============================================================================= 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 -4.487 1.955 -0.684 -99.200 -91.000 PHE 39 1.000 -3.456 -6.270 5.334 -99.200 -91.000 TRP 55 1.040 13.024 -11.361 -8.246 -99.200 -91.000 TRP6 55 1.020 12.774 -9.577 -9.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp1A5 VAL 1 HA -0.00 -0.05 0.21 -0.75 4.13 3.54 2jp1A5 VAL 1 HB -0.00 0.01 0.02 -0.04 2.12 2.11 2jp1A5 VAL 1 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 2jp1A5 VAL 1 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 2jp1A5 GLY 2 H -0.00 0.12 0.10 -0.55 8.43 8.10 2jp1A5 GLY 2 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2jp1A5 GLY 2 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 2jp1A5 SER 3 H 0.00 0.17 0.04 -0.55 8.46 8.13 2jp1A5 SER 3 HA 0.00 0.21 0.95 -0.75 4.49 4.89 2jp1A5 SER 3 HB2 0.00 0.00 -0.08 -0.04 3.95 3.84 2jp1A5 SER 3 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 2jp1A5 GLU 4 H 0.00 0.24 0.01 -0.55 8.60 8.30 2jp1A5 GLU 4 HA 0.00 0.12 0.67 -0.75 4.29 4.33 2jp1A5 GLU 4 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 2jp1A5 GLU 4 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2jp1A5 GLU 4 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 2jp1A5 GLU 4 HG3 0.00 0.09 -0.04 -0.04 2.34 2.34 2jp1A5 VAL 5 H 0.00 0.15 0.05 -0.55 8.24 7.89 2jp1A5 VAL 5 HA 0.00 0.18 0.66 -0.75 4.13 4.22 2jp1A5 VAL 5 HB 0.00 -0.11 0.04 -0.04 2.12 2.01 2jp1A5 VAL 5 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 2jp1A5 VAL 5 HG23 0.00 0.01 -0.22 -0.04 0.95 0.71 2jp1A5 SER 6 H 0.00 0.10 0.11 -0.55 8.46 8.12 2jp1A5 SER 6 HA 0.00 0.27 0.95 -0.75 4.49 4.96 2jp1A5 SER 6 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2jp1A5 SER 6 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2jp1A5 ASP 7 H 0.00 -0.06 0.05 -0.55 8.40 7.84 2jp1A5 ASP 7 HA 0.01 0.15 0.71 -0.75 4.63 4.74 2jp1A5 ASP 7 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 2jp1A5 ASP 7 HB3 0.01 -0.02 0.22 -0.04 2.70 2.86 2jp1A5 LYS 8 H 0.01 0.61 0.16 -0.55 8.42 8.65 2jp1A5 LYS 8 HA 0.01 -0.02 0.29 -0.75 4.32 3.84 2jp1A5 LYS 8 HB2 0.01 0.18 0.06 -0.04 1.87 2.08 2jp1A5 LYS 8 HB3 0.01 -0.00 -0.35 -0.04 1.79 1.40 2jp1A5 LYS 8 HG2 0.01 0.16 -0.04 -0.04 1.46 1.55 2jp1A5 LYS 8 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 2jp1A5 LYS 8 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 2jp1A5 LYS 8 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2jp1A5 LYS 8 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2jp1A5 LYS 8 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2jp1A5 ARG 9 H 0.02 0.09 0.14 -0.55 8.46 8.15 2jp1A5 ARG 9 HA 0.02 0.26 1.05 -0.75 4.34 4.91 2jp1A5 ARG 9 HB2 0.04 0.05 -0.02 -0.04 1.90 1.93 2jp1A5 ARG 9 HB3 0.03 -0.11 0.21 -0.04 1.80 1.90 2jp1A5 ARG 9 HG2 0.03 -0.06 0.17 -0.04 1.67 1.76 2jp1A5 ARG 9 HG3 0.03 0.01 0.11 -0.04 1.67 1.78 2jp1A5 ARG 9 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 2jp1A5 ARG 9 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2jp1A5 THR 10 H 0.02 0.28 0.40 -0.55 8.28 8.44 2jp1A5 THR 10 HA 0.01 0.16 0.87 -0.75 4.39 4.68 2jp1A5 THR 10 HB 0.01 0.01 0.05 -0.04 4.32 4.35 2jp1A5 THR 10 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2jp1A5 CYS 11 H 0.01 0.28 0.26 -0.55 8.50 8.50 2jp1A5 CYS 11 HA 0.04 0.23 1.01 -0.75 4.58 5.11 2jp1A5 CYS 11 HB2 -0.01 -0.04 0.03 -0.04 2.97 2.90 2jp1A5 CYS 11 HB3 -0.01 0.05 0.06 -0.04 2.97 3.03 2jp1A5 VAL 12 H 0.03 0.59 0.37 -0.55 8.24 8.68 2jp1A5 VAL 12 HA -0.01 0.13 0.75 -0.75 4.13 4.25 2jp1A5 VAL 12 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 2jp1A5 VAL 12 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 2jp1A5 VAL 12 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 2jp1A5 SER 13 H -0.01 0.21 0.21 -0.55 8.46 8.32 2jp1A5 SER 13 HA 0.00 0.17 1.15 -0.75 4.49 5.05 2jp1A5 SER 13 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.88 2jp1A5 SER 13 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 2jp1A5 LEU 14 H 0.01 0.91 0.39 -0.55 8.37 9.14 2jp1A5 LEU 14 HA 0.01 0.13 1.00 -0.75 4.35 4.73 2jp1A5 LEU 14 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 2jp1A5 LEU 14 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.56 2jp1A5 LEU 14 HG 0.01 -0.04 -0.35 -0.04 1.64 1.22 2jp1A5 LEU 14 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 2jp1A5 LEU 14 HD23 0.01 0.04 -0.01 -0.04 0.89 0.88 2jp1A5 THR 15 H 0.00 0.18 0.14 -0.55 8.28 8.06 2jp1A5 THR 15 HA 0.01 0.35 1.04 -0.75 4.39 5.03 2jp1A5 THR 15 HB 0.00 0.05 0.08 -0.04 4.32 4.41 2jp1A5 THR 15 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.19 2jp1A5 THR 16 H 0.01 0.30 0.23 -0.55 8.28 8.27 2jp1A5 THR 16 HA 0.00 0.18 0.68 -0.75 4.39 4.51 2jp1A5 THR 16 HB 0.01 0.04 -0.20 -0.04 4.32 4.12 2jp1A5 THR 16 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 2jp1A5 GLN 17 H 0.00 0.12 0.07 -0.55 8.47 8.13 2jp1A5 GLN 17 HA 0.00 0.15 0.65 -0.75 4.36 4.41 2jp1A5 GLN 17 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 2jp1A5 GLN 17 HB3 0.00 -0.02 0.21 -0.04 2.02 2.17 2jp1A5 GLN 17 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 2jp1A5 GLN 17 HG3 0.00 0.00 -0.18 -0.04 2.39 2.18 2jp1A5 GLN 17 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2jp1A5 GLN 17 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2jp1A5 ARG 18 H 0.01 0.45 0.29 -0.55 8.46 8.66 2jp1A5 ARG 18 HA 0.01 0.11 0.88 -0.75 4.34 4.58 2jp1A5 ARG 18 HB2 0.01 -0.07 -0.18 -0.04 1.90 1.62 2jp1A5 ARG 18 HB3 0.01 0.04 -0.12 -0.04 1.80 1.69 2jp1A5 ARG 18 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 