============================================================================= 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 9.123 -6.828 0.911 -99.200 -91.000 TYR 17 0.840 -4.108 12.364 -1.978 -99.200 -91.000 TYR 18 0.840 -4.664 9.528 8.970 -99.200 -91.000 PHE 20 1.000 -8.805 8.572 -0.820 -99.200 -91.000 PHE 36 1.000 -3.326 6.496 -2.695 -99.200 -91.000 TRP 41 1.040 -8.492 9.784 -8.488 -99.200 -91.000 TRP6 41 1.020 -8.211 9.024 -6.272 -99.200 -91.000 PHE 47 1.000 1.575 8.968 -0.162 -99.200 -91.000 HIS 61 0.900 -16.328 -18.981 1.502 -99.200 -91.000 HIS 62 0.900 -9.439 -22.060 6.517 -99.200 -91.000 HIS 63 0.900 -15.594 -17.058 5.951 -99.200 -91.000 HIS 64 0.900 -6.414 -18.233 10.692 -99.200 -91.000 HIS 65 0.900 -12.305 -13.489 14.722 -99.200 -91.000 HIS 66 0.900 -7.068 -10.982 15.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A19 MET 1 HA -0.16 -0.11 0.21 -0.75 4.52 3.71 2jz2A19 MET 1 HB2 -0.35 0.01 -0.07 -0.04 2.15 1.70 2jz2A19 MET 1 HB3 -0.09 -0.02 0.04 -0.04 2.03 1.91 2jz2A19 MET 1 HG2 0.03 -0.01 0.05 -0.04 2.63 2.66 2jz2A19 MET 1 HG3 0.02 0.00 -0.03 -0.04 2.56 2.50 2jz2A19 MET 1 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 2jz2A19 ILE 2 H -0.25 0.04 0.06 -0.55 8.25 7.55 2jz2A19 ILE 2 HA -0.15 0.13 0.49 -0.75 4.18 3.90 2jz2A19 ILE 2 HB -0.13 -0.09 -0.02 -0.04 1.89 1.61 2jz2A19 ILE 2 HG12 -0.05 0.03 -0.21 -0.04 1.49 1.22 2jz2A19 ILE 2 HG13 -0.09 0.06 -0.02 -0.04 1.21 1.12 2jz2A19 ILE 2 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2jz2A19 ILE 2 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.67 2jz2A19 PHE 3 H 0.02 0.21 0.16 -0.55 8.34 8.17 2jz2A19 PHE 3 HA -0.01 0.14 0.71 -0.75 4.62 4.70 2jz2A19 PHE 3 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.05 2jz2A19 PHE 3 HB3 -0.01 0.07 0.05 -0.04 3.06 3.13 2jz2A19 PHE 3 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.19 2jz2A19 PHE 3 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 2jz2A19 PHE 3 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.17 2jz2A19 PRO 4 HA 0.03 -0.01 0.28 -0.51 4.44 4.23 2jz2A19 PRO 4 HB2 0.02 0.14 -0.09 -0.04 2.28 2.31 2jz2A19 PRO 4 HB3 0.02 -0.11 -0.16 -0.04 2.02 1.73 2jz2A19 PRO 4 HG2 0.06 0.08 0.11 -0.04 2.03 2.23 2jz2A19 PRO 4 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2jz2A19 PRO 4 HD2 0.26 0.15 0.21 -0.04 3.68 4.26 2jz2A19 PRO 4 HD3 0.11 0.06 0.12 -0.04 3.65 3.89 2jz2A19 GLY 5 H 0.00 0.78 0.31 -0.55 8.43 8.98 2jz2A19 GLY 5 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 2jz2A19 GLY 5 HA3 0.01 0.16 0.80 -0.51 4.01 4.46 2jz2A19 ALA 6 H 0.04 0.26 -0.04 -0.55 8.40 8.10 2jz2A19 ALA 6 HA 0.03 0.15 0.73 -0.75 4.34 4.48 2jz2A19 ALA 6 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 2jz2A19 THR 7 H 0.02 0.18 