============================================================================= 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 -4.181 1.913 -0.863 -99.200 -91.000 PHE 39 1.000 -3.279 -6.493 5.201 -99.200 -91.000 TRP 55 1.040 13.245 -11.716 -8.482 -99.200 -91.000 TRP6 55 1.020 15.591 -11.782 -8.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A3 VAL 1 HA 0.00 -0.00 0.18 -0.75 4.13 3.56 2jp1A3 VAL 1 HB 0.00 -0.17 0.14 -0.04 2.12 2.04 2jp1A3 VAL 1 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2jp1A3 VAL 1 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2jp1A3 GLY 2 H 0.00 0.09 0.11 -0.55 8.43 8.09 2jp1A3 GLY 2 HA2 0.00 0.00 0.29 -0.51 4.01 3.79 2jp1A3 GLY 2 HA3 0.00 0.17 0.69 -0.51 4.01 4.37 2jp1A3 SER 3 H 0.00 -0.01 0.04 -0.55 8.46 7.95 2jp1A3 SER 3 HA 0.00 0.20 0.75 -0.75 4.49 4.69 2jp1A3 SER 3 HB2 0.00 0.03 -0.06 -0.04 3.95 3.88 2jp1A3 SER 3 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 2jp1A3 GLU 4 H 0.00 0.37 0.19 -0.55 8.60 8.62 2jp1A3 GLU 4 HA 0.00 0.04 0.50 -0.75 4.29 4.07 2jp1A3 GLU 4 HB2 0.00 0.09 -0.26 -0.04 2.09 1.87 2jp1A3 GLU 4 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 2jp1A3 GLU 4 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 2jp1A3 GLU 4 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2jp1A3 VAL 5 H 0.00 0.09 0.06 -0.55 8.24 7.84 2jp1A3 VAL 5 HA -0.00 -0.04 0.38 -0.75 4.13 3.71 2jp1A3 VAL 5 HB -0.00 0.22 0.18 -0.04 2.12 2.47 2jp1A3 VAL 5 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 2jp1A3 VAL 5 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.78 2jp1A3 SER 6 H -0.00 0.12 0.08 -0.55 8.46 8.10 2jp1A3 SER 6 HA 0.00 0.19 0.86 -0.75 4.49 4.79 2jp1A3 SER 6 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 2jp1A3 SER 6 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2jp1A3 ASP 7 H 0.00 0.31 0.08 -0.55 8.40 8.24 2jp1A3 ASP 7 HA -0.00 0.13 0.57 -0.75 4.63 4.57 2jp1A3 ASP 7 HB2 -0.00 0.01 -0.35 -0.04 2.71 2.33 2jp1A3 ASP 7 HB3 -0.00 0.12 -0.16 -0.04 2.70 2.62 2jp1A3 LYS 8 H -0.00 0.15 0.11 -0.55 8.42 8.12 2jp1A3 LYS 8 HA -0.00 0.04 0.73 -0.75 4.32 4.33 2jp1A3 LYS 8 HB2 -0.01 -0.00 0.19 -0.04 1.87 2.01 2jp1A3 LYS 8 HB3 -0.01 0.07 0.07 -0.04 1.79 1.88 2jp1A3 LYS 8 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.44 2jp1A3 LYS 8 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.38 2jp1A3 LYS 8 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 2jp1A3 LYS 8 HD3 -0.02 0.07 0.03 -0.04 1.68 1.72 2jp1A3 LYS 8 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jp1A3 LYS 8 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jp1A3 ARG 9 H 0.00 0.12 0.30 -0.55 8.46 8.33 2jp1A3 ARG 9 HA 0.02 0.65 0.75 -0.75 4.34 5.00 2jp1A3 ARG 9 HB2 0.02 0.08 0.30 -0.04 1.90 2.26 2jp1A3 ARG 9 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.74 