2jp1A5 ARG 18 HG3 0.02 0.25 -0.14 -0.04 1.67 1.76 2jp1A5 ARG 18 HD2 0.01 -0.24 0.17 -0.04 3.22 3.13 2jp1A5 ARG 18 HD3 0.02 -0.06 0.03 -0.04 3.22 3.16 2jp1A5 LEU 19 H 0.01 0.08 0.12 -0.55 8.37 8.04 2jp1A5 LEU 19 HA 0.01 0.12 0.58 -0.75 4.35 4.30 2jp1A5 LEU 19 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2jp1A5 LEU 19 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 2jp1A5 LEU 19 HG 0.01 -0.00 0.01 -0.04 1.64 1.62 2jp1A5 LEU 19 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 2jp1A5 LEU 19 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2jp1A5 PRO 20 HA 0.01 0.04 0.58 -0.51 4.44 4.56 2jp1A5 PRO 20 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 2jp1A5 PRO 20 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2jp1A5 PRO 20 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 2jp1A5 PRO 20 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 2jp1A5 PRO 20 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 2jp1A5 PRO 20 HD3 0.01 0.19 0.30 -0.04 3.65 4.11 2jp1A5 VAL 21 H 0.02 0.12 0.26 -0.55 8.24 8.09 2jp1A5 VAL 21 HA 0.02 0.14 0.84 -0.75 4.13 4.38 2jp1A5 VAL 21 HB 0.03 -0.03 -0.11 -0.04 2.12 1.97 2jp1A5 VAL 21 HG13 0.03 -0.06 0.03 -0.04 0.97 0.93 2jp1A5 VAL 21 HG23 0.03 0.09 -0.23 -0.04 0.95 0.80 2jp1A5 SER 22 H 0.02 0.15 0.15 -0.55 8.46 8.23 2jp1A5 SER 22 HA 0.01 0.17 0.67 -0.75 4.49 4.59 2jp1A5 SER 22 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 2jp1A5 SER 22 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 2jp1A5 ARG 23 H 0.02 0.02 -0.00 -0.55 8.46 7.94 2jp1A5 ARG 23 HA 0.02 0.17 0.89 -0.75 4.34 4.67 2jp1A5 ARG 23 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 2jp1A5 ARG 23 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 2jp1A5 ARG 23 HG2 0.01 -0.09 -0.13 -0.04 1.67 1.42 2jp1A5 ARG 23 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 2jp1A5 ARG 23 HD2 0.01 0.09 -0.03 -0.04 3.22 3.26 2jp1A5 ARG 23 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 2jp1A5 ILE 24 H 0.04 0.16 0.12 -0.55 8.25 8.01 2jp1A5 ILE 24 HA 0.07 0.33 0.86 -0.75 4.18 4.69 2jp1A5 ILE 24 HB 0.09 -0.03 0.13 -0.04 1.89 2.04 2jp1A5 ILE 24 HG12 0.05 0.01 -0.02 -0.04 1.49 1.48 2jp1A5 ILE 24 HG13 0.06 -0.00 -0.02 -0.04 1.21 1.21 2jp1A5 ILE 24 HG23 0.23 0.01 -0.21 -0.04 0.93 0.91 2jp1A5 ILE 24 HD13 0.05 0.02 -0.09 -0.04 0.88 0.81 2jp1A5 LYS 25 H 0.08 0.55 0.32 -0.55 8.42 8.81 2jp1A5 LYS 25 HA -0.05 0.14 0.94 -0.75 4.32 4.59 2jp1A5 LYS 25 HB2 0.16 -0.02 0.16 -0.04 1.87 2.13 2jp1A5 LYS 25 HB3 0.07 0.02 -0.02 -0.04 1.79 1.83 2jp1A5 LYS 25 HG2 0.13 -0.01 -0.01 -0.04 1.46 1.53 2jp1A5 LYS 25 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2jp1A5 LYS 25 HD2 0.04 -0.09 -0.46 -0.04 1.69 1.13 2jp1A5 LYS 25 HD3 0.07 0.04 -0.00 -0.04 1.68 1.74 2jp1A5 LYS 