1A14 LYS 25 H 0.11 0.41 0.37 -0.55 8.42 8.75 2jp1A14 LYS 25 HA 0.01 0.16 0.84 -0.75 4.32 4.58 2jp1A14 LYS 25 HB2 0.19 -0.05 0.14 -0.04 1.87 2.12 2jp1A14 LYS 25 HB3 0.13 0.02 0.03 -0.04 1.79 1.93 2jp1A14 LYS 25 HG2 0.19 -0.01 0.01 -0.04 1.46 1.61 2jp1A14 LYS 25 HG3 0.04 0.01 0.00 -0.04 1.46 1.47 2jp1A14 LYS 25 HD2 0.07 0.05 -0.20 -0.04 1.69 1.57 2jp1A14 LYS 25 HD3 0.09 -0.00 0.04 -0.04 1.68 1.77 2jp1A14 LYS 25 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2jp1A14 LYS 25 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2jp1A14 THR 26 H -0.20 0.22 0.21 -0.55 8.28 7.96 2jp1A14 THR 26 HA -0.26 0.42 1.00 -0.75 4.39 4.80 2jp1A14 THR 26 HB -0.13 -0.03 0.11 -0.04 4.32 4.22 2jp1A14 THR 26 HG23 -0.31 -0.01 -0.13 -0.04 1.22 0.73 2jp1A14 TYR 27 H -0.12 0.66 0.36 -0.55 8.29 8.63 2jp1A14 TYR 27 HA -0.06 0.16 1.01 -0.75 4.56 4.91 2jp1A14 TYR 27 HB2 -0.07 -0.03 0.11 -0.04 3.06 3.03 2jp1A14 TYR 27 HB3 -0.04 0.04 -0.01 -0.04 2.98 2.93 2jp1A14 TYR 27 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.95 2jp1A14 TYR 27 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2jp1A14 THR 28 H 0.03 0.21 0.17 -0.55 8.28 8.14 2jp1A14 THR 28 HA 0.01 0.38 1.24 -0.75 4.39 5.27 2jp1A14 THR 28 HB 0.11 0.02 -0.05 -0.04 4.32 4.35 2jp1A14 THR 28 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.95 2jp1A14 ILE 29 H 0.03 0.78 0.35 -0.55 8.25 8.86 2jp1A14 ILE 29 HA 0.04 0.13 0.87 -0.75 4.18 4.45 2jp1A14 ILE 29 HB 0.00 -0.01 0.11 -0.04 1.89 1.96 2jp1A14 ILE 29 HG12 0.03 0.07 0.02 -0.04 1.49 1.57 2jp1A14 ILE 29 HG13 0.04 -0.06 -0.45 -0.04 1.21 0.70 2jp1A14 ILE 29 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2jp1A14 ILE 29 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2jp1A14 THR 30 H -0.04 0.19 0.14 -0.55 8.28 8.02 2jp1A14 THR 30 HA -0.18 0.30 1.17 -0.75 4.39 4.93 2jp1A14 THR 30 HB -0.66 -0.01 -0.05 -0.04 4.32 3.56 2jp1A14 THR 30 HG23 -0.37 -0.01 0.01 -0.04 1.22 0.81 2jp1A14 GLU 31 H -0.17 0.81 0.20 -0.55 8.60 8.90 2jp1A14 GLU 31 HA -0.12 0.12 0.83 -0.75 4.29 4.36 2jp1A14 GLU 31 HB2 -0.06 0.05 -0.12 -0.04 2.09 1.91 2jp1A14 GLU 31 HB3 -0.07 0.01 0.12 -0.04 1.99 2.01 2jp1A14 GLU 31 HG2 -0.04 0.00 0.00 -0.04 2.34 2.26 2jp1A14 GLU 31 HG3 -0.06 -0.06 -0.09 -0.04 2.34 2.09 2jp1A14 GLY 32 H -0.14 0.34 0.14 -0.55 8.43 8.23 2jp1A14 GLY 32 HA2 -0.11 0.01 0.31 -0.51 4.01 3.72 2jp1A14 GLY 32 HA3 -0.08 0.03 0.43 -0.51 4.01 3.88 2jp1A14 SER 33 H -0.08 0.25 0.43 -0.55 8.46 8.51 2jp1A14 SER 33 HA -0.12 0.21 0.99 -0.75 4.49 4.82 2jp1A14 SER 33 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 2jp1A14 SER 33 HB3 -0.04 -0.04 0.15 -0.04 3.93 3.96 2jp1A14 LEU 34 H -0.10 0.53 0.19 -0.55 8.37 8.45 2jp1A14 LEU 34 HA -0.03 0.19 1.36 -0.75 4.35 5.11 2jp1A14 LEU 34 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 2jp1A14 LEU 34 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 2jp1A14 LEU 34 HG -0.04 -0.02 -0.05 -0.04 1.64 1.48 2jp1A14 LEU 34 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2jp1A14 LEU 34 HD23 -0.05 0.04 0.16 -0.04 0.89 1.00 2jp1A14 ARG 35 H -0.00 0.77 0.37 -0.55 8.46 9.05 2jp1A14 ARG 35 HA -0.04 0.23 1.15 -0.75 4.34 4.92 2jp1A14 ARG 35 HB2 0.09 0.10 0.24 -0.04 1.90 2.29 2jp1A14 ARG 35 HB3 0.12 -0.04 -0.04 -0.04 1.80 1.80 2jp1A14 ARG 35 HG2 0.44 -0.05 -0.05 -0.04 1.67 1.98 2jp1A14 ARG 35 HG3 -0.03 -0.05 -0.10 -0.04 1.67 1.45 2jp1A14 ARG 35 HD2 0.07 0.07 -0.11 -0.04 3.22 3.21 2jp1A14 ARG 35 HD3 -0.06 -0.18 -0.40 -0.04 3.22 2.54 2jp1A14 ALA 36 H -0.01 0.85 0.38 -0.55 8.40 9.08 2jp1A14 ALA 36 HA 0.01 0.22 1.15 -0.75 4.34 4.97 2jp1A14 ALA 36 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 2jp1A14 VAL 37 H 0.01 0.80 0.43 -0.55 8.24 8.94 2jp1A14 VAL 37 HA -0.08 0.41 1.27 -0.75 4.13 4.97 2jp1A14 VAL 37 HB -0.04 -0.05 0.05 -0.04 2.12 2.04 2jp1A14 VAL 37 HG13 -0.65 -0.01 -0.18 -0.04 0.97 0.09 2jp1A14 VAL 37 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.69 2jp1A14 ILE 38 H -0.14 0.69 0.43 -0.55 8.25 8.68 2jp1A14 ILE 38 HA -0.01 0.30 1.22 -0.75 4.18 4.93 2jp1A14 ILE 38 HB 0.05 -0.04 0.18 -0.04 1.89 2.04 2jp1A14 ILE 38 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 2jp1A14 ILE 38 HG13 -0.01 -0.04 -0.32 -0.04 1.21 0.80 2jp1A14 ILE 38 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2jp1A14 ILE 38 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 2jp1A14 PHE 39 H 0.16 0.80 0.33 -0.55 8.34 9.07 2jp1A14 PHE 39 HA 0.07 0.51 1.13 -0.75 4.62 5.57 2jp1A14 PHE 39 HB2 0.03 -0.08 0.05 -0.04 3.15 3.11 2jp1A14 PHE 39 HB3 0.03 0.02 -0.07 -0.04 3.06 3.00 2jp1A14 PHE 39 HD2 0.02 0.05 -0.20 -0.04 7.28 7.11 2jp1A14 PHE 39 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 2jp1A14 PHE 39 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.17 2jp1A14 ILE 40 H 0.18 0.51 0.19 -0.55 8.25 8.57 2jp1A14 ILE 40 HA 0.10 0.22 1.07 -0.75 4.18 4.81 2jp1A14 ILE 40 HB 0.13 -0.13 0.25 -0.04 1.89 2.09 2jp1A14 ILE 40 HG12 0.21 -0.02 -0.13 -0.04 1.49 1.51 2jp1A14 ILE 40 HG13 0.09 0.01 -0.02 -0.04 1.21 1.25 2jp1A14 ILE 40 HG23 0.06 0.03 -0.03 -0.04 0.93 0.95 2jp1A14 ILE 40 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 2jp1A14 THR 41 H 0.07 0.74 0.31 -0.55 8.28 8.85 2jp1A14 THR 41 HA 0.06 0.23 0.79 -0.75 4.39 4.72 2jp1A14 THR 41 HB 0.03 -0.10 0.08 -0.04 4.32 4.28 2jp1A14 THR 41 HG23 0.07 0.05 -0.31 -0.04 1.22 0.98 2jp1A14 LYS 42 H 0.02 0.22 0.15 -0.55 8.42 8.26 2jp1A14 LYS 42 HA 0.02 -0.02 0.67 -0.75 4.32 4.24 2jp1A14 LYS 42 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 2jp1A14 LYS 42 HB3 0.02 0.38 0.24 -0.04 1.79 2.39 2jp1A14 LYS 42 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2jp1A14 LYS 42 HG3 0.01 -0.08 0.11 -0.04 1.46 1.46 2jp1A14 LYS 42 HD2 0.01 0.08 -0.56 -0.04 1.69 1.18 2jp1A14 LYS 42 HD3 0.01 0.02 -0.14 -0.04 1.68 1.52 2jp1A14 LYS 42 