============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 58.940 -13.931 46.430 -99.200 -91.000 PHE 7 1.000 64.733 -11.623 50.233 -99.200 -91.000 HIS 12 0.900 77.006 -12.104 46.815 -99.200 -91.000 HIS 29 0.900 60.714 9.818 48.781 -99.200 -91.000 TRP 43 1.040 43.154 -1.731 39.240 -99.200 -91.000 TRP6 43 1.020 42.421 0.032 40.634 -99.200 -91.000 TYR 47 0.840 41.742 -0.190 30.768 -99.200 -91.000 TYR 62 0.840 64.361 -5.853 41.118 -99.200 -91.000 HIS 63 0.900 61.099 -2.013 41.238 -99.200 -91.000 TYR 77 0.840 57.815 -17.067 52.207 -99.200 -91.000 HIS 79 0.900 53.374 -10.722 60.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yxbG1 LYS 4 HA 0.04 0.00 0.14 -0.75 4.32 3.75 1yxbG1 LYS 4 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1yxbG1 LYS 4 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 1yxbG1 LYS 4 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1yxbG1 LYS 4 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1yxbG1 LYS 4 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1yxbG1 LYS 4 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1yxbG1 LYS 4 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1yxbG1 LYS 4 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1yxbG1 THR 5 H 0.06 0.18 0.11 -0.55 8.28 8.08 1yxbG1 THR 5 HA 0.10 0.18 0.63 -0.75 4.39 4.55 1yxbG1 THR 5 HB 0.08 -0.10 0.11 -0.04 4.32 4.37 1yxbG1 THR 5 HG23 0.13 -0.11 0.07 -0.04 1.22 1.27 1yxbG1 PHE 6 H 0.26 0.21 0.18 -0.55 8.34 8.44 1yxbG1 PHE 6 HA 0.08 0.14 0.39 -0.75 4.62 4.48 1yxbG1 PHE 6 HB2 0.07 0.06 0.17 -0.04 3.15 3.41 1yxbG1 PHE 6 HB3 0.13 -0.05 0.13 -0.04 3.06 3.22 1yxbG1 PHE 6 HD2 0.08 -0.02 -0.04 -0.04 7.28 7.26 1yxbG1 PHE 6 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 1yxbG1 PHE 6 HZ -0.05 0.06 -0.03 -0.04 7.32 7.26 1yxbG1 GLU 7 H 0.26 0.08 -0.13 -0.55 8.60 8.27 1yxbG1 GLU 7 HA 0.16 0.09 0.35 -0.75 4.29 4.14 1yxbG1 GLU 7 HB2 0.15 -0.00 0.03 -0.04 2.09 2.22 1yxbG1 GLU 7 HB3 0.16 0.05 0.02 -0.04 1.99 2.17 1yxbG1 GLU 7 HG2 0.38 0.01 0.02 -0.04 2.34 2.70 1yxbG1 GLU 7 HG3 0.30 -0.04 0.06 -0.04 2.34 2.62 1yxbG1 GLU 8 H 0.09 0.13 -0.37 -0.55 8.60 7.91 1yxbG1 GLU 8 HA 0.05 0.09 0.53 -0.75 4.29 4.20 1yxbG1 GLU 8 HB2 0.05 0.14 0.14 -0.04 2.09 2.37 1yxbG1 GLU 8 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1yxbG1 GLU 8 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1yxbG1 GLU 8 HG3 0.06 -0.14 0.02 -0.04 2.34 2.24 1yxbG1 LEU 9 H 0.04 0.51 -0.05 -0.55 8.37 8.32 1yxbG1 LEU 9 HA 0.01 0.05 0.44 -0.75 4.35 4.09 1yxbG1 LEU 9 HB2 -0.03 0.09 0.08 -0.04 1.64 1.73 1yxbG1 LEU 9 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1yxbG1 LEU 9 HG 0.04 0.08 -0.04 -0.04 1.64 1.68 1yxbG1 LEU 9 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 1yxbG1 LEU 9 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1yxbG1 PHE 10 H 0.05 0.34 -0.30 -0.55 8.34 7.88 1yxbG1 PHE 10 HA -0.15 0.10 0.44 -0.75 4.62 4.25 1yxbG1 PHE 10 HB2 -0.36 0.07 0.09 -0.04 3.15 2.90 1yxbG1 PHE 10 HB3 -0.13 0.03 0.10 -0.04 3.06 3.02 1yxbG1 PHE 10 HD2 -0.13 -0.03 0.01 -0.04 7.28 7.08 1yxbG1 PHE 10 HE2 -0.07 0.14 0.11 -0.04 7.38 7.51 1yxbG1 PHE 10 HZ -0.06 0.28 0.14 -0.04 7.32 7.64 1yxbG1 THR 11 H 0.02 0.36 -0.17 -0.55 8.28 7.94 1yxbG1 THR 11 HA -0.23 0.04 0.51 -0.75 4.39 3.95 1yxbG1 THR 11 HB -0.01 0.12 0.14 -0.04 4.32 4.52 1yxbG1 THR 11 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 1yxbG1 GLU 12 H -0.05 0.32 -0.38 -0.55 8.60 7.94 1yxbG1 GLU 12 HA -0.01 0.02 0.42 -0.75 4.29 3.96 1yxbG1 GLU 12 HB2 -0.01 0.24 0.15 -0.04 2.09 2.42 1yxbG1 GLU 12 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1yxbG1 GLU 12 HG2 -0.01 0.30 0.11 -0.04 2.34 2.70 1yxbG1 GLU 12 HG3 0.00 -0.05 0.00 -0.04 2.34 2.25 1yxbG1 LEU 13 H -0.11 0.38 -0.21 -0.55 8.37 7.87 1yxbG1 LEU 13 HA -0.04 0.01 0.44 -0.75 4.35 4.01 1yxbG1 LEU 13 HB2 -0.21 0.16 0.11 -0.04 1.64 1.66 1yxbG1 LEU 13 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 1yxbG1 LEU 13 HG 0.02 0.18 0.07 -0.04 1.64 1.86 1yxbG1 LEU 13 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 1yxbG1 LEU 13 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 1yxbG1 GLN 14 H -0.32 0.36 -0.20 -0.55 8.47 7.77 1yxbG1 GLN 14 HA -0.20 0.08 0.41 -0.75 4.36 3.90 1yxbG1 GLN 14 HB2 -0.21 0.09 0.14 -0.04 2.15 2.13 1yxbG1 GLN 14 HB3 -0.15 -0.03 0.03 -0.04 2.02 1.82 1yxbG1 GLN 14 HG2 -0.48 0.04 0.05 -0.04 2.40 1.97 1yxbG1 GLN 14 HG3 -1.00 0.23 0.08 -0.04 2.39 1.67 1yxbG1 GLN 14 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.83 1yxbG1 GLN 14 HE22 -0.09 0.07 -0.00 -0.04 7.69 7.63 1yxbG1 HIS 15 H 0.01 0.34 -0.33 -0.55 8.41 7.88 1yxbG1 HIS 15 HA -0.06 0.07 0.52 -0.75 4.63 4.40 1yxbG1 HIS 15 HB2 -0.06 0.01 0.11 -0.04 3.26 3.28 1yxbG1 HIS 15 HB3 -0.05 0.15 0.15 -0.04 3.20 3.40 1yxbG1 HIS 15 HD2 -0.03 -0.00 0.05 -0.04 6.97 6.94 1yxbG1 HIS 15 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 1yxbG1 LYS 16 H -0.03 0.40 -0.07 -0.55 8.42 8.16 1yxbG1 LYS 16 HA -0.17 0.03 0.45 -0.75 4.32 3.88 1yxbG1 LYS 16 HB2 -0.03 0.09 0.10 -0.04 1.87 1.99 1yxbG1 LYS 16 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 1yxbG1 LYS 16 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1yxbG1 LYS 16 HG3 0.02 0.22 0.10 -0.04 1.46 1.76 1yxbG1 LYS 16 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1yxbG1 LYS 16 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1yxbG1 LYS 16 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1yxbG1 LYS 16 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1yxbG1 ALA 17 H -0.09 0.25 -0.76 -0.55 8.40 7.24 1yxbG1 ALA 17 HA -0.06 0.07 0.65 -0.75 4.34 4.25 1yxbG1 ALA 17 HB3 -0.06 0.04 0.05 -0.04 1.41 1.39 1yxbG1 ALA 18 H -0.14 0.45 -0.31 -0.55 8.40 7.85 1yxbG1 ALA 18 HA -0.05 0.05 0.47 -0.75 4.34 4.05 1yxbG1 ALA 18 HB3 -0.10 0.01 0.13 -0.04 1.41 1.40 1yxbG1 ASN 19 H -0.09 0.19 -0.57 -0.55 8.53 7.51 1yxbG1 ASN 19 HA -0.04 0.19 0.67 -0.75 4.76 4.82 1yxbG1 ASN 19 HB2 -0.08 0.04 0.07 -0.04 2.88 2.88 1yxbG1 ASN 19 HB3 -0.04 0.03 0.06 -0.04 2.79 2.79 1yxbG1 ASN 19 HD21 -0.06 -0.03 -0.16 -0.04 7.03 6.74 1yxbG1 ASN 19 HD22 -0.12 -0.10 -0.47 -0.04 7.74 7.01 1yxbG1 THR 24 HA -0.02 0.07 -0.87 -0.75 4.39 2.82 1yxbG1 THR 24 HB -0.01 -0.15 0.28 -0.04 4.32 4.40 1yxbG1 THR 24 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 1yxbG1 SER 25 H -0.01 0.13 0.12 -0.55 8.46 8.15 1yxbG1 SER 25 HA 0.00 0.05 0.21 -0.75 4.49 3.99 1yxbG1 SER 25 