============================================================================= 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 -4.078 1.992 -0.686 -99.200 -91.000 PHE 39 1.000 -3.253 -6.594 4.682 -99.200 -91.000 TRP 55 1.040 17.157 -11.966 -7.182 -99.200 -91.000 TRP6 55 1.020 19.275 -10.993 -6.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A4 VAL 1 HA -0.02 -0.09 0.18 -0.75 4.13 3.44 2jp1A4 VAL 1 HB -0.03 0.04 -0.05 -0.04 2.12 2.04 2jp1A4 VAL 1 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.87 2jp1A4 VAL 1 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2jp1A4 GLY 2 H -0.02 0.08 0.08 -0.55 8.43 8.02 2jp1A4 GLY 2 HA2 -0.01 0.13 0.75 -0.51 4.01 4.38 2jp1A4 GLY 2 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 2jp1A4 SER 3 H -0.01 0.22 0.08 -0.55 8.46 8.21 2jp1A4 SER 3 HA -0.01 0.07 0.61 -0.75 4.49 4.41 2jp1A4 SER 3 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2jp1A4 SER 3 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2jp1A4 GLU 4 H -0.00 0.16 0.08 -0.55 8.60 8.29 2jp1A4 GLU 4 HA -0.00 0.08 0.73 -0.75 4.29 4.35 2jp1A4 GLU 4 HB2 -0.00 0.01 0.15 -0.04 2.09 2.20 2jp1A4 GLU 4 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.94 2jp1A4 GLU 4 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2jp1A4 GLU 4 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.25 2jp1A4 VAL 5 H -0.00 0.19 0.19 -0.55 8.24 8.07 2jp1A4 VAL 5 HA 0.00 0.12 0.77 -0.75 4.13 4.27 2jp1A4 VAL 5 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2jp1A4 VAL 5 HG13 0.00 0.04 0.03 -0.04 0.97 1.00 2jp1A4 VAL 5 HG23 0.00 -0.00 0.17 -0.04 0.95 1.08 2jp1A4 SER 6 H 0.00 0.39 0.20 -0.55 8.46 8.51 2jp1A4 SER 6 HA -0.00 0.12 0.43 -0.75 4.49 4.29 2jp1A4 SER 6 HB2 -0.00 0.03 -0.20 -0.04 3.95 3.74 2jp1A4 SER 6 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 2jp1A4 ASP 7 H -0.00 0.16 0.05 -0.55 8.40 8.05 2jp1A4 ASP 7 HA -0.00 0.09 0.55 -0.75 4.63 4.52 2jp1A4 ASP 7 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 2jp1A4 ASP 7 HB3 -0.01 0.06 0.07 -0.04 2.70 2.79 2jp1A4 LYS 8 H -0.00 0.38 0.11 -0.55 8.42 8.35 2jp1A4 LYS 8 HA -0.01 0.10 0.35 -0.75 4.32 4.01 2jp1A4 LYS 8 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 2jp1A4 LYS 8 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2jp1A4 LYS 8 HG2 -0.01 0.02 0.15 -0.04 1.46 1.58 2jp1A4 LYS 8 HG3 -0.00 0.04 -0.19 -0.04 1.46 1.26 2jp1A4 LYS 8 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2jp1A4 LYS 8 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2jp1A4 LYS 8 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2jp1A4 LYS 8 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 2jp1A4 ARG 9 H 0.01 0.24 0.16 -0.55 8.46 8.31 2jp1A4 ARG 9 HA 0.01 0.16 0.92 -0.75 4.34 4.68 2jp1A4 ARG 9 HB2 0.02 -0.10 0.15 -0.04 1.90 1.92 2jp1A4 ARG 9 HB3 0.03 0.22 0.18 -0.04 1.80 2.19 2jp1A4 ARG 9 HG2 0.02 0.09 0.16 -0.04 1.67 1.89 2jp1A4 ARG 9 HG3 0.01 -0.14 -0.49 -0.04 1.67 1.01 2jp1A4 ARG 9 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.11 2jp1A4 ARG 9 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2jp1A4 THR 10 H 0.02 0.20 0.28 -0.55 8.28 8.22 2jp1A4 THR 10 HA 0.01 0.27 1.24 -0.75 4.39 5.15 2jp1A4 THR 10 HB 0.01 -0.03 0.10 -0.04 4.32 4.37 2jp1A4 THR 10 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2jp1A4 CYS 11 H 0.02 0.26 0.22 -0.55 8.50 8.45 2jp1A4 CYS 11 HA 0.05 0.22 1.00 -0.75 4.58 5.09 2jp1A4 CYS 11 HB2 0.01 -0.03 0.03 -0.04 2.97 2.93 2jp1A4 CYS 11 HB3 0.04 0.10 0.06 -0.04 2.97 3.13 2jp1A4 VAL 12 H 0.04 0.58 0.33 -0.55 8.24 8.64 2jp1A4 VAL 12 HA 0.01 0.16 0.85 -0.75 4.13 4.39 2jp1A4 VAL 12 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2jp1A4 VAL 12 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2jp1A4 VAL 12 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 2jp1A4 SER 13 H 0.01 0.22 0.17 -0.55 8.46 8.31 2jp1A4 SER 13 HA 0.02 0.33 1.17 -0.75 4.49 5.26 2jp1A4 SER 13 HB2 0.00 -0.01 -0.11 -0.04 3.95 3.79 2jp1A4 SER 13 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2jp1A4 LEU 14 H 0.02 0.79 0.32 -0.55 8.37 8.96 2jp1A4 LEU 14 HA 0.01 0.17 0.93 -0.75 4.35 4.70 2jp1A4 LEU 14 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 2jp1A4 LEU 14 HB3 0.01 0.04 -0.10 -0.04 1.64 1.55 2jp1A4 LEU 14 HG 0.02 0.16 0.14 -0.04 1.64 1.92 2jp1A4 LEU 14 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.87 2jp1A4 LEU 14 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 2jp1A4 THR 15 H 0.01 0.22 0.12 -0.55 8.28 8.08 2jp1A4 THR 15 HA 0.01 0.17 1.19 -0.75 4.39 5.00 2jp1A4 THR 15 HB 0.01 -0.03 -0.08 -0.04 4.32 4.18 2jp1A4 THR 15 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2jp1A4 THR 16 H 0.01 0.30 0.01 -0.55 8.28 8.05 2jp1A4 THR 16 HA 0.01 0.02 0.53 -0.75 4.39 4.19 2jp1A4 THR 16 HB 0.01 0.13 -0.06 -0.04 4.32 4.36 2jp1A4 THR 16 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2jp1A4 GLN 17 H 0.01 0.11 0.07 -0.55 8.47 8.11 2jp1A4 GLN 17 HA 0.01 -0.01 0.39 -0.75 4.36 4.00 2jp1A4 GLN 17 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 2jp1A4 GLN 17 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2jp1A4 GLN 17 HG2 0.01 -0.08 -0.32 -0.04 2.40 1.96 2jp1A4 GLN 17 HG3 0.01 0.10 0.06 -0.04 2.39 2.52 2jp1A4 GLN 17 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2jp1A4 GLN 17 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2jp1A4 ARG 18 H 0.01 0.10 0.08 -0.55 8.46 8.10 2jp1A4 ARG 18 HA 0.01 0.23 1.15 -0.75 4.34 4.97 2jp1A4 ARG 18 HB2 0.01 -0.01 -0.10 -0.04 1.90 1.76 2jp1A4 ARG 18 HB3 0.02 0.16 -0.00 -0.04 1.80 1.93 2jp1A4 ARG 18 HG2 0.01 0.03 -0.52 -0.04 1.67 1.15 2jp1A4 ARG 18 HG3 0.02 -0.10 -0.29 -0.04 1.67 1.26 2jp1A4 ARG 18 HD2 0.01 