============================================================================= 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 -9.539 12.786 -10.706 -99.200 -91.000 HIS 41 0.900 -12.801 8.525 -6.390 -99.200 -91.000 PHE 46 1.000 -15.931 3.139 -1.271 -99.200 -91.000 TYR 50 0.840 -19.929 2.351 2.556 -99.200 -91.000 TRP 54 1.040 -13.466 3.133 4.398 -99.200 -91.000 TRP6 54 1.020 -14.520 1.452 3.122 -99.200 -91.000 HIS 55 0.900 -6.230 1.142 6.554 -99.200 -91.000 PHE 62 1.000 0.329 -3.099 -4.696 -99.200 -91.000 TYR 65 0.840 2.816 -9.548 4.760 -99.200 -91.000 HIS 68 0.900 -8.225 -6.602 6.862 -99.200 -91.000 HIS 72 0.900 -15.816 -3.787 8.338 -99.200 -91.000 PHE 73 1.000 -8.156 -7.968 2.348 -99.200 -91.000 TYR 75 0.840 -5.066 -6.696 -4.459 -99.200 -91.000 PHE 76 1.000 -11.749 -3.951 -6.868 -99.200 -91.000 TYR 77 0.840 -4.574 -8.154 -9.595 -99.200 -91.000 PHE 86 1.000 -6.547 -2.767 3.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f96A4 MET 1 HA -0.01 -0.00 0.10 -0.75 4.52 3.86 1f96A4 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 1f96A4 MET 1 HB3 -0.00 -0.02 0.08 -0.04 2.03 2.04 1f96A4 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 1f96A4 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.53 1f96A4 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1f96A4 CYS 2 H 0.00 0.15 0.05 -0.55 8.50 8.15 1f96A4 CYS 2 HA 0.00 -0.01 0.44 -0.75 4.58 4.26 1f96A4 CYS 2 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1f96A4 CYS 2 HB3 0.01 -0.02 0.05 -0.04 2.97 2.97 1f96A4 ASP 3 H 0.00 0.07 0.21 -0.55 8.40 8.14 1f96A4 ASP 3 HA -0.00 0.10 0.41 -0.75 4.63 4.39 1f96A4 ASP 3 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 1f96A4 ASP 3 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1f96A4 ARG 4 H -0.01 0.16 0.10 -0.55 8.46 8.15 1f96A4 ARG 4 HA -0.02 0.11 0.39 -0.75 4.34 4.06 1f96A4 ARG 4 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.96 1f96A4 ARG 4 HB3 -0.04 0.01 0.02 -0.04 1.80 1.75 1f96A4 ARG 4 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.67 1f96A4 ARG 4 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1f96A4 ARG 4 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.20 1f96A4 ARG 4 HD3 -0.01 0.08 0.03 -0.04 3.22 3.29 1f96A4 LYS 5 H -0.02 0.55 -0.49 -0.55 8.42 7.91 1f96A4 LYS 5 HA -0.04 0.09 0.45 -0.75 4.32 4.06 1f96A4 LYS 5 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.80 1f96A4 LYS 5 HB3 -0.00 -0.13 0.15 -0.04 1.79 1.77 1f96A4 LYS 5 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 1f96A4 LYS 5 HG3 -0.00 0.04 -0.36 -0.04 1.46 1.09 1f96A4 LYS 5 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1f96A4 LYS 5 HD3 -0.03 0.09 -0.02 -0.04 1.68 1.68 1f96A4 LYS 5 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1f96A4 LYS 5 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1f96A4 ALA 6 H 0.00 -0.02 0.06 -0.55 8.40 7.90 1f96A4 ALA 6 HA 0.08 0.00 0.57 -0.75 4.34 4.24 1f96A4 ALA 6 HB3 -0.13 0.04 -0.15 -0.04 1.41 1.13 1f96A4 VAL 7 H 0.15 0.19 0.18 -0.55 8.24 8.21 1f96A4 VAL 7 HA 0.06 0.11 0.63 -0.75 4.13 4.17 1f96A4 VAL 7 HB 0.07 0.11 0.03 -0.04 2.12 2.28 1f96A4 VAL 7 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 1f96A4 VAL 7 HG23 0.16 -0.05 0.05 -0.04 0.95 1.07 1f96A4 ILE 8 H 0.07 0.15 0.23 -0.55 8.25 8.15 1f96A4 ILE 8 HA 0.23 0.18 0.86 -0.75 4.18 4.70 1f96A4 ILE 8 HB 0.05 0.01 0.15 -0.04 1.89 2.06 1f96A4 ILE 8 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1f96A4 ILE 8 HG13 0.06 0.02 -0.03 -0.04 1.21 1.22 1f96A4 ILE 8 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 1f96A4 ILE 8 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 1f96A4 LYS 9 H 0.17 0.36 0.36 -0.55 8.42 8.76 1f96A4 LYS 9 HA 0.06 0.21 0.89 -0.75 4.32 4.73 1f96A4 LYS 9 HB2 0.14 -0.04 -0.03 -0.04 1.87 1.91 1f96A4 LYS 9 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1f96A4 LYS 9 HG2 0.28 -0.04 -0.56 -0.04 1.46 1.11 1f96A4 LYS 9 HG3 0.30 -0.04 -0.12 -0.04 1.46 1.56 1f96A4 LYS 9 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1f96A4 LYS 9 HD3 0.05 0.28 0.14 -0.04 1.68 2.11 1f96A4 LYS 9 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.78 1f96A4 LYS 9 HE3 -0.14 -0.04 -0.07 -0.04 2.99 2.70 1f96A4 ASN 10 H 0.06 0.23 0.23 -0.55 8.53 8.50 1f96A4 ASN 10 HA 0.02 0.31 0.93 -0.75 4.76 5.26 1f96A4 ASN 10 HB2 -0.23 -0.08 0.09 -0.04 2.88 2.63 1f96A4 ASN 10 HB3 0.17 0.07 0.10 -0.04 2.79 3.08 1f96A4 ASN 10 HD21 0.19 0.03 -0.03 -0.04 7.03 7.18 1f96A4 ASN 10 HD22 -0.07 0.00 -0.07 -0.04 7.74 7.56 1f96A4 ALA 11 H -0.00 0.11 -0.16 -0.55 8.40 7.81 1f96A4 ALA 11 HA -0.08 -0.02 0.54 -0.75 4.34 4.03 1f96A4 ALA 11 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1f96A4 ASP 12 H -0.04 0.15 0.29 -0.55 8.40 8.25 1f96A4 ASP 12 HA 0.07 0.04 0.47 -0.75 4.63 4.45 1f96A4 ASP 12 HB2 0.22 0.20 -0.13 -0.04 2.71 2.95 1f96A4 ASP 12 HB3 0.24 0.05 0.09 -0.04 2.70 3.04 1f96A4 MET 13 H 0.02 0.24 0.19 -0.55 8.47 8.38 1f96A4 MET 13 HA -0.02 0.10 0.39 -0.75 4.52 4.23 1f96A4 MET 13 HB2 -0.04 -0.06 0.12 -0.04 2.15 2.13 1f96A4 MET 13 HB3 -0.02 0.02 -0.17 -0.04 2.03 1.81 1f96A4 MET 13 HG2 0.01 0.04 -0.27 -0.04 2.63 2.37 1f96A4 MET 13 HG3 0.04 0.11 -0.23 -0.04 2.56 2.44 1f96A4 MET 13 HE3 0.00 0.01 -0.26 -0.04 2.10 1.81 1f96A4 SER 14 H -0.01 0.22 0.15 -0.55 8.46 8.28 1f96A4 SER 14 HA 0.03 0.11 0.44 -0.75 4.49 4.31 1f96A4 SER 14 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1f96A4 SER 14 HB3 0.06 -0.07 0.14 -0.04 3.93 4.02 1f96A4 GLU 15 H 0.04 0.19 0.22 -0.55 8.60 8.50 1f96A4 GLU 15 HA 0.03 0.15 0.48 -0.75 4.29 4.20 1f96A4 GLU 15 HB2 0.03 -0.03 0.16 -0.04 2.09 2.20 1f96A4 GLU 15 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 1f96A4 GLU 15 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 1f96A4 GLU 15 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 1f96A4 GLU 16 H 0.05 0.10 -0.03 -0.55 8.60 8.17 1f96A4 GLU 16 HA 0.05 0.13 0.39 -0.75 4.29 4.10 1f96A4 GLU 16 HB2 0.07 0.08 0.00 -0.04 2.09 2.21 1f96A4 GLU 16 HB3 0.05 0.05 0.09 -0.04 1.99 2.14 1f96A4 GLU 16 HG2 0.08 -0.14 0.06 -0.04 2.34 2.31 1f96A4 GLU 16 HG3 0.15 0.05 -0.09 -0.04 2.34 2.41 1f96A4 MET 17 H 0.11 0.03 -0.38 -0.55 8.47 7.69 1f96A4 MET 17 HA 0.16 0.10 0.33 -0.75 4.52 4.36 1f96A4 MET 17 HB2 0.13 0.08 0.02 -0.04 2.15 2.34 1f96A4 MET 17 HB3 0.23 0.06 -0.08 -0.04 2.03 2.20 1f96A4 MET 17 HG2 0.32 0.07 -0.00 -0.04 2.63 2.98 1f96A4 MET 17 HG3 0.20 -0.13 0.03 -0.04 2.56 2.62 1f96A4 MET 17 HE3 0.29 0.03 0.04 -0.04 2.10 2.42 1f96A4 GLN 18 H 0.09 0.44 -0.23 -0.55 8.47 8.22 1f96A4 GLN 18 HA 0.14 0.03 0.31 -0.75 4.36 4.09 1f96A4 GLN 18 HB2 0.02 0.01 -0.02 -0.04 2.15 2.12 1f96A4 GLN 18 HB3 0.06 -0.04 0.04 -0.04 2.02 2.05 1f96A4 GLN 18 HG2 0.04 0.11 0.25 -0.04 2.40 2.76 1f96A4 GLN 18 HG3 0.01 0.09 0.08 -0.04 2.39 2.53 1f96A4 GLN 18 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1f96A4 GLN 18 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.67 1f96A4 GLN 19 H 0.04 0.45 -0.28 -0.55 8.47 8.13 1f96A4 GLN 19 HA -0.06 0.10 0.46 -0.75 4.36 4.10 1f96A4 GLN 19 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1f96A4 GLN 19 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.98 1f96A4 GLN 19 HG2 0.00 0.21 0.10 -0.04 2.40 2.67 1f96A4 GLN 19 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 1f96A4 GLN 19 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1f96A4 GLN 19 HE22 -0.06 0.08 0.00 -0.04 7.69 7.67 1f96A4 ASP 20 H 0.09 0.64 -0.14 -0.55 8.40 8.44 1f96A4 ASP 20 HA 0.07 0.01 0.43 -0.75 4.63 4.39 1f96A4 ASP 20 HB2 0.07 0.03 0.08 -0.04 2.71 2.84 