============================================================================= 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 -9.157 13.279 -9.919 -99.200 -91.000 HIS 41 0.900 -9.687 10.668 -7.139 -99.200 -91.000 PHE 46 1.000 -15.917 3.103 -0.333 -99.200 -91.000 TYR 50 0.840 -20.087 2.704 2.753 -99.200 -91.000 TRP 54 1.040 -13.559 3.232 4.684 -99.200 -91.000 TRP6 54 1.020 -14.732 1.593 3.459 -99.200 -91.000 HIS 55 0.900 -6.270 1.569 6.701 -99.200 -91.000 PHE 62 1.000 0.759 -2.825 -4.745 -99.200 -91.000 TYR 65 0.840 3.519 -9.234 4.334 -99.200 -91.000 HIS 68 0.900 -8.095 -7.364 6.457 -99.200 -91.000 HIS 72 0.900 -15.353 -4.653 8.534 -99.200 -91.000 PHE 73 1.000 -7.521 -7.286 1.967 -99.200 -91.000 TYR 75 0.840 -4.862 -6.922 -4.692 -99.200 -91.000 PHE 76 1.000 -11.781 -4.617 -6.853 -99.200 -91.000 TYR 77 0.840 -4.142 -8.115 -10.097 -99.200 -91.000 PHE 86 1.000 -6.594 -2.661 3.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f96A2 MET 1 HA -0.00 -0.03 0.19 -0.75 4.52 3.92 1f96A2 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1f96A2 MET 1 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1f96A2 MET 1 HG2 0.00 0.00 -0.06 -0.04 2.63 2.53 1f96A2 MET 1 HG3 -0.00 0.01 -0.26 -0.04 2.56 2.27 1f96A2 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1f96A2 CYS 2 H -0.02 0.28 0.03 -0.55 8.50 8.24 1f96A2 CYS 2 HA -0.01 -0.00 0.41 -0.75 4.58 4.23 1f96A2 CYS 2 HB2 -0.01 0.26 -0.02 -0.04 2.97 3.16 1f96A2 CYS 2 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.75 1f96A2 ASP 3 H -0.01 0.16 0.11 -0.55 8.40 8.11 1f96A2 ASP 3 HA -0.01 0.03 0.34 -0.75 4.63 4.23 1f96A2 ASP 3 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.83 1f96A2 ASP 3 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1f96A2 ARG 4 H -0.03 0.09 -0.19 -0.55 8.46 7.78 1f96A2 ARG 4 HA -0.08 0.15 0.49 -0.75 4.34 4.15 1f96A2 ARG 4 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.85 1f96A2 ARG 4 HB3 -0.07 0.06 0.15 -0.04 1.80 1.89 1f96A2 ARG 4 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1f96A2 ARG 4 HG3 -0.08 0.03 -0.04 -0.04 1.67 1.54 1f96A2 ARG 4 HD2 -0.03 0.20 -0.08 -0.04 3.22 3.27 1f96A2 ARG 4 HD3 -0.04 0.09 -0.65 -0.04 3.22 2.58 1f96A2 LYS 5 H -0.03 0.50 -0.57 -0.55 8.42 7.77 1f96A2 LYS 5 HA -0.02 0.08 0.35 -0.75 4.32 3.98 1f96A2 LYS 5 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.83 1f96A2 LYS 5 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 1f96A2 LYS 5 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1f96A2 LYS 5 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 1f96A2 LYS 5 HD2 -0.00 0.05 0.10 -0.04 1.69 1.80 1f96A2 LYS 5 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1f96A2 LYS 5 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1f96A2 LYS 5 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1f96A2 ALA 6 H -0.05 0.05 -0.12 -0.55 8.40 7.73 1f96A2 ALA 6 HA 0.04 0.02 0.54 -0.75 4.34 4.19 1f96A2 ALA 6 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1f96A2 VAL 7 H 0.09 0.15 0.25 -0.55 8.24 8.19 1f96A2 VAL 7 HA 0.01 0.14 0.74 -0.75 4.13 4.27 1f96A2 VAL 7 HB 0.07 0.06 0.06 -0.04 2.12 2.27 1f96A2 VAL 7 HG13 0.04 0.06 0.04 -0.04 0.97 1.06 1f96A2 VAL 7 HG23 0.18 -0.06 0.06 -0.04 0.95 1.09 1f96A2 ILE 8 H 0.03 0.16 0.21 -0.55 8.25 8.10 1f96A2 ILE 8 HA 0.13 0.12 0.76 -0.75 4.18 4.44 1f96A2 ILE 8 HB 0.02 0.07 0.10 -0.04 1.89 2.04 1f96A2 ILE 8 HG12 0.08 -0.02 0.06 -0.04 1.49 1.57 1f96A2 ILE 8 HG13 0.11 -0.12 0.03 -0.04 1.21 1.18 1f96A2 ILE 8 HG23 0.04 0.00 0.06 -0.04 0.93 0.99 1f96A2 ILE 8 HD13 0.19 0.07 0.01 -0.04 0.88 1.11 1f96A2 LYS 9 H 0.07 0.55 0.45 -0.55 8.42 8.94 1f96A2 LYS 9 HA 0.08 0.22 0.95 -0.75 4.32 4.82 1f96A2 LYS 9 HB2 0.10 -0.00 -0.08 -0.04 1.87 1.84 1f96A2 LYS 9 HB3 0.18 0.01 -0.01 -0.04 1.79 1.93 1f96A2 LYS 9 HG2 -0.13 -0.02 -0.29 -0.04 1.46 0.98 1f96A2 LYS 9 HG3 -0.47 -0.05 -0.13 -0.04 1.46 0.78 1f96A2 LYS 9 HD2 0.38 -0.04 -0.08 -0.04 1.69 1.91 1f96A2 LYS 9 HD3 0.16 0.00 -0.01 -0.04 1.68 1.80 1f96A2 LYS 9 HE2 0.13 -0.04 -0.01 -0.04 2.99 3.03 1f96A2 LYS 9 HE3 0.09 0.15 0.16 -0.04 2.99 3.36 1f96A2 ASN 10 H 0.17 0.18 0.20 -0.55 8.53 8.53 1f96A2 ASN 10 HA 0.12 0.19 0.60 -0.75 4.76 4.91 1f96A2 ASN 10 HB2 0.46 -0.09 0.04 -0.04 2.88 3.25 1f96A2 ASN 10 HB3 0.14 0.05 0.10 -0.04 2.79 3.04 1f96A2 ASN 10 HD21 0.30 -0.08 -0.17 -0.04 7.03 7.04 1f96A2 ASN 10 HD22 0.11 0.03 -0.13 -0.04 7.74 7.70 1f96A2 ALA 11 H 0.11 0.12 0.03 -0.55 8.40 8.11 1f96A2 ALA 11 HA 0.14 -0.03 0.50 -0.75 4.34 4.20 1f96A2 ALA 11 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1f96A2 ASP 12 H 0.09 0.06 0.25 -0.55 8.40 8.26 1f96A2 ASP 12 HA 0.06 0.01 0.41 -0.75 4.63 4.36 1f96A2 ASP 12 HB2 0.10 0.23 -0.00 -0.04 2.71 2.99 1f96A2 ASP 12 HB3 0.18 0.22 0.12 -0.04 2.70 3.18 1f96A2 MET 13 H 0.03 0.20 0.16 -0.55 8.47 8.31 1f96A2 MET 13 HA -0.06 0.20 0.56 -0.75 4.52 4.46 1f96A2 MET 13 HB2 0.00 -0.07 -0.12 -0.04 2.15 1.92 1f96A2 MET 13 HB3 -0.06 -0.03 -0.03 -0.04 2.03 1.87 1f96A2 MET 13 HG2 -0.13 0.11 -0.09 -0.04 2.63 2.49 1f96A2 MET 13 HG3 -0.01 0.24 -0.77 -0.04 2.56 1.99 1f96A2 MET 13 HE3 -0.17 0.00 -0.13 -0.04 2.10 1.76 1f96A2 SER 14 H -0.06 0.26 0.16 -0.55 8.46 8.28 1f96A2 SER 14 HA 0.01 0.10 0.40 -0.75 4.49 4.25 1f96A2 SER 14 HB2 -0.00 0.16 0.19 -0.04 3.95 4.26 1f96A2 SER 14 HB3 0.02 -0.07 0.15 -0.04 3.93 3.99 1f96A2 GLU 15 H 0.02 0.20 0.21 -0.55 8.60 8.48 1f96A2 GLU 15 HA 0.02 0.11 0.40 -0.75 4.29 4.06 1f96A2 GLU 15 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 1f96A2 GLU 15 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1f96A2 GLU 15 HG2 0.02 -0.05 0.16 -0.04 2.34 2.42 1f96A2 GLU 15 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 1f96A2 GLU 16 H 0.05 0.04 -0.37 -0.55 8.60 7.76 1f96A2 GLU 16 HA 0.07 0.13 0.46 -0.75 4.29 4.19 1f96A2 GLU 16 HB2 0.13 0.08 -0.01 -0.04 2.09 2.25 1f96A2 GLU 16 HB3 0.07 0.03 0.05 -0.04 1.99 2.11 1f96A2 GLU 16 HG2 0.07 -0.14 0.01 -0.04 2.34 2.24 1f96A2 GLU 16 HG3 0.15 0.05 -0.07 -0.04 2.34 2.42 1f96A2 MET 17 H 0.06 0.10 -0.17 -0.55 8.47 7.92 1f96A2 MET 17 HA 0.03 0.09 0.38 -0.75 4.52 4.27 1f96A2 MET 17 HB2 -0.01 -0.00 0.00 -0.04 2.15 2.10 1f96A2 MET 17 HB3 -0.03 0.04 -0.07 -0.04 2.03 1.93 1f96A2 MET 17 HG2 0.11 0.07 0.01 -0.04 2.63 2.79 1f96A2 MET 17 HG3 0.07 -0.10 0.06 -0.04 2.56 2.56 1f96A2 MET 17 HE3 -0.02 0.03 0.05 -0.04 2.10 2.12 1f96A2 GLN 18 H 0.03 0.58 -0.26 -0.55 8.47 8.28 1f96A2 GLN 18 HA 0.09 0.04 0.33 -0.75 4.36 4.06 1f96A2 GLN 18 HB2 0.02 -0.01 -0.03 -0.04 2.15 2.09 1f96A2 GLN 18 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 1f96A2 GLN 18 HG2 0.02 0.14 -0.03 -0.04 2.40 2.49 1f96A2 GLN 18 HG3 0.01 0.10 -0.01 -0.04 2.39 2.44 1f96A2 GLN 18 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1f96A2 GLN 18 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1f96A2 GLN 19 H 0.04 0.40 -0.32 -0.55 8.47 8.04 1f96A2 GLN 19 HA -0.01 0.06 0.49 -0.75 4.36 4.15 1f96A2 GLN 19 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1f96A2 GLN 19 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 1f96A2 GLN 19 HG2 0.05 0.03 0.41 -0.04 2.40 2.85 1f96A2 GLN 19 HG3 0.07 0.02 0.01 -0.04 2.39 2.45 1f96A2 GLN 19 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 1f96A2 GLN 19 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1f96A2 ASP 20 H 0.09 0.63 -0.13 -0.55 8.40 8.44 1f96A2 ASP 20 HA 0.10 0.03 0.44 -0.75 4.63 4.45 1f96A2 ASP 20 HB2 0.16 0.08 0.14 -0.04 2.71 3.05 1f96A2 ASP 20 HB3 0.28 -0.04 -0.01 -0.04 2.70 2.89 1f96A2 SER 21 H 0.14 0.56 -0.27 -0.55 8.46 8.35 1f96A2 