============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 5 0.840 18.038 -57.954 -0.045 -99.200 -91.000 PHE 14 1.000 6.097 -30.096 1.613 -99.200 -91.000 TYR 20 0.840 1.877 -13.084 -0.911 -99.200 -91.000 PHE 30 1.000 15.346 0.154 1.329 -99.200 -91.000 TYR 37 0.840 13.235 -8.093 3.944 -99.200 -91.000 HIS 82 0.900 7.086 11.504 -13.626 -99.200 -91.000 TYR 88 0.840 14.606 -3.519 -2.022 -99.200 -91.000 HIS 94 0.900 15.021 -12.516 6.846 -99.200 -91.000 HIS 95 0.900 16.337 -19.750 13.685 -99.200 -91.000 HIS 96 0.900 10.173 -20.983 10.705 -99.200 -91.000 HIS 97 0.900 12.049 -12.252 11.472 -99.200 -91.000 HIS 98 0.900 4.963 -16.683 16.783 -99.200 -91.000 HIS 99 0.900 3.384 -9.113 14.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA15 MET 1 HA 0.01 -0.08 0.19 -0.75 4.52 3.88 2nocA15 MET 1 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.09 2nocA15 MET 1 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.89 2nocA15 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 2nocA15 MET 1 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 2nocA15 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2nocA15 LYS 2 H 0.01 0.14 0.03 -0.55 8.42 8.05 2nocA15 LYS 2 HA 0.02 0.19 0.94 -0.75 4.32 4.72 2nocA15 LYS 2 HB2 0.02 -0.03 0.17 -0.04 1.87 1.98 2nocA15 LYS 2 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2nocA15 LYS 2 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2nocA15 LYS 2 HG3 0.01 0.11 -0.09 -0.04 1.46 1.45 2nocA15 LYS 2 HD2 0.01 -0.04 -0.35 -0.04 1.69 1.27 2nocA15 LYS 2 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2nocA15 LYS 2 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2nocA15 LYS 2 HE3 0.01 0.05 -0.09 -0.04 2.99 2.92 2nocA15 THR 3 H 0.03 0.28 -0.09 -0.55 8.28 7.95 2nocA15 THR 3 HA 0.08 0.05 0.50 -0.75 4.39 4.26 2nocA15 THR 3 HB 0.04 0.11 -0.02 -0.04 4.32 4.40 2nocA15 THR 3 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2nocA15 GLY 4 H 0.15 0.15 -0.07 -0.55 8.43 8.12 2nocA15 GLY 4 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 2nocA15 GLY 4 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 2nocA15 TYR 5 H -0.36 0.26 0.16 -0.55 8.29 7.81 2nocA15 TYR 5 HA -0.00 0.17 0.77 -0.75 4.56 4.74 2nocA15 TYR 5 HB2 -0.00 -0.00 0.02 -0.04 3.06 3.04 2nocA15 TYR 5 HB3 -0.00 0.06 -0.14 -0.04 2.98 2.85 2nocA15 TYR 5 HD2 -0.00 -0.06 -0.17 -0.04 7.15 6.88 2nocA15 TYR 5 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.80 2nocA15 LYS 6 H 0.10 0.21 0.03 -0.55 8.42 8.20 2nocA15 LYS 6 HA 0.05 0.04 0.41 -0.75 4.32 4.07 2nocA15 LYS 6 HB2 -0.02 -0.00 0.01 -0.04 1.87 1.82 2nocA15 LYS 6 HB3 -0.08 0.18 0.09 -0.04 1.79 1.94 2nocA15 LYS 6 HG2 -0.02 -0.07 -0.23 -0.04 1.46 1.10 2nocA15 LYS 6 HG3 0.00 0.00 0.07 -0.04 1.46 1.50 2nocA15 LYS 6 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 2nocA15 LYS 6 HD3 -0.05 0.02 -0.07 -0.04 1.68 1.54 2nocA15 LYS 6 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2nocA15 LYS 6 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2nocA15 VAL 7 H 0.07 0.24 0.09 -0.55 8.24 8.09 2nocA15 VAL 7 HA 0.03 0.17 0.80 -0.75 4.13 4.37 2nocA15 VAL 7 HB 0.02 0.03 -0.00 -0.04 2.12 2.13 2nocA15 VAL 7 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.82 2nocA15 VAL 7 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 2nocA15 MET 8 H 0.02 0.24 0.08 -0.55 8.47 8.26 2nocA15 MET 8 HA 0.02 0.17 0.96 -0.75 4.52 4.91 2nocA15 MET 8 HB2 0.01 0.00 0.08 -0.04 2.15 2.21 2nocA15 MET 8 HB3 0.01 0.03 -0.03 -0.04 2.03 1.99 2nocA15 MET 8 HG2 0.01 0.08 -0.11 -0.04 2.63 2.57 2nocA15 MET 8 HG3 0.01 -0.11 -0.41 -0.04 2.56 2.02 2nocA15 MET 8 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 2nocA15 LEU 9 H 0.01 0.26 0.07 -0.55 8.37 8.16 2nocA15 LEU 9 HA 0.01 0.14 0.79 -0.75 4.35 4.54 2nocA15 LEU 9 HB2 0.01 0.02 -0.13 -0.04 1.64 1.50 2nocA15 LEU 9 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2nocA15 LEU 9 HG 0.00 -0.02 -0.17 -0.04 1.64 1.42 2nocA15 LEU 9 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2nocA15 LEU 9 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2nocA15 GLY 10 H 0.01 0.21 -0.04 -0.55 8.43 8.06 2nocA15 