1f96A4 ASP 20 HB3 0.14 0.09 0.12 -0.04 2.70 3.01 1f96A4 SER 21 H 0.21 0.58 -0.23 -0.55 8.46 8.47 1f96A4 SER 21 HA 0.14 0.03 0.37 -0.75 4.49 4.27 1f96A4 SER 21 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 1f96A4 SER 21 HB3 0.26 0.09 0.03 -0.04 3.93 4.27 1f96A4 VAL 22 H -0.03 0.55 -0.22 -0.55 8.24 7.99 1f96A4 VAL 22 HA -0.13 0.00 0.31 -0.75 4.13 3.55 1f96A4 VAL 22 HB -0.25 0.08 0.12 -0.04 2.12 2.03 1f96A4 VAL 22 HG13 -0.33 0.05 -0.28 -0.04 0.97 0.37 1f96A4 VAL 22 HG23 -1.19 -0.03 -0.04 -0.04 0.95 -0.35 1f96A4 GLU 23 H -0.00 0.69 -0.15 -0.55 8.60 8.58 1f96A4 GLU 23 HA 0.00 0.01 0.46 -0.75 4.29 4.01 1f96A4 GLU 23 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1f96A4 GLU 23 HB3 0.04 0.04 0.17 -0.04 1.99 2.19 1f96A4 GLU 23 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.09 1f96A4 GLU 23 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1f96A4 CYS 24 H 0.12 0.74 -0.14 -0.55 8.50 8.67 1f96A4 CYS 24 HA 0.13 -0.00 0.41 -0.75 4.58 4.36 1f96A4 CYS 24 HB2 0.25 0.10 0.13 -0.04 2.97 3.40 1f96A4 CYS 24 HB3 0.31 -0.10 0.01 -0.04 2.97 3.16 1f96A4 ALA 25 H 0.11 0.49 -0.47 -0.55 8.40 7.99 1f96A4 ALA 25 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 1f96A4 ALA 25 HB3 0.14 0.06 0.02 -0.04 1.41 1.58 1f96A4 THR 26 H 0.07 0.52 -0.25 -0.55 8.28 8.06 1f96A4 THR 26 HA 0.05 -0.02 0.33 -0.75 4.39 4.00 1f96A4 THR 26 HB 0.02 0.15 0.16 -0.04 4.32 4.61 1f96A4 THR 26 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1f96A4 GLN 27 H 0.05 0.52 -0.17 -0.55 8.47 8.32 1f96A4 GLN 27 HA -0.01 0.05 0.36 -0.75 4.36 4.00 1f96A4 GLN 27 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 1f96A4 GLN 27 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 1f96A4 GLN 27 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1f96A4 GLN 27 HG3 0.02 0.27 0.09 -0.04 2.39 2.73 1f96A4 GLN 27 HE21 0.03 0.07 -0.24 -0.04 6.97 6.78 1f96A4 GLN 27 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1f96A4 ALA 28 H 0.13 0.52 -0.31 -0.55 8.40 8.19 1f96A4 ALA 28 HA 0.06 -0.00 0.32 -0.75 4.34 3.96 1f96A4 ALA 28 HB3 0.30 0.07 0.14 -0.04 1.41 1.88 1f96A4 LEU 29 H 0.06 0.54 -0.42 -0.55 8.37 8.00 1f96A4 LEU 29 HA 0.06 -0.22 0.50 -0.75 4.35 3.93 1f96A4 LEU 29 HB2 0.03 0.32 0.19 -0.04 1.64 2.15 1f96A4 LEU 29 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1f96A4 LEU 29 HG 0.05 0.10 -0.00 -0.04 1.64 1.75 1f96A4 LEU 29 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.85 1f96A4 LEU 29 HD23 0.03 -0.05 -0.07 -0.04 0.89 0.76 1f96A4 GLU 30 H -0.00 0.44 -0.05 -0.55 8.60 8.44 1f96A4 GLU 30 HA -0.02 0.04 0.41 -0.75 4.29 3.97 1f96A4 GLU 30 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 1f96A4 GLU 30 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 1f96A4 GLU 30 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1f96A4 GLU 30 HG3 -0.00 0.13 0.06 -0.04 2.34 2.48 1f96A4 LYS 31 H -0.11 0.57 -0.24 -0.55 8.42 8.09 1f96A4 LYS 31 HA -0.26 0.07 0.55 -0.75 4.32 3.93 1f96A4 LYS 31 HB2 -0.49 -0.03 0.03 -0.04 1.87 1.34 1f96A4 LYS 31 HB3 -0.74 -0.05 -0.00 -0.04 1.79 0.95 1f96A4 LYS 31 HG2 -0.17 0.16 -0.38 -0.04 1.46 1.03 1f96A4 LYS 31 HG3 -0.28 -0.07 -0.12 -0.04 1.46 0.95 1f96A4 LYS 31 HD2 -0.20 -0.01 -0.05 -0.04 1.69 1.39 1f96A4 LYS 31 HD3 -0.14 0.00 -0.31 -0.04 1.68 1.19 1f96A4 LYS 31 HE2 -0.09 -0.04 -0.06 -0.04 2.99 2.76 1f96A4 LYS 31 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 1f96A4 TYR 32 H -0.05 0.49 -0.00 -0.55 8.29 8.18 1f96A4 TYR 32 HA 0.00 0.20 0.86 -0.75 4.56 4.87 1f96A4 TYR 32 HB2 0.02 -0.08 0.04 -0.04 3.06 3.00 1f96A4 TYR 32 HB3 0.01 -0.08 -0.02 -0.04 2.98 2.86 1f96A4 TYR 32 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 1f96A4 TYR 32 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1f96A4 ASN 33 H 0.11 0.20 0.36 -0.55 