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1yxbG1 SER 25 HB3 0.00 -0.01 0.22 -0.04 3.93 4.10 1yxbG1 ARG 26 H -0.01 0.63 -0.22 -0.55 8.46 8.31 1yxbG1 ARG 26 HA -0.00 0.15 0.96 -0.75 4.34 4.69 1yxbG1 ARG 26 HB2 -0.01 0.03 0.16 -0.04 1.90 2.03 1yxbG1 ARG 26 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1yxbG1 ARG 26 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.54 1yxbG1 ARG 26 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1yxbG1 ARG 26 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1yxbG1 ARG 26 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1yxbG1 THR 27 H -0.00 0.14 0.14 -0.55 8.28 8.00 1yxbG1 THR 27 HA -0.00 0.07 0.53 -0.75 4.39 4.24 1yxbG1 THR 27 HB 0.00 0.06 0.05 -0.04 4.32 4.39 1yxbG1 THR 27 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1yxbG1 ALA 28 H 0.03 0.08 0.11 -0.55 8.40 8.07 1yxbG1 ALA 28 HA 0.05 -0.02 0.29 -0.75 4.34 3.91 1yxbG1 ALA 28 HB3 0.15 -0.00 0.10 -0.04 1.41 1.61 1yxbG1 GLU 29 H 0.03 0.14 -0.01 -0.55 8.60 8.22 1yxbG1 GLU 29 HA 0.02 0.19 0.98 -0.75 4.29 4.72 1yxbG1 GLU 29 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1yxbG1 GLU 29 HB3 0.01 -0.14 0.19 -0.04 1.99 2.01 1yxbG1 GLU 29 HG2 -0.00 0.30 -0.03 -0.04 2.34 2.57 1yxbG1 GLU 29 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1yxbG1 LEU 30 H 0.04 0.35 -0.17 -0.55 8.37 8.04 1yxbG1 LEU 30 HA 0.04 0.08 0.53 -0.75 4.35 4.24 1yxbG1 LEU 30 HB2 0.03 0.08 0.00 -0.04 1.64 1.71 1yxbG1 LEU 30 HB3 0.05 0.00 -0.02 -0.04 1.64 1.63 1yxbG1 LEU 30 HG 0.09 -0.08 -0.13 -0.04 1.64 1.47 1yxbG1 LEU 30 HD13 0.17 0.03 -0.03 -0.04 0.93 1.06 1yxbG1 LEU 30 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 1yxbG1 VAL 31 H 0.00 0.16 -0.09 -0.55 8.24 7.76 1yxbG1 VAL 31 HA 0.00 0.05 0.38 -0.75 4.13 3.81 1yxbG1 VAL 31 HB -0.01 0.03 0.03 -0.04 2.12 2.13 1yxbG1 VAL 31 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1yxbG1 VAL 31 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 1yxbG1 ASP 32 H 0.01 0.12 -0.54 -0.55 8.40 7.44 1yxbG1 ASP 32 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1yxbG1 ASP 32 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 1yxbG1 ASP 32 HB3 0.01 0.08 0.09 -0.04 2.70 2.84 1yxbG1 LYS 33 H 0.02 0.10 -0.12 -0.55 8.42 7.86 1yxbG1 LYS 33 HA 0.02 0.04 0.42 -0.75 4.32 4.04 1yxbG1 LYS 33 HB2 0.03 0.08 0.14 -0.04 1.87 2.08 1yxbG1 LYS 33 HB3 0.04 -0.08 0.08 -0.04 1.79 1.78 1yxbG1 LYS 33 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1yxbG1 LYS 33 HG3 0.03 0.09 0.14 -0.04 1.46 1.68 1yxbG1 LYS 33 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1yxbG1 LYS 33 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1yxbG1 LYS 33 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1yxbG1 LYS 33 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1yxbG1 GLY 34 H 0.02 0.45 -0.26 -0.55 8.43 8.09 1yxbG1 GLY 34 HA2 0.02 0.17 0.28 -0.51 4.01 3.97 1yxbG1 GLY 34 HA3 0.03 0.15 0.81 -0.51 4.01 4.49 1yxbG1 VAL 35 H 0.03 0.23 0.15 -0.55 8.24 8.10 1yxbG1 VAL 35 HA 0.02 0.09 0.36 -0.75 4.13 3.84 1yxbG1 VAL 35 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 1yxbG1 VAL 35 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1yxbG1 VAL 35 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1yxbG1 