============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 32 0.840 -13.770 -12.973 3.465 -99.200 -91.000 HIS 41 0.900 -14.663 -10.590 -1.332 -99.200 -91.000 PHE 46 1.000 -12.539 -4.004 -7.814 -99.200 -91.000 TYR 50 0.840 -13.807 -4.028 -12.243 -99.200 -91.000 TRP 54 1.040 -7.926 -5.033 -10.767 -99.200 -91.000 TRP6 54 1.020 -8.991 -2.931 -10.682 -99.200 -91.000 HIS 55 0.900 -0.469 -4.589 -7.324 -99.200 -91.000 PHE 62 1.000 -2.370 0.962 4.762 -99.200 -91.000 TYR 65 0.840 6.272 6.309 -4.649 -99.200 -91.000 HIS 68 0.900 -2.555 4.420 -11.082 -99.200 -91.000 HIS 72 0.900 -8.401 0.019 -15.227 -99.200 -91.000 PHE 73 1.000 -4.747 5.638 -6.963 -99.200 -91.000 TYR 75 0.840 -6.334 4.972 0.870 -99.200 -91.000 PHE 76 1.000 -13.298 2.592 -0.603 -99.200 -91.000 TYR 77 0.840 -8.358 7.182 4.979 -99.200 -91.000 PHE 86 1.000 -2.334 0.062 -5.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f95A1 MET 1 HA 0.00 0.01 0.17 -0.75 4.52 3.95 1f95A1 MET 1 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 1f95A1 MET 1 HB3 0.00 -0.15 0.06 -0.04 2.03 1.90 1f95A1 MET 1 HG2 0.00 -0.07 -0.07 -0.04 2.63 2.45 1f95A1 MET 1 HG3 0.00 0.18 -0.30 -0.04 2.56 2.40 1f95A1 MET 1 HE3 -0.00 0.02 0.03 -0.04 2.10 2.11 1f95A1 CYS 2 H 0.00 0.12 0.08 -0.55 8.50 8.16 1f95A1 CYS 2 HA 0.01 -0.06 0.31 -0.75 4.58 4.09 1f95A1 CYS 2 HB2 0.00 0.30 0.02 -0.04 2.97 3.25 1f95A1 CYS 2 HB3 0.01 -0.06 0.15 -0.04 2.97 3.03 1f95A1 ASP 3 H 0.01 -0.02 -0.11 -0.55 8.40 7.74 1f95A1 ASP 3 HA 0.01 -0.02 0.22 -0.75 4.63 4.09 1f95A1 ASP 3 HB2 0.02 -0.14 0.18 -0.04 2.71 2.73 1f95A1 ASP 3 HB3 0.01 0.00 0.00 -0.04 2.70 2.68 1f95A1 ARG 4 H 0.02 0.04 0.21 -0.55 8.46 8.18 1f95A1 ARG 4 HA 0.04 -0.07 0.36 -0.75 4.34 3.91 1f95A1 ARG 4 HB2 0.02 0.06 -0.06 -0.04 1.90 1.87 1f95A1 ARG 4 HB3 0.01 0.31 0.14 -0.04 1.80 2.23 1f95A1 ARG 4 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 1f95A1 ARG 4 HG3 0.02 -0.09 0.12 -0.04 1.67 1.68 1f95A1 ARG 4 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.15 1f95A1 ARG 4 HD3 0.05 -0.10 -0.18 -0.04 3.22 2.95 1f95A1 LYS 5 H 0.03 -0.03 -0.01 -0.55 8.42 7.86 1f95A1 LYS 5 HA 0.01 0.22 0.74 -0.75 4.32 4.53 1f95A1 LYS 5 HB2 0.03 -0.08 0.06 -0.04 1.87 1.83 1f95A1 LYS 5 HB3 0.01 0.11 0.00 -0.04 1.79 1.88 1f95A1 LYS 5 HG2 0.01 -0.14 -0.25 -0.04 1.46 1.04 1f95A1 LYS 5 HG3 0.01 0.00 -0.06 -0.04 1.46 1.38 1f95A1 LYS 5 HD2 0.00 0.16 -0.25 -0.04 1.69 1.56 1f95A1 LYS 5 HD3 0.00 0.01 -0.13 -0.04 1.68 1.53 1f95A1 LYS 5 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1f95A1 LYS 5 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1f95A1 ALA 6 H -0.03 0.16 0.18 -0.55 8.40 8.17 1f95A1 ALA 6 HA 0.02 0.13 0.54 -0.75 4.34 4.27 1f95A1 ALA 6 HB3 -0.23 0.00 0.02 -0.04 1.41 1.17 1f95A1 VAL 7 H 0.11 0.21 0.01 -0.55 8.24 8.02 1f95A1 VAL 7 HA 0.07 0.14 0.78 -0.75 4.13 4.36 1f95A1 VAL 7 HB 0.31 -0.11 0.25 -0.04 2.12 2.53 1f95A1 VAL 7 HG13 0.19 0.02 -0.06 -0.04 0.97 1.07 1f95A1 VAL 7 HG23 0.11 0.10 -0.23 -0.04 0.95 0.88 1f95A1 ILE 8 H 0.02 0.16 0.02 -0.55 8.25 7.91 1f95A1 ILE 8 HA 0.17 0.04 0.62 -0.75 4.18 4.26 1f95A1 ILE 8 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1f95A1 ILE 8 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.40 1f95A1 ILE 8 HG13 0.03 0.04 -0.02 -0.04 1.21 1.22 1f95A1 ILE 8 HG23 0.06 0.03 -0.22 -0.04 0.93 0.75 1f95A1 ILE 8 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 1f95A1 LYS 9 H 0.10 0.38 0.45 -0.55 8.42 8.79 1f95A1 LYS 9 HA 0.05 0.21 0.94 -0.75 4.32 4.76 1f95A1 LYS 9 HB2 -0.07 -0.06 0.05 -0.04 1.87 1.75 1f95A1 LYS 9 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.76 1f95A1 LYS 9 HG2 0.00 0.14 -0.08 -0.04 1.46 1.48 1f95A1 LYS 9 HG3 -0.36 -0.06 -0.03 -0.04 1.46 0.97 1f95A1 LYS 9 HD2 0.50 -0.01 -0.06 -0.04 1.69 2.07 1f95A1 LYS 9 HD3 0.22 -0.03 -0.02 -0.04 1.68 1.82 1f95A1 LYS 9 HE2 0.08 -0.01 0.10 -0.04 2.99 3.12 1f95A1 LYS 9 HE3 0.13 0.10 -0.51 -0.04 2.99 2.66 1f95A1 ASN 10 H 0.04 0.36 0.34 -0.55 8.53 8.72 1f95A1 ASN 10 HA 0.04 0.21 0.88 -0.75 4.76 5.14 1f95A1 ASN 10 HB2 -0.07 -0.06 0.04 -0.04 2.88 2.74 1f95A1 ASN 10 HB3 0.17 0.00 -0.07 -0.04 2.79 2.85 1f95A1 ASN 10 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.94 1f95A1 ASN 10 HD22 0.07 -0.03 -0.07 -0.04 7.74 7.68 1f95A1 ALA 11 H 0.08 0.29 0.13 -0.55 8.40 8.35 1f95A1 ALA 11 HA -0.08 0.07 0.73 -0.75 4.34 4.30 1f95A1 ALA 11 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1f95A1 ASP 12 H 0.05 0.87 0.19 -0.55 8.40 8.96 1f95A1 ASP 12 HA 0.09 0.14 0.69 -0.75 4.63 4.80 1f95A1 ASP 12 HB2 0.30 -0.04 0.07 -0.04 2.71 3.00 1f95A1 ASP 12 HB3 0.13 -0.06 0.15 -0.04 2.70 2.88 1f95A1 MET 13 H 0.04 0.30 0.07 -0.55 8.47 8.34 1f95A1 MET 13 HA -0.02 0.07 0.43 -0.75 4.52 4.25 1f95A1 MET 13 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 1f95A1 MET 13 HB3 0.00 -0.14 -0.42 -0.04 2.03 1.44 1f95A1 MET 13 HG2 0.04 -0.10 -0.21 -0.04 2.63 2.33 1f95A1 MET 13 HG3 0.05 0.00 -0.25 -0.04 2.56 2.33 1f95A1 MET 13 HE3 0.40 0.02 -0.16 -0.04 2.10 2.31 1f95A1 SER 14 H -0.08 0.31 0.21 -0.55 8.46 8.36 1f95A1 SER 14 HA 0.00 0.06 0.43 -0.75 4.49 4.23 1f95A1 SER 14 HB2 -0.02 0.16 0.21 -0.04 3.95 4.26 1f95A1 SER 14 HB3 -0.03 -0.03 0.17 -0.04 3.93 4.00 1f95A1 GLU 15 H 0.01 0.19 0.23 -0.55 8.60 8.49 1f95A1 GLU 15 HA 0.02 0.14 0.44 -0.75 4.29 4.14 1f95A1 GLU 15 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1f95A1 GLU 15 HB3 0.02 0.08 0.18 -0.04 1.99 2.22 1f95A1 GLU 15 HG2 0.02 -0.06 0.18 -0.04 2.34 2.43 1f95A1 GLU 15 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1f95A1 GLU 16 H 0.02 0.11 -0.09 -0.55 8.60 8.10 1f95A1 GLU 16 HA 0.02 0.11 0.40 -0.75 4.29 4.07 1f95A1 GLU 16 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1f95A1 GLU 16 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1f95A1 GLU 16 HG2 0.04 0.02 -0.20 -0.04 2.34 2.16 1f95A1 GLU 16 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1f95A1 MET 17 H 0.02 0.01 -0.44 -0.55 8.47 7.52 1f95A1 MET 17 HA 0.04 0.11 0.39 -0.75 4.52 4.31 1f95A1 MET 17 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.08 1f95A1 MET 17 HB3 -0.04 0.09 0.04 -0.04 2.03 2.08 1f95A1 MET 17 HG2 -0.07 -0.02 -0.16 -0.04 2.63 2.34 1f95A1 MET 17 HG3 -1.09 0.02 0.02 -0.04 2.56 1.47 1f95A1 MET 17 HE3 -0.06 -0.01 0.06 -0.04 2.10 2.04 1f95A1 GLN 18 H 0.05 0.77 -0.11 -0.55 8.47 8.63 1f95A1 GLN 18 HA 0.15 0.05 0.37 -0.75 4.36 4.17 1f95A1 GLN 18 HB2 0.08 -0.04 0.00 -0.04 2.15 2.15 1f95A1 GLN 18 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.02 1f95A1 GLN 18 HG2 0.04 0.14 0.21 -0.04 2.40 2.74 1f95A1 GLN 18 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 1f95A1 GLN 18 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 1f95A1 GLN 18 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 1f95A1 GLN 19 H 0.05 0.68 -0.14 -0.55 8.47 8.51 1f95A1 GLN 19 HA -0.00 0.02 0.44 -0.75 4.36 4.06 1f95A1 GLN 19 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 1f95A1 GLN 19 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1f95A1 GLN 19 HG2 0.01 0.16 0.09 -0.04 2.40 2.62 1f95A1 GLN 19 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 1f95A1 GLN 19 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 1f95A1 GLN 19 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 1f95A1 ASP 20 H 0.08 0.45 -0.40 -0.55 8.40 7.98 1f95A1 ASP 20 HA 0.05 0.01 0.38 -0.75 4.63 4.31 1f95A1 ASP 20 HB2 0.05 0.11 0.14 -0.04 2.71 2.96 1f95A1 ASP 20 HB3 0.09 0.18 0.17 -0.04 2.70 3.09 1f95A1 SER 21 H 0.27 0.40 -0.40 -0.55 8.46 8.19 1f95A1 SER 21 HA 0.46 