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2jp1A14 LYS 42 HE3 0.00 0.01 -0.07 -0.04 2.99 2.90 2jp1A14 ARG 43 H 0.02 -0.02 -0.34 -0.55 8.46 7.56 2jp1A14 ARG 43 HA 0.01 0.16 0.55 -0.75 4.34 4.31 2jp1A14 ARG 43 HB2 0.01 -0.03 -0.01 -0.04 1.90 1.83 2jp1A14 ARG 43 HB3 0.02 -0.01 -0.11 -0.04 1.80 1.65 2jp1A14 ARG 43 HG2 0.01 0.07 -0.10 -0.04 1.67 1.61 2jp1A14 ARG 43 HG3 0.01 0.01 0.03 -0.04 1.67 1.67 2jp1A14 ARG 43 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 2jp1A14 ARG 43 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 2jp1A14 GLY 44 H 0.03 0.04 -0.58 -0.55 8.43 7.38 2jp1A14 GLY 44 HA2 0.02 0.06 0.25 -0.51 4.01 3.84 2jp1A14 GLY 44 HA3 0.02 0.21 1.02 -0.51 4.01 4.75 2jp1A14 LEU 45 H 0.03 0.46 0.22 -0.55 8.37 8.53 2jp1A14 LEU 45 HA 0.05 0.21 0.97 -0.75 4.35 4.83 2jp1A14 LEU 45 HB2 0.02 0.01 -0.02 -0.04 1.64 1.61 2jp1A14 LEU 45 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2jp1A14 LEU 45 HG 0.04 0.01 -0.20 -0.04 1.64 1.45 2jp1A14 LEU 45 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2jp1A14 LEU 45 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2jp1A14 LYS 46 H 0.10 0.51 0.41 -0.55 8.42 8.89 2jp1A14 LYS 46 HA 0.08 0.19 0.76 -0.75 4.32 4.59 2jp1A14 LYS 46 HB2 0.07 -0.02 0.01 -0.04 1.87 1.89 2jp1A14 LYS 46 HB3 0.19 0.00 0.08 -0.04 1.79 2.02 2jp1A14 LYS 46 HG2 0.20 -0.00 -0.28 -0.04 1.46 1.34 2jp1A14 LYS 46 HG3 0.07 0.12 -0.23 -0.04 1.46 1.37 2jp1A14 LYS 46 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.48 2jp1A14 LYS 46 HD3 -0.08 -0.03 -0.13 -0.04 1.68 1.41 2jp1A14 LYS 46 HE2 -0.01 0.01 -0.16 -0.04 2.99 2.79 2jp1A14 LYS 46 HE3 0.01 -0.02 -0.21 -0.04 2.99 2.72 2jp1A14 VAL 47 H 0.09 0.77 0.42 -0.55 8.24 8.97 2jp1A14 VAL 47 HA 0.09 0.29 1.29 -0.75 4.13 5.06 2jp1A14 VAL 47 HB 0.04 -0.05 -0.08 -0.04 2.12 1.99 2jp1A14 VAL 47 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 2jp1A14 VAL 47 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 2jp1A14 CYS 48 H 0.09 0.94 0.50 -0.55 8.50 9.48 2jp1A14 CYS 48 HA 0.10 0.22 1.02 -0.75 4.58 5.17 2jp1A14 CYS 48 HB2 0.25 -0.03 0.04 -0.04 2.97 3.19 2jp1A14 CYS 48 HB3 0.16 0.05 -0.10 -0.04 2.97 3.03 2jp1A14 ALA 49 H 0.06 0.54 0.21 -0.55 8.40 8.66 2jp1A14 ALA 49 HA 0.03 0.19 1.18 -0.75 4.34 4.99 2jp1A14 ALA 49 HB3 0.03 -0.04 0.12 -0.04 1.41 1.47 2jp1A14 ASP 50 H 0.04 0.72 0.26 -0.55 8.40 8.86 2jp1A14 ASP 50 HA 0.04 0.22 0.94 -0.75 4.63 5.08 2jp1A14 ASP 50 HB2 0.07 -0.03 -0.05 -0.04 2.71 2.65 2jp1A14 ASP 50 HB3 0.07 0.01 0.20 -0.04 2.70 2.95 2jp1A14 PRO 51 HA 0.00 0.01 1.01 -0.51 4.44 4.95 2jp1A14 PRO 51 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2jp1A14 PRO 51 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 2jp1A14 PRO 51 HG2 0.01 0.11 0.13 -0.04 2.03 2.24 2jp1A14 PRO 51 HG3 0.01 -0.04 0.03 -0.04 2.03 1.99 2jp1A14 PRO 51 HD2 0.03 0.19 0.32 -0.04 3.68 4.17 2jp1A14 PRO 51 HD3 0.03 0.15 -0.10 -0.04 3.65 3.68 2jp1A14 GLN 52 H -0.00 