0.21 0.08 -0.04 3.22 3.49 2jp1A4 ARG 18 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 2jp1A4 LEU 19 H 0.01 0.18 0.18 -0.55 8.37 8.20 2jp1A4 LEU 19 HA 0.01 0.16 0.88 -0.75 4.35 4.64 2jp1A4 LEU 19 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 2jp1A4 LEU 19 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 2jp1A4 LEU 19 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 2jp1A4 LEU 19 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2jp1A4 LEU 19 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jp1A4 PRO 20 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 2jp1A4 PRO 20 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2jp1A4 PRO 20 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2jp1A4 PRO 20 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2jp1A4 PRO 20 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2jp1A4 PRO 20 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2jp1A4 PRO 20 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 2jp1A4 VAL 21 H 0.02 0.09 0.13 -0.55 8.24 7.93 2jp1A4 VAL 21 HA 0.02 0.18 0.84 -0.75 4.13 4.41 2jp1A4 VAL 21 HB 0.03 -0.04 -0.15 -0.04 2.12 1.91 2jp1A4 VAL 21 HG13 0.03 -0.06 -0.00 -0.04 0.97 0.90 2jp1A4 VAL 21 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 2jp1A4 SER 22 H 0.02 0.15 0.11 -0.55 8.46 8.19 2jp1A4 SER 22 HA 0.01 0.11 0.44 -0.75 4.49 4.30 2jp1A4 SER 22 HB2 0.01 -0.02 0.11 -0.04 3.95 4.02 2jp1A4 SER 22 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2jp1A4 ARG 23 H 0.02 0.12 -0.05 -0.55 8.46 8.00 2jp1A4 ARG 23 HA 0.01 0.21 0.94 -0.75 4.34 4.74 2jp1A4 ARG 23 HB2 0.00 0.02 -0.18 -0.04 1.90 1.70 2jp1A4 ARG 23 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.70 2jp1A4 ARG 23 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.52 2jp1A4 ARG 23 HG3 -0.01 0.16 -0.26 -0.04 1.67 1.51 2jp1A4 ARG 23 HD2 0.00 -0.03 0.15 -0.04 3.22 3.30 2jp1A4 ARG 23 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2jp1A4 ILE 24 H 0.01 0.14 0.10 -0.55 8.25 7.96 2jp1A4 ILE 24 HA 0.04 0.28 0.71 -0.75 4.18 4.45 2jp1A4 ILE 24 HB 0.03 -0.05 0.18 -0.04 1.89 2.01 2jp1A4 ILE 24 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 2jp1A4 ILE 24 HG13 0.03 -0.02 0.04 -0.04 1.21 1.22 2jp1A4 ILE 24 HG23 0.09 0.04 -0.14 -0.04 0.93 0.88 2jp1A4 ILE 24 HD13 0.03 0.00 0.04 -0.04 0.88 0.91 2jp1A4 LYS 25 H 0.03 0.30 0.36 -0.55 8.42 8.56 2jp1A4 LYS 25 HA -0.15 0.15 0.91 -0.75 4.32 4.49 2jp1A4 LYS 25 HB2 0.10 -0.05 0.17 -0.04 1.87 2.04 2jp1A4 LYS 25 HB3 -0.38 0.03 -0.02 -0.04 1.79 1.38 2jp1A4 LYS 25 HG2 0.03 0.19 -0.05 -0.04 1.46 1.59 2jp1A4 LYS 25 HG3 0.12 -0.03 -0.00 -0.04 1.46 1.51 2jp1A4 LYS 25 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.48 2jp1A4 LYS 25 HD3 -0.07 0.06 -0.32 -0.04 1.68 1.31 2jp1A4 LYS 25 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2jp1A4 