25 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.83 2jp1A5 LYS 25 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2jp1A5 THR 26 H -0.22 0.20 0.22 -0.55 8.28 7.92 2jp1A5 THR 26 HA -0.29 0.45 1.12 -0.75 4.39 4.92 2jp1A5 THR 26 HB -0.35 -0.01 -0.07 -0.04 4.32 3.85 2jp1A5 THR 26 HG23 -0.35 0.01 -0.21 -0.04 1.22 0.62 2jp1A5 TYR 27 H -0.08 0.59 0.35 -0.55 8.29 8.60 2jp1A5 TYR 27 HA -0.07 0.18 1.10 -0.75 4.56 5.01 2jp1A5 TYR 27 HB2 -0.07 -0.02 0.13 -0.04 3.06 3.07 2jp1A5 TYR 27 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.91 2jp1A5 TYR 27 HD2 -0.04 0.03 -0.11 -0.04 7.15 7.00 2jp1A5 TYR 27 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 2jp1A5 THR 28 H 0.02 0.20 0.21 -0.55 8.28 8.16 2jp1A5 THR 28 HA -0.02 0.44 1.11 -0.75 4.39 5.18 2jp1A5 THR 28 HB -0.01 0.01 -0.06 -0.04 4.32 4.21 2jp1A5 THR 28 HG23 -0.07 0.00 -0.19 -0.04 1.22 0.92 2jp1A5 ILE 29 H 0.00 0.68 0.39 -0.55 8.25 8.78 2jp1A5 ILE 29 HA 0.01 0.17 1.03 -0.75 4.18 4.64 2jp1A5 ILE 29 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2jp1A5 ILE 29 HG12 0.02 0.07 -0.05 -0.04 1.49 1.49 2jp1A5 ILE 29 HG13 0.03 -0.03 -0.44 -0.04 1.21 0.73 2jp1A5 ILE 29 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2jp1A5 ILE 29 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 2jp1A5 THR 30 H 0.00 0.21 0.14 -0.55 8.28 8.08 2jp1A5 THR 30 HA -0.01 0.37 1.08 -0.75 4.39 5.07 2jp1A5 THR 30 HB -0.00 0.04 -0.05 -0.04 4.32 4.27 2jp1A5 THR 30 HG23 -0.00 -0.00 0.11 -0.04 1.22 1.28 2jp1A5 GLU 31 H -0.02 0.67 0.15 -0.55 8.60 8.85 2jp1A5 GLU 31 HA -0.02 0.07 0.75 -0.75 4.29 4.34 2jp1A5 GLU 31 HB2 -0.01 0.06 -0.13 -0.04 2.09 1.97 2jp1A5 GLU 31 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2jp1A5 GLU 31 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.28 2jp1A5 GLU 31 HG3 -0.02 0.01 -0.20 -0.04 2.34 2.10 2jp1A5 GLY 32 H -0.03 0.15 0.10 -0.55 8.43 8.10 2jp1A5 GLY 32 HA2 -0.04 0.05 0.36 -0.51 4.01 3.87 2jp1A5 GLY 32 HA3 -0.03 0.11 0.27 -0.51 4.01 3.85 2jp1A5 SER 33 H -0.06 -0.02 -0.54 -0.55 8.46 7.29 2jp1A5 SER 33 HA -0.10 -0.00 0.13 -0.75 4.49 3.76 2jp1A5 SER 33 HB2 -0.13 -0.09 -0.16 -0.04 3.95 3.53 2jp1A5 SER 33 HB3 -0.08 0.23 0.19 -0.04 3.93 4.23 2jp1A5 LEU 34 H -0.03 0.54 -0.27 -0.55 8.37 8.06 2jp1A5 LEU 34 HA -0.02 -0.06 1.17 -0.75 4.35 4.69 2jp1A5 LEU 34 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 2jp1A5 LEU 34 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 2jp1A5 LEU 34 HG -0.01 -0.05 -0.14 -0.04 1.64 1.40 2jp1A5 LEU 34 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2jp1A5 LEU 34 HD23 -0.02 0.12 0.05 -0.04 0.89 1.00 2jp1A5 ARG 35 H -0.00 0.61 0.34 -0.55 8.46 8.85 2jp1A5 ARG 35 HA -0.00 0.33 1.07 -0.75 4.34 4.99 2jp1A5 ARG 35 HB2 0.00 -0.03 0.11 -0.04 1.90 1.93 2jp1A5 ARG 35 HB3 0.01 -0.06 0.19 -0.04 