============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 -169.805 30.015 -24.833 -99.200 -91.000 TYR 20 0.840 -157.321 36.751 -24.545 -99.200 -91.000 TYR 33 0.840 -150.763 48.732 -16.040 -99.200 -91.000 PHE 35 1.000 -155.302 56.001 -17.995 -99.200 -91.000 PHE 36 1.000 -151.063 55.020 -18.876 -99.200 -91.000 HIS 48 0.900 -138.819 55.930 -18.925 -99.200 -91.000 TRP 60 1.040 -144.544 58.338 -2.324 -99.200 -91.000 TRP6 60 1.020 -145.048 56.799 -4.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j02N1 ALA 2 HA 0.02 -0.16 0.23 -0.75 4.34 3.67 2j02N1 ALA 2 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2j02N1 ARG 3 H 0.02 -0.10 0.21 -0.55 8.46 8.03 2j02N1 ARG 3 HA 0.03 0.24 0.83 -0.75 4.34 4.68 2j02N1 ARG 3 HB2 0.02 0.08 -0.06 -0.04 1.90 1.90 2j02N1 ARG 3 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 2j02N1 ARG 3 HG2 0.03 -0.06 0.22 -0.04 1.67 1.81 2j02N1 ARG 3 HG3 0.03 0.06 0.16 -0.04 1.67 1.88 2j02N1 ARG 3 HD2 0.03 0.16 0.10 -0.04 3.22 3.46 2j02N1 ARG 3 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2j02N1 LYS 4 H 0.02 -0.07 0.20 -0.55 8.42 8.01 2j02N1 LYS 4 HA 0.01 0.20 0.62 -0.75 4.32 4.40 2j02N1 LYS 4 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2j02N1 LYS 4 HB3 0.01 -0.15 0.25 -0.04 1.79 1.86 2j02N1 LYS 4 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 2j02N1 LYS 4 HG3 0.01 0.02 -0.13 -0.04 1.46 1.31 2j02N1 LYS 4 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 2j02N1 LYS 4 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2j02N1 LYS 4 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2j02N1 LYS 4 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2j02N1 ALA 5 H 0.02 0.12 0.09 -0.55 8.40 8.07 2j02N1 ALA 5 HA 0.01 0.08 0.30 -0.75 4.34 3.98 2j02N1 ALA 5 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2j02N1 LEU 6 H 0.03 -0.08 -1.14 -0.55 8.37 6.64 2j02N1 LEU 6 HA 0.06 0.10 0.41 -0.75 4.35 4.17 2j02N1 LEU 6 HB2 0.06 0.04 -0.05 -0.04 1.64 1.65 2j02N1 LEU 6 HB3 0.11 0.07 -0.10 -0.04 1.64 1.68 2j02N1 LEU 6 HG 0.04 -0.09 -0.29 -0.04 1.64 1.26 2j02N1 LEU 6 HD13 0.05 0.00 0.05 -0.04 0.93 1.00 2j02N1 LEU 6 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 2j02N1 ILE 7 H 0.03 0.36 0.00 -0.55 8.25 8.09 2j02N1 ILE 7 HA 0.00 0.06 0.28 -0.75 4.18 3.78 2j02N1 ILE 7 HB -0.00 0.05 0.06 -0.04 1.89 1.96 2j02N1 ILE 7 HG12 0.01 0.25 0.18 -0.04 1.49 1.89 2j02N1 ILE 7 HG13 0.00 0.05 -0.25 -0.04 1.21 0.96 2j02N1 ILE 7 HG23 0.02 0.06 0.22 -0.04 0.93 1.20 2j02N1 ILE 7 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2j02N1 GLU 8 H 0.01 0.20 -0.56 -0.55 8.60 7.71 2j02N1 GLU 8 HA -0.01 0.06 0.49 -0.75 4.29 