============================================================================= 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 -9.538 12.608 -10.772 -99.200 -91.000 HIS 41 0.900 -12.477 8.550 -6.360 -99.200 -91.000 PHE 46 1.000 -15.306 2.764 -0.404 -99.200 -91.000 TYR 50 0.840 -19.531 2.414 2.712 -99.200 -91.000 TRP 54 1.040 -13.116 2.744 4.838 -99.200 -91.000 TRP6 54 1.020 -14.288 1.080 3.647 -99.200 -91.000 HIS 55 0.900 -5.736 0.993 6.632 -99.200 -91.000 PHE 62 1.000 1.034 -2.494 -4.843 -99.200 -91.000 TYR 65 0.840 1.951 -8.684 7.308 -99.200 -91.000 HIS 68 0.900 -7.698 -7.747 6.253 -99.200 -91.000 HIS 72 0.900 -15.596 -3.815 8.293 -99.200 -91.000 PHE 73 1.000 -7.906 -7.474 2.007 -99.200 -91.000 TYR 75 0.840 -5.041 -7.270 -4.830 -99.200 -91.000 PHE 76 1.000 -11.551 -3.760 -6.945 -99.200 -91.000 TYR 77 0.840 -4.661 -8.439 -10.210 -99.200 -91.000 PHE 86 1.000 -6.114 -3.271 3.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f96A9 MET 1 HA -0.01 -0.02 0.10 -0.75 4.52 3.84 1f96A9 MET 1 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.15 1f96A9 MET 1 HB3 -0.01 0.12 0.12 -0.04 2.03 2.22 1f96A9 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 1f96A9 MET 1 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 1f96A9 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.07 1f96A9 CYS 2 H -0.01 0.14 0.06 -0.55 8.50 8.14 1f96A9 CYS 2 HA -0.01 -0.02 0.44 -0.75 4.58 4.24 1f96A9 CYS 2 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.92 1f96A9 CYS 2 HB3 -0.01 0.02 0.11 -0.04 2.97 3.05 1f96A9 ASP 3 H -0.01 0.09 0.18 -0.55 8.40 8.12 1f96A9 ASP 3 HA -0.01 -0.05 0.32 -0.75 4.63 4.14 1f96A9 ASP 3 HB2 -0.02 0.24 0.01 -0.04 2.71 2.90 1f96A9 ASP 3 HB3 -0.02 -0.04 0.19 -0.04 2.70 2.80 1f96A9 ARG 4 H -0.02 0.20 -0.10 -0.55 8.46 7.99 1f96A9 ARG 4 HA -0.05 -0.09 0.39 -0.75 4.34 3.84 1f96A9 ARG 4 HB2 -0.03 0.26 -0.32 -0.04 1.90 1.78 1f96A9 ARG 4 HB3 -0.02 0.04 -0.22 -0.04 1.80 1.56 1f96A9 ARG 4 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.54 1f96A9 ARG 4 HG3 -0.03 -0.02 -0.06 -0.04 1.67 1.52 1f96A9 ARG 4 HD2 -0.03 0.02 -0.27 -0.04 3.22 2.90 1f96A9 ARG 4 HD3 -0.04 -0.03 -0.35 -0.04 3.22 2.75 1f96A9 LYS 5 H -0.05 0.05 0.11 -0.55 8.42 7.98 1f96A9 LYS 5 HA -0.01 0.14 0.44 -0.75 4.32 4.13 1f96A9 LYS 5 HB2 -0.00 0.29 -0.01 -0.04 1.87 2.11 1f96A9 LYS 5 HB3 0.00 -0.15 -0.05 -0.04 1.79 1.56 1f96A9 LYS 5 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.40 1f96A9 LYS 5 HG3 0.02 -0.09 -0.19 -0.04 1.46 1.16 1f96A9 LYS 5 HD2 -0.00 0.01 0.13 -0.04 1.69 1.79 1f96A9 LYS 5 HD3 0.00 0.10 0.10 -0.04 1.68 1.84 1f96A9 LYS 5 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1f96A9 LYS 5 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1f96A9 ALA 6 H -0.04 -0.02 0.16 -0.55 8.40 7.96 1f96A9 ALA 6 HA 0.07 0.10 0.57 -0.75 4.34 4.32 1f96A9 ALA 6 HB3 -0.11 0.00 0.04 -0.04 1.41 1.31 1f96A9 VAL 7 H 0.11 0.22 0.29 -0.55 8.24 8.30 1f96A9 VAL 7 HA 0.01 0.15 0.84 -0.75 4.13 4.38 1f96A9 VAL 7 HB 0.01 0.08 0.05 -0.04 2.12 2.22 1f96A9 VAL 7 HG13 -0.00 0.04 0.04 -0.04 0.97 1.00 1f96A9 VAL 7 HG23 0.03 -0.05 0.08 -0.04 0.95 0.97 1f96A9 ILE 8 H 0.03 0.18 0.20 -0.55 8.25 8.11 1f96A9 ILE 8 HA 0.20 0.07 0.68 -0.75 4.18 4.38 1f96A9 ILE 8 HB 0.05 0.05 0.17 -0.04 1.89 2.12 1f96A9 ILE 8 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 1f96A9 ILE 8 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 1f96A9 ILE 8 HG23 0.12 0.01 -0.03 -0.04 0.93 0.99 1f96A9 ILE 8 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.78 1f96A9 LYS 9 H 0.18 0.62 0.55 -0.55 8.42 9.21 1f96A9 LYS 9 HA 0.14 0.22 0.97 -0.75 4.32 4.90 1f96A9 LYS 9 HB2 0.26 -0.05 -0.07 -0.04 1.87 1.97 1f96A9 LYS 9 HB3 0.30 -0.02 -0.09 -0.04 1.79 1.95 1f96A9 LYS 9 HG2 0.57 -0.03 -0.06 -0.04 1.46 1.90 1f96A9 LYS 9 HG3 0.33 0.02 -0.09 -0.04 1.46 1.68 1f96A9 LYS 9 HD2 0.12 0.05 0.15 -0.04 1.69 1.98 1f96A9 LYS 9 HD3 0.11 -0.02 0.00 -0.04 1.68 1.73 1f96A9 LYS 9 HE2 0.14 0.01 0.02 -0.04 2.99 3.12 1f96A9 LYS 9 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 1f96A9 ASN 10 H 0.25 0.28 0.28 -0.55 8.53 8.79 1f96A9 ASN 10 HA 0.16 0.21 0.58 -0.75 4.76 4.95 1f96A9 ASN 10 HB2 0.45 -0.09 0.05 -0.04 2.88 3.25 1f96A9 ASN 10 HB3 0.20 0.04 0.14 -0.04 2.79 3.13 1f96A9 ASN 10 HD21 0.36 -0.08 -0.16 -0.04 7.03 7.12 1f96A9 ASN 10 HD22 0.20 0.03 -0.12 -0.04 7.74 7.81 1f96A9 ALA 11 H 0.15 0.12 0.08 -0.55 8.40 8.21 1f96A9 ALA 11 HA 0.18 -0.07 0.58 -0.75 4.34 4.26 1f96A9 ALA 11 HB3 0.10 0.00 0.11 -0.04 1.41 1.59 1f96A9 ASP 12 H 0.14 0.22 0.35 -0.55 8.40 8.55 1f96A9 ASP 12 HA 0.07 0.08 0.66 -0.75 4.63 4.69 1f96A9 ASP 12 HB2 0.23 0.05 0.16 -0.04 2.71 3.11 1f96A9 ASP 12 HB3 0.06 -0.16 0.19 -0.04 2.70 2.76 1f96A9 MET 13 H 0.04 0.21 0.16 -0.55 8.47 8.34 1f96A9 MET 13 HA -0.05 0.19 0.49 -0.75 4.52 4.41 1f96A9 MET 13 HB2 0.05 -0.15 -0.07 -0.04 2.15 1.94 1f96A9 MET 13 HB3 0.03 -0.13 0.11 -0.04 2.03 2.01 1f96A9 MET 13 HG2 -0.02 0.10 -0.07 -0.04 2.63 2.61 1f96A9 MET 13 HG3 0.05 0.21 -0.63 -0.04 2.56 2.14 1f96A9 MET 13 HE3 -0.05 0.02 -0.33 -0.04 2.10 1.69 1f96A9 SER 14 H 0.02 0.22 0.10 -0.55 8.46 8.25 1f96A9 SER 14 HA 0.01 0.26 0.65 -0.75 4.49 4.66 1f96A9 SER 14 HB2 0.06 -0.06 0.20 -0.04 3.95 4.11 1f96A9 SER 14 HB3 0.04 0.07 0.26 -0.04 3.93 4.26 1f96A9 GLU 15 H 0.04 0.25 -0.75 -0.55 8.60 7.59 1f96A9 GLU 15 HA 0.04 0.04 0.32 -0.75 4.29 3.93 1f96A9 GLU 15 HB2 0.04 0.21 0.16 -0.04 2.09 2.46 1f96A9 GLU 15 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 1f96A9 GLU 15 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 1f96A9 GLU 15 HG3 0.03 -0.02 -0.24 -0.04 2.34 2.06 1f96A9 GLU 16 H 0.06 1.01 0.27 -0.55 8.60 9.39 1f96A9 GLU 16 HA 0.07 0.10 0.40 -0.75 4.29 4.10 1f96A9 GLU 16 HB2 0.11 0.04 0.02 -0.04 2.09 2.22 1f96A9 GLU 16 HB3 0.07 0.08 0.15 -0.04 1.99 2.24 1f96A9 GLU 16 HG2 0.09 0.19 0.14 -0.04 2.34 2.72 1f96A9 GLU 16 HG3 0.17 -0.05 -0.09 -0.04 2.34 2.33 1f96A9 MET 17 H 0.12 0.08 -0.39 -0.55 8.47 7.73 1f96A9 MET 17 HA 0.19 0.18 0.34 -0.75 4.52 4.47 1f96A9 MET 17 HB2 0.10 -0.22 -0.01 -0.04 2.15 1.99 1f96A9 MET 17 HB3 0.14 0.11 -0.08 -0.04 2.03 2.16 1f96A9 MET 17 HG2 0.43 0.12 -0.00 -0.04 2.63 3.14 1f96A9 MET 17 HG3 0.20 -0.07 0.03 -0.04 2.56 2.68 1f96A9 MET 17 HE3 0.28 0.04 0.05 -0.04 2.10 2.43 1f96A9 GLN 18 H 0.07 0.01 -0.36 -0.55 8.47 7.66 1f96A9 GLN 18 HA 0.09 0.08 0.29 -0.75 4.36 4.08 1f96A9 GLN 18 HB2 0.07 0.04 -0.03 -0.04 2.15 2.18 1f96A9 GLN 18 HB3 0.08 -0.06 0.01 -0.04 2.02 2.02 1f96A9 GLN 18 HG2 0.05 -0.21 -0.01 -0.04 2.40 2.20 1f96A9 GLN 18 HG3 0.03 0.19 -0.01 -0.04 2.39 2.56 1f96A9 GLN 18 HE21 0.05 0.04 0.00 -0.04 6.97 7.02 1f96A9 GLN 18 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 1f96A9 GLN 19 H 0.05 0.44 -0.37 -0.55 8.47 8.05 1f96A9 GLN 19 HA -0.02 0.03 0.39 -0.75 4.36 4.00 1f96A9 GLN 19 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 1f96A9 GLN 19 HB3 0.05 0.14 0.14 -0.04 2.02 2.31 1f96A9 GLN 19 HG2 0.02 -0.00 -0.18 -0.04 2.40 2.19 1f96A9 GLN 19 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 1f96A9 GLN 19 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 1f96A9 GLN 19 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 1f96A9 ASP 20 H 0.10 0.50 -0.24 -0.55 8.40 8.21 1f96A9 ASP 20 HA 0.08 0.05 0.44 -0.75 4.63 4.45 1f96A9 ASP 20 HB2 0.17 0.04 0.09 -0.04 2.71 2.97 1f96A9 ASP 20 HB3 0.22 0.11 0.11 -0.04 2.70 3.10 1f96A9 SER 21 H 0.15 0.46 -0.25 -0.55 8.46 8.27 1f96A9 SER 21 HA 0.43 0.06 0.37 -0.75 4.49 4.60 1f96A9 SER 21 HB2 0.22 0.05 0.04 -0.04 3.95 4.22 1f96A9 SER 21 HB3 