1.80 1.90 2jp1A5 ARG 35 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 2jp1A5 ARG 35 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.54 2jp1A5 ARG 35 HD2 -0.00 0.07 -0.14 -0.04 3.22 3.11 2jp1A5 ARG 35 HD3 0.00 -0.00 -0.12 -0.04 3.22 3.06 2jp1A5 ALA 36 H 0.00 0.69 0.38 -0.55 8.40 8.93 2jp1A5 ALA 36 HA 0.02 0.24 1.19 -0.75 4.34 5.03 2jp1A5 ALA 36 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2jp1A5 VAL 37 H 0.03 0.87 0.43 -0.55 8.24 9.02 2jp1A5 VAL 37 HA -0.07 0.50 1.21 -0.75 4.13 5.02 2jp1A5 VAL 37 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 2jp1A5 VAL 37 HG13 -0.60 -0.01 -0.23 -0.04 0.97 0.09 2jp1A5 VAL 37 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 2jp1A5 ILE 38 H -0.06 0.65 0.39 -0.55 8.25 8.69 2jp1A5 ILE 38 HA 0.07 0.20 1.02 -0.75 4.18 4.71 2jp1A5 ILE 38 HB 0.08 -0.05 0.21 -0.04 1.89 2.09 2jp1A5 ILE 38 HG12 0.03 0.03 -0.04 -0.04 1.49 1.46 2jp1A5 ILE 38 HG13 0.02 -0.03 -0.22 -0.04 1.21 0.94 2jp1A5 ILE 38 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 2jp1A5 ILE 38 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2jp1A5 PHE 39 H 0.27 0.89 0.42 -0.55 8.34 9.36 2jp1A5 PHE 39 HA 0.05 0.39 1.08 -0.75 4.62 5.39 2jp1A5 PHE 39 HB2 0.02 -0.06 0.18 -0.04 3.15 3.25 2jp1A5 PHE 39 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.92 2jp1A5 PHE 39 HD2 0.02 0.07 -0.24 -0.04 7.28 7.09 2jp1A5 PHE 39 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.19 2jp1A5 PHE 39 HZ 0.01 -0.00 -0.13 -0.04 7.32 7.15 2jp1A5 ILE 40 H 0.14 0.82 0.31 -0.55 8.25 8.97 2jp1A5 ILE 40 HA 0.10 0.19 1.02 -0.75 4.18 4.74 2jp1A5 ILE 40 HB 0.12 -0.13 0.30 -0.04 1.89 2.14 2jp1A5 ILE 40 HG12 0.19 0.06 -0.08 -0.04 1.49 1.62 2jp1A5 ILE 40 HG13 0.12 -0.02 -0.00 -0.04 1.21 1.26 2jp1A5 ILE 40 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 2jp1A5 ILE 40 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 2jp1A5 THR 41 H 0.07 0.68 0.33 -0.55 8.28 8.82 2jp1A5 THR 41 HA 0.06 0.26 0.99 -0.75 4.39 4.95 2jp1A5 THR 41 HB 0.08 0.06 -0.26 -0.04 4.32 4.15 2jp1A5 THR 41 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.90 2jp1A5 LYS 42 H 0.03 0.20 0.16 -0.55 8.42 8.26 2jp1A5 LYS 42 HA 0.02 0.25 0.58 -0.75 4.32 4.41 2jp1A5 LYS 42 HB2 0.01 -0.03 0.20 -0.04 1.87 2.01 2jp1A5 LYS 42 HB3 0.02 0.36 0.29 -0.04 1.79 2.42 2jp1A5 LYS 42 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 2jp1A5 LYS 42 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 2jp1A5 LYS 42 HD2 0.01 0.11 0.07 -0.04 1.69 1.84 2jp1A5 LYS 42 HD3 0.02 -0.25 0.14 -0.04 1.68 1.54 2jp1A5 LYS 42 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2jp1A5 LYS 42 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2jp1A5 ARG 43 H 0.02 -0.02 -0.25 -0.55 8.46 7.66 2jp1A5 ARG 43 HA 0.01 0.22 0.58 -0.75 4.34 4.40 2jp1A5 ARG 43 