4.08 2j02N1 GLU 8 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 2j02N1 GLU 8 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 2j02N1 GLU 8 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 2j02N1 GLU 8 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 2j02N1 LYS 9 H 0.02 0.47 0.04 -0.55 8.42 8.40 2j02N1 LYS 9 HA 0.02 -0.09 0.35 -0.75 4.32 3.85 2j02N1 LYS 9 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 2j02N1 LYS 9 HB3 0.06 0.02 0.18 -0.04 1.79 2.02 2j02N1 LYS 9 HG2 0.09 0.08 -0.15 -0.04 1.46 1.44 2j02N1 LYS 9 HG3 0.05 -0.07 0.03 -0.04 1.46 1.42 2j02N1 LYS 9 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 2j02N1 LYS 9 HD3 0.08 -0.01 -0.06 -0.04 1.68 1.64 2j02N1 LYS 9 HE2 0.09 0.05 -0.06 -0.04 2.99 3.03 2j02N1 LYS 9 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.93 2j02N1 ALA 10 H -0.02 0.60 -0.42 -0.55 8.40 8.02 2j02N1 ALA 10 HA -0.18 0.02 0.45 -0.75 4.34 3.88 2j02N1 ALA 10 HB3 -0.28 0.01 -0.03 -0.04 1.41 1.07 2j02N1 LYS 11 H -0.06 0.25 -0.10 -0.55 8.42 7.96 2j02N1 LYS 11 HA -0.06 -0.03 0.40 -0.75 4.32 3.87 2j02N1 LYS 11 HB2 -0.03 0.09 0.28 -0.04 1.87 2.18 2j02N1 LYS 11 HB3 -0.03 -0.13 0.02 -0.04 1.79 1.60 2j02N1 LYS 11 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 2j02N1 LYS 11 HG3 -0.04 0.33 0.19 -0.04 1.46 1.90 2j02N1 LYS 11 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 2j02N1 LYS 11 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 2j02N1 LYS 11 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2j02N1 LYS 11 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 2j02N1 ARG 12 H -0.02 0.36 -0.05 -0.55 8.46 8.19 2j02N1 ARG 12 HA -0.02 -0.11 0.38 -0.75 4.34 3.84 2j02N1 ARG 12 HB2 -0.00 0.18 0.01 -0.04 1.90 2.04 2j02N1 ARG 12 HB3 -0.01 -0.13 0.05 -0.04 1.80 1.67 2j02N1 ARG 12 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.57 2j02N1 ARG 12 HG3 -0.01 0.08 0.03 -0.04 1.67 1.73 2j02N1 ARG 12 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2j02N1 ARG 12 HD3 0.00 0.02 -0.10 -0.04 3.22 3.11 2j02N1 THR 13 H -0.02 -0.04 0.22 -0.55 8.28 7.89 2j02N1 THR 13 HA -0.00 0.28 0.78 -0.75 4.39 4.69 2j02N1 THR 13 HB -0.02 -0.11 -0.02 -0.04 4.32 4.13 2j02N1 THR 13 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 2j02N1 PRO 14 HA -0.05 0.01 0.33 -0.51 4.44 4.22 2j02N1 PRO 14 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 2j02N1 PRO 14 HB3 -0.04 0.00 0.11 -0.04 2.02 2.05 2j02N1 PRO 14 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.97 2j02N1 PRO 14 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 2j02N1 PRO 14 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 2j02N1 PRO 