============================================================================= 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 8.884 -8.416 -0.125 -99.200 -91.000 TYR 17 0.840 -5.005 10.895 -1.859 -99.200 -91.000 TYR 18 0.840 -4.739 9.407 9.369 -99.200 -91.000 PHE 20 1.000 -8.435 8.382 1.344 -99.200 -91.000 PHE 36 1.000 -3.392 6.997 -2.873 -99.200 -91.000 TRP 41 1.040 -8.943 10.123 -9.326 -99.200 -91.000 TRP6 41 1.020 -8.234 9.278 -7.238 -99.200 -91.000 PHE 47 1.000 1.551 9.306 0.183 -99.200 -91.000 HIS 61 0.900 -5.448 -21.618 3.148 -99.200 -91.000 HIS 62 0.900 4.122 -19.772 0.323 -99.200 -91.000 HIS 63 0.900 5.138 -19.207 6.149 -99.200 -91.000 HIS 64 0.900 2.274 -28.972 4.880 -99.200 -91.000 HIS 65 0.900 2.701 -26.018 12.367 -99.200 -91.000 HIS 66 0.900 8.125 -29.432 8.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A15 MET 1 HA -0.16 -0.12 0.22 -0.75 4.52 3.71 2jz2A15 MET 1 HB2 -0.39 0.03 -0.06 -0.04 2.15 1.69 2jz2A15 MET 1 HB3 -0.13 -0.03 0.04 -0.04 2.03 1.87 2jz2A15 MET 1 HG2 -0.06 -0.01 0.04 -0.04 2.63 2.56 2jz2A15 MET 1 HG3 -0.32 0.00 -0.07 -0.04 2.56 2.13 2jz2A15 MET 1 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 2jz2A15 ILE 2 H -0.24 0.09 0.11 -0.55 8.25 7.66 2jz2A15 ILE 2 HA -0.21 0.23 0.93 -0.75 4.18 4.37 2jz2A15 ILE 2 HB -0.09 -0.07 0.01 -0.04 1.89 1.69 2jz2A15 ILE 2 HG12 -0.05 0.11 -0.10 -0.04 1.49 1.41 2jz2A15 ILE 2 HG13 -0.08 -0.05 -0.16 -0.04 1.21 0.88 2jz2A15 ILE 2 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.77 2jz2A15 ILE 2 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.76 2jz2A15 PHE 3 H 0.06 0.18 0.12 -0.55 8.34 8.14 2jz2A15 PHE 3 HA -0.01 0.20 0.89 -0.75 4.62 4.94 2jz2A15 PHE 3 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.09 2jz2A15 PHE 3 HB3 -0.01 0.09 0.04 -0.04 3.06 3.14 2jz2A15 PHE 3 HD2 -0.00 0.00 -0.03 -0.04 7.28 7.21 2jz2A15 PHE 3 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2jz2A15 PHE 3 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2jz2A15 PRO 4 HA 0.03 0.03 0.40 -0.51 4.44 4.39 2jz2A15 PRO 4 HB2 0.03 0.07 -0.06 -0.04 2.28 2.28 2jz2A15 PRO 4 HB3 0.01 0.07 -0.22 -0.04 2.02 1.84 2jz2A15 PRO 4 HG2 0.05 0.08 0.09 -0.04 2.03 2.20 2jz2A15 PRO 4 HG3 0.03 -0.17 0.08 -0.04 2.03 1.92 2jz2A15 PRO 4 HD2 0.16 0.13 0.20 -0.04 3.68 4.14 2jz2A15 PRO 4 HD3 0.10 0.19 0.26 -0.04 3.65 4.16 2jz2A15 GLY 5 H 0.00 0.79 0.28 -0.55 8.43 8.96 2jz2A15 GLY 5 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 2jz2A15 GLY 5 HA3 0.00 0.10 0.56 -0.51 4.01 4.16 2jz2A15 ALA 6 H 0.03 0.11 -0.28 -0.55 8.40 7.72 2jz2A15 ALA 6 HA 0.01 0.15 0.82 -0.75 4.34 4.57 2jz2A15 ALA 6 HB3 0.06 0.05 -0.01 -0.04 1.41 1.48 2jz2A15 THR 7 H 0.01 0.16 0.15 -0.55 8.28 8.04 2jz2A15 THR 7 HA -0.01 0.22 0.87 -0.75 4.39 4.72 