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.83 2jp1A5 ARG 43 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.66 2jp1A5 ARG 43 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2jp1A5 ARG 43 HG3 0.00 0.04 0.08 -0.04 1.67 1.75 2jp1A5 ARG 43 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2jp1A5 ARG 43 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2jp1A5 GLY 44 H 0.02 0.12 -0.60 -0.55 8.43 7.43 2jp1A5 GLY 44 HA2 0.02 0.02 0.20 -0.51 4.01 3.75 2jp1A5 GLY 44 HA3 0.02 0.28 1.14 -0.51 4.01 4.93 2jp1A5 LEU 45 H 0.03 0.65 0.30 -0.55 8.37 8.80 2jp1A5 LEU 45 HA 0.07 0.28 1.11 -0.75 4.35 5.06 2jp1A5 LEU 45 HB2 0.03 0.01 -0.06 -0.04 1.64 1.58 2jp1A5 LEU 45 HB3 0.03 -0.01 0.14 -0.04 1.64 1.75 2jp1A5 LEU 45 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 2jp1A5 LEU 45 HD13 0.04 -0.02 -0.27 -0.04 0.93 0.64 2jp1A5 LEU 45 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 2jp1A5 LYS 46 H 0.13 0.71 0.40 -0.55 8.42 9.11 2jp1A5 LYS 46 HA 0.05 0.24 1.14 -0.75 4.32 5.00 2jp1A5 LYS 46 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 2jp1A5 LYS 46 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2jp1A5 LYS 46 HG2 -0.11 -0.01 -0.31 -0.04 1.46 0.99 2jp1A5 LYS 46 HG3 -0.04 0.16 -0.14 -0.04 1.46 1.40 2jp1A5 LYS 46 HD2 -0.13 -0.04 -0.14 -0.04 1.69 1.34 2jp1A5 LYS 46 HD3 -0.37 -0.04 -0.12 -0.04 1.68 1.11 2jp1A5 LYS 46 HE2 -0.13 0.01 -0.21 -0.04 2.99 2.62 2jp1A5 LYS 46 HE3 -0.21 -0.01 -0.12 -0.04 2.99 2.61 2jp1A5 VAL 47 H 0.07 0.77 0.42 -0.55 8.24 8.96 2jp1A5 VAL 47 HA 0.18 0.27 1.25 -0.75 4.13 5.08 2jp1A5 VAL 47 HB 0.07 -0.03 -0.08 -0.04 2.12 2.04 2jp1A5 VAL 47 HG13 0.04 0.02 0.03 -0.04 0.97 1.03 2jp1A5 VAL 47 HG23 0.05 0.00 -0.06 -0.04 0.95 0.91 2jp1A5 CYS 48 H 0.17 0.82 0.47 -0.55 8.50 9.41 2jp1A5 CYS 48 HA 0.10 0.27 0.94 -0.75 4.58 5.14 2jp1A5 CYS 48 HB2 0.33 -0.03 0.09 -0.04 2.97 3.32 2jp1A5 CYS 48 HB3 0.15 0.01 -0.09 -0.04 2.97 3.01 2jp1A5 ALA 49 H 0.05 0.93 0.35 -0.55 8.40 9.19 2jp1A5 ALA 49 HA 0.03 0.18 1.15 -0.75 4.34 4.95 2jp1A5 ALA 49 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 2jp1A5 ASP 50 H 0.02 0.86 0.28 -0.55 8.40 9.02 2jp1A5 ASP 50 HA 0.03 0.19 1.05 -0.75 4.63 5.14 2jp1A5 ASP 50 HB2 0.04 -0.00 -0.06 -0.04 2.71 2.65 2jp1A5 ASP 50 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 2jp1A5 PRO 51 HA -0.01 -0.04 0.51 -0.51 4.44 4.40 2jp1A5 PRO 51 HB2 -0.00 0.05 -0.05 -0.04 2.28 2.23 2jp1A5 PRO 51 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2jp1A5 PRO 51 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 2jp1A5 PRO 51 HG3 0.01 0.20 0.08 -0.04 2.03 2.28 2jp1A5 PRO 51 HD2 0.02 0.00 0.07 -0.04 3.68 3.73 2jp1A5 PRO 51 HD3 0.01 0.29 0.06 -0.04 3.65 3.97 2jp1A5 GLN 52 H -0.02 0.17 0.21 -0.55 8.47 8.28 2jp1A5 GLN 52 HA -0.06 0.28 0.36 -0.75 4.36 