============================================================================= 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 43.214 -13.405 -6.201 -99.200 -91.000 PHE 14 1.000 17.763 -27.178 -0.003 -99.200 -91.000 TYR 20 0.840 1.218 -12.763 -2.171 -99.200 -91.000 PHE 30 1.000 14.408 -0.132 1.714 -99.200 -91.000 TYR 37 0.840 13.556 -7.777 3.423 -99.200 -91.000 HIS 82 0.900 8.191 10.119 -12.368 -99.200 -91.000 TYR 88 0.840 15.081 -3.487 -2.110 -99.200 -91.000 HIS 94 0.900 15.070 -10.350 7.799 -99.200 -91.000 HIS 95 0.900 16.208 -18.175 8.110 -99.200 -91.000 HIS 96 0.900 10.596 -14.338 14.307 -99.200 -91.000 HIS 97 0.900 7.072 -9.262 9.743 -99.200 -91.000 HIS 98 0.900 6.465 -10.379 17.485 -99.200 -91.000 HIS 99 0.900 2.518 -14.475 14.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA19 MET 1 HA 0.01 -0.08 0.20 -0.75 4.52 3.89 2nocA19 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2nocA19 MET 1 HB3 0.00 -0.01 0.12 -0.04 2.03 2.10 2nocA19 MET 1 HG2 0.00 -0.01 -0.22 -0.04 2.63 2.36 2nocA19 MET 1 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.45 2nocA19 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2nocA19 LYS 2 H 0.02 0.16 0.07 -0.55 8.42 8.11 2nocA19 LYS 2 HA -0.01 0.18 0.94 -0.75 4.32 4.68 2nocA19 LYS 2 HB2 0.03 -0.04 0.10 -0.04 1.87 1.93 2nocA19 LYS 2 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 2nocA19 LYS 2 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.40 2nocA19 LYS 2 HG3 0.01 0.04 -0.37 -0.04 1.46 1.09 2nocA19 LYS 2 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2nocA19 LYS 2 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2nocA19 LYS 2 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2nocA19 LYS 2 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2nocA19 THR 3 H -0.03 0.34 0.15 -0.55 8.28 8.19 2nocA19 THR 3 HA 0.05 0.09 0.63 -0.75 4.39 4.40 2nocA19 THR 3 HB 0.04 0.10 -0.24 -0.04 4.32 4.18 2nocA19 THR 3 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 2nocA19 GLY 4 H 0.03 0.03 0.15 -0.55 8.43 8.09 2nocA19 GLY 4 HA2 -0.02 0.05 0.24 -0.51 4.01 3.78 2nocA19 GLY 4 HA3 -0.10 0.25 0.94 -0.51 4.01 4.59 2nocA19 TYR 5 H 0.15 0.03 0.14 -0.55 8.29 8.07 2nocA19 TYR 5 HA 0.00 0.12 0.86 -0.75 4.56 4.79 2nocA19 TYR 5 HB2 0.00 0.00 0.24 -0.04 3.06 3.26 2nocA19 TYR 5 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 2nocA19 TYR 5 HD2 0.00 -0.04 0.05 -0.04 7.15 7.12 2nocA19 TYR 5 HE2 0.00 0.05 -0.03 -0.04 6.85 6.83 2nocA19 LYS 6 H 0.03 0.23 0.11 -0.55 8.42 8.24 2nocA19 LYS 6 HA 0.05 0.21 0.69 -0.75 4.32 4.52 2nocA19 LYS 6 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2nocA19 LYS 6 HB3 0.03 0.03 -0.21 -0.04 1.79 1.59 2nocA19 LYS 6 HG2 -0.01 0.08 -0.21 -0.04 1.46 1.28 2nocA19 LYS 6 HG3 0.00 0.00 -0.10 -0.04 1.46 1.33 2nocA19 LYS 6 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 2nocA19 LYS 6 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 2nocA19 LYS 6 HE2 0.01 0.03 -0.16 -0.04 2.99 2.83 2nocA19 LYS 6 HE3 -0.01 -0.09 -0.17 -0.04 2.99 2.68 2nocA19 VAL 7 H 0.06 0.04 0.06 -0.55 8.24 7.85 2nocA19 VAL 7 HA 0.02 0.10 0.65 -0.75 4.13 4.14 2nocA19 VAL 7 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2nocA19 VAL 7 HG13 0.07 -0.01 0.11 -0.04 0.97 1.10 2nocA19 VAL 7 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2nocA19 MET 8 H 0.02 0.25 0.16 -0.55 8.47 8.34 2nocA19 MET 8 HA 0.02 0.10 0.60 -0.75 4.52 4.48 2nocA19 MET 8 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 2nocA19 MET 8 HB3 0.02 0.07 -0.14 -0.04 2.03 1.94 2nocA19 MET 8 HG2 0.02 0.11 -0.03 -0.04 2.63 2.69 2nocA19 MET 8 HG3 0.01 -0.03 0.12 -0.04 2.56 2.63 2nocA19 MET 8 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2nocA19 LEU 9 H 0.01 0.32 0.17 -0.55 8.37 8.33 2nocA19 LEU 9 HA 0.01 0.11 0.52 -0.75 4.35 4.24 2nocA19 LEU 9 HB2 0.01 -0.12 0.12 -0.04 1.64 1.60 2nocA19 LEU 9 HB3 0.01 0.16 0.01 -0.04 1.64 1.78 2nocA19 LEU 9 HG 0.01 -0.13 -0.34 -0.04 1.64 1.14 2nocA19 LEU 9 HD13 0.01 0.01 -0.20 -0.04 0.93 0.72 2nocA19 LEU 9 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2nocA19 GLY 10 H 0.01 0.08 0.08 -0.55 8.43 8.05 2nocA19 GLY 10 