============================================================================= 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 44.251 -27.434 1.081 -99.200 -91.000 PHE 14 1.000 19.826 -15.355 11.790 -99.200 -91.000 TYR 20 0.840 2.316 -4.655 10.585 -99.200 -91.000 PHE 30 1.000 15.289 0.008 1.931 -99.200 -91.000 TYR 37 0.840 13.520 -7.840 4.106 -99.200 -91.000 HIS 82 0.900 2.585 9.949 -15.489 -99.200 -91.000 TYR 88 0.840 14.874 -3.112 -1.761 -99.200 -91.000 HIS 94 0.900 13.624 -15.544 7.382 -99.200 -91.000 HIS 95 0.900 18.990 -20.465 10.794 -99.200 -91.000 HIS 96 0.900 9.062 -20.972 11.072 -99.200 -91.000 HIS 97 0.900 10.709 -14.993 16.334 -99.200 -91.000 HIS 98 0.900 10.596 -17.997 20.002 -99.200 -91.000 HIS 99 0.900 3.328 -20.010 17.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA3 MET 1 HA -0.00 -0.08 0.18 -0.75 4.52 3.86 2nocA3 MET 1 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2nocA3 MET 1 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 2nocA3 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2nocA3 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.56 2nocA3 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2nocA3 LYS 2 H -0.01 0.15 -0.03 -0.55 8.42 7.98 2nocA3 LYS 2 HA -0.01 -0.00 0.35 -0.75 4.32 3.90 2nocA3 LYS 2 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 2nocA3 LYS 2 HB3 -0.01 0.22 0.18 -0.04 1.79 2.13 2nocA3 LYS 2 HG2 -0.01 0.07 -0.24 -0.04 1.46 1.23 2nocA3 LYS 2 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.46 2nocA3 LYS 2 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 2nocA3 LYS 2 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 2nocA3 LYS 2 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2nocA3 LYS 2 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2nocA3 THR 3 H -0.01 0.26 0.09 -0.55 8.28 8.07 2nocA3 THR 3 HA -0.04 0.10 0.58 -0.75 4.39 4.27 2nocA3 THR 3 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 2nocA3 THR 3 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.16 2nocA3 GLY 4 H -0.08 0.17 0.01 -0.55 8.43 7.99 2nocA3 GLY 4 HA2 0.04 -0.03 0.37 -0.51 4.01 3.89 2nocA3 GLY 4 HA3 -0.01 0.14 0.54 -0.51 4.01 4.17 2nocA3 TYR 5 H 0.19 0.11 0.14 -0.55 8.29 8.17 2nocA3 TYR 5 HA 0.00 0.19 0.84 -0.75 4.56 4.84 2nocA3 TYR 5 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2nocA3 TYR 5 HB3 0.00 0.04 -0.04 -0.04 2.98 2.95 2nocA3 TYR 5 HD2 0.00 -0.02 0.01 -0.04 7.15 7.10 2nocA3 TYR 5 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 2nocA3 LYS 6 H 0.15 0.16 0.09 -0.55 8.42 8.27 2nocA3 LYS 6 HA 0.05 0.17 0.77 -0.75 4.32 4.55 2nocA3 LYS 6 HB2 0.05 -0.01 0.19 -0.04 1.87 2.06 2nocA3 LYS 6 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 2nocA3 LYS 6 HG2 0.01 0.06 -0.09 -0.04 1.46 1.39 2nocA3 LYS 6 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2nocA3 LYS 6 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 2nocA3 LYS 6 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2nocA3 LYS 6 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2nocA3 LYS 6 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2nocA3 VAL 7 H 0.05 0.28 0.13 -0.55 8.24 8.15 2nocA3 VAL 7 HA 0.03 0.16 0.90 -0.75 4.13 4.47 2nocA3 VAL 7 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 2nocA3 VAL 7 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 2nocA3 VAL 7 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 2nocA3 MET 8 H 0.02 0.22 -0.01 -0.55 8.47 8.15 2nocA3 MET 8 HA 0.01 0.08 0.46 -0.75 4.52 4.32 2nocA3 MET 8 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2nocA3 MET 8 HB3 0.01 0.12 -0.05 -0.04 2.03 2.07 2nocA3 MET 8 HG2 0.01 0.01 0.18 -0.04 2.63 2.79 2nocA3 MET 8 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 2nocA3 MET 8 HE3 0.02 0.02 -0.26 -0.04 2.10 1.84 2nocA3 LEU 9 H 0.01 0.19 -0.09 -0.55 8.37 7.94 2nocA3 LEU 9 HA 0.01 0.24 0.94 -0.75 4.35 4.79 2nocA3 LEU 9 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 2nocA3 LEU 9 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 2nocA3 LEU 9 HG 0.01 -0.16 -0.26 -0.04 