0.03 0.35 -0.75 4.49 4.59 1f95A1 SER 21 HB2 0.29 0.02 0.02 -0.04 3.95 4.24 1f95A1 SER 21 HB3 0.30 0.20 0.08 -0.04 3.93 4.47 1f95A1 VAL 22 H 0.13 0.42 -0.29 -0.55 8.24 7.95 1f95A1 VAL 22 HA -0.33 0.02 0.35 -0.75 4.13 3.42 1f95A1 VAL 22 HB -0.11 0.19 0.17 -0.04 2.12 2.33 1f95A1 VAL 22 HG13 -0.35 -0.02 -0.08 -0.04 0.97 0.47 1f95A1 VAL 22 HG23 -0.39 0.01 -0.00 -0.04 0.95 0.53 1f95A1 GLU 23 H 0.05 0.54 -0.21 -0.55 8.60 8.43 1f95A1 GLU 23 HA 0.02 0.06 0.53 -0.75 4.29 4.14 1f95A1 GLU 23 HB2 0.04 0.12 0.11 -0.04 2.09 2.31 1f95A1 GLU 23 HB3 0.03 -0.03 0.03 -0.04 1.99 1.99 1f95A1 GLU 23 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1f95A1 GLU 23 HG3 -0.00 0.15 0.04 -0.04 2.34 2.49 1f95A1 CYS 24 H 0.15 0.56 -0.18 -0.55 8.50 8.48 1f95A1 CYS 24 HA 0.15 0.02 0.40 -0.75 4.58 4.40 1f95A1 CYS 24 HB2 0.25 0.08 0.06 -0.04 2.97 3.32 1f95A1 CYS 24 HB3 0.31 0.02 0.14 -0.04 2.97 3.40 1f95A1 ALA 25 H 0.20 0.58 -0.34 -0.55 8.40 8.29 1f95A1 ALA 25 HA 0.11 0.04 0.49 -0.75 4.34 4.22 1f95A1 ALA 25 HB3 0.30 0.03 0.01 -0.04 1.41 1.71 1f95A1 THR 26 H 0.10 0.50 -0.12 -0.55 8.28 8.21 1f95A1 THR 26 HA 0.06 0.03 0.38 -0.75 4.39 4.10 1f95A1 THR 26 HB 0.02 -0.00 0.21 -0.04 4.32 4.52 1f95A1 THR 26 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 1f95A1 GLN 27 H 0.06 0.71 -0.10 -0.55 8.47 8.59 1f95A1 GLN 27 HA 0.02 0.04 0.39 -0.75 4.36 4.06 1f95A1 GLN 27 HB2 0.08 0.07 0.08 -0.04 2.15 2.33 1f95A1 GLN 27 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 1f95A1 GLN 27 HG2 0.04 0.14 0.11 -0.04 2.40 2.65 1f95A1 GLN 27 HG3 0.04 -0.06 -0.02 -0.04 2.39 2.30 1f95A1 GLN 27 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.89 1f95A1 GLN 27 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1f95A1 ALA 28 H 0.07 0.33 -0.48 -0.55 8.40 7.77 1f95A1 ALA 28 HA -0.17 -0.02 0.37 -0.75 4.34 3.77 1f95A1 ALA 28 HB3 0.08 -0.03 0.16 -0.04 1.41 1.58 1f95A1 LEU 29 H 0.05 0.64 -0.23 -0.55 8.37 8.29 1f95A1 LEU 29 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 1f95A1 LEU 29 HB2 0.04 0.14 0.14 -0.04 1.64 1.92 1f95A1 LEU 29 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 1f95A1 LEU 29 HG 0.06 0.23 0.05 -0.04 1.64 1.94 1f95A1 LEU 29 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.82 1f95A1 LEU 29 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.80 1f95A1 GLU 30 H 0.02 0.44 -0.17 -0.55 8.60 8.35 1f95A1 GLU 30 HA 0.00 0.02 0.36 -0.75 4.29 3.92 1f95A1 GLU 30 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.02 1f95A1 GLU 30 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 1f95A1 GLU 30 HG2 0.00 -0.11 0.00 -0.04 2.34 2.20 1f95A1 GLU 30 HG3 0.01 0.11 0.25 -0.04 2.34 2.67 1f95A1 LYS 31 H 0.01 0.28 -0.58 -0.55 8.42 7.58 1f95A1 LYS 31 HA -0.13 0.03 0.56 -0.75 4.32 4.03 1f95A1 LYS 31 HB2 0.06 0.09 0.17 -0.04 1.87 2.16 1f95A1 LYS 31 HB3 -0.35 -0.11 -0.02 -0.04 1.79 1.26 1f95A1 LYS 31 HG2 -0.09 -0.07 -0.02 -0.04 1.46 1.24 1f95A1 LYS 31 HG3 -0.04 0.27 0.00 -0.04 1.46 1.65 1f95A1 LYS 31 HD2 -0.21 -0.01 -0.15 -0.04 1.69 1.28 1f95A1 LYS 31 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.47 1f95A1 LYS 31 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 1f95A1 LYS 31 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.89 1f95A1 TYR 32 H 0.22 0.67 0.08 -0.55 8.29 8.71 1f95A1 TYR 32 HA -0.03 0.14 0.93 -0.75 4.56 4.84 1f95A1 TYR 32 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 1f95A1 TYR 32 HB3 -0.02 -0.13 0.05 -0.04 2.98 2.83 1f95A1 TYR 32 HD2 -0.09 0.10 0.02 -0.04 7.15 7.14 1f95A1 TYR 32 HE2 -0.20 -0.01 -0.04 -0.04 6.85 6.56 1f95A1 ASN 33 H 0.05 0.14 0.09 -0.55 8.53 8.27 1f95A1 ASN 33 HA 0.03 0.29 0.68 -0.75 4.76 5.01 1f95A1 ASN 33 HB2 0.02 -0.05 0.14 -0.04 2.88 2.94 1f95A1 ASN 33 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 