HA2 0.01 -0.08 0.44 -0.51 4.01 3.87 2nocA19 GLY 10 HA3 0.01 0.19 0.61 -0.51 4.01 4.30 2nocA19 ALA 11 H 0.01 0.00 0.17 -0.55 8.40 8.04 2nocA19 ALA 11 HA -0.02 0.17 0.44 -0.75 4.34 4.18 2nocA19 ALA 11 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 2nocA19 LEU 12 H 0.00 0.03 0.13 -0.55 8.37 7.98 2nocA19 LEU 12 HA 0.01 0.22 0.98 -0.75 4.35 4.81 2nocA19 LEU 12 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 2nocA19 LEU 12 HB3 0.06 0.00 0.19 -0.04 1.64 1.85 2nocA19 LEU 12 HG 0.26 0.05 0.02 -0.04 1.64 1.93 2nocA19 LEU 12 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 2nocA19 LEU 12 HD23 0.21 0.01 -0.20 -0.04 0.89 0.87 2nocA19 ALA 13 H -0.37 0.28 0.03 -0.55 8.40 7.80 2nocA19 ALA 13 HA -0.03 0.11 0.65 -0.75 4.34 4.31 2nocA19 ALA 13 HB3 -0.12 0.02 -0.09 -0.04 1.41 1.18 2nocA19 PHE 14 H 0.13 0.24 0.04 -0.55 8.34 8.20 2nocA19 PHE 14 HA 0.03 0.16 0.83 -0.75 4.62 4.89 2nocA19 PHE 14 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 2nocA19 PHE 14 HB3 0.03 0.03 -0.00 -0.04 3.06 3.08 2nocA19 PHE 14 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 2nocA19 PHE 14 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2nocA19 PHE 14 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2nocA19 VAL 15 H 0.11 0.26 0.15 -0.55 8.24 8.21 2nocA19 VAL 15 HA 0.19 0.18 0.86 -0.75 4.13 4.60 2nocA19 VAL 15 HB 0.15 0.01 0.03 -0.04 2.12 2.28 2nocA19 VAL 15 HG13 0.10 0.02 -0.16 -0.04 0.97 0.89 2nocA19 VAL 15 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 2nocA19 VAL 16 H 0.15 0.21 0.03 -0.55 8.24 8.07 2nocA19 VAL 16 HA 0.07 0.17 0.78 -0.75 4.13 4.40 2nocA19 VAL 16 HB 0.07 -0.01 0.19 -0.04 2.12 2.32 2nocA19 VAL 16 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 2nocA19 VAL 16 HG23 0.07 0.01 -0.19 -0.04 0.95 0.80 2nocA19 THR 17 H 0.06 0.25 -0.16 -0.55 8.28 7.89 2nocA19 THR 17 HA 0.08 0.08 0.54 -0.75 4.39 4.33 2nocA19 THR 17 HB 0.07 0.13 0.14 -0.04 4.32 4.62 2nocA19 THR 17 HG23 0.11 -0.03 -0.05 -0.04 1.22 1.21 2nocA19 ASN 18 H 0.05 0.16 0.05 -0.55 8.53 8.24 2nocA19 ASN 18 HA 0.04 0.22 0.90 -0.75 4.76 5.16 2nocA19 ASN 18 HB2 0.06 0.06 -0.04 -0.04 2.88 2.93 2nocA19 ASN 18 HB3 0.04 0.00 -0.02 -0.04 2.79 2.78 2nocA19 ASN 18 HD21 0.04 0.02 -0.17 -0.04 7.03 6.88 2nocA19 ASN 18 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 2nocA19 VAL 19 H 0.03 0.29 0.13 -0.55 8.24 8.14 2nocA19 VAL 19 HA 0.03 0.13 0.89 -0.75 4.13 4.42 2nocA19 VAL 19 HB -0.01 0.00 0.12 -0.04 2.12 2.19 2nocA19 VAL 19 HG13 -0.11 -0.04 -0.03 -0.04 0.97 0.75 2nocA19 VAL 19 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 2nocA19 TYR 20 H 0.11 0.17 -0.00 -0.55 8.29 8.02 2nocA19 TYR 20 HA -0.01 0.27 0.79 -0.75 4.56 4.86 2nocA19 TYR 20 HB2 -0.01 -0.05 -0.05 -0.04 3.06 2.90 2nocA19 TYR 20 HB3 -0.01 -0.02 0.13 -0.04 2.98 3.04 2nocA19 TYR 20 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.08 2nocA19 TYR 20 HE2 -0.00 -0.03 -0.00 -0.04 6.85 6.78 2nocA19 ALA 21 H -0.03 0.17 -0.45 -0.55 8.40 7.55 2nocA19 ALA 21 HA -0.01 0.14 0.89 -0.75 4.34 4.60 2nocA19 ALA 21 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 2nocA19 ALA 22 H -0.05 0.09 0.07 -0.55 8.40 7.96 2nocA19 ALA 22 HA -0.01 0.18 0.23 -0.75 4.34 3.98 2nocA19 ALA 22 HB3 -0.03 -0.03 -0.09 -0.04 1.41 1.23 2nocA19 GLU 23 H 0.02 0.69 0.30 -0.55 8.60 9.07 2nocA19 GLU 23 HA 0.02 0.13 0.89 -0.75 4.29 4.57 2nocA19 GLU 23 HB2 0.02 0.09 -0.03 -0.04 2.09 2.13 2nocA19 GLU 23 HB3 0.08 0.04 0.10 -0.04 1.99 2.16 2nocA19 GLU 23 HG2 0.08 0.07 -0.06 -0.04 2.34 2.39 2nocA19 GLU 23 HG3 0.07 -0.05 0.10 -0.04 2.34 2.41 2nocA19 ILE 24 H 0.01 0.16 0.16 -0.55 8.25 8.04 2nocA19 ILE 24 HA -0.05 0.21 0.91 -0.75 4.18 4.49 2nocA19 ILE 24 HB -0.01 -0.02 0.14 -0.04 1.89 1.95 2nocA19 ILE 24 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.37 2nocA19 ILE 24 HG13 -0.02 -0.02 -0.01 -0.04 1.21 1.12 2nocA19 ILE 24 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.72 2nocA19 ILE 24 HD13 -0.05 0.03 -0.06 -0.04 0.88 0.75 2nocA19 MET 25 H -0.09 0.24 0.19 -0.55 8.47 8.26 2nocA19 MET 25 HA -0.00 0.18 0.92 -0.75 4.52 4.86 2nocA19 MET 25 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 