============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 51.913 14.909 7.306 -99.200 -91.000 TRP6 4 1.020 53.428 15.295 5.534 -99.200 -91.000 HIS 8 0.900 65.797 15.011 17.242 -99.200 -91.000 TRP 13 1.040 75.787 13.446 22.191 -99.200 -91.000 TRP6 13 1.020 74.785 12.318 24.012 -99.200 -91.000 TRP 22 1.040 63.990 8.821 27.624 -99.200 -91.000 TRP6 22 1.020 62.773 8.275 29.580 -99.200 -91.000 PHE 48 1.000 48.465 15.314 19.436 -99.200 -91.000 PHE 64 1.000 53.182 22.402 12.533 -99.200 -91.000 TYR 69 0.840 49.826 13.578 24.680 -99.200 -91.000 HIS 76 0.900 66.905 6.376 30.056 -99.200 -91.000 PHE 77 1.000 69.432 4.676 22.560 -99.200 -91.000 TRP 85 1.040 76.013 2.398 14.934 -99.200 -91.000 TRP6 85 1.020 74.354 0.997 15.871 -99.200 -91.000 TYR 92 0.840 74.905 -3.341 25.898 -99.200 -91.000 PHE 99 1.000 65.528 -2.941 13.901 -99.200 -91.000 PHE 102 1.000 69.010 -1.513 23.374 -99.200 -91.000 HIS 103 0.900 65.311 -3.575 30.172 -99.200 -91.000 PHE 113 1.000 60.780 3.378 21.124 -99.200 -91.000 PHE 118 1.000 53.999 0.497 17.375 -99.200 -91.000 PHE 120 1.000 50.972 10.267 20.862 -99.200 -91.000 PHE 131 1.000 56.700 19.208 14.694 -99.200 -91.000 HIS 133 0.900 63.130 12.267 20.306 -99.200 -91.000 TRP 160 1.040 48.613 4.026 12.936 -99.200 -91.000 TRP6 160 1.020 50.681 2.889 12.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p6oB1 MET 1 HA 0.05 -0.13 0.22 -0.75 4.52 3.90 2p6oB1 MET 1 HB2 0.06 0.01 -0.01 -0.04 2.15 2.17 2p6oB1 MET 1 HB3 0.12 0.01 -0.04 -0.04 2.03 2.07 2p6oB1 MET 1 HG2 0.05 0.04 -0.38 -0.04 2.63 2.30 2p6oB1 MET 1 HG3 0.05 -0.07 -0.07 -0.04 2.56 2.43 2p6oB1 MET 1 HE3 -0.00 0.03 -0.29 -0.04 2.10 1.80 2p6oB1 GLU 2 H 0.06 0.05 0.12 -0.55 8.60 8.29 2p6oB1 GLU 2 HA 0.02 0.28 0.67 -0.75 4.29 4.50 2p6oB1 GLU 2 HB2 0.07 -0.02 0.12 -0.04 2.09 2.23 2p6oB1 GLU 2 HB3 0.13 -0.05 0.17 -0.04 1.99 2.20 2p6oB1 GLU 2 HG2 0.23 -0.01 -0.26 -0.04 2.34 2.27 2p6oB1 GLU 2 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24 2p6oB1 LEU 3 H -0.05 0.63 0.53 -0.55 8.37 8.92 2p6oB1 LEU 3 HA 0.07 0.24 1.10 -0.75 4.35 5.00 2p6oB1 LEU 3 HB2 -0.08 -0.08 0.13 -0.04 1.64 1.56 2p6oB1 LEU 3 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.46 2p6oB1 LEU 3 HG 0.03 0.20 -0.19 -0.04 1.64 1.64 2p6oB1 LEU 3 