0.26 -0.02 -0.11 -0.04 3.93 4.02 1f96A9 VAL 22 H -0.01 0.66 -0.16 -0.55 8.24 8.19 1f96A9 VAL 22 HA -0.56 0.02 0.36 -0.75 4.13 3.20 1f96A9 VAL 22 HB -0.19 0.10 0.12 -0.04 2.12 2.11 1f96A9 VAL 22 HG13 -0.38 -0.01 -0.06 -0.04 0.97 0.48 1f96A9 VAL 22 HG23 -0.53 -0.03 -0.07 -0.04 0.95 0.28 1f96A9 GLU 23 H -0.02 0.63 -0.13 -0.55 8.60 8.52 1f96A9 GLU 23 HA -0.03 0.08 0.46 -0.75 4.29 4.05 1f96A9 GLU 23 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1f96A9 GLU 23 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1f96A9 GLU 23 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1f96A9 GLU 23 HG3 -0.00 -0.04 -0.21 -0.04 2.34 2.04 1f96A9 CYS 24 H 0.05 0.63 -0.22 -0.55 8.50 8.42 1f96A9 CYS 24 HA 0.03 0.01 0.40 -0.75 4.58 4.27 1f96A9 CYS 24 HB2 -0.05 0.08 0.12 -0.04 2.97 3.08 1f96A9 CYS 24 HB3 0.08 0.02 0.13 -0.04 2.97 3.16 1f96A9 ALA 25 H 0.12 0.49 -0.45 -0.55 8.40 8.01 1f96A9 ALA 25 HA 0.12 -0.00 0.40 -0.75 4.34 4.10 1f96A9 ALA 25 HB3 0.26 0.02 0.03 -0.04 1.41 1.68 1f96A9 THR 26 H 0.04 0.47 -0.28 -0.55 8.28 7.96 1f96A9 THR 26 HA 0.04 -0.04 0.36 -0.75 4.39 4.00 1f96A9 THR 26 HB -0.00 0.26 0.15 -0.04 4.32 4.69 1f96A9 THR 26 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.09 1f96A9 GLN 27 H 0.03 0.50 -0.25 -0.55 8.47 8.21 1f96A9 GLN 27 HA -0.03 0.02 0.36 -0.75 4.36 3.96 1f96A9 GLN 27 HB2 0.02 0.16 0.10 -0.04 2.15 2.39 1f96A9 GLN 27 HB3 -0.08 -0.03 0.00 -0.04 2.02 1.87 1f96A9 GLN 27 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.30 1f96A9 GLN 27 HG3 -0.00 0.30 0.09 -0.04 2.39 2.73 1f96A9 GLN 27 HE21 -0.01 0.05 -0.31 -0.04 6.97 6.67 1f96A9 GLN 27 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.53 1f96A9 ALA 28 H 0.14 0.45 -0.33 -0.55 8.40 8.11 1f96A9 ALA 28 HA 0.12 0.02 0.33 -0.75 4.34 4.05 1f96A9 ALA 28 HB3 0.26 0.03 0.13 -0.04 1.41 1.80 1f96A9 LEU 29 H 0.06 0.53 -0.25 -0.55 8.37 8.17 1f96A9 LEU 29 HA 0.05 -0.15 0.46 -0.75 4.35 3.95 1f96A9 LEU 29 HB2 0.03 0.22 0.20 -0.04 1.64 2.04 1f96A9 LEU 29 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1f96A9 LEU 29 HG 0.07 0.08 0.03 -0.04 1.64 1.78 1f96A9 LEU 29 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1f96A9 LEU 29 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1f96A9 GLU 30 H -0.02 0.45 -0.07 -0.55 8.60 8.42 1f96A9 GLU 30 HA -0.04 0.03 0.36 -0.75 4.29 3.89 1f96A9 GLU 30 HB2 -0.06 0.07 0.10 -0.04 2.09 2.16 1f96A9 GLU 30 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.91 1f96A9 GLU 30 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1f96A9 GLU 30 HG3 -0.02 0.12 0.07 -0.04 2.34 2.47 1f96A9 LYS 31 H -0.14 0.51 -0.35 -0.55 8.42 7.88 1f96A9 LYS 31 HA -0.35 0.06 0.54 -0.75 4.32 3.81 1f96A9 LYS 31 HB2 -0.43 -0.03 0.08 -0.04 1.87 1.45 1f96A9 LYS 31 HB3 -1.08 -0.08 -0.02 -0.04 1.79 0.57 1f96A9 LYS 31 HG2 -0.31 -0.03 -0.03 -0.04 1.46 1.05 1f96A9 LYS 31 HG3 -0.23 0.16 -0.05 -0.04 1.46 1.30 1f96A9 LYS 31 HD2 -0.44 -0.06 -0.24 -0.04 1.69 0.91 1f96A9 LYS 31 HD3 -0.42 -0.03 -0.07 -0.04 1.68 1.11 1f96A9 LYS 31 HE2 -0.19 0.01 -0.05 -0.04 2.99 2.71 1f96A9 LYS 31 HE3 -0.17 -0.03 -0.08 -0.04 2.99 2.68 1f96A9 TYR 32 H -0.08 0.59 -0.02 -0.55 8.29 8.23 1f96A9 TYR 32 HA -0.01 0.20 0.74 -0.75 4.56 4.74 1f96A9 TYR 32 HB2 0.02 -0.20 0.01 -0.04 3.06 2.85 1f96A9 TYR 32 HB3 0.01 -0.06 -0.00 -0.04 2.98 2.88 1f96A9 TYR 32 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.07 1f96A9 TYR 32 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 1f96A9 ASN 33 H 0.15 0.29 0.17 -0.55 8.53 8.59 1f96A9 ASN 33 HA 0.07 -0.09 0.34 -0.75 4.76 4.32 1f96A9 ASN 33 HB2 0.04 0.16 0.09 -0.04 2.88 3.13 1f96A9 ASN 33 HB3 0.05 0.29 0.07 -0.04 2.79 3.15 1f96A9 ASN 33 HD21 0.03 0.08 0.10 -0.04 7.03 7.20 1f96A9 ASN 33 HD22 0.03 -0.02 0.09 -0.04 7.74 7.79 1f96A9 ILE 34 H 0.12 -0.00 -0.30 -0.55 8.25 7.52 1f96A9 ILE 34 HA 0.03 0.34 0.74 -0.75 4.18 4.54 1f96A9 ILE 34 HB 0.00 -0.23 0.05 -0.04 1.89 1.67 1f96A9 ILE 34 HG12 0.12 -0.01 -0.30 -0.04 1.49 1.26 1f96A9 ILE 34 HG13 0.02 0.01 -0.02 -0.04 1.21 1.18 1f96A9 ILE 34 HG23 -0.01 0.01 0.15 -0.04 0.93 1.03 1f96A9 ILE 34 HD13 0.04 0.08 -0.07 -0.04 0.88 0.88 1f96A9 GLU 35 H 0.03 0.17 -0.56 -0.55 8.60 7.70 1f96A9 GLU 35 HA -0.00 0.06 0.25 -0.75 4.29 3.84 1f96A9 GLU 35 HB2 -0.03 0.08 0.01 -0.04 2.09 2.11 1f96A9 GLU 35 HB3 -0.05 0.14 -0.05 -0.04 1.99 1.98 1f96A9 GLU 35 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.24 1f96A9 GLU 35 HG3 0.00 0.03 -0.24 -0.04 2.34 2.09 1f96A9 LYS 36 H -0.03 0.91 0.67 -0.55 8.42 9.42 1f96A9 LYS 36 HA -0.06 0.07 0.43 -0.75 4.32 4.01 1f96A9 LYS 36 HB2 -0.05 0.05 0.19 -0.04 1.87 2.02 1f96A9 LYS 36 HB3 -0.04 0.01 0.20 -0.04 1.79 1.91 1f96A9 LYS 36 HG2 -0.05 -0.04 -0.29 -0.04 1.46 1.03 1f96A9 LYS 36 HG3 -0.05 0.01 0.02 -0.04 1.46 1.41 1f96A9 LYS 36 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1f96A9 LYS 36 HD3 -0.04 0.03 0.03 -0.04 1.68 1.66 1f96A9 LYS 36 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1f96A9 LYS 36 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.92 1f96A9 ASP 37 H -0.03 0.25 -0.22 -0.55 8.40 7.85 1f96A9 ASP 37 HA -0.08 0.10 0.32 -0.75 4.63 4.21 1f96A9 ASP 37 HB2 0.02 -0.17 -0.07 -0.04 2.71 2.45 1f96A9 ASP 37 HB3 -0.37 0.08 -0.02 -0.04 2.70 2.35 1f96A9 ILE 38 H 0.05 0.04 -0.77 -0.55 8.25 7.03 1f96A9 ILE 38 HA 0.20 0.04 0.32 -0.75 4.18 3.99 1f96A9 ILE 38 HB 0.02 0.27 0.04 -0.04 1.89 2.18 1f96A9 ILE 38 HG12 0.07 0.11 -0.08 -0.04 1.49 1.55 1f96A9 ILE 38 HG13 0.14 -0.03 -0.20 -0.04 1.21 1.08 1f96A9 ILE 38 HG23 0.02 0.02 -0.18 -0.04 0.93 0.76 1f96A9 ILE 38 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.74 1f96A9 ALA 39 H -0.03 0.41 -0.11 -0.55 8.40 8.12 1f96A9 ALA 39 HA -0.08 0.01 0.30 -0.75 4.34 3.81 1f96A9 ALA 39 HB3 -0.06 0.03 -0.08 -0.04 1.41 1.26 1f96A9 ALA 40 H -0.03 0.29 -0.56 -0.55 8.40 7.55 1f96A9 ALA 40 HA -0.03 0.06 0.41 -0.75 4.34 4.03 1f96A9 ALA 40 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1f96A9 HIS 41 H 0.08 0.51 0.05 -0.55 8.41 8.50 1f96A9 HIS 41 HA -0.02 0.05 0.43 -0.75 4.63 4.34 1f96A9 HIS 41 HB2 0.04 0.00 0.05 -0.04 3.26 3.32 1f96A9 HIS 41 HB3 0.09 0.07 0.14 -0.04 3.20 3.45 1f96A9 HIS 41 HD2 0.15 -0.00 0.04 -0.04 6.97 7.11 1f96A9 HIS 41 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.58 1f96A9 ILE 42 H -0.86 0.48 -0.10 -0.55 8.25 7.22 1f96A9 ILE 42 HA -0.48 0.02 0.31 -0.75 4.18 3.27 1f96A9 ILE 42 HB -0.21 0.03 -0.00 -0.04 1.89 1.66 1f96A9 ILE 42 HG12 -0.41 0.00 -0.13 -0.04 1.49 0.91 1f96A9 ILE 42 HG13 -1.12 0.14 0.11 -0.04 1.21 0.31 1f96A9 ILE 42 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 1f96A9 ILE 42 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.62 1f96A9 LYS 43 H -0.12 0.42 -0.36 -0.55 8.42 7.80 1f96A9 LYS 43 HA 0.05 -0.04 0.30 -0.75 4.32 3.88 1f96A9 LYS 43 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 1f96A9 LYS 43 HB3 -0.02 0.11 0.17 -0.04 1.79 2.02 1f96A9 LYS 43 HG2 0.05 -0.09 -0.20 -0.04 1.46 1.18 1f96A9 LYS 43 HG3 0.08 -0.04 -0.12 -0.04 1.46 1.35 1f96A9 LYS 43 HD2 0.06 0.11 0.10 -0.04 1.69 1.92 1f96A9 LYS 43 HD3 0.02 -0.09 0.06 -0.04 1.68 1.62 1f96A9 LYS 43 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1f96A9 LYS 43 HE3 0.00 0.09 0.05 -0.04 2.99 3.09 1f96A9 LYS 44 H -0.05 0.52 -0.15 -0.55 8.42 8.18 1f96A9 LYS 44 HA -0.02 -0.01 0.38 -0.75 4.32 3.92 1f96A9 LYS 44 HB2 -0.01 0.11 0.16 -0.04 1.87 2.08 1f96A9 LYS 44 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1f96A9 LYS 44 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 1f96A9 LYS 44 HG3 -0.01 0.26 0.16 -0.04 1.46 1.83 1f96A9 LYS 44 