2nocA19 MET 25 HB3 0.04 -0.01 -0.08 -0.04 2.03 1.94 2nocA19 MET 25 HG2 -0.08 0.03 -0.14 -0.04 2.63 2.40 2nocA19 MET 25 HG3 -0.01 -0.03 -0.06 -0.04 2.56 2.43 2nocA19 MET 25 HE3 0.13 0.01 -0.11 -0.04 2.10 2.09 2nocA19 LYS 26 H 0.00 0.14 0.13 -0.55 8.42 8.14 2nocA19 LYS 26 HA -0.02 0.15 0.49 -0.75 4.32 4.19 2nocA19 LYS 26 HB2 0.00 -0.11 0.10 -0.04 1.87 1.82 2nocA19 LYS 26 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 2nocA19 LYS 26 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 2nocA19 LYS 26 HG3 -0.00 0.03 0.11 -0.04 1.46 1.56 2nocA19 LYS 26 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2nocA19 LYS 26 HD3 -0.00 0.08 0.04 -0.04 1.68 1.75 2nocA19 LYS 26 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 2nocA19 LYS 26 HE3 -0.00 -0.15 0.05 -0.04 2.99 2.85 2nocA19 LYS 27 H -0.00 0.19 0.18 -0.55 8.42 8.23 2nocA19 LYS 27 HA 0.05 0.15 0.29 -0.75 4.32 4.06 2nocA19 LYS 27 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2nocA19 LYS 27 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 2nocA19 LYS 27 HG2 0.01 0.04 -0.01 -0.04 1.46 1.47 2nocA19 LYS 27 HG3 0.03 0.01 -0.20 -0.04 1.46 1.26 2nocA19 LYS 27 HD2 0.10 -0.04 0.07 -0.04 1.69 1.77 2nocA19 LYS 27 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2nocA19 LYS 27 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 2nocA19 LYS 27 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2nocA19 THR 28 H 0.01 0.08 -0.07 -0.55 8.28 7.76 2nocA19 THR 28 HA 0.00 0.15 0.40 -0.75 4.39 4.18 2nocA19 THR 28 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2nocA19 THR 28 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 2nocA19 ASP 29 H 0.01 -0.02 -0.31 -0.55 8.40 7.54 2nocA19 ASP 29 HA -0.02 0.12 0.39 -0.75 4.63 4.36 2nocA19 ASP 29 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 2nocA19 ASP 29 HB3 0.00 -0.04 0.09 -0.04 2.70 2.71 2nocA19 PHE 30 H 0.08 0.72 -0.25 -0.55 8.34 8.34 2nocA19 PHE 30 HA -0.25 0.02 0.27 -0.75 4.62 3.90 2nocA19 PHE 30 HB2 -0.15 -0.03 -0.12 -0.04 3.15 2.82 2nocA19 PHE 30 HB3 -0.12 0.09 0.02 -0.04 3.06 3.01 2nocA19 PHE 30 HD2 -0.23 -0.00 -0.13 -0.04 7.28 6.88 2nocA19 PHE 30 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.87 2nocA19 PHE 30 HZ -0.34 0.01 -0.18 -0.04 7.32 6.77 2nocA19 ASP 31 H -0.04 0.45 -0.22 -0.55 8.40 8.04 2nocA19 ASP 31 HA -0.50 0.06 0.36 -0.75 4.63 3.80 2nocA19 ASP 31 HB2 -0.10 -0.02 0.07 -0.04 2.71 2.62 2nocA19 ASP 31 HB3 -0.03 0.12 0.14 -0.04 2.70 2.89 2nocA19 LYS 32 H -0.13 0.30 -0.40 -0.55 8.42 7.64 2nocA19 LYS 32 HA -0.08 0.08 0.55 -0.75 4.32 4.11 2nocA19 LYS 32 HB2 -0.06 0.09 0.22 -0.04 1.87 2.08 2nocA19 LYS 32 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 2nocA19 LYS 32 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 2nocA19 LYS 32 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2nocA19 LYS 32 HD2 -0.05 -0.01 -0.16 -0.04 1.69 1.43 2nocA19 LYS 32 HD3 -0.05 0.33 0.08 -0.04 1.68 2.00 2nocA19 LYS 32 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2nocA19 LYS 32 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2nocA19 VAL 33 H -0.21 0.69 -0.01 -0.55 8.24 8.16 2nocA19 VAL 33 HA -0.06 0.08 0.45 -0.75 4.13 3.85 2nocA19 VAL 33 HB -0.44 -0.02 -0.00 -0.04 2.12 1.62 2nocA19 VAL 33 HG13 -0.07 0.04 -0.01 -0.04 0.97 0.89 2nocA19 VAL 33 HG23 -0.51 0.02 -0.10 -0.04 0.95 0.32 2nocA19 ALA 34 H -0.47 0.40 -0.47 -0.55 8.40 7.31 2nocA19 ALA 34 HA -0.48 -0.03 0.30 -0.75 4.34 3.37 2nocA19 ALA 34 HB3 -0.76 0.06 0.01 -0.04 1.41 0.67 2nocA19 SER 35 H -0.13 0.28 -0.64 -0.55 8.46 7.43 2nocA19 SER 35 HA -0.01 0.08 0.58 -0.75 4.49 4.39 2nocA19 SER 35 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2nocA19 SER 35 HB3 -0.01 0.16 0.12 -0.04 3.93 4.15 2nocA19 GLU 36 H 0.05 0.30 -0.33 -0.55 8.60 8.07 2nocA19 GLU 36 HA 0.07 0.11 0.67 -0.75 4.29 4.39 2nocA19 GLU 36 HB2 0.23 0.01 0.04 -0.04 2.09 2.33 2nocA19 GLU 36 HB3 0.18 -0.03 -0.14 -0.04 1.99 1.96 2nocA19 GLU 36 HG2 0.09 0.01 -0.14 -0.04 2.34 2.26 2nocA19 GLU 36 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 2nocA19 TYR 37 H 0.16 0.28 -0.57 -0.55 8.29 7.61 2nocA19 TYR 37 HA 0.03 0.04 0.94 -0.75 