HIS 36 H 0.13 0.16 -0.09 -0.55 8.41 8.06 1yxbG1 HIS 36 HA -0.00 0.05 0.34 -0.75 4.63 4.27 1yxbG1 HIS 36 HB2 0.00 0.02 0.10 -0.04 3.26 3.34 1yxbG1 HIS 36 HB3 0.00 0.05 0.04 -0.04 3.20 3.26 1yxbG1 HIS 36 HD2 0.00 0.01 -0.22 -0.04 6.97 6.72 1yxbG1 HIS 36 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1yxbG1 ALA 37 H 0.10 0.24 -0.34 -0.55 8.40 7.86 1yxbG1 ALA 37 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1yxbG1 ALA 37 HB3 0.05 0.05 -0.00 -0.04 1.41 1.47 1yxbG1 ILE 38 H 0.01 0.44 -0.15 -0.55 8.25 8.01 1yxbG1 ILE 38 HA 0.02 0.03 0.53 -0.75 4.18 4.00 1yxbG1 ILE 38 HB 0.00 0.06 0.10 -0.04 1.89 2.01 1yxbG1 ILE 38 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 1yxbG1 ILE 38 HG13 0.03 0.09 -0.04 -0.04 1.21 1.24 1yxbG1 ILE 38 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1yxbG1 ILE 38 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.59 1yxbG1 GLY 39 H -0.05 0.76 -0.06 -0.55 8.43 8.53 1yxbG1 GLY 39 HA2 -0.05 0.01 0.37 -0.51 4.01 3.84 1yxbG1 GLY 39 HA3 -0.09 0.07 0.29 -0.51 4.01 3.77 1yxbG1 LYS 40 H -0.14 0.46 -0.18 -0.55 8.42 8.01 1yxbG1 LYS 40 HA -0.10 0.01 0.38 -0.75 4.32 3.86 1yxbG1 LYS 40 HB2 -0.07 0.15 0.13 -0.04 1.87 2.04 1yxbG1 LYS 40 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.65 1yxbG1 LYS 40 HG2 -0.14 -0.05 0.04 -0.04 1.46 1.27 1yxbG1 LYS 40 HG3 -0.24 0.24 0.10 -0.04 1.46 1.52 1yxbG1 LYS 40 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1yxbG1 LYS 40 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1yxbG1 LYS 40 HE2 0.14 -0.01 -0.02 -0.04 2.99 3.06 1yxbG1 LYS 40 HE3 0.27 -0.01 -0.07 -0.04 2.99 3.13 1yxbG1 LYS 41 H -0.10 0.37 -0.28 -0.55 8.42 7.86 1yxbG1 LYS 41 HA -0.17 0.00 0.43 -0.75 4.32 3.83 1yxbG1 LYS 41 HB2 -0.29 0.18 0.14 -0.04 1.87 1.86 1yxbG1 LYS 41 HB3 -0.95 -0.05 0.01 -0.04 1.79 0.77 1yxbG1 LYS 41 HG2 -0.09 0.26 0.14 -0.04 1.46 1.73 1yxbG1 LYS 41 HG3 -0.15 -0.05 0.04 -0.04 1.46 1.26 1yxbG1 LYS 41 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 1yxbG1 LYS 41 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1yxbG1 LYS 41 HE2 -0.14 0.00 0.00 -0.04 2.99 2.81 1yxbG1 LYS 41 HE3 -0.30 -0.02 0.04 -0.04 2.99 2.67 1yxbG1 VAL 42 H -0.08 0.52 -0.11 -0.55 8.24 8.03 1yxbG1 VAL 42 HA -0.00 0.03 0.46 -0.75 4.13 3.87 1yxbG1 VAL 42 HB -0.02 0.08 0.16 -0.04 2.12 2.29 1yxbG1 VAL 42 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1yxbG1 VAL 42 HG23 0.02 0.05 -0.10 -0.04 0.95 0.89 1yxbG1 VAL 43 H -0.04 0.60 -0.12 -0.55 8.24 8.13 1yxbG1 VAL 43 HA 0.01 -0.01 0.36 -0.75 4.13 3.73 1yxbG1 VAL 43 HB -0.04 0.19 0.19 -0.04 2.12 2.42 1yxbG1 VAL 43 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1yxbG1 VAL 43 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 1yxbG1 GLU 44 H -0.04 0.56 -0.10 -0.55 8.60 8.47 1yxbG1 GLU 44 HA 0.01 0.05 0.55 -0.75 4.29 4.14 1yxbG1 GLU 44 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1yxbG1 GLU 44 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1yxbG1 GLU 44 HG2 -0.08 0.06 0.20 -0.04 2.34 2.48 1yxbG1 GLU 44 HG3 -0.04 0.03 -0.07 -0.04 2.34 2.22 1yxbG1 GLU 45 H -0.02 0.63 -0.13 -0.55 8.60 8.54 1yxbG1 GLU 45 HA 0.04 -0.00 0.40 -0.75 4.29 3.98 1yxbG1 GLU 45 HB2 0.04 0.13 0.15 -0.04 2.09 2.37 1yxbG1 GLU 45 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.96 1yxbG1 GLU 45 HG2 -0.08 0.18 0.08 -0.04 2.34 2.48 1yxbG1 GLU 45 HG3 0.13 -0.01 -0.17 -0.04 2.34 2.24 1yxbG1 ALA 46 H 0.04 0.57 -0.14 -0.55 8.40 8.32 1yxbG1 ALA 46 HA 0.07 0.00 0.48 -0.75 4.34 4.13 1yxbG1 ALA 46 HB3 0.05 0.04 0.10 -0.04 1.41 1.55 1yxbG1 ALA 47 H 0.08 0.40 -0.22 -0.55 8.40 8.12 1yxbG1 ALA 47 HA 0.25 -0.01 0.40 -0.75 4.34 4.22 1yxbG1 ALA 47 HB3 0.07 0.03 0.10 -0.04 1.41 1.58 1yxbG1 GLU 48 H 0.07 0.34 -0.21 -0.55 8.60 8.26 1yxbG1 GLU 48 HA 0.06 0.03 0.51 -0.75 4.29 4.13 1yxbG1 GLU 48 HB2 0.06 0.08 0.16 -0.04 2.09 2.36 1yxbG1 GLU 48 HB3 0.05 -0.07 0.06 -0.04 1.99 1.99 1yxbG1 GLU 48 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1yxbG1 GLU 48 HG3 0.03 0.06 -0.08 -0.04 2.34 2.31 1yxbG1 VAL 49 H 0.11 0.57 -0.15 -0.55 8.24 8.22 1yxbG1 VAL 49 HA 0.10 -0.04 0.40 -0.75 4.13 3.83 1yxbG1 VAL 49 HB 0.10 0.15 0.22 -0.04 2.12 2.55 1yxbG1 VAL 49 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.84 1yxbG1 VAL 49 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1yxbG1 TRP 50 H 0.29 0.53 -0.14 -0.55 7.97 8.11 1yxbG1 TRP 50 HA 0.02 -0.02 0.20 -0.75 4.62 4.07 1yxbG1 TRP 50 HB2 0.02 0.02 0.10 -0.04 3.23 3.33 1yxbG1 TRP 50 HB3 0.03 0.15 0.15 -0.04 3.23 3.52 1yxbG1 TRP 50 HD1 0.00 -0.03 0.11 -0.04 7.22 7.26 1yxbG1 TRP 50 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 1yxbG1 TRP 50 HE3 0.01 0.03 0.01 -0.04 7.59 7.60 1yxbG1 TRP 50 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.39 1yxbG1 TRP 50 HZ3 0.01 -0.02 -0.00 -0.04 7.13 7.08 1yxbG1 TRP 50 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.13 1yxbG1 ALA 52 HA 0.10 -0.20 0.34 -0.75 4.34 3.81 1yxbG1 ALA 52 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.38 1yxbG1 ALA 53 H 0.14 0.78 -0.83 -0.55 8.40 7.94 1yxbG1 ALA 53 HA 0.07 -0.06 0.34 -0.75 4.34 3.93 1yxbG1 ALA 53 HB3 0.14 0.00 0.10 -0.04 1.41 1.60 1yxbG1 GLU 54 H 0.10 0.36 0.17 -0.55 8.60 8.68 1yxbG1 GLU 54 HA -0.07 0.08 0.60 -0.75 4.29 4.15 1yxbG1 GLU 54 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 1yxbG1 GLU 54 HB3 -0.24 -0.05 0.04 -0.04 1.99 1.70 1yxbG1 GLU 54 HG2 -0.48 -0.05 -0.03 -0.04 2.34 1.74 1yxbG1 GLU 54 HG3 -0.61 -0.01 -0.06 -0.04 2.34 1.62 1yxbG1 TYR 55 H 0.12 0.07 -0.05 -0.55 8.29 7.89 1yxbG1 TYR 55 HA 0.00 0.22 0.96 -0.75 4.56 4.98 1yxbG1 TYR 55 HB2 -0.02 0.02 0.02 -0.04 3.06 3.04 1yxbG1 TYR 55 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.92 1yxbG1 TYR 55 HD2 -0.05 0.03 -0.04 -0.04 7.15 7.05 1yxbG1 TYR 55 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.66 1yxbG1 GLU 56 H 0.10 0.46 0.09 -0.55 8.60 8.71 1yxbG1 GLU 56 HA 0.07 0.17 1.03 -0.75 4.29 4.80 1yxbG1 GLU 56 HB2 0.06 0.14 0.11 -0.04 2.09 2.35 1yxbG1 GLU 56 HB3 0.05 -0.26 0.20 -0.04 1.99 1.94 1yxbG1 GLU 56 HG2 0.09 -0.01 -0.04 -0.04 2.34 2.33 1yxbG1 GLU 56 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 1yxbG1 GLY 57 H 0.04 0.01 0.16 -0.55 8.43 8.09 1yxbG1 GLY 57 HA2 0.03 0.22 0.56 -0.51 4.01 4.30 1yxbG1 GLY 57 HA3 0.02 -0.05 0.38 -0.51 4.01 3.85 1yxbG1 LYS 58 H 0.02 0.17 0.17 -0.55 8.42 8.23 1yxbG1 LYS 58 HA 0.03 0.20 0.38 -0.75 4.32 4.17 1yxbG1 LYS 58 HB2 0.02 -0.05 