2jp1A3 ARG 9 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 2jp1A3 ARG 9 HG3 0.00 -0.06 -0.30 -0.04 1.67 1.28 2jp1A3 ARG 9 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2jp1A3 ARG 9 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 2jp1A3 THR 10 H 0.02 0.24 0.31 -0.55 8.28 8.30 2jp1A3 THR 10 HA 0.01 0.23 1.03 -0.75 4.39 4.90 2jp1A3 THR 10 HB 0.01 0.07 0.08 -0.04 4.32 4.44 2jp1A3 THR 10 HG23 0.01 0.05 -0.00 -0.04 1.22 1.23 2jp1A3 CYS 11 H 0.02 0.27 0.26 -0.55 8.50 8.50 2jp1A3 CYS 11 HA 0.05 0.29 1.19 -0.75 4.58 5.37 2jp1A3 CYS 11 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 2jp1A3 CYS 11 HB3 0.03 0.04 0.05 -0.04 2.97 3.05 2jp1A3 VAL 12 H 0.05 0.60 0.38 -0.55 8.24 8.71 2jp1A3 VAL 12 HA 0.01 0.11 0.72 -0.75 4.13 4.22 2jp1A3 VAL 12 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 2jp1A3 VAL 12 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 2jp1A3 VAL 12 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 2jp1A3 SER 13 H 0.00 0.21 0.19 -0.55 8.46 8.32 2jp1A3 SER 13 HA 0.02 0.25 1.29 -0.75 4.49 5.30 2jp1A3 SER 13 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.93 2jp1A3 SER 13 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.82 2jp1A3 LEU 14 H 0.02 0.89 0.39 -0.55 8.37 9.13 2jp1A3 LEU 14 HA 0.01 0.11 0.77 -0.75 4.35 4.49 2jp1A3 LEU 14 HB2 0.02 -0.10 0.21 -0.04 1.64 1.73 2jp1A3 LEU 14 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2jp1A3 LEU 14 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 2jp1A3 LEU 14 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 2jp1A3 LEU 14 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2jp1A3 THR 15 H 0.01 0.19 0.19 -0.55 8.28 8.12 2jp1A3 THR 15 HA 0.01 0.32 1.04 -0.75 4.39 5.01 2jp1A3 THR 15 HB 0.00 -0.01 0.03 -0.04 4.32 4.30 2jp1A3 THR 15 HG23 0.00 0.04 -0.08 -0.04 1.22 1.15 2jp1A3 THR 16 H 0.01 0.45 0.28 -0.55 8.28 8.47 2jp1A3 THR 16 HA 0.00 0.09 0.13 -0.75 4.39 3.86 2jp1A3 THR 16 HB 0.01 0.14 0.09 -0.04 4.32 4.51 2jp1A3 THR 16 HG23 0.01 -0.00 -0.25 -0.04 1.22 0.94 2jp1A3 GLN 17 H 0.00 0.15 0.04 -0.55 8.47 8.12 2jp1A3 GLN 17 HA 0.01 0.19 0.50 -0.75 4.36 4.30 2jp1A3 GLN 17 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 2jp1A3 GLN 17 HB3 0.00 -0.03 0.20 -0.04 2.02 2.15 2jp1A3 GLN 17 HG2 0.00 -0.05 -0.01 -0.04 2.40 2.31 2jp1A3 GLN 17 HG3 0.01 0.01 -0.20 -0.04 2.39 2.17 2jp1A3 GLN 17 HE21 0.01 0.38 -0.03 -0.04 6.97 7.28 2jp1A3 GLN 17 HE22 0.01 0.02 0.09 -0.04 7.69 7.77 2jp1A3 ARG 18 H 0.01 0.44 0.36 -0.55 8.46 8.71 2jp1A3 ARG 18 HA 0.01 0.11 0.85 -0.75 4.34 4.56 2jp1A3 ARG 18 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2jp1A3 ARG 18 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2jp1A3 ARG 18 HG2 0.01 -0.00 -0.14 -0.04 1.67 1.49 2jp1A3 ARG 18 HG3 0.01 0.10 -0.22 -0.04 1.67 1.52 2jp1A3 ARG 18 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.08 2jp1A3 ARG 18 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2jp1A3 LEU 19 H 0.01 0.07 0.10 -0.55 8.37 8.01 2jp1A3 LEU 19 HA 0.01 0.13 0.36 -0.75 4.35 4.09 2jp1A3 LEU 19 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 2jp1A3 LEU 19 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 2jp1A3 LEU 19 HG 0.01 -0.01 0.03 -0.04 1.64 1.62 2jp1A3 LEU 19 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2jp1A3 LEU 19 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 2jp1A3 PRO 20 HA 0.02 -0.05 0.42 -0.51 4.44 4.31 2jp1A3 PRO 20 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 2jp1A3 PRO 20 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 2jp1A3 PRO 20 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2jp1A3 PRO 20 HG3 0.01 0.11 0.16 -0.04 2.03 2.27 2jp1A3 PRO 20 HD2 0.01 0.03 0.20 -0.04 3.68 3.87 2jp1A3 PRO 20 HD3 0.01 0.25 0.28 -0.04 3.65 4.15 2jp1A3 VAL 21 H 0.02 0.13 0.07 -0.55 8.24 7.91 2jp1A3 VAL 21 HA 0.02 0.14 0.87 -0.75 4.13 4.41 2jp1A3 VAL 21 HB 0.04 0.01 -0.11 -0.04 2.12 2.02 2jp1A3 VAL 21 HG13 0.04 -0.03 -0.01 -0.04 0.97 0.93 2jp1A3 VAL 21 HG23 0.03 0.03 -0.13 -0.04 0.95 0.84 2jp1A3 SER 22 H 0.02 0.13 0.09 -0.55 8.46 8.15 2jp1A3 SER 22 HA 0.01 0.06 0.34 -0.75 4.49 4.15 2jp1A3 SER 22 HB2 0.02 -0.07 0.16 -0.04 3.95 4.02 2jp1A3 SER 22 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 2jp1A3 ARG 23 H 0.02 0.04 -0.01 -0.55 8.46 7.96 2jp1A3 ARG 23 HA 0.02 0.15 0.71 -0.75 4.34 4.47 2jp1A3 ARG 23 HB2 0.01 -0.02 0.01 -0.04 1.90 1.87 2jp1A3 ARG 23 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 2jp1A3 ARG 23 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2jp1A3 ARG 23 HG3 0.01 0.19 -0.24 -0.04 1.67 1.59 2jp1A3 ARG 23 HD2 0.01 -0.08 0.14 -0.04 3.22 3.25 2jp1A3 ARG 23 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2jp1A3 ILE 24 H 0.03 0.11 0.15 -0.55 8.25 7.99 2jp1A3 ILE 24 HA 0.06 0.35 0.81 -0.75 4.18 4.64 2jp1A3 ILE 24 HB 0.05 -0.06 0.17 -0.04 1.89 2.01 2jp1A3 ILE 24 HG12 0.03 -0.02 0.10 -0.04 1.49 1.56 2jp1A3 ILE 24 HG13 0.04 -0.03 0.04 -0.04 1.21 1.22 2jp1A3 ILE 24 HG23 0.13 0.03 -0.14 -0.04 0.93 0.91 2jp1A3 ILE 24 HD13 0.04 0.02 0.03 -0.04 0.88 0.92 2jp1A3 LYS 25 H 0.07 0.35 0.32 -0.55 8.42 8.61 2jp1A3 LYS 25 HA -0.05 0.17 0.96 -0.75 4.32 4.63 2jp1A3 LYS 25 HB2 0.17 -0.02 0.11 -0.04 1.87 2.09 2jp1A3 LYS 25 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 2jp1A3 LYS 25 HG2 0.17 -0.01 -0.02 -0.04 1.46 1.56 2jp1A3 LYS 25 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 2jp1A3 LYS 25 HD2 0.04 -0.04 -0.56 -0.04 1.69 1.09 2jp1A3 LYS 25 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 2jp1A3 LYS 25 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2jp1A3 