4.56 4.81 2nocA19 TYR 37 HB2 -0.08 0.00 -0.11 -0.04 3.06 2.83 2nocA19 TYR 37 HB3 0.21 -0.09 -0.12 -0.04 2.98 2.94 2nocA19 TYR 37 HD2 -0.04 -0.01 -0.57 -0.04 7.15 6.49 2nocA19 TYR 37 HE2 -0.45 -0.04 -0.15 -0.04 6.85 6.16 2nocA19 THR 38 H 0.18 0.72 0.29 -0.55 8.28 8.92 2nocA19 THR 38 HA 0.08 0.20 0.97 -0.75 4.39 4.89 2nocA19 THR 38 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 2nocA19 THR 38 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 2nocA19 LYS 39 H -0.18 0.21 0.14 -0.55 8.42 8.05 2nocA19 LYS 39 HA -0.71 0.19 0.86 -0.75 4.32 3.91 2nocA19 LYS 39 HB2 -1.16 0.01 0.10 -0.04 1.87 0.78 2nocA19 LYS 39 HB3 -0.29 0.00 0.21 -0.04 1.79 1.68 2nocA19 LYS 39 HG2 -0.21 -0.07 -0.19 -0.04 1.46 0.96 2nocA19 LYS 39 HG3 -0.39 0.16 0.08 -0.04 1.46 1.26 2nocA19 LYS 39 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 2nocA19 LYS 39 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.55 2nocA19 LYS 39 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2nocA19 LYS 39 HE3 -0.06 -0.04 -0.11 -0.04 2.99 2.75 2nocA19 ILE 40 H -0.15 0.26 0.29 -0.55 8.25 8.10 2nocA19 ILE 40 HA -0.07 0.11 0.52 -0.75 4.18 3.99 2nocA19 ILE 40 HB -0.04 0.01 0.07 -0.04 1.89 1.89 2nocA19 ILE 40 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 2nocA19 ILE 40 HG13 -0.05 0.02 -0.19 -0.04 1.21 0.96 2nocA19 ILE 40 HG23 -0.03 0.03 -0.01 -0.04 0.93 0.87 2nocA19 ILE 40 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.59 2nocA19 GLY 41 H -0.13 0.12 -0.11 -0.55 8.43 7.76 2nocA19 GLY 41 HA2 -0.06 0.01 0.22 -0.51 4.01 3.68 2nocA19 GLY 41 HA3 -0.04 0.23 0.78 -0.51 4.01 4.47 2nocA19 THR 42 H -0.02 0.16 0.19 -0.55 8.28 8.06 2nocA19 THR 42 HA -0.00 0.15 1.12 -0.75 4.39 4.90 2nocA19 THR 42 HB 0.01 0.01 0.04 -0.04 4.32 4.33 2nocA19 THR 42 HG23 0.02 0.03 0.10 -0.04 1.22 1.33 2nocA19 ILE 43 H 0.01 0.58 0.40 -0.55 8.25 8.69 2nocA19 ILE 43 HA 0.00 0.24 0.92 -0.75 4.18 4.58 2nocA19 ILE 43 HB 0.00 0.01 0.08 -0.04 1.89 1.94 2nocA19 ILE 43 HG12 0.00 0.14 0.05 -0.04 1.49 1.64 2nocA19 ILE 43 HG13 -0.00 -0.12 -0.20 -0.04 1.21 0.85 2nocA19 ILE 43 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 2nocA19 ILE 43 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2nocA19 SER 44 H 0.01 0.28 0.18 -0.55 8.46 8.38 2nocA19 SER 44 HA 0.03 0.08 0.51 -0.75 4.49 4.36 2nocA19 SER 44 HB2 0.05 -0.02 -0.27 -0.04 3.95 3.68 2nocA19 SER 44 HB3 0.03 -0.05 -0.10 -0.04 3.93 3.78 2nocA19 THR 45 H 0.04 0.69 0.28 -0.55 8.28 8.74 2nocA19 THR 45 HA 0.01 0.15 0.95 -0.75 4.39 4.75 2nocA19 THR 45 HB 0.00 -0.07 -0.13 -0.04 4.32 4.08 2nocA19 THR 45 HG23 -0.01 -0.03 -0.24 -0.04 1.22 0.90 2nocA19 THR 46 H 0.01 0.26 0.06 -0.55 8.28 8.06 2nocA19 THR 46 HA 0.02 0.16 0.97 -0.75 4.39 4.79 2nocA19 THR 46 HB 0.01 0.01 0.15 -0.04 4.32 4.45 2nocA19 THR 46 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2nocA19 GLY 47 H 0.01 0.11 0.08 -0.55 8.43 8.08 2nocA19 GLY 47 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 2nocA19 GLY 47 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 2nocA19 GLU 48 H 0.01 -0.02 0.01 -0.55 8.60 8.06 2nocA19 GLU 48 HA 0.00 0.08 0.36 -0.75 4.29 3.97 2nocA19 GLU 48 HB2 0.00 0.18 0.01 -0.04 2.09 2.24 2nocA19 GLU 48 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2nocA19 GLU 48 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 2nocA19 GLU 48 HG3 0.01 -0.19 -0.11 -0.04 2.34 2.01 2nocA19 MET 49 H -0.00 0.06 -0.01 -0.55 8.47 7.97 2nocA19 MET 49 HA -0.00 0.27 0.83 -0.75 4.52 4.87 2nocA19 MET 49 HB2 -0.00 -0.05 -0.11 -0.04 2.15 1.95 2nocA19 MET 49 HB3 -0.00 -0.11 0.05 -0.04 2.03 1.92 2nocA19 MET 49 HG2 -0.00 -0.05 -0.52 -0.04 2.63 2.02 2nocA19 MET 49 HG3 -0.00 0.00 -0.17 -0.04 2.56 2.35 2nocA19 MET 49 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 2nocA19 SER 50 H -0.01 0.12 0.11 -0.55 8.46 8.14 2nocA19 SER 50 HA -0.01 0.23 0.50 -0.75 4.49 4.46 2nocA19 SER 50 HB2 -0.01 -0.14 0.13 -0.04 3.95 3.90 2nocA19 SER 50 HB3 -0.01 0.03 0.11 -0.04 3.93 4.03 2nocA19 PRO 51 HA -0.02 0.11 0.32 -0.51 4.44 4.33 2nocA19 PRO 51 HB2 -0.02 0.04 0.01 -0.04 2.28 2.28 2nocA19 PRO 51 HB3 -0.02 0.09 0.15 -0.04 2.02 2.20 2nocA19 PRO 51 