0.16 -0.04 1.87 1.96 1yxbG1 LYS 58 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 1yxbG1 LYS 58 HG2 0.02 0.07 0.06 -0.04 1.46 1.56 1yxbG1 LYS 58 HG3 0.02 0.02 0.10 -0.04 1.46 1.55 1yxbG1 LYS 58 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 1yxbG1 LYS 58 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1yxbG1 LYS 58 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1yxbG1 LYS 58 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1yxbG1 ASP 59 H 0.02 0.09 -0.10 -0.55 8.40 7.86 1yxbG1 ASP 59 HA 0.02 0.11 0.42 -0.75 4.63 4.44 1yxbG1 ASP 59 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 1yxbG1 ASP 59 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 1yxbG1 ALA 60 H 0.03 0.07 -0.23 -0.55 8.40 7.72 1yxbG1 ALA 60 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1yxbG1 ALA 60 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1yxbG1 ALA 61 H 0.04 0.39 -0.38 -0.55 8.40 7.90 1yxbG1 ALA 61 HA 0.06 0.11 0.38 -0.75 4.34 4.13 1yxbG1 ALA 61 HB3 0.05 0.07 -0.07 -0.04 1.41 1.41 1yxbG1 ALA 62 H 0.03 0.41 -0.17 -0.55 8.40 8.13 1yxbG1 ALA 62 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1yxbG1 ALA 62 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 1yxbG1 GLU 63 H 0.04 0.53 -0.13 -0.55 8.60 8.49 1yxbG1 GLU 63 HA 0.04 0.01 0.38 -0.75 4.29 3.96 1yxbG1 GLU 63 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1yxbG1 GLU 63 HB3 0.04 0.12 0.12 -0.04 1.99 2.22 1yxbG1 GLU 63 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 1yxbG1 GLU 63 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1yxbG1 GLU 64 H 0.05 0.50 -0.18 -0.55 8.60 8.43 1yxbG1 GLU 64 HA 0.07 -0.01 0.43 -0.75 4.29 4.03 1yxbG1 GLU 64 HB2 0.07 0.14 0.10 -0.04 2.09 2.35 1yxbG1 GLU 64 HB3 0.07 -0.04 -0.11 -0.04 1.99 1.88 1yxbG1 GLU 64 HG2 0.05 0.20 0.11 -0.04 2.34 2.66 1yxbG1 GLU 64 HG3 0.06 0.16 -0.05 -0.04 2.34 2.48 1yxbG1 ILE 65 H 0.06 0.55 -0.22 -0.55 8.25 8.09 1yxbG1 ILE 65 HA 0.07 0.01 0.37 -0.75 4.18 3.88 1yxbG1 ILE 65 HB 0.05 0.09 0.19 -0.04 1.89 2.18 1yxbG1 ILE 65 HG12 0.05 -0.07 0.03 -0.04 1.49 1.47 1yxbG1 ILE 65 HG13 0.05 0.28 0.10 -0.04 1.21 1.60 1yxbG1 ILE 65 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 1yxbG1 ILE 65 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 1yxbG1 SER 66 H 0.07 0.57 -0.18 -0.55 8.46 8.37 1yxbG1 SER 66 HA 0.11 -0.03 0.35 -0.75 4.49 4.17 1yxbG1 SER 66 HB2 0.07 -0.07 0.07 -0.04 3.95 3.97 1yxbG1 SER 66 HB3 0.06 0.08 0.13 -0.04 3.93 4.16 1yxbG1 GLN 67 H 0.10 0.47 -0.21 -0.55 8.47 8.28 1yxbG1 GLN 67 HA 0.16 -0.02 0.44 -0.75 4.36 4.19 1yxbG1 GLN 67 HB2 0.12 0.20 0.21 -0.04 2.15 2.64 1yxbG1 GLN 67 HB3 0.22 -0.05 0.02 -0.04 2.02 2.17 1yxbG1 GLN 67 HG2 0.07 0.06 0.05 -0.04 2.40 2.54 1yxbG1 GLN 67 HG3 0.09 -0.02 0.02 -0.04 2.39 2.44 1yxbG1 GLN 67 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 1yxbG1 GLN 67 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 1yxbG1 LEU 68 H 0.13 0.54 -0.16 -0.55 8.37 8.34 1yxbG1 LEU 68 HA 0.17 -0.00 0.40 -0.75 4.35 4.16 1yxbG1 LEU 68 HB2 0.09 0.03 0.00 -0.04 1.64 1.73 1yxbG1 LEU 68 HB3 0.09 0.15 0.18 -0.04 1.64 2.02 1yxbG1 LEU 68 HG 0.07 -0.03 -0.24 -0.04 1.64 1.41 1yxbG1 LEU 68 HD13 0.06 -0.03 0.02 -0.04 0.93 