LYS 25 HE3 0.04 -0.09 -0.04 -0.04 2.99 2.86 2jp1A3 THR 26 H -0.26 0.21 0.21 -0.55 8.28 7.88 2jp1A3 THR 26 HA -0.23 0.48 1.05 -0.75 4.39 4.94 2jp1A3 THR 26 HB -0.29 -0.01 -0.03 -0.04 4.32 3.95 2jp1A3 THR 26 HG23 -0.08 0.01 -0.20 -0.04 1.22 0.91 2jp1A3 TYR 27 H -0.10 0.58 0.34 -0.55 8.29 8.56 2jp1A3 TYR 27 HA -0.07 0.18 1.10 -0.75 4.56 5.01 2jp1A3 TYR 27 HB2 -0.07 -0.02 0.11 -0.04 3.06 3.04 2jp1A3 TYR 27 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.92 2jp1A3 TYR 27 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 2jp1A3 TYR 27 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2jp1A3 THR 28 H 0.03 0.21 0.20 -0.55 8.28 8.17 2jp1A3 THR 28 HA -0.03 0.46 1.20 -0.75 4.39 5.28 2jp1A3 THR 28 HB -0.02 -0.02 -0.04 -0.04 4.32 4.21 2jp1A3 THR 28 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.92 2jp1A3 ILE 29 H 0.00 0.76 0.38 -0.55 8.25 8.83 2jp1A3 ILE 29 HA 0.02 0.17 1.02 -0.75 4.18 4.63 2jp1A3 ILE 29 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 2jp1A3 ILE 29 HG12 0.02 0.07 -0.05 -0.04 1.49 1.50 2jp1A3 ILE 29 HG13 0.03 -0.06 -0.47 -0.04 1.21 0.67 2jp1A3 ILE 29 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2jp1A3 ILE 29 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 2jp1A3 THR 30 H 0.01 0.22 0.16 -0.55 8.28 8.13 2jp1A3 THR 30 HA 0.01 0.51 1.25 -0.75 4.39 5.41 2jp1A3 THR 30 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2jp1A3 THR 30 HG23 0.02 -0.00 0.11 -0.04 1.22 1.30 2jp1A3 GLU 31 H 0.01 0.47 0.21 -0.55 8.60 8.74 2jp1A3 GLU 31 HA 0.01 0.21 0.88 -0.75 4.29 4.64 2jp1A3 GLU 31 HB2 0.01 0.06 -0.23 -0.04 2.09 1.89 2jp1A3 GLU 31 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 2jp1A3 GLU 31 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 2jp1A3 GLU 31 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.13 2jp1A3 GLY 32 H 0.02 0.28 0.01 -0.55 8.43 8.19 2jp1A3 GLY 32 HA2 0.02 0.07 0.38 -0.51 4.01 3.96 2jp1A3 GLY 32 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 2jp1A3 SER 33 H 0.01 0.64 0.26 -0.55 8.46 8.82 2jp1A3 SER 33 HA 0.02 0.09 0.60 -0.75 4.49 4.45 2jp1A3 SER 33 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 2jp1A3 SER 33 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.03 2jp1A3 LEU 34 H 0.01 0.19 0.11 -0.55 8.37 8.14 2jp1A3 LEU 34 HA 0.00 0.15 1.24 -0.75 4.35 4.98 2jp1A3 LEU 34 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 2jp1A3 LEU 34 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.52 2jp1A3 LEU 34 HG 0.01 0.02 -0.32 -0.04 1.64 1.30 2jp1A3 LEU 34 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2jp1A3 LEU 34 HD23 0.01 -0.06 0.17 -0.04 0.89 0.96 2jp1A3 ARG 35 H 0.00 0.83 0.35 -0.55 8.46 9.09 2jp1A3 ARG 35 HA 0.01 0.21 0.96 -0.75 4.34 4.77 2jp1A3 ARG 35 HB2 0.00 0.09 0.27 -0.04 1.90 2.22 2jp1A3 ARG 35 