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.08 2nocA19 PRO 51 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2nocA19 PRO 51 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2nocA19 PRO 51 HD3 -0.01 0.30 0.23 -0.04 3.65 4.13 2nocA19 LEU 52 H -0.01 0.16 -0.14 -0.55 8.37 7.82 2nocA19 LEU 52 HA -0.02 0.13 0.47 -0.75 4.35 4.18 2nocA19 LEU 52 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2nocA19 LEU 52 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 2nocA19 LEU 52 HG -0.01 -0.05 0.04 -0.04 1.64 1.59 2nocA19 LEU 52 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2nocA19 LEU 52 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2nocA19 ASP 53 H -0.01 0.08 -0.29 -0.55 8.40 7.63 2nocA19 ASP 53 HA -0.01 0.10 0.33 -0.75 4.63 4.30 2nocA19 ASP 53 HB2 -0.01 0.00 0.08 -0.04 2.71 2.75 2nocA19 ASP 53 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2nocA19 ALA 54 H -0.01 0.74 -0.18 -0.55 8.40 8.40 2nocA19 ALA 54 HA -0.01 0.06 0.33 -0.75 4.34 3.97 2nocA19 ALA 54 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.26 2nocA19 ARG 55 H -0.02 0.33 -0.45 -0.55 8.46 7.76 2nocA19 ARG 55 HA -0.02 0.03 0.42 -0.75 4.34 4.01 2nocA19 ARG 55 HB2 -0.02 0.16 0.23 -0.04 1.90 2.22 2nocA19 ARG 55 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.71 2nocA19 ARG 55 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2nocA19 ARG 55 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 2nocA19 ARG 55 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 2nocA19 ARG 55 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2nocA19 GLU 56 H -0.01 0.57 -0.09 -0.55 8.60 8.52 2nocA19 GLU 56 HA -0.01 0.03 0.36 -0.75 4.29 3.92 2nocA19 GLU 56 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 2nocA19 GLU 56 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2nocA19 GLU 56 HG2 -0.01 0.35 0.11 -0.04 2.34 2.76 2nocA19 GLU 56 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2nocA19 ASP 57 H -0.01 0.40 -0.42 -0.55 8.40 7.83 2nocA19 ASP 57 HA -0.00 0.05 0.41 -0.75 4.63 4.34 2nocA19 ASP 57 HB2 -0.00 0.06 0.06 -0.04 2.71 2.79 2nocA19 ASP 57 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 2nocA19 LEU 58 H -0.01 0.42 -0.28 -0.55 8.37 7.95 2nocA19 LEU 58 HA -0.01 0.04 0.43 -0.75 4.35 4.06 2nocA19 LEU 58 HB2 -0.02 0.18 0.12 -0.04 1.64 1.89 2nocA19 LEU 58 HB3 -0.01 -0.08 -0.13 -0.04 1.64 1.38 2nocA19 LEU 58 HG -0.01 0.31 -0.04 -0.04 1.64 1.86 2nocA19 LEU 58 HD13 -0.02 -0.05 -0.31 -0.04 0.93 0.51 2nocA19 LEU 58 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 2nocA19 ILE 59 H -0.01 0.50 -0.30 -0.55 8.25 7.89 2nocA19 ILE 59 HA -0.02 -0.01 0.28 -0.75 4.18 3.68 2nocA19 ILE 59 HB -0.01 0.15 0.12 -0.04 1.89 2.11 2nocA19 ILE 59 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.28 2nocA19 ILE 59 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 2nocA19 ILE 59 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2nocA19 ILE 59 HD13 -0.02 -0.04 -0.24 -0.04 0.88 0.54 2nocA19 LYS 60 H -0.01 0.53 -0.17 -0.55 8.42 8.22 2nocA19 LYS 60 HA -0.00 0.04 0.48 -0.75 4.32 4.09 2nocA19 LYS 60 HB2 -0.00 0.12 0.23 -0.04 1.87 2.18 2nocA19 LYS 60 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 2nocA19 LYS 60 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2nocA19 LYS 60 HG3 -0.00 0.21 0.08 -0.04 1.46 1.70 2nocA19 LYS 60 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2nocA19 LYS 60 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 2nocA19 LYS 60 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2nocA19 LYS 60 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2nocA19 LYS 61 H -0.01 0.67 -0.11 -0.55 8.42 8.42 2nocA19 LYS 61 HA -0.00 0.03 0.25 -0.75 4.32 3.85 2nocA19 LYS 61 HB2 -0.00 0.25 0.17 -0.04 1.87 2.24 2nocA19 LYS 61 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.71 2nocA19 LYS 61 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 2nocA19 LYS 61 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2nocA19 LYS 61 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2nocA19 LYS 61 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2nocA19 LYS 61 HE2 -0.00 0.06 -0.08 -0.04 2.99 2.93 2nocA19 LYS 61 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2nocA19 ALA 62 H -0.02 0.65 -0.20 -0.55 8.40 8.29 2nocA19 ALA 62 HA -0.03 0.05 0.46 -0.75 4.34 4.07 2nocA19 ALA 62 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.34 2nocA19 ASP 63 H -0.04 0.47 -0.31 -0.55 8.40 7.98 2nocA19 ASP 63 HA -0.12 0.01 0.46 -0.75 4.63 4.22 2nocA19 ASP 63 HB2 -0.03 0.06 0.20 -0.04 2.71 2.90 2nocA19 ASP 63 HB3 -0.02 0.21 0.27 -0.04 2.70 3.11 2nocA19 GLU 64 H -0.03 0.62 -0.07 -0.55 8.60 8.58 2nocA19 GLU 64 HA 0.07 0.03 0.40 -0.75 4.29 4.04 2nocA19 GLU 64 HB2 0.01 0.06 0.14 -0.04 2.09 2.25 2nocA19 GLU 64 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 2nocA19 GLU 64 HG2 0.02 0.22 0.00 -0.04 2.34 2.55 2nocA19 GLU 64 HG3 0.03 -0.09 -0.09 -0.04 2.34 2.14 2nocA19 LYS 65 H -0.06 0.41 -0.38 -0.55 8.42 7.84 2nocA19 LYS 65 HA -0.02 0.01 0.42 -0.75 4.32 3.98 2nocA19 LYS 65 HB2 -0.04 0.10 0.19 -0.04 1.87 2.08 2nocA19 LYS 65 HB3 -0.05 -0.04 -0.14 -0.04 1.79 1.52 2nocA19 LYS 65 HG2 -0.02 -0.07 -0.07 -0.04 1.46 1.26 2nocA19 LYS 65 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2nocA19 LYS 65 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 2nocA19 LYS 65 HD3 -0.01 0.10 -0.04 -0.04 1.68 1.69 2nocA19 LYS 65 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2nocA19 LYS 65 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2nocA19 GLY 66 H -0.28 0.22 -0.69 -0.55 8.43 7.14 2nocA19 GLY 66 HA2 -0.75 0.07 0.26 -0.51 4.01 3.07 2nocA19 GLY 66 HA3 -0.22 0.09 0.74 -0.51 4.01 4.11 2nocA19 ALA 67 H -0.17 0.29 0.10 -0.55 8.40 8.07 2nocA19 ALA 67 HA -0.01 0.10 0.73 -0.75 4.34 4.40 2nocA19 ALA 67 HB3 -0.00 -0.00 -0.13 -0.04 1.41 1.24 2nocA19 ASP 68 H 0.10 0.43 0.49 -0.55 8.40 8.87 2nocA19 ASP 68 HA 0.02 0.21 0.62 -0.75 4.63 4.72 2nocA19 ASP 68 HB2 0.03 -0.10 0.22 -0.04 2.71 2.81 2nocA19 ASP 68 HB3 0.35 -0.01 0.10 -0.04 2.70 3.11 2nocA19 VAL 69 H 0.22 0.48 0.27 -0.55 8.24 8.66 2nocA19 VAL 69 HA 0.05 0.38 1.03 -0.75 4.13 4.84 2nocA19 VAL 69 HB 0.12 -0.05 0.00 -0.04 2.12 2.15 2nocA19 VAL 69 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2nocA19 VAL 69 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 2nocA19 VAL 70 H -0.02 0.64 0.26 -0.55 8.24 8.56 2nocA19 VAL 70 HA 0.01 0.16 0.98 -0.75 4.13 4.53 2nocA19 VAL 70 HB -0.03 -0.04 -0.15 -0.04 2.12 1.86 2nocA19 VAL 70 HG13 -0.00 0.00 -0.32 -0.04 0.97 0.61 2nocA19 VAL 70 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 2nocA19 VAL 71 H -0.07 0.52 0.18 -0.55 8.24 8.32 2nocA19 VAL 71 HA -0.21 0.13 0.90 -0.75 4.13 4.20 2nocA19 VAL 71 HB -0.25 0.08 0.16 -0.04 2.12 2.07 2nocA19 VAL 71 HG13 -0.24 -0.02 -0.20 -0.04 0.97 0.47 2nocA19 VAL 71 HG23 -1.21 0.00 -0.22 -0.04 0.95 -0.52 2nocA19 LEU 72 H -0.10 0.22 0.04 -0.55 8.37 7.98 2nocA19 LEU 72 HA -0.05 0.08 0.70 -0.75 4.35 4.33 2nocA19 LEU 72 HB2 -0.05 0.02 0.18 -0.04 1.64 1.74 2nocA19 LEU 72 HB3 -0.04 0.02 0.04 -0.04 1.64 1.61 2nocA19 LEU 72 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 2nocA19 LEU 72 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 2nocA19 LEU 72 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 2nocA19 THR 73 H -0.03 0.18 0.18 -0.55 8.28 8.06 2nocA19 THR 73 HA -0.03 0.10 0.56 -0.75 4.39 4.27 2nocA19 THR 73 HB 0.01 0.08 -0.06 -0.04 4.32 4.31 2nocA19 THR 73 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 2nocA19 SER 74 H -0.03 0.18 -0.12 -0.55 8.46 7.95 2nocA19 SER 74 HA -0.08 -0.31 0.43 -0.75 4.49 3.77 2nocA19 SER 74 HB2 -0.05 0.23 -0.40 -0.04 3.95 3.68 2nocA19 SER 74 HB3 -0.07 -0.17 0.11 -0.04 3.93 3.76 2nocA19 GLY 75 H -0.12 0.17 0.10 -0.55 8.43 8.04 2nocA19 GLY 75 HA2 -0.12 0.25 0.89 -0.51 4.01 4.52 2nocA19 GLY 75 HA3 -0.26 -0.06 0.32 -0.51 4.01 3.51 2nocA19 GLN 76 H -0.03 0.27 0.06 -0.55 8.47 8.23 2nocA19 GLN 76 HA -0.03 0.11 0.42 -0.75 4.36 4.11 2nocA19 GLN 76 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 2nocA19 GLN 76 HB3 -0.00 0.00 0.03 -0.04 2.02 2.01 2nocA19 GLN 76 HG2 -0.00 0.03 0.02 -0.04 2.40 2.40 2nocA19 GLN 76 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.38 2nocA19 GLN 76 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 