1.64 1.19 2nocA3 LEU 9 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2nocA3 LEU 9 HD23 0.01 0.07 0.03 -0.04 0.89 0.96 2nocA3 GLY 10 H 0.01 0.20 -0.07 -0.55 8.43 8.02 2nocA3 GLY 10 HA2 0.01 0.17 0.85 -0.51 4.01 4.53 2nocA3 GLY 10 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 2nocA3 ALA 11 H 0.02 0.21 0.03 -0.55 8.40 8.11 2nocA3 ALA 11 HA 0.02 0.08 0.55 -0.75 4.34 4.24 2nocA3 ALA 11 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 2nocA3 LEU 12 H 0.02 0.18 0.00 -0.55 8.37 8.03 2nocA3 LEU 12 HA 0.05 0.15 0.79 -0.75 4.35 4.59 2nocA3 LEU 12 HB2 0.03 0.00 0.20 -0.04 1.64 1.83 2nocA3 LEU 12 HB3 0.04 0.03 0.10 -0.04 1.64 1.77 2nocA3 LEU 12 HG 0.02 -0.06 -0.05 -0.04 1.64 1.51 2nocA3 LEU 12 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2nocA3 LEU 12 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 2nocA3 ALA 13 H 0.08 0.42 -0.07 -0.55 8.40 8.29 2nocA3 ALA 13 HA 0.07 0.10 0.69 -0.75 4.34 4.45 2nocA3 ALA 13 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2nocA3 PHE 14 H 0.13 0.20 -0.10 -0.55 8.34 8.03 2nocA3 PHE 14 HA 0.03 0.16 0.65 -0.75 4.62 4.70 2nocA3 PHE 14 HB2 0.04 0.09 -0.15 -0.04 3.15 3.10 2nocA3 PHE 14 HB3 0.05 -0.05 0.05 -0.04 3.06 3.07 2nocA3 PHE 14 HD2 0.04 0.03 0.01 -0.04 7.28 7.32 2nocA3 PHE 14 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.27 2nocA3 PHE 14 HZ 0.26 -0.00 0.03 -0.04 7.32 7.56 2nocA3 VAL 15 H -0.21 0.25 0.11 -0.55 8.24 7.84 2nocA3 VAL 15 HA -0.17 0.16 0.96 -0.75 4.13 4.33 2nocA3 VAL 15 HB -0.11 -0.03 -0.06 -0.04 2.12 1.87 2nocA3 VAL 15 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2nocA3 VAL 15 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 2nocA3 VAL 16 H -0.19 0.19 0.08 -0.55 8.24 7.76 2nocA3 VAL 16 HA -0.33 0.23 0.96 -0.75 4.13 4.23 2nocA3 VAL 16 HB -0.09 -0.04 0.16 -0.04 2.12 2.11 2nocA3 VAL 16 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.71 2nocA3 VAL 16 HG23 -0.28 0.01 -0.16 -0.04 0.95 0.48 2nocA3 THR 17 H -0.21 0.32 0.07 -0.55 8.28 7.90 2nocA3 THR 17 HA -0.15 0.18 0.81 -0.75 4.39 4.48 2nocA3 THR 17 HB -0.07 -0.04 -0.06 -0.04 4.32 4.11 2nocA3 THR 17 HG23 -0.10 -0.01 -0.21 -0.04 1.22 0.86 2nocA3 ASN 18 H -0.14 0.17 0.01 -0.55 8.53 8.03 2nocA3 ASN 18 HA -0.12 0.18 0.79 -0.75 4.76 4.86 2nocA3 ASN 18 HB2 -0.21 0.03 -0.15 -0.04 2.88 2.51 2nocA3 ASN 18 HB3 -0.21 -0.04 0.11 -0.04 2.79 2.60 2nocA3 ASN 18 HD21 -0.18 -0.05 -0.05 -0.04 7.03 6.70 2nocA3 ASN 18 HD22 -0.13 0.01 -0.08 -0.04 7.74 7.50 2nocA3 VAL 19 H -0.02 0.17 0.02 -0.55 8.24 7.85 2nocA3 VAL 19 HA -0.14 0.08 0.75 -0.75 4.13 4.06 2nocA3 VAL 19 HB 0.04 -0.09 -0.04 -0.04 2.12 1.98 2nocA3 VAL 19 HG13 0.13 0.03 -0.11 -0.04 0.97 0.99 2nocA3 VAL 19 HG23 0.07 0.06 -0.04 -0.04 0.95 0.99 2nocA3 TYR 20 H -0.02 0.04 0.09 -0.55 8.29 7.85 2nocA3 TYR 20 HA -0.00 0.11 0.46 -0.75 4.56 4.37 2nocA3 TYR 20 HB2 -0.00 -0.02 -0.05 -0.04 3.06 2.95 2nocA3 TYR 20 HB3 -0.00 0.01 0.01 -0.04 2.98 2.96 2nocA3 TYR 20 HD2 -0.01 -0.00 0.03 -0.04 7.15 7.12 2nocA3 TYR 20 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.79 2nocA3 ALA 21 H 0.18 0.07 0.06 -0.55 8.40 8.17 2nocA3 ALA 21 HA 0.06 0.11 0.41 -0.75 4.34 4.17 2nocA3 ALA 21 HB3 0.05 0.00 0.13 -0.04 1.41 1.55 2nocA3 ALA 22 H 0.07 0.33 0.39 -0.55 8.40 8.65 2nocA3 ALA 22 HA 0.07 -0.02 -0.09 -0.75 4.34 3.54 2nocA3 ALA 22 HB3 0.04 0.06 -0.12 -0.04 1.41 1.34 2nocA3 GLU 23 H 0.07 0.47 0.15 -0.55 8.60 8.75 2nocA3 GLU 23 HA 0.02 0.12 0.44 -0.75 4.29 4.11 2nocA3 GLU 23 HB2 0.11 -0.02 -0.20 -0.04 2.09 1.94 2nocA3 GLU 23 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 2nocA3 GLU 23 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 2nocA3 GLU 23 HG3 0.02 0.18 -0.25 -0.04 2.34 2.26 2nocA3 ILE 24 H 0.01 0.12 0.14 -0.55 8.25 7.97 2nocA3 ILE 24 HA -0.04 0.29 0.75 -0.75 4.18 4.43 2nocA3 ILE 24 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 2nocA3 ILE 24 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 2nocA3 ILE 24 HG13 -0.03 -0.00 0.00 -0.04 1.21 1.14 2nocA3 ILE 24 HG23 -0.07 0.03 0.01 -0.04 0.93 0.85 2nocA3 ILE 24 HD13 -0.05 0.09 -0.11 -0.04 0.88 0.77 2nocA3 MET 25 H -0.09 0.24 0.22 -0.55 8.47 8.29 2nocA3 MET 25 HA -0.01 0.19 0.85 -0.75 4.52 4.79 2nocA3 MET 25 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.11 2nocA3 MET 25 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 2nocA3 MET 25 HG2 0.02 0.08 -0.37 -0.04 2.63 2.32 2nocA3 MET 25 HG3 -0.01 0.00 -0.10 -0.04 2.56 2.41 2nocA3 MET 25 HE3 -0.04 -0.02 0.00 -0.04 2.10 2.00 2nocA3 LYS 26 H -0.02 0.15 0.14 -0.55 8.42 8.13 2nocA3 LYS 26 HA -0.03 0.13 0.55 -0.75 4.32 4.22 2nocA3 LYS 26 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.90 2nocA3 LYS 26 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2nocA3 LYS 26 HG2 -0.01 0.07 0.07 -0.04 1.46 1.54 2nocA3 LYS 26 HG3 -0.01 0.02 0.12 -0.04 1.46 1.54 2nocA3 LYS 26 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.68 2nocA3 LYS 26 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2nocA3 LYS 26 HE2 -0.01 0.02 0.03 -0.04 2.99 3.00 2nocA3 LYS 26 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2nocA3 LYS 27 H -0.02 0.21 0.22 -0.55 8.42 8.27 2nocA3 LYS 27 HA 0.08 0.14 0.28 -0.75 4.32 4.07 2nocA3 LYS 27 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 2nocA3 LYS 27 HB3 0.05 0.06 0.06 -0.04 1.79 1.92 2nocA3 LYS 27 HG2 -0.13 0.05 0.04 -0.04 1.46 1.37 2nocA3 LYS 27 HG3 -0.06 -0.02 0.13 -0.04 1.46 1.47 2nocA3 LYS 27 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 2nocA3 LYS 27 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2nocA3 LYS 27 HE2 -0.05 0.04 0.02 -0.04 2.99 2.97 2nocA3 LYS 27 HE3 -0.11 0.02 0.02 -0.04 2.99 2.88 2nocA3 THR 28 H 0.00 0.05 -0.15 -0.55 8.28 7.63 2nocA3 THR 28 HA -0.00 0.17 0.51 -0.75 4.39 4.31 2nocA3 THR 28 HB -0.01 -0.07 0.06 -0.04 4.32 4.26 2nocA3 THR 28 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.12 2nocA3 ASP 29 H -0.01 0.05 -0.20 -0.55 8.40 7.69 2nocA3 ASP 29 HA -0.07 0.12 0.44 -0.75 4.63 4.37 2nocA3 ASP 29 HB2 -0.04 0.04 0.06 -0.04 2.71 2.74 2nocA3 ASP 29 HB3 -0.08 0.04 -0.04 -0.04 2.70 2.59 2nocA3 PHE 30 H 0.06 0.55 -0.21 -0.55 8.34 8.19 2nocA3 PHE 30 HA -0.28 0.02 0.26 -0.75 4.62 3.86 2nocA3 PHE 30 HB2 -0.16 0.03 -0.11 -0.04 3.15 2.87 2nocA3 PHE 30 HB3 -0.14 -0.02 0.10 -0.04 3.06 2.96 2nocA3 PHE 30 HD2 -0.24 0.00 -0.10 -0.04 7.28 6.90 2nocA3 PHE 30 HE2 -0.57 0.01 -0.13 -0.04 7.38 6.64 2nocA3 PHE 30 HZ -0.56 0.02 -0.14 -0.04 7.32 6.60 2nocA3 ASP 31 H -0.03 0.54 -0.29 -0.55 8.40 8.07 2nocA3 ASP 31 HA -0.41 0.05 0.38 -0.75 4.63 3.89 2nocA3 ASP 31 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 2nocA3 ASP 31 HB3 -0.06 0.09 0.13 -0.04 2.70 2.81 2nocA3 LYS 32 H -0.15 0.27 -0.41 -0.55 8.42 7.58 2nocA3 LYS 32 HA -0.10 0.10 0.51 -0.75 4.32 4.07 2nocA3 LYS 32 HB2 -0.09 0.09 0.18 -0.04 1.87 2.00 2nocA3 LYS 32 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.61 2nocA3 LYS 32 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.33 2nocA3 LYS 32 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 2nocA3 LYS 32 HD2 -0.07 -0.13 -0.21 -0.04 1.69 1.24 2nocA3 LYS 32 HD3 -0.05 0.09 0.03 -0.04 1.68 1.71 2nocA3 LYS 32 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 2nocA3 LYS 32 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2nocA3 VAL 33 H -0.27 0.64 -0.08 -0.55 8.24 7.98 2nocA3 VAL 33 HA -0.16 0.10 0.64 -0.75 4.13 3.96 2nocA3 VAL 33 HB -0.76 -0.01 -0.04 -0.04 2.12 1.27 2nocA3 VAL 33 HG13 -0.20 0.02 -0.10 -0.04 0.97 0.64 2nocA3 VAL 33 HG23 -0.62 0.03 -0.15 -0.04 0.95 0.16 2nocA3 ALA 34 H -0.44 0.39 -0.33 -0.55 8.40 7.48 2nocA3 ALA 34 HA -0.27 -0.03 0.27 -0.75 4.34 3.56 2nocA3 ALA 34 HB3 -0.52 0.06 0.03 -0.04 1.41 0.93 2nocA3 SER 35 H -0.13 0.15 -0.75 -0.55 8.46 7.19 2nocA3 SER 35 HA -0.02 0.04 0.39 -0.75 4.49 4.15 2nocA3 SER 35 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.92 2nocA3 SER 35 HB3 -0.04 0.15 0.06 -0.04 3.93 4.06 2nocA3 GLU 36 H 0.05 0.31 -0.29 -0.55 8.60 8.13 2nocA3 GLU 36 HA 0.07 0.21 0.90 -0.75 4.29 4.72 2nocA3 GLU 36 HB2 0.08 -0.03 0.19 -0.04 2.09 2.29 2nocA3 GLU 36 HB3 0.05 0.11 0.24 -0.04 1.99 2.35 2nocA3 GLU 36 HG2 0.04 0.08 -0.42 -0.04 2.34 