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1f96A9 LYS 44 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 1f96A9 LYS 44 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1f96A9 LYS 44 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1f96A9 GLU 45 H -0.14 0.59 -0.22 -0.55 8.60 8.29 1f96A9 GLU 45 HA -0.13 0.02 0.38 -0.75 4.29 3.81 1f96A9 GLU 45 HB2 -0.46 0.14 0.13 -0.04 2.09 1.86 1f96A9 GLU 45 HB3 -0.32 -0.06 -0.01 -0.04 1.99 1.56 1f96A9 GLU 45 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.20 1f96A9 GLU 45 HG3 -0.00 0.29 0.05 -0.04 2.34 2.64 1f96A9 PHE 46 H -0.43 0.53 -0.17 -0.55 8.34 7.72 1f96A9 PHE 46 HA -0.58 -0.04 0.43 -0.75 4.62 3.68 1f96A9 PHE 46 HB2 -1.04 0.14 0.11 -0.04 3.15 2.32 1f96A9 PHE 46 HB3 -3.46 -0.02 -0.08 -0.04 3.06 -0.54 1f96A9 PHE 46 HD2 -1.08 0.03 -0.10 -0.04 7.28 6.08 1f96A9 PHE 46 HE2 -0.45 -0.03 -0.11 -0.04 7.38 6.75 1f96A9 PHE 46 HZ -0.18 -0.07 -0.38 -0.04 7.32 6.65 1f96A9 ASP 47 H -0.20 0.64 -0.11 -0.55 8.40 8.18 1f96A9 ASP 47 HA 0.21 0.03 0.02 -0.75 4.63 4.13 1f96A9 ASP 47 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 1f96A9 ASP 47 HB3 0.10 -0.02 0.00 -0.04 2.70 2.73 1f96A9 LYS 48 H -0.04 0.53 -0.21 -0.55 8.42 8.15 1f96A9 LYS 48 HA 0.03 0.06 0.53 -0.75 4.32 4.19 1f96A9 LYS 48 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 1f96A9 LYS 48 HB3 -0.03 0.07 0.13 -0.04 1.79 1.91 1f96A9 LYS 48 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.33 1f96A9 LYS 48 HG3 -0.00 0.03 -0.24 -0.04 1.46 1.20 1f96A9 LYS 48 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1f96A9 LYS 48 HD3 0.02 0.06 0.14 -0.04 1.68 1.85 1f96A9 LYS 48 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1f96A9 LYS 48 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1f96A9 LYS 49 H -0.01 0.53 -0.06 -0.55 8.42 8.33 1f96A9 LYS 49 HA 0.01 0.06 0.56 -0.75 4.32 4.19 1f96A9 LYS 49 HB2 0.18 -0.03 0.21 -0.04 1.87 2.19 1f96A9 LYS 49 HB3 0.04 -0.07 -0.00 -0.04 1.79 1.72 1f96A9 LYS 49 HG2 -0.05 0.15 0.13 -0.04 1.46 1.65 1f96A9 LYS 49 HG3 -0.03 -0.10 -0.00 -0.04 1.46 1.28 1f96A9 LYS 49 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1f96A9 LYS 49 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.59 1f96A9 LYS 49 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1f96A9 LYS 49 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1f96A9 TYR 50 H 0.38 0.24 0.16 -0.55 8.29 8.52 1f96A9 TYR 50 HA 0.17 0.03 0.56 -0.75 4.56 4.56 1f96A9 TYR 50 HB2 0.22 0.10 0.08 -0.04 3.06 3.42 1f96A9 TYR 50 HB3 0.62 -0.04 0.07 -0.04 2.98 3.60 1f96A9 TYR 50 HD2 0.20 0.00 0.05 -0.04 7.15 7.36 1f96A9 TYR 50 HE2 0.10 -0.05 -0.05 -0.04 6.85 6.81 1f96A9 ASN 51 H 0.24 0.11 -0.50 -0.55 8.53 7.83 1f96A9 ASN 51 HA 0.17 0.24 0.39 -0.75 4.76 4.80 1f96A9 ASN 51 HB2 0.20 0.15 0.51 -0.04 2.88 3.70 1f96A9 ASN 51 HB3 0.13 -0.07 0.13 -0.04 2.79 2.93 1f96A9 ASN 51 HD21 0.06 -0.08 -0.04 -0.04 7.03 6.93 1f96A9 ASN 51 HD22 0.08 -0.05 0.01 -0.04 7.74 7.74 1f96A9 PRO 52 HA 0.38 -0.19 0.45 -0.51 4.44 4.58 1f96A9 PRO 52 HB2 0.08 0.04 0.08 -0.04 2.28 2.44 1f96A9 PRO 52 HB3 0.12 -0.04 0.18 -0.04 2.02 2.24 1f96A9 PRO 52 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 1f96A9 PRO 52 HG3 0.08 0.00 0.09 -0.04 2.03 2.16 1f96A9 PRO 52 HD2 0.11 0.07 0.26 -0.04 3.68 4.08 1f96A9 PRO 52 HD3 0.12 0.28 0.24 -0.04 3.65 4.25 1f96A9 THR 53 H -0.12 0.40 0.21 -0.55 8.28 8.22 1f96A9 THR 53 HA 0.12 -0.04 0.51 -0.75 4.39 4.22 1f96A9 THR 53 HB 0.04 0.02 0.11 -0.04 4.32 4.46 1f96A9 THR 53 HG23 0.03 -0.02 0.22 -0.04 1.22 1.41 1f96A9 TRP 54 H 0.39 0.14 0.12 -0.55 7.97 8.06 1f96A9 TRP 54 HA -0.33 0.11 0.59 -0.75 4.62 4.24 1f96A9 TRP 54 HB2 -0.07 0.03 0.04 -0.04 3.23 3.20 1f96A9 TRP 54 HB3 -0.19 -0.02 -0.16 -0.04 3.23 2.82 1f96A9 TRP 54 HD1 -0.03 -0.17 -0.16 -0.04 7.22 6.82 1f96A9 TRP 54 HE1 0.08 0.70 -0.26 -0.04 10.20 10.67 1f96A9 TRP 54 HE3 -0.48 -0.03 -0.19 -0.04 7.59 6.85 1f96A9 TRP 54 HZ2 0.14 0.10 -0.08 -0.04 7.44 7.55 1f96A9 TRP 54 HZ3 -0.76 -0.06 -0.18 -0.04 7.13 6.09 1f96A9 TRP 54 HH2 -0.38 -0.07 -0.08 -0.04 7.19 6.62 1f96A9 HIS 55 H -0.38 0.72 0.25 -0.55 8.41 8.45 1f96A9 HIS 55 HA -0.09 0.14 0.91 -0.75 4.63 4.84 1f96A9 HIS 55 HB2 -0.99 0.01 0.11 -0.04 3.26 2.36 1f96A9 HIS 55 HB3 -0.20 -0.03 0.02 -0.04 3.20 2.95 1f96A9 HIS 55 HD2 0.02 0.02 -0.16 -0.04 6.97 6.80 1f96A9 HIS 55 HE1 0.11 -0.06 0.00 -0.04 7.75 7.76 1f96A9 CYS 56 H -0.04 0.23 0.18 -0.55 8.50 8.32 1f96A9 CYS 56 HA -0.19 0.34 0.92 -0.75 4.58 4.89 1f96A9 CYS 56 HB2 -0.05 -0.05 -0.13 -0.04 2.97 2.70 1f96A9 CYS 56 HB3 -0.05 0.03 0.06 -0.04 2.97 2.98 1f96A9 ILE 57 H -0.08 0.53 0.31 -0.55 8.25 8.45 1f96A9 ILE 57 HA -0.09 0.12 0.67 -0.75 4.18 4.13 1f96A9 ILE 57 HB 0.16 -0.04 -0.09 -0.04 1.89 1.88 1f96A9 ILE 57 HG12 -0.02 0.15 -0.06 -0.04 1.49 1.53 1f96A9 ILE 57 HG13 -0.02 -0.12 -0.81 -0.04 1.21 0.21 1f96A9 ILE 57 HG23 -0.24 -0.00 -0.12 -0.04 0.93 0.52 1f96A9 ILE 57 HD13 0.15 -0.00 -0.16 -0.04 0.88 0.82 1f96A9 VAL 58 H -0.19 0.24 0.13 -0.55 8.24 7.87 1f96A9 VAL 58 HA -0.03 0.44 0.88 -0.75 4.13 4.66 1f96A9 VAL 58 HB -0.07 0.03 0.02 -0.04 2.12 2.05 1f96A9 VAL 58 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1f96A9 VAL 58 HG23 -0.06 -0.02 -0.17 -0.04 0.95 0.65 1f96A9 GLY 59 H 0.00 0.55 0.14 -0.55 8.43 8.58 1f96A9 GLY 59 HA2 -0.06 0.10 0.35 -0.51 4.01 3.89 1f96A9 GLY 59 HA3 -0.20 -0.01 0.43 -0.51 4.01 3.73 1f96A9 ARG 60 H 0.10 0.13 0.09 -0.55 8.46 8.23 1f96A9 ARG 60 HA 0.17 -0.01 0.43 -0.75 4.34 4.17 1f96A9 ARG 60 HB2 0.10 0.00 0.25 -0.04 1.90 2.21 1f96A9 ARG 60 HB3 0.08 0.24 0.14 -0.04 1.80 2.22 1f96A9 ARG 60 HG2 0.05 -0.10 -0.19 -0.04 1.67 1.39 1f96A9 ARG 60 HG3 0.07 0.01 -0.02 -0.04 1.67 1.68 1f96A9 ARG 60 HD2 0.06 -0.02 0.06 -0.04 3.22 3.28 1f96A9 ARG 60 HD3 0.05 0.18 0.05 -0.04 3.22 3.46 1f96A9 ASN 61 H 0.47 0.04 0.00 -0.55 8.53 8.49 1f96A9 ASN 61 HA 0.14 0.04 0.35 -0.75 4.76 4.54 1f96A9 ASN 61 HB2 0.09 0.35 0.31 -0.04 2.88 3.60 1f96A9 ASN 61 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 1f96A9 ASN 61 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1f96A9 ASN 61 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1f96A9 PHE 62 H 0.08 0.19 0.05 -0.55 8.34 8.11 1f96A9 PHE 62 HA 0.02 0.07 0.48 -0.75 4.62 4.43 1f96A9 PHE 62 HB2 0.01 0.09 -0.03 -0.04 3.15 3.18 1f96A9 PHE 62 HB3 0.01 0.19 -0.16 -0.04 3.06 3.05 1f96A9 PHE 62 HD2 0.01 -0.19 -0.26 -0.04 7.28 6.80 1f96A9 PHE 62 HE2 -0.00 -0.00 -0.22 -0.04 7.38 7.12 1f96A9 PHE 62 HZ 0.01 0.07 -0.31 -0.04 7.32 7.06 1f96A9 GLY 63 H 0.05 0.17 0.12 -0.55 8.43 8.22 1f96A9 GLY 63 HA2 -0.19 0.13 0.74 -0.51 4.01 4.18 1f96A9 GLY 63 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 1f96A9 SER 64 H -0.12 0.22 0.15 -0.55 8.46 8.17 1f96A9 SER 64 HA 0.08 0.16 0.77 -0.75 4.49 4.73 1f96A9 SER 64 HB2 0.13 0.04 -0.10 -0.04 3.95 3.97 1f96A9 SER 64 HB3 0.15 0.05 -0.31 -0.04 3.93 3.77 1f96A9 TYR 65 H 0.16 0.25 0.12 -0.55 8.29 8.27 1f96A9 TYR 65 HA -0.02 0.16 0.87 -0.75 4.56 4.82 1f96A9 TYR 65 HB2 -0.02 0.00 -0.10 -0.04 3.06 2.90 1f96A9 TYR 65 HB3 -0.01 -0.00 0.06 -0.04 2.98 2.99 1f96A9 TYR 65 HD2 -0.03 -0.01 -0.31 -0.04 7.15 6.76 1f96A9 TYR 65 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.64 1f96A9 VAL 66 H -0.36 0.27 0.15 -0.55 8.24 7.76 1f96A9 VAL 66 HA 0.15 0.12 0.59 -0.75 4.13 4.23 1f96A9 VAL 66 HB 0.07 -0.00 -0.18 -0.04 2.12 1.96 1f96A9 VAL 66 HG13 0.27 0.06 0.03 -0.04 0.97 1.29 1f96A9 VAL 66 HG23 0.26 0.01 -0.39 -0.04 0.95 0.79 1f96A9 THR 67 H 0.03 0.20 0.15 -0.55 8.28 8.10 1f96A9 THR 67 HA -0.28 0.19 0.94 -0.75 4.39 4.48 1f96A9 