0.76 0.39 -0.55 8.47 9.07 2jp1A14 GLN 52 HA 0.00 0.04 0.30 -0.75 4.36 3.95 2jp1A14 GLN 52 HB2 0.01 0.24 -0.38 -0.04 2.15 1.99 2jp1A14 GLN 52 HB3 0.01 -0.12 0.09 -0.04 2.02 1.96 2jp1A14 GLN 52 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2jp1A14 GLN 52 HG3 -0.00 -0.10 -0.12 -0.04 2.39 2.12 2jp1A14 GLN 52 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 2jp1A14 GLN 52 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2jp1A14 ALA 53 H 0.02 0.10 0.06 -0.55 8.40 8.03 2jp1A14 ALA 53 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 2jp1A14 ALA 53 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2jp1A14 THR 54 H 0.07 0.62 0.14 -0.55 8.28 8.57 2jp1A14 THR 54 HA 0.07 0.20 0.77 -0.75 4.39 4.67 2jp1A14 THR 54 HB 0.10 -0.01 0.05 -0.04 4.32 4.42 2jp1A14 THR 54 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.16 2jp1A14 TRP 55 H 0.26 0.14 0.04 -0.55 7.97 7.85 2jp1A14 TRP 55 HA 0.00 0.07 0.33 -0.75 4.62 4.27 2jp1A14 TRP 55 HB2 0.00 -0.01 0.02 -0.04 3.23 3.20 2jp1A14 TRP 55 HB3 0.00 0.01 0.07 -0.04 3.23 3.27 2jp1A14 TRP 55 HD1 0.00 0.02 -0.03 -0.04 7.22 7.17 2jp1A14 TRP 55 HE1 -0.00 0.00 -0.10 -0.04 10.20 10.06 2jp1A14 TRP 55 HE3 -0.00 0.01 -0.09 -0.04 7.59 7.47 2jp1A14 TRP 55 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.32 2jp1A14 TRP 55 HZ3 -0.01 -0.01 -0.12 -0.04 7.13 6.95 2jp1A14 TRP 55 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.07 2jp1A14 VAL 56 H 0.14 0.23 0.23 -0.55 8.24 8.29 2jp1A14 VAL 56 HA -0.22 0.25 0.98 -0.75 4.13 4.38 2jp1A14 VAL 56 HB -0.02 0.03 -0.10 -0.04 2.12 1.99 2jp1A14 VAL 56 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 2jp1A14 VAL 56 HG23 -0.06 -0.03 -0.11 -0.04 0.95 0.71 2jp1A14 ARG 57 H -0.30 0.84 0.08 -0.55 8.46 8.53 2jp1A14 ARG 57 HA -0.12 0.06 0.70 -0.75 4.34 4.22 2jp1A14 ARG 57 HB2 -0.49 0.11 -0.27 -0.04 1.90 1.21 2jp1A14 ARG 57 HB3 -0.60 -0.01 -0.04 -0.04 1.80 1.11 2jp1A14 ARG 57 HG2 -0.12 -0.07 -0.19 -0.04 1.67 1.24 2jp1A14 ARG 57 HG3 -0.02 0.00 -0.00 -0.04 1.67 1.60 2jp1A14 ARG 57 HD2 0.26 0.03 -0.07 -0.04 3.22 3.40 2jp1A14 ARG 57 HD3 -0.15 -0.01 -0.08 -0.04 3.22 2.93 2jp1A14 ASP 58 H -0.07 0.21 0.09 -0.55 8.40 8.09 2jp1A14 ASP 58 HA -0.08 0.07 0.70 -0.75 4.63 4.56 2jp1A14 ASP 58 HB2 -0.05 0.02 0.07 -0.04 2.71 2.70 2jp1A14 ASP 58 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 2jp1A14 VAL 59 H -0.04 0.01 -0.08 -0.55 8.24 7.57 2jp1A14 VAL 59 HA -0.02 0.15 0.34 -0.75 4.13 3.84 2jp1A14 VAL 59 HB -0.00 0.04 0.17 -0.04 2.12 2.29 2jp1A14 VAL 59 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2jp1A14 VAL 59 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.83 2jp1A14 VAL 60 H -0.06 0.07 -1.13 -0.55 8.24 6.56 2jp1A14 VAL 60 HA -0.03 0.14 0.34 -0.75 4.13 3.83 2jp1A14 VAL 60 HB -0.07 -0.06 0.10 -0.04 2.12 2.05 2jp1A14 VAL 60 HG13 -0.04 0.05 0.12 -0.04 0.97 1.05 2jp1A14 VAL 60 HG23 -0.12 0.05 -0.11 -0.04 0.95 0.73