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 2jp1A3 ARG 35 HG2 0.01 -0.14 -0.07 -0.04 1.67 1.42 2jp1A3 ARG 35 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 2jp1A3 ARG 35 HD2 0.02 0.06 0.00 -0.04 3.22 3.25 2jp1A3 ARG 35 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.12 2jp1A3 ALA 36 H 0.00 0.82 0.30 -0.55 8.40 8.97 2jp1A3 ALA 36 HA 0.01 0.28 1.17 -0.75 4.34 5.04 2jp1A3 ALA 36 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 2jp1A3 VAL 37 H -0.01 0.84 0.43 -0.55 8.24 8.95 2jp1A3 VAL 37 HA -0.11 0.44 1.24 -0.75 4.13 4.94 2jp1A3 VAL 37 HB -0.10 -0.05 0.09 -0.04 2.12 2.02 2jp1A3 VAL 37 HG13 -0.75 -0.01 -0.22 -0.04 0.97 -0.05 2jp1A3 VAL 37 HG23 -0.07 -0.00 -0.22 -0.04 0.95 0.61 2jp1A3 ILE 38 H -0.11 0.68 0.40 -0.55 8.25 8.67 2jp1A3 ILE 38 HA 0.01 0.25 1.11 -0.75 4.18 4.79 2jp1A3 ILE 38 HB 0.07 -0.05 0.22 -0.04 1.89 2.09 2jp1A3 ILE 38 HG12 0.02 0.05 -0.02 -0.04 1.49 1.49 2jp1A3 ILE 38 HG13 0.00 -0.04 -0.22 -0.04 1.21 0.91 2jp1A3 ILE 38 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.78 2jp1A3 ILE 38 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 2jp1A3 PHE 39 H 0.19 0.88 0.39 -0.55 8.34 9.25 2jp1A3 PHE 39 HA 0.04 0.31 1.10 -0.75 4.62 5.31 2jp1A3 PHE 39 HB2 0.02 -0.06 0.16 -0.04 3.15 3.24 2jp1A3 PHE 39 HB3 0.02 0.01 -0.06 -0.04 3.06 2.98 2jp1A3 PHE 39 HD2 0.01 0.05 -0.23 -0.04 7.28 7.08 2jp1A3 PHE 39 HE2 0.00 -0.00 -0.16 -0.04 7.38 7.18 2jp1A3 PHE 39 HZ 0.00 -0.00 -0.12 -0.04 7.32 7.15 2jp1A3 ILE 40 H 0.13 0.86 0.32 -0.55 8.25 9.02 2jp1A3 ILE 40 HA 0.10 0.16 0.92 -0.75 4.18 4.60 2jp1A3 ILE 40 HB 0.12 -0.19 0.33 -0.04 1.89 2.10 2jp1A3 ILE 40 HG12 0.20 0.05 -0.14 -0.04 1.49 1.56 2jp1A3 ILE 40 HG13 0.16 -0.02 -0.03 -0.04 1.21 1.28 2jp1A3 ILE 40 HG23 0.07 0.02 -0.05 -0.04 0.93 0.92 2jp1A3 ILE 40 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 2jp1A3 THR 41 H 0.07 0.56 0.37 -0.55 8.28 8.73 2jp1A3 THR 41 HA 0.05 0.22 0.94 -0.75 4.39 4.85 2jp1A3 THR 41 HB 0.03 -0.10 0.10 -0.04 4.32 4.31 2jp1A3 THR 41 HG23 0.07 0.02 -0.32 -0.04 1.22 0.95 2jp1A3 LYS 42 H 0.02 0.24 0.18 -0.55 8.42 8.30 2jp1A3 LYS 42 HA 0.02 0.18 0.66 -0.75 4.32 4.42 2jp1A3 LYS 42 HB2 0.01 0.05 0.19 -0.04 1.87 2.09 2jp1A3 LYS 42 HB3 0.02 0.02 0.18 -0.04 1.79 1.96 2jp1A3 LYS 42 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 2jp1A3 LYS 42 HG3 0.01 0.01 -0.17 -0.04 1.46 1.28 2jp1A3 LYS 42 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jp1A3 LYS 42 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2jp1A3 LYS 42 HE2 0.01 0.00 -0.15 -0.04 2.99 2.81 2jp1A3 LYS 42 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2jp1A3 ARG 43 H 0.02 0.00 -0.34 -0.55 8.46 7.59 2jp1A3 ARG 43 HA 0.01 0.19 0.63 -0.75 4.34 4.42 2jp1A3 ARG 43 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.81 2jp1A3 ARG 43 