0.19 -0.55 8.28 8.11 2jz2A19 THR 7 HA -0.01 0.21 0.87 -0.75 4.39 4.70 2jz2A19 THR 7 HB 0.02 -0.04 0.07 -0.04 4.32 4.32 2jz2A19 THR 7 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 2jz2A19 VAL 8 H -0.01 0.88 0.47 -0.55 8.24 9.03 2jz2A19 VAL 8 HA 0.02 0.26 1.16 -0.75 4.13 4.81 2jz2A19 VAL 8 HB 0.01 -0.00 -0.05 -0.04 2.12 2.04 2jz2A19 VAL 8 HG13 -0.01 -0.00 -0.33 -0.04 0.97 0.59 2jz2A19 VAL 8 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 2jz2A19 ARG 9 H 0.03 0.71 0.33 -0.55 8.46 8.98 2jz2A19 ARG 9 HA 0.10 0.19 1.09 -0.75 4.34 4.97 2jz2A19 ARG 9 HB2 0.05 -0.01 -0.07 -0.04 1.90 1.83 2jz2A19 ARG 9 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 2jz2A19 ARG 9 HG2 0.05 -0.03 -0.41 -0.04 1.67 1.24 2jz2A19 ARG 9 HG3 0.06 0.12 -0.16 -0.04 1.67 1.64 2jz2A19 ARG 9 HD2 0.00 0.04 -0.14 -0.04 3.22 3.09 2jz2A19 ARG 9 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 2jz2A19 VAL 10 H 0.13 0.60 0.23 -0.55 8.24 8.66 2jz2A19 VAL 10 HA -0.02 0.03 0.61 -0.75 4.13 3.99 2jz2A19 VAL 10 HB 0.11 0.04 0.29 -0.04 2.12 2.52 2jz2A19 VAL 10 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.58 2jz2A19 VAL 10 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 2jz2A19 THR 11 H 0.04 0.33 0.32 -0.55 8.28 8.43 2jz2A19 THR 11 HA 0.42 0.21 0.73 -0.75 4.39 4.99 2jz2A19 THR 11 HB 0.07 -0.02 0.10 -0.04 4.32 4.43 2jz2A19 THR 11 HG23 0.10 0.00 -0.14 -0.04 1.22 1.14 2jz2A19 ASN 12 H 0.00 0.04 -0.11 -0.55 8.53 7.92 2jz2A19 ASN 12 HA -0.12 0.08 0.65 -0.75 4.76 4.62 2jz2A19 ASN 12 HB2 -0.04 0.17 0.20 -0.04 2.88 3.16 2jz2A19 ASN 12 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.77 2jz2A19 ASN 12 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 2jz2A19 ASN 12 HD22 -0.08 0.06 0.08 -0.04 7.74 7.76 2jz2A19 VAL 13 H -0.33 0.25 0.26 -0.55 8.24 7.87 2jz2A19 VAL 13 HA -1.43 0.13 0.18 -0.75 4.13 2.26 2jz2A19 VAL 13 HB -0.24 -0.05 0.09 -0.04 2.12 1.88 2jz2A19 VAL 13 HG13 -0.20 0.01 -0.00 -0.04 0.97 0.74 2jz2A19 VAL 13 HG23 -0.45 0.03 0.10 -0.04 0.95 0.59 2jz2A19 ASP 14 H -0.14 -0.01 -0.31 -0.55 8.40 7.40 2jz2A19 ASP 14 HA -0.04 0.15 0.38 -0.75 4.63 4.36 2jz2A19 ASP 14 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 2jz2A19 ASP 14 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.59 2jz2A19 ASP 15 H -0.03 0.37 -0.52 -0.55 8.40 7.67 2jz2A19 ASP 15 HA 0.09 0.12 0.49 -0.75 4.63 4.58 2jz2A19 ASP 15 HB2 0.07 -0.04 0.02 -0.04 2.71 2.72 2jz2A19 ASP 15 HB3 0.07 0.11 -0.03 -0.04 2.70 2.81 2jz2A19 THR 16 H 0.13 0.10 0.15 -0.55 8.28 8.12 2jz2A19 THR 16 HA -0.04 0.20 0.44 -0.75 4.39 4.23 2jz2A19 THR 16 HB -0.25 -0.03 0.04 -0.04 4.32 4.03 2jz2A19 THR 16 HG23 -0.23 0.01 0.03 -0.04 1.22 0.98 2jz2A19 TYR 17 H 0.22 0.02 -0.19 -0.55 8.29 7.79 2jz2A19 TYR 17 HA 0.17 0.28 0.71 -0.75 4.56 4.96 2jz2A19 TYR 17 HB2 0.20 -0.02 0.04 -0.04 3.06 3.23 2jz2A19 TYR 17 HB3 0.05 -0.03 0.15 -0.04 2.98 3.11 2jz2A19 TYR 17 HD2 0.32 -0.02 -0.04 -0.04 7.15 7.36 2jz2A19 TYR 17 HE2 0.13 0.01 -0.06 -0.04 6.85 6.90 2jz2A19 TYR 18 H 0.16 0.29 -0.70 -0.55 8.29 7.49 2jz2A19 TYR 18 HA -0.01 0.09 0.45 -0.75 4.56 4.34 2jz2A19 TYR 18 HB2 -0.02 0.20 -0.07 -0.04 3.06 3.13 2jz2A19 TYR 18 HB3 -0.03 0.11 0.07 -0.04 2.98 3.09 2jz2A19 TYR 18 HD2 -0.03 0.13 -0.11 -0.04 7.15 7.10 2jz2A19 TYR 18 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.73 2jz2A19 ARG 19 H -0.03 0.31 0.39 -0.55 8.46 8.58 2jz2A19 ARG 19 HA -0.36 0.02 0.26 -0.75 4.34 3.52 2jz2A19 ARG 19 HB2 -0.40 -0.07 0.07 -0.04 1.90 1.46 2jz2A19 ARG 19 HB3 -0.37 0.30 0.33 -0.04 1.80 2.01 2jz2A19 ARG 19 HG2 -0.31 -0.07 -0.60 -0.04 1.67 0.64 2jz2A19 ARG 19 HG3 -1.15 -0.04 -0.27 -0.04 1.67 0.18 2jz2A19 ARG 19 HD2 -0.47 -0.04 -0.08 -0.04 3.22 2.59 2jz2A19 ARG 19 HD3 -0.28 0.07 -0.09 -0.04 3.22 2.88 2jz2A19 PHE 20 H 0.05 0.33 0.22 -0.55 8.34 8.38 2jz2A19 PHE 20 HA 0.07 0.14 0.63 -0.75 4.62 4.71 2jz2A19 PHE 20 HB2 -0.24 0.04 0.13 -0.04 3.15 3.04 2jz2A19 PHE 20 HB3 -0.02 0.01 0.03 -0.04 3.06 3.05 2jz2A19 PHE 20 HD2 0.15 -0.00 0.02 -0.04 7.28 7.41 2jz2A19 PHE 20 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 2jz2A19 PHE 20 HZ -0.10 0.00 -0.05 -0.04 7.32 7.13 2jz2A19 GLU 21 H 0.42 0.20 0.23 -0.55 8.60 8.91 2jz2A19 GLU 21 HA 0.24 0.18 1.10 -0.75 4.29 5.06 2jz2A19 GLU 21 HB2 0.15 -0.02 0.11 -0.04 2.09 2.29 2jz2A19 GLU 21 HB3 0.11 0.04 -0.03 -0.04 1.99 2.07 2jz2A19 GLU 21 HG2 0.09 -0.03 -0.12 -0.04 2.34 2.24 2jz2A19 GLU 21 HG3 0.12 0.01 -0.28 -0.04 2.34 2.15 2jz2A19 GLY 22 H 0.06 0.73 0.36 -0.55 8.43 9.03 2jz2A19 GLY 22 HA2 -0.04 0.21 0.96 -0.51 4.01 4.63 2jz2A19 GLY 22 HA3 -0.48 -0.03 0.07 -0.51 4.01 3.06 2jz2A19 LEU 23 H -0.19 0.69 0.32 -0.55 8.37 8.64 2jz2A19 LEU 23 HA -0.06 0.27 1.06 -0.75 4.35 4.86 2jz2A19 LEU 23 HB2 -0.08 0.01 0.13 -0.04 1.64 1.66 2jz2A19 LEU 23 HB3 -0.05 0.06 -0.13 -0.04 1.64 1.48 2jz2A19 LEU 23 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 2jz2A19 LEU 23 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.66 2jz2A19 LEU 23 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 2jz2A19 VAL 24 H -0.04 0.74 0.29 -0.55 8.24 8.67 2jz2A19 VAL 24 HA -0.07 0.14 0.55 -0.75 4.13 3.99 2jz2A19 VAL 24 HB -0.01 0.04 0.17 -0.04 2.12 2.29 2jz2A19 VAL 24 HG13 -0.02 -0.03 -0.39 -0.04 0.97 0.49 2jz2A19 VAL 24 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 2jz2A19 GLN 25 H -0.07 0.76 0.45 -0.55 8.47 9.06 2jz2A19 GLN 25 HA -0.04 0.15 0.73 -0.75 4.36 4.44 2jz2A19 GLN 25 HB2 -0.07 0.02 0.13 -0.04 2.15 2.19 2jz2A19 GLN 25 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 2jz2A19 GLN 