SER 21 HA 0.42 0.04 0.39 -0.75 4.49 4.58 1f96A2 SER 21 HB2 0.04 0.04 -0.00 -0.04 3.95 3.98 1f96A2 SER 21 HB3 0.21 0.05 0.05 -0.04 3.93 4.20 1f96A2 VAL 22 H 0.12 0.53 -0.21 -0.55 8.24 8.13 1f96A2 VAL 22 HA 0.24 0.02 0.38 -0.75 4.13 4.01 1f96A2 VAL 22 HB -0.09 0.08 0.14 -0.04 2.12 2.21 1f96A2 VAL 22 HG13 -0.24 -0.02 -0.05 -0.04 0.97 0.62 1f96A2 VAL 22 HG23 -0.56 -0.04 -0.01 -0.04 0.95 0.30 1f96A2 GLU 23 H 0.05 0.68 -0.14 -0.55 8.60 8.63 1f96A2 GLU 23 HA 0.01 0.05 0.46 -0.75 4.29 4.05 1f96A2 GLU 23 HB2 0.03 0.06 0.15 -0.04 2.09 2.28 1f96A2 GLU 23 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 1f96A2 GLU 23 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1f96A2 GLU 23 HG3 0.01 0.17 0.13 -0.04 2.34 2.59 1f96A2 CYS 24 H 0.06 0.61 -0.26 -0.55 8.50 8.37 1f96A2 CYS 24 HA -0.06 0.00 0.41 -0.75 4.58 4.17 1f96A2 CYS 24 HB2 -0.18 0.09 0.13 -0.04 2.97 2.96 1f96A2 CYS 24 HB3 0.03 0.04 0.14 -0.04 2.97 3.14 1f96A2 ALA 25 H 0.10 0.49 -0.41 -0.55 8.40 8.04 1f96A2 ALA 25 HA 0.07 0.00 0.44 -0.75 4.34 4.09 1f96A2 ALA 25 HB3 0.16 0.02 0.05 -0.04 1.41 1.60 1f96A2 THR 26 H 0.06 0.47 -0.25 -0.55 8.28 8.00 1f96A2 THR 26 HA 0.05 -0.01 0.39 -0.75 4.39 4.07 1f96A2 THR 26 HB 0.02 0.17 0.18 -0.04 4.32 4.64 1f96A2 THR 26 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1f96A2 GLN 27 H 0.01 0.51 -0.23 -0.55 8.47 8.22 1f96A2 GLN 27 HA -0.00 0.03 0.37 -0.75 4.36 3.99 1f96A2 GLN 27 HB2 -0.03 0.14 0.11 -0.04 2.15 2.33 1f96A2 GLN 27 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1f96A2 GLN 27 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 1f96A2 GLN 27 HG3 -0.01 0.32 0.09 -0.04 2.39 2.74 1f96A2 GLN 27 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1f96A2 GLN 27 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 1f96A2 ALA 28 H 0.03 0.47 -0.28 -0.55 8.40 8.07 1f96A2 ALA 28 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1f96A2 ALA 28 HB3 0.17 0.01 0.13 -0.04 1.41 1.68 1f96A2 LEU 29 H 0.07 0.54 -0.29 -0.55 8.37 8.14 1f96A2 LEU 29 HA 0.10 -0.20 0.48 -0.75 4.35 3.98 1f96A2 LEU 29 HB2 0.05 0.25 0.19 -0.04 1.64 2.09 1f96A2 LEU 29 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.63 1f96A2 LEU 29 HG 0.08 0.09 0.01 -0.04 1.64 1.78 1f96A2 LEU 29 HD13 0.07 0.00 -0.08 -0.04 0.93 0.88 1f96A2 LEU 29 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.80 1f96A2 GLU 30 H 0.03 0.49 -0.09 -0.55 8.60 8.48 1f96A2 GLU 30 HA 0.00 0.05 0.40 -0.75 4.29 3.99 1f96A2 GLU 30 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1f96A2 GLU 30 HB3 0.00 -0.04 0.08 -0.04 1.99 2.00 1f96A2 GLU 30 HG2 0.00 0.09 0.26 -0.04 2.34 2.66 1f96A2 GLU 30 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.34 1f96A2 LYS 31 H 0.02 0.39 -0.33 -0.55 8.42 7.94 1f96A2 LYS 31 HA -0.14 0.12 0.64 -0.75 4.32 4.19 1f96A2 LYS 31 HB2 -0.14 -0.06 0.05 -0.04 1.87 1.68 1f96A2 LYS 31 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 1f96A2 LYS 31 HG2 0.01 0.25 0.25 -0.04 1.46 1.93 1f96A2 LYS 31 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.35 1f96A2 LYS 31 HD2 -0.05 0.00 -0.20 -0.04 1.69 1.39 1f96A2 LYS 31 HD3 -0.10 -0.10 -0.26 -0.04 1.68 1.18 1f96A2 LYS 31 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1f96A2 LYS 31 HE3 -0.25 -0.04 -0.06 -0.04 2.99 2.61 1f96A2 TYR 32 H 0.13 0.21 -0.21 -0.55 8.29 7.87 1f96A2 TYR 32 HA -0.00 0.17 0.71 -0.75 4.56 4.68 1f96A2 TYR 32 HB2 0.20 -0.07 0.01 -0.04 3.06 3.16 1f96A2 TYR 32 HB3 0.11 -0.09 -0.03 -0.04 2.98 2.93 1f96A2 TYR 32 HD2 -0.20 -0.04 -0.19 -0.04 7.15 6.68 1f96A2 TYR 32 HE2 -0.21 -0.03 -0.05 -0.04 6.85 6.52 1f96A2 ASN 33 H 0.18 0.19 0.32 -0.55 8.53 8.67 1f96A2 ASN 33 HA 0.09 -0.11 0.42 -0.75 4.76 4.40 1f96A2 ASN 33 HB2 0.05 0.24 -0.03 -0.04 2.88 3.09 1f96A2 ASN 33 HB3 0.06 0.23 0.25 -0.04 2.79 3.28 