GLY 10 HA2 0.00 0.11 0.65 -0.51 4.01 4.26 2nocA15 GLY 10 HA3 0.01 0.04 0.28 -0.51 4.01 3.82 2nocA15 ALA 11 H 0.01 0.27 0.09 -0.55 8.40 8.22 2nocA15 ALA 11 HA 0.01 0.12 0.58 -0.75 4.34 4.30 2nocA15 ALA 11 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2nocA15 LEU 12 H 0.02 0.24 0.10 -0.55 8.37 8.18 2nocA15 LEU 12 HA 0.03 0.16 0.96 -0.75 4.35 4.75 2nocA15 LEU 12 HB2 0.03 0.02 0.01 -0.04 1.64 1.65 2nocA15 LEU 12 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 2nocA15 LEU 12 HG 0.02 0.02 0.11 -0.04 1.64 1.75 2nocA15 LEU 12 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2nocA15 LEU 12 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2nocA15 ALA 13 H 0.08 0.21 -0.03 -0.55 8.40 8.11 2nocA15 ALA 13 HA 0.06 0.07 0.49 -0.75 4.34 4.21 2nocA15 ALA 13 HB3 0.03 0.04 -0.01 -0.04 1.41 1.44 2nocA15 PHE 14 H 0.14 0.25 0.05 -0.55 8.34 8.22 2nocA15 PHE 14 HA -0.00 0.15 0.82 -0.75 4.62 4.83 2nocA15 PHE 14 HB2 0.00 -0.00 -0.20 -0.04 3.15 2.91 2nocA15 PHE 14 HB3 0.00 -0.00 0.08 -0.04 3.06 3.10 2nocA15 PHE 14 HD2 0.00 0.02 -0.06 -0.04 7.28 7.20 2nocA15 PHE 14 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 2nocA15 PHE 14 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 2nocA15 VAL 15 H -0.39 0.24 0.09 -0.55 8.24 7.63 2nocA15 VAL 15 HA -0.10 0.17 0.93 -0.75 4.13 4.38 2nocA15 VAL 15 HB -0.10 0.04 -0.02 -0.04 2.12 2.01 2nocA15 VAL 15 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 2nocA15 VAL 15 HG23 -0.12 -0.00 0.05 -0.04 0.95 0.84 2nocA15 VAL 16 H -0.11 0.24 0.02 -0.55 8.24 7.84 2nocA15 VAL 16 HA -0.18 0.17 0.89 -0.75 4.13 4.26 2nocA15 VAL 16 HB -0.04 0.01 0.05 -0.04 2.12 2.10 2nocA15 VAL 16 HG13 -0.36 -0.00 -0.13 -0.04 0.97 0.44 2nocA15 VAL 16 HG23 0.09 -0.00 0.05 -0.04 0.95 1.04 2nocA15 THR 17 H -0.10 0.24 -0.10 -0.55 8.28 7.77 2nocA15 THR 17 HA -0.05 0.11 0.58 -0.75 4.39 4.27 2nocA15 THR 17 HB -0.11 0.00 0.09 -0.04 4.32 4.27 2nocA15 THR 17 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2nocA15 ASN 18 H -0.09 0.17 0.06 -0.55 8.53 8.13 2nocA15 ASN 18 HA -0.18 0.22 1.02 -0.75 4.76 5.06 2nocA15 ASN 18 HB2 -0.25 0.05 0.02 -0.04 2.88 2.66 2nocA15 ASN 18 HB3 -0.11 -0.01 0.01 -0.04 2.79 2.64 2nocA15 ASN 18 HD21 -0.10 0.04 -0.03 -0.04 7.03 6.90 2nocA15 ASN 18 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 2nocA15 VAL 19 H -0.33 0.30 0.11 -0.55 8.24 7.78 2nocA15 VAL 19 HA -0.33 0.03 0.43 -0.75 4.13 3.51 2nocA15 VAL 19 HB -0.11 0.15 -0.08 -0.04 2.12 2.04 2nocA15 VAL 19 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.67 2nocA15 VAL 19 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 2nocA15 TYR 20 H -0.17 0.17 0.10 -0.55 8.29 7.85 2nocA15 TYR 20 HA -0.00 0.22 0.97 -0.75 4.56 5.00 2nocA15 TYR 20 HB2 0.00 -0.04 0.21 -0.04 3.06 3.18 2nocA15 TYR 20 HB3 0.01 0.11 0.07 -0.04 2.98 3.12 2nocA15 TYR 20 HD2 -0.00 0.10 0.04 -0.04 7.15 7.25 2nocA15 TYR 20 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2nocA15 ALA 21 H 0.11 0.23 0.09 -0.55 8.40 8.28 2nocA15 ALA 21 HA 0.04 0.19 0.73 -0.75 4.34 4.54 2nocA15 ALA 21 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2nocA15 ALA 22 H 0.09 0.14 -0.35 -0.55 8.40 7.73 2nocA15 ALA 22 HA 0.07 -0.08 -0.07 -0.75 4.34 3.51 2nocA15 ALA 22 HB3 0.03 0.06 -0.12 -0.04 1.41 1.34 2nocA15 GLU 23 H 0.04 0.39 0.25 -0.55 8.60 8.73 2nocA15 GLU 23 HA -0.00 0.10 0.73 -0.75 4.29 4.37 2nocA15 GLU 23 HB2 -0.01 0.16 -0.19 -0.04 2.09 2.01 2nocA15 GLU 23 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 2nocA15 GLU 23 HG2 -0.02 0.02 0.13 -0.04 2.34 2.43 2nocA15 GLU 23 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.39 2nocA15 ILE 24 H -0.02 0.14 0.16 -0.55 8.25 7.99 2nocA15 ILE 24 HA -0.04 0.26 0.88 -0.75 4.18 4.52 2nocA15 ILE 24 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 2nocA15 ILE 24 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 2nocA15 ILE 24 HG13 -0.03 -0.01 0.01 -0.04 1.21 1.14 2nocA15 ILE 24 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2nocA15 ILE 24 HD13 -0.05 0.06 -0.05 -0.04 0.88 0.80 2nocA15 MET 25 H -0.07 0.26 0.24 -0.55 8.47 8.35 2nocA15 MET 25 HA -0.03 0.18 0.91 -0.75 4.52 4.83 