============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 9.712 0.390 5.504 -99.200 -91.000 TYR 10 0.840 5.118 -11.251 -1.391 -99.200 -91.000 HIS 16 0.900 -13.330 -10.147 -2.207 -99.200 -91.000 PHE 19 1.000 -13.586 -9.545 3.949 -99.200 -91.000 PHE 23 1.000 -3.019 1.340 -1.311 -99.200 -91.000 PHE 39 1.000 -4.775 -4.071 -0.493 -99.200 -91.000 HIS 40 0.900 -2.873 0.220 6.749 -99.200 -91.000 TRP 55 1.040 -5.735 -10.860 -4.012 -99.200 -91.000 TRP6 55 1.020 -5.844 -9.575 -2.099 -99.200 -91.000 TYR 58 0.840 -11.635 -4.679 -7.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA15 ALA 1 HA -0.02 -0.04 0.18 -0.75 4.34 3.70 2jyoA15 ALA 1 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.33 2jyoA15 SER 2 H -0.04 0.11 0.04 -0.55 8.46 8.02 2jyoA15 SER 2 HA -0.10 0.08 0.81 -0.75 4.49 4.53 2jyoA15 SER 2 HB2 -0.09 -0.02 0.00 -0.04 3.95 3.80 2jyoA15 SER 2 HB3 -0.18 0.10 -0.10 -0.04 3.93 3.70 2jyoA15 ASN 3 H -0.11 0.14 0.22 -0.55 8.53 8.23 2jyoA15 ASN 3 HA 0.03 0.07 0.45 -0.75 4.76 4.55 2jyoA15 ASN 3 HB2 0.04 0.06 0.18 -0.04 2.88 3.12 2jyoA15 ASN 3 HB3 0.11 -0.06 0.20 -0.04 2.79 3.00 2jyoA15 ASN 3 HD21 0.08 -0.04 -0.00 -0.04 7.03 7.02 2jyoA15 ASN 3 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 2jyoA15 PHE 4 H -0.40 0.28 0.09 -0.55 8.34 7.76 2jyoA15 PHE 4 HA -0.02 0.21 0.70 -0.75 4.62 4.76 2jyoA15 PHE 4 HB2 -0.02 -0.12 0.05 -0.04 3.15 3.02 2jyoA15 PHE 4 HB3 -0.02 0.04 -0.12 -0.04 3.06 2.92 2jyoA15 PHE 4 HD2 -0.03 -0.09 -0.24 -0.04 7.28 6.88 2jyoA15 PHE 4 HE2 -0.03 -0.08 -0.12 -0.04 7.38 7.10 2jyoA15 PHE 4 HZ -0.03 -0.08 -0.13 -0.04 7.32 7.04 2jyoA15 ASP 5 H 0.21 0.23 0.03 -0.55 8.40 8.32 2jyoA15 ASP 5 HA -0.11 -0.07 0.34 -0.75 4.63 4.03 2jyoA15 ASP 5 HB2 -0.05 0.17 0.06 -0.04 2.71 2.85 2jyoA15 ASP 5 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2jyoA15 CYS 6 H 0.10 0.01 -0.01 -0.55 8.50 8.05 2jyoA15 CYS 6 HA 0.20 0.11 0.19 -0.75 4.58 4.33 2jyoA15 CYS 6 HB2 0.08 -0.06 0.00 -0.04 2.97 2.95 2jyoA15 CYS 6 HB3 0.40 0.06 -0.06 -0.04 2.97 3.34 2jyoA15 CYS 7 H 0.00 0.09 0.00 -0.55 8.50 8.05 2jyoA15 CYS 7 HA -0.03 0.03 0.20 -0.75 4.58 4.03 2jyoA15 CYS 7 HB2 -0.02 -0.04 0.02 -0.04 2.97 2.89 2jyoA15 CYS 7 HB3 -0.00 0.09 -0.22 -0.04 2.97 2.79 2jyoA15 LEU 8 H -0.05 0.18 0.13 -0.55 8.37 8.08 2jyoA15 LEU 8 HA -0.19 0.07 0.54 -0.75 4.35 4.02 2jyoA15 LEU 8 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.60 2jyoA15 LEU 8 HB3 -0.07 0.01 0.06 -0.04 1.64 1.60 2jyoA15 LEU 8 HG -0.03 0.12 0.08 -0.04 1.64 1.76 2jyoA15 LEU 8 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2jyoA15 LEU 8 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2jyoA15 GLY 9 H -0.05 0.04 -0.18 -0.55 8.43 7.69 2jyoA15 GLY 9 HA2 0.02 0.23 0.89 -0.51 4.01 4.64 2jyoA15 GLY 9 HA3 0.02 0.00 0.32 -0.51 4.01 3.85 2jyoA15 TYR 10 H 0.13 0.26 -0.11 -0.55 8.29 8.02 2jyoA15 TYR 10 HA 0.03 0.07 0.80 -0.75 4.56 4.71 2jyoA15 TYR 10 HB2 0.03 0.07 -0.19 -0.04 3.06 2.93 2jyoA15 TYR 10 HB3 0.00 -0.03 -0.11 -0.04 2.98 2.81 2jyoA15 TYR 10 HD2 0.01 -0.04 0.10 -0.04 7.15 7.19 2jyoA15 TYR 10 HE2 0.01 0.01 0.08 -0.04 