1f96A2 ASN 33 HD21 0.04 0.06 0.14 -0.04 7.03 7.22 1f96A2 ASN 33 HD22 0.03 -0.06 0.07 -0.04 7.74 7.74 1f96A2 ILE 34 H 0.14 0.11 -0.08 -0.55 8.25 7.87 1f96A2 ILE 34 HA 0.06 0.23 0.84 -0.75 4.18 4.56 1f96A2 ILE 34 HB 0.08 -0.13 0.03 -0.04 1.89 1.83 1f96A2 ILE 34 HG12 0.07 0.14 -0.12 -0.04 1.49 1.54 1f96A2 ILE 34 HG13 0.14 0.15 -0.72 -0.04 1.21 0.74 1f96A2 ILE 34 HG23 0.03 -0.06 -0.01 -0.04 0.93 0.84 1f96A2 ILE 34 HD13 0.11 -0.00 -0.04 -0.04 0.88 0.90 1f96A2 GLU 35 H 0.04 0.27 0.08 -0.55 8.60 8.44 1f96A2 GLU 35 HA 0.03 0.08 0.27 -0.75 4.29 3.92 1f96A2 GLU 35 HB2 0.02 0.20 -0.24 -0.04 2.09 2.03 1f96A2 GLU 35 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 1f96A2 GLU 35 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 1f96A2 GLU 35 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1f96A2 LYS 36 H -0.02 0.08 -0.21 -0.55 8.42 7.72 1f96A2 LYS 36 HA -0.08 0.13 0.47 -0.75 4.32 4.08 1f96A2 LYS 36 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 1f96A2 LYS 36 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.72 1f96A2 LYS 36 HG2 -0.10 -0.01 -0.19 -0.04 1.46 1.12 1f96A2 LYS 36 HG3 -0.07 0.03 0.02 -0.04 1.46 1.41 1f96A2 LYS 36 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.61 1f96A2 LYS 36 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1f96A2 LYS 36 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1f96A2 LYS 36 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.78 1f96A2 ASP 37 H -0.07 0.05 -0.15 -0.55 8.40 7.69 1f96A2 ASP 37 HA -0.39 0.06 0.37 -0.75 4.63 3.91 1f96A2 ASP 37 HB2 0.05 -0.01 0.06 -0.04 2.71 2.78 1f96A2 ASP 37 HB3 -0.30 0.06 0.01 -0.04 2.70 2.43 1f96A2 ILE 38 H -0.07 0.79 -0.22 -0.55 8.25 8.19 1f96A2 ILE 38 HA 0.13 -0.02 0.32 -0.75 4.18 3.85 1f96A2 ILE 38 HB -0.01 0.17 0.02 -0.04 1.89 2.03 1f96A2 ILE 38 HG12 0.11 -0.06 -0.20 -0.04 1.49 1.30 1f96A2 ILE 38 HG13 0.07 0.12 -0.13 -0.04 1.21 1.23 1f96A2 ILE 38 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.81 1f96A2 ILE 38 HD13 0.06 -0.00 -0.20 -0.04 0.88 0.70 1f96A2 ALA 39 H -0.14 0.38 -0.35 -0.55 8.40 7.74 1f96A2 ALA 39 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1f96A2 ALA 39 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.29 1f96A2 ALA 40 H -0.34 0.35 -0.23 -0.55 8.40 7.63 1f96A2 ALA 40 HA -0.16 0.03 0.44 -0.75 4.34 3.90 1f96A2 ALA 40 HB3 -0.34 0.03 0.09 -0.04 1.41 1.15 1f96A2 HIS 41 H -0.81 0.57 -0.05 -0.55 8.41 7.57 1f96A2 HIS 41 HA -0.13 0.04 0.41 -0.75 4.63 4.20 1f96A2 HIS 41 HB2 -0.10 0.03 0.10 -0.04 3.26 3.25 1f96A2 HIS 41 HB3 -0.09 -0.01 0.02 -0.04 3.20 3.08 1f96A2 HIS 41 HD2 -0.10 -0.12 -0.12 -0.04 6.97 6.58 1f96A2 HIS 41 HE1 -1.90 -0.01 -0.04 -0.04 7.75 5.75 1f96A2 ILE 42 H -0.04 0.55 -0.05 -0.55 8.25 8.16 1f96A2 ILE 42 HA -0.22 0.02 0.34 -0.75 4.18 3.56 1f96A2 ILE 42 HB -0.00 0.05 0.05 -0.04 1.89 1.94 1f96A2 ILE 42 HG12 -0.02 -0.02 -0.26 -0.04 1.49 1.16 1f96A2 ILE 42 HG13 0.01 0.20 0.10 -0.04 1.21 1.48 1f96A2 ILE 42 HG23 0.18 -0.02 -0.16 -0.04 0.93 0.90 1f96A2 ILE 42 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 1f96A2 LYS 43 H -0.06 0.52 -0.25 -0.55 8.42 8.08 1f96A2 LYS 43 HA 0.03 -0.04 0.31 -0.75 4.32 3.87 1f96A2 LYS 43 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 1f96A2 LYS 43 HB3 -0.05 0.02 0.16 -0.04 1.79 1.89 1f96A2 LYS 43 HG2 0.07 0.08 0.06 -0.04 1.46 1.63 1f96A2 LYS 43 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1f96A2 LYS 43 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.51 1f96A2 LYS 43 HD3 0.02 -0.12 -0.44 -0.04 1.68 1.09 1f96A2 LYS 43 HE2 0.08 -0.02 0.07 -0.04 2.99 3.09 1f96A2 LYS 43 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 1f96A2 LYS 44 H -0.08 0.53 -0.14 -0.55 8.42 8.18 1f96A2 LYS 44 HA -0.05 0.00 0.41 -0.75 4.32 3.93 1f96A2 LYS 44 