14 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 2j02N1 LYS 15 H -0.04 0.05 -0.40 -0.55 8.42 7.48 2j02N1 LYS 15 HA -0.32 0.03 0.68 -0.75 4.32 3.96 2j02N1 LYS 15 HB2 0.02 0.07 0.00 -0.04 1.87 1.93 2j02N1 LYS 15 HB3 0.05 -0.04 0.00 -0.04 1.79 1.77 2j02N1 LYS 15 HG2 -0.06 -0.03 -0.07 -0.04 1.46 1.25 2j02N1 LYS 15 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 2j02N1 LYS 15 HD2 -0.41 -0.04 0.05 -0.04 1.69 1.24 2j02N1 LYS 15 HD3 -0.39 0.05 -0.01 -0.04 1.68 1.30 2j02N1 LYS 15 HE2 -0.08 -0.00 -0.05 -0.04 2.99 2.82 2j02N1 LYS 15 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2j02N1 PHE 16 H -1.01 0.04 0.16 -0.55 8.34 6.98 2j02N1 PHE 16 HA 0.01 -0.01 0.42 -0.75 4.62 4.29 2j02N1 PHE 16 HB2 0.02 -0.04 0.08 -0.04 3.15 3.16 2j02N1 PHE 16 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 2j02N1 PHE 16 HD2 0.01 0.01 0.06 -0.04 7.28 7.31 2j02N1 PHE 16 HE2 0.01 0.02 0.04 -0.04 7.38 7.40 2j02N1 PHE 16 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 2j02N1 LYS 17 H 0.10 0.09 0.14 -0.55 8.42 8.20 2j02N1 LYS 17 HA 0.06 0.23 0.37 -0.75 4.32 4.22 2j02N1 LYS 17 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 2j02N1 LYS 17 HB3 0.04 0.04 0.12 -0.04 1.79 1.95 2j02N1 LYS 17 HG2 0.07 -0.09 0.13 -0.04 1.46 1.53 2j02N1 LYS 17 HG3 0.06 0.00 -0.04 -0.04 1.46 1.44 2j02N1 LYS 17 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 2j02N1 LYS 17 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2j02N1 LYS 17 HE2 0.04 -0.03 0.02 -0.04 2.99 2.99 2j02N1 LYS 17 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2j02N1 VAL 18 H 0.14 -0.10 -0.62 -0.55 8.24 7.11 2j02N1 VAL 18 HA 0.06 0.04 0.32 -0.75 4.13 3.80 2j02N1 VAL 18 HB 0.06 -0.01 0.02 -0.04 2.12 2.15 2j02N1 VAL 18 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2j02N1 VAL 18 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 2j02N1 ARG 19 H 0.14 0.20 -0.11 -0.55 8.46 8.14 2j02N1 ARG 19 HA 0.11 -0.00 0.29 -0.75 4.34 3.98 2j02N1 ARG 19 HB2 0.15 0.17 -0.06 -0.04 1.90 2.12 2j02N1 ARG 19 HB3 0.15 -0.03 0.06 -0.04 1.80 1.94 2j02N1 ARG 19 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.64 2j02N1 ARG 19 HG3 0.15 -0.08 0.02 -0.04 1.67 1.72 2j02N1 ARG 19 HD2 0.20 0.03 -0.07 -0.04 3.22 3.35 2j02N1 ARG 19 HD3 0.11 0.00 -0.03 -0.04 3.22 3.27 2j02N1 ALA 20 H 0.10 0.24 -0.71 -0.55 8.40 7.48 2j02N1 ALA 20 HA 0.05 0.10 0.48 -0.75 4.34 4.22 2j02N1 ALA 20 HB3 0.03 0.00 0.15 -0.04 1.41 1.56 2j02N1 TYR 21 H -0.02 0.25 0.36 -0.55 8.29 8.34 2j02N1 TYR 21 HA 0.02 0.14 1.00 -0.75 4.56 4.96 2j02N1 TYR 21 HB2 0.02 -0.16 0.14 -0.04 3.06 3.01 2j02N1 TYR 21 HB3 0.02 0.03 -0.06 -0.04 2.98 2.93 2j02N1 TYR 21 