8.53 8.65 1f96A4 ASN 33 HA 0.05 -0.12 0.44 -0.75 4.76 4.38 1f96A4 ASN 33 HB2 0.03 0.25 -0.03 -0.04 2.88 3.09 1f96A4 ASN 33 HB3 0.05 0.22 0.23 -0.04 2.79 3.24 1f96A4 ASN 33 HD21 0.03 0.06 0.14 -0.04 7.03 7.21 1f96A4 ASN 33 HD22 0.02 -0.06 0.07 -0.04 7.74 7.73 1f96A4 ILE 34 H 0.10 0.11 -0.09 -0.55 8.25 7.82 1f96A4 ILE 34 HA 0.02 0.18 0.71 -0.75 4.18 4.33 1f96A4 ILE 34 HB 0.02 -0.11 -0.01 -0.04 1.89 1.74 1f96A4 ILE 34 HG12 0.06 0.23 -0.84 -0.04 1.49 0.90 1f96A4 ILE 34 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 1f96A4 ILE 34 HG23 -0.02 -0.07 -0.02 -0.04 0.93 0.78 1f96A4 ILE 34 HD13 0.01 0.01 0.11 -0.04 0.88 0.97 1f96A4 GLU 35 H -0.02 0.27 0.06 -0.55 8.60 8.37 1f96A4 GLU 35 HA -0.05 0.07 0.28 -0.75 4.29 3.83 1f96A4 GLU 35 HB2 -0.12 0.22 -0.10 -0.04 2.09 2.04 1f96A4 GLU 35 HB3 -0.07 0.02 -0.05 -0.04 1.99 1.85 1f96A4 GLU 35 HG2 -0.05 -0.07 0.12 -0.04 2.34 2.31 1f96A4 GLU 35 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 1f96A4 LYS 36 H -0.05 0.08 -0.22 -0.55 8.42 7.68 1f96A4 LYS 36 HA -0.07 0.12 0.40 -0.75 4.32 4.02 1f96A4 LYS 36 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1f96A4 LYS 36 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 1f96A4 LYS 36 HG2 -0.06 0.01 -0.29 -0.04 1.46 1.09 1f96A4 LYS 36 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.39 1f96A4 LYS 36 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 1f96A4 LYS 36 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1f96A4 LYS 36 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1f96A4 LYS 36 HE3 -0.07 0.00 -0.08 -0.04 2.99 2.80 1f96A4 ASP 37 H -0.05 0.07 -0.14 -0.55 8.40 7.73 1f96A4 ASP 37 HA -0.12 0.07 0.37 -0.75 4.63 4.20 1f96A4 ASP 37 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 1f96A4 ASP 37 HB3 -0.50 0.05 -0.01 -0.04 2.70 2.20 1f96A4 ILE 38 H 0.04 0.69 -0.15 -0.55 8.25 8.28 1f96A4 ILE 38 HA 0.26 0.01 0.36 -0.75 4.18 4.05 1f96A4 ILE 38 HB -0.01 0.07 0.03 -0.04 1.89 1.94 1f96A4 ILE 38 HG12 0.16 -0.08 -0.28 -0.04 1.49 1.25 1f96A4 ILE 38 HG13 0.10 0.12 -0.05 -0.04 1.21 1.34 1f96A4 ILE 38 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 1f96A4 ILE 38 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.62 1f96A4 ALA 39 H -0.07 0.52 -0.19 -0.55 8.40 8.12 1f96A4 ALA 39 HA -0.16 -0.01 0.33 -0.75 4.34 3.75 1f96A4 ALA 39 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1f96A4 ALA 40 H -0.06 0.36 -0.47 -0.55 8.40 7.68 1f96A4 ALA 40 HA -0.04 0.04 0.45 -0.75 4.34 4.04 1f96A4 ALA 40 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1f96A4 HIS 41 H 0.07 0.54 0.05 -0.55 8.41 8.53 1f96A4 HIS 41 HA 0.02 0.05 0.45 -0.75 4.63 4.39 1f96A4 HIS 41 HB2 0.09 -0.01 0.06 -0.04 3.26 3.36 1f96A4 HIS 41 HB3 0.12 0.08 0.14 -0.04 3.20 3.49 1f96A4 HIS 41 HD2 0.16 -0.03 0.07 -0.04 6.97 7.13 1f96A4 HIS 41 HE1 0.07 -0.02 -0.07 -0.04 7.75 7.69 1f96A4 ILE 42 H -0.89 0.53 -0.08 -0.55 8.25 7.26 1f96A4 ILE 42 HA -0.17 0.00 0.33 -0.75 4.18 3.59 1f96A4 ILE 42 HB -0.40 0.08 0.02 -0.04 1.89 1.54 1f96A4 ILE 42 HG12 -0.25 -0.05 -0.11 -0.04 1.49 1.03 1f96A4 ILE 42 HG13 -1.19 0.13 0.04 -0.04 1.21 0.16 1f96A4 ILE 42 HG23 -0.60 -0.01 -0.19 -0.04 0.93 0.10 1f96A4 ILE 42 HD13 -0.11 -0.03 -0.28 -0.04 0.88 0.42 1f96A4 LYS 43 H -0.19 0.41 -0.42 -0.55 8.42 7.65 1f96A4 LYS 43 HA -0.15 -0.04 0.31 -0.75 4.32 3.68 1f96A4 LYS 43 HB2 -0.08 0.13 0.15 -0.04 1.87 2.03 1f96A4 LYS 43 HB3 -0.05 0.10 0.17 -0.04 1.79 1.97 1f96A4 LYS 43 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.41 1f96A4 LYS 43 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1f96A4 LYS 43 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 1f96A4 LYS 43 HD3 0.02 -0.11 -0.47 -0.04 1.68 1.08 1f96A4 LYS 43 HE2 0.05 -0.07 0.01 -0.04 2.99 2.94 1f96A4 LYS 43 HE3 0.07 0.05 0.14 -0.04 2.99 3.21 1f96A4 LYS 44 H -0.04 0.48 -0.19 -0.55 8.42 8.12 1f96A4 LYS 44 HA -0.00 0.02 0.46 -0.75 4.32 4.05 1f96A4 LYS 44 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 1f96A4 LYS 44 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1f96A4 LYS 44 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1f96A4 LYS 44 HG3 0.00 0.29 0.15 -0.04 1.46 1.86 1f96A4 LYS 44 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1f96A4 LYS 44 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1f96A4 LYS 44 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1f96A4 LYS 44 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1f96A4 GLU 45 H 0.04 0.74 0.00 -0.55 8.60 8.83 1f96A4 GLU 45 HA -0.00 0.02 0.38 -0.75 4.29 3.94 1f96A4 GLU 45 HB2 0.17 0.05 0.10 -0.04 2.09 2.37 1f96A4 GLU 45 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 1f96A4 GLU 45 HG2 0.07 -0.04 0.02 -0.04 2.34 2.35 1f96A4 GLU 45 HG3 0.19 0.24 0.06 -0.04 2.34 2.79 1f96A4 PHE 46 H 0.06 0.57 -0.23 -0.55 8.34 8.19 1f96A4 PHE 46 HA -0.48 -0.01 0.43 -0.75 4.62 3.80 1f96A4 PHE 46 HB2 -1.20 0.18 0.07 -0.04 3.15 2.16 1f96A4 PHE 46 HB3 -3.32 -0.04 -0.10 -0.04 3.06 -0.44 1f96A4 PHE 46 HD2 -1.11 0.07 -0.00 -0.04 7.28 6.20 1f96A4 PHE 46 HE2 -0.20 -0.01 -0.08 -0.04 7.38 7.06 1f96A4 PHE 46 HZ -0.10 -0.03 -0.53 -0.04 7.32 6.61 1f96A4 ASP 47 H -0.32 0.50 -0.20 -0.55 8.40 7.84 1f96A4 ASP 47 HA 0.28 0.16 0.01 -0.75 4.63 4.32 1f96A4 ASP 47 HB2 0.19 -0.08 0.04 -0.04 2.71 2.83 1f96A4 ASP 47 HB3 0.24 -0.09 0.13 -0.04 2.70 2.93 1f96A4 LYS 48 H -0.04 0.43 -0.39 -0.55 8.42 7.87 1f96A4 LYS 48 HA 0.04 0.05 0.50 -0.75 4.32 4.16 1f96A4 LYS 48 HB2 0.00 0.17 0.11 -0.04 1.87 2.11 1f96A4 LYS 48 HB3 -0.01 0.03 0.06 -0.04 1.79 1.82 1f96A4 LYS 48 HG2 0.02 -0.03 0.03 -0.04 1.46 1.43 1f96A4 LYS 48 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.36 1f96A4 LYS 48 HD2 -0.00 -0.01 -0.15 -0.04 1.69 1.49 1f96A4 LYS 48 HD3 0.01 0.05 0.13 -0.04 1.68 1.83 1f96A4 LYS 48 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1f96A4 LYS 48 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1f96A4 LYS 49 H -0.02 0.47 -0.06 -0.55 8.42 8.25 1f96A4 LYS 49 HA -0.04 0.07 0.55 -0.75 4.32 4.15 1f96A4 LYS 49 HB2 0.09 -0.04 0.17 -0.04 1.87 2.04 1f96A4 LYS 49 HB3 -0.14 -0.06 0.00 -0.04 1.79 1.55 1f96A4 LYS 49 HG2 -0.06 -0.04 0.00 -0.04 1.46 1.32 1f96A4 LYS 49 HG3 -0.06 0.27 0.13 -0.04 1.46 1.76 1f96A4 LYS 49 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.49 1f96A4 LYS 49 HD3 -0.17 -0.03 -0.09 -0.04 1.68 1.35 1f96A4 LYS 49 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.80 1f96A4 LYS 49 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 1f96A4 TYR 50 H 0.34 0.50 0.11 -0.55 8.29 8.68 1f96A4 TYR 50 HA 0.13 0.04 0.61 -0.75 4.56 4.59 1f96A4 TYR 50 HB2 0.58 0.16 0.03 -0.04 3.06 3.79 1f96A4 TYR 50 HB3 0.53 -0.05 0.07 -0.04 2.98 3.49 1f96A4 TYR 50 HD2 0.02 0.03 0.06 -0.04 7.15 7.22 1f96A4 TYR 50 HE2 -0.18 -0.06 -0.05 -0.04 6.85 6.53 1f96A4 ASN 51 H 0.25 0.01 -0.60 -0.55 8.53 7.65 1f96A4 ASN 51 HA 0.16 0.18 0.39 -0.75 4.76 4.74 1f96A4 ASN 51 HB2 0.18 0.13 0.47 -0.04 2.88 3.63 1f96A4 ASN 51 HB3 0.11 -0.05 0.12 -0.04 2.79 2.93 1f96A4 ASN 51 HD21 0.12 0.14 0.02 -0.04 7.03 7.27 1f96A4 ASN 51 HD22 0.06 -0.11 -0.10 -0.04 7.74 7.55 1f96A4 PRO 52 HA 0.36 -0.14 0.44 -0.51 4.44 4.58 1f96A4 PRO 52 HB2 0.07 0.04 0.03 -0.04 2.28 2.37 1f96A4 PRO 52 HB3 0.10 -0.08 0.19 -0.04 2.02 2.19 1f96A4 PRO 52 HG2 0.07 0.00 0.08 -0.04 2.03 2.15 1f96A4 PRO 52 HG3 0.11 -0.01 0.06 -0.04 2.03 2.15 1f96A4 PRO 52 HD2 0.10 0.06 0.20 -0.04 3.68 4.00 1f96A4 PRO 52 HD3 0.12 0.37 0.28 -0.04 3.65 4.38 1f96A4 THR 53 H -0.11 0.38 0.26 -0.55 8.28 8.25 1f96A4 THR 53 HA 0.11 -0.02 0.51 -0.75 4.39 4.24 1f96A4 THR 53 HB 0.01 0.03 0.11 -0.04 