HB2 -0.06 0.11 0.15 -0.04 1.87 2.03 1f96A2 LYS 44 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1f96A2 LYS 44 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1f96A2 LYS 44 HG3 -0.06 0.24 0.17 -0.04 1.46 1.77 1f96A2 LYS 44 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 1f96A2 LYS 44 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 1f96A2 LYS 44 HE2 -0.05 0.10 -0.25 -0.04 2.99 2.75 1f96A2 LYS 44 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1f96A2 GLU 45 H -0.17 0.57 -0.15 -0.55 8.60 8.30 1f96A2 GLU 45 HA -0.16 0.02 0.38 -0.75 4.29 3.77 1f96A2 GLU 45 HB2 -0.50 0.09 0.14 -0.04 2.09 1.78 1f96A2 GLU 45 HB3 -0.40 -0.06 -0.00 -0.04 1.99 1.49 1f96A2 GLU 45 HG2 -0.14 -0.06 0.03 -0.04 2.34 2.13 1f96A2 GLU 45 HG3 -0.14 0.26 0.11 -0.04 2.34 2.54 1f96A2 PHE 46 H -0.44 0.60 -0.20 -0.55 8.34 7.75 1f96A2 PHE 46 HA -0.52 -0.02 0.52 -0.75 4.62 3.84 1f96A2 PHE 46 HB2 -1.22 0.15 0.10 -0.04 3.15 2.14 1f96A2 PHE 46 HB3 -3.54 -0.02 -0.09 -0.04 3.06 -0.63 1f96A2 PHE 46 HD2 -0.92 0.01 -0.08 -0.04 7.28 6.24 1f96A2 PHE 46 HE2 -0.43 -0.03 -0.10 -0.04 7.38 6.78 1f96A2 PHE 46 HZ -0.20 -0.05 -0.64 -0.04 7.32 6.39 1f96A2 ASP 47 H -0.23 0.73 -0.02 -0.55 8.40 8.34 1f96A2 ASP 47 HA 0.18 0.00 0.02 -0.75 4.63 4.08 1f96A2 ASP 47 HB2 -0.00 0.10 0.15 -0.04 2.71 2.92 1f96A2 ASP 47 HB3 0.08 -0.03 0.02 -0.04 2.70 2.72 1f96A2 LYS 48 H -0.05 0.48 -0.36 -0.55 8.42 7.93 1f96A2 LYS 48 HA 0.03 0.07 0.59 -0.75 4.32 4.25 1f96A2 LYS 48 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 1f96A2 LYS 48 HB3 -0.04 0.09 0.11 -0.04 1.79 1.91 1f96A2 LYS 48 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1f96A2 LYS 48 HG3 -0.01 0.03 -0.26 -0.04 1.46 1.18 1f96A2 LYS 48 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1f96A2 LYS 48 HD3 0.01 0.05 0.14 -0.04 1.68 1.84 1f96A2 LYS 48 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1f96A2 LYS 48 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1f96A2 LYS 49 H -0.01 0.36 -0.11 -0.55 8.42 8.11 1f96A2 LYS 49 HA 0.01 0.06 0.58 -0.75 4.32 4.21 1f96A2 LYS 49 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1f96A2 LYS 49 HB3 0.22 -0.07 0.27 -0.04 1.79 2.17 1f96A2 LYS 49 HG2 0.15 -0.07 -0.03 -0.04 1.46 1.47 1f96A2 LYS 49 HG3 -0.17 0.01 -0.25 -0.04 1.46 1.01 1f96A2 LYS 49 HD2 -0.05 0.06 0.06 -0.04 1.69 1.72 1f96A2 LYS 49 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1f96A2 LYS 49 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1f96A2 LYS 49 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1f96A2 TYR 50 H 0.39 0.27 0.21 -0.55 8.29 8.61 1f96A2 TYR 50 HA 0.16 0.04 0.60 -0.75 4.56 4.61 1f96A2 TYR 50 HB2 0.30 0.05 0.05 -0.04 3.06 3.43 1f96A2 TYR 50 HB3 0.55 -0.03 0.05 -0.04 2.98 3.52 1f96A2 TYR 50 HD2 0.20 -0.00 0.04 -0.04 7.15 7.34 1f96A2 TYR 50 HE2 0.12 -0.05 -0.06 -0.04 6.85 6.82 1f96A2 ASN 51 H 0.24 0.20 -0.40 -0.55 8.53 8.03 1f96A2 ASN 51 HA 0.18 0.31 0.37 -0.75 4.76 4.87 1f96A2 ASN 51 HB2 0.21 0.14 0.47 -0.04 2.88 3.66 1f96A2 ASN 51 HB3 0.14 -0.08 0.13 -0.04 2.79 2.94 1f96A2 ASN 51 HD21 0.13 0.13 0.01 -0.04 7.03 7.27 1f96A2 ASN 51 HD22 0.07 -0.10 -0.10 -0.04 7.74 7.57 1f96A2 PRO 52 HA 0.41 -0.17 0.43 -0.51 4.44 4.61 1f96A2 PRO 52 HB2 0.10 0.05 0.08 -0.04 2.28 2.47 1f96A2 PRO 52 HB3 0.13 -0.04 0.20 -0.04 2.02 2.27 1f96A2 PRO 52 HG2 0.09 0.02 0.07 -0.04 2.03 2.17 1f96A2 PRO 52 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1f96A2 PRO 52 HD2 0.13 0.08 0.26 -0.04 3.68 4.11 1f96A2 PRO 52 HD3 0.13 0.30 0.28 -0.04 3.65 4.31 1f96A2 THR 53 H -0.07 0.55 0.25 -0.55 8.28 8.45 1f96A2 THR 53 HA 0.12 -0.05 0.51 -0.75 4.39 4.22 1f96A2 THR 53 HB 0.06 0.02 0.11 -0.04 4.32 4.47 1f96A2 THR 53 HG23 0.00 0.11 0.19 -0.04 1.22 1.48 1f96A2 TRP 54 H 0.33 0.14 0.15 -0.55 7.97 8.04 1f96A2 