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 2jp1A3 ARG 43 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 2jp1A3 ARG 43 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2jp1A3 ARG 43 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.05 2jp1A3 ARG 43 HD3 0.00 0.04 0.04 -0.04 3.22 3.27 2jp1A3 GLY 44 H 0.02 0.08 -0.60 -0.55 8.43 7.39 2jp1A3 GLY 44 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 2jp1A3 GLY 44 HA3 0.02 0.36 1.09 -0.51 4.01 4.96 2jp1A3 LEU 45 H 0.03 0.39 0.31 -0.55 8.37 8.56 2jp1A3 LEU 45 HA 0.07 0.24 1.04 -0.75 4.35 4.95 2jp1A3 LEU 45 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 2jp1A3 LEU 45 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 2jp1A3 LEU 45 HG 0.06 0.02 -0.28 -0.04 1.64 1.40 2jp1A3 LEU 45 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 2jp1A3 LEU 45 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2jp1A3 LYS 46 H 0.13 0.58 0.40 -0.55 8.42 8.98 2jp1A3 LYS 46 HA 0.07 0.30 1.00 -0.75 4.32 4.93 2jp1A3 LYS 46 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 2jp1A3 LYS 46 HB3 0.10 -0.03 0.06 -0.04 1.79 1.88 2jp1A3 LYS 46 HG2 0.12 -0.02 -0.32 -0.04 1.46 1.20 2jp1A3 LYS 46 HG3 0.03 0.08 -0.21 -0.04 1.46 1.32 2jp1A3 LYS 46 HD2 -0.10 -0.01 -0.13 -0.04 1.69 1.40 2jp1A3 LYS 46 HD3 -0.34 -0.03 -0.12 -0.04 1.68 1.15 2jp1A3 LYS 46 HE2 -0.27 -0.01 -0.17 -0.04 2.99 2.50 2jp1A3 LYS 46 HE3 -0.08 -0.00 -0.19 -0.04 2.99 2.69 2jp1A3 VAL 47 H 0.10 0.70 0.40 -0.55 8.24 8.89 2jp1A3 VAL 47 HA 0.14 0.32 1.26 -0.75 4.13 5.10 2jp1A3 VAL 47 HB 0.06 -0.04 -0.08 -0.04 2.12 2.02 2jp1A3 VAL 47 HG13 0.05 0.03 0.04 -0.04 0.97 1.05 2jp1A3 VAL 47 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 2jp1A3 CYS 48 H 0.11 0.76 0.46 -0.55 8.50 9.28 2jp1A3 CYS 48 HA 0.10 0.29 0.97 -0.75 4.58 5.18 2jp1A3 CYS 48 HB2 0.23 -0.05 0.09 -0.04 2.97 3.20 2jp1A3 CYS 48 HB3 0.13 0.02 -0.10 -0.04 2.97 2.99 2jp1A3 ALA 49 H 0.05 0.81 0.30 -0.55 8.40 9.01 2jp1A3 ALA 49 HA 0.02 0.19 1.15 -0.75 4.34 4.95 2jp1A3 ALA 49 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2jp1A3 ASP 50 H 0.01 0.84 0.27 -0.55 8.40 8.98 2jp1A3 ASP 50 HA 0.01 0.16 1.02 -0.75 4.63 5.06 2jp1A3 ASP 50 HB2 0.02 0.02 -0.05 -0.04 2.71 2.67 2jp1A3 ASP 50 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 2jp1A3 PRO 51 HA -0.00 0.06 0.85 -0.51 4.44 4.84 2jp1A3 PRO 51 HB2 -0.01 0.07 0.00 -0.04 2.28 2.30 2jp1A3 PRO 51 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 2jp1A3 PRO 51 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 2jp1A3 PRO 51 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2jp1A3 PRO 51 HD2 -0.00 0.05 0.32 -0.04 3.68 4.00 2jp1A3 PRO 51 HD3 0.00 0.18 0.04 -0.04 3.65 3.82 2jp1A3 GLN 52 H -0.01 0.52 0.27 -0.55 8.47 8.71 2jp1A3 GLN 52 HA -0.03 -0.11 0.25 -0.75 4.36 3.71 2jp1A3 