============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 9.526 -7.389 -3.284 -99.200 -91.000 TYR 17 0.840 -4.052 11.258 -1.832 -99.200 -91.000 TYR 18 0.840 -5.071 8.594 9.138 -99.200 -91.000 PHE 20 1.000 -8.358 7.845 -0.658 -99.200 -91.000 PHE 36 1.000 -3.191 7.061 -2.978 -99.200 -91.000 TRP 41 1.040 -8.512 10.421 -9.247 -99.200 -91.000 TRP6 41 1.020 -7.898 9.689 -7.091 -99.200 -91.000 PHE 47 1.000 1.397 9.310 0.010 -99.200 -91.000 HIS 61 0.900 -9.685 -22.892 2.082 -99.200 -91.000 HIS 62 0.900 -11.900 -20.593 -4.585 -99.200 -91.000 HIS 63 0.900 -15.338 -25.407 3.965 -99.200 -91.000 HIS 64 0.900 -15.721 -30.317 0.929 -99.200 -91.000 HIS 65 0.900 -22.693 -27.761 4.828 -99.200 -91.000 HIS 66 0.900 -16.945 -32.847 6.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A3 MET 1 HA 0.03 -0.12 0.21 -0.75 4.52 3.89 2jz2A3 MET 1 HB2 0.04 0.03 -0.09 -0.04 2.15 2.10 2jz2A3 MET 1 HB3 0.01 -0.02 0.03 -0.04 2.03 2.00 2jz2A3 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.60 2jz2A3 MET 1 HG3 0.01 -0.01 -0.10 -0.04 2.56 2.42 2jz2A3 MET 1 HE3 -0.12 -0.00 -0.12 -0.04 2.10 1.81 2jz2A3 ILE 2 H 0.06 0.07 0.09 -0.55 8.25 7.92 2jz2A3 ILE 2 HA 0.07 0.20 0.86 -0.75 4.18 4.56 2jz2A3 ILE 2 HB 0.04 -0.07 0.03 -0.04 1.89 1.85 2jz2A3 ILE 2 HG12 0.03 0.04 -0.10 -0.04 1.49 1.43 2jz2A3 ILE 2 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 2jz2A3 ILE 2 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 2jz2A3 ILE 2 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 2jz2A3 PHE 3 H 0.13 0.25 0.09 -0.55 8.34 8.25 2jz2A3 PHE 3 HA -0.01 0.13 0.76 -0.75 4.62 4.75 2jz2A3 PHE 3 HB2 -0.00 0.03 -0.41 -0.04 3.15 2.72 2jz2A3 PHE 3 HB3 -0.01 0.01 -0.10 -0.04 3.06 2.93 2jz2A3 PHE 3 HD2 -0.01 0.07 -0.04 -0.04 7.28 7.26 2jz2A3 PHE 3 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.34 2jz2A3 PHE 3 HZ -0.01 -0.04 0.02 -0.04 7.32 7.26 2jz2A3 PRO 4 HA -0.14 -0.01 0.28 -0.51 4.44 4.06 2jz2A3 PRO 4 HB2 -0.35 0.06 0.05 -0.04 2.28 2.00 2jz2A3 PRO 4 HB3 -0.20 0.24 -0.17 -0.04 2.02 1.85 2jz2A3 PRO 4 HG2 -0.51 0.11 0.13 -0.04 2.03 1.72 2jz2A3 PRO 4 HG3 -0.28 -0.39 0.12 -0.04 2.03 1.43 2jz2A3 PRO 4 HD2 -2.06 0.17 0.22 -0.04 3.68 1.97 2jz2A3 PRO 4 HD3 -0.46 0.10 0.18 -0.04 3.65 3.43 2jz2A3 GLY 5 H -0.05 0.60 0.33 -0.55 8.43 8.77 2jz2A3 GLY 5 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2jz2A3 GLY 5 HA3 0.05 0.17 0.85 -0.51 4.01 4.57 2jz2A3 ALA 6 H 0.03 0.29 0.01 -0.55 8.40 8.18 2jz2A3 ALA 6 HA 0.03 0.16 0.75 -0.75 4.34 4.53 2jz2A3 ALA 6 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 2jz2A3 THR 7 H 0.01 0.22 0.15 -0.55 8.28 8.11 2jz2A3 THR 7 HA -0.02 0.24 0.88 -0.75 4.39 4.74 2jz2A3 THR 7 HB 0.01 -0.02 -0.09 -0.04 4.32 