============================================================================= 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 9.112 -8.045 0.013 -99.200 -91.000 TYR 17 0.840 -4.591 11.204 -1.454 -99.200 -91.000 TYR 18 0.840 -5.676 8.024 9.369 -99.200 -91.000 PHE 20 1.000 -8.864 7.808 0.839 -99.200 -91.000 PHE 36 1.000 -3.456 6.919 -2.677 -99.200 -91.000 TRP 41 1.040 -8.609 9.515 -9.360 -99.200 -91.000 TRP6 41 1.020 -7.916 9.077 -7.146 -99.200 -91.000 PHE 47 1.000 1.518 9.294 0.075 -99.200 -91.000 HIS 61 0.900 -2.587 -23.285 -3.458 -99.200 -91.000 HIS 62 0.900 -5.996 -22.481 3.580 -99.200 -91.000 HIS 63 0.900 2.460 -24.092 1.517 -99.200 -91.000 HIS 64 0.900 3.111 -29.513 6.578 -99.200 -91.000 HIS 65 0.900 1.108 -23.751 12.612 -99.200 -91.000 HIS 66 0.900 7.312 -26.089 8.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A2 MET 1 HA -0.16 -0.11 0.20 -0.75 4.52 3.70 2jz2A2 MET 1 HB2 -0.10 -0.02 0.04 -0.04 2.15 2.02 2jz2A2 MET 1 HB3 -0.12 -0.01 0.05 -0.04 2.03 1.90 2jz2A2 MET 1 HG2 -0.87 0.05 -0.33 -0.04 2.63 1.44 2jz2A2 MET 1 HG3 -0.29 -0.02 -0.04 -0.04 2.56 2.17 2jz2A2 MET 1 HE3 -0.14 0.00 -0.04 -0.04 2.10 1.87 2jz2A2 ILE 2 H -0.20 0.06 0.05 -0.55 8.25 7.62 2jz2A2 ILE 2 HA -0.07 0.20 0.77 -0.75 4.18 4.32 2jz2A2 ILE 2 HB -0.08 -0.06 -0.06 -0.04 1.89 1.65 2jz2A2 ILE 2 HG12 -0.02 0.06 -0.14 -0.04 1.49 1.35 2jz2A2 ILE 2 HG13 -0.05 0.00 -0.11 -0.04 1.21 1.01 2jz2A2 ILE 2 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 2jz2A2 ILE 2 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 2jz2A2 PHE 3 H 0.13 0.17 0.11 -0.55 8.34 8.20 2jz2A2 PHE 3 HA -0.01 0.21 0.87 -0.75 4.62 4.93 2jz2A2 PHE 3 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.07 2jz2A2 PHE 3 HB3 -0.01 0.09 -0.00 -0.04 3.06 3.09 2jz2A2 PHE 3 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.19 2jz2A2 PHE 3 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 2jz2A2 PHE 3 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.18 2jz2A2 PRO 4 HA 0.02 0.04 0.31 -0.51 4.44 4.30 2jz2A2 PRO 4 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 2jz2A2 PRO 4 HB3 0.01 0.11 -0.19 -0.04 2.02 1.91 2jz2A2 PRO 4 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 2jz2A2 PRO 4 HG3 0.01 -0.20 0.06 -0.04 2.03 1.86 2jz2A2 PRO 4 HD2 0.17 0.13 0.19 -0.04 3.68 4.13 2jz2A2 PRO 4 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 2jz2A2 GLY 5 H 0.00 0.81 0.32 -0.55 8.43 9.01 2jz2A2 GLY 5 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2jz2A2 GLY 5 HA3 0.01 0.15 0.81 -0.51 4.01 4.47 2jz2A2 ALA 6 H 0.03 0.23 -0.02 -0.55 8.40 8.10 2jz2A2 ALA 6 HA 0.01 0.15 0.81 -0.75 4.34 4.56 2jz2A2 ALA 6 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2jz2A2 THR 