2jz2A15 THR 7 HB 0.00 0.00 0.10 -0.04 4.32 4.38 2jz2A15 THR 7 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2jz2A15 VAL 8 H -0.01 0.67 0.41 -0.55 8.24 8.76 2jz2A15 VAL 8 HA 0.01 0.21 1.00 -0.75 4.13 4.59 2jz2A15 VAL 8 HB -0.00 -0.03 -0.18 -0.04 2.12 1.87 2jz2A15 VAL 8 HG13 0.00 -0.00 -0.30 -0.04 0.97 0.63 2jz2A15 VAL 8 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.68 2jz2A15 ARG 9 H 0.01 0.55 0.26 -0.55 8.46 8.72 2jz2A15 ARG 9 HA 0.05 0.27 1.16 -0.75 4.34 5.07 2jz2A15 ARG 9 HB2 0.01 -0.01 -0.08 -0.04 1.90 1.78 2jz2A15 ARG 9 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.85 2jz2A15 ARG 9 HG2 -0.03 0.00 -0.28 -0.04 1.67 1.33 2jz2A15 ARG 9 HG3 0.01 0.08 -0.24 -0.04 1.67 1.47 2jz2A15 ARG 9 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2jz2A15 ARG 9 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2jz2A15 VAL 10 H 0.08 0.81 0.33 -0.55 8.24 8.91 2jz2A15 VAL 10 HA -0.08 0.14 0.59 -0.75 4.13 4.03 2jz2A15 VAL 10 HB 0.09 0.18 0.33 -0.04 2.12 2.68 2jz2A15 VAL 10 HG13 -0.35 -0.05 -0.12 -0.04 0.97 0.40 2jz2A15 VAL 10 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 2jz2A15 THR 11 H -0.01 0.74 0.43 -0.55 8.28 8.90 2jz2A15 THR 11 HA 0.15 0.14 0.75 -0.75 4.39 4.67 2jz2A15 THR 11 HB 0.06 0.07 -0.05 -0.04 4.32 4.36 2jz2A15 THR 11 HG23 0.11 -0.01 0.06 -0.04 1.22 1.33 2jz2A15 ASN 12 H 0.01 0.14 0.00 -0.55 8.53 8.14 2jz2A15 ASN 12 HA 0.04 0.04 0.50 -0.75 4.76 4.58 2jz2A15 ASN 12 HB2 -0.02 -0.01 0.17 -0.04 2.88 2.98 2jz2A15 ASN 12 HB3 -0.07 0.02 0.11 -0.04 2.79 2.81 2jz2A15 ASN 12 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 2jz2A15 ASN 12 HD22 0.07 0.04 0.02 -0.04 7.74 7.82 2jz2A15 VAL 13 H -0.04 0.15 0.26 -0.55 8.24 8.06 2jz2A15 VAL 13 HA -0.62 0.16 0.29 -0.75 4.13 3.21 2jz2A15 VAL 13 HB -0.16 -0.05 0.05 -0.04 2.12 1.92 2jz2A15 VAL 13 HG13 -0.43 0.01 0.05 -0.04 0.97 0.56 2jz2A15 VAL 13 HG23 -0.22 0.02 0.10 -0.04 0.95 0.80 2jz2A15 ASP 14 H -0.01 -0.09 -0.33 -0.55 8.40 7.43 2jz2A15 ASP 14 HA -0.03 0.14 0.42 -0.75 4.63 4.41 2jz2A15 ASP 14 HB2 0.01 0.00 0.04 -0.04 2.71 2.73 2jz2A15 ASP 14 HB3 0.05 -0.10 0.06 -0.04 2.70 2.67 2jz2A15 ASP 15 H 0.08 -0.01 -0.17 -0.55 8.40 7.75 2jz2A15 ASP 15 HA 0.08 0.12 0.39 -0.75 4.63 4.47 2jz2A15 ASP 15 HB2 0.27 -0.00 0.03 -0.04 2.71 2.97 2jz2A15 ASP 15 HB3 0.22 0.03 -0.07 -0.04 2.70 2.84 2jz2A15 THR 16 H -0.00 0.11 0.14 -0.55 8.28 7.98 2jz2A15 THR 16 HA -0.06 0.17 0.40 -0.75 4.39 4.15 2jz2A15 THR 16 HB -0.47 0.05 -0.02 -0.04 4.32 3.83 2jz2A15 THR 16 HG23 -0.11 0.02 0.05 -0.04 1.22 1.14 2jz2A15 TYR 17 H 0.01 -0.02 -0.32 -0.55 8.29 7.40 2jz2A15 TYR 17 HA -1.03 0.18 0.29 -0.75 4.56 3.24 2jz2A15 TYR 17 HB2 -0.05 -0.05 -0.01 -0.04 3.06 2.91 2jz2A15 TYR 17 HB3 -0.32 0.00 0.09 -0.04 2.98 2.71 2jz2A15 TYR 17 