2nocA15 MET 25 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 2nocA15 MET 25 HB3 0.04 -0.02 -0.06 -0.04 2.03 1.95 2nocA15 MET 25 HG2 -0.12 0.02 -0.11 -0.04 2.63 2.38 2nocA15 MET 25 HG3 -0.05 -0.04 -0.04 -0.04 2.56 2.39 2nocA15 MET 25 HE3 -0.08 0.02 -0.09 -0.04 2.10 1.91 2nocA15 LYS 26 H -0.01 0.12 0.13 -0.55 8.42 8.10 2nocA15 LYS 26 HA -0.02 0.19 0.55 -0.75 4.32 4.29 2nocA15 LYS 26 HB2 0.00 -0.15 0.10 -0.04 1.87 1.78 2nocA15 LYS 26 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.89 2nocA15 LYS 26 HG2 -0.01 0.08 0.03 -0.04 1.46 1.52 2nocA15 LYS 26 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 2nocA15 LYS 26 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 2nocA15 LYS 26 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2nocA15 LYS 26 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2nocA15 LYS 26 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2nocA15 LYS 27 H 0.00 0.20 0.17 -0.55 8.42 8.24 2nocA15 LYS 27 HA 0.05 0.15 0.32 -0.75 4.32 4.09 2nocA15 LYS 27 HB2 0.00 0.07 0.16 -0.04 1.87 2.07 2nocA15 LYS 27 HB3 0.02 -0.08 0.17 -0.04 1.79 1.86 2nocA15 LYS 27 HG2 0.05 0.00 -0.20 -0.04 1.46 1.27 2nocA15 LYS 27 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 2nocA15 LYS 27 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2nocA15 LYS 27 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2nocA15 LYS 27 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 2nocA15 LYS 27 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 2nocA15 THR 28 H 0.02 0.09 -0.05 -0.55 8.28 7.79 2nocA15 THR 28 HA 0.02 0.17 0.43 -0.75 4.39 4.25 2nocA15 THR 28 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2nocA15 THR 28 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2nocA15 ASP 29 H 0.02 -0.02 -0.29 -0.55 8.40 7.56 2nocA15 ASP 29 HA -0.01 0.13 0.42 -0.75 4.63 4.40 2nocA15 ASP 29 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 2nocA15 ASP 29 HB3 0.00 -0.08 0.10 -0.04 2.70 2.68 2nocA15 PHE 30 H 0.10 0.73 -0.25 -0.55 8.34 8.37 2nocA15 PHE 30 HA -0.20 0.00 0.34 -0.75 4.62 4.01 2nocA15 PHE 30 HB2 -0.13 -0.03 -0.10 -0.04 3.15 2.86 2nocA15 PHE 30 HB3 -0.10 0.16 0.08 -0.04 3.06 3.16 2nocA15 PHE 30 HD2 -0.20 0.01 -0.09 -0.04 7.28 6.95 2nocA15 PHE 30 HE2 -0.57 -0.00 -0.13 -0.04 7.38 6.63 2nocA15 PHE 30 HZ -0.17 0.00 -0.13 -0.04 7.32 6.99 2nocA15 ASP 31 H -0.01 0.40 -0.24 -0.55 8.40 8.00 2nocA15 ASP 31 HA -0.44 0.05 0.36 -0.75 4.63 3.84 2nocA15 ASP 31 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 2nocA15 ASP 31 HB3 -0.06 0.09 0.10 -0.04 2.70 2.79 2nocA15 LYS 32 H -0.10 0.29 -0.44 -0.55 8.42 7.61 2nocA15 LYS 32 HA -0.07 0.08 0.50 -0.75 4.32 4.08 2nocA15 LYS 32 HB2 -0.04 0.05 0.22 -0.04 1.87 2.05 2nocA15 LYS 32 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 2nocA15 LYS 32 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.35 2nocA15 LYS 32 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 2nocA15 LYS 32 HD2 -0.04 -0.05 -0.12 -0.04 1.69 1.44 2nocA15 LYS 32 HD3 -0.03 0.22 0.02 -0.04 1.68 1.85 2nocA15 LYS 32 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2nocA15 LYS 32 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 2nocA15 VAL 33 H -0.15 0.68 0.00 -0.55 8.24 8.22 2nocA15 VAL 33 HA 0.01 0.07 0.43 -0.75 4.13 3.89 2nocA15 VAL 33 HB -0.38 -0.03 0.02 -0.04 2.12 1.68 2nocA15 VAL 33 HG13 -0.05 0.04 -0.01 -0.04 0.97 0.91 2nocA15 VAL 33 HG23 -0.34 0.02 -0.06 -0.04 0.95 0.53 2nocA15 ALA 34 H -0.38 0.47 -0.40 -0.55 8.40 7.54 2nocA15 ALA 34 HA -0.30 -0.03 0.29 -0.75 4.34 3.55 2nocA15 ALA 34 HB3 -0.62 0.05 0.02 -0.04 1.41 0.81 2nocA15 SER 35 H -0.08 0.27 -0.74 -0.55 8.46 7.37 2nocA15 SER 35 HA -0.01 0.11 0.59 -0.75 4.49 4.44 2nocA15 SER 35 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 2nocA15 SER 35 HB3 -0.02 0.13 0.07 -0.04 3.93 4.07 2nocA15 GLU 36 H 0.12 0.39 -0.27 -0.55 8.60 8.30 2nocA15 GLU 36 HA -0.01 0.16 0.84 -0.75 4.29 4.53 2nocA15 GLU 36 HB2 0.42 0.01 0.04 -0.04 2.09 2.52 2nocA15 GLU 36 HB3 -0.36 -0.07 0.10 -0.04 1.99 1.62 2nocA15 GLU 36 HG2 -0.04 0.04 -0.20 -0.04 2.34 2.11 2nocA15 GLU 36 HG3 0.08 0.06 -0.00 -0.04 2.34 2.43 