7 H 0.00 0.20 0.13 -0.55 8.28 8.07 2jz2A2 THR 7 HA -0.01 0.21 0.95 -0.75 4.39 4.79 2jz2A2 THR 7 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2jz2A2 THR 7 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2jz2A2 VAL 8 H -0.02 0.69 0.38 -0.55 8.24 8.74 2jz2A2 VAL 8 HA 0.01 0.17 1.08 -0.75 4.13 4.64 2jz2A2 VAL 8 HB 0.01 0.01 -0.04 -0.04 2.12 2.05 2jz2A2 VAL 8 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 2jz2A2 VAL 8 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2jz2A2 ARG 9 H 0.02 0.56 0.34 -0.55 8.46 8.83 2jz2A2 ARG 9 HA 0.07 0.36 1.13 -0.75 4.34 5.14 2jz2A2 ARG 9 HB2 0.01 -0.02 -0.05 -0.04 1.90 1.80 2jz2A2 ARG 9 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2jz2A2 ARG 9 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.49 2jz2A2 ARG 9 HG3 0.01 0.08 -0.37 -0.04 1.67 1.35 2jz2A2 ARG 9 HD2 -0.11 0.04 -0.05 -0.04 3.22 3.06 2jz2A2 ARG 9 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.03 2jz2A2 VAL 10 H 0.12 0.65 0.25 -0.55 8.24 8.71 2jz2A2 VAL 10 HA -0.02 0.09 0.73 -0.75 4.13 4.17 2jz2A2 VAL 10 HB 0.16 0.17 0.19 -0.04 2.12 2.59 2jz2A2 VAL 10 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 2jz2A2 VAL 10 HG23 0.04 0.00 -0.04 -0.04 0.95 0.91 2jz2A2 THR 11 H 0.04 0.57 0.38 -0.55 8.28 8.72 2jz2A2 THR 11 HA 0.24 0.11 0.55 -0.75 4.39 4.53 2jz2A2 THR 11 HB 0.05 0.07 -0.12 -0.04 4.32 4.28 2jz2A2 THR 11 HG23 0.09 -0.02 -0.00 -0.04 1.22 1.25 2jz2A2 ASN 12 H 0.05 0.19 0.00 -0.55 8.53 8.23 2jz2A2 ASN 12 HA -0.02 0.04 0.48 -0.75 4.76 4.50 2jz2A2 ASN 12 HB2 -0.00 0.06 0.17 -0.04 2.88 3.06 2jz2A2 ASN 12 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 2jz2A2 ASN 12 HD21 0.05 0.01 -0.01 -0.04 7.03 7.03 2jz2A2 ASN 12 HD22 0.04 0.05 -0.06 -0.04 7.74 7.72 2jz2A2 VAL 13 H -0.18 0.19 0.30 -0.55 8.24 8.00 2jz2A2 VAL 13 HA -1.01 0.13 0.31 -0.75 4.13 2.80 2jz2A2 VAL 13 HB -0.25 -0.06 0.10 -0.04 2.12 1.87 2jz2A2 VAL 13 HG13 -0.39 0.01 -0.02 -0.04 0.97 0.53 2jz2A2 VAL 13 HG23 -0.59 0.03 0.10 -0.04 0.95 0.46 2jz2A2 ASP 14 H -0.09 -0.02 -0.17 -0.55 8.40 7.57 2jz2A2 ASP 14 HA -0.05 0.10 0.34 -0.75 4.63 4.27 2jz2A2 ASP 14 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.71 2jz2A2 ASP 14 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.60 2jz2A2 ASP 15 H 0.00 0.14 -0.59 -0.55 8.40 7.40 2jz2A2 ASP 15 HA 0.07 0.08 0.44 -0.75 4.63 4.46 2jz2A2 ASP 15 HB2 0.07 -0.05 0.01 -0.04 2.71 2.70 2jz2A2 ASP 15 HB3 0.08 0.11 -0.08 -0.04 2.70 2.77 2jz2A2 THR 16 H 0.04 0.10 0.16 -0.55 8.28 8.03 2jz2A2 THR 16 HA -0.04 0.20 0.47 -0.75 4.39 4.27 2jz2A2 THR 16 HB -0.48 -0.02 0.04 -0.04 4.32 3.81 2jz2A2 THR 16 HG23 -0.22 0.01 0.05 -0.04 1.22 1.02 2jz2A2 TYR 17 H 0.09 -0.01 -0.21 -0.55 8.29 7.61 2jz2A2 TYR 17 