2.00 2nocA3 GLU 36 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 2nocA3 TYR 37 H 0.18 0.32 -0.38 -0.55 8.29 7.87 2nocA3 TYR 37 HA 0.04 0.02 0.89 -0.75 4.56 4.76 2nocA3 TYR 37 HB2 0.00 0.03 -0.09 -0.04 3.06 2.95 2nocA3 TYR 37 HB3 0.16 -0.11 0.05 -0.04 2.98 3.04 2nocA3 TYR 37 HD2 0.03 -0.02 -0.52 -0.04 7.15 6.60 2nocA3 TYR 37 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.62 2nocA3 THR 38 H 0.22 0.52 0.31 -0.55 8.28 8.78 2nocA3 THR 38 HA 0.07 0.19 1.00 -0.75 4.39 4.90 2nocA3 THR 38 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 2nocA3 THR 38 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2nocA3 LYS 39 H -0.03 0.20 0.17 -0.55 8.42 8.21 2nocA3 LYS 39 HA -0.49 0.14 0.89 -0.75 4.32 4.09 2nocA3 LYS 39 HB2 -0.25 0.03 0.12 -0.04 1.87 1.72 2nocA3 LYS 39 HB3 -0.09 0.03 0.20 -0.04 1.79 1.88 2nocA3 LYS 39 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.33 2nocA3 LYS 39 HG3 -0.14 -0.05 -0.24 -0.04 1.46 0.98 2nocA3 LYS 39 HD2 -0.13 -0.07 -0.02 -0.04 1.69 1.43 2nocA3 LYS 39 HD3 -0.48 0.13 0.09 -0.04 1.68 1.39 2nocA3 LYS 39 HE2 -0.21 0.03 -0.01 -0.04 2.99 2.75 2nocA3 LYS 39 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 2nocA3 ILE 40 H -0.17 0.38 0.29 -0.55 8.25 8.19 2nocA3 ILE 40 HA -0.05 0.21 0.92 -0.75 4.18 4.51 2nocA3 ILE 40 HB -0.02 0.04 0.12 -0.04 1.89 1.98 2nocA3 ILE 40 HG12 -0.03 -0.03 -0.14 -0.04 1.49 1.25 2nocA3 ILE 40 HG13 -0.03 0.05 -0.22 -0.04 1.21 0.98 2nocA3 ILE 40 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 2nocA3 ILE 40 HD13 0.01 0.00 -0.25 -0.04 0.88 0.61 2nocA3 GLY 41 H -0.12 -0.00 0.10 -0.55 8.43 7.86 2nocA3 GLY 41 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.72 2nocA3 GLY 41 HA3 -0.03 0.29 0.84 -0.51 4.01 4.60 2nocA3 THR 42 H -0.01 0.15 0.20 -0.55 8.28 8.07 2nocA3 THR 42 HA 0.00 0.12 1.11 -0.75 4.39 4.88 2nocA3 THR 42 HB 0.01 0.00 0.02 -0.04 4.32 4.30 2nocA3 THR 42 HG23 0.02 0.03 -0.20 -0.04 1.22 1.03 2nocA3 ILE 43 H 0.01 0.79 0.43 -0.55 8.25 8.93 2nocA3 ILE 43 HA 0.01 0.19 0.91 -0.75 4.18 4.53 2nocA3 ILE 43 HB 0.01 0.01 0.13 -0.04 1.89 2.00 2nocA3 ILE 43 HG12 0.01 0.18 0.13 -0.04 1.49 1.77 2nocA3 ILE 43 HG13 0.01 -0.15 -0.11 -0.04 1.21 0.92 2nocA3 ILE 43 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 2nocA3 ILE 43 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2nocA3 SER 44 H 0.01 0.23 0.20 -0.55 8.46 8.35 2nocA3 SER 44 HA 0.02 0.19 1.03 -0.75 4.49 4.98 2nocA3 SER 44 HB2 0.05 0.05 0.04 -0.04 3.95 4.05 2nocA3 SER 44 HB3 0.03 0.01 -0.13 -0.04 3.93 3.79 2nocA3 THR 45 H 0.02 0.43 0.07 -0.55 8.28 8.26 2nocA3 THR 45 HA -0.01 0.16 0.92 -0.75 4.39 4.71 2nocA3 THR 45 HB -0.06 -0.02 -0.04 -0.04 4.32 4.15 2nocA3 THR 45 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 2nocA3 THR 46 H -0.03 0.24 0.18 -0.55 8.28 8.11 2nocA3 THR 46 HA -0.15 0.21 1.00 -0.75 4.39 4.69 2nocA3 THR 46 HB 0.06 0.04 -0.09 -0.04 4.32 4.29 2nocA3 THR 46 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 2nocA3 GLY 47 H -0.07 0.19 0.12 -0.55 8.43 8.12 2nocA3 GLY 47 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2nocA3 GLY 47 HA3 -0.04 0.18 0.61 -0.51 4.01 4.25 2nocA3 GLU 48 H -0.21 0.07 -0.76 -0.55 8.60 7.15 2nocA3 GLU 48 HA -0.16 0.01 0.42 -0.75 4.29 3.80 2nocA3 GLU 48 HB2 -0.06 0.25 0.11 -0.04 2.09 2.35 2nocA3 GLU 48 HB3 -0.06 -0.09 0.15 -0.04 1.99 1.94 2nocA3 GLU 48 HG2 -0.23 -0.05 -0.13 -0.04 2.34 1.89 2nocA3 GLU 48 HG3 -0.39 -0.11 -0.21 -0.04 2.34 1.59 2nocA3 MET 49 H -0.07 0.05 0.07 -0.55 8.47 7.97 2nocA3 MET 49 HA -0.03 0.27 0.90 -0.75 4.52 4.90 2nocA3 MET 49 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.01 2nocA3 MET 49 HB3 -0.02 -0.12 0.14 -0.04 2.03 1.98 2nocA3 MET 49 HG2 -0.03 0.09 -0.12 -0.04 2.63 2.53 2nocA3 MET 49 HG3 -0.04 -0.05 -0.37 -0.04 2.56 2.06 2nocA3 MET 49 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.93 2nocA3 SER 50 H -0.02 0.09 0.15 -0.55 8.46 8.14 2nocA3 SER 50 HA -0.02 0.26 0.53 -0.75 4.49 4.50 2nocA3 SER 50 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.90 2nocA3 SER 50 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 