HD2 -0.73 -0.01 -0.04 -0.04 7.15 6.33 2jz2A15 TYR 17 HE2 -0.19 0.01 -0.06 -0.04 6.85 6.56 2jz2A15 TYR 18 H 0.17 0.24 -1.10 -0.55 8.29 7.05 2jz2A15 TYR 18 HA 0.07 0.02 0.41 -0.75 4.56 4.31 2jz2A15 TYR 18 HB2 0.03 0.23 -0.00 -0.04 3.06 3.28 2jz2A15 TYR 18 HB3 0.06 0.01 0.02 -0.04 2.98 3.04 2jz2A15 TYR 18 HD2 0.03 -0.03 -0.35 -0.04 7.15 6.76 2jz2A15 TYR 18 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 2jz2A15 ARG 19 H -0.18 0.64 0.31 -0.55 8.46 8.67 2jz2A15 ARG 19 HA -0.24 -0.00 0.30 -0.75 4.34 3.65 2jz2A15 ARG 19 HB2 -0.25 0.33 0.18 -0.04 1.90 2.12 2jz2A15 ARG 19 HB3 -0.24 -0.08 0.22 -0.04 1.80 1.66 2jz2A15 ARG 19 HG2 -0.52 -0.02 -0.00 -0.04 1.67 1.08 2jz2A15 ARG 19 HG3 -1.72 -0.03 -0.27 -0.04 1.67 -0.39 2jz2A15 ARG 19 HD2 -0.18 -0.03 0.00 -0.04 3.22 2.97 2jz2A15 ARG 19 HD3 -0.17 -0.03 -0.04 -0.04 3.22 2.94 2jz2A15 PHE 20 H 0.31 0.31 -0.04 -0.55 8.34 8.37 2jz2A15 PHE 20 HA 0.07 0.18 0.92 -0.75 4.62 5.04 2jz2A15 PHE 20 HB2 0.25 0.13 0.06 -0.04 3.15 3.56 2jz2A15 PHE 20 HB3 0.32 0.01 0.01 -0.04 3.06 3.35 2jz2A15 PHE 20 HD2 0.12 0.03 -0.46 -0.04 7.28 6.92 2jz2A15 PHE 20 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.33 2jz2A15 PHE 20 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 2jz2A15 GLU 21 H 0.22 0.16 0.18 -0.55 8.60 8.62 2jz2A15 GLU 21 HA 0.11 0.25 1.14 -0.75 4.29 5.04 2jz2A15 GLU 21 HB2 0.09 -0.04 0.12 -0.04 2.09 2.22 2jz2A15 GLU 21 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 2jz2A15 GLU 21 HG2 0.02 0.00 -0.05 -0.04 2.34 2.27 2jz2A15 GLU 21 HG3 0.03 0.02 -0.12 -0.04 2.34 2.22 2jz2A15 GLY 22 H 0.02 0.77 0.41 -0.55 8.43 9.09 2jz2A15 GLY 22 HA2 -0.07 0.22 0.84 -0.51 4.01 4.48 2jz2A15 GLY 22 HA3 -0.34 -0.05 0.17 -0.51 4.01 3.28 2jz2A15 LEU 23 H -0.19 0.66 0.31 -0.55 8.37 8.61 2jz2A15 LEU 23 HA -0.05 0.26 0.97 -0.75 4.35 4.78 2jz2A15 LEU 23 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.55 2jz2A15 LEU 23 HB3 -0.08 -0.04 0.14 -0.04 1.64 1.62 2jz2A15 LEU 23 HG -0.04 0.03 -0.29 -0.04 1.64 1.30 2jz2A15 LEU 23 HD13 -0.02 0.08 -0.34 -0.04 0.93 0.61 2jz2A15 LEU 23 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2jz2A15 VAL 24 H -0.03 0.65 0.25 -0.55 8.24 8.55 2jz2A15 VAL 24 HA -0.05 0.18 0.56 -0.75 4.13 4.06 2jz2A15 VAL 24 HB -0.00 -0.06 0.21 -0.04 2.12 2.23 2jz2A15 VAL 24 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.54 2jz2A15 VAL 24 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2jz2A15 GLN 25 H -0.06 0.76 0.45 -0.55 8.47 9.08 2jz2A15 GLN 25 HA -0.04 0.10 0.62 -0.75 4.36 4.29 2jz2A15 GLN 25 HB2 -0.06 -0.02 0.12 -0.04 2.15 2.15 2jz2A15 GLN 25 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 2jz2A15 GLN 25 HG2 -0.09 0.10 0.03 -0.04 2.40 2.40 2jz2A15 GLN 25 HG3 -0.08 -0.04 -0.04 -0.04 2.39 2.19 2jz2A15 GLN 