HA -0.46 0.20 0.46 -0.75 4.56 4.01 2jz2A2 TYR 17 HB2 -0.08 -0.03 0.01 -0.04 3.06 2.91 2jz2A2 TYR 17 HB3 -0.31 -0.01 0.10 -0.04 2.98 2.72 2jz2A2 TYR 17 HD2 -0.65 -0.02 -0.03 -0.04 7.15 6.41 2jz2A2 TYR 17 HE2 -0.14 0.01 -0.06 -0.04 6.85 6.62 2jz2A2 TYR 18 H 0.24 0.24 -0.97 -0.55 8.29 7.26 2jz2A2 TYR 18 HA 0.10 0.06 0.35 -0.75 4.56 4.31 2jz2A2 TYR 18 HB2 0.04 0.22 0.01 -0.04 3.06 3.29 2jz2A2 TYR 18 HB3 0.07 0.04 0.04 -0.04 2.98 3.08 2jz2A2 TYR 18 HD2 0.03 0.02 -0.25 -0.04 7.15 6.90 2jz2A2 TYR 18 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.79 2jz2A2 ARG 19 H -0.20 0.58 0.26 -0.55 8.46 8.55 2jz2A2 ARG 19 HA -0.31 -0.01 0.31 -0.75 4.34 3.58 2jz2A2 ARG 19 HB2 -0.35 0.32 0.12 -0.04 1.90 1.95 2jz2A2 ARG 19 HB3 -0.31 -0.07 0.17 -0.04 1.80 1.55 2jz2A2 ARG 19 HG2 -0.61 -0.02 0.00 -0.04 1.67 1.00 2jz2A2 ARG 19 HG3 -1.57 -0.01 -0.24 -0.04 1.67 -0.19 2jz2A2 ARG 19 HD2 -0.19 -0.03 -0.03 -0.04 3.22 2.93 2jz2A2 ARG 19 HD3 -0.21 0.03 -0.04 -0.04 3.22 2.96 2jz2A2 PHE 20 H 0.32 0.35 -0.49 -0.55 8.34 7.96 2jz2A2 PHE 20 HA 0.09 0.12 0.75 -0.75 4.62 4.82 2jz2A2 PHE 20 HB2 0.24 0.24 0.09 -0.04 3.15 3.67 2jz2A2 PHE 20 HB3 0.38 -0.06 -0.04 -0.04 3.06 3.29 2jz2A2 PHE 20 HD2 0.13 0.03 -0.25 -0.04 7.28 7.15 2jz2A2 PHE 20 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 2jz2A2 PHE 20 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.16 2jz2A2 GLU 21 H 0.28 0.15 0.18 -0.55 8.60 8.66 2jz2A2 GLU 21 HA 0.12 0.30 1.07 -0.75 4.29 5.03 2jz2A2 GLU 21 HB2 0.09 -0.05 0.14 -0.04 2.09 2.22 2jz2A2 GLU 21 HB3 0.05 0.02 -0.05 -0.04 1.99 1.97 2jz2A2 GLU 21 HG2 0.03 0.01 -0.20 -0.04 2.34 2.14 2jz2A2 GLU 21 HG3 0.02 0.05 -0.16 -0.04 2.34 2.21 2jz2A2 GLY 22 H 0.01 0.77 0.36 -0.55 8.43 9.03 2jz2A2 GLY 22 HA2 -0.14 0.26 1.02 -0.51 4.01 4.63 2jz2A2 GLY 22 HA3 -0.45 -0.05 0.13 -0.51 4.01 3.13 2jz2A2 LEU 23 H -0.17 0.66 0.30 -0.55 8.37 8.61 2jz2A2 LEU 23 HA -0.05 0.22 0.78 -0.75 4.35 4.54 2jz2A2 LEU 23 HB2 -0.08 -0.03 0.18 -0.04 1.64 1.67 2jz2A2 LEU 23 HB3 -0.05 0.05 -0.09 -0.04 1.64 1.51 2jz2A2 LEU 23 HG -0.02 0.04 -0.15 -0.04 1.64 1.47 2jz2A2 LEU 23 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 2jz2A2 LEU 23 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2jz2A2 VAL 24 H -0.04 0.68 0.29 -0.55 8.24 8.62 2jz2A2 VAL 24 HA -0.06 0.08 0.40 -0.75 4.13 3.80 2jz2A2 VAL 24 HB -0.01 0.00 0.18 -0.04 2.12 2.26 2jz2A2 VAL 24 HG13 -0.02 -0.04 -0.40 -0.04 0.97 0.48 2jz2A2 VAL 24 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.79 2jz2A2 GLN 25 H -0.07 0.83 0.46 -0.55 8.47 9.15 2jz2A2 GLN 25 HA -0.04 0.09 0.53 -0.75 4.36 4.19 2jz2A2 GLN 25 HB2 -0.07 -0.01 0.16 -0.04 2.15 2.19 2jz2A2 GLN 25 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.95 