4.18 2jz2A3 THR 7 HG23 0.00 0.00 -0.24 -0.04 1.22 0.94 2jz2A3 VAL 8 H -0.02 0.78 0.33 -0.55 8.24 8.78 2jz2A3 VAL 8 HA 0.01 0.20 1.03 -0.75 4.13 4.61 2jz2A3 VAL 8 HB -0.00 -0.00 -0.20 -0.04 2.12 1.88 2jz2A3 VAL 8 HG13 0.01 -0.01 -0.35 -0.04 0.97 0.57 2jz2A3 VAL 8 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 2jz2A3 ARG 9 H 0.01 0.80 0.27 -0.55 8.46 8.99 2jz2A3 ARG 9 HA 0.04 0.18 1.03 -0.75 4.34 4.83 2jz2A3 ARG 9 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 2jz2A3 ARG 9 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 2jz2A3 ARG 9 HG2 -0.01 0.00 -0.35 -0.04 1.67 1.27 2jz2A3 ARG 9 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.54 2jz2A3 ARG 9 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.06 2jz2A3 ARG 9 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2jz2A3 VAL 10 H 0.08 0.64 0.30 -0.55 8.24 8.71 2jz2A3 VAL 10 HA -0.07 0.03 0.56 -0.75 4.13 3.89 2jz2A3 VAL 10 HB 0.15 0.21 0.27 -0.04 2.12 2.71 2jz2A3 VAL 10 HG13 -0.27 -0.06 -0.18 -0.04 0.97 0.41 2jz2A3 VAL 10 HG23 0.12 0.01 -0.00 -0.04 0.95 1.03 2jz2A3 THR 11 H 0.03 0.62 0.45 -0.55 8.28 8.83 2jz2A3 THR 11 HA 0.43 0.19 0.71 -0.75 4.39 4.96 2jz2A3 THR 11 HB 0.13 -0.05 0.14 -0.04 4.32 4.50 2jz2A3 THR 11 HG23 0.10 0.01 -0.17 -0.04 1.22 1.11 2jz2A3 ASN 12 H 0.07 0.07 -0.28 -0.55 8.53 7.84 2jz2A3 ASN 12 HA 0.00 0.08 0.70 -0.75 4.76 4.79 2jz2A3 ASN 12 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 2jz2A3 ASN 12 HB3 0.06 -0.02 0.12 -0.04 2.79 2.90 2jz2A3 ASN 12 HD21 0.23 0.00 0.02 -0.04 7.03 7.24 2jz2A3 ASN 12 HD22 0.13 0.05 -0.01 -0.04 7.74 7.87 2jz2A3 VAL 13 H -0.12 0.23 0.24 -0.55 8.24 8.03 2jz2A3 VAL 13 HA -0.76 0.15 0.24 -0.75 4.13 3.01 2jz2A3 VAL 13 HB -0.14 -0.06 0.08 -0.04 2.12 1.96 2jz2A3 VAL 13 HG13 -0.23 0.01 0.02 -0.04 0.97 0.72 2jz2A3 VAL 13 HG23 -0.23 0.03 0.10 -0.04 0.95 0.81 2jz2A3 ASP 14 H -0.05 -0.06 -0.32 -0.55 8.40 7.42 2jz2A3 ASP 14 HA -0.03 0.17 0.50 -0.75 4.63 4.51 2jz2A3 ASP 14 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 2jz2A3 ASP 14 HB3 0.02 -0.07 0.02 -0.04 2.70 2.64 2jz2A3 ASP 15 H 0.04 0.12 -0.37 -0.55 8.40 7.64 2jz2A3 ASP 15 HA 0.11 0.13 0.50 -0.75 4.63 4.61 2jz2A3 ASP 15 HB2 0.22 -0.03 0.03 -0.04 2.71 2.88 2jz2A3 ASP 15 HB3 0.18 0.08 -0.01 -0.04 2.70 2.91 2jz2A3 THR 16 H 0.09 0.11 0.16 -0.55 8.28 8.08 2jz2A3 THR 16 HA 0.03 0.24 0.45 -0.75 4.39 4.35 2jz2A3 THR 16 HB -0.21 -0.05 0.08 -0.04 4.32 4.10 2jz2A3 THR 16 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 2jz2A3 TYR 17 H 0.22 0.01 -0.16 -0.55 8.29 7.81 2jz2A3 TYR 17 HA 0.40 0.15 0.35 -0.75 4.56 4.71 2jz2A3 TYR 17 HB2 0.11 -0.02 0.03 -0.04 3.06 3.14 2jz2A3 TYR 17 HB3 0.06 -0.01 0.16 -0.04 2.98 3.15 2jz2A3 TYR 17 HD2 -0.36 -0.02 -0.01 -0.04 7.15 6.73 2jz2A3 TYR 17 HE2 -0.14 0.01 -0.05 -0.04 6.85 6.63 2jz2A3 TYR 18 H 0.24 0.16 -1.23 -0.55 8.29 6.90 2jz2A3 TYR 18 HA 0.05 0.30 0.48 -0.75 4.56 4.64 2jz2A3 TYR 18 HB2 0.03 0.24 -0.05 -0.04 3.06 3.24 2jz2A3 TYR 18 HB3 0.01 0.06 0.10 -0.04 2.98 3.11 2jz2A3 TYR 18 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 2jz2A3 TYR 18 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2jz2A3 ARG 19 H 0.01 0.35 0.44 -0.55 8.46 8.70 2jz2A3 ARG 19 HA -0.32 0.01 0.26 -0.75 4.34 3.54 2jz2A3 ARG 19 HB2 -0.33 -0.08 0.11 -0.04 1.90 1.57 2jz2A3 ARG 19 HB3 -0.28 0.34 0.32 -0.04 1.80 2.15 2jz2A3 ARG 19 HG2 -0.40 -0.03 -0.46 -0.04 1.67 0.73 2jz2A3 ARG 19 HG3 -1.20 -0.05 -0.33 -0.04 1.67 0.05 2jz2A3 ARG 19 HD2 -0.35 -0.05 -0.06 -0.04 3.22 2.72 2jz2A3 ARG 19 HD3 -0.22 0.08 -0.08 -0.04 3.22 2.96 2jz2A3 PHE 20 H 0.18 0.38 0.26 -0.55 8.34 8.60 2jz2A3 PHE 20 HA 0.13 0.14 0.76 -0.75 4.62 4.89 2jz2A3 PHE 20 HB2 0.43 0.03 0.16 -0.04 3.15 3.73 2jz2A3 PHE 20 HB3 0.49 -0.01 0.02 -0.04 3.06 3.53 2jz2A3 PHE 20 HD2 0.23 0.01 0.05 -0.04 7.28 7.53 2jz2A3 PHE 20 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 2jz2A3 PHE 20 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.19 2jz2A3 GLU 21 H 0.27 0.21 0.21 -0.55 8.60 8.75 2jz2A3 GLU 21 HA 0.10 0.22 1.10 -0.75 4.29 4.95 2jz2A3 GLU 21 HB2 0.07 -0.02 0.14 -0.04 2.09 2.24 2jz2A3 GLU 21 HB3 0.04 0.02 -0.08 -0.04 1.99 1.94 2jz2A3 GLU 21 HG2 0.03 -0.02 -0.14 -0.04 2.34 2.17 2jz2A3 GLU 21 HG3 0.04 0.02 -0.31 -0.04 2.34 2.05 2jz2A3 GLY 22 H -0.02 0.54 0.30 -0.55 8.43 8.70 2jz2A3 GLY 22 HA2 -0.06 0.22 1.04 -0.51 4.01 4.70 2jz2A3 GLY 22 HA3 -0.28 0.09 0.27 -0.51 4.01 3.58 2jz2A3 LEU 23 H -0.14 0.28 0.28 -0.55 8.37 8.24 2jz2A3 LEU 23 HA -0.05 0.26 0.77 -0.75 4.35 4.58 2jz2A3 LEU 23 HB2 -0.09 -0.07 0.11 -0.04 1.64 1.55 2jz2A3 LEU 23 HB3 -0.05 0.08 -0.05 -0.04 1.64 1.57 2jz2A3 LEU 23 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 2jz2A3 LEU 23 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 2jz2A3 LEU 23 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 2jz2A3 VAL 24 H -0.05 0.74 0.28 -0.55 8.24 8.66 2jz2A3 VAL 24 HA -0.08 0.25 0.76 -0.75 4.13 4.31 2jz2A3 VAL 24 HB -0.04 -0.06 0.17 -0.04 2.12 2.14 2jz2A3 VAL 24 HG13 -0.07 -0.04 -0.37 -0.04 0.97 0.45 2jz2A3 VAL 24 HG23 -0.03 0.05 -0.18 -0.04 0.95 0.75 2jz2A3 GLN 25 H -0.09 0.78 0.37 -0.55 8.47 8.98 2jz2A3 GLN 25 HA -0.08 0.12 0.62 -0.75 4.36 4.27 2jz2A3 GLN 25 HB2 -0.08 -0.02 0.13 -0.04 2.15 2.14 2jz2A3 GLN 25 HB3 -0.07 0.01 -0.00 -0.04 2.02 1.91 2jz2A3 GLN 25 HG2 -0.08 -0.02 -0.04 -0.04 2.40 2.21 2jz2A3 GLN 25 HG3 -0.07 0.03 -0.01 -0.04 2.39 2.29 2jz2A3 GLN 25 HE21 -0.08 0.02 -0.30 -0.04 6.97 