25 HE21 -0.06 0.02 -0.32 -0.04 6.97 6.57 2jz2A15 GLN 25 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.53 2jz2A15 ARG 26 H -0.03 0.17 0.11 -0.55 8.46 8.16 2jz2A15 ARG 26 HA -0.01 0.09 0.39 -0.75 4.34 4.07 2jz2A15 ARG 26 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 2jz2A15 ARG 26 HB3 -0.02 0.17 -0.16 -0.04 1.80 1.75 2jz2A15 ARG 26 HG2 -0.02 -0.04 -0.36 -0.04 1.67 1.21 2jz2A15 ARG 26 HG3 -0.02 0.05 -0.12 -0.04 1.67 1.53 2jz2A15 ARG 26 HD2 -0.04 -0.16 0.03 -0.04 3.22 3.02 2jz2A15 ARG 26 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 2jz2A15 VAL 27 H -0.01 0.22 0.13 -0.55 8.24 8.03 2jz2A15 VAL 27 HA -0.02 0.05 0.99 -0.75 4.13 4.40 2jz2A15 VAL 27 HB -0.04 0.02 0.12 -0.04 2.12 2.18 2jz2A15 VAL 27 HG13 -0.05 0.08 0.06 -0.04 0.97 1.01 2jz2A15 VAL 27 HG23 -0.03 0.05 -0.29 -0.04 0.95 0.64 2jz2A15 SER 28 H -0.02 0.67 0.26 -0.55 8.46 8.83 2jz2A15 SER 28 HA -0.02 0.23 0.82 -0.75 4.49 4.77 2jz2A15 SER 28 HB2 -0.02 0.01 -0.16 -0.04 3.95 3.74 2jz2A15 SER 28 HB3 -0.01 -0.10 -0.16 -0.04 3.93 3.62 2jz2A15 ASP 29 H -0.01 0.17 0.07 -0.55 8.40 8.08 2jz2A15 ASP 29 HA -0.02 0.17 0.61 -0.75 4.63 4.64 2jz2A15 ASP 29 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 2jz2A15 ASP 29 HB3 -0.01 0.00 0.26 -0.04 2.70 2.91 2jz2A15 GLY 30 H -0.02 0.55 0.22 -0.55 8.43 8.64 2jz2A15 GLY 30 HA2 -0.01 0.02 0.34 -0.51 4.01 3.86 2jz2A15 GLY 30 HA3 -0.00 0.20 0.81 -0.51 4.01 4.51 2jz2A15 LYS 31 H -0.01 0.19 -0.32 -0.55 8.42 7.73 2jz2A15 LYS 31 HA 0.02 0.07 0.94 -0.75 4.32 4.61 2jz2A15 LYS 31 HB2 0.00 0.02 -0.37 -0.04 1.87 1.49 2jz2A15 LYS 31 HB3 -0.00 -0.06 -0.16 -0.04 1.79 1.53 2jz2A15 LYS 31 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2jz2A15 LYS 31 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.21 2jz2A15 LYS 31 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 2jz2A15 LYS 31 HD3 -0.02 0.02 -0.17 -0.04 1.68 1.47 2jz2A15 LYS 31 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.82 2jz2A15 LYS 31 HE3 0.00 -0.01 -0.17 -0.04 2.99 2.77 2jz2A15 ALA 32 H 0.02 0.81 0.34 -0.55 8.40 9.03 2jz2A15 ALA 32 HA -0.01 0.08 0.69 -0.75 4.34 4.35 2jz2A15 ALA 32 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 2jz2A15 ALA 33 H -0.03 0.58 0.28 -0.55 8.40 8.68 2jz2A15 ALA 33 HA -0.07 0.06 0.77 -0.75 4.34 4.35 2jz2A15 ALA 33 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.33 2jz2A15 VAL 34 H -0.08 0.67 0.22 -0.55 8.24 8.50 2jz2A15 VAL 34 HA -0.16 0.15 0.60 -0.75 4.13 3.97 2jz2A15 VAL 34 HB -0.10 0.10 0.13 -0.04 2.12 2.20 2jz2A15 VAL 34 HG13 -0.52 -0.00 -0.31 -0.04 0.97 0.09 2jz2A15 VAL 34 HG23 0.12 -0.00 -0.19 -0.04 0.95 0.84 2jz2A15 LEU 35 H -0.23 0.80 0.33 -0.55 8.37 8.73 2jz2A15 LEU 35 HA -0.25 0.18 1.03 -0.75 4.35 4.56 2jz2A15 LEU 35 