2nocA3 PRO 51 HA -0.02 0.09 0.22 -0.51 4.44 4.22 2nocA3 PRO 51 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.21 2nocA3 PRO 51 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 2nocA3 PRO 51 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 2nocA3 PRO 51 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2nocA3 PRO 51 HD2 -0.01 0.03 0.18 -0.04 3.68 3.83 2nocA3 PRO 51 HD3 -0.01 0.52 0.08 -0.04 3.65 4.20 2nocA3 LEU 52 H -0.01 0.16 -0.15 -0.55 8.37 7.82 2nocA3 LEU 52 HA -0.01 0.12 0.43 -0.75 4.35 4.13 2nocA3 LEU 52 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 2nocA3 LEU 52 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 2nocA3 LEU 52 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2nocA3 LEU 52 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 2nocA3 LEU 52 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 2nocA3 ASP 53 H -0.01 0.07 -0.31 -0.55 8.40 7.60 2nocA3 ASP 53 HA -0.01 0.09 0.39 -0.75 4.63 4.34 2nocA3 ASP 53 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 2nocA3 ASP 53 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.65 2nocA3 ALA 54 H -0.02 0.64 -0.23 -0.55 8.40 8.24 2nocA3 ALA 54 HA -0.02 0.05 0.39 -0.75 4.34 4.00 2nocA3 ALA 54 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2nocA3 ARG 55 H -0.01 0.47 -0.33 -0.55 8.46 8.04 2nocA3 ARG 55 HA -0.01 0.01 0.42 -0.75 4.34 4.01 2nocA3 ARG 55 HB2 -0.01 0.18 0.23 -0.04 1.90 2.25 2nocA3 ARG 55 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 2nocA3 ARG 55 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2nocA3 ARG 55 HG3 -0.01 0.29 0.01 -0.04 1.67 1.91 2nocA3 ARG 55 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 2nocA3 ARG 55 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2nocA3 GLU 56 H -0.01 0.53 -0.15 -0.55 8.60 8.43 2nocA3 GLU 56 HA -0.01 0.02 0.34 -0.75 4.29 3.89 2nocA3 GLU 56 HB2 -0.01 0.12 0.12 -0.04 2.09 2.28 2nocA3 GLU 56 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.98 2nocA3 GLU 56 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.28 2nocA3 GLU 56 HG3 -0.01 0.33 0.11 -0.04 2.34 2.73 2nocA3 ASP 57 H -0.01 0.37 -0.40 -0.55 8.40 7.82 2nocA3 ASP 57 HA -0.01 0.04 0.45 -0.75 4.63 4.36 2nocA3 ASP 57 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 2nocA3 ASP 57 HB3 -0.01 0.12 0.17 -0.04 2.70 2.93 2nocA3 LEU 58 H -0.01 0.54 -0.17 -0.55 8.37 8.19 2nocA3 LEU 58 HA 0.00 0.04 0.35 -0.75 4.35 3.98 2nocA3 LEU 58 HB2 -0.00 0.13 0.17 -0.04 1.64 1.90 2nocA3 LEU 58 HB3 0.00 -0.08 -0.10 -0.04 1.64 1.42 2nocA3 LEU 58 HG -0.01 0.16 -0.06 -0.04 1.64 1.70 2nocA3 LEU 58 HD13 -0.00 -0.04 -0.23 -0.04 0.93 0.62 2nocA3 LEU 58 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 2nocA3 ILE 59 H -0.00 0.80 -0.05 -0.55 8.25 8.46 2nocA3 ILE 59 HA 0.01 0.00 0.25 -0.75 4.18 3.69 2nocA3 ILE 59 HB -0.00 -0.01 0.11 -0.04 1.89 1.96 2nocA3 ILE 59 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 2nocA3 ILE 59 HG13 -0.00 0.05 0.03 -0.04 1.21 1.25 2nocA3 ILE 59 HG23 0.01 0.04 -0.07 -0.04 0.93 0.86 2nocA3 ILE 59 HD13 -0.01 -0.04 -0.20 -0.04 0.88 0.58 2nocA3 LYS 60 H 0.00 0.62 -0.14 -0.55 8.42 8.35 2nocA3 LYS 60 HA 0.01 0.06 0.41 -0.75 4.32 4.04 2nocA3 LYS 60 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 2nocA3 LYS 60 HB3 0.00 -0.05 0.02 -0.04 1.79 1.73 2nocA3 LYS 60 HG2 -0.00 0.02 0.08 -0.04 1.46 1.51 2nocA3 LYS 60 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2nocA3 LYS 60 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 2nocA3 LYS 60 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2nocA3 LYS 60 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2nocA3 LYS 60 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 2nocA3 LYS 61 H 0.00 0.50 -0.25 -0.55 8.42 8.12 2nocA3 LYS 61 HA 0.00 0.03 0.52 -0.75 4.32 4.12 2nocA3 LYS 61 HB2 0.00 0.55 0.26 -0.04 1.87 2.64 2nocA3 LYS 61 HB3 0.01 -0.03 0.00 -0.04 1.79 1.72 2nocA3 LYS 61 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 2nocA3 LYS 61 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2nocA3 LYS 61 