GLN 52 HB2 -0.06 0.15 -0.06 -0.04 2.15 2.14 2jp1A3 GLN 52 HB3 -0.10 -0.00 0.00 -0.04 2.02 1.88 2jp1A3 GLN 52 HG2 -0.03 -0.03 0.07 -0.04 2.40 2.37 2jp1A3 GLN 52 HG3 -0.03 -0.00 -0.04 -0.04 2.39 2.28 2jp1A3 GLN 52 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.86 2jp1A3 GLN 52 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 2jp1A3 ALA 53 H -0.02 0.03 -0.15 -0.55 8.40 7.72 2jp1A3 ALA 53 HA -0.03 0.14 0.28 -0.75 4.34 3.98 2jp1A3 ALA 53 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 2jp1A3 THR 54 H -0.06 -0.09 -0.25 -0.55 8.28 7.33 2jp1A3 THR 54 HA -0.28 0.21 0.45 -0.75 4.39 4.01 2jp1A3 THR 54 HB -0.05 0.19 -0.11 -0.04 4.32 4.31 2jp1A3 THR 54 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.20 2jp1A3 TRP 55 H 0.09 0.18 -0.00 -0.55 7.97 7.69 2jp1A3 TRP 55 HA 0.00 0.15 0.63 -0.75 4.62 4.65 2jp1A3 TRP 55 HB2 0.00 -0.04 0.04 -0.04 3.23 3.18 2jp1A3 TRP 55 HB3 0.00 0.05 -0.05 -0.04 3.23 3.19 2jp1A3 TRP 55 HD1 0.00 -0.05 -0.17 -0.04 7.22 6.95 2jp1A3 TRP 55 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 2jp1A3 TRP 55 HE3 0.00 -0.02 0.07 -0.04 7.59 7.59 2jp1A3 TRP 55 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 2jp1A3 TRP 55 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.10 2jp1A3 TRP 55 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 2jp1A3 VAL 56 H 0.15 0.22 0.04 -0.55 8.24 8.10 2jp1A3 VAL 56 HA 0.09 0.09 0.81 -0.75 4.13 4.36 2jp1A3 VAL 56 HB 0.03 -0.11 -0.05 -0.04 2.12 1.95 2jp1A3 VAL 56 HG13 0.06 0.03 0.08 -0.04 0.97 1.10 2jp1A3 VAL 56 HG23 0.04 0.01 -0.40 -0.04 0.95 0.56 2jp1A3 ARG 57 H 0.07 0.13 0.14 -0.55 8.46 8.25 2jp1A3 ARG 57 HA 0.06 0.32 1.05 -0.75 4.34 5.01 2jp1A3 ARG 57 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 2jp1A3 ARG 57 HB3 0.03 -0.10 0.09 -0.04 1.80 1.77 2jp1A3 ARG 57 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2jp1A3 ARG 57 HG3 0.03 0.07 -0.06 -0.04 1.67 1.67 2jp1A3 ARG 57 HD2 0.07 0.02 -0.14 -0.04 3.22 3.12 2jp1A3 ARG 57 HD3 0.12 -0.05 -0.54 -0.04 3.22 2.71 2jp1A3 ASP 58 H 0.03 0.19 0.08 -0.55 8.40 8.15 2jp1A3 ASP 58 HA 0.02 0.08 0.39 -0.75 4.63 4.36 2jp1A3 ASP 58 HB2 0.02 0.00 0.08 -0.04 2.71 2.77 2jp1A3 ASP 58 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2jp1A3 VAL 59 H 0.02 -0.11 -0.73 -0.55 8.24 6.87 2jp1A3 VAL 59 HA 0.01 -0.07 0.33 -0.75 4.13 3.66 2jp1A3 VAL 59 HB 0.01 0.23 0.48 -0.04 2.12 2.80 2jp1A3 VAL 59 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2jp1A3 VAL 59 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 2jp1A3 VAL 60 H 0.01 0.16 0.01 -0.55 8.24 7.87 2jp1A3 VAL 60 HA 0.00 0.28 0.61 -0.75 4.13 4.27 2jp1A3 VAL 60 HB 0.00 0.04 -0.24 -0.04 2.12 1.88 2jp1A3 VAL 60 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2jp1A3 VAL 60 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95