6.85 6.90 2jyoA15 THR 11 H 0.19 0.73 0.33 -0.55 8.28 8.98 2jyoA15 THR 11 HA 0.11 0.12 0.29 -0.75 4.39 4.16 2jyoA15 THR 11 HB 0.12 0.03 0.05 -0.04 4.32 4.48 2jyoA15 THR 11 HG23 0.24 0.02 -0.08 -0.04 1.22 1.36 2jyoA15 ASP 12 H 0.08 0.20 0.07 -0.55 8.40 8.21 2jyoA15 ASP 12 HA 0.13 0.14 0.91 -0.75 4.63 5.05 2jyoA15 ASP 12 HB2 0.03 0.05 0.08 -0.04 2.71 2.82 2jyoA15 ASP 12 HB3 0.04 0.01 0.24 -0.04 2.70 2.95 2jyoA15 ARG 13 H 0.23 0.23 -0.12 -0.55 8.46 8.25 2jyoA15 ARG 13 HA -0.08 0.26 0.80 -0.75 4.34 4.56 2jyoA15 ARG 13 HB2 -0.08 -0.04 -0.10 -0.04 1.90 1.64 2jyoA15 ARG 13 HB3 -0.23 -0.06 0.03 -0.04 1.80 1.51 2jyoA15 ARG 13 HG2 -0.05 0.11 -0.07 -0.04 1.67 1.62 2jyoA15 ARG 13 HG3 0.03 -0.12 -0.36 -0.04 1.67 1.18 2jyoA15 ARG 13 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 2jyoA15 ARG 13 HD3 -0.08 0.03 -0.07 -0.04 3.22 3.06 2jyoA15 ILE 14 H -0.36 0.23 0.02 -0.55 8.25 7.59 2jyoA15 ILE 14 HA -1.82 0.09 0.60 -0.75 4.18 2.30 2jyoA15 ILE 14 HB -0.25 0.01 0.17 -0.04 1.89 1.78 2jyoA15 ILE 14 HG12 -0.23 0.03 -0.32 -0.04 1.49 0.93 2jyoA15 ILE 14 HG13 -0.09 0.03 -0.01 -0.04 1.21 1.10 2jyoA15 ILE 14 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 2jyoA15 ILE 14 HD13 -0.10 -0.01 0.10 -0.04 0.88 0.83 2jyoA15 LEU 15 H -2.80 0.10 -0.06 -0.55 8.37 5.06 2jyoA15 LEU 15 HA -0.24 0.22 0.88 -0.75 4.35 4.45 2jyoA15 LEU 15 HB2 0.05 -0.02 0.00 -0.04 1.64 1.63 2jyoA15 LEU 15 HB3 0.17 0.04 0.06 -0.04 1.64 1.87 2jyoA15 LEU 15 HG 0.12 0.04 -0.03 -0.04 1.64 1.73 2jyoA15 LEU 15 HD13 -0.12 0.03 -0.10 -0.04 0.93 0.71 2jyoA15 LEU 15 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.64 2jyoA15 HIS 16 H 0.05 0.15 0.16 -0.55 8.41 8.22 2jyoA15 HIS 16 HA 0.09 0.29 0.86 -0.75 4.63 5.13 2jyoA15 HIS 16 HB2 -0.35 -0.09 0.05 -0.04 3.26 2.83 2jyoA15 HIS 16 HB3 -0.06 0.08 0.18 -0.04 3.20 3.35 2jyoA15 HIS 16 HD2 -0.00 0.40 -0.60 -0.04 6.97 6.73 2jyoA15 HIS 16 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2jyoA15 PRO 17 HA -0.10 0.11 0.56 -0.51 4.44 4.50 2jyoA15 PRO 17 HB2 -0.07 0.12 0.00 -0.04 2.28 2.29 2jyoA15 PRO 17 HB3 -0.13 0.08 0.12 -0.04 2.02 2.05 2jyoA15 PRO 17 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2jyoA15 PRO 17 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 2jyoA15 PRO 17 HD2 0.12 0.10 0.26 -0.04 3.68 4.12 2jyoA15 PRO 17 HD3 -0.05 0.16 0.15 -0.04 3.65 3.88 2jyoA15 LYS 18 H -0.13 0.03 -0.38 -0.55 8.42 7.39 2jyoA15 LYS 18 HA -0.25 0.12 0.37 -0.75 4.32 3.81 2jyoA15 LYS 18 HB2 -1.10 -0.12 0.01 -0.04 1.87 0.61 2jyoA15 LYS 18 HB3 -1.19 0.07 -0.03 -0.04 1.79 0.59 2jyoA15 LYS 18 HG2 -0.13 0.02 0.04 -0.04 1.46 1.35 2jyoA15 LYS 18 HG3 0.08 -0.02 0.02 -0.04 1.46 1.50 2jyoA15 LYS 18 HD2 -0.16 0.04 0.02 -0.04 1.69 1.55 2jyoA15 LYS 18 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 2jyoA15 LYS 18 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2jyoA15 LYS 18 HE3 -0.36 -0.01 -0.02 -0.04 2.99 2.55 2jyoA15 PHE 19 H -0.26 0.30 -0.42 -0.55 8.34 7.40 2jyoA15 PHE 19 HA 0.01 0.26 0.88 -0.75 4.62 5.02 2jyoA15 PHE 19 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.11 