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2nocA3 LYS 61 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2nocA3 LYS 61 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 2nocA3 LYS 61 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 2nocA3 ALA 62 H 0.01 0.68 -0.12 -0.55 8.40 8.42 2nocA3 ALA 62 HA 0.02 0.04 0.43 -0.75 4.34 4.07 2nocA3 ALA 62 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 2nocA3 ASP 63 H 0.02 0.70 -0.10 -0.55 8.40 8.46 2nocA3 ASP 63 HA 0.02 0.12 0.33 -0.75 4.63 4.34 2nocA3 ASP 63 HB2 0.02 0.09 0.03 -0.04 2.71 2.81 2nocA3 ASP 63 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 2nocA3 GLU 64 H 0.01 0.64 -0.26 -0.55 8.60 8.44 2nocA3 GLU 64 HA 0.01 0.00 0.44 -0.75 4.29 3.99 2nocA3 GLU 64 HB2 0.01 0.17 0.27 -0.04 2.09 2.50 2nocA3 GLU 64 HB3 0.01 -0.05 0.01 -0.04 1.99 1.91 2nocA3 GLU 64 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 2nocA3 GLU 64 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2nocA3 LYS 65 H 0.01 0.35 -0.49 -0.55 8.42 7.73 2nocA3 LYS 65 HA 0.00 0.11 0.78 -0.75 4.32 4.46 2nocA3 LYS 65 HB2 0.01 0.13 0.11 -0.04 1.87 2.07 2nocA3 LYS 65 HB3 0.01 -0.05 0.04 -0.04 1.79 1.76 2nocA3 LYS 65 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 2nocA3 LYS 65 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2nocA3 LYS 65 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 2nocA3 LYS 65 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2nocA3 LYS 65 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 2nocA3 LYS 65 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2nocA3 GLY 66 H 0.01 0.29 -0.56 -0.55 8.43 7.63 2nocA3 GLY 66 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2nocA3 GLY 66 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 2nocA3 ALA 67 H 0.02 0.63 -0.11 -0.55 8.40 8.39 2nocA3 ALA 67 HA 0.05 -0.00 0.25 -0.75 4.34 3.88 2nocA3 ALA 67 HB3 0.05 -0.03 -0.16 -0.04 1.41 1.23 2nocA3 ASP 68 H 0.11 0.51 0.49 -0.55 8.40 8.96 2nocA3 ASP 68 HA 0.07 0.12 0.96 -0.75 4.63 5.02 2nocA3 ASP 68 HB2 0.14 -0.07 0.23 -0.04 2.71 2.96 2nocA3 ASP 68 HB3 0.15 -0.02 0.01 -0.04 2.70 2.80 2nocA3 VAL 69 H 0.21 0.60 0.35 -0.55 8.24 8.84 2nocA3 VAL 69 HA 0.10 0.31 1.06 -0.75 4.13 4.85 2nocA3 VAL 69 HB 0.27 -0.07 0.05 -0.04 2.12 2.33 2nocA3 VAL 69 HG13 0.04 0.01 -0.09 -0.04 0.97 0.90 2nocA3 VAL 69 HG23 0.17 -0.01 -0.20 -0.04 0.95 0.88 2nocA3 VAL 70 H 0.04 0.68 0.15 -0.55 8.24 8.56 2nocA3 VAL 70 HA 0.07 0.19 0.92 -0.75 4.13 4.56 2nocA3 VAL 70 HB 0.02 -0.03 -0.18 -0.04 2.12 1.89 2nocA3 VAL 70 HG13 0.04 0.01 -0.35 -0.04 0.97 0.63 2nocA3 VAL 70 HG23 0.00 -0.01 -0.37 -0.04 0.95 0.53 2nocA3 VAL 71 H 0.02 0.45 0.11 -0.55 8.24 8.28 2nocA3 VAL 71 HA -0.14 0.10 0.87 -0.75 4.13 4.21 2nocA3 VAL 71 HB -0.04 0.07 0.13 -0.04 2.12 2.24 2nocA3 VAL 71 HG13 -0.24 -0.01 -0.18 -0.04 0.97 0.50 2nocA3 VAL 71 HG23 -0.56 -0.00 -0.27 -0.04 0.95 0.08 2nocA3 LEU 72 H -0.07 0.19 0.05 -0.55 8.37 7.99 2nocA3 LEU 72 HA -0.02 0.09 0.86 -0.75 4.35 4.54 2nocA3 LEU 72 HB2 -0.04 0.01 0.17 -0.04 1.64 1.74 2nocA3 LEU 72 HB3 -0.02 0.09 -0.02 -0.04 1.64 1.65 2nocA3 LEU 72 HG -0.03 -0.05 -0.11 -0.04 1.64 1.42 2nocA3 LEU 72 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2nocA3 LEU 72 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 2nocA3 THR 73 H -0.00 0.23 0.29 -0.55 8.28 8.25 2nocA3 THR 73 HA -0.01 0.13 0.64 -0.75 4.39 4.39 2nocA3 THR 73 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2nocA3 THR 73 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 2nocA3 SER 74 H 0.00 0.16 0.13 -0.55 8.46 8.20 2nocA3 SER 74 HA 0.01 0.16 0.63 -0.75 4.49 4.54 2nocA3 SER 74 HB2 0.01 -0.13 0.25 -0.04 3.95 4.04 2nocA3 SER 74 HB3 0.01 0.06 0.20 -0.04 3.93 4.17 2nocA3 GLY 75 H 0.01 0.01 0.10 -0.55 8.43 8.00 2nocA3 GLY 75 HA2 -0.00 0.34 0.87 -0.51 4.01 4.71 2nocA3 GLY 75 HA3 0.00 -0.03 0.32 -0.51 4.01 3.80 2nocA3 GLN 76 H 0.00 0.21 -0.03 -0.55 8.47 8.11 2nocA3 GLN 76 HA 0.00 -0.09 0.48 -0.75 4.36 4.00 2nocA3 GLN 76 HB2 -0.00 0.19 -0.11 -0.04 2.15 2.18 2nocA3 GLN 76 HB3 -0.01 0.04 -0.09 -0.04 2.02 