0.95 1yxbG1 LEU 68 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1yxbG1 LEU 69 H 0.14 0.65 -0.03 -0.55 8.37 8.58 1yxbG1 LEU 69 HA 0.15 0.00 0.42 -0.75 4.35 4.17 1yxbG1 LEU 69 HB2 0.19 0.10 0.14 -0.04 1.64 2.03 1yxbG1 LEU 69 HB3 0.35 -0.07 0.03 -0.04 1.64 1.91 1yxbG1 LEU 69 HG 0.11 0.23 0.05 -0.04 1.64 1.98 1yxbG1 LEU 69 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.97 1yxbG1 LEU 69 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1yxbG1 TYR 70 H 0.20 0.60 -0.19 -0.55 8.29 8.36 1yxbG1 TYR 70 HA -0.03 -0.01 0.37 -0.75 4.56 4.13 1yxbG1 TYR 70 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.07 1yxbG1 TYR 70 HB3 -0.12 0.15 0.20 -0.04 2.98 3.18 1yxbG1 TYR 70 HD2 -0.43 0.02 -0.01 -0.04 7.15 6.69 1yxbG1 TYR 70 HE2 -0.19 -0.01 -0.03 -0.04 6.85 6.57 1yxbG1 HIS 71 H 0.08 0.55 -0.11 -0.55 8.41 8.38 1yxbG1 HIS 71 HA -0.32 -0.03 0.46 -0.75 4.63 3.99 1yxbG1 HIS 71 HB2 0.01 0.13 0.07 -0.04 3.26 3.43 1yxbG1 HIS 71 HB3 -0.04 -0.04 0.01 -0.04 3.20 3.09 1yxbG1 HIS 71 HD2 -0.03 -0.05 0.03 -0.04 6.97 6.87 1yxbG1 HIS 71 HE1 0.16 -0.03 -0.00 -0.04 7.75 7.84 1yxbG1 VAL 72 H 0.07 0.50 -0.20 -0.55 8.24 8.05 1yxbG1 VAL 72 HA 0.02 -0.01 0.40 -0.75 4.13 3.79 1yxbG1 VAL 72 HB 0.08 0.07 0.16 -0.04 2.12 2.39 1yxbG1 VAL 72 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 1yxbG1 VAL 72 HG23 0.05 0.05 0.01 -0.04 0.95 1.01 1yxbG1 GLN 73 H -0.02 0.56 -0.15 -0.55 8.47 8.31 1yxbG1 GLN 73 HA -0.01 -0.03 0.42 -0.75 4.36 3.98 1yxbG1 GLN 73 HB2 -0.06 0.18 0.19 -0.04 2.15 2.41 1yxbG1 GLN 73 HB3 0.14 -0.07 -0.01 -0.04 2.02 2.04 1yxbG1 GLN 73 HG2 -0.29 -0.08 0.02 -0.04 2.40 2.01 1yxbG1 GLN 73 HG3 -0.06 0.16 0.05 -0.04 2.39 2.49 1yxbG1 GLN 73 HE21 -0.81 0.00 0.00 -0.04 6.97 6.13 1yxbG1 GLN 73 HE22 -2.28 -0.06 -0.02 -0.04 7.69 5.29 1yxbG1 VAL 74 H -0.23 0.45 -0.19 -0.55 8.24 7.72 1yxbG1 VAL 74 HA -0.11 0.02 0.22 -0.75 4.13 3.51 1yxbG1 VAL 74 HB -0.20 0.16 0.14 -0.04 2.12 2.18 1yxbG1 VAL 74 HG13 -0.07 -0.05 0.03 -0.04 0.97 0.84 1yxbG1 VAL 74 HG23 -0.72 0.08 0.00 -0.04 0.95 0.28 1yxbG1 VAL 77 HA 0.05 -0.08 0.36 -0.75 4.13 3.70 1yxbG1 VAL 77 HB -0.03 0.10 -0.70 -0.04 2.12 1.45 1yxbG1 VAL 77 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 1yxbG1 VAL 77 HG23 -0.14 0.03 -0.16 -0.04 0.95 0.64 1yxbG1 ALA 78 H 0.01 0.75 0.64 -0.55 8.40 9.25 1yxbG1 ALA 78 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1yxbG1 ALA 78 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1yxbG1 ARG 79 H 0.02 0.18 -0.32 -0.55 8.46 7.78 1yxbG1 ARG 79 HA 0.01 0.20 0.80 -0.75 4.34 4.60 1yxbG1 ARG 79 HB2 0.01 0.01 -0.04 -0.04 1.90 1.85 1yxbG1 ARG 79 HB3 0.01 -0.01 0.07 -0.04 1.80 1.84 1yxbG1 ARG 79 HG2 0.01 -0.05 -0.19 -0.04 1.67 1.40 1yxbG1 ARG 79 HG3 0.01 0.00 -0.05 -0.04 1.67 1.59 1yxbG1 ARG 79 HD2 0.01 0.10 0.02 -0.04 3.22 3.30 1yxbG1 ARG 79 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1yxbG1 GLY 80 H 0.03 0.40 -0.32 -0.55 8.43 7.99 1yxbG1 GLY 80 HA2 0.03 0.09 0.28 -0.51 4.01 3.91 1yxbG1 GLY 80 HA3 0.02 0.04 0.37 -0.51 4.01 3.94 1yxbG1 ILE 81 H 0.06 0.07 -0.20 -0.55 8.25 7.63 1yxbG1 ILE 81 HA 0.03 0.08 0.68 -0.75 4.18 4.22 1yxbG1 ILE 81 HB 0.02 0.07 0.01 -0.04 1.89 1.95 1yxbG1 ILE 81 