6.56 2jz2A3 GLN 25 HE22 -0.12 0.12 -0.09 -0.04 7.69 7.56 2jz2A3 ARG 26 H -0.08 0.15 0.07 -0.55 8.46 8.04 2jz2A3 ARG 26 HA -0.14 0.11 0.53 -0.75 4.34 4.08 2jz2A3 ARG 26 HB2 -0.08 0.05 -0.08 -0.04 1.90 1.75 2jz2A3 ARG 26 HB3 -0.09 0.23 -0.14 -0.04 1.80 1.76 2jz2A3 ARG 26 HG2 -0.07 -0.07 -0.19 -0.04 1.67 1.31 2jz2A3 ARG 26 HG3 -0.06 -0.10 -0.12 -0.04 1.67 1.35 2jz2A3 ARG 26 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.02 2jz2A3 ARG 26 HD3 -0.05 0.03 -0.14 -0.04 3.22 3.02 2jz2A3 VAL 27 H -0.15 0.25 0.11 -0.55 8.24 7.90 2jz2A3 VAL 27 HA -0.04 0.25 1.11 -0.75 4.13 4.69 2jz2A3 VAL 27 HB -0.09 0.04 0.21 -0.04 2.12 2.24 2jz2A3 VAL 27 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2jz2A3 VAL 27 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.65 2jz2A3 SER 28 H -0.03 0.41 -0.05 -0.55 8.46 8.24 2jz2A3 SER 28 HA -0.03 0.16 0.52 -0.75 4.49 4.38 2jz2A3 SER 28 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2jz2A3 SER 28 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 2jz2A3 ASP 29 H -0.02 0.27 -0.80 -0.55 8.40 7.30 2jz2A3 ASP 29 HA 0.00 0.00 0.33 -0.75 4.63 4.21 2jz2A3 ASP 29 HB2 -0.00 0.01 -0.07 -0.04 2.71 2.61 2jz2A3 ASP 29 HB3 -0.00 0.20 0.18 -0.04 2.70 3.04 2jz2A3 GLY 30 H 0.01 0.14 0.01 -0.55 8.43 8.05 2jz2A3 GLY 30 HA2 0.02 -0.01 0.37 -0.51 4.01 3.89 2jz2A3 GLY 30 HA3 0.01 0.25 0.75 -0.51 4.01 4.51 2jz2A3 LYS 31 H 0.00 0.17 -0.78 -0.55 8.42 7.27 2jz2A3 LYS 31 HA 0.04 0.15 1.03 -0.75 4.32 4.78 2jz2A3 LYS 31 HB2 -0.00 0.04 -0.11 -0.04 1.87 1.75 2jz2A3 LYS 31 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 2jz2A3 LYS 31 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 2jz2A3 LYS 31 HG3 0.02 -0.06 -0.38 -0.04 1.46 1.00 2jz2A3 LYS 31 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 2jz2A3 LYS 31 HD3 -0.00 0.08 -0.08 -0.04 1.68 1.64 2jz2A3 LYS 31 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2jz2A3 LYS 31 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.81 2jz2A3 ALA 32 H 0.04 0.78 0.26 -0.55 8.40 8.94 2jz2A3 ALA 32 HA -0.02 0.24 0.96 -0.75 4.34 4.76 2jz2A3 ALA 32 HB3 0.01 0.01 -0.22 -0.04 1.41 1.17 2jz2A3 ALA 33 H -0.04 0.58 0.28 -0.55 8.40 8.67 2jz2A3 ALA 33 HA -0.05 0.13 0.77 -0.75 4.34 4.43 2jz2A3 ALA 33 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 2jz2A3 VAL 34 H -0.05 0.84 0.30 -0.55 8.24 8.78 2jz2A3 VAL 34 HA -0.18 0.31 0.88 -0.75 4.13 4.39 2jz2A3 VAL 34 HB -0.17 0.03 0.09 -0.04 2.12 2.03 2jz2A3 VAL 34 HG13 -0.50 0.01 -0.29 -0.04 0.97 0.15 2jz2A3 VAL 34 HG23 0.03 0.00 -0.26 -0.04 0.95 0.69 2jz2A3 LEU 35 H -0.25 0.68 0.30 -0.55 8.37 8.55 2jz2A3 LEU 35 HA -0.28 0.12 0.88 -0.75 4.35 4.32 2jz2A3 LEU 35 HB2 -0.16 -0.01 0.06 -0.04 1.64 1.49 2jz2A3 