2nocA15 TYR 37 H 0.23 0.20 -0.32 -0.55 8.29 7.85 2nocA15 TYR 37 HA 0.14 0.11 0.95 -0.75 4.56 5.01 2nocA15 TYR 37 HB2 0.03 0.01 -0.08 -0.04 3.06 2.98 2nocA15 TYR 37 HB3 0.20 -0.07 0.04 -0.04 2.98 3.12 2nocA15 TYR 37 HD2 0.14 -0.04 -0.51 -0.04 7.15 6.69 2nocA15 TYR 37 HE2 0.12 -0.03 -0.17 -0.04 6.85 6.73 2nocA15 THR 38 H 0.31 0.63 0.32 -0.55 8.28 8.99 2nocA15 THR 38 HA 0.16 0.19 0.91 -0.75 4.39 4.90 2nocA15 THR 38 HB 0.06 -0.02 -0.03 -0.04 4.32 4.29 2nocA15 THR 38 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2nocA15 LYS 39 H 0.02 0.20 0.17 -0.55 8.42 8.25 2nocA15 LYS 39 HA -0.66 0.16 0.78 -0.75 4.32 3.83 2nocA15 LYS 39 HB2 -0.26 0.03 0.09 -0.04 1.87 1.69 2nocA15 LYS 39 HB3 -0.11 0.02 0.18 -0.04 1.79 1.84 2nocA15 LYS 39 HG2 -0.23 -0.15 -0.08 -0.04 1.46 0.96 2nocA15 LYS 39 HG3 -0.54 0.04 0.02 -0.04 1.46 0.94 2nocA15 LYS 39 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 2nocA15 LYS 39 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.56 2nocA15 LYS 39 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2nocA15 LYS 39 HE3 -0.07 -0.07 -0.06 -0.04 2.99 2.74 2nocA15 ILE 40 H -0.20 0.42 0.35 -0.55 8.25 8.27 2nocA15 ILE 40 HA -0.05 0.21 0.87 -0.75 4.18 4.45 2nocA15 ILE 40 HB -0.03 0.02 0.11 -0.04 1.89 1.95 2nocA15 ILE 40 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 2nocA15 ILE 40 HG13 -0.05 0.07 -0.20 -0.04 1.21 0.99 2nocA15 ILE 40 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2nocA15 ILE 40 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 2nocA15 GLY 41 H -0.15 0.04 0.06 -0.55 8.43 7.83 2nocA15 GLY 41 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.72 2nocA15 GLY 41 HA3 -0.05 0.30 0.96 -0.51 4.01 4.70 2nocA15 THR 42 H -0.04 0.15 0.21 -0.55 8.28 8.05 2nocA15 THR 42 HA -0.03 0.11 1.11 -0.75 4.39 4.82 2nocA15 THR 42 HB -0.03 0.01 0.03 -0.04 4.32 4.29 2nocA15 THR 42 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 2nocA15 ILE 43 H -0.03 0.81 0.48 -0.55 8.25 8.96 2nocA15 ILE 43 HA -0.03 0.22 0.89 -0.75 4.18 4.50 2nocA15 ILE 43 HB -0.03 -0.00 0.13 -0.04 1.89 1.95 2nocA15 ILE 43 HG12 -0.02 0.25 0.16 -0.04 1.49 1.84 2nocA15 ILE 43 HG13 -0.03 -0.14 -0.10 -0.04 1.21 0.91 2nocA15 ILE 43 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.76 2nocA15 ILE 43 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 2nocA15 SER 44 H -0.04 0.28 0.22 -0.55 8.46 8.37 2nocA15 SER 44 HA -0.06 0.16 1.02 -0.75 4.49 4.86 2nocA15 SER 44 HB2 -0.06 0.02 -0.32 -0.04 3.95 3.54 2nocA15 SER 44 HB3 -0.06 0.02 -0.10 -0.04 3.93 3.74 2nocA15 THR 45 H -0.09 0.48 0.16 -0.55 8.28 8.29 2nocA15 THR 45 HA -0.04 0.13 0.70 -0.75 4.39 4.43 2nocA15 THR 45 HB -0.02 -0.05 -0.08 -0.04 4.32 4.13 2nocA15 THR 45 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 2nocA15 THR 46 H -0.02 0.25 -0.00 -0.55 8.28 7.96 2nocA15 THR 46 HA 0.02 0.18 0.48 -0.75 4.39 4.31 2nocA15 THR 46 HB -0.02 -0.02 -0.00 -0.04 4.32 4.24 2nocA15 THR 46 HG23 0.15 0.04 -0.07 -0.04 1.22 1.30 2nocA15 GLY 47 H 0.03 0.47 0.04 -0.55 8.43 8.43 2nocA15 GLY 47 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 2nocA15 GLY 47 HA3 0.01 -0.03 0.45 -0.51 4.01 3.93 2nocA15 GLU 48 H 0.01 0.13 -0.03 -0.55 8.60 8.16 2nocA15 GLU 48 HA 0.01 0.16 0.62 -0.75 4.29 4.33 2nocA15 GLU 48 HB2 0.00 0.00 0.12 -0.04 2.09 2.18 2nocA15 GLU 48 HB3 0.01 0.12 0.12 -0.04 1.99 2.19 2nocA15 GLU 48 HG2 0.01 -0.10 -0.14 -0.04 2.34 2.06 2nocA15 GLU 48 HG3 0.00 -0.00 0.13 -0.04 2.34 2.42 2nocA15 MET 49 H 0.01 0.27 -0.00 -0.55 8.47 8.20 2nocA15 MET 49 HA 0.00 0.18 0.60 -0.75 4.52 4.55 2nocA15 MET 49 HB2 0.00 -0.03 -0.12 -0.04 2.15 1.96 2nocA15 MET 49 HB3 -0.00 -0.13 0.14 -0.04 2.03 2.00 2nocA15 MET 49 HG2 0.00 0.13 -0.41 -0.04 2.63 2.31 2nocA15 MET 49 HG3 -0.00 -0.01 -0.13 -0.04 2.56 2.38 2nocA15 MET 49 HE3 -0.00 0.04 0.14 -0.04 2.10 2.24 2nocA15 SER 50 H -0.00 0.11 0.14 -0.55 8.46 8.16 2nocA15 SER 50 HA 0.00 0.37 0.91 -0.75 4.49 5.02 2nocA15 SER 50 HB2 -0.00 -0.11 0.14 -0.04 3.95 3.95 2nocA15 SER 50 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2nocA15 PRO 51 HA 0.00 0.06 0.27 -0.51 4.44 4.27 2nocA15 PRO 51 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.28 