1f95A1 ASN 33 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1f95A1 ASN 33 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.66 1f95A1 ILE 34 H 0.09 0.25 -0.69 -0.55 8.25 7.34 1f95A1 ILE 34 HA 0.02 0.14 0.67 -0.75 4.18 4.26 1f95A1 ILE 34 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 1f95A1 ILE 34 HG12 0.03 0.07 -0.56 -0.04 1.49 0.99 1f95A1 ILE 34 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 1f95A1 ILE 34 HG23 0.00 -0.05 -0.00 -0.04 0.93 0.83 1f95A1 ILE 34 HD13 0.01 0.02 0.18 -0.04 0.88 1.05 1f95A1 GLU 35 H -0.00 0.26 0.09 -0.55 8.60 8.40 1f95A1 GLU 35 HA -0.02 0.11 0.31 -0.75 4.29 3.93 1f95A1 GLU 35 HB2 -0.06 0.11 -0.03 -0.04 2.09 2.07 1f95A1 GLU 35 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1f95A1 GLU 35 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.16 1f95A1 GLU 35 HG3 -0.07 0.10 0.14 -0.04 2.34 2.46 1f95A1 LYS 36 H -0.03 0.05 -0.46 -0.55 8.42 7.43 1f95A1 LYS 36 HA -0.06 0.10 0.45 -0.75 4.32 4.05 1f95A1 LYS 36 HB2 -0.03 0.03 0.10 -0.04 1.87 1.92 1f95A1 LYS 36 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1f95A1 LYS 36 HG2 -0.03 0.01 -0.21 -0.04 1.46 1.19 1f95A1 LYS 36 HG3 -0.04 0.01 0.04 -0.04 1.46 1.44 1f95A1 LYS 36 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.64 1f95A1 LYS 36 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1f95A1 LYS 36 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1f95A1 LYS 36 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1f95A1 ASP 37 H -0.03 0.22 -0.07 -0.55 8.40 7.97 1f95A1 ASP 37 HA -0.14 0.06 0.42 -0.75 4.63 4.21 1f95A1 ASP 37 HB2 -0.02 0.08 0.07 -0.04 2.71 2.79 1f95A1 ASP 37 HB3 -0.43 0.03 0.04 -0.04 2.70 2.30 1f95A1 ILE 38 H -0.09 0.30 -0.42 -0.55 8.25 7.49 1f95A1 ILE 38 HA -0.15 0.08 0.29 -0.75 4.18 3.65 1f95A1 ILE 38 HB -0.05 0.13 0.10 -0.04 1.89 2.03 1f95A1 ILE 38 HG12 -0.01 0.13 -0.29 -0.04 1.49 1.28 1f95A1 ILE 38 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 1f95A1 ILE 38 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1f95A1 ILE 38 HD13 0.03 0.03 -0.35 -0.04 0.88 0.56 1f95A1 ALA 39 H -0.07 0.55 -0.11 -0.55 8.40 8.22 1f95A1 ALA 39 HA -0.06 0.01 0.26 -0.75 4.34 3.79 1f95A1 ALA 39 HB3 -0.06 0.05 -0.05 -0.04 1.41 1.31 1f95A1 ALA 40 H -0.08 0.46 -0.15 -0.55 8.40 8.08 1f95A1 ALA 40 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 1f95A1 ALA 40 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1f95A1 HIS 41 H -0.09 0.54 -0.37 -0.55 8.41 7.94 1f95A1 HIS 41 HA -0.11 0.01 0.48 -0.75 4.63 4.26 1f95A1 HIS 41 HB2 -0.51 -0.01 0.08 -0.04 3.26 2.78 1f95A1 HIS 41 HB3 -0.25 0.13 0.21 -0.04 3.20 3.25 1f95A1 HIS 41 HD2 0.10 -0.02 -0.01 -0.04 6.97 7.00 1f95A1 HIS 41 HE1 0.06 -0.01 -0.08 -0.04 7.75 7.68 1f95A1 ILE 42 H 0.04 0.78 0.06 -0.55 8.25 8.58 1f95A1 ILE 42 HA 0.04 0.02 0.35 -0.75 4.18 3.83 1f95A1 ILE 42 HB -0.08 0.04 0.05 -0.04 1.89 1.86 1f95A1 ILE 42 HG12 0.15 0.04 -0.19 -0.04 1.49 1.45 1f95A1 ILE 42 HG13 0.09 0.25 0.06 -0.04 1.21 1.57 1f95A1 ILE 42 HG23 -0.22 -0.03 -0.15 -0.04 0.93 0.48 1f95A1 ILE 42 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.64 1f95A1 LYS 43 H -0.07 0.77 -0.22 -0.55 8.42 8.35 1f95A1 LYS 43 HA -0.04 -0.04 0.29 -0.75 4.32 3.77 1f95A1 LYS 43 HB2 -0.03 0.04 0.04 -0.04 1.87 1.87 1f95A1 LYS 43 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 1f95A1 LYS 43 HG2 0.11 -0.03 -0.06 -0.04 1.46 1.45 1f95A1 LYS 43 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1f95A1 LYS 43 HD2 0.01 0.03 -0.13 -0.04 1.69 1.56 1f95A1 LYS 43 HD3 0.07 -0.12 -0.58 -0.04 1.68 1.01 1f95A1 LYS 43 HE2 0.14 -0.18 0.10 -0.04 2.99 3.01 1f95A1 LYS 43 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1f95A1 LYS 44 H -0.06 0.54 -0.12 -0.55 8.42 8.22 1f95A1 