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.51 2jz2A15 LEU 35 HB3 -0.14 -0.02 0.20 -0.04 1.64 1.65 2jz2A15 LEU 35 HG -0.13 0.06 -0.29 -0.04 1.64 1.23 2jz2A15 LEU 35 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.60 2jz2A15 LEU 35 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 2jz2A15 PHE 36 H -0.18 0.83 0.43 -0.55 8.34 8.87 2jz2A15 PHE 36 HA 0.01 0.19 1.00 -0.75 4.62 5.07 2jz2A15 PHE 36 HB2 -0.28 -0.05 0.13 -0.04 3.15 2.91 2jz2A15 PHE 36 HB3 0.20 0.02 0.02 -0.04 3.06 3.26 2jz2A15 PHE 36 HD2 -0.06 0.12 -0.02 -0.04 7.28 7.28 2jz2A15 PHE 36 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 2jz2A15 PHE 36 HZ 0.13 -0.02 -0.11 -0.04 7.32 7.28 2jz2A15 GLU 37 H 0.21 0.27 0.12 -0.55 8.60 8.66 2jz2A15 GLU 37 HA -0.03 0.23 0.99 -0.75 4.29 4.72 2jz2A15 GLU 37 HB2 -0.02 -0.02 -0.31 -0.04 2.09 1.70 2jz2A15 GLU 37 HB3 0.05 0.00 0.08 -0.04 1.99 2.08 2jz2A15 GLU 37 HG2 -0.01 0.06 -0.09 -0.04 2.34 2.26 2jz2A15 GLU 37 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 2jz2A15 ASN 38 H 0.24 0.83 0.10 -0.55 8.53 9.15 2jz2A15 ASN 38 HA 0.20 0.17 0.91 -0.75 4.76 5.28 2jz2A15 ASN 38 HB2 0.42 0.04 -0.12 -0.04 2.88 3.18 2jz2A15 ASN 38 HB3 0.68 -0.02 0.11 -0.04 2.79 3.52 2jz2A15 ASN 38 HD21 0.16 0.06 0.06 -0.04 7.03 7.27 2jz2A15 ASN 38 HD22 0.09 -0.01 -0.00 -0.04 7.74 7.78 2jz2A15 GLY 39 H 0.11 0.21 -0.02 -0.55 8.43 8.19 2jz2A15 GLY 39 HA2 0.08 0.05 0.37 -0.51 4.01 4.00 2jz2A15 GLY 39 HA3 0.10 0.03 0.38 -0.51 4.01 4.02 2jz2A15 ASN 40 H 0.15 0.23 0.45 -0.55 8.53 8.82 2jz2A15 ASN 40 HA 0.07 0.21 0.88 -0.75 4.76 5.17 2jz2A15 ASN 40 HB2 0.08 -0.03 0.01 -0.04 2.88 2.90 2jz2A15 ASN 40 HB3 0.11 0.01 0.05 -0.04 2.79 2.92 2jz2A15 ASN 40 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 2jz2A15 ASN 40 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 2jz2A15 TRP 41 H 0.31 0.32 0.19 -0.55 7.97 8.24 2jz2A15 TRP 41 HA 0.04 0.15 0.76 -0.75 4.62 4.80 2jz2A15 TRP 41 HB2 0.04 -0.01 0.08 -0.04 3.23 3.30 2jz2A15 TRP 41 HB3 0.05 0.07 0.17 -0.04 3.23 3.49 2jz2A15 TRP 41 HD1 0.04 -0.00 0.05 -0.04 7.22 7.26 2jz2A15 TRP 41 HE1 0.05 -0.01 -0.03 -0.04 10.20 10.17 2jz2A15 TRP 41 HE3 0.10 -0.05 -0.18 -0.04 7.59 7.42 2jz2A15 TRP 41 HZ2 0.11 -0.01 -0.12 -0.04 7.44 7.38 2jz2A15 TRP 41 HZ3 0.18 -0.02 -0.21 -0.04 7.13 7.04 2jz2A15 TRP 41 HH2 0.06 -0.01 -0.12 -0.04 7.19 7.09 2jz2A15 ASP 42 H -0.73 0.26 0.23 -0.55 8.40 7.62 2jz2A15 ASP 42 HA -0.77 0.26 0.71 -0.75 4.63 4.07 2jz2A15 ASP 42 HB2 -0.26 0.04 0.10 -0.04 2.71 2.55 2jz2A15 ASP 42 HB3 -0.19 0.02 -0.23 -0.04 2.70 2.26 2jz2A15 LYS 43 H -0.50 0.60 0.29 -0.55 8.42 8.25 2jz2A15 LYS 43 HA -0.26 0.07 0.58 -0.75 4.32 3.96 2jz2A15 LYS 43 HB2 -0.33 0.12 -0.10 -0.04 1.87 1.52 2jz2A15 LYS 43 HB3 -0.24 -0.05 -0.01 -0.04 1.79 1.45 2jz2A15 LYS 43 HG2 0.01 -0.01 -0.39 -0.04 1.46 1.03 2jz2A15 LYS 43 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2jz2A15 LYS 43 HD2 0.12 -0.03 -0.09 -0.04 1.69 1.64 2jz2A15 LYS 43 HD3 0.12 -0.01 -0.09 -0.04 1.68 1.65 2jz2A15 LYS 43 HE2 0.24 0.02 -0.01 -0.04 2.99 3.19 2jz2A15 LYS 43 HE3 0.66 0.01 -0.05 -0.04 2.99 3.57 2jz2A15 LEU 44 H -0.11 0.19 0.12 -0.55 8.37 8.03 2jz2A15 LEU 44 HA -0.13 0.28 1.04 -0.75 4.35 4.79 2jz2A15 LEU 44 HB2 -0.11 0.01 0.00 -0.04 1.64 1.50 2jz2A15 LEU 44 HB3 -0.08 -0.00 0.17 -0.04 1.64 1.68 2jz2A15 LEU 44 HG -0.09 -0.05 -0.33 -0.04 1.64 1.13 2jz2A15 LEU 44 HD13 -0.11 0.04 -0.36 -0.04 0.93 0.45 2jz2A15 LEU 44 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 2jz2A15 VAL 45 H -0.11 0.81 0.29 -0.55 8.24 8.68 2jz2A15 VAL 45 HA -0.15 0.14 0.99 -0.75 4.13 4.36 2jz2A15 VAL 45 HB 0.11 0.00 0.07 -0.04 2.12 2.26 2jz2A15 VAL 45 HG13 -0.57 0.02 -0.11 -0.04 0.97 0.28 2jz2A15 VAL 45 HG23 0.02 0.00 -0.20 -0.04 0.95 0.74 2jz2A15 THR 46 H -0.22 0.18 0.14 -0.55 8.28 7.83 2jz2A15 THR 46 HA -0.12 0.06 0.89 -0.75 4.39 4.47 2jz2A15 THR 46 HB -0.13 0.00 0.07 -0.04 4.32 4.22 2jz2A15 THR 46 HG23 -0.05 -0.00 -0.24 -0.04 1.22 0.89 2jz2A15 PHE 47 H 0.05 0.80 0.47 -0.55 8.34 9.11 2jz2A15 PHE 47 HA 0.03 0.16 0.80 -0.75 4.62 4.85 2jz2A15 PHE 47 HB2 0.02 0.06 -0.02 -0.04 3.15 3.17 2jz2A15 PHE 47 HB3 0.04 -0.14 0.13 -0.04 3.06 3.05 2jz2A15 PHE 47 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 2jz2A15 PHE 47 HE2 0.25 -0.02 -0.07 -0.04 7.38 7.50 2jz2A15 PHE 47 HZ 0.19 -0.06 -0.08 -0.04 7.32 7.33 2jz2A15 ARG 48 H 0.24 0.09 0.17 -0.55 8.46 8.39 2jz2A15 ARG 48 HA 0.06 0.20 1.01 -0.75 4.34 4.86 2jz2A15 ARG 48 HB2 0.08 -0.07 0.13 -0.04 1.90 2.00 2jz2A15 ARG 48 HB3 0.04 0.01 0.29 -0.04 1.80 2.10 2jz2A15 ARG 48 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 2jz2A15 ARG 48 HG3 0.04 0.07 -0.02 -0.04 1.67 1.72 2jz2A15 ARG 48 HD2 0.05 0.08 -0.05 -0.04 3.22 3.25 2jz2A15 ARG 48 HD3 0.12 -0.18 -0.04 -0.04 3.22 3.08 2jz2A15 LEU 49 H 0.03 0.45 0.19 -0.55 8.37 8.48 2jz2A15 LEU 49 HA 0.02 0.16 0.35 -0.75 4.35 4.13 2jz2A15 LEU 49 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 2jz2A15 LEU 49 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 2jz2A15 LEU 49 HG 0.00 -0.03 -0.42 -0.04 1.64 1.14 2jz2A15 LEU 49 HD13 -0.03 0.02 0.02 -0.04 0.93 0.91 2jz2A15 LEU 49 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.65 2jz2A15 SER 50 H 0.03 0.05 -0.04 -0.55 8.46 7.95 2jz2A15 SER 50 HA 0.02 0.22 0.57 -0.75 4.49 4.54 2jz2A15 SER 50 HB2 0.02 0.04 0.01 -0.04 3.95 3.99 2jz2A15 SER 50 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 2jz2A15 GLU 51 H 0.05 0.05 -0.71 -0.55 8.60 7.43 2jz2A15 GLU 51 HA 0.02 0.09 0.48 -0.75 4.29 4.12 2jz2A15 GLU 51 HB2 0.12 0.11 0.13 -0.04 2.09 2.41 2jz2A15 