2nocA15 PRO 51 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 2nocA15 PRO 51 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.09 2nocA15 PRO 51 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 2nocA15 PRO 51 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 2nocA15 PRO 51 HD3 0.00 0.43 0.25 -0.04 3.65 4.29 2nocA15 LEU 52 H -0.00 0.17 -0.20 -0.55 8.37 7.80 2nocA15 LEU 52 HA -0.01 0.10 0.40 -0.75 4.35 4.09 2nocA15 LEU 52 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 2nocA15 LEU 52 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.64 2nocA15 LEU 52 HG -0.00 0.02 0.01 -0.04 1.64 1.63 2nocA15 LEU 52 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2nocA15 LEU 52 HD23 -0.00 0.03 -0.00 -0.04 0.89 0.87 2nocA15 ASP 53 H -0.00 0.14 -0.28 -0.55 8.40 7.71 2nocA15 ASP 53 HA -0.01 0.09 0.41 -0.75 4.63 4.37 2nocA15 ASP 53 HB2 -0.00 0.09 0.15 -0.04 2.71 2.91 2nocA15 ASP 53 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 2nocA15 ALA 54 H -0.01 0.42 -0.20 -0.55 8.40 8.07 2nocA15 ALA 54 HA -0.01 0.07 0.34 -0.75 4.34 3.99 2nocA15 ALA 54 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 2nocA15 ARG 55 H -0.01 0.46 -0.23 -0.55 8.46 8.13 2nocA15 ARG 55 HA -0.02 0.01 0.33 -0.75 4.34 3.91 2nocA15 ARG 55 HB2 -0.01 0.07 0.19 -0.04 1.90 2.10 2nocA15 ARG 55 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 2nocA15 ARG 55 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.54 2nocA15 ARG 55 HG3 -0.01 0.19 0.07 -0.04 1.67 1.87 2nocA15 ARG 55 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2nocA15 ARG 55 HD3 -0.01 -0.05 -0.13 -0.04 3.22 3.00 2nocA15 GLU 56 H -0.01 0.76 -0.06 -0.55 8.60 8.74 2nocA15 GLU 56 HA -0.01 0.00 0.37 -0.75 4.29 3.90 2nocA15 GLU 56 HB2 -0.01 0.11 0.20 -0.04 2.09 2.35 2nocA15 GLU 56 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.91 2nocA15 GLU 56 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2nocA15 GLU 56 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.26 2nocA15 ASP 57 H -0.01 0.52 -0.33 -0.55 8.40 8.03 2nocA15 ASP 57 HA -0.01 0.03 0.38 -0.75 4.63 4.28 2nocA15 ASP 57 HB2 -0.01 0.04 0.09 -0.04 2.71 2.78 2nocA15 ASP 57 HB3 -0.01 0.08 0.11 -0.04 2.70 2.83 2nocA15 LEU 58 H -0.02 0.54 -0.19 -0.55 8.37 8.16 2nocA15 LEU 58 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2nocA15 LEU 58 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 2nocA15 LEU 58 HB3 -0.02 -0.08 -0.09 -0.04 1.64 1.40 2nocA15 LEU 58 HG -0.02 0.28 -0.04 -0.04 1.64 1.82 2nocA15 LEU 58 HD13 -0.03 -0.04 -0.30 -0.04 0.93 0.53 2nocA15 LEU 58 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 2nocA15 ILE 59 H -0.02 0.78 -0.06 -0.55 8.25 8.40 2nocA15 ILE 59 HA -0.01 -0.01 0.26 -0.75 4.18 3.66 2nocA15 ILE 59 HB -0.01 0.07 0.08 -0.04 1.89 1.99 2nocA15 ILE 59 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.29 2nocA15 ILE 59 HG13 -0.01 0.06 0.02 -0.04 1.21 1.23 2nocA15 ILE 59 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2nocA15 ILE 59 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.56 2nocA15 LYS 60 H -0.01 0.63 -0.17 -0.55 8.42 8.31 2nocA15 LYS 60 HA -0.02 0.06 0.43 -0.75 4.32 4.05 2nocA15 LYS 60 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 2nocA15 LYS 60 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 2nocA15 LYS 60 HG2 -0.02 0.09 0.19 -0.04 1.46 1.69 2nocA15 LYS 60 HG3 -0.02 -0.00 -0.23 -0.04 1.46 1.16 2nocA15 LYS 60 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2nocA15 LYS 60 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2nocA15 LYS 60 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 2nocA15 LYS 60 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 2nocA15 LYS 61 H -0.02 0.45 -0.28 -0.55 8.42 8.02 2nocA15 LYS 61 HA -0.04 0.04 0.36 -0.75 4.32 3.92 2nocA15 LYS 61 HB2 -0.03 0.49 0.26 -0.04 1.87 2.55 2nocA15 LYS 61 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 2nocA15 LYS 61 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 2nocA15 LYS 61 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2nocA15 LYS 61 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.60 