LYS 25 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 2jp1A4 THR 26 H -0.27 0.23 0.23 -0.55 8.28 7.92 2jp1A4 THR 26 HA -0.30 0.39 1.05 -0.75 4.39 4.77 2jp1A4 THR 26 HB -0.30 0.00 -0.02 -0.04 4.32 3.96 2jp1A4 THR 26 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2jp1A4 TYR 27 H -0.15 0.58 0.32 -0.55 8.29 8.49 2jp1A4 TYR 27 HA -0.08 0.18 1.11 -0.75 4.56 5.02 2jp1A4 TYR 27 HB2 -0.08 -0.04 0.15 -0.04 3.06 3.05 2jp1A4 TYR 27 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.90 2jp1A4 TYR 27 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.05 2jp1A4 TYR 27 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.76 2jp1A4 THR 28 H 0.05 0.21 0.18 -0.55 8.28 8.17 2jp1A4 THR 28 HA -0.02 0.39 1.24 -0.75 4.39 5.24 2jp1A4 THR 28 HB -0.01 0.01 -0.05 -0.04 4.32 4.22 2jp1A4 THR 28 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 2jp1A4 ILE 29 H 0.00 0.73 0.33 -0.55 8.25 8.77 2jp1A4 ILE 29 HA 0.01 0.16 0.95 -0.75 4.18 4.55 2jp1A4 ILE 29 HB 0.00 -0.00 0.17 -0.04 1.89 2.02 2jp1A4 ILE 29 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 2jp1A4 ILE 29 HG13 0.01 -0.05 -0.43 -0.04 1.21 0.70 2jp1A4 ILE 29 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2jp1A4 ILE 29 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2jp1A4 THR 30 H 0.01 0.26 0.18 -0.55 8.28 8.19 2jp1A4 THR 30 HA 0.01 0.32 1.27 -0.75 4.39 5.24 2jp1A4 THR 30 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 2jp1A4 THR 30 HG23 0.02 0.00 0.13 -0.04 1.22 1.33 2jp1A4 GLU 31 H 0.01 0.68 0.20 -0.55 8.60 8.95 2jp1A4 GLU 31 HA 0.01 0.15 0.89 -0.75 4.29 4.59 2jp1A4 GLU 31 HB2 0.01 0.07 -0.20 -0.04 2.09 1.92 2jp1A4 GLU 31 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 2jp1A4 GLU 31 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 2jp1A4 GLU 31 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 2jp1A4 GLY 32 H 0.02 0.22 -0.01 -0.55 8.43 8.11 2jp1A4 GLY 32 HA2 0.03 0.06 0.38 -0.51 4.01 3.96 2jp1A4 GLY 32 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2jp1A4 SER 33 H 0.02 0.64 0.47 -0.55 8.46 9.03 2jp1A4 SER 33 HA 0.02 0.17 0.90 -0.75 4.49 4.82 2jp1A4 SER 33 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 2jp1A4 SER 33 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2jp1A4 LEU 34 H 0.02 0.26 0.14 -0.55 8.37 8.24 2jp1A4 LEU 34 HA 0.01 0.21 1.25 -0.75 4.35 5.07 2jp1A4 LEU 34 HB2 0.01 0.06 -0.11 -0.04 1.64 1.56 2jp1A4 LEU 34 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.49 2jp1A4 LEU 34 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 2jp1A4 LEU 34 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2jp1A4 LEU 34 HD23 0.01 0.01 0.17 -0.04 0.89 1.04 2jp1A4 ARG 35 H 0.01 0.86 0.31 -0.55 8.46 9.09 2jp1A4 ARG 35 HA 0.01 0.27 1.15 -0.75 4.34 5.02 2jp1A4 ARG 35 HB2 0.02 0.04 0.23 -0.04 1.90 2.14 2jp1A4 