25 HG2 -0.10 0.09 -0.01 -0.04 2.40 2.35 2jz2A19 GLN 25 HG3 -0.09 -0.03 -0.01 -0.04 2.39 2.21 2jz2A19 GLN 25 HE21 -0.06 0.03 -0.26 -0.04 6.97 6.65 2jz2A19 GLN 25 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 2jz2A19 ARG 26 H -0.04 0.13 0.11 -0.55 8.46 8.11 2jz2A19 ARG 26 HA -0.01 0.12 0.66 -0.75 4.34 4.36 2jz2A19 ARG 26 HB2 -0.02 0.08 -0.07 -0.04 1.90 1.85 2jz2A19 ARG 26 HB3 -0.02 0.19 -0.15 -0.04 1.80 1.77 2jz2A19 ARG 26 HG2 -0.04 -0.08 -0.11 -0.04 1.67 1.39 2jz2A19 ARG 26 HG3 -0.04 -0.11 -0.02 -0.04 1.67 1.45 2jz2A19 ARG 26 HD2 -0.03 0.07 -0.11 -0.04 3.22 3.11 2jz2A19 ARG 26 HD3 -0.04 -0.02 -0.09 -0.04 3.22 3.03 2jz2A19 VAL 27 H 0.01 0.23 0.15 -0.55 8.24 8.08 2jz2A19 VAL 27 HA -0.01 0.15 1.05 -0.75 4.13 4.56 2jz2A19 VAL 27 HB 0.02 0.04 0.15 -0.04 2.12 2.29 2jz2A19 VAL 27 HG13 -0.02 -0.05 -0.03 -0.04 0.97 0.83 2jz2A19 VAL 27 HG23 -0.00 0.03 -0.17 -0.04 0.95 0.76 2jz2A19 SER 28 H -0.01 0.79 0.11 -0.55 8.46 8.80 2jz2A19 SER 28 HA -0.01 0.22 0.82 -0.75 4.49 4.78 2jz2A19 SER 28 HB2 -0.02 -0.04 -0.19 -0.04 3.95 3.66 2jz2A19 SER 28 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.83 2jz2A19 ASP 29 H -0.00 0.10 -0.33 -0.55 8.40 7.62 2jz2A19 ASP 29 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 2jz2A19 ASP 29 HB2 -0.00 0.22 0.05 -0.04 2.71 2.95 2jz2A19 ASP 29 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 2jz2A19 GLY 30 H -0.02 0.15 0.07 -0.55 8.43 8.09 2jz2A19 GLY 30 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 2jz2A19 GLY 30 HA3 -0.00 0.22 0.63 -0.51 4.01 4.35 2jz2A19 LYS 31 H -0.00 0.25 -1.15 -0.55 8.42 6.96 2jz2A19 LYS 31 HA 0.02 0.14 0.98 -0.75 4.32 4.70 2jz2A19 LYS 31 HB2 0.00 0.07 -0.14 -0.04 1.87 1.76 2jz2A19 LYS 31 HB3 -0.01 -0.02 -0.17 -0.04 1.79 1.55 2jz2A19 LYS 31 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.36 2jz2A19 LYS 31 HG3 0.02 -0.07 -0.28 -0.04 1.46 1.09 2jz2A19 LYS 31 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 2jz2A19 LYS 31 HD3 -0.02 0.03 -0.17 -0.04 1.68 1.48 2jz2A19 LYS 31 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2jz2A19 LYS 31 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.91 2jz2A19 ALA 32 H 0.02 0.84 0.31 -0.55 8.40 9.02 2jz2A19 ALA 32 HA -0.02 0.13 0.80 -0.75 4.34 4.50 2jz2A19 ALA 32 HB3 -0.00 0.01 -0.22 -0.04 1.41 1.16 2jz2A19 ALA 33 H -0.04 0.71 0.29 -0.55 8.40 8.81 2jz2A19 ALA 33 HA -0.11 0.12 0.70 -0.75 4.34 4.30 2jz2A19 ALA 33 HB3 -0.08 -0.00 0.00 -0.04 1.41 1.29 2jz2A19 VAL 34 H -0.12 0.73 0.30 -0.55 8.24 8.61 2jz2A19 VAL 34 HA -0.17 0.09 0.58 -0.75 4.13 3.88 2jz2A19 VAL 34 HB -0.05 0.05 0.10 -0.04 2.12 2.18 2jz2A19 VAL 34 HG13 -0.58 0.00 -0.36 -0.04 0.97 -0.01 2jz2A19 VAL 34 HG23 0.15 0.01 -0.17 -0.04 0.95 0.90 2jz2A19 LEU 35 H -0.26 0.75 0.23 -0.55 