2nocA15 LYS 61 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 2nocA15 LYS 61 HE2 -0.02 0.07 -0.03 -0.04 2.99 2.96 2nocA15 LYS 61 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2nocA15 ALA 62 H -0.03 0.67 -0.09 -0.55 8.40 8.41 2nocA15 ALA 62 HA -0.04 0.04 0.52 -0.75 4.34 4.10 2nocA15 ALA 62 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2nocA15 ASP 63 H -0.04 0.43 -0.35 -0.55 8.40 7.89 2nocA15 ASP 63 HA -0.06 0.07 0.40 -0.75 4.63 4.29 2nocA15 ASP 63 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 2nocA15 ASP 63 HB3 -0.03 0.11 0.15 -0.04 2.70 2.89 2nocA15 GLU 64 H -0.08 0.49 -0.14 -0.55 8.60 8.32 2nocA15 GLU 64 HA -0.16 0.04 0.53 -0.75 4.29 3.95 2nocA15 GLU 64 HB2 -0.07 0.01 0.21 -0.04 2.09 2.20 2nocA15 GLU 64 HB3 -0.07 -0.05 -0.00 -0.04 1.99 1.83 2nocA15 GLU 64 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2nocA15 GLU 64 HG3 -0.04 0.23 -0.00 -0.04 2.34 2.48 2nocA15 LYS 65 H -0.12 0.56 -0.16 -0.55 8.42 8.15 2nocA15 LYS 65 HA -0.11 0.03 0.54 -0.75 4.32 4.03 2nocA15 LYS 65 HB2 -0.06 0.02 0.13 -0.04 1.87 1.91 2nocA15 LYS 65 HB3 -0.07 -0.00 0.15 -0.04 1.79 1.83 2nocA15 LYS 65 HG2 -0.05 -0.02 -0.12 -0.04 1.46 1.23 2nocA15 LYS 65 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.42 2nocA15 LYS 65 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 2nocA15 LYS 65 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2nocA15 LYS 65 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2nocA15 LYS 65 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 2nocA15 GLY 66 H -0.24 0.31 -0.29 -0.55 8.43 7.67 2nocA15 GLY 66 HA2 -1.00 0.09 0.20 -0.51 4.01 2.79 2nocA15 GLY 66 HA3 -0.28 0.15 0.80 -0.51 4.01 4.18 2nocA15 ALA 67 H -0.07 0.41 0.13 -0.55 8.40 8.32 2nocA15 ALA 67 HA 0.07 0.01 0.30 -0.75 4.34 3.96 2nocA15 ALA 67 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.39 2nocA15 ASP 68 H 0.16 0.62 0.57 -0.55 8.40 9.21 2nocA15 ASP 68 HA 0.13 0.05 0.67 -0.75 4.63 4.73 2nocA15 ASP 68 HB2 0.28 -0.07 0.08 -0.04 2.71 2.96 2nocA15 ASP 68 HB3 0.24 0.04 -0.01 -0.04 2.70 2.93 2nocA15 VAL 69 H 0.22 0.58 0.31 -0.55 8.24 8.79 2nocA15 VAL 69 HA 0.06 0.30 0.98 -0.75 4.13 4.71 2nocA15 VAL 69 HB 0.18 -0.09 0.03 -0.04 2.12 2.19 2nocA15 VAL 69 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 2nocA15 VAL 69 HG23 -0.20 0.01 -0.23 -0.04 0.95 0.49 2nocA15 VAL 70 H 0.01 0.72 0.26 -0.55 8.24 8.68 2nocA15 VAL 70 HA 0.05 0.17 0.93 -0.75 4.13 4.52 2nocA15 VAL 70 HB -0.01 -0.05 -0.15 -0.04 2.12 1.87 2nocA15 VAL 70 HG13 0.02 0.01 -0.32 -0.04 0.97 0.64 2nocA15 VAL 70 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.63 2nocA15 VAL 71 H -0.01 0.39 0.06 -0.55 8.24 8.13 2nocA15 VAL 71 HA -0.16 0.15 0.93 -0.75 4.13 4.29 2nocA15 VAL 71 HB -0.14 0.02 0.27 -0.04 2.12 2.22 2nocA15 VAL 71 HG13 -0.33 -0.01 -0.13 -0.04 0.97 0.47 2nocA15 VAL 71 HG23 -0.70 0.01 -0.19 -0.04 0.95 0.03 2nocA15 LEU 72 H -0.08 0.22 0.00 -0.55 8.37 7.97 2nocA15 LEU 72 HA -0.04 0.07 0.74 -0.75 4.35 4.36 2nocA15 LEU 72 HB2 -0.04 0.03 0.18 -0.04 1.64 1.77 2nocA15 LEU 72 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 2nocA15 LEU 72 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 2nocA15 LEU 72 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 2nocA15 LEU 72 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 2nocA15 THR 73 H -0.04 0.28 0.35 -0.55 8.28 8.32 2nocA15 THR 73 HA -0.04 0.07 0.62 -0.75 4.39 4.29 2nocA15 THR 73 HB -0.02 0.07 0.06 -0.04 4.32 4.39 2nocA15 THR 73 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.13 2nocA15 SER 74 H -0.02 0.68 0.28 -0.55 8.46 8.85 2nocA15 SER 74 HA -0.02 -0.26 0.48 -0.75 4.49 3.94 2nocA15 SER 74 HB2 -0.01 0.31 -0.10 -0.04 3.95 4.11 2nocA15 SER 74 HB3 -0.00 -0.19 0.14 -0.04 3.93 3.84 2nocA15 GLY 75 H 0.02 -0.03 0.06 -0.55 8.43 7.94 2nocA15 GLY 75 HA2 0.04 0.28 0.86 -0.51 4.01 4.68 2nocA15 GLY 75 HA3 0.09 0.15 0.42 -0.51 4.01 4.17 2nocA15 GLN 76 H 0.06 0.22 0.06 -0.55 8.47 8.27 2nocA15 GLN 76 HA 0.01 0.23 0.88 -0.75 4.36 4.73 2nocA15 GLN 76 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 2nocA15 GLN 76 HB3 -0.00 0.01 0.19 -0.04 2.02 2.18 2nocA15 