2jz2A2 GLN 25 HG2 -0.10 0.15 0.11 -0.04 2.40 2.52 2jz2A2 GLN 25 HG3 -0.08 -0.06 0.00 -0.04 2.39 2.21 2jz2A2 GLN 25 HE21 -0.07 0.14 -0.45 -0.04 6.97 6.54 2jz2A2 GLN 25 HE22 -0.05 -0.01 -0.14 -0.04 7.69 7.45 2jz2A2 ARG 26 H -0.04 0.13 0.07 -0.55 8.46 8.07 2jz2A2 ARG 26 HA -0.01 0.11 0.50 -0.75 4.34 4.18 2jz2A2 ARG 26 HB2 -0.02 0.08 0.03 -0.04 1.90 1.95 2jz2A2 ARG 26 HB3 -0.02 0.18 -0.19 -0.04 1.80 1.72 2jz2A2 ARG 26 HG2 -0.04 -0.10 -0.09 -0.04 1.67 1.39 2jz2A2 ARG 26 HG3 -0.03 -0.04 -0.29 -0.04 1.67 1.27 2jz2A2 ARG 26 HD2 -0.03 0.05 -0.10 -0.04 3.22 3.11 2jz2A2 ARG 26 HD3 -0.03 0.04 -0.10 -0.04 3.22 3.08 2jz2A2 VAL 27 H -0.02 0.21 0.12 -0.55 8.24 7.99 2jz2A2 VAL 27 HA -0.03 0.18 0.96 -0.75 4.13 4.49 2jz2A2 VAL 27 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 2jz2A2 VAL 27 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.68 2jz2A2 VAL 27 HG23 -0.06 0.05 -0.16 -0.04 0.95 0.74 2jz2A2 SER 28 H -0.03 0.83 0.08 -0.55 8.46 8.80 2jz2A2 SER 28 HA -0.02 0.21 0.91 -0.75 4.49 4.84 2jz2A2 SER 28 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.88 2jz2A2 SER 28 HB3 -0.02 0.03 0.02 -0.04 3.93 3.91 2jz2A2 ASP 29 H -0.02 0.27 -0.04 -0.55 8.40 8.06 2jz2A2 ASP 29 HA -0.02 0.08 0.40 -0.75 4.63 4.33 2jz2A2 ASP 29 HB2 -0.01 0.02 -0.06 -0.04 2.71 2.62 2jz2A2 ASP 29 HB3 -0.01 0.07 0.19 -0.04 2.70 2.90 2jz2A2 GLY 30 H -0.01 0.44 0.50 -0.55 8.43 8.81 2jz2A2 GLY 30 HA2 -0.02 0.20 0.74 -0.51 4.01 4.42 2jz2A2 GLY 30 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 2jz2A2 LYS 31 H -0.01 0.44 0.09 -0.55 8.42 8.38 2jz2A2 LYS 31 HA 0.02 0.10 1.08 -0.75 4.32 4.77 2jz2A2 LYS 31 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 2jz2A2 LYS 31 HB3 -0.01 0.09 0.08 -0.04 1.79 1.92 2jz2A2 LYS 31 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 2jz2A2 LYS 31 HG3 -0.00 -0.13 -0.12 -0.04 1.46 1.16 2jz2A2 LYS 31 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 2jz2A2 LYS 31 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2jz2A2 LYS 31 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2jz2A2 LYS 31 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2jz2A2 ALA 32 H 0.03 0.80 0.29 -0.55 8.40 8.97 2jz2A2 ALA 32 HA -0.02 0.21 0.95 -0.75 4.34 4.73 2jz2A2 ALA 32 HB3 0.01 0.01 -0.20 -0.04 1.41 1.19 2jz2A2 ALA 33 H -0.04 0.75 0.23 -0.55 8.40 8.80 2jz2A2 ALA 33 HA -0.09 0.06 0.60 -0.75 4.34 4.16 2jz2A2 ALA 33 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 2jz2A2 VAL 34 H -0.10 0.56 0.14 -0.55 8.24 8.30 2jz2A2 VAL 34 HA -0.17 0.11 0.40 -0.75 4.13 3.72 2jz2A2 VAL 34 HB -0.02 0.15 0.16 -0.04 2.12 2.38 2jz2A2 VAL 34 HG13 -0.58 -0.01 -0.31 -0.04 0.97 0.03 2jz2A2 VAL 34 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 