4.18 2jp1A5 GLN 52 HB2 -0.02 0.10 -0.19 -0.04 2.15 2.00 2jp1A5 GLN 52 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.01 2jp1A5 GLN 52 HG2 -0.06 0.05 0.01 -0.04 2.40 2.37 2jp1A5 GLN 52 HG3 -0.03 -0.09 -0.15 -0.04 2.39 2.08 2jp1A5 GLN 52 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.79 2jp1A5 GLN 52 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 2jp1A5 ALA 53 H -0.01 0.15 -0.34 -0.55 8.40 7.65 2jp1A5 ALA 53 HA 0.03 0.01 0.02 -0.75 4.34 3.64 2jp1A5 ALA 53 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2jp1A5 THR 54 H 0.05 0.15 0.02 -0.55 8.28 7.95 2jp1A5 THR 54 HA 0.08 -0.01 0.40 -0.75 4.39 4.11 2jp1A5 THR 54 HB 0.12 0.14 0.19 -0.04 4.32 4.73 2jp1A5 THR 54 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.22 2jp1A5 TRP 55 H 0.20 0.65 0.21 -0.55 7.97 8.49 2jp1A5 TRP 55 HA 0.00 0.08 0.53 -0.75 4.62 4.48 2jp1A5 TRP 55 HB2 0.00 0.06 -0.19 -0.04 3.23 3.06 2jp1A5 TRP 55 HB3 0.00 -0.02 0.12 -0.04 3.23 3.28 2jp1A5 TRP 55 HD1 0.00 0.09 0.05 -0.04 7.22 7.32 2jp1A5 TRP 55 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 2jp1A5 TRP 55 HE3 -0.00 0.04 -0.09 -0.04 7.59 7.50 2jp1A5 TRP 55 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 2jp1A5 TRP 55 HZ3 -0.00 0.02 -0.02 -0.04 7.13 7.09 2jp1A5 TRP 55 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 2jp1A5 VAL 56 H -0.41 0.24 -0.15 -0.55 8.24 7.37 2jp1A5 VAL 56 HA -0.24 0.17 0.77 -0.75 4.13 4.08 2jp1A5 VAL 56 HB -0.15 0.01 0.07 -0.04 2.12 2.01 2jp1A5 VAL 56 HG13 -0.09 -0.03 -0.25 -0.04 0.97 0.56 2jp1A5 VAL 56 HG23 -0.02 0.04 -0.35 -0.04 0.95 0.58 2jp1A5 ARG 57 H -0.95 0.21 -0.04 -0.55 8.46 7.13 2jp1A5 ARG 57 HA -0.48 0.15 0.83 -0.75 4.34 4.08 2jp1A5 ARG 57 HB2 -1.02 0.03 0.01 -0.04 1.90 0.87 2jp1A5 ARG 57 HB3 -0.44 -0.01 0.05 -0.04 1.80 1.37 2jp1A5 ARG 57 HG2 -0.13 0.03 -0.46 -0.04 1.67 1.07 2jp1A5 ARG 57 HG3 -0.19 0.01 -0.03 -0.04 1.67 1.42 2jp1A5 ARG 57 HD2 0.07 0.00 -0.04 -0.04 3.22 3.21 2jp1A5 ARG 57 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.17 2jp1A5 ASP 58 H -0.19 0.23 0.06 -0.55 8.40 7.96 2jp1A5 ASP 58 HA -0.09 -0.02 0.59 -0.75 4.63 4.36 2jp1A5 ASP 58 HB2 -0.09 -0.05 -0.00 -0.04 2.71 2.53 2jp1A5 ASP 58 HB3 -0.08 0.10 0.15 -0.04 2.70 2.84 2jp1A5 VAL 59 H -0.05 0.19 0.23 -0.55 8.24 8.06 2jp1A5 VAL 59 HA -0.02 0.20 0.68 -0.75 4.13 4.24 2jp1A5 VAL 59 HB 0.00 -0.04 0.05 -0.04 2.12 2.10 2jp1A5 VAL 59 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2jp1A5 VAL 59 HG23 0.01 0.07 -0.07 -0.04 0.95 0.93 2jp1A5 VAL 60 H -0.02 -0.09 -0.02 -0.55 8.24 7.56 2jp1A5 VAL 60 HA -0.01 0.27 0.58 -0.75 4.13 4.22 2jp1A5 VAL 60 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 2jp1A5 VAL 60 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 2jp1A5 VAL 60 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89