HD2 0.02 0.24 0.08 -0.04 7.15 7.45 2j02N1 TYR 21 HE2 0.02 -0.08 -0.02 -0.04 6.85 6.72 2j02N1 THR 22 H 0.15 0.01 0.11 -0.55 8.28 8.01 2j02N1 THR 22 HA -0.05 0.20 0.49 -0.75 4.39 4.28 2j02N1 THR 22 HB 0.05 -0.13 0.08 -0.04 4.32 4.28 2j02N1 THR 22 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2j02N1 ARG 23 H 0.02 0.13 0.02 -0.55 8.46 8.08 2j02N1 ARG 23 HA 0.08 0.05 0.41 -0.75 4.34 4.12 2j02N1 ARG 23 HB2 0.01 0.26 0.17 -0.04 1.90 2.30 2j02N1 ARG 23 HB3 -0.06 0.02 -0.19 -0.04 1.80 1.53 2j02N1 ARG 23 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 2j02N1 ARG 23 HG3 0.04 0.04 -0.15 -0.04 1.67 1.56 2j02N1 ARG 23 HD2 0.07 -0.10 -0.60 -0.04 3.22 2.55 2j02N1 ARG 23 HD3 0.13 -0.08 -0.53 -0.04 3.22 2.70 2j02N1 CYS 24 H 0.06 0.71 0.27 -0.55 8.50 8.99 2j02N1 CYS 24 HA 0.05 -0.01 0.29 -0.75 4.58 4.16 2j02N1 CYS 24 HB2 0.05 -0.02 0.17 -0.04 2.97 3.13 2j02N1 CYS 24 HB3 0.04 0.42 0.31 -0.04 2.97 3.70 2j02N1 VAL 25 H 0.03 0.43 0.42 -0.55 8.24 8.57 2j02N1 VAL 25 HA 0.00 0.19 0.63 -0.75 4.13 4.20 2j02N1 VAL 25 HB 0.01 -0.04 0.25 -0.04 2.12 2.29 2j02N1 VAL 25 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 2j02N1 VAL 25 HG23 0.00 0.02 0.14 -0.04 0.95 1.07 2j02N1 ARG 26 H 0.01 -0.05 0.12 -0.55 8.46 7.98 2j02N1 ARG 26 HA 0.00 0.15 0.49 -0.75 4.34 4.22 2j02N1 ARG 26 HB2 0.00 -0.21 0.23 -0.04 1.90 1.88 2j02N1 ARG 26 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 2j02N1 ARG 26 HG2 -0.00 0.09 0.04 -0.04 1.67 1.75 2j02N1 ARG 26 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 2j02N1 ARG 26 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 2j02N1 ARG 26 HD3 -0.02 -0.12 0.03 -0.04 3.22 3.07 2j02N1 CYS 27 H 0.01 -0.08 0.04 -0.55 8.50 7.92 2j02N1 CYS 27 HA 0.01 0.19 0.67 -0.75 4.58 4.70 2j02N1 CYS 27 HB2 0.02 0.06 -0.02 -0.04 2.97 2.99 2j02N1 CYS 27 HB3 0.01 -0.01 0.04 -0.04 2.97 2.97 2j02N1 GLY 28 H 0.02 0.13 0.07 -0.55 8.43 8.10 2j02N1 GLY 28 HA2 0.02 0.26 0.38 -0.51 4.01 4.17 2j02N1 GLY 28 HA3 0.03 0.03 0.41 -0.51 4.01 3.96 2j02N1 ARG 29 H 0.04 0.64 0.19 -0.55 8.46 8.78 2j02N1 ARG 29 HA 0.05 0.15 0.97 -0.75 4.34 4.76 2j02N1 ARG 29 HB2 0.04 -0.04 -0.14 -0.04 1.90 1.71 2j02N1 ARG 29 HB3 0.05 -0.05 0.10 -0.04 1.80 1.86 2j02N1 ARG 29 HG2 0.05 0.07 -0.13 -0.04 1.67 1.62 2j02N1 ARG 29 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 2j02N1 ARG 29 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.16 2j02N1 ARG 29 HD3 0.05 -0.08 0.01 -0.04 3.22 3.16 2j02N1 ALA 30 H 0.07 0.14 0.16 -0.55 8.40 8.22 2j02N1 ALA 30 HA 0.14 0.20 0.65 -0.75 4.34 4.57 2j02N1 ALA 30 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 2j02N1 ARG 31 H 0.05 -0.01 -0.00 -0.55 8.46 7.95 2j02N1 ARG 31 HA 0.04 0.19 0.72 -0.75 4.34 4.53 2j02N1 ARG 31 HB2 0.03 -0.04 0.08 -0.04 1.90 1.94 2j02N1 ARG 31 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 2j02N1 ARG 31 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 2j02N1 ARG 31 HG3 0.02 -0.00 -0.04 -0.04 1.67 1.60 2j02N1 ARG 31 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2j02N1 ARG 31 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 2j02N1 SER 32 H 0.02 0.16 0.14 -0.55 8.46 8.24 2j02N1 SER 32 HA -0.01 0.09 0.39 -0.75 4.49 4.21 2j02N1 SER 32 HB2 0.08 0.03 0.16 -0.04 3.95 4.18 2j02N1 SER 32 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 2j02N1 VAL 33 H 0.04 0.11 -0.11 -0.55 8.24 7.73 2j02N1 VAL 33 HA 0.26 0.19 0.74 -0.75 4.13 4.57 2j02N1 VAL 33 HB 0.10 0.02 -0.18 -0.04 2.12 2.02 2j02N1 VAL 33 HG13 0.13 -0.08 -0.21 -0.04 0.97 0.77 2j02N1 VAL 33 HG23 0.09 0.01 -0.35 -0.04 0.95 0.66 2j02N1 TYR 34 H 0.34 0.24 0.12 -0.55 8.29 8.44 2j02N1 TYR 34 HA 0.10 0.22 0.93 -0.75 4.56 5.06 2j02N1 TYR 34 HB2 0.24 -0.10 -0.04 -0.04 3.06 3.12 2j02N1 TYR 34 HB3 0.23 -0.14 -0.01 -0.04 2.98 3.03 2j02N1 TYR 34 HD2 0.14 -0.06 -0.29 -0.04 7.15 6.90 2j02N1 TYR 34 HE2 0.07 0.02 -0.10 -0.04 6.85 6.81 2j02N1 ARG 35 H 0.13 0.17 0.13 -0.55 8.46 8.33 2j02N1 ARG 35 HA 0.09 0.17 0.52 -0.75 4.34 4.36 2j02N1 ARG 35 HB2 0.09 -0.03 0.06 -0.04 1.90 1.97 2j02N1 ARG 35 HB3 0.06 0.06 0.13 -0.04 1.80 2.01 2j02N1 ARG 35 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2j02N1 ARG 35 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 2j02N1 ARG 35 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 2j02N1 ARG 35 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 2j02N1 PHE 36 H 0.35 -0.15 -0.44 -0.55 8.34 7.54 2j02N1 PHE 36 HA -0.04 0.24 0.61 -0.75 4.62 4.67 2j02N1 PHE 36 HB2 -0.03 0.05 0.03 -0.04 3.15 3.15 2j02N1 PHE 36 HB3 0.01 -0.06 0.11 -0.04 3.06 3.08 2j02N1 PHE 36 HD2 -0.94 0.01 0.06 -0.04 7.28 6.37 2j02N1 PHE 36 HE2 -0.98 0.04 0.00 -0.04 7.38 6.40 2j02N1 PHE 36 HZ -0.29 0.07 -0.01 -0.04 7.32 7.04 2j02N1 PHE 37 H -0.33 0.13 0.07 -0.55 8.34 7.66 2j02N1 PHE 37 HA -0.34 0.10 0.35 -0.75 4.62 3.98 2j02N1 PHE 37 HB2 0.02 -0.08 -0.01 -0.04 3.15 3.04 2j02N1 PHE 37 HB3 -0.05 -0.03 -0.04 -0.04 3.06 2.90 2j02N1 PHE 37 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 2j02N1 PHE 37 HE2 0.07 0.04 -0.02 -0.04 7.38 7.43 2j02N1 PHE 37 HZ 0.12 0.06 -0.03 -0.04 7.32 7.43 2j02N1 GLY 38 H 0.20 0.08 -0.16 -0.55 8.43 8.01 2j02N1 GLY 38 HA2 0.09 0.13 0.40 -0.51 4.01 4.11 2j02N1 GLY 38 HA3 0.03 0.13 0.63 -0.51 4.01 4.29 2j02N1 LEU 39 H 0.15 -0.01 -0.14 -0.55 8.37 7.82 2j02N1 LEU 39 HA 0.03 