GLN 76 HG2 0.01 0.10 -0.14 -0.04 2.40 2.33 2nocA15 GLN 76 HG3 0.02 -0.03 -0.20 -0.04 2.39 2.14 2nocA15 GLN 76 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2nocA15 GLN 76 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2nocA15 THR 77 H 0.04 0.17 -0.34 -0.55 8.28 7.59 2nocA15 THR 77 HA 0.00 0.12 0.66 -0.75 4.39 4.42 2nocA15 THR 77 HB 0.07 -0.00 -0.16 -0.04 4.32 4.18 2nocA15 THR 77 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.03 2nocA15 GLU 78 H 0.01 0.25 0.08 -0.55 8.60 8.39 2nocA15 GLU 78 HA 0.01 0.13 0.81 -0.75 4.29 4.50 2nocA15 GLU 78 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 2nocA15 GLU 78 HB3 0.00 0.04 0.07 -0.04 1.99 2.07 2nocA15 GLU 78 HG2 0.00 -0.00 0.00 -0.04 2.34 2.31 2nocA15 GLU 78 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 2nocA15 ASN 79 H 0.01 0.00 0.03 -0.55 8.53 8.02 2nocA15 ASN 79 HA 0.00 0.11 0.37 -0.75 4.76 4.49 2nocA15 ASN 79 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 2nocA15 ASN 79 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.81 2nocA15 ASN 79 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2nocA15 ASN 79 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 2nocA15 LYS 80 H 0.01 0.04 -0.10 -0.55 8.42 7.82 2nocA15 LYS 80 HA 0.01 0.25 0.90 -0.75 4.32 4.73 2nocA15 LYS 80 HB2 0.01 0.29 0.34 -0.04 1.87 2.47 2nocA15 LYS 80 HB3 0.01 -0.04 0.03 -0.04 1.79 1.74 2nocA15 LYS 80 HG2 0.01 -0.17 0.01 -0.04 1.46 1.26 2nocA15 LYS 80 HG3 0.03 0.17 -0.08 -0.04 1.46 1.54 2nocA15 LYS 80 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2nocA15 LYS 80 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2nocA15 LYS 80 HE2 0.02 0.00 0.10 -0.04 2.99 3.07 2nocA15 LYS 80 HE3 0.01 0.10 0.16 -0.04 2.99 3.22 2nocA15 ILE 81 H 0.02 -0.12 -0.64 -0.55 8.25 6.96 2nocA15 ILE 81 HA 0.04 0.22 0.36 -0.75 4.18 4.05 2nocA15 ILE 81 HB 0.02 0.09 -0.03 -0.04 1.89 1.93 2nocA15 ILE 81 HG12 0.01 -0.00 -0.23 -0.04 1.49 1.23 2nocA15 ILE 81 HG13 0.01 0.05 -0.83 -0.04 1.21 0.40 2nocA15 ILE 81 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 2nocA15 ILE 81 HD13 0.00 -0.05 -0.56 -0.04 0.88 0.23 2nocA15 HIS 82 H 0.06 0.04 0.16 -0.55 8.41 8.12 2nocA15 HIS 82 HA -0.01 0.26 0.49 -0.75 4.63 4.62 2nocA15 HIS 82 HB2 -0.00 0.18 -0.14 -0.04 3.26 3.25 2nocA15 HIS 82 HB3 -0.01 -0.19 0.07 -0.04 3.20 3.03 2nocA15 HIS 82 HD2 -0.00 0.06 0.07 -0.04 6.97 7.05 2nocA15 HIS 82 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2nocA15 GLY 83 H -0.03 0.32 0.27 -0.55 8.43 8.45 2nocA15 GLY 83 HA2 -0.01 0.08 0.71 -0.51 4.01 4.28 2nocA15 GLY 83 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2nocA15 THR 84 H -0.03 0.13 0.19 -0.55 8.28 8.02 2nocA15 THR 84 HA -0.05 0.24 1.11 -0.75 4.39 4.93 2nocA15 THR 84 HB -0.04 0.08 0.08 -0.04 4.32 4.41 2nocA15 THR 84 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96 2nocA15 ALA 85 H -0.03 0.84 0.32 -0.55 8.40 8.97 2nocA15 ALA 85 HA -0.03 0.09 1.01 -0.75 4.34 4.66 2nocA15 ALA 85 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 2nocA15 ASP 86 H -0.02 0.63 0.37 -0.55 8.40 8.83 2nocA15 ASP 86 HA -0.01 0.15 1.14 -0.75 4.63 5.15 2nocA15 ASP 86 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 2nocA15 ASP 86 HB3 0.09 -0.00 0.14 -0.04 2.70 2.89 2nocA15 ILE 87 H -0.03 0.48 0.36 -0.55 8.25 8.51 2nocA15 ILE 87 HA 0.15 0.18 1.02 -0.75 4.18 4.78 2nocA15 ILE 87 HB 0.05 0.06 0.11 -0.04 1.89 2.07 2nocA15 ILE 87 HG12 -0.03 0.10 0.13 -0.04 1.49 1.65 2nocA15 ILE 87 HG13 -0.03 -0.06 -0.07 -0.04 1.21 1.00 2nocA15 ILE 87 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.71 2nocA15 ILE 87 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 2nocA15 TYR 88 H 0.27 0.79 0.43 -0.55 8.29 9.23 2nocA15 TYR 88 HA 0.11 0.22 1.12 -0.75 4.56 5.26 2nocA15 TYR 88 HB2 0.18 -0.08 -0.01 -0.04 3.06 3.12 2nocA15 TYR 88 HB3 0.26 0.06 -0.02 -0.04 2.98 3.25 2nocA15 TYR 88 HD2 0.15 -0.02 -0.46 -0.04 7.15 6.78 2nocA15 TYR 88 HE2 0.16 0.02 -0.18 -0.04 6.85 6.80 2nocA15 LYS 89 H 0.22 0.83 0.44 -0.55 8.42 9.35 2nocA15 LYS 89 HA 0.16 -0.03 1.04 -0.75 4.32 4.73 2nocA15 LYS 89 HB2 0.06 0.00 0.09 -0.04 1.87 1.98 2nocA15 LYS 89 HB3 0.04 0.19 0.08 -0.04 1.79 2.06 2nocA15 LYS 89 HG2 0.06 -0.14 -0.22 -0.04 1.46 1.12 2nocA15 LYS 89 HG3 0.03 0.04 -0.08 -0.04 1.46 1.41 2nocA15 LYS 89 HD2 0.09 -0.11 0.04 -0.04 1.69 1.67 2nocA15 LYS 89 HD3 0.04 0.01 -0.43 -0.04 1.68 1.26 2nocA15 LYS 89 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 2nocA15 LYS 89 HE3 0.04 -0.03 0.10 -0.04 2.99 3.06 2nocA15 LYS 90 H -0.03 0.14 0.20 -0.55 8.42 8.18 2nocA15 LYS 90 HA -1.12 0.13 0.80 -0.75 4.32 3.38 2nocA15 LYS 90 HB2 -0.77 0.04 0.14 -0.04 1.87 1.24 2nocA15 LYS 90 HB3 -0.45 -0.06 0.09 -0.04 1.79 1.34 2nocA15 LYS 90 HG2 -0.12 -0.07 0.12 -0.04 1.46 1.36 2nocA15 LYS 90 HG3 -0.21 0.15 -0.15 -0.04 1.46 1.20 2nocA15 LYS 90 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.45 2nocA15 LYS 90 HD3 -0.08 -0.07 0.03 -0.04 1.68 1.52 2nocA15 LYS 90 HE2 -0.11 0.03 0.00 -0.04 2.99 2.87 2nocA15 LYS 90 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.85 2nocA15 LYS 91 H -0.20 0.26 0.25 -0.55 8.42 8.17 2nocA15 LYS 91 HA -0.04 0.21 0.75 -0.75 4.32 4.49 2nocA15 LYS 91 HB2 0.03 0.11 0.04 -0.04 1.87 2.01 2nocA15 LYS 91 HB3 -0.00 -0.23 0.14 -0.04 1.79 1.66 2nocA15 LYS 91 HG2 0.01 -0.00 -0.29 -0.04 1.46 1.14 2nocA15 LYS 91 HG3 0.02 0.11 -0.41 -0.04 1.46 1.13 2nocA15 LYS 91 HD2 0.04 0.19 -0.34 -0.04 1.69 1.55 2nocA15 LYS 91 HD3 -0.01 -0.04 -0.12 -0.04 1.68 1.47 2nocA15 LYS 91 HE2 -0.00 -0.09 -0.04 -0.04 2.99 2.82 2nocA15 LYS 91 HE3 0.02 0.01 -0.12 -0.04 2.99 2.85 2nocA15 LEU 92 H -0.01 0.15 0.15 -0.55 8.37 8.12 2nocA15 LEU 92 HA -0.03 0.26 0.73 -0.75 4.35 4.55 2nocA15 LEU 92 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 2nocA15 LEU 92 HB3 -0.04 0.04 0.03 -0.04 1.64 1.63 2nocA15 LEU 92 HG -0.02 -0.08 0.09 -0.04 1.64 1.59 2nocA15 LEU 92 HD13 -0.03 0.02 -0.21 -0.04 0.93 0.67 2nocA15 LEU 92 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2nocA15 GLU 93 H -0.02 0.02 -0.08 -0.55 8.60 7.98 2nocA15 GLU 93 HA -0.05 0.17 0.52 -0.75 4.29 4.18 2nocA15 GLU 93 HB2 -0.12 0.03 0.05 -0.04 2.09 2.00 2nocA15 GLU 93 HB3 -0.08 0.01 0.16 -0.04 1.99 2.05 2nocA15 GLU 93 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 2nocA15 GLU 93 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.24 2nocA15 HIS 94 H 0.06 0.06 -0.91 -0.55 8.41 7.08 2nocA15 HIS 94 HA -0.08 0.10 0.75 -0.75 4.63 4.65 2nocA15 HIS 94 HB2 -0.15 0.14 -0.09 -0.04 3.26 3.12 2nocA15 HIS 94 HB3 -0.30 -0.12 -0.08 -0.04 3.20 2.66 2nocA15 HIS 94 HD2 -0.16 0.06 -0.16 -0.04 6.97 6.67 2nocA15 HIS 94 HE1 0.24 -0.04 -0.02 -0.04 7.75 7.89 2nocA15 HIS 95 H 0.05 0.06 0.08 -0.55 8.41 8.06 2nocA15 HIS 95 HA 0.02 0.14 0.31 -0.75 4.63 4.34 2nocA15 HIS 95 HB2 -0.01 0.02 0.14 -0.04 3.26 3.38 2nocA15 HIS 95 HB3 0.02 -0.17 0.13 -0.04 3.20 3.14 2nocA15 HIS 95 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2nocA15 HIS 95 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2nocA15 HIS 96 H 0.08 -0.09 -0.03 -0.55 8.41 7.82 2nocA15 HIS 96 HA 0.00 0.15 0.30 -0.75 4.63 4.34 2nocA15 HIS 96 HB2 0.11 -0.07 -0.34 -0.04 3.26 2.92 2nocA15 HIS 96 HB3 0.11 0.06 -0.07 -0.04 3.20 3.26 2nocA15 HIS 96 HD2 -0.09 0.20 0.18 -0.04 6.97 7.22 2nocA15 HIS 96 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 2nocA15 HIS 97 H 0.23 -0.03 0.08 -0.55 8.41 8.15 2nocA15 HIS 97 HA 0.14 -0.02 0.37 -0.75 4.63 4.37 2nocA15 HIS 97 HB2 0.04 0.31 0.01 -0.04 3.26 3.58 2nocA15 HIS 97 HB3 0.07 -0.00 0.01 -0.04 3.20 3.23 2nocA15 HIS 97 HD2 0.11 -0.00 0.07 -0.04 6.97 7.10 2nocA15 HIS 97 HE1 0.16 0.02 -0.03 -0.04 7.75 7.86 2nocA15 HIS 98 H 0.24 0.21 0.11 -0.55 8.41 8.42 2nocA15 HIS 98 HA 0.12 0.12 0.57 -0.75 4.63 4.69 2nocA15 HIS 98 HB2 0.11 0.10 -0.16 -0.04 3.26 3.26 2nocA15 HIS 98 HB3 0.09 -0.04 -0.00 -0.04 3.20 3.21 2nocA15 HIS 98 HD2 0.02 0.00 -0.21 -0.04 6.97 6.73 2nocA15 HIS 98 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2nocA15 HIS 99 H -0.31 0.16 0.01 -0.55 8.41 7.72 2nocA15 HIS 99 HA -0.08 0.22 0.63 -0.75 4.63 4.65 2nocA15 HIS 99 HB2 -0.07 0.02 -0.20 -0.04 3.26 2.96 2nocA15 HIS 99 HB3 -0.10 0.04 0.01 -0.04 3.20 3.11 2nocA15 HIS 99 HD2 -0.03 0.02 0.05 -0.04 6.97 6.96 2nocA15 HIS 99 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69