LYS 44 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1f95A1 LYS 44 HB2 -0.06 -0.05 0.02 -0.04 1.87 1.75 1f95A1 LYS 44 HB3 -0.05 0.03 0.15 -0.04 1.79 1.89 1f95A1 LYS 44 HG2 -0.15 0.22 0.36 -0.04 1.46 1.84 1f95A1 LYS 44 HG3 -0.20 -0.02 0.03 -0.04 1.46 1.23 1f95A1 LYS 44 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.60 1f95A1 LYS 44 HD3 -0.09 -0.04 0.04 -0.04 1.68 1.55 1f95A1 LYS 44 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1f95A1 LYS 44 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1f95A1 GLU 45 H -0.14 0.52 -0.32 -0.55 8.60 8.11 1f95A1 GLU 45 HA -0.15 0.03 0.40 -0.75 4.29 3.82 1f95A1 GLU 45 HB2 -0.01 0.14 0.11 -0.04 2.09 2.29 1f95A1 GLU 45 HB3 -0.15 -0.07 -0.00 -0.04 1.99 1.73 1f95A1 GLU 45 HG2 -0.53 0.28 0.08 -0.04 2.34 2.13 1f95A1 GLU 45 HG3 -0.37 -0.04 -0.03 -0.04 2.34 1.86 1f95A1 PHE 46 H 0.10 0.54 -0.19 -0.55 8.34 8.23 1f95A1 PHE 46 HA -0.36 0.01 0.52 -0.75 4.62 4.04 1f95A1 PHE 46 HB2 -0.69 0.14 0.10 -0.04 3.15 2.66 1f95A1 PHE 46 HB3 -2.51 -0.03 -0.10 -0.04 3.06 0.37 1f95A1 PHE 46 HD2 -1.58 0.10 -0.04 -0.04 7.28 5.72 1f95A1 PHE 46 HE2 -0.20 -0.00 -0.11 -0.04 7.38 7.02 1f95A1 PHE 46 HZ -0.01 -0.07 -0.16 -0.04 7.32 7.05 1f95A1 ASP 47 H -0.02 0.70 -0.12 -0.55 8.40 8.41 1f95A1 ASP 47 HA 0.33 0.09 -0.05 -0.75 4.63 4.25 1f95A1 ASP 47 HB2 0.08 0.11 0.05 -0.04 2.71 2.91 1f95A1 ASP 47 HB3 0.14 -0.03 0.04 -0.04 2.70 2.81 1f95A1 LYS 48 H -0.07 0.21 -0.66 -0.55 8.42 7.35 1f95A1 LYS 48 HA -0.02 0.08 0.63 -0.75 4.32 4.26 1f95A1 LYS 48 HB2 -0.06 0.12 0.09 -0.04 1.87 1.98 1f95A1 LYS 48 HB3 -0.12 0.05 0.15 -0.04 1.79 1.83 1f95A1 LYS 48 HG2 -0.07 -0.05 -0.03 -0.04 1.46 1.27 1f95A1 LYS 48 HG3 -0.07 -0.00 -0.15 -0.04 1.46 1.20 1f95A1 LYS 48 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1f95A1 LYS 48 HD3 -0.02 0.03 0.09 -0.04 1.68 1.74 1f95A1 LYS 48 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1f95A1 LYS 48 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.96 1f95A1 LYS 49 H -0.24 0.45 0.01 -0.55 8.42 8.08 1f95A1 LYS 49 HA -0.19 0.13 0.71 -0.75 4.32 4.22 1f95A1 LYS 49 HB2 -0.39 0.01 0.10 -0.04 1.87 1.56 1f95A1 LYS 49 HB3 -0.91 -0.03 0.14 -0.04 1.79 0.94 1f95A1 LYS 49 HG2 -0.28 0.00 0.04 -0.04 1.46 1.18 1f95A1 LYS 49 HG3 -0.46 -0.05 -0.01 -0.04 1.46 0.90 1f95A1 LYS 49 HD2 -1.33 -0.03 -0.21 -0.04 1.69 0.07 1f95A1 LYS 49 HD3 -0.35 0.06 -0.29 -0.04 1.68 1.06 1f95A1 LYS 49 HE2 -0.27 -0.04 -0.05 -0.04 2.99 2.59 1f95A1 LYS 49 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.74 1f95A1 TYR 50 H -0.30 0.33 0.16 -0.55 8.29 7.93 1f95A1 TYR 50 HA 0.12 0.04 0.63 -0.75 4.56 4.60 1f95A1 TYR 50 HB2 0.18 0.18 0.04 -0.04 3.06 3.41 1f95A1 TYR 50 HB3 0.69 -0.06 0.08 -0.04 2.98 3.65 1f95A1 TYR 50 HD2 -0.55 -0.00 0.04 -0.04 7.15 6.59 1f95A1 TYR 50 HE2 -1.35 -0.03 -0.05 -0.04 6.85 5.38 1f95A1 ASN 51 H 0.16 -0.01 -0.57 -0.55 8.53 7.57 1f95A1 ASN 51 HA 0.14 0.29 0.33 -0.75 4.76 4.77 1f95A1 ASN 51 HB2 0.19 0.23 0.42 -0.04 2.88 3.67 1f95A1 ASN 51 HB3 0.12 -0.07 0.10 -0.04 2.79 2.90 1f95A1 ASN 51 HD21 0.06 -0.06 -0.07 -0.04 7.03 6.92 1f95A1 ASN 51 HD22 0.08 -0.05 -0.03 -0.04 7.74 7.70 1f95A1 PRO 52 HA 0.35 -0.15 0.37 -0.51 4.44 4.50 1f95A1 PRO 52 HB2 0.08 0.00 0.01 -0.04 2.28 2.33 1f95A1 PRO 52 HB3 0.12 -0.03 0.16 -0.04 2.02 2.23 1f95A1 PRO 52 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 1f95A1 PRO 52 HG3 0.07 0.02 0.10 -0.04 2.03 2.18 1f95A1 PRO 52 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 1f95A1 PRO 52 HD3 0.12 0.29 0.27 -0.04 3.65 4.29 1f95A1 THR 53 H -0.09 0.08 0.15 -0.55 8.28 7.87 1f95A1 THR 53 HA 0.20 0.02 0.45 -0.75 4.39 4.31 1f95A1 THR 53 HB 0.03 -0.10 0.11 -0.04 4.32 4.31 1f95A1 THR 53 HG23 0.10 0.05 -0.12 -0.04 1.22 1.21 1f95A1 TRP 54 H 0.40 0.20 0.10 -0.55 7.97 8.11 1f95A1 TRP 54 HA -0.01 0.14 0.86 -0.75 4.62 4.86 1f95A1 TRP 54 HB2 0.04 0.03 -0.03 -0.04 3.23 3.24 1f95A1 TRP 54 HB3 -0.06 -0.00 -0.20 -0.04 3.23 2.93 1f95A1 TRP 54 HD1 0.14 -0.14 -0.40 -0.04 7.22 6.78 1f95A1 TRP 54 HE1 0.27 0.44 -0.39 -0.04 10.20 10.48 1f95A1 TRP 54 HE3 -0.09 -0.05 -0.25 -0.04 7.59 7.16 1f95A1 TRP 54 HZ2 0.22 0.09 -0.06 -0.04 7.44 7.65 1f95A1 TRP 54 HZ3 0.05 -0.04 -0.27 -0.04 7.13 6.83 1f95A1 TRP 54 HH2 -0.11 -0.03 -0.06 -0.04 7.19 6.95 1f95A1 HIS 55 H -0.16 0.74 0.22 -0.55 8.41 8.67 1f95A1 HIS 55 HA -0.14 0.15 0.92 -0.75 4.63 4.81 1f95A1 HIS 55 HB2 -1.63 0.07 0.07 -0.04 3.26 1.73 1f95A1 HIS 55 HB3 -0.31 -0.01 -0.06 -0.04 3.20 2.78 1f95A1 HIS 55 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1f95A1 HIS 55 HE1 -0.08 -0.02 -0.45 -0.04 7.75 7.15 1f95A1 CYS 56 H -0.02 0.22 0.12 -0.55 8.50 8.28 1f95A1 CYS 56 HA 0.04 0.38 1.06 -0.75 4.58 5.31 1f95A1 CYS 56 HB2 -0.07 -0.06 -0.19 -0.04 2.97 2.61 1f95A1 CYS 56 HB3 -0.05 -0.00 0.06 -0.04 2.97 2.94 1f95A1 ILE 57 H 0.04 0.71 0.32 -0.55 8.25 8.77 1f95A1 ILE 57 HA -0.04 0.17 0.86 -0.75 4.18 4.42 1f95A1 ILE 57 HB 0.26 -0.07 -0.09 -0.04 1.89 1.94 1f95A1 ILE 57 HG12 0.27 0.00 -0.20 -0.04 1.49 1.51 1f95A1 ILE 57 HG13 0.10 0.15 -0.30 -0.04 1.21 1.12 1f95A1 ILE 57 HG23 -0.31 -0.03 -0.12 -0.04 0.93 0.43 1f95A1 ILE 57 HD13 0.39 0.01 -0.47 -0.04 0.88 0.76 1f95A1 VAL 58 H -0.16 0.22 0.08 -0.55 8.24 7.83 1f95A1 VAL 58 HA -0.04 0.42 0.81 -0.75 4.13 4.58 1f95A1 VAL 58 HB -0.07 -0.01 0.13 -0.04 2.12 2.13 1f95A1 VAL 58 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.90 1f95A1 VAL 58 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.64 1f95A1 GLY 59 H 0.09 0.49 0.21 -0.55 8.43 8.68 1f95A1 GLY 59 HA2 -0.07 0.09 0.65 -0.51 4.01 4.17 1f95A1 GLY 59 HA3 -0.27 0.04 0.25 -0.51 4.01 3.52 1f95A1 ARG 60 H 0.04 0.17 0.19 -0.55 8.46 8.30 1f95A1 ARG 60 HA 0.09 0.11 0.51 -0.75 4.34 4.30 1f95A1 ARG 60 HB2 0.05 0.01 0.12 -0.04 1.90 2.05 1f95A1 ARG 60 HB3 0.05 0.06 0.09 -0.04 1.80 1.96 1f95A1 ARG 60 HG2 0.04 0.05 0.05 -0.04 1.67 1.77 1f95A1 ARG 60 HG3 0.03 -0.09 0.13 -0.04 1.67 1.70 1f95A1 ARG 60 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1f95A1 ARG 60 HD3 0.02 -0.00 0.06 -0.04 3.22 3.26 1f95A1 ASN 61 H 0.20 0.05 -0.15 -0.55 8.53 8.08 1f95A1 ASN 61 HA 0.22 0.09 0.43 -0.75 4.76 4.75 1f95A1 ASN 61 HB2 0.09 0.01 0.01 -0.04 2.88 2.94 1f95A1 ASN 61 HB3 0.07 0.23 0.06 -0.04 2.79 3.11 1f95A1 ASN 61 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.97 1f95A1 ASN 61 HD22 0.04 0.05 -0.06 -0.04 7.74 7.73 1f95A1 PHE 62 H 0.10 0.32 0.15 -0.55 8.34 8.35 1f95A1 PHE 62 HA 0.05 0.10 0.34 -0.75 4.62 4.35 1f95A1 PHE 62 HB2 0.06 -0.05 0.14 -0.04 3.15 3.26 1f95A1 PHE 62 HB3 0.05 0.24 0.02 -0.04 3.06 3.33 1f95A1 PHE 62 HD2 0.09 -0.08 -0.43 -0.04 7.28 6.82 1f95A1 PHE 62 HE2 0.13 0.04 -0.20 -0.04 7.38 7.31 1f95A1 PHE 62 HZ 0.11 -0.02 -0.32 -0.04 7.32 7.04 1f95A1 GLY 63 H 0.24 0.28 0.13 -0.55 8.43 8.53 1f95A1 GLY 63 HA2 -0.22 0.08 0.53 -0.51 4.01 3.89 1f95A1 GLY 63 HA3 -0.04 0.07 0.27 -0.51 4.01 3.80 1f95A1 SER 64 H -0.03 0.25 0.11 -0.55 8.46 8.24 1f95A1 SER 64 HA 0.13 0.13 0.65 -0.75 4.49 4.64 1f95A1 SER 64 HB2 0.19 0.08 -0.11 -0.04 3.95 4.07 1f95A1 SER 64 HB3 0.26 0.07 -0.23 -0.04 3.93 3.98 1f95A1 TYR 65 H 0.19 0.20 0.11 -0.55 8.29 8.25 1f95A1 TYR 65 HA -0.02 0.17 0.90 -0.75 4.56 4.85 1f95A1 TYR 65 HB2 -0.00 -0.01 0.00 -0.04 3.06 3.01 1f95A1 TYR 65 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 1f95A1 TYR 65 HD2 -0.03 -0.05 0.06 -0.04 7.15 7.09 1f95A1 TYR 65 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1f95A1 VAL 66 H 0.23 0.25 0.13 -0.55 8.24 8.30 1f95A1 VAL 66 HA -0.04 0.13 0.67 -0.75 4.13 4.13 1f95A1 VAL 66 HB 0.36 0.08 -0.11 -0.04 2.12 