0.05 0.93 -0.75 4.35 4.61 2j02N1 LEU 39 HB2 -0.13 0.00 -0.04 -0.04 1.64 1.43 2j02N1 LEU 39 HB3 -0.07 -0.13 0.12 -0.04 1.64 1.52 2j02N1 LEU 39 HG 0.10 0.08 -0.47 -0.04 1.64 1.30 2j02N1 LEU 39 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 2j02N1 LEU 39 HD23 0.01 0.04 -0.13 -0.04 0.89 0.76 2j02N1 CYS 40 H 0.01 0.01 0.25 -0.55 8.50 8.22 2j02N1 CYS 40 HA 0.14 0.43 0.86 -0.75 4.58 5.26 2j02N1 CYS 40 HB2 0.07 0.17 0.14 -0.04 2.97 3.31 2j02N1 CYS 40 HB3 0.05 0.07 0.12 -0.04 2.97 3.17 2j02N1 ARG 41 H 0.14 0.48 0.23 -0.55 8.46 8.76 2j02N1 ARG 41 HA -0.03 0.05 0.31 -0.75 4.34 3.91 2j02N1 ARG 41 HB2 0.06 0.03 0.05 -0.04 1.90 2.01 2j02N1 ARG 41 HB3 0.16 0.10 0.16 -0.04 1.80 2.18 2j02N1 ARG 41 HG2 0.07 0.06 0.08 -0.04 1.67 1.84 2j02N1 ARG 41 HG3 0.04 -0.27 0.06 -0.04 1.67 1.45 2j02N1 ARG 41 HD2 0.03 0.02 -0.12 -0.04 3.22 3.11 2j02N1 ARG 41 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 2j02N1 ILE 42 H 0.02 0.08 -0.20 -0.55 8.25 7.60 2j02N1 ILE 42 HA 0.00 0.10 0.28 -0.75 4.18 3.81 2j02N1 ILE 42 HB 0.01 -0.14 0.08 -0.04 1.89 1.80 2j02N1 ILE 42 HG12 0.03 -0.10 0.06 -0.04 1.49 1.44 2j02N1 ILE 42 HG13 0.02 0.05 0.02 -0.04 1.21 1.26 2j02N1 ILE 42 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2j02N1 ILE 42 HD13 0.02 0.02 -0.01 -0.04 0.88 0.88 2j02N1 CYS 43 H -0.01 -0.03 -0.10 -0.55 8.50 7.81 2j02N1 CYS 43 HA -0.03 0.07 0.37 -0.75 4.58 4.24 2j02N1 CYS 43 HB2 -0.03 -0.26 0.28 -0.04 2.97 2.93 2j02N1 CYS 43 HB3 -0.04 0.08 0.10 -0.04 2.97 3.07 2j02N1 LEU 44 H -0.13 0.54 -0.03 -0.55 8.37 8.21 2j02N1 LEU 44 HA -0.29 -0.03 0.29 -0.75 4.35 3.56 2j02N1 LEU 44 HB2 -0.51 -0.09 -0.05 -0.04 1.64 0.95 2j02N1 LEU 44 HB3 -0.30 0.15 -0.04 -0.04 1.64 1.41 2j02N1 LEU 44 HG -0.33 0.04 -0.16 -0.04 1.64 1.15 2j02N1 LEU 44 HD13 -0.74 -0.02 -0.24 -0.04 0.93 -0.11 2j02N1 LEU 44 HD23 -0.61 -0.01 -0.09 -0.04 0.89 0.13 2j02N1 ARG 45 H -0.17 0.47 -0.06 -0.55 8.46 8.15 2j02N1 ARG 45 HA -0.29 -0.04 0.33 -0.75 4.34 3.58 2j02N1 ARG 45 HB2 -0.09 -0.03 0.13 -0.04 1.90 1.87 2j02N1 ARG 45 HB3 -0.04 0.14 0.09 -0.04 1.80 1.95 2j02N1 ARG 45 HG2 0.08 0.01 -0.10 -0.04 1.67 1.62 2j02N1 ARG 45 HG3 -0.17 -0.04 0.05 -0.04 1.67 1.48 2j02N1 ARG 45 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.27 2j02N1 ARG 45 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2j02N1 GLU 46 H -0.07 0.49 -0.32 -0.55 8.60 8.15 2j02N1 GLU 46 HA 0.08 -0.00 0.42 -0.75 4.29 4.03 2j02N1 GLU 46 HB2 -0.03 0.13 0.31 -0.04 2.09 2.46 2j02N1 GLU 46 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 2j02N1 GLU 46 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2j02N1 GLU 46 HG3 -0.00 0.37 0.01 -0.04 2.34 2.67 