LEU 35 HB3 -0.17 -0.07 0.17 -0.04 1.64 1.53 2jz2A3 LEU 35 HG -0.18 0.07 -0.30 -0.04 1.64 1.19 2jz2A3 LEU 35 HD13 -0.17 -0.00 -0.15 -0.04 0.93 0.57 2jz2A3 LEU 35 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 2jz2A3 PHE 36 H -0.24 0.72 0.37 -0.55 8.34 8.64 2jz2A3 PHE 36 HA -0.11 0.17 0.93 -0.75 4.62 4.85 2jz2A3 PHE 36 HB2 -0.51 0.00 0.11 -0.04 3.15 2.71 2jz2A3 PHE 36 HB3 -0.21 -0.00 -0.02 -0.04 3.06 2.78 2jz2A3 PHE 36 HD2 -0.19 0.07 -0.01 -0.04 7.28 7.11 2jz2A3 PHE 36 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.28 2jz2A3 PHE 36 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 2jz2A3 GLU 37 H 0.12 0.24 0.11 -0.55 8.60 8.52 2jz2A3 GLU 37 HA -0.12 0.31 0.96 -0.75 4.29 4.68 2jz2A3 GLU 37 HB2 -0.06 -0.03 -0.29 -0.04 2.09 1.67 2jz2A3 GLU 37 HB3 0.04 0.00 0.08 -0.04 1.99 2.06 2jz2A3 GLU 37 HG2 -0.05 0.07 -0.07 -0.04 2.34 2.25 2jz2A3 GLU 37 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.18 2jz2A3 ASN 38 H 0.23 0.85 0.09 -0.55 8.53 9.15 2jz2A3 ASN 38 HA 0.24 0.17 0.86 -0.75 4.76 5.27 2jz2A3 ASN 38 HB2 0.52 0.03 -0.14 -0.04 2.88 3.26 2jz2A3 ASN 38 HB3 0.67 -0.04 0.14 -0.04 2.79 3.52 2jz2A3 ASN 38 HD21 0.04 -0.02 0.01 -0.04 7.03 7.01 2jz2A3 ASN 38 HD22 0.08 0.02 -0.02 -0.04 7.74 7.78 2jz2A3 GLY 39 H 0.13 0.22 -0.01 -0.55 8.43 8.23 2jz2A3 GLY 39 HA2 0.09 0.06 0.37 -0.51 4.01 4.02 2jz2A3 GLY 39 HA3 0.11 0.05 0.49 -0.51 4.01 4.15 2jz2A3 ASN 40 H 0.15 0.23 0.38 -0.55 8.53 8.74 2jz2A3 ASN 40 HA 0.07 0.21 0.85 -0.75 4.76 5.14 2jz2A3 ASN 40 HB2 0.10 -0.00 0.09 -0.04 2.88 3.02 2jz2A3 ASN 40 HB3 0.08 0.00 0.10 -0.04 2.79 2.93 2jz2A3 ASN 40 HD21 0.06 0.00 0.00 -0.04 7.03 7.05 2jz2A3 ASN 40 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2jz2A3 TRP 41 H 0.29 0.34 0.09 -0.55 7.97 8.15 2jz2A3 TRP 41 HA 0.02 0.13 0.67 -0.75 4.62 4.68 2jz2A3 TRP 41 HB2 0.02 -0.00 0.09 -0.04 3.23 3.30 2jz2A3 TRP 41 HB3 0.03 0.09 0.19 -0.04 3.23 3.50 2jz2A3 TRP 41 HD1 0.02 -0.00 0.04 -0.04 7.22 7.24 2jz2A3 TRP 41 HE1 0.02 -0.00 -0.05 -0.04 10.20 10.13 2jz2A3 TRP 41 HE3 0.03 -0.06 -0.15 -0.04 7.59 7.36 2jz2A3 TRP 41 HZ2 0.04 -0.00 -0.12 -0.04 7.44 7.31 2jz2A3 TRP 41 HZ3 -0.20 -0.02 -0.22 -0.04 7.13 6.66 2jz2A3 TRP 41 HH2 -0.16 -0.01 -0.12 -0.04 7.19 6.86 2jz2A3 ASP 42 H -0.54 0.25 0.24 -0.55 8.40 7.80 2jz2A3 ASP 42 HA -0.76 0.34 0.82 -0.75 4.63 4.28 2jz2A3 ASP 42 HB2 -0.27 0.01 0.09 -0.04 2.71 2.50 2jz2A3 ASP 42 HB3 -0.20 0.03 -0.19 -0.04 2.70 2.30 2jz2A3 LYS 43 H -0.53 0.53 0.22 -0.55 8.42 8.08 2jz2A3 LYS 43 HA -0.25 0.06 0.58 -0.75 4.32 3.97 2jz2A3 LYS 43 HB2 -0.47 0.12 -0.23 -0.04 1.87 1.25 2jz2A3 LYS 43 HB3 -0.31 -0.06 -0.01 -0.04 1.79 1.38 2jz2A3 LYS 43 HG2 0.01 0.01 -0.31 -0.04 1.46 1.13 2jz2A3 LYS 43 HG3 0.02 