2jyoA15 PHE 19 HB3 -0.00 -0.05 0.14 -0.04 3.06 3.11 2jyoA15 PHE 19 HD2 -0.06 0.01 -0.04 -0.04 7.28 7.14 2jyoA15 PHE 19 HE2 -0.18 0.06 -0.02 -0.04 7.38 7.20 2jyoA15 PHE 19 HZ -0.11 0.04 -0.02 -0.04 7.32 7.18 2jyoA15 ILE 20 H -0.01 0.16 -0.13 -0.55 8.25 7.72 2jyoA15 ILE 20 HA 0.12 0.05 0.66 -0.75 4.18 4.26 2jyoA15 ILE 20 HB -0.09 -0.08 0.18 -0.04 1.89 1.86 2jyoA15 ILE 20 HG12 -0.55 -0.04 -0.16 -0.04 1.49 0.69 2jyoA15 ILE 20 HG13 0.02 0.02 -0.09 -0.04 1.21 1.12 2jyoA15 ILE 20 HG23 0.00 0.02 -0.19 -0.04 0.93 0.73 2jyoA15 ILE 20 HD13 0.11 0.09 -0.21 -0.04 0.88 0.82 2jyoA15 VAL 21 H 0.13 0.56 0.38 -0.55 8.24 8.76 2jyoA15 VAL 21 HA 0.05 0.22 0.85 -0.75 4.13 4.50 2jyoA15 VAL 21 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 2jyoA15 VAL 21 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2jyoA15 VAL 21 HG23 0.09 -0.03 -0.30 -0.04 0.95 0.66 2jyoA15 GLY 22 H 0.19 0.17 0.27 -0.55 8.43 8.51 2jyoA15 GLY 22 HA2 0.11 0.16 0.58 -0.51 4.01 4.34 2jyoA15 GLY 22 HA3 0.04 0.04 0.33 -0.51 4.01 3.91 2jyoA15 PHE 23 H 0.21 0.32 0.18 -0.55 8.34 8.50 2jyoA15 PHE 23 HA 0.40 0.16 0.89 -0.75 4.62 5.33 2jyoA15 PHE 23 HB2 0.41 0.00 -0.10 -0.04 3.15 3.42 2jyoA15 PHE 23 HB3 0.16 0.03 -0.05 -0.04 3.06 3.16 2jyoA15 PHE 23 HD2 0.10 0.01 -0.11 -0.04 7.28 7.24 2jyoA15 PHE 23 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.22 2jyoA15 PHE 23 HZ -0.00 0.01 -0.08 -0.04 7.32 7.20 2jyoA15 THR 24 H -0.28 0.73 0.17 -0.55 8.28 8.36 2jyoA15 THR 24 HA -0.51 0.15 0.70 -0.75 4.39 3.97 2jyoA15 THR 24 HB 0.05 -0.06 0.13 -0.04 4.32 4.41 2jyoA15 THR 24 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.01 2jyoA15 ARG 25 H -0.78 0.21 0.06 -0.55 8.46 7.40 2jyoA15 ARG 25 HA -0.25 -0.06 0.85 -0.75 4.34 4.12 2jyoA15 ARG 25 HB2 -0.03 0.03 -0.04 -0.04 1.90 1.82 2jyoA15 ARG 25 HB3 0.03 -0.01 0.04 -0.04 1.80 1.83 2jyoA15 ARG 25 HG2 -0.02 0.04 0.07 -0.04 1.67 1.73 2jyoA15 ARG 25 HG3 -0.06 -0.01 0.07 -0.04 1.67 1.62 2jyoA15 ARG 25 HD2 0.07 0.04 -0.03 -0.04 3.22 3.25 2jyoA15 ARG 25 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.08 2jyoA15 GLN 26 H -0.09 0.71 0.49 -0.55 8.47 9.03 2jyoA15 GLN 26 HA 0.04 0.15 0.83 -0.75 4.36 4.62 2jyoA15 GLN 26 HB2 -0.04 0.07 0.14 -0.04 2.15 2.28 2jyoA15 GLN 26 HB3 0.05 -0.19 0.12 -0.04 2.02 1.97 2jyoA15 GLN 26 HG2 0.46 -0.09 -0.09 -0.04 2.40 2.64 2jyoA15 GLN 26 HG3 0.22 0.07 0.01 -0.04 2.39 2.64 2jyoA15 GLN 26 HE21 -0.22 0.01 -0.06 -0.04 6.97 6.66 2jyoA15 GLN 26 HE22 -0.12 0.05 -0.08 -0.04 7.69 7.50 2jyoA15 LEU 27 H 0.06 0.23 0.16 -0.55 8.37 8.28 2jyoA15 LEU 27 HA -0.01 0.23 1.01 -0.75 4.35 4.82 2jyoA15 LEU 27 HB2 -0.00 0.01 0.03 -0.04 1.64 1.63 2jyoA15 LEU 27 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 2jyoA15 LEU 27 HG -0.00 0.06 -0.33 -0.04 1.64 1.33 2jyoA15 LEU 27 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.63 2jyoA15 LEU 27 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 2jyoA15 ALA 28 H -0.03 0.28 0.13 -0.55 8.40 8.24 2jyoA15 ALA 28 HA -0.12 -0.13 0.28 -0.75 4.34 3.62 2jyoA15 ALA 28 HB3 -0.05 0.09 -0.15 -0.04 1.41 1.26 2jyoA15 ASN 29 H -0.04 -0.02 -0.33 -0.55 8.53 7.59 2jyoA15 ASN 29 HA -0.04 0.15 0.29 -0.75 4.76 4.40 2jyoA15 ASN 29 HB2 -0.02 -0.08 0.01 -0.04 2.88 2.75 2jyoA15 ASN 29 HB3 -0.02 0.07 -0.01 -0.04 2.79 2.80 2jyoA15 ASN 29 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2jyoA15 ASN 29 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2jyoA15 GLU 30 H -0.06 0.08 -0.44 -0.55 8.60 7.63 2jyoA15 GLU 30 HA -0.03 0.24 0.82 -0.75 4.29 4.56 2jyoA15 GLU 30 HB2 0.03 0.04 0.05 -0.04 2.09 2.16 2jyoA15 GLU 30 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 2jyoA15 GLU 30 HG2 0.00 -0.05 0.13 -0.04 2.34 2.38 2jyoA15 GLU 30 HG3 0.03 0.05 -0.07 -0.04 2.34 2.30 2jyoA15 GLY 31 H -0.21 0.04 -0.00 -0.55 8.43 7.71 2jyoA15 GLY 31 HA2 -0.27 0.13 0.45 -0.51 4.01 3.81 2jyoA15 GLY 31 HA3 -0.43 0.01 0.51 -0.51 4.01 3.59 2jyoA15 CYS 32 H -0.28 0.23 0.32 -0.55 8.50 8.22 2jyoA15 CYS 32 HA -0.39 0.24 0.52 -0.75 4.58 4.20 2jyoA15 CYS 32 HB2 -0.18 0.01 -0.24 -0.04 2.97 2.53 2jyoA15 CYS 32 HB3 -0.12 0.08 -0.66 -0.04 2.97 2.24 2jyoA15 ASP 33 H -0.09 -0.08 0.18 -0.55 8.40 7.86 2jyoA15 ASP 33 HA -0.07 0.29 0.96 -0.75 4.63 5.06 2jyoA15 ASP 33 HB2 -0.07 0.09 0.04 -0.04 2.71 2.73 2jyoA15 ASP 33 HB3 -0.06 -0.06 0.09 -0.04 2.70 2.64 2jyoA15 ILE 34 H -0.06 -0.12 0.09 -0.55 8.25 7.61 2jyoA15 ILE 34 HA -0.03 0.26 0.83 -0.75 4.18 4.49 2jyoA15 ILE 34 HB -0.07 -0.05 0.17 -0.04 1.89 1.90 2jyoA15 ILE 34 HG12 -0.06 -0.13 -0.09 -0.04 1.49 1.16 2jyoA15 ILE 34 HG13 -0.07 -0.07 -0.39 -0.04 1.21 0.64 2jyoA15 ILE 34 HG23 -0.07 0.02 -0.02 -0.04 0.93 0.82 2jyoA15 ILE 34 HD13 -0.19 0.07 -0.31 -0.04 0.88 0.41 2jyoA15 ASN 35 H -0.02 0.30 0.11 -0.55 8.53 8.36 2jyoA15 ASN 35 HA -0.00 0.09 0.47 -0.75 4.76 4.56 2jyoA15 ASN 35 HB2 0.00 0.09 0.08 -0.04 2.88 3.01 2jyoA15 ASN 35 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.70 2jyoA15 ASN 35 HD21 -0.00 0.01 -0.27 -0.04 7.03 6.72 2jyoA15 ASN 35 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 2jyoA15 ALA 36 H 0.00 0.58 0.25 -0.55 8.40 8.69 2jyoA15 ALA 36 HA 0.07 0.21 0.84 -0.75 4.34 4.71 2jyoA15 ALA 36 HB3 0.01 0.01 -0.10 -0.04 1.41 1.28 2jyoA15 ILE 37 H -0.07 0.74 0.22 -0.55 8.25 8.59 2jyoA15 ILE 37 HA -0.19 0.03 0.84 -0.75 4.18 4.10 2jyoA15 ILE 37 HB -0.44 -0.05 0.10 -0.04 1.89 1.46 2jyoA15 ILE 37 HG12 -0.11 0.02 -0.17 -0.04 1.49 1.20 2jyoA15 ILE 37 HG13 -0.15 0.01 -0.17 -0.04 1.21 0.86 2jyoA15 ILE 37 HG23 -0.62 -0.01 -0.21 -0.04 0.93 0.05 2jyoA15 ILE 37 HD13 0.00 0.01 -0.16 -0.04 0.88 0.69 2jyoA15 ILE 38 H -0.26 0.47 0.24 -0.55 8.25 8.15 2jyoA15 ILE 38 HA -0.18 0.23 0.67 -0.75 4.18 4.15 2jyoA15 ILE 38 HB -0.23 0.12 0.29 -0.04 1.89 2.04 2jyoA15 ILE 38 HG12 -0.14 0.04 0.08 -0.04 1.49 1.42 2jyoA15 ILE 38 HG13 -0.15 -0.01 -0.01 -0.04 1.21 1.00 2jyoA15 ILE 38 HG23 -0.44 -0.01 -0.22 -0.04 0.93 0.21 2jyoA15 ILE 38 HD13 -0.10 -0.03 -0.18 -0.04 0.88 0.53 2jyoA15 PHE 39 H -0.05 0.65 0.35 -0.55 8.34 8.74 2jyoA15 PHE 39 HA 0.20 0.18 0.99 -0.75 4.62 5.24 2jyoA15 PHE 39 HB2 0.17 -0.05 0.18 -0.04 3.15 3.41 2jyoA15 PHE 39 HB3 0.20 0.02 -0.04 -0.04 3.06 3.20 2jyoA15 PHE 39 HD2 0.32 0.03 -0.01 -0.04 7.28 7.57 2jyoA15 PHE 39 HE2 -0.26 -0.02 -0.12 -0.04 7.38 6.94 2jyoA15 PHE 39 HZ -0.15 0.03 -0.03 -0.04 7.32 7.13 2jyoA15 HIS 40 H 0.48 0.76 0.09 -0.55 8.41 9.19 2jyoA15 HIS 40 HA 0.11 0.10 0.71 -0.75 4.63 4.81 2jyoA15 HIS 40 HB2 0.10 -0.08 0.06 -0.04 3.26 3.31 2jyoA15 HIS 40 HB3 0.06 0.07 -0.09 -0.04 3.20 3.20 2jyoA15 HIS 40 HD2 0.11 0.00 -0.62 -0.04 6.97 6.41 2jyoA15 HIS 40 HE1 -0.04 0.02 -0.11 -0.04 7.75 7.57 2jyoA15 THR 41 H 0.14 0.59 0.29 -0.55 8.28 8.76 2jyoA15 THR 41 HA 0.16 0.24 0.70 -0.75 4.39 4.74 2jyoA15 THR 41 HB 0.11 -0.05 0.23 -0.04 4.32 4.57 2jyoA15 THR 41 HG23 0.16 0.02 -0.01 -0.04 1.22 1.34 2jyoA15 LYS 42 H 0.13 0.75 0.33 -0.55 8.42 9.08 2jyoA15 LYS 42 HA 0.07 0.15 0.62 -0.75 4.32 4.40 2jyoA15 LYS 42 HB2 0.09 0.07 0.04 -0.04 1.87 2.02 2jyoA15 LYS 42 HB3 0.10 -0.00 0.07 -0.04 1.79 1.92 2jyoA15 LYS 42 HG2 0.05 -0.01 0.11 -0.04 1.46 1.56 2jyoA15 LYS 42 HG3 0.05 0.01 0.11 -0.04 1.46 1.59 2jyoA15 LYS 42 HD2 0.04 -0.01 0.02 -0.04 1.69 1.71 2jyoA15 LYS 42 HD3 0.05 0.04 -0.01 -0.04 1.68 1.73 2jyoA15 LYS 42 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 2jyoA15 LYS 42 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 2jyoA15 LYS 43 H 0.07 -0.02 -0.46 -0.55 8.42 7.46 2jyoA15 LYS 43 HA 0.02 0.21 0.64 -0.75 4.32 4.44 2jyoA15 LYS 43 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2jyoA15 LYS 43 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2jyoA15 LYS 43 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 2jyoA15 LYS 43 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 2jyoA15 LYS 43 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.62 2jyoA15 LYS 43 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 2jyoA15 LYS 43 HE2 -0.10 -0.02 -0.00 -0.04 2.99 2.83 2jyoA15 LYS 43 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.93 2jyoA15 LYS 44 H 0.06 0.20 -0.76 -0.55 8.42 7.37 2jyoA15 LYS 44 HA 0.07 0.10 0.18 -0.75 4.32 3.92 2jyoA15 LYS 44 HB2 0.04 -0.03 0.15 -0.04 1.87 1.98 2jyoA15 LYS 44 HB3 0.04 0.02 -0.03 -0.04 1.79 1.78 2jyoA15 LYS 44 HG2 0.02 -0.02 -0.53 -0.04 1.46 0.89 2jyoA15 LYS 44 HG3 0.02 0.08 0.02 -0.04 1.46 1.54 2jyoA15 LYS 44 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2jyoA15 LYS 44 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2jyoA15 LYS 44 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2jyoA15 LYS 44 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2jyoA15 LEU 45 H 0.06 -0.02 -0.47 -0.55 8.37 7.39 2jyoA15 LEU 45 HA 0.03 0.21 0.88 -0.75 4.35 4.71 2jyoA15 LEU 45 HB2 0.03 -0.12 -0.02 -0.04 1.64 1.49 2jyoA15 LEU 45 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 2jyoA15 LEU 45 HG 0.01 0.37 -0.26 -0.04 1.64 1.73 2jyoA15 LEU 45 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 2jyoA15 LEU 45 HD23 0.01 0.04 -0.02 -0.04 0.89 0.87 2jyoA15 SER 46 H 0.00 0.21 0.05 -0.55 8.46 8.18 2jyoA15 SER 46 HA -0.07 0.17 0.73 -0.75 4.49 4.56 2jyoA15 SER 46 HB2 -0.19 -0.01 -0.10 -0.04 3.95 3.61 2jyoA15 SER 46 HB3 -0.18 0.03 -0.06 -0.04 3.93 3.68 2jyoA15 VAL 47 H 0.07 0.86 0.40 -0.55 8.24 