4.32 4.42 1f96A4 THR 53 HG23 -0.07 0.05 0.15 -0.04 1.22 1.31 1f96A4 TRP 54 H 0.25 0.17 0.15 -0.55 7.97 8.00 1f96A4 TRP 54 HA -0.41 0.15 0.81 -0.75 4.62 4.41 1f96A4 TRP 54 HB2 -0.11 0.09 0.11 -0.04 3.23 3.28 1f96A4 TRP 54 HB3 -0.19 -0.01 -0.16 -0.04 3.23 2.83 1f96A4 TRP 54 HD1 -0.02 -0.16 -0.19 -0.04 7.22 6.82 1f96A4 TRP 54 HE1 0.13 0.44 -0.36 -0.04 10.20 10.37 1f96A4 TRP 54 HE3 -0.19 -0.02 -0.21 -0.04 7.59 7.13 1f96A4 TRP 54 HZ2 0.08 0.07 -0.10 -0.04 7.44 7.44 1f96A4 TRP 54 HZ3 -0.06 -0.02 -0.19 -0.04 7.13 6.81 1f96A4 TRP 54 HH2 -0.13 -0.06 -0.09 -0.04 7.19 6.88 1f96A4 HIS 55 H -0.65 0.73 0.23 -0.55 8.41 8.18 1f96A4 HIS 55 HA -0.14 0.13 0.88 -0.75 4.63 4.74 1f96A4 HIS 55 HB2 -1.78 0.00 0.11 -0.04 3.26 1.56 1f96A4 HIS 55 HB3 -0.32 -0.03 0.02 -0.04 3.20 2.83 1f96A4 HIS 55 HD2 -0.98 0.05 -0.02 -0.04 6.97 5.97 1f96A4 HIS 55 HE1 -0.08 -0.04 -0.07 -0.04 7.75 7.52 1f96A4 CYS 56 H 0.03 0.22 0.18 -0.55 8.50 8.38 1f96A4 CYS 56 HA 0.04 0.32 0.97 -0.75 4.58 5.16 1f96A4 CYS 56 HB2 -0.06 -0.04 -0.13 -0.04 2.97 2.69 1f96A4 CYS 56 HB3 -0.06 0.02 0.07 -0.04 2.97 2.96 1f96A4 ILE 57 H -0.05 0.56 0.26 -0.55 8.25 8.46 1f96A4 ILE 57 HA -0.11 0.11 0.68 -0.75 4.18 4.11 1f96A4 ILE 57 HB 0.14 -0.04 -0.10 -0.04 1.89 1.85 1f96A4 ILE 57 HG12 0.05 0.14 -0.09 -0.04 1.49 1.55 1f96A4 ILE 57 HG13 0.17 -0.11 -0.84 -0.04 1.21 0.39 1f96A4 ILE 57 HG23 -0.29 -0.01 -0.17 -0.04 0.93 0.43 1f96A4 ILE 57 HD13 0.26 -0.01 -0.19 -0.04 0.88 0.89 1f96A4 VAL 58 H -0.27 0.23 0.12 -0.55 8.24 7.77 1f96A4 VAL 58 HA -0.28 0.43 0.88 -0.75 4.13 4.40 1f96A4 VAL 58 HB -0.15 -0.04 0.07 -0.04 2.12 1.96 1f96A4 VAL 58 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 1f96A4 VAL 58 HG23 -0.18 -0.04 -0.20 -0.04 0.95 0.49 1f96A4 GLY 59 H -0.20 0.54 0.17 -0.55 8.43 8.39 1f96A4 GLY 59 HA2 -0.12 0.07 0.38 -0.51 4.01 3.83 1f96A4 GLY 59 HA3 -0.28 0.01 0.45 -0.51 4.01 3.68 1f96A4 ARG 60 H 0.02 0.17 0.06 -0.55 8.46 8.16 1f96A4 ARG 60 HA 0.19 -0.01 0.44 -0.75 4.34 4.21 1f96A4 ARG 60 HB2 0.07 0.22 0.06 -0.04 1.90 2.21 1f96A4 ARG 60 HB3 0.06 0.01 0.05 -0.04 1.80 1.89 1f96A4 ARG 60 HG2 0.10 -0.01 0.21 -0.04 1.67 1.93 1f96A4 ARG 60 HG3 0.14 -0.06 0.12 -0.04 1.67 1.83 1f96A4 ARG 60 HD2 0.07 -0.03 0.06 -0.04 3.22 3.27 1f96A4 ARG 60 HD3 0.07 0.23 0.11 -0.04 3.22 3.59 1f96A4 ASN 61 H 0.43 0.05 -0.01 -0.55 8.53 8.45 1f96A4 ASN 61 HA 0.15 0.03 0.34 -0.75 4.76 4.53 1f96A4 ASN 61 HB2 0.09 0.37 0.50 -0.04 2.88 3.80 1f96A4 ASN 61 HB3 0.09 -0.07 -0.00 -0.04 2.79 2.77 1f96A4 ASN 61 HD21 0.04 -0.01 0.01 -0.04 7.03 7.04 1f96A4 ASN 61 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1f96A4 PHE 62 H 0.12 0.21 0.09 -0.55 8.34 8.21 1f96A4 PHE 62 HA -0.00 0.10 0.51 -0.75 4.62 4.47 1f96A4 PHE 62 HB2 0.00 0.08 -0.05 -0.04 3.15 3.15 1f96A4 PHE 62 HB3 0.00 0.15 -0.24 -0.04 3.06 2.93 1f96A4 PHE 62 HD2 0.02 -0.18 -0.24 -0.04 7.28 6.83 1f96A4 PHE 62 HE2 0.03 0.00 -0.21 -0.04 7.38 7.16 1f96A4 PHE 62 HZ -0.02 0.07 -0.30 -0.04 7.32 7.03 1f96A4 GLY 63 H 0.02 0.21 0.13 -0.55 8.43 8.24 1f96A4 GLY 63 HA2 -0.30 0.17 0.91 -0.51 4.01 4.28 1f96A4 GLY 63 HA3 -0.14 0.04 0.29 -0.51 4.01 3.68 1f96A4 SER 64 H -0.30 0.25 0.14 -0.55 8.46 8.00 1f96A4 SER 64 HA -0.06 0.12 0.64 -0.75 4.49 4.43 1f96A4 SER 64 HB2 0.07 0.06 -0.06 -0.04 3.95 3.98 1f96A4 SER 64 HB3 0.11 0.08 -0.26 -0.04 3.93 3.81 1f96A4 TYR 65 H 0.07 0.22 0.15 -0.55 8.29 8.18 1f96A4 TYR 65 HA -0.04 0.18 0.89 -0.75 4.56 4.84 1f96A4 TYR 65 HB2 -0.02 -0.02 0.06 -0.04 3.06 3.04 1f96A4 TYR 65 HB3 -0.03 0.04 -0.03 -0.04 2.98 2.92 1f96A4 TYR 65 HD2 -0.04 0.01 -0.00 -0.04 7.15 7.07 1f96A4 TYR 65 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 1f96A4 VAL 66 H 0.12 0.27 0.16 -0.55 8.24 8.25 1f96A4 VAL 66 HA 0.08 0.10 0.59 -0.75 4.13 4.14 1f96A4 VAL 66 HB 0.26 0.00 -0.17 -0.04 2.12 2.17 1f96A4 VAL 66 HG13 0.17 0.08 0.03 -0.04 0.97 1.20 1f96A4 VAL 66 HG23 0.22 0.01 -0.40 -0.04 0.95 0.73 1f96A4 THR 67 H 0.06 0.18 0.15 -0.55 8.28 8.12 1f96A4 THR 67 HA -0.16 0.20 0.93 -0.75 4.39 4.61 1f96A4 THR 67 HB -0.02 -0.00 0.04 -0.04 4.32 4.30 1f96A4 THR 67 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.08 1f96A4 HIS 68 H -0.37 0.22 0.14 -0.55 8.41 7.85 1f96A4 HIS 68 HA 0.10 0.01 0.52 -0.75 4.63 4.50 1f96A4 HIS 68 HB2 0.24 0.37 0.05 -0.04 3.26 3.87 1f96A4 HIS 68 HB3 0.51 0.11 -0.22 -0.04 3.20 3.57 1f96A4 HIS 68 HD2 -0.19 -0.00 -0.40 -0.04 6.97 6.33 1f96A4 HIS 68 HE1 -0.14 -0.06 -0.09 -0.04 7.75 7.42 1f96A4 GLU 69 H 0.07 0.09 0.28 -0.55 8.60 8.49 1f96A4 GLU 69 HA 0.01 -0.02 0.47 -0.75 4.29 4.00 1f96A4 GLU 69 HB2 -0.10 -0.15 0.22 -0.04 2.09 2.02 1f96A4 GLU 69 HB3 -0.25 0.08 0.15 -0.04 1.99 1.94 1f96A4 GLU 69 HG2 -0.04 0.34 -0.16 -0.04 2.34 2.44 1f96A4 GLU 69 HG3 -0.03 -0.07 0.10 -0.04 2.34 2.29 1f96A4 THR 70 H 0.07 0.04 0.20 -0.55 8.28 8.05 1f96A4 THR 70 HA 0.19 0.05 0.41 -0.75 4.39 4.29 1f96A4 THR 70 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 1f96A4 THR 70 HG23 0.04 0.02 0.10 -0.04 1.22 1.34 1f96A4 LYS 71 H 0.17 0.12 0.20 -0.55 8.42 8.36 1f96A4 LYS 71 HA 0.04 0.06 0.35 -0.75 4.32 4.02 1f96A4 LYS 71 HB2 0.11 0.30 0.09 -0.04 1.87 2.33 1f96A4 LYS 71 HB3 -0.09 -0.11 0.26 -0.04 1.79 1.82 1f96A4 LYS 71 HG2 0.08 -0.06 -0.22 -0.04 1.46 1.22 1f96A4 LYS 71 HG3 0.05 0.01 -0.04 -0.04 1.46 1.43 1f96A4 LYS 71 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1f96A4 LYS 71 HD3 0.05 0.03 -0.01 -0.04 1.68 1.72 1f96A4 LYS 71 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1f96A4 LYS 71 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 1f96A4 HIS 72 H 0.21 0.09 -0.05 -0.55 8.41 8.12 1f96A4 HIS 72 HA -0.04 -0.03 0.57 -0.75 4.63 4.37 1f96A4 HIS 72 HB2 -0.00 0.29 0.03 -0.04 3.26 3.55 1f96A4 HIS 72 HB3 -0.26 -0.19 0.16 -0.04 3.20 2.87 1f96A4 HIS 72 HD2 -0.17 -0.06 -0.03 -0.04 6.97 6.66 1f96A4 HIS 72 HE1 0.03 -0.09 -0.01 -0.04 7.75 7.65 1f96A4 PHE 73 H 0.08 0.38 0.07 -0.55 8.34 8.32 1f96A4 PHE 73 HA -0.08 0.13 0.79 -0.75 4.62 4.70 1f96A4 PHE 73 HB2 -1.00 0.13 -0.12 -0.04 3.15 2.12 1f96A4 PHE 73 HB3 -0.11 -0.06 0.03 -0.04 3.06 2.88 1f96A4 PHE 73 HD2 -0.36 -0.01 -0.05 -0.04 7.28 6.82 1f96A4 PHE 73 HE2 -0.26 -0.04 -0.09 -0.04 7.38 6.96 1f96A4 PHE 73 HZ -0.11 -0.06 -0.07 -0.04 7.32 7.04 1f96A4 ILE 74 H -0.37 0.44 0.27 -0.55 8.25 8.05 1f96A4 ILE 74 HA -0.47 0.13 0.56 -0.75 4.18 3.65 1f96A4 ILE 74 HB -0.03 -0.01 -0.18 -0.04 1.89 1.62 1f96A4 ILE 74 HG12 0.18 0.03 -0.37 -0.04 1.49 1.29 1f96A4 ILE 74 HG13 0.07 -0.10 0.02 -0.04 1.21 1.16 1f96A4 ILE 74 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1f96A4 ILE 74 HD13 0.26 0.00 -0.08 -0.04 0.88 1.02 1f96A4 TYR 75 H -0.15 0.11 -0.03 -0.55 8.29 7.66 1f96A4 TYR 75 HA -0.36 0.27 0.96 -0.75 4.56 4.67 1f96A4 TYR 75 HB2 -0.31 0.08 -0.12 -0.04 3.06 2.67 1f96A4 TYR 75 HB3 -0.16 -0.22 0.09 -0.04 2.98 2.65 1f96A4 TYR 75 HD2 -0.08 -0.03 -0.24 -0.04 7.15 6.77 1f96A4 TYR 75 HE2 -0.56 -0.05 -0.15 -0.04 6.85 6.05 1f96A4 PHE 76 H -0.77 0.89 0.33 -0.55 8.34 8.24 1f96A4 PHE 76 HA 0.26 0.05 0.71 -0.75 4.62 4.88 1f96A4 PHE 76 HB2 0.07 0.21 -0.26 -0.04 3.15 3.13 1f96A4 PHE 76 HB3 0.04 -0.08 -0.18 -0.04 3.06 2.80 1f96A4 PHE 76 HD2 -0.03 -0.02 -0.47 -0.04 7.28 6.72 1f96A4 PHE 76 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 1f96A4 PHE 76 HZ -0.07 0.04 -0.56 -0.04 7.32 6.69 1f96A4 TYR 77 H 0.60 0.38 0.25 -0.55 8.29 8.98 1f96A4 TYR 77 HA 0.11 0.09 0.81 -0.75 4.56 4.82 1f96A4 TYR 77 HB2 0.12 -0.01 0.07 -0.04 3.06 3.20 1f96A4 TYR 77 HB3 0.10 -0.01 -0.06 -0.04 2.98 2.97 1f96A4 TYR 77 HD2 0.16 0.02 -0.06 -0.04 7.15 7.23 1f96A4 TYR 77 HE2 0.09 0.02 -0.08 -0.04 6.85 6.84 