0.03 0.04 -0.04 1.46 1.52 2jz2A3 LYS 43 HD2 0.48 0.02 -0.05 -0.04 1.69 2.10 2jz2A3 LYS 43 HD3 0.34 -0.04 -0.09 -0.04 1.68 1.85 2jz2A3 LYS 43 HE2 0.24 -0.02 -0.04 -0.04 2.99 3.13 2jz2A3 LYS 43 HE3 0.10 -0.00 -0.08 -0.04 2.99 2.97 2jz2A3 LEU 44 H -0.12 0.18 0.12 -0.55 8.37 8.01 2jz2A3 LEU 44 HA -0.14 0.21 0.90 -0.75 4.35 4.57 2jz2A3 LEU 44 HB2 -0.11 -0.00 0.05 -0.04 1.64 1.53 2jz2A3 LEU 44 HB3 -0.08 0.01 0.15 -0.04 1.64 1.68 2jz2A3 LEU 44 HG -0.11 0.01 -0.25 -0.04 1.64 1.25 2jz2A3 LEU 44 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.75 2jz2A3 LEU 44 HD23 -0.08 -0.01 -0.33 -0.04 0.89 0.44 2jz2A3 VAL 45 H -0.08 0.84 0.32 -0.55 8.24 8.77 2jz2A3 VAL 45 HA -0.11 0.15 0.98 -0.75 4.13 4.39 2jz2A3 VAL 45 HB 0.30 0.01 0.07 -0.04 2.12 2.45 2jz2A3 VAL 45 HG13 -0.55 0.02 -0.10 -0.04 0.97 0.31 2jz2A3 VAL 45 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.65 2jz2A3 THR 46 H -0.18 0.17 0.15 -0.55 8.28 7.87 2jz2A3 THR 46 HA -0.07 0.16 0.90 -0.75 4.39 4.62 2jz2A3 THR 46 HB -0.11 0.01 0.06 -0.04 4.32 4.23 2jz2A3 THR 46 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.95 2jz2A3 PHE 47 H 0.09 0.83 0.43 -0.55 8.34 9.14 2jz2A3 PHE 47 HA 0.04 0.18 0.84 -0.75 4.62 4.93 2jz2A3 PHE 47 HB2 0.03 0.05 -0.02 -0.04 3.15 3.18 2jz2A3 PHE 47 HB3 0.06 -0.10 0.13 -0.04 3.06 3.11 2jz2A3 PHE 47 HD2 0.07 0.01 -0.05 -0.04 7.28 7.27 2jz2A3 PHE 47 HE2 0.29 -0.01 -0.05 -0.04 7.38 7.56 2jz2A3 PHE 47 HZ 0.11 -0.05 -0.05 -0.04 7.32 7.29 2jz2A3 ARG 48 H 0.28 0.13 0.16 -0.55 8.46 8.49 2jz2A3 ARG 48 HA 0.08 0.27 1.00 -0.75 4.34 4.93 2jz2A3 ARG 48 HB2 0.10 -0.07 0.08 -0.04 1.90 1.97 2jz2A3 ARG 48 HB3 0.06 0.04 0.16 -0.04 1.80 2.02 2jz2A3 ARG 48 HG2 0.06 0.10 -0.04 -0.04 1.67 1.74 2jz2A3 ARG 48 HG3 0.11 -0.07 -0.06 -0.04 1.67 1.61 2jz2A3 ARG 48 HD2 0.07 0.04 -0.01 -0.04 3.22 3.28 2jz2A3 ARG 48 HD3 0.08 -0.04 0.00 -0.04 3.22 3.23 2jz2A3 LEU 49 H 0.05 0.53 0.29 -0.55 8.37 8.70 2jz2A3 LEU 49 HA 0.04 0.12 0.31 -0.75 4.35 4.07 2jz2A3 LEU 49 HB2 0.03 0.03 0.09 -0.04 1.64 1.74 2jz2A3 LEU 49 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 2jz2A3 LEU 49 HG 0.03 0.11 -0.48 -0.04 1.64 1.25 2jz2A3 LEU 49 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 2jz2A3 LEU 49 HD23 0.03 0.01 -0.28 -0.04 0.89 0.60 2jz2A3 SER 50 H 0.04 0.04 -0.08 -0.55 8.46 7.91 2jz2A3 SER 50 HA 0.03 0.21 0.58 -0.75 4.49 4.55 2jz2A3 SER 50 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 2jz2A3 SER 50 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 2jz2A3 GLU 51 H 0.06 0.11 -0.63 -0.55 8.60 7.59 2jz2A3 GLU 51 HA 0.03 0.21 0.56 -0.75 4.29 4.35 2jz2A3 GLU 51 HB2 0.10 -0.01 0.08 -0.04 2.09 2.22 2jz2A3 GLU 51 HB3 0.03 -0.09 0.07 -0.04 1.99 1.96 2jz2A3 GLU 