8.37 8.54 2jz2A19 LEU 35 HA -0.29 0.20 0.95 -0.75 4.35 4.46 2jz2A19 LEU 35 HB2 -0.16 -0.04 0.08 -0.04 1.64 1.48 2jz2A19 LEU 35 HB3 -0.17 0.01 0.26 -0.04 1.64 1.69 2jz2A19 LEU 35 HG -0.18 0.04 -0.26 -0.04 1.64 1.21 2jz2A19 LEU 35 HD13 -0.17 -0.00 -0.11 -0.04 0.93 0.61 2jz2A19 LEU 35 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.70 2jz2A19 PHE 36 H -0.32 0.95 0.41 -0.55 8.34 8.82 2jz2A19 PHE 36 HA -0.19 0.16 0.93 -0.75 4.62 4.76 2jz2A19 PHE 36 HB2 -0.81 -0.05 0.11 -0.04 3.15 2.35 2jz2A19 PHE 36 HB3 -0.50 0.01 0.00 -0.04 3.06 2.54 2jz2A19 PHE 36 HD2 -0.15 0.11 -0.16 -0.04 7.28 7.04 2jz2A19 PHE 36 HE2 0.16 -0.01 -0.26 -0.04 7.38 7.23 2jz2A19 PHE 36 HZ 0.19 -0.02 -0.11 -0.04 7.32 7.33 2jz2A19 GLU 37 H -0.03 0.29 0.17 -0.55 8.60 8.47 2jz2A19 GLU 37 HA -0.26 0.39 0.79 -0.75 4.29 4.46 2jz2A19 GLU 37 HB2 -0.14 0.03 -0.29 -0.04 2.09 1.65 2jz2A19 GLU 37 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 2jz2A19 GLU 37 HG2 -0.07 0.09 -0.09 -0.04 2.34 2.23 2jz2A19 GLU 37 HG3 -0.06 -0.02 -0.09 -0.04 2.34 2.13 2jz2A19 ASN 38 H 0.08 0.58 0.09 -0.55 8.53 8.74 2jz2A19 ASN 38 HA 0.12 0.11 0.68 -0.75 4.76 4.92 2jz2A19 ASN 38 HB2 0.28 0.07 -0.17 -0.04 2.88 3.02 2jz2A19 ASN 38 HB3 0.42 -0.04 0.13 -0.04 2.79 3.26 2jz2A19 ASN 38 HD21 0.18 0.08 0.10 -0.04 7.03 7.35 2jz2A19 ASN 38 HD22 0.14 -0.01 0.04 -0.04 7.74 7.87 2jz2A19 GLY 39 H 0.08 0.22 0.04 -0.55 8.43 8.22 2jz2A19 GLY 39 HA2 0.06 0.06 0.40 -0.51 4.01 4.03 2jz2A19 GLY 39 HA3 0.09 0.09 0.49 -0.51 4.01 4.17 2jz2A19 ASN 40 H 0.14 0.32 0.38 -0.55 8.53 8.83 2jz2A19 ASN 40 HA 0.06 0.21 0.85 -0.75 4.76 5.13 2jz2A19 ASN 40 HB2 0.07 -0.03 -0.06 -0.04 2.88 2.81 2jz2A19 ASN 40 HB3 0.10 0.01 -0.00 -0.04 2.79 2.86 2jz2A19 ASN 40 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 2jz2A19 ASN 40 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 2jz2A19 TRP 41 H 0.25 0.22 0.05 -0.55 7.97 7.94 2jz2A19 TRP 41 HA -0.01 0.17 0.76 -0.75 4.62 4.79 2jz2A19 TRP 41 HB2 -0.01 0.01 0.04 -0.04 3.23 3.23 2jz2A19 TRP 41 HB3 -0.02 0.06 0.17 -0.04 3.23 3.40 2jz2A19 TRP 41 HD1 -0.02 -0.01 0.05 -0.04 7.22 7.21 2jz2A19 TRP 41 HE1 -0.04 -0.00 -0.05 -0.04 10.20 10.07 2jz2A19 TRP 41 HE3 -0.10 -0.01 -0.08 -0.04 7.59 7.35 2jz2A19 TRP 41 HZ2 -0.26 -0.00 -0.10 -0.04 7.44 7.04 2jz2A19 TRP 41 HZ3 -0.63 0.00 -0.12 -0.04 7.13 6.35 2jz2A19 TRP 41 HH2 -1.11 -0.01 -0.09 -0.04 7.19 5.94 2jz2A19 ASP 42 H -0.24 0.22 0.22 -0.55 8.40 8.05 2jz2A19 ASP 42 HA -0.55 0.34 0.99 -0.75 4.63 4.65 2jz2A19 ASP 42 HB2 -0.18 -0.02 0.05 -0.04 2.71 2.51 2jz2A19 ASP 42 HB3 -0.23 0.00 0.02 -0.04 2.70 2.46 2jz2A19 LYS 43 H -0.55 0.71 0.22 -0.55 8.42 8.25 2jz2A19 LYS 43 HA -0.27 0.12 0.76 -0.75 4.32 4.18 2jz2A19 LYS 43 HB2 -1.23 0.03 -0.28 -0.04 1.87 0.35 2jz2A19 LYS 43 HB3 -0.31 -0.09 0.11 -0.04 1.79 1.46 2jz2A19 LYS 43 HG2 -0.25 -0.02 -0.07 -0.04 1.46 1.08 2jz2A19 LYS 43 HG3 -0.10 -0.01 -0.19 -0.04 1.46 1.11 2jz2A19 LYS 43 HD2 0.02 0.02 0.12 -0.04 1.69 1.80 2jz2A19 LYS 43 HD3 0.43 0.02 0.00 -0.04 1.68 2.10 2jz2A19 LYS 43 HE2 0.28 -0.02 -0.04 -0.04 2.99 3.17 2jz2A19 LYS 43 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 2jz2A19 LEU 44 H -0.13 0.21 0.07 -0.55 8.37 7.97 2jz2A19 LEU 44 HA -0.17 0.36 1.07 -0.75 4.35 4.86 2jz2A19 LEU 44 HB2 -0.13 -0.00 -0.01 -0.04 1.64 1.46 2jz2A19 LEU 44 HB3 -0.09 0.00 0.16 -0.04 1.64 1.67 2jz2A19 LEU 44 HG -0.11 -0.04 -0.28 -0.04 1.64 1.17 2jz2A19 LEU 44 HD13 -0.13 0.03 -0.29 -0.04 0.93 0.50 2jz2A19 LEU 44 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 2jz2A19 VAL 45 H -0.14 0.67 0.23 -0.55 8.24 8.45 2jz2A19 VAL 45 HA -0.19 0.17 0.96 -0.75 4.13 4.31 2jz2A19 VAL 45 HB -0.20 -0.01 0.01 -0.04 2.12 1.88 2jz2A19 VAL 45 HG13 -0.43 0.02 -0.08 -0.04 0.97 0.43 2jz2A19 VAL 45 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 2jz2A19 THR 46 H -0.26 0.18 0.14 -0.55 8.28 7.79 2jz2A19 THR 46 HA -0.19 0.17 0.80 -0.75 4.39 4.42 2jz2A19 THR 46 HB -0.12 0.01 0.04 -0.04 4.32 4.21 2jz2A19 THR 46 HG23 -0.06 -0.01 -0.23 -0.04 1.22 0.88 2jz2A19 PHE 47 H -0.01 0.71 0.46 -0.55 8.34 8.95 2jz2A19 PHE 47 HA 0.04 0.17 0.86 -0.75 4.62 4.94 2jz2A19 PHE 47 HB2 0.03 0.05 -0.01 -0.04 3.15 3.19 2jz2A19 PHE 47 HB3 0.06 -0.09 0.12 -0.04 3.06 3.11 2jz2A19 PHE 47 HD2 0.08 0.00 -0.03 -0.04 7.28 7.29 2jz2A19 PHE 47 HE2 0.33 -0.02 -0.06 -0.04 7.38 7.59 2jz2A19 PHE 47 HZ 0.32 -0.02 -0.08 -0.04 7.32 7.50 2jz2A19 ARG 48 H 0.21 0.11 0.16 -0.55 8.46 8.38 2jz2A19 ARG 48 HA 0.05 0.23 0.95 -0.75 4.34 4.82 2jz2A19 ARG 48 HB2 0.06 -0.08 0.09 -0.04 1.90 1.93 2jz2A19 ARG 48 HB3 0.03 0.05 0.22 -0.04 1.80 2.06 2jz2A19 ARG 48 HG2 0.04 0.08 -0.04 -0.04 1.67 1.72 2jz2A19 ARG 48 HG3 0.09 -0.04 0.03 -0.04 1.67 1.71 2jz2A19 ARG 48 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 2jz2A19 ARG 48 HD3 0.03 0.05 0.01 -0.04 3.22 3.26 2jz2A19 LEU 49 H 0.01 0.67 0.30 -0.55 8.37 8.80 2jz2A19 LEU 49 HA -0.01 0.12 0.32 -0.75 4.35 4.03 2jz2A19 LEU 49 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 2jz2A19 LEU 49 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 2jz2A19 LEU 49 HG -0.02 0.02 -0.53 -0.04 1.64 1.07 2jz2A19 LEU 49 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.81 2jz2A19 LEU 49 HD23 -0.05 0.01 -0.25 -0.04 0.89 0.56 2jz2A19 SER 50 H 0.00 0.05 -0.05 -0.55 8.46 7.92 2jz2A19 SER 50 HA -0.01 0.27 0.70 -0.75 4.49 4.69 2jz2A19 SER 50 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2jz2A19 SER 50 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 2jz2A19 GLU 51 H 0.02 0.07 -0.59 -0.55 8.60 7.56 2jz2A19 GLU 51 HA -0.00 0.18 0.62 -0.75 4.29 4.34 2jz2A19 GLU 51 HB2 0.06 0.06 0.06 -0.04 2.09 2.24 2jz2A19 GLU 51 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 2jz2A19 GLU 51 HG2 0.02 0.09 -0.05 -0.04 2.34 2.36 2jz2A19 GLU 51 HG3 0.05 -0.10 -0.02 -0.04 2.34 2.22 2jz2A19 LEU 52 H 0.00 0.17 -0.40 -0.55 8.37 7.60 2jz2A19 LEU 52 HA -0.01 0.08 0.95 -0.75 4.35 4.62 2jz2A19 LEU 52 HB2 0.00 0.04 -0.10 -0.04 1.64 1.55 2jz2A19 LEU 52 HB3 0.00 0.01 -0.06 -0.04 1.64 1.56 2jz2A19 LEU 52 HG 0.03 0.00 -0.25 -0.04 1.64 1.39 2jz2A19 LEU 52 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 2jz2A19 LEU 52 HD23 -0.15 0.00 -0.22 -0.04 0.89 0.48 2jz2A19 GLU 53 H 0.01 0.48 0.31 -0.55 8.60 8.85 2jz2A19 GLU 53 HA -0.00 0.25 0.86 -0.75 4.29 4.64 2jz2A19 GLU 53 HB2 0.01 0.05 0.05 -0.04 2.09 2.15 2jz2A19 GLU 53 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 2jz2A19 GLU 53 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2jz2A19 GLU 53 HG3 0.02 -0.09 -0.16 -0.04 2.34 2.07 2jz2A19 ALA 54 H 0.00 0.20 0.12 -0.55 8.40 8.18 2jz2A19 ALA 54 HA 0.01 0.15 0.83 -0.75 4.34 4.57 2jz2A19 ALA 54 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2jz2A19 VAL 55 H 0.02 0.50 0.32 -0.55 8.24 8.53 2jz2A19 VAL 55 HA 0.01 0.10 0.62 -0.75 4.13 4.11 2jz2A19 VAL 55 HB 0.02 0.01 -0.11 -0.04 2.12 2.00 2jz2A19 VAL 55 HG13 0.02 -0.03 0.03 -0.04 0.97 0.96 2jz2A19 VAL 55 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 2jz2A19 LYS 56 H 0.02 0.10 0.11 -0.55 8.42 8.09 2jz2A19 LYS 56 HA 0.01 0.24 0.84 -0.75 4.32 4.66 2jz2A19 LYS 56 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 2jz2A19 LYS 56 HB3 0.01 -0.06 0.11 -0.04 1.79 1.82 2jz2A19 LYS 56 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.32 2jz2A19 LYS 56 HG3 0.01 0.17 -0.06 -0.04 1.46 1.53 2jz2A19 LYS 56 HD2 0.01 0.10 0.07 -0.04 1.69 1.83 2jz2A19 LYS 56 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2jz2A19 LYS 56 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 2jz2A19 LYS 56 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 2jz2A19 PRO 57 HA 0.02 -0.02 0.39 -0.51 4.44 4.32 2jz2A19 PRO 57 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 2jz2A19 PRO 57 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 2jz2A19 PRO 57 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2jz2A19 PRO 57 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 2jz2A19 PRO 57 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 2jz2A19 PRO 57 HD3 0.02 0.35 0.32 -0.04 3.65 4.30 2jz2A19 ILE 58 H 0.02 0.05 0.18 -0.55 8.25 7.95 2jz2A19 ILE 58 HA 0.02 0.04 0.45 -0.75 4.18 3.93 2jz2A19 ILE 58 HB 0.02 0.04 0.05 -0.04 1.89 1.95 2jz2A19 ILE 58 HG12 0.03 0.03 0.09 -0.04 1.49 1.59 2jz2A19 ILE 58 HG13 0.02 -0.05 0.17 -0.04 1.21 1.31 2jz2A19 ILE 