ARG 35 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 2jp1A4 ARG 35 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 2jp1A4 ARG 35 HG3 0.02 -0.04 -0.04 -0.04 1.67 1.56 2jp1A4 ARG 35 HD2 0.02 -0.16 -0.16 -0.04 3.22 2.88 2jp1A4 ARG 35 HD3 0.02 0.19 0.04 -0.04 3.22 3.43 2jp1A4 ALA 36 H 0.01 0.89 0.37 -0.55 8.40 9.12 2jp1A4 ALA 36 HA 0.01 0.26 1.17 -0.75 4.34 5.03 2jp1A4 ALA 36 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2jp1A4 VAL 37 H 0.00 0.89 0.45 -0.55 8.24 9.03 2jp1A4 VAL 37 HA -0.11 0.55 1.26 -0.75 4.13 5.09 2jp1A4 VAL 37 HB -0.09 -0.07 0.10 -0.04 2.12 2.02 2jp1A4 VAL 37 HG13 -0.77 -0.01 -0.21 -0.04 0.97 -0.05 2jp1A4 VAL 37 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.66 2jp1A4 ILE 38 H -0.10 0.55 0.38 -0.55 8.25 8.53 2jp1A4 ILE 38 HA 0.03 0.21 1.08 -0.75 4.18 4.74 2jp1A4 ILE 38 HB 0.09 -0.06 0.20 -0.04 1.89 2.09 2jp1A4 ILE 38 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 2jp1A4 ILE 38 HG13 0.00 -0.04 -0.26 -0.04 1.21 0.87 2jp1A4 ILE 38 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 2jp1A4 ILE 38 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 2jp1A4 PHE 39 H 0.22 0.87 0.40 -0.55 8.34 9.28 2jp1A4 PHE 39 HA 0.03 0.30 1.12 -0.75 4.62 5.32 2jp1A4 PHE 39 HB2 0.02 -0.01 0.20 -0.04 3.15 3.31 2jp1A4 PHE 39 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 2jp1A4 PHE 39 HD2 0.01 0.08 -0.17 -0.04 7.28 7.16 2jp1A4 PHE 39 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.21 2jp1A4 PHE 39 HZ 0.00 0.00 -0.11 -0.04 7.32 7.17 2jp1A4 ILE 40 H 0.11 0.88 0.34 -0.55 8.25 9.03 2jp1A4 ILE 40 HA 0.10 0.15 0.98 -0.75 4.18 4.65 2jp1A4 ILE 40 HB 0.09 -0.25 0.38 -0.04 1.89 2.07 2jp1A4 ILE 40 HG12 0.19 0.10 -0.03 -0.04 1.49 1.70 2jp1A4 ILE 40 HG13 0.18 -0.02 0.04 -0.04 1.21 1.37 2jp1A4 ILE 40 HG23 0.07 0.01 -0.02 -0.04 0.93 0.95 2jp1A4 ILE 40 HD13 0.08 0.01 -0.08 -0.04 0.88 0.85 2jp1A4 THR 41 H 0.07 0.43 0.33 -0.55 8.28 8.56 2jp1A4 THR 41 HA 0.05 0.21 0.93 -0.75 4.39 4.82 2jp1A4 THR 41 HB 0.05 0.06 -0.15 -0.04 4.32 4.24 2jp1A4 THR 41 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2jp1A4 LYS 42 H 0.02 0.11 0.15 -0.55 8.42 8.15 2jp1A4 LYS 42 HA 0.02 0.26 0.43 -0.75 4.32 4.27 2jp1A4 LYS 42 HB2 0.01 0.05 -0.03 -0.04 1.87 1.86 2jp1A4 LYS 42 HB3 0.02 -0.05 0.12 -0.04 1.79 1.83 2jp1A4 LYS 42 HG2 0.01 -0.00 0.11 -0.04 1.46 1.54 2jp1A4 LYS 42 HG3 0.01 -0.08 0.06 -0.04 1.46 1.41 2jp1A4 LYS 42 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 2jp1A4 LYS 42 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2jp1A4 LYS 42 HE2 0.01 -0.01 -0.17 -0.04 2.99 2.78 2jp1A4 LYS 42 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 2jp1A4 ARG 43 H 0.01 0.01 -0.04 -0.55 8.46 7.89 2jp1A4 ARG 43 HA 0.01 0.17 0.40 -0.75 4.34 4.17 2jp1A4 ARG 43 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 