2j02N1 LEU 47 H -0.08 0.40 0.09 -0.55 8.37 8.24 2j02N1 LEU 47 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 2j02N1 LEU 47 HB2 -0.12 0.07 0.06 -0.04 1.64 1.61 2j02N1 LEU 47 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.42 2j02N1 LEU 47 HG -0.06 0.04 0.02 -0.04 1.64 1.61 2j02N1 LEU 47 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2j02N1 LEU 47 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.84 2j02N1 ALA 48 H -0.19 0.81 -0.17 -0.55 8.40 8.30 2j02N1 ALA 48 HA -0.11 -0.05 0.24 -0.75 4.34 3.67 2j02N1 ALA 48 HB3 -0.32 0.03 -0.03 -0.04 1.41 1.04 2j02N1 HIS 49 H -0.17 0.55 -0.27 -0.55 8.41 7.97 2j02N1 HIS 49 HA -0.02 0.00 0.45 -0.75 4.63 4.32 2j02N1 HIS 49 HB2 -0.02 0.15 0.19 -0.04 3.26 3.55 2j02N1 HIS 49 HB3 -0.02 -0.08 0.07 -0.04 3.20 3.13 2j02N1 HIS 49 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.80 2j02N1 HIS 49 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2j02N1 LYS 50 H 0.03 0.39 -0.08 -0.55 8.42 8.22 2j02N1 LYS 50 HA 0.04 0.05 0.55 -0.75 4.32 4.21 2j02N1 LYS 50 HB2 0.01 0.01 0.24 -0.04 1.87 2.09 2j02N1 LYS 50 HB3 0.01 -0.06 0.03 -0.04 1.79 1.74 2j02N1 LYS 50 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2j02N1 LYS 50 HG3 0.03 0.09 0.03 -0.04 1.46 1.56 2j02N1 LYS 50 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2j02N1 LYS 50 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2j02N1 LYS 50 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2j02N1 LYS 50 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2j02N1 GLY 51 H 0.00 0.48 0.03 -0.55 8.43 8.40 2j02N1 GLY 51 HA2 0.02 0.14 0.27 -0.51 4.01 3.93 2j02N1 GLY 51 HA3 0.02 0.20 0.84 -0.51 4.01 4.56 2j02N1 GLN 52 H 0.01 0.13 -0.02 -0.55 8.47 8.04 2j02N1 GLN 52 HA 0.02 0.09 0.30 -0.75 4.36 4.02 2j02N1 GLN 52 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 2j02N1 GLN 52 HB3 0.01 0.00 0.15 -0.04 2.02 2.14 2j02N1 GLN 52 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2j02N1 GLN 52 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 2j02N1 GLN 52 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2j02N1 GLN 52 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 2j02N1 LEU 53 H 0.02 0.11 -1.28 -0.55 8.37 6.68 2j02N1 LEU 53 HA 0.11 0.18 0.83 -0.75 4.35 4.72 2j02N1 LEU 53 HB2 0.01 0.03 -0.02 -0.04 1.64 1.61 2j02N1 LEU 53 HB3 0.19 -0.00 -0.01 -0.04 1.64 1.78 2j02N1 LEU 53 HG -0.03 -0.10 -0.47 -0.04 1.64 1.00 2j02N1 LEU 53 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.49 2j02N1 LEU 53 HD23 0.17 0.03 -0.01 -0.04 0.89 1.04 2j02N1 PRO 54 HA 0.05 0.02 0.42 -0.51 4.44 4.42 2j02N1 PRO 54 HB2 0.06 -0.01 0.06 -0.04 2.28 2.35 2j02N1 