51 HG2 0.12 -0.02 0.02 -0.04 2.34 2.41 2jz2A3 GLU 51 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 2jz2A3 LEU 52 H 0.03 0.20 -0.45 -0.55 8.37 7.61 2jz2A3 LEU 52 HA 0.00 0.21 0.96 -0.75 4.35 4.76 2jz2A3 LEU 52 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 2jz2A3 LEU 52 HB3 0.01 -0.01 -0.20 -0.04 1.64 1.39 2jz2A3 LEU 52 HG 0.04 0.06 -0.27 -0.04 1.64 1.44 2jz2A3 LEU 52 HD13 0.08 -0.03 -0.28 -0.04 0.93 0.66 2jz2A3 LEU 52 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.48 2jz2A3 GLU 53 H 0.02 0.52 0.24 -0.55 8.60 8.83 2jz2A3 GLU 53 HA 0.02 0.22 1.02 -0.75 4.29 4.79 2jz2A3 GLU 53 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2jz2A3 GLU 53 HB3 0.03 0.01 -0.01 -0.04 1.99 1.99 2jz2A3 GLU 53 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 2jz2A3 GLU 53 HG3 0.02 -0.08 -0.07 -0.04 2.34 2.17 2jz2A3 ALA 54 H 0.02 0.16 0.10 -0.55 8.40 8.14 2jz2A3 ALA 54 HA 0.02 0.03 0.56 -0.75 4.34 4.19 2jz2A3 ALA 54 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2jz2A3 VAL 55 H 0.01 0.61 0.43 -0.55 8.24 8.75 2jz2A3 VAL 55 HA 0.01 0.15 0.85 -0.75 4.13 4.38 2jz2A3 VAL 55 HB 0.01 -0.01 -0.16 -0.04 2.12 1.92 2jz2A3 VAL 55 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2jz2A3 VAL 55 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 2jz2A3 LYS 56 H 0.01 0.12 0.12 -0.55 8.42 8.11 2jz2A3 LYS 56 HA 0.01 0.22 0.90 -0.75 4.32 4.69 2jz2A3 LYS 56 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 2jz2A3 LYS 56 HB3 -0.00 0.11 -0.00 -0.04 1.79 1.86 2jz2A3 LYS 56 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2jz2A3 LYS 56 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 2jz2A3 LYS 56 HD2 0.01 0.05 -0.70 -0.04 1.69 1.01 2jz2A3 LYS 56 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 2jz2A3 LYS 56 HE2 0.00 0.02 -0.07 -0.04 2.99 2.89 2jz2A3 LYS 56 HE3 0.00 0.06 -0.11 -0.04 2.99 2.90 2jz2A3 PRO 57 HA 0.01 -0.03 0.44 -0.51 4.44 4.35 2jz2A3 PRO 57 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2jz2A3 PRO 57 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2jz2A3 PRO 57 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 2jz2A3 PRO 57 HG3 0.01 0.02 0.13 -0.04 2.03 2.15 2jz2A3 PRO 57 HD2 0.00 0.09 0.21 -0.04 3.68 3.95 2jz2A3 PRO 57 HD3 0.01 0.22 0.29 -0.04 3.65 4.13 2jz2A3 ILE 58 H 0.01 0.04 0.17 -0.55 8.25 7.92 2jz2A3 ILE 58 HA 0.01 0.09 0.40 -0.75 4.18 3.92 2jz2A3 ILE 58 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 2jz2A3 ILE 58 HG12 0.02 0.01 0.04 -0.04 1.49 1.51 2jz2A3 ILE 58 HG13 0.01 0.06 0.08 -0.04 1.21 1.32 2jz2A3 ILE 58 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2jz2A3 ILE 58 HD13 0.01 -0.02 0.09 -0.04 0.88 0.92 2jz2A3 LEU 59 H 0.00 0.16 0.13 -0.55 