2jp1A4 ARG 43 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 2jp1A4 ARG 43 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 2jp1A4 ARG 43 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2jp1A4 ARG 43 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2jp1A4 ARG 43 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jp1A4 GLY 44 H 0.02 0.03 -0.36 -0.55 8.43 7.58 2jp1A4 GLY 44 HA2 0.02 0.08 0.46 -0.51 4.01 4.06 2jp1A4 GLY 44 HA3 0.02 0.07 0.21 -0.51 4.01 3.80 2jp1A4 LEU 45 H 0.03 0.81 0.35 -0.55 8.37 9.01 2jp1A4 LEU 45 HA 0.06 0.20 1.09 -0.75 4.35 4.95 2jp1A4 LEU 45 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 2jp1A4 LEU 45 HB3 0.03 0.01 0.21 -0.04 1.64 1.85 2jp1A4 LEU 45 HG 0.03 -0.01 -0.02 -0.04 1.64 1.61 2jp1A4 LEU 45 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.69 2jp1A4 LEU 45 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2jp1A4 LYS 46 H 0.12 0.54 0.31 -0.55 8.42 8.83 2jp1A4 LYS 46 HA 0.06 0.26 1.14 -0.75 4.32 5.03 2jp1A4 LYS 46 HB2 0.02 -0.05 -0.07 -0.04 1.87 1.73 2jp1A4 LYS 46 HB3 0.13 0.03 0.16 -0.04 1.79 2.07 2jp1A4 LYS 46 HG2 -0.24 -0.03 -0.12 -0.04 1.46 1.03 2jp1A4 LYS 46 HG3 0.07 0.01 -0.34 -0.04 1.46 1.16 2jp1A4 LYS 46 HD2 0.02 0.11 -0.34 -0.04 1.69 1.43 2jp1A4 LYS 46 HD3 -0.05 -0.04 -0.15 -0.04 1.68 1.41 2jp1A4 LYS 46 HE2 -0.04 0.02 -0.22 -0.04 2.99 2.72 2jp1A4 LYS 46 HE3 -0.04 0.01 -0.24 -0.04 2.99 2.68 2jp1A4 VAL 47 H 0.09 0.73 0.37 -0.55 8.24 8.88 2jp1A4 VAL 47 HA 0.16 0.29 1.28 -0.75 4.13 5.11 2jp1A4 VAL 47 HB 0.06 -0.04 -0.03 -0.04 2.12 2.08 2jp1A4 VAL 47 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 2jp1A4 VAL 47 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2jp1A4 CYS 48 H 0.13 0.88 0.47 -0.55 8.50 9.43 2jp1A4 CYS 48 HA 0.10 0.18 1.06 -0.75 4.58 5.18 2jp1A4 CYS 48 HB2 0.34 -0.03 0.07 -0.04 2.97 3.31 2jp1A4 CYS 48 HB3 0.15 0.04 -0.09 -0.04 2.97 3.03 2jp1A4 ALA 49 H 0.05 0.56 0.27 -0.55 8.40 8.74 2jp1A4 ALA 49 HA 0.03 0.22 1.20 -0.75 4.34 5.03 2jp1A4 ALA 49 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2jp1A4 ASP 50 H 0.02 0.89 0.27 -0.55 8.40 9.03 2jp1A4 ASP 50 HA 0.02 0.24 1.01 -0.75 4.63 5.15 2jp1A4 ASP 50 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.66 2jp1A4 ASP 50 HB3 0.02 -0.03 0.23 -0.04 2.70 2.88 2jp1A4 PRO 51 HA 0.01 0.02 1.04 -0.51 4.44 4.99 2jp1A4 PRO 51 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.27 2jp1A4 PRO 51 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2jp1A4 PRO 51 HG2 0.00 0.09 0.11 -0.04 2.03 2.20 2jp1A4 PRO 51 HG3 0.01 -0.08 -0.01 -0.04 2.03 1.91 2jp1A4 PRO 51 HD2 0.01 0.38 0.42 -0.04 3.68 4.44 2jp1A4 PRO 51 HD3 0.02 0.29 -0.10 -0.04 3.65 3.81 2jp1A4 GLN 52 H 0.00 0.49 0.34 -0.55 8.47 8.76 2jp1A4 GLN 52 HA -0.01 -0.04 0.24 -0.75 4.36 3.79 2jp1A4 GLN 52 HB2 -0.03 0.23 -0.08 -0.04 2.15 2.23 2jp1A4 