9.02 2jyoA15 VAL 47 HA 0.08 0.05 0.51 -0.75 4.13 4.02 2jyoA15 VAL 47 HB 0.30 0.03 0.23 -0.04 2.12 2.64 2jyoA15 VAL 47 HG13 0.31 -0.03 -0.21 -0.04 0.97 1.00 2jyoA15 VAL 47 HG23 0.14 0.03 -0.02 -0.04 0.95 1.05 2jyoA15 CYS 48 H 0.08 0.19 0.18 -0.55 8.50 8.40 2jyoA15 CYS 48 HA -0.00 0.15 0.67 -0.75 4.58 4.65 2jyoA15 CYS 48 HB2 0.11 -0.03 0.33 -0.04 2.97 3.34 2jyoA15 CYS 48 HB3 0.08 0.01 0.04 -0.04 2.97 3.06 2jyoA15 ALA 49 H -0.07 0.90 0.37 -0.55 8.40 9.05 2jyoA15 ALA 49 HA 0.15 0.03 0.60 -0.75 4.34 4.36 2jyoA15 ALA 49 HB3 -0.26 0.00 0.12 -0.04 1.41 1.23 2jyoA15 ASN 50 H -0.05 0.19 0.27 -0.55 8.53 8.40 2jyoA15 ASN 50 HA -0.10 0.22 0.61 -0.75 4.76 4.74 2jyoA15 ASN 50 HB2 -0.20 -0.06 0.21 -0.04 2.88 2.78 2jyoA15 ASN 50 HB3 -0.46 -0.06 0.11 -0.04 2.79 2.34 2jyoA15 ASN 50 HD21 -0.51 0.12 -0.20 -0.04 7.03 6.40 2jyoA15 ASN 50 HD22 -0.56 -0.05 -0.03 -0.04 7.74 7.06 2jyoA15 PRO 51 HA -0.09 0.11 0.57 -0.51 4.44 4.53 2jyoA15 PRO 51 HB2 0.01 0.05 0.02 -0.04 2.28 2.33 2jyoA15 PRO 51 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2jyoA15 PRO 51 HG2 0.08 0.15 0.03 -0.04 2.03 2.25 2jyoA15 PRO 51 HG3 0.02 -0.05 -0.08 -0.04 2.03 1.87 2jyoA15 PRO 51 HD2 0.18 0.12 0.25 -0.04 3.68 4.19 2jyoA15 PRO 51 HD3 0.18 0.20 0.41 -0.04 3.65 4.40 2jyoA15 LYS 52 H -0.14 -0.09 -0.70 -0.55 8.42 6.93 2jyoA15 LYS 52 HA -0.03 0.18 0.51 -0.75 4.32 4.22 2jyoA15 LYS 52 HB2 -0.05 0.06 0.07 -0.04 1.87 1.91 2jyoA15 LYS 52 HB3 -0.20 -0.05 0.07 -0.04 1.79 1.57 2jyoA15 LYS 52 HG2 -0.11 -0.05 -0.16 -0.04 1.46 1.11 2jyoA15 LYS 52 HG3 -0.04 0.00 -0.20 -0.04 1.46 1.19 2jyoA15 LYS 52 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 2jyoA15 LYS 52 HD3 -0.20 0.01 -0.00 -0.04 1.68 1.45 2jyoA15 LYS 52 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2jyoA15 LYS 52 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2jyoA15 GLN 53 H -0.14 0.25 -0.23 -0.55 8.47 7.81 2jyoA15 GLN 53 HA 0.01 0.25 0.80 -0.75 4.36 4.67 2jyoA15 GLN 53 HB2 0.14 -0.13 0.11 -0.04 2.15 2.23 2jyoA15 GLN 53 HB3 0.10 0.11 0.01 -0.04 2.02 2.20 2jyoA15 GLN 53 HG2 -0.17 -0.07 0.17 -0.04 2.40 2.28 2jyoA15 GLN 53 HG3 -0.57 -0.10 0.14 -0.04 2.39 1.82 2jyoA15 GLN 53 HE21 0.30 0.06 0.31 -0.04 6.97 7.59 2jyoA15 GLN 53 HE22 0.19 0.01 0.07 -0.04 7.69 7.92 2jyoA15 THR 54 H 0.08 0.22 0.21 -0.55 8.28 8.25 2jyoA15 THR 54 HA -0.02 0.17 0.47 -0.75 4.39 4.26 2jyoA15 THR 54 HB 0.07 0.03 0.04 -0.04 4.32 4.41 2jyoA15 THR 54 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 2jyoA15 TRP 55 H 0.28 0.12 0.05 -0.55 7.97 7.87 2jyoA15 TRP 55 HA 0.15 0.15 0.67 -0.75 4.62 4.83 2jyoA15 TRP 55 HB2 0.17 0.15 0.13 -0.04 3.23 3.64 2jyoA15 TRP 55 HB3 0.10 0.04 0.17 -0.04 3.23 3.50 2jyoA15 TRP 55 HD1 0.07 -0.04 0.14 -0.04 7.22 7.34 2jyoA15 TRP 55 HE1 0.05 0.07 0.16 -0.04 10.20 10.44 2jyoA15 TRP 55 HE3 0.15 0.14 -0.17 -0.04 7.59 7.67 2jyoA15 TRP 55 HZ2 0.12 0.05 -0.01 -0.04 7.44 7.56 2jyoA15 TRP 55 HZ3 0.04 0.01 -0.22 -0.04 7.13 6.91 2jyoA15 TRP 55 HH2 0.30 0.04 -0.07 -0.04 7.19 7.42 2jyoA15 VAL 56 H -0.99 0.08 -0.34 -0.55 8.24 6.44 2jyoA15 VAL 56 HA -0.39 0.06 0.49 -0.75 