8.37 8.12 2jz2A3 LEU 59 HA -0.00 0.18 0.95 -0.75 4.35 4.72 2jz2A3 LEU 59 HB2 -0.01 0.11 -0.07 -0.04 1.64 1.63 2jz2A3 LEU 59 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2jz2A3 LEU 59 HG -0.02 0.04 -0.02 -0.04 1.64 1.61 2jz2A3 LEU 59 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2jz2A3 LEU 59 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 2jz2A3 GLU 60 H -0.01 0.26 0.15 -0.55 8.60 8.46 2jz2A3 GLU 60 HA 0.03 0.19 0.83 -0.75 4.29 4.58 2jz2A3 GLU 60 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.06 2jz2A3 GLU 60 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 2jz2A3 GLU 60 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 2jz2A3 GLU 60 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2jz2A3 HIS 61 H 0.08 0.21 0.06 -0.55 8.41 8.21 2jz2A3 HIS 61 HA -0.14 0.17 0.96 -0.75 4.63 4.87 2jz2A3 HIS 61 HB2 -0.04 0.02 -0.16 -0.04 3.26 3.04 2jz2A3 HIS 61 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 2jz2A3 HIS 61 HD2 -0.04 0.00 0.06 -0.04 6.97 6.95 2jz2A3 HIS 61 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.75 2jz2A3 HIS 62 H -0.43 0.17 0.05 -0.55 8.41 7.65 2jz2A3 HIS 62 HA -0.02 0.04 0.53 -0.75 4.63 4.42 2jz2A3 HIS 62 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 2jz2A3 HIS 62 HB3 -0.03 0.01 0.00 -0.04 3.20 3.14 2jz2A3 HIS 62 HD2 0.01 0.01 -0.11 -0.04 6.97 6.83 2jz2A3 HIS 62 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2jz2A3 HIS 63 H 0.13 0.18 0.19 -0.55 8.41 8.37 2jz2A3 HIS 63 HA -0.01 0.13 0.91 -0.75 4.63 4.92 2jz2A3 HIS 63 HB2 -0.01 0.04 -0.24 -0.04 3.26 3.01 2jz2A3 HIS 63 HB3 0.03 -0.02 0.07 -0.04 3.20 3.24 2jz2A3 HIS 63 HD2 0.07 -0.03 0.02 -0.04 6.97 6.98 2jz2A3 HIS 63 HE1 -0.05 -0.24 0.03 -0.04 7.75 7.44 2jz2A3 HIS 64 H 0.06 0.16 0.11 -0.55 8.41 8.18 2jz2A3 HIS 64 HA -0.08 0.09 0.72 -0.75 4.63 4.59 2jz2A3 HIS 64 HB2 -0.07 0.02 0.03 -0.04 3.26 3.20 2jz2A3 HIS 64 HB3 -0.09 -0.00 0.06 -0.04 3.20 3.13 2jz2A3 HIS 64 HD2 -0.12 -0.02 0.09 -0.04 6.97 6.88 2jz2A3 HIS 64 HE1 -0.21 -0.00 -0.07 -0.04 7.75 7.43 2jz2A3 HIS 65 H 0.07 0.11 0.12 -0.55 8.41 8.16 2jz2A3 HIS 65 HA -0.09 0.02 0.33 -0.75 4.63 4.14 2jz2A3 HIS 65 HB2 -0.00 0.02 0.14 -0.04 3.26 3.38 2jz2A3 HIS 65 HB3 -0.00 -0.01 0.19 -0.04 3.20 3.34 2jz2A3 HIS 65 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 2jz2A3 HIS 65 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2jz2A3 HIS 66 H -0.18 0.20 0.19 -0.55 8.41 8.08 2jz2A3 HIS 66 HA -0.36 0.07 0.16 -0.75 4.63 3.75 2jz2A3 HIS 66 HB2 -0.32 0.18 -0.15 -0.04 3.26 2.93 2jz2A3 HIS 66 HB3 -0.49 0.02 -0.06 -0.04 3.20 2.62 2jz2A3 HIS 66 HD2 -0.09 0.03 0.05 -0.04 6.97 6.91 2jz2A3 HIS 66 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70