TRP 54 HA -0.35 0.17 0.77 -0.75 4.62 4.46 1f96A2 TRP 54 HB2 -0.07 0.02 0.09 -0.04 3.23 3.23 1f96A2 TRP 54 HB3 -0.18 -0.01 -0.14 -0.04 3.23 2.86 1f96A2 TRP 54 HD1 -0.02 -0.17 -0.17 -0.04 7.22 6.82 1f96A2 TRP 54 HE1 0.09 0.67 -0.30 -0.04 10.20 10.62 1f96A2 TRP 54 HE3 -0.44 -0.03 -0.18 -0.04 7.59 6.90 1f96A2 TRP 54 HZ2 -0.03 0.08 -0.09 -0.04 7.44 7.35 1f96A2 TRP 54 HZ3 -0.94 -0.02 -0.14 -0.04 7.13 5.98 1f96A2 TRP 54 HH2 -0.76 -0.05 -0.06 -0.04 7.19 6.28 1f96A2 HIS 55 H -0.48 0.77 0.33 -0.55 8.41 8.49 1f96A2 HIS 55 HA -0.13 0.14 0.93 -0.75 4.63 4.82 1f96A2 HIS 55 HB2 -1.12 0.01 0.08 -0.04 3.26 2.19 1f96A2 HIS 55 HB3 -0.21 -0.02 0.04 -0.04 3.20 2.97 1f96A2 HIS 55 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.79 1f96A2 HIS 55 HE1 0.10 -0.02 0.04 -0.04 7.75 7.83 1f96A2 CYS 56 H -0.09 0.22 0.19 -0.55 8.50 8.28 1f96A2 CYS 56 HA -0.23 0.27 0.84 -0.75 4.58 4.70 1f96A2 CYS 56 HB2 -0.06 -0.03 -0.12 -0.04 2.97 2.72 1f96A2 CYS 56 HB3 -0.07 -0.03 0.06 -0.04 2.97 2.89 1f96A2 ILE 57 H -0.09 0.56 0.29 -0.55 8.25 8.45 1f96A2 ILE 57 HA -0.14 0.13 0.69 -0.75 4.18 4.10 1f96A2 ILE 57 HB -0.00 -0.05 -0.11 -0.04 1.89 1.69 1f96A2 ILE 57 HG12 -0.13 0.12 -0.06 -0.04 1.49 1.38 1f96A2 ILE 57 HG13 -0.08 -0.10 -0.80 -0.04 1.21 0.19 1f96A2 ILE 57 HG23 -0.65 -0.00 -0.15 -0.04 0.93 0.09 1f96A2 ILE 57 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 1f96A2 VAL 58 H -0.16 0.23 0.12 -0.55 8.24 7.88 1f96A2 VAL 58 HA 0.13 0.33 0.78 -0.75 4.13 4.63 1f96A2 VAL 58 HB -0.01 0.09 0.09 -0.04 2.12 2.25 1f96A2 VAL 58 HG13 0.06 0.03 -0.03 -0.04 0.97 1.00 1f96A2 VAL 58 HG23 -0.02 -0.05 -0.16 -0.04 0.95 0.69 1f96A2 GLY 59 H 0.27 0.53 0.20 -0.55 8.43 8.89 1f96A2 GLY 59 HA2 0.14 0.08 0.39 -0.51 4.01 4.10 1f96A2 GLY 59 HA3 0.28 0.00 0.44 -0.51 4.01 4.22 1f96A2 ARG 60 H 0.30 0.13 0.10 -0.55 8.46 8.43 1f96A2 ARG 60 HA 0.17 0.01 0.43 -0.75 4.34 4.19 1f96A2 ARG 60 HB2 0.07 0.03 0.24 -0.04 1.90 2.19 1f96A2 ARG 60 HB3 0.11 0.20 0.02 -0.04 1.80 2.09 1f96A2 ARG 60 HG2 0.07 0.03 -0.02 -0.04 1.67 1.71 1f96A2 ARG 60 HG3 0.06 0.07 0.02 -0.04 1.67 1.77 1f96A2 ARG 60 HD2 0.13 -0.13 -0.09 -0.04 3.22 3.09 1f96A2 ARG 60 HD3 0.08 0.05 -0.06 -0.04 3.22 3.25 1f96A2 ASN 61 H 0.21 0.01 0.00 -0.55 8.53 8.21 1f96A2 ASN 61 HA 0.01 0.05 0.34 -0.75 4.76 4.41 1f96A2 ASN 61 HB2 0.06 0.36 0.42 -0.04 2.88 3.67 1f96A2 ASN 61 HB3 0.10 -0.07 -0.01 -0.04 2.79 2.77 1f96A2 ASN 61 HD21 0.04 -0.01 0.01 -0.04 7.03 7.04 1f96A2 ASN 61 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1f96A2 PHE 62 H -0.24 0.22 0.09 -0.55 8.34 7.86 1f96A2 PHE 62 HA 0.04 0.10 0.55 -0.75 4.62 4.56 1f96A2 PHE 62 HB2 0.04 0.11 0.01 -0.04 3.15 3.27 1f96A2 PHE 62 HB3 0.04 0.10 -0.25 -0.04 3.06 2.91 1f96A2 PHE 62 HD2 0.04 -0.04 -0.46 -0.04 7.28 6.79 1f96A2 PHE 62 HE2 0.03 -0.02 -0.28 -0.04 7.38 7.07 1f96A2 PHE 62 HZ 0.06 0.04 -0.32 -0.04 7.32 7.06 1f96A2 GLY 63 H 0.18 0.16 0.14 -0.55 8.43 8.36 1f96A2 GLY 63 HA2 0.04 0.14 0.75 -0.51 4.01 4.44 1f96A2 GLY 63 HA3 0.12 0.04 0.30 -0.51 4.01 3.96 1f96A2 SER 64 H 0.08 0.23 0.16 -0.55 8.46 8.39 1f96A2 SER 64 HA 0.22 0.11 0.57 -0.75 4.49 4.63 1f96A2 SER 64 HB2 0.27 0.11 -0.29 -0.04 3.95 4.00 1f96A2 SER 64 HB3 0.22 -0.03 -0.20 -0.04 3.93 3.88 1f96A2 TYR 65 H 0.23 0.25 0.14 -0.55 8.29 8.36 1f96A2 TYR 65 HA -0.00 0.16 0.82 -0.75 4.56 4.78 1f96A2 TYR 65 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 1f96A2 TYR 65 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.92 1f96A2 TYR 65 HD2 -0.01 -0.10 -0.31 -0.04 7.15 6.69 1f96A2 TYR 65 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.71 1f96A2 VAL 66 H -0.01 0.28 0.15 -0.55 8.24 8.11 1f96A2 VAL 66 HA 0.06 0.11 0.58 -0.75 4.13 4.13 1f96A2 VAL 66 HB -0.03 -0.01 -0.19 -0.04 2.12 1.85 1f96A2 VAL 66 HG13 0.18 -0.02 -0.01 -0.04 0.97 1.07 1f96A2 VAL 66 HG23 0.27 0.01 -0.39 -0.04 0.95 0.79 1f96A2 THR 67 H 0.00 0.21 0.15 -0.55 8.28 8.09 1f96A2 THR 67 HA -0.23 0.19 0.96 -0.75 4.39 4.55 1f96A2 THR 67 HB -0.04 0.00 0.06 -0.04 4.32 4.30 1f96A2 THR 67 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1f96A2 HIS 68 H -0.52 0.23 0.13 -0.55 8.41 7.71 1f96A2 HIS 68 HA -0.02 0.05 0.60 -0.75 4.63 4.50 1f96A2 HIS 68 HB2 0.01 0.27 0.05 -0.04 3.26 3.55 1f96A2 HIS 68 HB3 -0.16 0.06 -0.24 -0.04 3.20 2.82 1f96A2 HIS 68 HD2 -0.49 -0.03 -0.37 -0.04 6.97 6.05 1f96A2 HIS 68 HE1 -0.24 -0.06 -0.10 -0.04 7.75 7.31 1f96A2 GLU 69 H 0.01 0.11 0.19 -0.55 8.60 8.36 1f96A2 GLU 69 HA -0.06 0.00 0.45 -0.75 4.29 3.92 1f96A2 GLU 69 HB2 -0.14 0.00 0.13 -0.04 2.09 2.05 1f96A2 GLU 69 HB3 -0.13 -0.06 0.17 -0.04 1.99 1.93 1f96A2 GLU 69 HG2 -0.29 0.02 0.16 -0.04 2.34 2.19 1f96A2 GLU 69 HG3 -0.58 0.21 -0.24 -0.04 2.34 1.69 1f96A2 THR 70 H -0.00 0.05 0.17 -0.55 8.28 7.95 1f96A2 THR 70 HA 0.10 0.05 0.42 -0.75 4.39 4.20 1f96A2 THR 70 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 1f96A2 THR 70 HG23 -0.01 0.01 0.10 -0.04 1.22 1.27 1f96A2 LYS 71 H 0.11 0.11 0.19 -0.55 8.42 8.28 1f96A2 LYS 71 HA 0.04 0.04 0.28 -0.75 4.32 3.93 1f96A2 LYS 71 HB2 0.14 0.24 -0.07 -0.04 1.87 2.14 1f96A2 LYS 71 HB3 -0.04 -0.12 0.22 -0.04 1.79 1.82 1f96A2 LYS 71 HG2 0.06 -0.05 -0.15 -0.04 1.46 1.28 1f96A2 LYS 71 HG3 0.04 0.00 -0.05 -0.04 1.46 1.42 1f96A2 LYS 71 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.50 1f96A2 LYS 71 HD3 0.03 0.03 -0.03 -0.04 1.68 1.68 1f96A2 LYS 71 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1f96A2 LYS 71 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1f96A2 HIS 72 H 0.18 0.08 -0.12 -0.55 8.41 8.00 1f96A2 HIS 72 HA -0.09 -0.01 0.69 -0.75 4.63 4.46 1f96A2 HIS 72 HB2 0.02 0.22 -0.01 -0.04 3.26 3.45 1f96A2 HIS 72 HB3 -0.14 0.10 0.26 -0.04 3.20 3.38 1f96A2 HIS 72 HD2 -0.25 -0.04 -0.03 -0.04 6.97 6.60 1f96A2 HIS 72 HE1 -0.00 -0.10 -0.00 -0.04 7.75 7.60 1f96A2 PHE 73 H 0.02 0.48 0.08 -0.55 8.34 8.37 1f96A2 PHE 73 HA -0.11 0.10 0.62 -0.75 4.62 4.48 1f96A2 PHE 73 HB2 -1.68 0.17 -0.12 -0.04 3.15 1.49 1f96A2 PHE 73 HB3 -0.46 -0.06 -0.07 -0.04 3.06 2.43 1f96A2 PHE 73 HD2 -0.81 0.08 -0.31 -0.04 7.28 6.19 1f96A2 PHE 73 HE2 -0.18 -0.05 -0.15 -0.04 7.38 6.96 1f96A2 PHE 73 HZ -0.13 -0.04 -0.14 -0.04 7.32 6.96 1f96A2 ILE 74 H -0.73 0.52 0.25 -0.55 8.25 7.74 1f96A2 ILE 74 HA 0.07 0.14 0.61 -0.75 4.18 4.25 1f96A2 ILE 74 HB 0.03 -0.03 -0.25 -0.04 1.89 1.60 1f96A2 ILE 74 HG12 0.26 0.04 -0.36 -0.04 1.49 1.39 1f96A2 ILE 74 HG13 0.19 -0.10 0.00 -0.04 1.21 1.26 1f96A2 ILE 74 HG23 -0.06 0.05 -0.10 -0.04 0.93 0.78 1f96A2 ILE 74 HD13 0.29 -0.00 -0.08 -0.04 0.88 1.04 1f96A2 TYR 75 H 0.14 0.14 0.02 -0.55 8.29 8.03 1f96A2 TYR 75 HA -0.39 0.32 1.00 -0.75 4.56 4.74 1f96A2 TYR 75 HB2 -0.09 0.05 -0.13 -0.04 3.06 2.86 1f96A2 TYR 75 HB3 0.08 -0.09 0.03 -0.04 2.98 2.96 1f96A2 TYR 75 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 1f96A2 TYR 75 HE2 -0.15 -0.02 -0.26 -0.04 6.85 6.38 1f96A2 PHE 76 H -0.95 0.72 0.31 -0.55 8.34 7.86 1f96A2 PHE 76 HA -0.44 0.02 0.69 -0.75 4.62 4.14 1f96A2 PHE 76 HB2 -0.10 0.28 -0.29 -0.04 3.15 3.01 1f96A2 PHE 76 HB3 -0.11 -0.12 -0.13 -0.04 3.06 2.66 1f96A2 PHE 76 HD2 -0.06 -0.01 -0.45 -0.04 7.28 6.71 1f96A2 PHE 76 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.15 1f96A2 PHE 76 HZ 0.00 0.02 -0.33 -0.04 7.32 6.97 1f96A2 TYR 77 H -0.04 0.40 0.24 -0.55 8.29 8.34 1f96A2 TYR 77 HA -0.05 0.08 0.68 -0.75 4.56 4.51 1f96A2 TYR 77 HB2 -0.01 0.02 0.10 -0.04 3.06 3.12 1f96A2 TYR 77 HB3 -0.00 -0.01 -0.07 -0.04 2.98 2.85 1f96A2 TYR 77 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 1f96A2 TYR 77 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1f96A2 