GLN 52 HB3 -0.06 -0.13 0.04 -0.04 2.02 1.83 2jp1A4 GLN 52 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 2jp1A4 GLN 52 HG3 -0.01 -0.06 -0.32 -0.04 2.39 1.96 2jp1A4 GLN 52 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2jp1A4 GLN 52 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 2jp1A4 ALA 53 H -0.06 0.09 -0.16 -0.55 8.40 7.73 2jp1A4 ALA 53 HA -0.03 0.11 0.30 -0.75 4.34 3.97 2jp1A4 ALA 53 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2jp1A4 THR 54 H -0.05 0.15 -0.01 -0.55 8.28 7.82 2jp1A4 THR 54 HA -0.30 0.18 0.67 -0.75 4.39 4.18 2jp1A4 THR 54 HB -0.20 0.02 0.03 -0.04 4.32 4.13 2jp1A4 THR 54 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 2jp1A4 TRP 55 H 0.09 0.22 0.19 -0.55 7.97 7.92 2jp1A4 TRP 55 HA 0.00 0.21 0.79 -0.75 4.62 4.86 2jp1A4 TRP 55 HB2 0.00 -0.02 0.01 -0.04 3.23 3.18 2jp1A4 TRP 55 HB3 0.00 0.06 -0.00 -0.04 3.23 3.24 2jp1A4 TRP 55 HD1 0.00 -0.03 -0.08 -0.04 7.22 7.07 2jp1A4 TRP 55 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 2jp1A4 TRP 55 HE3 0.00 -0.02 0.08 -0.04 7.59 7.62 2jp1A4 TRP 55 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2jp1A4 TRP 55 HZ3 0.00 -0.01 0.03 -0.04 7.13 7.11 2jp1A4 TRP 55 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2jp1A4 VAL 56 H 0.22 0.24 0.09 -0.55 8.24 8.24 2jp1A4 VAL 56 HA 0.09 0.15 0.87 -0.75 4.13 4.48 2jp1A4 VAL 56 HB 0.08 0.13 0.04 -0.04 2.12 2.33 2jp1A4 VAL 56 HG13 0.04 0.01 -0.40 -0.04 0.97 0.59 2jp1A4 VAL 56 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 2jp1A4 ARG 57 H 0.07 0.14 0.03 -0.55 8.46 8.15 2jp1A4 ARG 57 HA 0.05 0.08 0.42 -0.75 4.34 4.14 2jp1A4 ARG 57 HB2 0.04 0.02 -0.00 -0.04 1.90 1.91 2jp1A4 ARG 57 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.76 2jp1A4 ARG 57 HG2 0.02 0.06 -0.41 -0.04 1.67 1.29 2jp1A4 ARG 57 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2jp1A4 ARG 57 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 2jp1A4 ARG 57 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.04 2jp1A4 ASP 58 H 0.02 0.17 0.12 -0.55 8.40 8.16 2jp1A4 ASP 58 HA 0.02 0.14 0.80 -0.75 4.63 4.84 2jp1A4 ASP 58 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 2jp1A4 ASP 58 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 2jp1A4 VAL 59 H 0.01 0.31 0.04 -0.55 8.24 8.05 2jp1A4 VAL 59 HA 0.01 0.12 0.76 -0.75 4.13 4.26 2jp1A4 VAL 59 HB 0.01 0.01 -0.17 -0.04 2.12 1.92 2jp1A4 VAL 59 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 2jp1A4 VAL 59 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 2jp1A4 VAL 60 H 0.00 0.14 0.03 -0.55 8.24 7.86 2jp1A4 VAL 60 HA 0.01 0.19 0.44 -0.75 4.13 4.01 2jp1A4 VAL 60 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2jp1A4 VAL 60 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2jp1A4 VAL 60 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90