2nocA19 GLN 76 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 2nocA19 THR 77 H -0.02 0.03 -0.49 -0.55 8.28 7.25 2nocA19 THR 77 HA -0.01 0.16 0.61 -0.75 4.39 4.39 2nocA19 THR 77 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 2nocA19 THR 77 HG23 0.01 0.02 -0.03 -0.04 1.22 1.19 2nocA19 GLU 78 H -0.02 0.54 -0.09 -0.55 8.60 8.49 2nocA19 GLU 78 HA -0.03 0.06 0.31 -0.75 4.29 3.87 2nocA19 GLU 78 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 2nocA19 GLU 78 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.02 2nocA19 GLU 78 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 2nocA19 GLU 78 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.32 2nocA19 ASN 79 H -0.01 0.07 -0.31 -0.55 8.53 7.74 2nocA19 ASN 79 HA -0.01 0.07 0.33 -0.75 4.76 4.40 2nocA19 ASN 79 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.89 2nocA19 ASN 79 HB3 -0.00 0.00 -0.02 -0.04 2.79 2.73 2nocA19 ASN 79 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 2nocA19 ASN 79 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2nocA19 LYS 80 H -0.01 0.41 -0.45 -0.55 8.42 7.82 2nocA19 LYS 80 HA 0.01 0.22 0.80 -0.75 4.32 4.59 2nocA19 LYS 80 HB2 0.03 0.01 0.14 -0.04 1.87 2.00 2nocA19 LYS 80 HB3 0.01 0.02 -0.15 -0.04 1.79 1.64 2nocA19 LYS 80 HG2 0.01 -0.10 -0.05 -0.04 1.46 1.27 2nocA19 LYS 80 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 2nocA19 LYS 80 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 2nocA19 LYS 80 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2nocA19 LYS 80 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 2nocA19 LYS 80 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 2nocA19 ILE 81 H -0.02 0.31 -0.13 -0.55 8.25 7.87 2nocA19 ILE 81 HA -0.11 -0.08 0.36 -0.75 4.18 3.60 2nocA19 ILE 81 HB -0.11 -0.21 0.03 -0.04 1.89 1.56 2nocA19 ILE 81 HG12 -0.03 0.30 0.15 -0.04 1.49 1.87 2nocA19 ILE 81 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.20 2nocA19 ILE 81 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.79 2nocA19 ILE 81 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 2nocA19 HIS 82 H -0.28 0.12 0.23 -0.55 8.41 7.94 2nocA19 HIS 82 HA -0.00 0.22 0.91 -0.75 4.63 5.00 2nocA19 HIS 82 HB2 -0.00 0.04 0.17 -0.04 3.26 3.42 2nocA19 HIS 82 HB3 -0.00 0.04 0.14 -0.04 3.20 3.34 2nocA19 HIS 82 HD2 -0.00 0.18 -0.23 -0.04 6.97 6.87 2nocA19 HIS 82 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 2nocA19 GLY 83 H -0.30 -0.10 -0.14 -0.55 8.43 7.34 2nocA19 GLY 83 HA2 -0.13 -0.10 0.33 -0.51 4.01 3.60 2nocA19 GLY 83 HA3 -0.04 0.10 0.32 -0.51 4.01 3.88 2nocA19 THR 84 H -0.07 0.11 0.17 -0.55 8.28 7.94 2nocA19 THR 84 HA 0.03 0.40 0.75 -0.75 4.39 4.82 2nocA19 THR 84 HB 0.02 -0.14 -0.05 -0.04 4.32 4.10 2nocA19 THR 84 HG23 0.10 0.05 0.09 -0.04 1.22 1.41 2nocA19 ALA 85 H 0.01 0.71 0.31 -0.55 8.40 8.88 2nocA19 ALA 85 HA -0.01 -0.17 0.62 -0.75 4.34 4.01 2nocA19 ALA 85 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 2nocA19 ASP 86 H -0.01 0.73 0.39 -0.55 8.40 8.96 2nocA19 ASP 86 HA 0.04 0.18 1.13 -0.75 4.63 5.22 2nocA19 ASP 86 HB2 0.06 -0.08 0.07 -0.04 2.71 2.72 2nocA19 ASP 86 HB3 0.14 -0.01 0.12 -0.04 2.70 2.91 2nocA19 ILE 87 H 0.03 0.38 0.32 -0.55 8.25 8.44 2nocA19 ILE 87 HA 0.15 0.18 1.09 -0.75 4.18 4.86 2nocA19 ILE 87 HB 0.05 0.09 0.05 -0.04 1.89 2.03 2nocA19 ILE 87 HG12 -0.01 0.08 0.09 -0.04 1.49 1.61 2nocA19 ILE 87 HG13 -0.02 -0.07 -0.11 -0.04 1.21 0.97 2nocA19 ILE 87 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.65 2nocA19 ILE 87 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 2nocA19 TYR 88 H 0.28 0.72 0.39 -0.55 8.29 9.14 2nocA19 TYR 88 HA 0.10 0.19 0.96 -0.75 4.56 5.06 2nocA19 TYR 88 HB2 0.25 -0.04 -0.05 -0.04 3.06 3.18 2nocA19 TYR 88 HB3 0.30 0.02 -0.16 -0.04 2.98 3.10 2nocA19 TYR 88 HD2 0.18 -0.06 -0.58 -0.04 7.15 6.65 2nocA19 TYR 88 HE2 0.13 0.04 -0.14 -0.04 6.85 6.85 2nocA19 LYS 89 H 0.13 0.83 0.42 -0.55 8.42 9.24 2nocA19 LYS 89 HA 0.08 -0.10 1.15 -0.75 4.32 4.70 2nocA19 LYS 89 HB2 -0.03 0.11 0.21 -0.04 1.87 2.13 2nocA19 LYS 89 HB3 -0.00 0.05 0.12 -0.04 1.79 1.93 2nocA19 LYS 89 HG2 -0.01 0.05 0.14 -0.04 