58 HG23 0.02 0.01 0.12 -0.04 0.93 1.04 2jz2A19 ILE 58 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 2jz2A19 LEU 59 H 0.01 0.04 0.19 -0.55 8.37 8.07 2jz2A19 LEU 59 HA 0.01 0.32 0.87 -0.75 4.35 4.79 2jz2A19 LEU 59 HB2 0.03 -0.11 0.16 -0.04 1.64 1.67 2jz2A19 LEU 59 HB3 0.02 0.16 0.01 -0.04 1.64 1.78 2jz2A19 LEU 59 HG -0.03 -0.18 -0.13 -0.04 1.64 1.26 2jz2A19 LEU 59 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2jz2A19 LEU 59 HD23 0.02 0.02 0.07 -0.04 0.89 0.96 2jz2A19 GLU 60 H 0.02 0.17 0.10 -0.55 8.60 8.35 2jz2A19 GLU 60 HA 0.03 0.26 0.64 -0.75 4.29 4.47 2jz2A19 GLU 60 HB2 0.02 0.07 0.20 -0.04 2.09 2.33 2jz2A19 GLU 60 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 2jz2A19 GLU 60 HG2 0.03 -0.06 0.07 -0.04 2.34 2.35 2jz2A19 GLU 60 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 2jz2A19 HIS 61 H -0.00 0.22 -0.50 -0.55 8.41 7.59 2jz2A19 HIS 61 HA -0.27 0.02 0.26 -0.75 4.63 3.88 2jz2A19 HIS 61 HB2 -0.05 -0.02 -0.18 -0.04 3.26 2.98 2jz2A19 HIS 61 HB3 -0.03 0.25 0.05 -0.04 3.20 3.43 2jz2A19 HIS 61 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 2jz2A19 HIS 61 HE1 0.11 0.01 0.01 -0.04 7.75 7.83 2jz2A19 HIS 62 H 0.07 -0.11 -0.82 -0.55 8.41 7.00 2jz2A19 HIS 62 HA 0.03 0.13 0.21 -0.75 4.63 4.25 2jz2A19 HIS 62 HB2 0.02 0.03 -0.00 -0.04 3.26 3.26 2jz2A19 HIS 62 HB3 0.01 -0.14 -0.08 -0.04 3.20 2.95 2jz2A19 HIS 62 HD2 0.06 0.01 0.05 -0.04 6.97 7.05 2jz2A19 HIS 62 HE1 0.14 -0.00 -0.04 -0.04 7.75 7.80 2jz2A19 HIS 63 H -0.18 -0.15 -0.44 -0.55 8.41 7.09 2jz2A19 HIS 63 HA -0.02 -0.15 0.27 -0.75 4.63 3.98 2jz2A19 HIS 63 HB2 -0.14 0.30 0.17 -0.04 3.26 3.55 2jz2A19 HIS 63 HB3 -0.09 -0.02 -0.00 -0.04 3.20 3.05 2jz2A19 HIS 63 HD2 -0.06 -0.07 -0.02 -0.04 6.97 6.77 2jz2A19 HIS 63 HE1 -0.55 -0.02 0.00 -0.04 7.75 7.13 2jz2A19 HIS 64 H 0.17 -0.05 0.02 -0.55 8.41 8.01 2jz2A19 HIS 64 HA -0.04 0.30 0.78 -0.75 4.63 4.91 2jz2A19 HIS 64 HB2 0.08 -0.07 -0.05 -0.04 3.26 3.18 2jz2A19 HIS 64 HB3 0.07 -0.15 0.07 -0.04 3.20 3.15 2jz2A19 HIS 64 HD2 0.12 0.03 -0.05 -0.04 6.97 7.03 2jz2A19 HIS 64 HE1 0.06 -0.01 -0.08 -0.04 7.75 7.67 2jz2A19 HIS 65 H 0.22 -0.05 0.06 -0.55 8.41 8.08 2jz2A19 HIS 65 HA 0.09 -0.09 0.38 -0.75 4.63 4.25 2jz2A19 HIS 65 HB2 -0.01 -0.07 -0.15 -0.04 3.26 2.99 2jz2A19 HIS 65 HB3 -0.07 0.31 0.19 -0.04 3.20 3.59 2jz2A19 HIS 65 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2jz2A19 HIS 65 HE1 -0.15 0.01 -0.05 -0.04 7.75 7.51 2jz2A19 HIS 66 H 0.03 0.06 0.02 -0.55 8.41 7.97 2jz2A19 HIS 66 HA -0.07 0.16 0.21 -0.75 4.63 4.17 2jz2A19 HIS 66 HB2 -0.04 0.05 0.05 -0.04 3.26 3.29 2jz2A19 HIS 66 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 2jz2A19 HIS 66 HD2 -0.23 -0.07 0.06 -0.04 6.97 6.69 2jz2A19 HIS 66 HE1 -0.05 0.01 0.00 -0.04 7.75 7.67