THR 67 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 1f96A9 THR 67 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 1f96A9 HIS 68 H -0.55 0.22 0.13 -0.55 8.41 7.67 1f96A9 HIS 68 HA -0.00 0.07 0.63 -0.75 4.63 4.57 1f96A9 HIS 68 HB2 0.01 0.27 0.05 -0.04 3.26 3.56 1f96A9 HIS 68 HB3 -0.27 0.08 -0.24 -0.04 3.20 2.73 1f96A9 HIS 68 HD2 -0.68 -0.00 -0.33 -0.04 6.97 5.90 1f96A9 HIS 68 HE1 -0.48 -0.04 -0.08 -0.04 7.75 7.10 1f96A9 GLU 69 H 0.07 0.16 0.20 -0.55 8.60 8.48 1f96A9 GLU 69 HA -0.01 0.02 0.52 -0.75 4.29 4.05 1f96A9 GLU 69 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 1f96A9 GLU 69 HB3 0.01 -0.10 0.14 -0.04 1.99 2.00 1f96A9 GLU 69 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.39 1f96A9 GLU 69 HG3 0.26 0.16 -0.25 -0.04 2.34 2.47 1f96A9 THR 70 H 0.02 0.06 0.16 -0.55 8.28 7.97 1f96A9 THR 70 HA 0.06 0.04 0.38 -0.75 4.39 4.12 1f96A9 THR 70 HB -0.00 -0.02 0.06 -0.04 4.32 4.32 1f96A9 THR 70 HG23 -0.02 0.02 0.08 -0.04 1.22 1.25 1f96A9 LYS 71 H 0.00 0.11 0.13 -0.55 8.42 8.11 1f96A9 LYS 71 HA -0.09 -0.06 0.19 -0.75 4.32 3.62 1f96A9 LYS 71 HB2 -0.19 0.30 0.09 -0.04 1.87 2.02 1f96A9 LYS 71 HB3 -0.21 -0.10 0.16 -0.04 1.79 1.60 1f96A9 LYS 71 HG2 -0.04 -0.08 -0.31 -0.04 1.46 0.99 1f96A9 LYS 71 HG3 -0.05 0.03 -0.09 -0.04 1.46 1.31 1f96A9 LYS 71 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 1f96A9 LYS 71 HD3 -0.05 -0.06 -0.11 -0.04 1.68 1.42 1f96A9 LYS 71 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1f96A9 LYS 71 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1f96A9 HIS 72 H 0.04 0.10 -0.05 -0.55 8.41 7.95 1f96A9 HIS 72 HA -0.12 -0.05 0.50 -0.75 4.63 4.21 1f96A9 HIS 72 HB2 -0.05 0.23 -0.13 -0.04 3.26 3.28 1f96A9 HIS 72 HB3 -0.26 -0.13 0.18 -0.04 3.20 2.95 1f96A9 HIS 72 HD2 -0.24 -0.16 0.10 -0.04 6.97 6.62 1f96A9 HIS 72 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 1f96A9 PHE 73 H 0.07 0.58 0.29 -0.55 8.34 8.73 1f96A9 PHE 73 HA -0.00 0.14 0.76 -0.75 4.62 4.76 1f96A9 PHE 73 HB2 -0.72 0.18 -0.08 -0.04 3.15 2.49 1f96A9 PHE 73 HB3 -0.31 -0.07 -0.01 -0.04 3.06 2.62 1f96A9 PHE 73 HD2 -0.88 0.03 -0.27 -0.04 7.28 6.12 1f96A9 PHE 73 HE2 -0.29 -0.01 -0.12 -0.04 7.38 6.92 1f96A9 PHE 73 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.01 1f96A9 ILE 74 H -0.87 0.64 0.34 -0.55 8.25 7.82 1f96A9 ILE 74 HA 0.12 0.09 0.56 -0.75 4.18 4.20 1f96A9 ILE 74 HB 0.07 -0.05 -0.12 -0.04 1.89 1.75 1f96A9 ILE 74 HG12 0.28 0.07 -0.41 -0.04 1.49 1.39 1f96A9 ILE 74 HG13 0.21 -0.12 0.04 -0.04 1.21 1.29 1f96A9 ILE 74 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1f96A9 ILE 74 HD13 0.31 -0.02 -0.09 -0.04 0.88 1.04 1f96A9 TYR 75 H 0.20 0.08 -0.11 -0.55 8.29 7.91 1f96A9 TYR 75 HA -0.29 0.32 0.98 -0.75 4.56 4.82 1f96A9 TYR 75 HB2 0.00 0.07 -0.11 -0.04 3.06 2.99 1f96A9 TYR 75 HB3 0.14 -0.11 0.05 -0.04 2.98 3.02 1f96A9 TYR 75 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 1f96A9 TYR 75 HE2 -0.03 -0.00 -0.26 -0.04 6.85 6.53 1f96A9 PHE 76 H -0.82 0.73 0.29 -0.55 8.34 7.99 1f96A9 PHE 76 HA -0.12 0.04 0.78 -0.75 4.62 4.57 1f96A9 PHE 76 HB2 -0.02 0.23 -0.35 -0.04 3.15 2.97 1f96A9 PHE 76 HB3 -0.02 -0.14 -0.21 -0.04 3.06 2.64 1f96A9 PHE 76 HD2 -0.03 0.01 -0.47 -0.04 7.28 6.75 1f96A9 PHE 76 HE2 -0.01 -0.03 -0.22 -0.04 7.38 7.08 1f96A9 PHE 76 HZ 0.01 0.14 -0.34 -0.04 7.32 7.08 1f96A9 TYR 77 H 0.37 0.39 0.27 -0.55 8.29 8.76 1f96A9 TYR 77 HA -0.07 0.05 0.66 -0.75 4.56 4.45 1f96A9 TYR 77 HB2 0.00 0.01 0.14 -0.04 3.06 3.16 1f96A9 TYR 77 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.90 1f96A9 TYR 77 HD2 -0.07 -0.01 -0.03 -0.04 7.15 7.00 1f96A9 TYR 77 HE2 0.05 0.03 -0.06 -0.04 6.85 6.82 1f96A9 LEU 78 H 0.11 0.59 0.22 -0.55 8.37 8.75 1f96A9 LEU 78 HA 0.12 -0.03 0.50 -0.75 4.35 4.19 1f96A9 LEU 78 