2.41 1f95A1 VAL 66 HG13 0.26 0.01 -0.33 -0.04 0.97 0.86 1f95A1 VAL 66 HG23 -0.35 -0.01 -0.21 -0.04 0.95 0.33 1f95A1 THR 67 H -0.03 0.20 0.13 -0.55 8.28 8.03 1f95A1 THR 67 HA -0.10 0.13 0.95 -0.75 4.39 4.61 1f95A1 THR 67 HB -0.11 0.00 0.12 -0.04 4.32 4.29 1f95A1 THR 67 HG23 -0.17 0.06 -0.01 -0.04 1.22 1.07 1f95A1 HIS 68 H -0.26 0.10 0.16 -0.55 8.41 7.86 1f95A1 HIS 68 HA -0.02 0.25 1.03 -0.75 4.63 5.13 1f95A1 HIS 68 HB2 0.11 0.10 0.22 -0.04 3.26 3.64 1f95A1 HIS 68 HB3 0.34 -0.10 -0.11 -0.04 3.20 3.28 1f95A1 HIS 68 HD2 -0.49 0.01 0.01 -0.04 6.97 6.46 1f95A1 HIS 68 HE1 -0.06 -0.14 -0.06 -0.04 7.75 7.46 1f95A1 GLU 69 H 0.09 0.40 0.20 -0.55 8.60 8.74 1f95A1 GLU 69 HA -0.13 0.16 0.62 -0.75 4.29 4.19 1f95A1 GLU 69 HB2 -0.13 -0.00 0.23 -0.04 2.09 2.14 1f95A1 GLU 69 HB3 -0.12 0.02 0.20 -0.04 1.99 2.05 1f95A1 GLU 69 HG2 -0.17 0.01 -0.18 -0.04 2.34 1.96 1f95A1 GLU 69 HG3 -0.22 0.02 0.03 -0.04 2.34 2.13 1f95A1 THR 70 H 0.02 0.25 0.18 -0.55 8.28 8.18 1f95A1 THR 70 HA 0.19 0.14 0.78 -0.75 4.39 4.75 1f95A1 THR 70 HB 0.04 0.00 0.05 -0.04 4.32 4.38 1f95A1 THR 70 HG23 0.06 -0.03 -0.03 -0.04 1.22 1.19 1f95A1 LYS 71 H 0.16 0.20 0.13 -0.55 8.42 8.36 1f95A1 LYS 71 HA 0.06 0.04 0.24 -0.75 4.32 3.91 1f95A1 LYS 71 HB2 0.19 0.30 0.10 -0.04 1.87 2.42 1f95A1 LYS 71 HB3 -0.01 -0.14 0.26 -0.04 1.79 1.85 1f95A1 LYS 71 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 1f95A1 LYS 71 HG3 0.09 -0.04 -0.24 -0.04 1.46 1.23 1f95A1 LYS 71 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1f95A1 LYS 71 HD3 0.09 0.07 -0.04 -0.04 1.68 1.76 1f95A1 LYS 71 HE2 0.03 -0.04 0.07 -0.04 2.99 3.01 1f95A1 LYS 71 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1f95A1 HIS 72 H 0.21 0.00 -0.57 -0.55 8.41 7.50 1f95A1 HIS 72 HA 0.04 0.12 0.76 -0.75 4.63 4.79 1f95A1 HIS 72 HB2 -0.25 -0.08 0.12 -0.04 3.26 3.02 1f95A1 HIS 72 HB3 -0.87 -0.06 0.14 -0.04 3.20 2.37 1f95A1 HIS 72 HD2 0.11 0.00 -0.01 -0.04 6.97 7.03 1f95A1 HIS 72 HE1 0.04 -0.05 0.04 -0.04 7.75 7.74 1f95A1 PHE 73 H 0.10 0.33 -0.15 -0.55 8.34 8.07 1f95A1 PHE 73 HA 0.01 0.15 0.76 -0.75 4.62 4.79 1f95A1 PHE 73 HB2 -0.97 0.09 -0.10 -0.04 3.15 2.13 1f95A1 PHE 73 HB3 -0.40 -0.02 -0.02 -0.04 3.06 2.58 1f95A1 PHE 73 HD2 -0.19 -0.03 -0.14 -0.04 7.28 6.88 1f95A1 PHE 73 HE2 -0.25 -0.01 -0.15 -0.04 7.38 6.93 1f95A1 PHE 73 HZ -0.16 0.01 -0.11 -0.04 7.32 7.02 1f95A1 ILE 74 H -0.55 0.75 0.36 -0.55 8.25 8.27 1f95A1 ILE 74 HA -0.43 0.02 0.52 -0.75 4.18 3.53 1f95A1 ILE 74 HB -0.02 0.01 -0.06 -0.04 1.89 1.77 1f95A1 ILE 74 HG12 0.05 0.04 -0.16 -0.04 1.49 1.38 1f95A1 ILE 74 HG13 0.04 0.06 0.25 -0.04 1.21 1.51 1f95A1 ILE 74 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 1f95A1 ILE 74 HD13 0.23 -0.05 -0.02 -0.04 0.88 1.01 1f95A1 TYR 75 H -0.15 0.90 0.43 -0.55 8.29 8.93 1f95A1 TYR 75 HA -0.41 0.25 0.92 -0.75 4.56 4.56 1f95A1 TYR 75 HB2 -0.40 0.04 -0.12 -0.04 3.06 2.54 1f95A1 TYR 75 HB3 -0.28 -0.09 0.09 -0.04 2.98 2.65 1f95A1 TYR 75 HD2 -0.29 -0.05 -0.27 -0.04 7.15 6.50 1f95A1 TYR 75 HE2 -0.86 0.01 -0.15 -0.04 6.85 5.80 1f95A1 PHE 76 H -1.07 0.57 0.27 -0.55 8.34 7.56 1f95A1 PHE 76 HA -0.15 0.10 0.65 -0.75 4.62 4.46 1f95A1 PHE 76 HB2 -0.05 -0.09 -0.38 -0.04 3.15 2.59 1f95A1 PHE 76 HB3 -0.07 0.07 -0.12 -0.04 3.06 2.89 1f95A1 PHE 76 HD2 -0.07 -0.01 -0.45 -0.04 7.28 6.70 1f95A1 PHE 76 HE2 -0.04 -0.00 -0.21 -0.04 7.38 7.08 1f95A1 PHE 76 HZ -0.03 0.14 -0.26 -0.04 7.32 7.13 1f95A1 TYR 77 H 0.09 0.63 0.23 -0.55 8.29 8.69 1f95A1 TYR 77 HA 0.07 0.17 0.70 -0.75 4.56 4.75 1f95A1 TYR 77 HB2 0.11 -0.01 0.12 -0.04 3.06 3.24 1f95A1 TYR 77 HB3 0.09 0.05 -0.24 -0.04 2.98 2.83 1f95A1 TYR 77 HD2 0.12 0.03 -0.08 -0.04 7.15 7.18 1f95A1 TYR 77 HE2 0.15 -0.00 -0.04 -0.04 6.85 6.92 1f95A1 LEU 78 H 0.21 0.87 0.21 -0.55 8.37 9.12 