1.92 2nocA3 GLN 76 HG2 -0.01 0.05 -0.45 -0.04 2.40 1.95 2nocA3 GLN 76 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.20 2nocA3 GLN 76 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2nocA3 GLN 76 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.56 2nocA3 THR 77 H 0.01 0.07 0.11 -0.55 8.28 7.92 2nocA3 THR 77 HA 0.00 0.12 0.59 -0.75 4.39 4.35 2nocA3 THR 77 HB 0.01 0.07 0.28 -0.04 4.32 4.63 2nocA3 THR 77 HG23 0.01 0.00 0.01 -0.04 1.22 1.19 2nocA3 GLU 78 H -0.00 0.21 -0.10 -0.55 8.60 8.16 2nocA3 GLU 78 HA -0.01 0.06 0.24 -0.75 4.29 3.83 2nocA3 GLU 78 HB2 -0.00 0.40 0.25 -0.04 2.09 2.70 2nocA3 GLU 78 HB3 -0.00 -0.22 0.07 -0.04 1.99 1.79 2nocA3 GLU 78 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.12 2nocA3 GLU 78 HG3 -0.01 0.02 0.06 -0.04 2.34 2.38 2nocA3 ASN 79 H -0.00 0.17 0.10 -0.55 8.53 8.24 2nocA3 ASN 79 HA -0.01 0.04 0.25 -0.75 4.76 4.29 2nocA3 ASN 79 HB2 -0.00 0.00 0.12 -0.04 2.88 2.95 2nocA3 ASN 79 HB3 -0.00 0.00 0.05 -0.04 2.79 2.80 2nocA3 ASN 79 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 2nocA3 ASN 79 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2nocA3 LYS 80 H -0.01 0.00 -0.15 -0.55 8.42 7.71 2nocA3 LYS 80 HA -0.03 0.25 0.63 -0.75 4.32 4.41 2nocA3 LYS 80 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.84 2nocA3 LYS 80 HB3 -0.01 0.11 -0.15 -0.04 1.79 1.70 2nocA3 LYS 80 HG2 0.01 -0.14 0.05 -0.04 1.46 1.34 2nocA3 LYS 80 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.29 2nocA3 LYS 80 HD2 0.02 0.04 -0.06 -0.04 1.69 1.66 2nocA3 LYS 80 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 2nocA3 LYS 80 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2nocA3 LYS 80 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2nocA3 ILE 81 H -0.08 0.25 0.15 -0.55 8.25 8.02 2nocA3 ILE 81 HA 0.02 0.07 0.70 -0.75 4.18 4.21 2nocA3 ILE 81 HB -0.00 -0.11 0.10 -0.04 1.89 1.83 2nocA3 ILE 81 HG12 -0.04 0.15 -0.14 -0.04 1.49 1.42 2nocA3 ILE 81 HG13 -0.06 -0.01 -0.12 -0.04 1.21 0.98 2nocA3 ILE 81 HG23 -0.01 -0.05 -0.22 -0.04 0.93 0.62 2nocA3 ILE 81 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 2nocA3 HIS 82 H 0.10 0.13 0.09 -0.55 8.41 8.19 2nocA3 HIS 82 HA -0.00 0.48 0.81 -0.75 4.63 5.17 2nocA3 HIS 82 HB2 -0.00 -0.06 0.10 -0.04 3.26 3.26 2nocA3 HIS 82 HB3 -0.00 0.04 0.26 -0.04 3.20 3.46 2nocA3 HIS 82 HD2 -0.00 -0.05 -0.18 -0.04 6.97 6.69 2nocA3 HIS 82 HE1 -0.00 -0.05 0.07 -0.04 7.75 7.72 2nocA3 GLY 83 H 0.01 -0.00 -0.11 -0.55 8.43 7.78 2nocA3 GLY 83 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2nocA3 GLY 83 HA3 0.01 0.14 0.30 -0.51 4.01 3.95 2nocA3 THR 84 H 0.02 0.07 0.25 -0.55 8.28 8.08 2nocA3 THR 84 HA 0.02 0.25 1.20 -0.75 4.39 5.11 2nocA3 THR 84 HB 0.02 0.12 0.04 -0.04 4.32 4.46 2nocA3 THR 84 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2nocA3 ALA 85 H 0.01 0.68 0.27 -0.55 8.40 8.82 2nocA3 ALA 85 HA 0.01 0.12 1.18 -0.75 4.34 4.90 2nocA3 ALA 85 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 2nocA3 ASP 86 H 0.03 0.63 0.41 -0.55 8.40 8.91 2nocA3 ASP 86 HA 0.03 0.13 1.07 -0.75 4.63 5.10 2nocA3 ASP 86 HB2 0.05 -0.04 0.06 -0.04 2.71 2.74 2nocA3 ASP 86 HB3 0.12 -0.01 0.15 -0.04 2.70 2.91 2nocA3 ILE 87 H 0.01 0.53 0.37 -0.55 8.25 8.60 2nocA3 ILE 87 HA 0.17 0.17 1.04 -0.75 4.18 4.80 2nocA3 ILE 87 HB 0.07 0.05 0.03 -0.04 1.89 2.00 2nocA3 ILE 87 HG12 0.01 0.13 0.11 -0.04 1.49 1.69 2nocA3 ILE 87 HG13 -0.01 -0.08 -0.12 -0.04 1.21 0.96 2nocA3 ILE 87 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 2nocA3 ILE 87 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 2nocA3 TYR 88 H 0.29 0.83 0.42 -0.55 8.29 9.28 2nocA3 TYR 88 HA 0.12 0.26 1.10 -0.75 4.56 5.28 2nocA3 TYR 88 HB2 0.26 -0.06 0.02 -0.04 3.06 3.24 2nocA3 TYR 88 HB3 0.28 0.02 -0.04 -0.04 2.98 3.20 2nocA3 TYR 88 HD2 0.16 -0.01 -0.34 -0.04 7.15 6.91 2nocA3 TYR 88 HE2 0.13 0.01 -0.16 -0.04 6.85 6.79 2nocA3 LYS 89 H 0.17 0.81 0.42 -0.55 8.42 9.27 2nocA3 LYS 89 HA 0.08 -0.02 1.06 -0.75 4.32 4.69 2nocA3 LYS 89 HB2 0.02 0.04 -0.10 -0.04 1.87 1.79 2nocA3 LYS 89 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 