2jz2A2 LEU 35 H -0.24 0.65 0.25 -0.55 8.37 8.49 2jz2A2 LEU 35 HA -0.26 0.17 0.87 -0.75 4.35 4.38 2jz2A2 LEU 35 HB2 -0.15 -0.00 0.08 -0.04 1.64 1.53 2jz2A2 LEU 35 HB3 -0.15 -0.02 0.22 -0.04 1.64 1.65 2jz2A2 LEU 35 HG -0.16 0.08 -0.25 -0.04 1.64 1.27 2jz2A2 LEU 35 HD13 -0.18 -0.00 -0.13 -0.04 0.93 0.57 2jz2A2 LEU 35 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.71 2jz2A2 PHE 36 H -0.21 0.59 0.30 -0.55 8.34 8.47 2jz2A2 PHE 36 HA 0.00 0.17 0.94 -0.75 4.62 4.98 2jz2A2 PHE 36 HB2 -0.40 0.02 0.04 -0.04 3.15 2.77 2jz2A2 PHE 36 HB3 0.24 -0.03 -0.03 -0.04 3.06 3.20 2jz2A2 PHE 36 HD2 -0.03 0.10 -0.05 -0.04 7.28 7.26 2jz2A2 PHE 36 HE2 0.02 0.00 -0.16 -0.04 7.38 7.20 2jz2A2 PHE 36 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.20 2jz2A2 GLU 37 H 0.28 0.07 0.11 -0.55 8.60 8.52 2jz2A2 GLU 37 HA -0.03 0.55 0.90 -0.75 4.29 4.95 2jz2A2 GLU 37 HB2 0.02 0.00 -0.19 -0.04 2.09 1.87 2jz2A2 GLU 37 HB3 0.11 -0.05 0.03 -0.04 1.99 2.03 2jz2A2 GLU 37 HG2 0.12 -0.22 -0.29 -0.04 2.34 1.90 2jz2A2 GLU 37 HG3 0.03 0.29 -0.04 -0.04 2.34 2.58 2jz2A2 ASN 38 H 0.30 0.07 0.11 -0.55 8.53 8.47 2jz2A2 ASN 38 HA 0.24 0.04 0.42 -0.75 4.76 4.71 2jz2A2 ASN 38 HB2 0.39 -0.02 -0.03 -0.04 2.88 3.18 2jz2A2 ASN 38 HB3 0.54 0.19 0.08 -0.04 2.79 3.56 2jz2A2 ASN 38 HD21 0.16 -0.02 0.03 -0.04 7.03 7.16 2jz2A2 ASN 38 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 2jz2A2 GLY 39 H 0.32 0.71 0.07 -0.55 8.43 8.99 2jz2A2 GLY 39 HA2 0.11 0.05 0.49 -0.51 4.01 4.15 2jz2A2 GLY 39 HA3 0.11 0.05 0.35 -0.51 4.01 4.02 2jz2A2 ASN 40 H 0.11 0.15 0.00 -0.55 8.53 8.24 2jz2A2 ASN 40 HA 0.07 0.01 0.37 -0.75 4.76 4.46 2jz2A2 ASN 40 HB2 0.07 -0.04 -0.05 -0.04 2.88 2.82 2jz2A2 ASN 40 HB3 0.11 0.26 0.17 -0.04 2.79 3.28 2jz2A2 ASN 40 HD21 0.12 0.06 -0.11 -0.04 7.03 7.06 2jz2A2 ASN 40 HD22 0.08 -0.04 -0.07 -0.04 7.74 7.67 2jz2A2 TRP 41 H 0.31 0.42 -0.81 -0.55 7.97 7.34 2jz2A2 TRP 41 HA 0.04 0.00 0.48 -0.75 4.62 4.38 2jz2A2 TRP 41 HB2 0.04 -0.01 0.13 -0.04 3.23 3.36 2jz2A2 TRP 41 HB3 0.06 0.13 0.11 -0.04 3.23 3.49 2jz2A2 TRP 41 HD1 0.03 -0.02 0.09 -0.04 7.22 7.29 2jz2A2 TRP 41 HE1 0.04 -0.02 0.00 -0.04 10.20 10.18 2jz2A2 TRP 41 HE3 0.12 0.14 -0.55 -0.04 7.59 7.25 2jz2A2 TRP 41 HZ2 0.07 -0.02 -0.10 -0.04 7.44 7.35 2jz2A2 TRP 41 HZ3 0.15 -0.09 -0.27 -0.04 7.13 6.87 2jz2A2 TRP 41 HH2 0.03 -0.02 -0.13 -0.04 7.19 7.03 2jz2A2 ASP 42 H -0.68 0.18 0.24 -0.55 8.40 7.60 2jz2A2 ASP 42 HA -0.61 0.48 0.77 -0.75 4.63 4.52 2jz2A2 ASP 42 HB2 -0.24 -0.07 0.09 -0.04 2.71 2.45 2jz2A2 ASP 42 HB3 -0.17 0.12 -0.15 -0.04 2.70 2.46 2jz2A2 LYS 43 H -0.48 0.31 0.13 -0.55 8.42 7.83 2jz2A2 LYS 43 HA -0.24 0.04 0.48 -0.75 4.32 3.85 2jz2A2 LYS 43 HB2 -0.54 0.18 -0.15 -0.04 1.87 1.32 2jz2A2 LYS 43 HB3 -0.38 -0.07 0.03 -0.04 1.79 1.33 2jz2A2 LYS 43 HG2 -0.02 -0.02 -0.24 -0.04 1.46 1.14 2jz2A2 LYS 43 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 2jz2A2 LYS 43 HD2 0.50 0.03 -0.03 -0.04 1.69 2.15 2jz2A2 LYS 43 HD3 0.32 -0.04 -0.07 -0.04 1.68 1.85 2jz2A2 LYS 43 HE2 0.27 -0.01 -0.04 -0.04 2.99 3.17 2jz2A2 LYS 43 HE3 0.10 -0.02 -0.07 -0.04 2.99 2.96 2jz2A2 LEU 44 H -0.13 0.18 0.09 -0.55 8.37 7.96 2jz2A2 LEU 44 HA -0.16 0.22 0.75 -0.75 4.35 4.41 2jz2A2 LEU 44 HB2 -0.12 0.00 0.04 -0.04 1.64 1.52 2jz2A2 LEU 44 HB3 -0.10 0.00 0.17 -0.04 1.64 1.67 2jz2A2 LEU 44 HG -0.11 -0.05 -0.32 -0.04 1.64 1.12 2jz2A2 LEU 44 HD13 -0.12 0.02 -0.35 -0.04 0.93 0.43 2jz2A2 LEU 44 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.72 2jz2A2 VAL 45 H -0.15 0.85 0.29 -0.55 8.24 8.69 2jz2A2 VAL 45 HA -0.21 0.14 1.00 -0.75 4.13 4.31 2jz2A2 VAL 45 HB -0.07 0.00 0.10 -0.04 2.12 2.11 2jz2A2 VAL 45 HG13 -0.63 0.01 -0.10 -0.04 0.97 0.20 2jz2A2 VAL 45 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.64 2jz2A2 THR 46 H -0.25 0.18 0.12 -0.55 8.28 7.78 2jz2A2 THR 46 HA -0.15 0.19 0.84 -0.75 4.39 4.52 2jz2A2 THR 46 HB -0.13 -0.00 0.07 -0.04 4.32 4.21 2jz2A2 THR 46 HG23 -0.06 0.00 -0.24 -0.04 1.22 0.89 2jz2A2 PHE 47 H 0.03 0.66 0.43 -0.55 8.34 8.92 2jz2A2 PHE 47 HA 0.01 0.18 0.88 -0.75 4.62 4.94 2jz2A2 PHE 47 HB2 0.01 0.05 0.03 -0.04 3.15 3.20 2jz2A2 PHE 47 HB3 0.03 -0.10 0.16 -0.04 3.06 3.12 2jz2A2 PHE 47 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 2jz2A2 PHE 47 HE2 0.21 -0.01 -0.05 -0.04 7.38 7.49 2jz2A2 PHE 47 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.20 2jz2A2 ARG 48 H 0.23 0.12 0.19 -0.55 8.46 8.45 2jz2A2 ARG 48 HA 0.06 0.25 0.98 -0.75 4.34 4.87 2jz2A2 ARG 48 HB2 0.07 -0.07 0.10 -0.04 1.90 1.95 2jz2A2 ARG 48 HB3 0.04 0.04 0.21 -0.04 1.80 2.05 2jz2A2 ARG 48 HG2 0.10 -0.02 0.06 -0.04 1.67 1.77 2jz2A2 ARG 48 HG3 0.05 0.06 0.03 -0.04 1.67 1.77 2jz2A2 ARG 48 HD2 0.03 0.05 -0.02 -0.04 3.22 3.23 2jz2A2 ARG 48 HD3 0.04 -0.02 -0.28 -0.04 3.22 2.92 2jz2A2 LEU 49 H 0.02 0.48 0.32 -0.55 8.37 8.65 2jz2A2 LEU 49 HA 0.02 0.10 0.39 -0.75 4.35 4.11 2jz2A2 LEU 49 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 2jz2A2 LEU 49 HB3 -0.02 0.05 0.03 -0.04 1.64 1.67 2jz2A2 LEU 49 HG -0.01 0.22 -0.34 -0.04 1.64 1.47 2jz2A2 LEU 49 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 2jz2A2 LEU 49 HD23 -0.02 -0.00 -0.30 -0.04 0.89 0.53 2jz2A2 SER 50 H 0.02 0.03 -0.05 -0.55 8.46 7.92 2jz2A2 SER 50 HA 0.01 0.23 0.61 -0.75 4.49 4.58 2jz2A2 SER 50 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2jz2A2 SER 50 HB3 0.01 0.04 0.10 -0.04 3.93 4.05 2jz2A2 GLU 51 H 0.03 0.10 -0.68 -0.55 8.60 7.52 2jz2A2 GLU 51 HA 0.01 0.13 0.59 -0.75 4.29 