GLU 51 HB3 -0.06 0.00 0.06 -0.04 1.99 1.95 2jz2A15 GLU 51 HG2 0.21 -0.09 0.10 -0.04 2.34 2.51 2jz2A15 GLU 51 HG3 0.09 -0.01 0.06 -0.04 2.34 2.45 2jz2A15 LEU 52 H 0.02 0.21 -0.49 -0.55 8.37 7.57 2jz2A15 LEU 52 HA -0.02 0.18 0.80 -0.75 4.35 4.55 2jz2A15 LEU 52 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 2jz2A15 LEU 52 HB3 0.00 -0.01 -0.23 -0.04 1.64 1.36 2jz2A15 LEU 52 HG 0.06 0.01 -0.30 -0.04 1.64 1.37 2jz2A15 LEU 52 HD13 0.07 -0.01 -0.27 -0.04 0.93 0.67 2jz2A15 LEU 52 HD23 -0.04 0.02 -0.30 -0.04 0.89 0.53 2jz2A15 GLU 53 H 0.00 0.67 0.25 -0.55 8.60 8.98 2jz2A15 GLU 53 HA 0.01 0.17 0.90 -0.75 4.29 4.62 2jz2A15 GLU 53 HB2 0.01 0.05 -0.01 -0.04 2.09 2.09 2jz2A15 GLU 53 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2jz2A15 GLU 53 HG2 0.00 0.25 0.17 -0.04 2.34 2.73 2jz2A15 GLU 53 HG3 0.00 -0.13 0.12 -0.04 2.34 2.30 2jz2A15 ALA 54 H 0.01 0.22 0.11 -0.55 8.40 8.19 2jz2A15 ALA 54 HA 0.01 0.03 0.64 -0.75 4.34 4.26 2jz2A15 ALA 54 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2jz2A15 VAL 55 H 0.01 0.24 0.33 -0.55 8.24 8.27 2jz2A15 VAL 55 HA 0.01 0.03 0.43 -0.75 4.13 3.84 2jz2A15 VAL 55 HB 0.01 0.10 -0.00 -0.04 2.12 2.19 2jz2A15 VAL 55 HG13 -0.00 -0.04 0.08 -0.04 0.97 0.97 2jz2A15 VAL 55 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 2jz2A15 LYS 56 H 0.00 0.03 0.15 -0.55 8.42 8.05 2jz2A15 LYS 56 HA 0.01 0.14 0.59 -0.75 4.32 4.31 2jz2A15 LYS 56 HB2 -0.01 0.08 0.10 -0.04 1.87 2.00 2jz2A15 LYS 56 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 2jz2A15 LYS 56 HG2 -0.01 -0.11 0.14 -0.04 1.46 1.44 2jz2A15 LYS 56 HG3 -0.01 0.11 -0.07 -0.04 1.46 1.45 2jz2A15 LYS 56 HD2 -0.02 0.03 0.00 -0.04 1.69 1.67 2jz2A15 LYS 56 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2jz2A15 LYS 56 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jz2A15 LYS 56 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2jz2A15 PRO 57 HA -0.01 0.01 0.44 -0.51 4.44 4.37 2jz2A15 PRO 57 HB2 -0.03 0.11 0.09 -0.04 2.28 2.42 2jz2A15 PRO 57 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.11 2jz2A15 PRO 57 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 2jz2A15 PRO 57 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 2jz2A15 PRO 57 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 2jz2A15 PRO 57 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 2jz2A15 ILE 58 H -0.02 0.05 0.16 -0.55 8.25 7.89 2jz2A15 ILE 58 HA -0.03 0.13 0.49 -0.75 4.18 4.01 2jz2A15 ILE 58 HB -0.03 -0.00 -0.03 -0.04 1.89 1.78 2jz2A15 ILE 58 HG12 -0.02 -0.04 0.14 -0.04 1.49 1.53 2jz2A15 ILE 58 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2jz2A15 ILE 58 HG23 -0.03 -0.01 0.05 -0.04 0.93 0.90 2jz2A15 ILE 58 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 2jz2A15 LEU 59 H -0.05 0.10 0.08 -0.55 8.37 7.96 2jz2A15 LEU 59 HA -0.12 0.17 0.31 -0.75 4.35 3.95 2jz2A15 LEU 59 HB2 -0.09 -0.04 0.20 -0.04 1.64 1.67 2jz2A15 LEU 59 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 2jz2A15 LEU 59 HG -0.05 -0.03 0.07 -0.04 1.64 1.59 2jz2A15 LEU 59 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.88 2jz2A15 LEU 59 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 2jz2A15 GLU 60 H -0.08 0.70 0.35 -0.55 8.60 9.02 2jz2A15 GLU 60 HA -0.09 0.12 0.88 -0.75 4.29 4.45 2jz2A15 GLU 60 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.00 2jz2A15 GLU 60 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 2jz2A15 GLU 60 HG2 -0.04 0.23 0.14 -0.04 2.34 2.63 2jz2A15 GLU 60 HG3 0.01 -0.09 0.07 -0.04 2.34 2.29 2jz2A15 HIS 61 H 0.04 0.14 0.03 -0.55 8.41 8.07 2jz2A15 HIS 61 HA 0.04 0.19 0.44 -0.75 4.63 4.55 2jz2A15 HIS 61 HB2 0.03 -0.05 0.17 -0.04 3.26 3.37 2jz2A15 HIS 61 HB3 0.01 0.05 0.12 -0.04 3.20 3.34 2jz2A15 HIS 61 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 2jz2A15 HIS 61 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2jz2A15 HIS 62 H 0.16 0.65 0.01 -0.55 8.41 8.69 2jz2A15 HIS 62 HA 0.08 0.10 0.75 -0.75 4.63 4.80 2jz2A15 HIS 62 HB2 0.05 -0.02 -0.05 -0.04 3.26 3.21 2jz2A15 HIS 62 HB3 0.17 0.05 -0.02 -0.04 3.20 3.36 2jz2A15 HIS 62 HD2 0.03 0.03 -0.02 -0.04 6.97 6.97 2jz2A15 HIS 62 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2jz2A15 HIS 63 H -0.51 0.05 0.06 -0.55 8.41 7.46 2jz2A15 HIS 63 HA -0.09 -0.11 0.41 -0.75 4.63 4.08 2jz2A15 HIS 63 HB2 0.03 0.39 0.34 -0.04 3.26 3.99 2jz2A15 HIS 63 HB3 0.03 -0.06 0.03 -0.04 3.20 3.16 2jz2A15 HIS 63 HD2 0.17 -0.03 -0.25 -0.04 6.97 6.82 2jz2A15 HIS 63 HE1 0.05 0.00 -0.00 -0.04 7.75 7.76 2jz2A15 HIS 64 H 0.02 0.03 0.11 -0.55 8.41 8.02 2jz2A15 HIS 64 HA -0.01 0.19 0.45 -0.75 4.63 4.51 2jz2A15 HIS 64 HB2 -0.10 -0.04 0.06 -0.04 3.26 3.14 2jz2A15 HIS 64 HB3 -0.17 -0.06 0.04 -0.04 3.20 2.97 2jz2A15 HIS 64 HD2 -0.05 -0.01 -0.00 -0.04 6.97 6.86 2jz2A15 HIS 64 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.63 2jz2A15 HIS 65 H 0.09 -0.11 -0.05 -0.55 8.41 7.80 2jz2A15 HIS 65 HA 0.06 -0.06 0.33 -0.75 4.63 4.20 2jz2A15 HIS 65 HB2 0.03 0.01 -0.15 -0.04 3.26 3.10 2jz2A15 HIS 65 HB3 -0.03 0.32 0.25 -0.04 3.20 3.70 2jz2A15 HIS 65 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 2jz2A15 HIS 65 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2jz2A15 HIS 66 H -0.31 0.14 0.02 -0.55 8.41 7.72 2jz2A15 HIS 66 HA -0.03 0.25 0.61 -0.75 4.63 4.71 2jz2A15 HIS 66 HB2 -0.17 -0.00 0.08 -0.04 3.26 3.13 2jz2A15 HIS 66 HB3 -0.08 0.04 0.06 -0.04 3.20 3.17 2jz2A15 HIS 66 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.83 2jz2A15 HIS 66 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64