2nocA3 LYS 89 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2nocA3 LYS 89 HG3 -0.04 0.14 -0.31 -0.04 1.46 1.21 2nocA3 LYS 89 HD2 -0.01 -0.32 0.24 -0.04 1.69 1.56 2nocA3 LYS 89 HD3 0.00 0.25 0.03 -0.04 1.68 1.92 2nocA3 LYS 89 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 2nocA3 LYS 89 HE3 -0.05 0.34 0.09 -0.04 2.99 3.33 2nocA3 LYS 90 H -0.09 0.17 0.21 -0.55 8.42 8.15 2nocA3 LYS 90 HA -1.28 0.04 0.69 -0.75 4.32 3.00 2nocA3 LYS 90 HB2 -0.31 -0.09 0.13 -0.04 1.87 1.57 2nocA3 LYS 90 HB3 -0.17 0.03 0.16 -0.04 1.79 1.77 2nocA3 LYS 90 HG2 -0.19 0.36 -0.08 -0.04 1.46 1.50 2nocA3 LYS 90 HG3 -0.52 -0.05 0.08 -0.04 1.46 0.93 2nocA3 LYS 90 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.58 2nocA3 LYS 90 HD3 -0.13 0.03 0.03 -0.04 1.68 1.57 2nocA3 LYS 90 HE2 -0.10 0.02 0.11 -0.04 2.99 2.97 2nocA3 LYS 90 HE3 -0.08 -0.10 0.04 -0.04 2.99 2.81 2nocA3 LYS 91 H -0.43 0.26 0.31 -0.55 8.42 8.00 2nocA3 LYS 91 HA -0.07 0.11 0.52 -0.75 4.32 4.14 2nocA3 LYS 91 HB2 -0.02 0.37 0.12 -0.04 1.87 2.30 2nocA3 LYS 91 HB3 -0.01 -0.37 0.15 -0.04 1.79 1.52 2nocA3 LYS 91 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.24 2nocA3 LYS 91 HG3 -0.01 -0.09 -0.36 -0.04 1.46 0.96 2nocA3 LYS 91 HD2 0.05 -0.11 -0.35 -0.04 1.69 1.24 2nocA3 LYS 91 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 2nocA3 LYS 91 HE2 0.02 -0.11 -0.03 -0.04 2.99 2.83 2nocA3 LYS 91 HE3 0.05 0.36 -0.04 -0.04 2.99 3.32 2nocA3 LEU 92 H -0.04 0.16 0.15 -0.55 8.37 8.09 2nocA3 LEU 92 HA -0.16 0.24 0.79 -0.75 4.35 4.46 2nocA3 LEU 92 HB2 -0.09 0.00 0.17 -0.04 1.64 1.67 2nocA3 LEU 92 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 2nocA3 LEU 92 HG -0.05 0.00 -0.12 -0.04 1.64 1.43 2nocA3 LEU 92 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 2nocA3 LEU 92 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 2nocA3 GLU 93 H -0.01 -0.01 -0.21 -0.55 8.60 7.82 2nocA3 GLU 93 HA -0.06 0.10 0.54 -0.75 4.29 4.12 2nocA3 GLU 93 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 2nocA3 GLU 93 HB3 0.03 0.05 0.22 -0.04 1.99 2.25 2nocA3 GLU 93 HG2 0.04 0.02 0.05 -0.04 2.34 2.40 2nocA3 GLU 93 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2nocA3 HIS 94 H -0.20 0.56 0.26 -0.55 8.41 8.49 2nocA3 HIS 94 HA 0.05 0.01 0.25 -0.75 4.63 4.19 2nocA3 HIS 94 HB2 -0.14 -0.07 0.13 -0.04 3.26 3.15 2nocA3 HIS 94 HB3 -0.12 0.26 0.21 -0.04 3.20 3.51 2nocA3 HIS 94 HD2 0.02 0.12 -0.50 -0.04 6.97 6.57 2nocA3 HIS 94 HE1 -0.09 0.17 -0.02 -0.04 7.75 7.76 2nocA3 HIS 95 H 0.52 0.14 0.09 -0.55 8.41 8.62 2nocA3 HIS 95 HA 0.17 0.14 0.87 -0.75 4.63 5.06 2nocA3 HIS 95 HB2 0.44 -0.02 0.08 -0.04 3.26 3.73 2nocA3 HIS 95 HB3 0.19 0.06 0.01 -0.04 3.20 3.42 2nocA3 HIS 95 HD2 -0.59 -0.00 -0.01 -0.04 6.97 6.32 2nocA3 HIS 95 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2nocA3 HIS 96 H 0.32 0.11 0.15 -0.55 8.41 8.44 2nocA3 HIS 96 HA 0.20 0.03 0.32 -0.75 4.63 4.43 2nocA3 HIS 96 HB2 0.08 0.02 0.13 -0.04 3.26 3.46 2nocA3 HIS 96 HB3 0.11 -0.05 0.06 -0.04 3.20 3.27 2nocA3 HIS 96 HD2 0.10 -0.01 -0.29 -0.04 6.97 6.72 2nocA3 HIS 96 HE1 0.06 -0.01 -0.00 -0.04 7.75 7.75 2nocA3 HIS 97 H -0.13 0.10 0.14 -0.55 8.41 7.97 2nocA3 HIS 97 HA 0.07 0.06 0.45 -0.75 4.63 4.45 2nocA3 HIS 97 HB2 -0.11 0.02 0.09 -0.04 3.26 3.22 2nocA3 HIS 97 HB3 -0.18 0.03 -0.03 -0.04 3.20 2.98 2nocA3 HIS 97 HD2 0.03 0.03 -0.01 -0.04 6.97 6.97 2nocA3 HIS 97 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.53 2nocA3 HIS 98 H -0.27 0.09 0.13 -0.55 8.41 7.81 2nocA3 HIS 98 HA 0.09 -0.01 0.25 -0.75 4.63 4.20 2nocA3 HIS 98 HB2 -0.00 -0.01 0.02 -0.04 3.26 3.23 2nocA3 HIS 98 HB3 -0.05 0.02 0.13 -0.04 3.20 3.25 2nocA3 HIS 98 HD2 0.02 0.00 -0.07 -0.04 6.97 6.88 2nocA3 HIS 98 HE1 -0.15 0.00 0.02 -0.04 7.75 7.58 2nocA3 HIS 99 H 0.21 0.11 0.11 -0.55 8.41 8.29 2nocA3 HIS 99 HA 0.09 0.03 0.03 -0.75 4.63 4.03 2nocA3 HIS 99 HB2 0.00 0.34 0.41 -0.04 3.26 3.98 2nocA3 HIS 99 HB3 0.07 0.01 -0.01 -0.04 3.20 3.22 2nocA3 HIS 99 HD2 0.05 -0.00 0.01 -0.04 6.97 6.99 2nocA3 HIS 99 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73