4.27 2jz2A2 GLU 51 HB2 0.04 0.15 0.06 -0.04 2.09 2.30 2jz2A2 GLU 51 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.01 2jz2A2 GLU 51 HG2 0.07 -0.13 0.03 -0.04 2.34 2.27 2jz2A2 GLU 51 HG3 0.13 -0.04 0.09 -0.04 2.34 2.48 2jz2A2 LEU 52 H 0.02 0.18 -0.41 -0.55 8.37 7.61 2jz2A2 LEU 52 HA -0.00 0.16 0.94 -0.75 4.35 4.69 2jz2A2 LEU 52 HB2 0.01 0.03 -0.04 -0.04 1.64 1.60 2jz2A2 LEU 52 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.53 2jz2A2 LEU 52 HG 0.03 0.04 -0.18 -0.04 1.64 1.49 2jz2A2 LEU 52 HD13 0.07 -0.02 -0.21 -0.04 0.93 0.73 2jz2A2 LEU 52 HD23 -0.07 0.00 -0.25 -0.04 0.89 0.54 2jz2A2 GLU 53 H 0.02 0.57 0.30 -0.55 8.60 8.94 2jz2A2 GLU 53 HA 0.01 0.20 0.83 -0.75 4.29 4.58 2jz2A2 GLU 53 HB2 0.02 0.05 -0.03 -0.04 2.09 2.09 2jz2A2 GLU 53 HB3 0.03 0.04 -0.05 -0.04 1.99 1.96 2jz2A2 GLU 53 HG2 0.03 0.20 0.07 -0.04 2.34 2.60 2jz2A2 GLU 53 HG3 0.02 -0.11 0.03 -0.04 2.34 2.24 2jz2A2 ALA 54 H 0.01 0.20 0.06 -0.55 8.40 8.13 2jz2A2 ALA 54 HA 0.02 0.04 0.63 -0.75 4.34 4.27 2jz2A2 ALA 54 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2jz2A2 VAL 55 H 0.01 0.26 0.38 -0.55 8.24 8.34 2jz2A2 VAL 55 HA 0.01 0.04 0.53 -0.75 4.13 3.95 2jz2A2 VAL 55 HB 0.01 0.13 0.02 -0.04 2.12 2.24 2jz2A2 VAL 55 HG13 -0.00 -0.06 0.09 -0.04 0.97 0.96 2jz2A2 VAL 55 HG23 0.01 -0.00 0.00 -0.04 0.95 0.92 2jz2A2 LYS 56 H -0.00 0.03 0.14 -0.55 8.42 8.03 2jz2A2 LYS 56 HA -0.00 0.10 0.44 -0.75 4.32 4.11 2jz2A2 LYS 56 HB2 -0.02 0.06 0.07 -0.04 1.87 1.95 2jz2A2 LYS 56 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 2jz2A2 LYS 56 HG2 -0.01 -0.10 0.14 -0.04 1.46 1.46 2jz2A2 LYS 56 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.50 2jz2A2 LYS 56 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2jz2A2 LYS 56 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2jz2A2 LYS 56 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2jz2A2 LYS 56 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2jz2A2 PRO 57 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2jz2A2 PRO 57 HB2 -0.05 0.16 0.05 -0.04 2.28 2.40 2jz2A2 PRO 57 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 2jz2A2 PRO 57 HG2 -0.03 0.01 0.06 -0.04 2.03 2.04 2jz2A2 PRO 57 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2jz2A2 PRO 57 HD2 -0.02 0.06 0.13 -0.04 3.68 3.80 2jz2A2 PRO 57 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 2jz2A2 ILE 58 H -0.04 0.09 0.14 -0.55 8.25 7.89 2jz2A2 ILE 58 HA -0.04 0.11 0.65 -0.75 4.18 4.14 2jz2A2 ILE 58 HB -0.05 0.01 -0.00 -0.04 1.89 1.81 2jz2A2 ILE 58 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 2jz2A2 ILE 58 HG13 -0.03 -0.05 0.11 -0.04 1.21 1.20 2jz2A2 ILE 58 HG23 -0.05 0.04 0.07 -0.04 0.93 0.94 2jz2A2 ILE 58 