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1yxbG1 ILE 81 HG13 0.02 -0.03 -0.28 -0.04 1.21 0.88 1yxbG1 ILE 81 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1yxbG1 ILE 81 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 1yxbG1 SER 82 H 0.02 0.09 0.19 -0.55 8.46 8.20 1yxbG1 SER 82 HA 0.16 0.33 0.90 -0.75 4.49 5.12 1yxbG1 SER 82 HB2 0.07 -0.07 0.15 -0.04 3.95 4.05 1yxbG1 SER 82 HB3 0.07 0.19 0.02 -0.04 3.93 4.17 1yxbG1 LEU 83 H -0.05 0.24 0.17 -0.55 8.37 8.18 1yxbG1 LEU 83 HA -0.53 0.14 0.39 -0.75 4.35 3.60 1yxbG1 LEU 83 HB2 -0.08 -0.00 0.14 -0.04 1.64 1.66 1yxbG1 LEU 83 HB3 -0.51 0.01 0.02 -0.04 1.64 1.11 1yxbG1 LEU 83 HG -0.76 0.07 0.06 -0.04 1.64 0.96 1yxbG1 LEU 83 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 1yxbG1 LEU 83 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.38 1yxbG1 ASP 84 H -0.03 0.09 -0.17 -0.55 8.40 7.74 1yxbG1 ASP 84 HA 0.10 0.10 0.40 -0.75 4.63 4.48 1yxbG1 ASP 84 HB2 0.02 -0.01 0.03 -0.04 2.71 2.72 1yxbG1 ASP 84 HB3 0.04 0.08 -0.01 -0.04 2.70 2.77 1yxbG1 ASP 85 H -0.02 0.06 -0.28 -0.55 8.40 7.60 1yxbG1 ASP 85 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1yxbG1 ASP 85 HB2 -0.01 0.17 0.18 -0.04 2.71 3.02 1yxbG1 ASP 85 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1yxbG1 VAL 86 H -0.09 0.38 -0.16 -0.55 8.24 7.82 1yxbG1 VAL 86 HA 0.07 0.08 0.42 -0.75 4.13 3.95 1yxbG1 VAL 86 HB -0.27 0.02 0.12 -0.04 2.12 1.95 1yxbG1 VAL 86 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1yxbG1 VAL 86 HG23 -0.09 0.03 -0.04 -0.04 0.95 0.80 1yxbG1 TYR 87 H -0.11 0.74 0.02 -0.55 8.29 8.39 1yxbG1 TYR 87 HA -0.00 0.01 0.35 -0.75 4.56 4.15 1yxbG1 TYR 87 HB2 0.00 0.01 0.14 -0.04 3.06 3.17 1yxbG1 TYR 87 HB3 -0.01 -0.02 -0.00 -0.04 2.98 2.91 1yxbG1 TYR 87 HD2 -0.00 -0.03 -0.08 -0.04 7.15 7.00 1yxbG1 TYR 87 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.74 1yxbG1 ALA 88 H 0.07 0.50 -0.37 -0.55 8.40 8.05 1yxbG1 ALA 88 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1yxbG1 ALA 88 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 1yxbG1 HIS 89 H 0.10 0.37 -0.34 -0.55 8.41 8.00 1yxbG1 HIS 89 HA 0.01 0.07 0.64 -0.75 4.63 4.59 1yxbG1 HIS 89 HB2 0.01 0.17 0.16 -0.04 3.26 3.56 1yxbG1 HIS 89 HB3 0.00 -0.04 0.03 -0.04 3.20 3.14 1yxbG1 HIS 89 HD2 -0.01 0.18 0.03 -0.04 6.97 7.13 1yxbG1 HIS 89 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 1yxbG1 LEU 90 H 0.12 0.30 -0.11 -0.55 8.37 8.13 1yxbG1 LEU 90 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1yxbG1 LEU 90 HB2 0.13 0.04 0.13 -0.04 1.64 1.90 1yxbG1 LEU 90 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 1yxbG1 LEU 90 HG 0.08 0.02 -0.03 -0.04 1.64 1.66 1yxbG1 LEU 90 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.97 1yxbG1 LEU 90 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1yxbG1 LEU 91 H 0.03 0.09 -1.18 -0.55 8.37 6.77 1yxbG1 LEU 91 HA -0.00 0.14 0.61 -0.75 4.35 4.34 1yxbG1 LEU 91 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 1yxbG1 LEU 91 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 1yxbG1 LEU 91 HG 0.01 0.17 -0.17 -0.04 1.64 1.61 1yxbG1 LEU 91 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1yxbG1 LEU 91 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68