HB2 0.27 0.13 -0.14 -0.04 1.64 1.86 1f96A9 LEU 78 HB3 0.21 0.08 -0.07 -0.04 1.64 1.81 1f96A9 LEU 78 HG 0.09 0.06 -0.22 -0.04 1.64 1.53 1f96A9 LEU 78 HD13 0.04 -0.02 0.10 -0.04 0.93 1.01 1f96A9 LEU 78 HD23 0.13 0.01 -0.17 -0.04 0.89 0.83 1f96A9 GLY 79 H 0.07 0.15 0.11 -0.55 8.43 8.21 1f96A9 GLY 79 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 1f96A9 GLY 79 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 1f96A9 GLN 80 H 0.07 -0.01 -0.21 -0.55 8.47 7.78 1f96A9 GLN 80 HA 0.09 -0.03 0.23 -0.75 4.36 3.90 1f96A9 GLN 80 HB2 0.05 0.24 -0.02 -0.04 2.15 2.38 1f96A9 GLN 80 HB3 0.05 0.00 0.20 -0.04 2.02 2.23 1f96A9 GLN 80 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 1f96A9 GLN 80 HG3 0.04 -0.11 -0.21 -0.04 2.39 2.08 1f96A9 GLN 80 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.84 1f96A9 GLN 80 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1f96A9 VAL 81 H 0.09 0.05 -0.42 -0.55 8.24 7.41 1f96A9 VAL 81 HA 0.06 0.12 0.72 -0.75 4.13 4.28 1f96A9 VAL 81 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1f96A9 VAL 81 HG13 0.03 0.03 -0.14 -0.04 0.97 0.86 1f96A9 VAL 81 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 1f96A9 ALA 82 H -0.01 0.33 0.21 -0.55 8.40 8.38 1f96A9 ALA 82 HA -0.53 -0.04 0.57 -0.75 4.34 3.59 1f96A9 ALA 82 HB3 -0.36 0.00 -0.02 -0.04 1.41 0.99 1f96A9 ILE 83 H -0.45 0.45 0.30 -0.55 8.25 8.00 1f96A9 ILE 83 HA -0.11 0.24 1.13 -0.75 4.18 4.68 1f96A9 ILE 83 HB -0.76 0.10 0.14 -0.04 1.89 1.34 1f96A9 ILE 83 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.26 1f96A9 ILE 83 HG13 -0.05 0.13 -0.08 -0.04 1.21 1.17 1f96A9 ILE 83 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.47 1f96A9 ILE 83 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.88 1f96A9 LEU 84 H -0.09 0.67 0.41 -0.55 8.37 8.81 1f96A9 LEU 84 HA -0.03 0.16 1.09 -0.75 4.35 4.82 1f96A9 LEU 84 HB2 0.19 -0.02 -0.15 -0.04 1.64 1.62 1f96A9 LEU 84 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1f96A9 LEU 84 HG -0.12 0.06 -0.23 -0.04 1.64 1.31 1f96A9 LEU 84 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1f96A9 LEU 84 HD23 0.20 -0.01 -0.18 -0.04 0.89 0.86 1f96A9 LEU 85 H -0.29 0.55 0.33 -0.55 8.37 8.41 1f96A9 LEU 85 HA -0.31 0.41 0.83 -0.75 4.35 4.53 1f96A9 LEU 85 HB2 -0.12 0.05 -0.22 -0.04 1.64 1.32 1f96A9 LEU 85 HB3 -0.13 -0.07 -0.08 -0.04 1.64 1.32 1f96A9 LEU 85 HG 0.08 -0.03 -0.30 -0.04 1.64 1.34 1f96A9 LEU 85 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1f96A9 LEU 85 HD23 -0.34 -0.02 -0.17 -0.04 0.89 0.33 1f96A9 PHE 86 H -0.35 0.41 0.21 -0.55 8.34 8.05 1f96A9 PHE 86 HA -0.30 -0.06 0.35 -0.75 4.62 3.85 1f96A9 PHE 86 HB2 -0.05 0.36 0.31 -0.04 3.15 3.73 1f96A9 PHE 86 HB3 -0.57 -0.07 0.33 -0.04 3.06 2.71 1f96A9 PHE 86 HD2 -0.32 0.07 -0.23 -0.04 7.28 6.76 1f96A9 PHE 86 HE2 0.16 -0.01 -0.13 -0.04 7.38 7.36 1f96A9 PHE 86 HZ 0.10 -0.04 -0.18 -0.04 7.32 7.16 1f96A9 LYS 87 H -0.62 0.14 0.12 -0.55 8.42 7.50 1f96A9 LYS 87 HA -0.61 0.25 0.98 -0.75 4.32 4.18 1f96A9 LYS 87 HB2 -1.03 -0.00 -0.34 -0.04 1.87 0.46 1f96A9 LYS 87 HB3 -3.17 -0.10 -0.15 -0.04 1.79 -1.67 1f96A9 LYS 87 HG2 -1.40 0.05 -0.12 -0.04 1.46 -0.05 1f96A9 LYS 87 HG3 -0.89 -0.06 0.02 -0.04 1.46 0.49 1f96A9 LYS 87 HD2 -1.11 -0.01 -0.19 -0.04 1.69 0.34 1f96A9 LYS 87 HD3 -0.49 -0.06 -0.75 -0.04 1.68 0.34 1f96A9 LYS 87 HE2 -0.39 -0.07 -0.49 -0.04 2.99 2.00 1f96A9 LYS 87 HE3 -0.35 0.11 -0.22 -0.04 2.99 2.49 1f96A9 SER 88 H -0.32 0.39 0.30 -0.55 8.46 8.28 1f96A9 SER 88 HA -0.04 0.00 0.88 -0.75 4.49 4.57 1f96A9 SER 88 HB2 0.30 0.15 -0.04 -0.04 3.95 4.31 1f96A9 SER 88 HB3 0.22 0.01 0.14 -0.04 3.93 4.26 1f96A9 GLY 89 H -0.05 0.08 0.08 -0.55 8.43 7.99 1f96A9 GLY 89 HA2 -0.02 0.10 0.26 -0.51 4.01 3.84 1f96A9 GLY 89 HA3 -0.07 0.20 0.26 -0.51 4.01 3.90