1.46 1.60 2nocA19 LYS 89 HG3 -0.04 0.03 -0.20 -0.04 1.46 1.21 2nocA19 LYS 89 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2nocA19 LYS 89 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2nocA19 LYS 89 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2nocA19 LYS 89 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.82 2nocA19 LYS 90 H -0.15 0.13 0.21 -0.55 8.42 8.06 2nocA19 LYS 90 HA -1.49 0.03 0.55 -0.75 4.32 2.66 2nocA19 LYS 90 HB2 -0.44 -0.08 0.11 -0.04 1.87 1.42 2nocA19 LYS 90 HB3 -0.19 0.01 0.17 -0.04 1.79 1.74 2nocA19 LYS 90 HG2 -0.19 0.37 -0.09 -0.04 1.46 1.51 2nocA19 LYS 90 HG3 -0.46 -0.07 0.01 -0.04 1.46 0.91 2nocA19 LYS 90 HD2 0.21 0.12 -0.21 -0.04 1.69 1.77 2nocA19 LYS 90 HD3 0.14 -0.10 -0.13 -0.04 1.68 1.54 2nocA19 LYS 90 HE2 0.07 -0.17 -0.14 -0.04 2.99 2.70 2nocA19 LYS 90 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.81 2nocA19 LYS 91 H -0.40 0.45 0.39 -0.55 8.42 8.30 2nocA19 LYS 91 HA -0.10 0.11 0.46 -0.75 4.32 4.04 2nocA19 LYS 91 HB2 -0.06 0.28 0.04 -0.04 1.87 2.09 2nocA19 LYS 91 HB3 -0.05 -0.33 0.19 -0.04 1.79 1.55 2nocA19 LYS 91 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2nocA19 LYS 91 HG3 -0.02 -0.07 -0.42 -0.04 1.46 0.90 2nocA19 LYS 91 HD2 0.03 -0.08 -0.30 -0.04 1.69 1.30 2nocA19 LYS 91 HD3 -0.00 -0.11 -0.04 -0.04 1.68 1.49 2nocA19 LYS 91 HE2 0.01 -0.11 -0.11 -0.04 2.99 2.74 2nocA19 LYS 91 HE3 0.06 0.43 -0.22 -0.04 2.99 3.22 2nocA19 LEU 92 H -0.07 0.17 0.14 -0.55 8.37 8.06 2nocA19 LEU 92 HA -0.15 0.23 0.75 -0.75 4.35 4.43 2nocA19 LEU 92 HB2 -0.06 -0.02 0.01 -0.04 1.64 1.53 2nocA19 LEU 92 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 2nocA19 LEU 92 HG -0.05 -0.05 0.08 -0.04 1.64 1.57 2nocA19 LEU 92 HD13 -0.04 0.02 -0.23 -0.04 0.93 0.64 2nocA19 LEU 92 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.73 2nocA19 GLU 93 H -0.06 0.04 -0.12 -0.55 8.60 7.91 2nocA19 GLU 93 HA -0.04 0.13 0.50 -0.75 4.29 4.13 2nocA19 GLU 93 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2nocA19 GLU 93 HB3 0.02 0.02 0.14 -0.04 1.99 2.14 2nocA19 GLU 93 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 2nocA19 GLU 93 HG3 -0.02 -0.13 0.00 -0.04 2.34 2.16 2nocA19 HIS 94 H -0.11 0.15 -0.84 -0.55 8.41 7.06 2nocA19 HIS 94 HA -0.00 0.11 0.84 -0.75 4.63 4.82 2nocA19 HIS 94 HB2 0.03 0.02 -0.09 -0.04 3.26 3.18 2nocA19 HIS 94 HB3 -0.13 0.00 0.06 -0.04 3.20 3.09 2nocA19 HIS 94 HD2 0.09 -0.06 -0.33 -0.04 6.97 6.62 2nocA19 HIS 94 HE1 0.13 -0.08 -0.01 -0.04 7.75 7.75 2nocA19 HIS 95 H -0.18 0.16 0.10 -0.55 8.41 7.95 2nocA19 HIS 95 HA 0.03 0.17 0.85 -0.75 4.63 4.93 2nocA19 HIS 95 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.22 2nocA19 HIS 95 HB3 0.03 -0.03 0.00 -0.04 3.20 3.16 2nocA19 HIS 95 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.90 2nocA19 HIS 95 HE1 0.02 0.00 -0.03 -0.04 7.75 7.71 2nocA19 HIS 96 H 0.22 0.10 0.07 -0.55 8.41 8.25 2nocA19 HIS 96 HA 0.10 -0.04 0.38 -0.75 4.63 4.32 2nocA19 HIS 96 HB2 0.04 -0.03 -0.16 -0.04 3.26 3.07 2nocA19 HIS 96 HB3 0.00 0.22 -0.13 -0.04 3.20 3.25 2nocA19 HIS 96 HD2 0.02 0.01 -0.18 -0.04 6.97 6.78 2nocA19 HIS 96 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2nocA19 HIS 97 H -0.13 0.17 0.10 -0.55 8.41 8.00 2nocA19 HIS 97 HA -0.02 0.17 0.62 -0.75 4.63 4.65 2nocA19 HIS 97 HB2 0.08 0.05 -0.10 -0.04 3.26 3.25 2nocA19 HIS 97 HB3 0.01 -0.03 0.01 -0.04 3.20 3.14 2nocA19 HIS 97 HD2 0.15 0.00 -0.03 -0.04 6.97 7.05 2nocA19 HIS 97 HE1 0.07 0.02 -0.01 -0.04 7.75 7.78 2nocA19 HIS 98 H -0.34 0.16 0.06 -0.55 8.41 7.74 2nocA19 HIS 98 HA -0.26 0.02 0.44 -0.75 4.63 4.08 2nocA19 HIS 98 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 2nocA19 HIS 98 HB3 -0.13 0.03 0.11 -0.04 3.20 3.17 2nocA19 HIS 98 HD2 -0.02 0.09 -0.21 -0.04 6.97 6.79 2nocA19 HIS 98 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2nocA19 HIS 99 H -0.73 0.12 0.13 -0.55 8.41 7.38 2nocA19 HIS 99 HA 0.05 0.27 0.74 -0.75 4.63 4.94 2nocA19 HIS 99 HB2 -0.02 0.01 0.07 -0.04 3.26 3.29 2nocA19 HIS 99 HB3 0.00 0.06 -0.01 -0.04 3.20 3.21 2nocA19 HIS 99 HD2 -0.04 0.08 0.05 -0.04 6.97 7.01 2nocA19 HIS 99 HE1 -0.04 -0.00 0.03 -0.04 7.75 7.69