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 2jz2A2 LEU 59 H -0.07 0.10 0.14 -0.55 8.37 8.00 2jz2A2 LEU 59 HA -0.10 0.13 0.52 -0.75 4.35 4.15 2jz2A2 LEU 59 HB2 -0.16 -0.04 -0.09 -0.04 1.64 1.32 2jz2A2 LEU 59 HB3 -0.10 0.05 -0.02 -0.04 1.64 1.52 2jz2A2 LEU 59 HG -0.08 -0.04 0.11 -0.04 1.64 1.58 2jz2A2 LEU 59 HD13 -0.15 0.01 -0.21 -0.04 0.93 0.54 2jz2A2 LEU 59 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.74 2jz2A2 GLU 60 H -0.12 0.10 0.11 -0.55 8.60 8.15 2jz2A2 GLU 60 HA -0.11 0.18 0.77 -0.75 4.29 4.38 2jz2A2 GLU 60 HB2 -0.09 0.05 0.10 -0.04 2.09 2.11 2jz2A2 GLU 60 HB3 -0.09 -0.15 0.24 -0.04 1.99 1.95 2jz2A2 GLU 60 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 2jz2A2 GLU 60 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 2jz2A2 HIS 61 H 0.01 0.20 0.19 -0.55 8.41 8.27 2jz2A2 HIS 61 HA -0.02 0.15 0.46 -0.75 4.63 4.47 2jz2A2 HIS 61 HB2 0.20 -0.04 -0.16 -0.04 3.26 3.23 2jz2A2 HIS 61 HB3 0.11 0.01 -0.00 -0.04 3.20 3.27 2jz2A2 HIS 61 HD2 0.07 -0.06 0.08 -0.04 6.97 7.01 2jz2A2 HIS 61 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2jz2A2 HIS 62 H 0.30 0.17 0.08 -0.55 8.41 8.42 2jz2A2 HIS 62 HA 0.12 0.11 0.71 -0.75 4.63 4.82 2jz2A2 HIS 62 HB2 0.09 -0.01 0.18 -0.04 3.26 3.48 2jz2A2 HIS 62 HB3 0.07 0.04 0.01 -0.04 3.20 3.29 2jz2A2 HIS 62 HD2 0.03 0.03 -0.00 -0.04 6.97 6.99 2jz2A2 HIS 62 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 2jz2A2 HIS 63 H 0.23 0.23 0.21 -0.55 8.41 8.54 2jz2A2 HIS 63 HA 0.06 0.14 0.80 -0.75 4.63 4.87 2jz2A2 HIS 63 HB2 -0.04 -0.01 0.03 -0.04 3.26 3.20 2jz2A2 HIS 63 HB3 -0.13 0.08 -0.05 -0.04 3.20 3.06 2jz2A2 HIS 63 HD2 0.06 -0.07 -0.69 -0.04 6.97 6.23 2jz2A2 HIS 63 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2jz2A2 HIS 64 H 0.14 0.13 0.10 -0.55 8.41 8.24 2jz2A2 HIS 64 HA 0.07 0.04 0.68 -0.75 4.63 4.66 2jz2A2 HIS 64 HB2 -0.03 0.05 0.07 -0.04 3.26 3.31 2jz2A2 HIS 64 HB3 -0.00 -0.01 0.11 -0.04 3.20 3.26 2jz2A2 HIS 64 HD2 -0.07 0.07 -0.07 -0.04 6.97 6.86 2jz2A2 HIS 64 HE1 0.00 -0.00 0.03 -0.04 7.75 7.73 2jz2A2 HIS 65 H 0.24 0.09 0.20 -0.55 8.41 8.39 2jz2A2 HIS 65 HA -0.22 0.07 0.23 -0.75 4.63 3.96 2jz2A2 HIS 65 HB2 -0.03 0.00 0.10 -0.04 3.26 3.29 2jz2A2 HIS 65 HB3 -0.02 0.06 0.13 -0.04 3.20 3.32 2jz2A2 HIS 65 HD2 0.03 -0.02 0.08 -0.04 6.97 7.01 2jz2A2 HIS 65 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 2jz2A2 HIS 66 H -0.03 0.18 0.07 -0.55 8.41 8.08 2jz2A2 HIS 66 HA -0.15 0.27 0.74 -0.75 4.63 4.73 2jz2A2 HIS 66 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.29 2jz2A2 HIS 66 HB3 -0.03 0.02 0.07 -0.04 3.20 3.21 2jz2A2 HIS 66 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 2jz2A2 HIS 66 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58