1f96A4 LEU 78 H 0.18 0.47 0.24 -0.55 8.37 8.72 1f96A4 LEU 78 HA 0.13 -0.01 0.61 -0.75 4.35 4.33 1f96A4 LEU 78 HB2 0.22 0.14 -0.22 -0.04 1.64 1.73 1f96A4 LEU 78 HB3 0.17 0.05 -0.05 -0.04 1.64 1.77 1f96A4 LEU 78 HG 0.07 0.00 -0.23 -0.04 1.64 1.45 1f96A4 LEU 78 HD13 0.03 0.00 0.06 -0.04 0.93 0.99 1f96A4 LEU 78 HD23 0.07 0.01 -0.14 -0.04 0.89 0.80 1f96A4 GLY 79 H 0.07 0.15 0.10 -0.55 8.43 8.20 1f96A4 GLY 79 HA2 0.05 0.06 0.43 -0.51 4.01 4.03 1f96A4 GLY 79 HA3 0.05 0.11 0.44 -0.51 4.01 4.10 1f96A4 GLN 80 H 0.07 0.67 0.40 -0.55 8.47 9.08 1f96A4 GLN 80 HA 0.09 0.01 0.26 -0.75 4.36 3.96 1f96A4 GLN 80 HB2 0.05 0.26 0.02 -0.04 2.15 2.44 1f96A4 GLN 80 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.98 1f96A4 GLN 80 HG2 0.05 -0.02 0.21 -0.04 2.40 2.61 1f96A4 GLN 80 HG3 0.05 -0.01 0.13 -0.04 2.39 2.52 1f96A4 GLN 80 HE21 0.03 -0.02 0.06 -0.04 6.97 7.01 1f96A4 GLN 80 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 1f96A4 VAL 81 H 0.11 0.24 0.20 -0.55 8.24 8.24 1f96A4 VAL 81 HA 0.09 0.17 0.77 -0.75 4.13 4.41 1f96A4 VAL 81 HB -0.02 0.07 0.15 -0.04 2.12 2.27 1f96A4 VAL 81 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1f96A4 VAL 81 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.86 1f96A4 ALA 82 H 0.05 0.34 0.21 -0.55 8.40 8.45 1f96A4 ALA 82 HA -0.54 -0.02 0.53 -0.75 4.34 3.55 1f96A4 ALA 82 HB3 -0.28 0.00 -0.03 -0.04 1.41 1.07 1f96A4 ILE 83 H -0.55 0.42 0.26 -0.55 8.25 7.83 1f96A4 ILE 83 HA -0.41 0.19 1.10 -0.75 4.18 4.31 1f96A4 ILE 83 HB -0.97 0.19 0.16 -0.04 1.89 1.23 1f96A4 ILE 83 HG12 -0.15 -0.04 -0.11 -0.04 1.49 1.15 1f96A4 ILE 83 HG13 -0.10 0.08 -0.02 -0.04 1.21 1.13 1f96A4 ILE 83 HG23 -0.50 -0.03 -0.09 -0.04 0.93 0.27 1f96A4 ILE 83 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 1f96A4 LEU 84 H -0.41 0.49 0.36 -0.55 8.37 8.27 1f96A4 LEU 84 HA -0.58 0.15 1.03 -0.75 4.35 4.19 1f96A4 LEU 84 HB2 -0.49 -0.04 -0.16 -0.04 1.64 0.91 1f96A4 LEU 84 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 1f96A4 LEU 84 HG 0.34 0.05 -0.28 -0.04 1.64 1.71 1f96A4 LEU 84 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 1f96A4 LEU 84 HD23 0.26 -0.01 -0.18 -0.04 0.89 0.91 1f96A4 LEU 85 H -0.07 0.71 0.33 -0.55 8.37 8.80 1f96A4 LEU 85 HA 0.15 0.36 0.79 -0.75 4.35 4.89 1f96A4 LEU 85 HB2 -0.15 0.05 -0.23 -0.04 1.64 1.27 1f96A4 LEU 85 HB3 -0.03 -0.06 -0.09 -0.04 1.64 1.41 1f96A4 LEU 85 HG 0.39 -0.03 -0.29 -0.04 1.64 1.67 1f96A4 LEU 85 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1f96A4 LEU 85 HD23 -0.64 -0.01 -0.16 -0.04 0.89 0.04 1f96A4 PHE 86 H 0.08 0.46 0.20 -0.55 8.34 8.53 1f96A4 PHE 86 HA -0.16 -0.04 0.37 -0.75 4.62 4.03 1f96A4 PHE 86 HB2 -0.10 0.43 0.31 -0.04 3.15 3.75 1f96A4 PHE 86 HB3 0.16 -0.12 0.13 -0.04 3.06 3.19 1f96A4 PHE 86 HD2 0.08 -0.03 -0.27 -0.04 7.28 7.02 1f96A4 PHE 86 HE2 0.18 -0.00 -0.27 -0.04 7.38 7.25 1f96A4 PHE 86 HZ 0.08 -0.03 -0.17 -0.04 7.32 7.16 1f96A4 LYS 87 H -0.63 0.10 0.12 -0.55 8.42 7.45 1f96A4 LYS 87 HA -0.84 0.26 1.15 -0.75 4.32 4.14 1f96A4 LYS 87 HB2 -0.97 0.04 -0.19 -0.04 1.87 0.72 1f96A4 LYS 87 HB3 -3.24 -0.11 -0.15 -0.04 1.79 -1.75 1f96A4 LYS 87 HG2 -1.15 -0.12 0.00 -0.04 1.46 0.16 1f96A4 LYS 87 HG3 -0.49 -0.02 -0.25 -0.04 1.46 0.67 1f96A4 LYS 87 HD2 -0.54 0.07 -0.19 -0.04 1.69 0.98 1f96A4 LYS 87 HD3 0.05 -0.06 -0.09 -0.04 1.68 1.54 1f96A4 LYS 87 HE2 0.10 0.17 -0.15 -0.04 2.99 3.07 1f96A4 LYS 87 HE3 -0.28 -0.17 -0.20 -0.04 2.99 2.30 1f96A4 SER 88 H -0.41 0.55 0.36 -0.55 8.46 8.41 1f96A4 SER 88 HA -0.13 -0.03 0.86 -0.75 4.49 4.43 1f96A4 SER 88 HB2 0.06 0.03 0.14 -0.04 3.95 4.14 1f96A4 SER 88 HB3 0.04 -0.07 0.08 -0.04 3.93 3.95 1f96A4 GLY 89 H -0.16 0.10 0.11 -0.55 8.43 7.94 1f96A4 GLY 89 HA2 -0.09 0.03 0.24 -0.51 4.01 3.68 1f96A4 GLY 89 HA3 -0.05 0.08 0.27 -0.51 4.01 3.80