PRO 54 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 2j02N1 PRO 54 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2j02N1 PRO 54 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 2j02N1 PRO 54 HD2 0.10 0.04 0.16 -0.04 3.68 3.94 2j02N1 PRO 54 HD3 0.06 0.43 0.01 -0.04 3.65 4.11 2j02N1 GLY 55 H 0.05 0.14 0.16 -0.55 8.43 8.23 2j02N1 GLY 55 HA2 0.04 -0.00 0.34 -0.51 4.01 3.89 2j02N1 GLY 55 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 2j02N1 VAL 56 H 0.10 0.39 -0.83 -0.55 8.24 7.35 2j02N1 VAL 56 HA 0.11 -0.01 0.55 -0.75 4.13 4.03 2j02N1 VAL 56 HB 0.09 0.15 0.08 -0.04 2.12 2.39 2j02N1 VAL 56 HG13 0.05 -0.04 -0.13 -0.04 0.97 0.80 2j02N1 VAL 56 HG23 0.39 0.02 -0.13 -0.04 0.95 1.20 2j02N1 ARG 57 H 0.06 0.17 0.18 -0.55 8.46 8.32 2j02N1 ARG 57 HA 0.03 0.21 0.85 -0.75 4.34 4.68 2j02N1 ARG 57 HB2 0.04 0.06 -0.29 -0.04 1.90 1.67 2j02N1 ARG 57 HB3 0.05 -0.04 -0.07 -0.04 1.80 1.70 2j02N1 ARG 57 HG2 0.04 0.11 -0.22 -0.04 1.67 1.55 2j02N1 ARG 57 HG3 0.03 0.00 0.01 -0.04 1.67 1.68 2j02N1 ARG 57 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 2j02N1 ARG 57 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 2j02N1 LYS 58 H 0.03 0.19 0.07 -0.55 8.42 8.16 2j02N1 LYS 58 HA 0.02 -0.02 0.38 -0.75 4.32 3.94 2j02N1 LYS 58 HB2 0.04 0.01 0.17 -0.04 1.87 2.05 2j02N1 LYS 58 HB3 0.03 0.02 0.17 -0.04 1.79 1.97 2j02N1 LYS 58 HG2 0.07 -0.02 0.04 -0.04 1.46 1.51 2j02N1 LYS 58 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 2j02N1 LYS 58 HD2 0.00 0.04 -0.05 -0.04 1.69 1.65 2j02N1 LYS 58 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2j02N1 LYS 58 HE2 0.06 -0.02 0.00 -0.04 2.99 2.98 2j02N1 LYS 58 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2j02N1 ALA 59 H 0.05 0.05 0.34 -0.55 8.40 8.30 2j02N1 ALA 59 HA 0.11 0.03 0.32 -0.75 4.34 4.05 2j02N1 ALA 59 HB3 0.19 -0.02 0.09 -0.04 1.41 1.63 2j02N1 SER 60 H 0.18 0.19 0.10 -0.55 8.46 8.39 2j02N1 SER 60 HA -0.05 0.01 0.60 -0.75 4.49 4.30 2j02N1 SER 60 HB2 0.06 -0.01 0.04 -0.04 3.95 3.99 2j02N1 SER 60 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.87 2j02N1 TRP 61 H -0.14 0.11 0.02 -0.55 7.97 7.41 2j02N1 TRP 61 HA 0.00 0.20 0.47 -0.75 4.62 4.55 2j02N1 TRP 61 HB2 0.00 0.04 0.07 -0.04 3.23 3.30 2j02N1 TRP 61 HB3 0.00 0.03 -0.28 -0.04 3.23 2.94 2j02N1 TRP 61 HD1 0.00 0.01 0.02 -0.04 7.22 7.22 2j02N1 TRP 61 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 2j02N1 TRP 61 HE3 0.01 -0.05 -0.17 -0.04 7.59 7.34 2j02N1 TRP 61 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2j02N1 TRP 61 HZ3 0.01 -0.00 -0.05 -0.04 7.13 7.05 2j02N1 TRP 61 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14