4.13 3.54 2jyoA15 VAL 56 HB -0.50 0.32 0.14 -0.04 2.12 2.05 2jyoA15 VAL 56 HG13 -0.21 0.01 -0.24 -0.04 0.97 0.49 2jyoA15 VAL 56 HG23 -1.31 -0.00 0.03 -0.04 0.95 -0.37 2jyoA15 LYS 57 H -0.14 0.18 -0.11 -0.55 8.42 7.80 2jyoA15 LYS 57 HA -0.04 0.04 0.29 -0.75 4.32 3.86 2jyoA15 LYS 57 HB2 0.02 0.08 0.18 -0.04 1.87 2.11 2jyoA15 LYS 57 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 2jyoA15 LYS 57 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.30 2jyoA15 LYS 57 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 2jyoA15 LYS 57 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2jyoA15 LYS 57 HD3 -0.09 -0.09 -0.06 -0.04 1.68 1.40 2jyoA15 LYS 57 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2jyoA15 LYS 57 HE3 -0.05 0.07 -0.21 -0.04 2.99 2.76 2jyoA15 TYR 58 H 0.14 0.50 -0.37 -0.55 8.29 8.00 2jyoA15 TYR 58 HA -0.02 0.08 0.46 -0.75 4.56 4.33 2jyoA15 TYR 58 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 2jyoA15 TYR 58 HB3 0.06 0.07 0.21 -0.04 2.98 3.28 2jyoA15 TYR 58 HD2 0.01 0.02 0.05 -0.04 7.15 7.19 2jyoA15 TYR 58 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.72 2jyoA15 ILE 59 H -0.05 0.49 -0.08 -0.55 8.25 8.06 2jyoA15 ILE 59 HA -0.65 0.04 0.34 -0.75 4.18 3.16 2jyoA15 ILE 59 HB -0.18 0.03 0.12 -0.04 1.89 1.81 2jyoA15 ILE 59 HG12 -0.18 -0.08 0.03 -0.04 1.49 1.22 2jyoA15 ILE 59 HG13 0.12 0.34 0.18 -0.04 1.21 1.81 2jyoA15 ILE 59 HG23 -0.57 -0.01 -0.14 -0.04 0.93 0.16 2jyoA15 ILE 59 HD13 0.14 0.02 -0.23 -0.04 0.88 0.77 2jyoA15 VAL 60 H -0.04 0.79 -0.12 -0.55 8.24 8.33 2jyoA15 VAL 60 HA -0.44 0.01 0.33 -0.75 4.13 3.28 2jyoA15 VAL 60 HB 0.02 -0.05 -0.03 -0.04 2.12 2.02 2jyoA15 VAL 60 HG13 -0.03 0.08 -0.13 -0.04 0.97 0.84 2jyoA15 VAL 60 HG23 -0.11 -0.01 -0.10 -0.04 0.95 0.70 2jyoA15 ARG 61 H -0.12 0.31 -0.59 -0.55 8.46 7.51 2jyoA15 ARG 61 HA -0.06 0.01 0.45 -0.75 4.34 3.99 2jyoA15 ARG 61 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 2jyoA15 ARG 61 HB3 -0.03 0.19 0.20 -0.04 1.80 2.13 2jyoA15 ARG 61 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2jyoA15 ARG 61 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 2jyoA15 ARG 61 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.17 2jyoA15 ARG 61 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2jyoA15 LEU 62 H -0.24 0.37 -0.31 -0.55 8.37 7.64 2jyoA15 LEU 62 HA -0.10 0.13 0.76 -0.75 4.35 4.39 2jyoA15 LEU 62 HB2 -0.31 0.10 0.16 -0.04 1.64 1.55 2jyoA15 LEU 62 HB3 -0.16 -0.02 -0.01 -0.04 1.64 1.41 2jyoA15 LEU 62 HG -0.07 -0.00 0.03 -0.04 1.64 1.56 2jyoA15 LEU 62 HD13 -0.17 0.01 -0.10 -0.04 0.93 0.63 2jyoA15 LEU 62 HD23 -0.13 -0.02 -0.00 -0.04 0.89 0.70 2jyoA15 LEU 63 H -0.28 0.47 -0.02 -0.55 8.37 7.99 2jyoA15 LEU 63 HA -0.16 0.09 0.33 -0.75 4.35 3.85 2jyoA15 LEU 63 HB2 -0.82 -0.04 0.01 -0.04 1.64 0.75 2jyoA15 LEU 63 HB3 -0.71 -0.04 0.06 -0.04 1.64 0.90 2jyoA15 LEU 63 HG -0.25 0.13 -0.03 -0.04 1.64 1.44 2jyoA15 LEU 63 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.64 2jyoA15 LEU 63 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 2jyoA15 SER 64 H -0.16 0.15 -0.74 -0.55 8.46 7.17 2jyoA15 SER 64 HA 0.01 0.12 0.85 -0.75 4.49 4.72 2jyoA15 SER 64 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.83 2jyoA15 SER 64 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.86 2jyoA15 LYS 65 H -0.05 0.21 -0.25 -0.55 8.42 7.78 2jyoA15 LYS 65 HA -0.00 0.20 0.78 -0.75 4.32 4.54 2jyoA15 LYS 65 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.90 2jyoA15 LYS 65 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.74 2jyoA15 LYS 65 HG2 -0.04 0.19 0.16 -0.04 1.46 1.74 2jyoA15 LYS 65 HG3 -0.02 -0.05 0.17 -0.04 1.46 1.51 2jyoA15 LYS 65 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2jyoA15 LYS 65 HD3 -0.01 0.01 0.07 -0.04 1.68 1.70 2jyoA15 LYS 65 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.93 2jyoA15 LYS 65 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 2jyoA15 LYS 66 H -0.00 0.24 -0.62 -0.55 8.42 7.49 2jyoA15 LYS 66 HA -0.01 0.05 0.44 -0.75 4.32 4.03 2jyoA15 LYS 66 HB2 0.02 -0.02 0.07 -0.04 1.87 1.91 2jyoA15 LYS 66 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 2jyoA15 LYS 66 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 2jyoA15 LYS 66 HG3 0.01 0.03 -0.28 -0.04 1.46 1.19 2jyoA15 LYS 66 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2jyoA15 LYS 66 HD3 0.12 0.04 0.03 -0.04 1.68 1.82 2jyoA15 LYS 66 HE2 0.08 0.09 0.01 -0.04 2.99 3.13 2jyoA15 LYS 66 HE3 0.05 -0.05 0.01 -0.04 2.99 2.95 2jyoA15 VAL 67 H -0.01 0.18 0.28 -0.55 8.24 8.15 2jyoA15 VAL 67 HA 0.00 0.15 0.85 -0.75 4.13 4.38 2jyoA15 VAL 67 HB -0.00 -0.25 0.09 -0.04 2.12 1.91 2jyoA15 VAL 67 HG13 -0.00 0.11 -0.01 -0.04 0.97 1.02 2jyoA15 VAL 67 HG23 -0.01 0.03 0.10 -0.04 0.95 1.03 2jyoA15 LYS 68 H 0.00 0.16 0.15 -0.55 8.42 8.18 2jyoA15 LYS 68 HA 0.00 0.25 0.73 -0.75 4.32 4.55 2jyoA15 LYS 68 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 2jyoA15 LYS 68 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 2jyoA15 LYS 68 HG2 0.01 0.05 -0.13 -0.04 1.46 1.34 2jyoA15 LYS 68 HG3 0.01 0.00 -0.14 -0.04 1.46 1.29 2jyoA15 LYS 68 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2jyoA15 LYS 68 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2jyoA15 LYS 68 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jyoA15 LYS 68 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2jyoA15 ASN 69 H -0.00 -0.07 -0.15 -0.55 8.53 7.76 2jyoA15 ASN 69 HA 0.00 0.22 0.73 -0.75 4.76 4.95 2jyoA15 ASN 69 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 2jyoA15 ASN 69 HB3 -0.00 -0.12 0.14 -0.04 2.79 2.76 2jyoA15 ASN 69 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.96 2jyoA15 ASN 69 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2jyoA15 MET 70 H -0.00 -0.01 -0.03 -0.55 8.47 7.88 2jyoA15 MET 70 HA -0.00 0.30 0.73 -0.75 4.52 4.80 2jyoA15 MET 70 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 2jyoA15 MET 70 HB3 -0.00 0.04 0.05 -0.04 2.03 2.08 2jyoA15 MET 70 HG2 -0.00 -0.07 -0.18 -0.04 2.63 2.33 2jyoA15 MET 70 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.50 2jyoA15 MET 70 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01