1f95A1 LEU 78 HA 0.13 0.29 0.80 -0.75 4.35 4.82 1f95A1 LEU 78 HB2 0.27 -0.05 -0.19 -0.04 1.64 1.63 1f95A1 LEU 78 HB3 0.18 0.05 -0.01 -0.04 1.64 1.83 1f95A1 LEU 78 HG 0.08 -0.01 -0.37 -0.04 1.64 1.30 1f95A1 LEU 78 HD13 0.03 -0.05 -0.50 -0.04 0.93 0.37 1f95A1 LEU 78 HD23 0.10 0.01 -0.18 -0.04 0.89 0.79 1f95A1 GLY 79 H 0.07 0.56 -0.02 -0.55 8.43 8.50 1f95A1 GLY 79 HA2 0.04 -0.16 0.43 -0.51 4.01 3.82 1f95A1 GLY 79 HA3 0.05 0.12 0.44 -0.51 4.01 4.12 1f95A1 GLN 80 H 0.09 0.15 -0.46 -0.55 8.47 7.70 1f95A1 GLN 80 HA 0.02 -0.00 0.22 -0.75 4.36 3.85 1f95A1 GLN 80 HB2 0.03 0.28 0.37 -0.04 2.15 2.80 1f95A1 GLN 80 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1f95A1 GLN 80 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 1f95A1 GLN 80 HG3 0.03 -0.16 -0.59 -0.04 2.39 1.63 1f95A1 GLN 80 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1f95A1 GLN 80 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1f95A1 VAL 81 H 0.09 0.42 -0.81 -0.55 8.24 7.39 1f95A1 VAL 81 HA 0.11 0.09 0.56 -0.75 4.13 4.14 1f95A1 VAL 81 HB 0.07 -0.09 -0.09 -0.04 2.12 1.97 1f95A1 VAL 81 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1f95A1 VAL 81 HG23 0.08 -0.05 0.01 -0.04 0.95 0.94 1f95A1 ALA 82 H 0.24 0.57 0.29 -0.55 8.40 8.95 1f95A1 ALA 82 HA 0.27 0.03 0.53 -0.75 4.34 4.42 1f95A1 ALA 82 HB3 0.52 0.04 0.01 -0.04 1.41 1.95 1f95A1 ILE 83 H -0.59 0.29 0.14 -0.55 8.25 7.53 1f95A1 ILE 83 HA -0.22 0.28 1.06 -0.75 4.18 4.55 1f95A1 ILE 83 HB -0.73 0.06 0.20 -0.04 1.89 1.38 1f95A1 ILE 83 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 1f95A1 ILE 83 HG13 -0.02 0.02 -0.56 -0.04 1.21 0.61 1f95A1 ILE 83 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.44 1f95A1 ILE 83 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.87 1f95A1 LEU 84 H -0.16 0.65 0.25 -0.55 8.37 8.55 1f95A1 LEU 84 HA -0.39 0.13 1.02 -0.75 4.35 4.35 1f95A1 LEU 84 HB2 0.22 -0.04 -0.03 -0.04 1.64 1.75 1f95A1 LEU 84 HB3 0.22 -0.08 0.06 -0.04 1.64 1.80 1f95A1 LEU 84 HG 0.55 0.05 -0.36 -0.04 1.64 1.84 1f95A1 LEU 84 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 1f95A1 LEU 84 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 1f95A1 LEU 85 H -0.06 0.71 0.41 -0.55 8.37 8.87 1f95A1 LEU 85 HA 0.10 0.28 0.86 -0.75 4.35 4.85 1f95A1 LEU 85 HB2 -0.23 0.04 -0.24 -0.04 1.64 1.17 1f95A1 LEU 85 HB3 -0.13 -0.04 -0.03 -0.04 1.64 1.41 1f95A1 LEU 85 HG 0.21 -0.05 -0.30 -0.04 1.64 1.47 1f95A1 LEU 85 HD13 -0.24 -0.00 -0.16 -0.04 0.93 0.49 1f95A1 LEU 85 HD23 -1.40 -0.00 -0.15 -0.04 0.89 -0.71 1f95A1 PHE 86 H 0.09 0.46 0.20 -0.55 8.34 8.54 1f95A1 PHE 86 HA 0.04 0.04 0.38 -0.75 4.62 4.33 1f95A1 PHE 86 HB2 0.20 0.10 0.12 -0.04 3.15 3.52 1f95A1 PHE 86 HB3 0.18 0.04 0.06 -0.04 3.06 3.30 1f95A1 PHE 86 HD2 0.08 -0.03 -0.46 -0.04 7.28 6.82 1f95A1 PHE 86 HE2 0.06 -0.01 -0.32 -0.04 7.38 7.08 1f95A1 PHE 86 HZ 0.18 -0.01 -0.22 -0.04 7.32 7.23 1f95A1 LYS 87 H -0.31 0.55 0.28 -0.55 8.42 8.38 1f95A1 LYS 87 HA -0.52 0.13 0.94 -0.75 4.32 4.12 1f95A1 LYS 87 HB2 -0.52 -0.09 0.25 -0.04 1.87 1.47 1f95A1 LYS 87 HB3 -0.56 0.02 0.16 -0.04 1.79 1.36 1f95A1 LYS 87 HG2 -2.63 0.02 -0.24 -0.04 1.46 -1.44 1f95A1 LYS 87 HG3 -2.70 -0.11 0.00 -0.04 1.46 -1.39 1f95A1 LYS 87 HD2 -0.69 0.07 -0.11 -0.04 1.69 0.92 1f95A1 LYS 87 HD3 -1.02 -0.07 0.01 -0.04 1.68 0.56 1f95A1 LYS 87 HE2 -0.47 -0.15 0.02 -0.04 2.99 2.35 1f95A1 LYS 87 HE3 -0.40 0.04 -0.43 -0.04 2.99 2.15 1f95A1 SER 88 H -0.36 0.28 0.16 -0.55 8.46 8.00 1f95A1 SER 88 HA -0.19 0.11 0.62 -0.75 4.49 4.28 1f95A1 SER 88 HB2 -1.58 -0.10 0.03 -0.04 3.95 2.25 1f95A1 SER 88 HB3 -0.24 0.17 0.29 -0.04 3.93 4.11 1f95A1 GLY 89 H -0.14 0.12 0.05 -0.55 8.43 7.92 1f95A1 GLY 89 HA2 0.08 0.09 0.22 -0.51 4.01 3.90 1f95A1 GLY 89 HA3 -0.02 0.04 0.22 -0.51 4.01 3.74