LEU 78 H 0.20 0.44 0.23 -0.55 8.37 8.69 1f96A2 LEU 78 HA 0.10 0.04 0.61 -0.75 4.35 4.35 1f96A2 LEU 78 HB2 0.21 0.11 -0.18 -0.04 1.64 1.74 1f96A2 LEU 78 HB3 0.18 0.05 0.01 -0.04 1.64 1.85 1f96A2 LEU 78 HG 0.08 -0.00 -0.22 -0.04 1.64 1.46 1f96A2 LEU 78 HD13 0.03 0.01 0.11 -0.04 0.93 1.04 1f96A2 LEU 78 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 1f96A2 GLY 79 H 0.05 0.17 0.03 -0.55 8.43 8.13 1f96A2 GLY 79 HA2 0.03 0.05 0.40 -0.51 4.01 3.99 1f96A2 GLY 79 HA3 0.05 0.10 0.43 -0.51 4.01 4.09 1f96A2 GLN 80 H 0.07 0.70 0.40 -0.55 8.47 9.09 1f96A2 GLN 80 HA 0.02 0.01 0.24 -0.75 4.36 3.88 1f96A2 GLN 80 HB2 0.02 0.26 0.04 -0.04 2.15 2.44 1f96A2 GLN 80 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.95 1f96A2 GLN 80 HG2 0.02 -0.02 0.21 -0.04 2.40 2.57 1f96A2 GLN 80 HG3 -0.00 -0.01 0.12 -0.04 2.39 2.46 1f96A2 GLN 80 HE21 0.02 -0.02 0.06 -0.04 6.97 6.99 1f96A2 GLN 80 HE22 0.01 -0.00 0.03 -0.04 7.69 7.69 1f96A2 VAL 81 H 0.11 0.25 0.20 -0.55 8.24 8.25 1f96A2 VAL 81 HA 0.13 0.16 0.75 -0.75 4.13 4.41 1f96A2 VAL 81 HB 0.12 0.06 0.13 -0.04 2.12 2.38 1f96A2 VAL 81 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1f96A2 VAL 81 HG23 0.09 -0.03 -0.01 -0.04 0.95 0.96 1f96A2 ALA 82 H 0.26 0.44 0.26 -0.55 8.40 8.82 1f96A2 ALA 82 HA 0.04 0.02 0.54 -0.75 4.34 4.19 1f96A2 ALA 82 HB3 0.18 -0.01 -0.06 -0.04 1.41 1.48 1f96A2 ILE 83 H -0.35 0.38 0.24 -0.55 8.25 7.97 1f96A2 ILE 83 HA -0.01 0.22 1.12 -0.75 4.18 4.75 1f96A2 ILE 83 HB -0.47 0.10 0.14 -0.04 1.89 1.62 1f96A2 ILE 83 HG12 0.03 -0.00 -0.13 -0.04 1.49 1.35 1f96A2 ILE 83 HG13 0.04 0.08 -0.21 -0.04 1.21 1.08 1f96A2 ILE 83 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1f96A2 ILE 83 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 1f96A2 LEU 84 H -0.03 0.63 0.39 -0.55 8.37 8.81 1f96A2 LEU 84 HA -0.05 0.21 1.09 -0.75 4.35 4.83 1f96A2 LEU 84 HB2 0.23 -0.04 -0.16 -0.04 1.64 1.62 1f96A2 LEU 84 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 1f96A2 LEU 84 HG 0.01 0.05 -0.26 -0.04 1.64 1.40 1f96A2 LEU 84 HD13 -0.30 0.05 -0.00 -0.04 0.93 0.64 1f96A2 LEU 84 HD23 0.23 -0.01 -0.21 -0.04 0.89 0.86 1f96A2 LEU 85 H -0.24 0.57 0.33 -0.55 8.37 8.48 1f96A2 LEU 85 HA -0.29 0.35 0.79 -0.75 4.35 4.45 1f96A2 LEU 85 HB2 -0.07 0.07 -0.19 -0.04 1.64 1.41 1f96A2 LEU 85 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 1f96A2 LEU 85 HG 0.13 -0.03 -0.24 -0.04 1.64 1.45 1f96A2 LEU 85 HD13 0.12 0.06 -0.10 -0.04 0.93 0.98 1f96A2 LEU 85 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.81 1f96A2 PHE 86 H -0.38 0.41 0.20 -0.55 8.34 8.03 1f96A2 PHE 86 HA -0.32 -0.06 0.33 -0.75 4.62 3.82 1f96A2 PHE 86 HB2 -0.18 0.48 0.20 -0.04 3.15 3.61 1f96A2 PHE 86 HB3 -0.49 -0.06 0.24 -0.04 3.06 2.70 1f96A2 PHE 86 HD2 -0.28 0.05 -0.28 -0.04 7.28 6.72 1f96A2 PHE 86 HE2 0.17 -0.01 -0.15 -0.04 7.38 7.35 1f96A2 PHE 86 HZ 0.11 -0.02 -0.17 -0.04 7.32 7.19 1f96A2 LYS 87 H -0.62 0.10 0.09 -0.55 8.42 7.43 1f96A2 LYS 87 HA -0.69 0.25 0.96 -0.75 4.32 4.09 1f96A2 LYS 87 HB2 -1.51 0.08 -0.32 -0.04 1.87 0.07 1f96A2 LYS 87 HB3 -3.66 -0.11 -0.09 -0.04 1.79 -2.11 1f96A2 LYS 87 HG2 -0.93 0.01 -0.11 -0.04 1.46 0.39 1f96A2 LYS 87 HG3 -0.45 -0.07 0.00 -0.04 1.46 0.90 1f96A2 LYS 87 HD2 -0.06 -0.07 -0.25 -0.04 1.69 1.28 1f96A2 LYS 87 HD3 -0.28 -0.03 -0.95 -0.04 1.68 0.37 1f96A2 LYS 87 HE2 -0.06 -0.02 -0.25 -0.04 2.99 2.61 1f96A2 LYS 87 HE3 -0.30 -0.05 -0.60 -0.04 2.99 1.99 1f96A2 SER 88 H -0.31 0.80 0.41 -0.55 8.46 8.81 1f96A2 SER 88 HA -0.04 0.04 1.06 -0.75 4.49 4.80 1f96A2 SER 88 HB2 0.29 0.04 0.07 -0.04 3.95 4.31 1f96A2 SER 88 HB3 0.19 -0.00 0.20 -0.04 3.93 4.29 1f96A2 GLY 89 H -0.11 0.02 0.11 -0.55 8.43 7.91 1f96A2 GLY 89 HA2 -0.06 0.21 0.26 -0.51 4.01 3.90 1f96A2 GLY 89 HA3 -0.08 0.02 0.23 -0.51 4.01 3.66