HD13 -0.39 -0.01 -0.06 -0.04 0.93 0.43 2p6oB1 LEU 3 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 2p6oB1 TRP 4 H 0.22 0.68 0.43 -0.55 7.97 8.75 2p6oB1 TRP 4 HA -0.08 0.18 1.06 -0.75 4.62 5.03 2p6oB1 TRP 4 HB2 -0.15 -0.00 0.28 -0.04 3.23 3.32 2p6oB1 TRP 4 HB3 -0.17 -0.01 -0.03 -0.04 3.23 2.98 2p6oB1 TRP 4 HD1 -0.02 0.07 -0.19 -0.04 7.22 7.04 2p6oB1 TRP 4 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 2p6oB1 TRP 4 HE3 -0.07 -0.03 -0.20 -0.04 7.59 7.25 2p6oB1 TRP 4 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.34 2p6oB1 TRP 4 HZ3 -0.02 -0.02 -0.18 -0.04 7.13 6.86 2p6oB1 TRP 4 HH2 0.00 0.01 -0.11 -0.04 7.19 7.05 2p6oB1 LEU 5 H -0.09 0.81 0.35 -0.55 8.37 8.90 2p6oB1 LEU 5 HA -0.10 0.14 0.85 -0.75 4.35 4.50 2p6oB1 LEU 5 HB2 -0.09 0.08 0.25 -0.04 1.64 1.84 2p6oB1 LEU 5 HB3 -0.08 -0.10 0.01 -0.04 1.64 1.44 2p6oB1 LEU 5 HG -0.13 0.00 -0.03 -0.04 1.64 1.44 2p6oB1 LEU 5 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2p6oB1 LEU 5 HD23 -0.17 0.03 -0.27 -0.04 0.89 0.44 2p6oB1 VAL 6 H -0.17 0.80 0.33 -0.55 8.24 8.64 2p6oB1 VAL 6 HA -0.05 0.21 1.00 -0.75 4.13 4.54 2p6oB1 VAL 6 HB -0.48 -0.08 0.07 -0.04 2.12 1.58 2p6oB1 VAL 6 HG13 0.01 0.02 -0.29 -0.04 0.97 0.67 2p6oB1 VAL 6 HG23 -0.42 0.02 -0.25 -0.04 0.95 0.26 2p6oB1 ARG 7 H -0.04 0.71 0.26 -0.55 8.46 8.85 2p6oB1 ARG 7 HA -0.11 0.03 0.58 -0.75 4.34 4.09 2p6oB1 ARG 7 HB2 -0.07 -0.02 -0.06 -0.04 1.90 1.71 2p6oB1 ARG 7 HB3 -0.07 0.07 0.12 -0.04 1.80 1.88 2p6oB1 ARG 7 HG2 -0.32 0.16 -0.07 -0.04 1.67 1.39 2p6oB1 ARG 7 HG3 -0.23 -0.24 -0.01 -0.04 1.67 1.15 2p6oB1 ARG 7 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.04 2p6oB1 ARG 7 HD3 -0.07 0.15 -0.49 -0.04 3.22 2.76 2p6oB1 HIS 8 H -0.20 0.39 0.31 -0.55 8.41 8.36 2p6oB1 HIS 8 HA 0.04 0.07 0.37 -0.75 4.63 4.36 2p6oB1 HIS 8 HB2 -0.04 0.10 -0.08 -0.04 3.26 3.21 2p6oB1 HIS 8 HB3 -0.12 0.02 0.04 -0.04 3.20 3.09 2p6oB1 HIS 8 HD2 -0.61 0.08 0.01 -0.04 6.97 6.41 2p6oB1 HIS 8 HE1 0.09 -0.12 -0.02 -0.04 7.75 7.66 2p6oB1 GLY 9 H 0.14 0.13 0.18 -0.55 8.43 8.32 2p6oB1 GLY 9 HA2 0.07 0.10 0.36 -0.51 4.01 4.03 2p6oB1 GLY 9 HA3 0.08 0.13 0.40 -0.51 4.01 4.11 2p6oB1 GLU 10 H 0.06 0.13 0.12 -0.55 8.60 8.37 2p6oB1 GLU 10 HA 0.13 0.11 0.46 -0.75 4.29 4.23 2p6oB1 GLU 10 HB2 0.07 0.04 0.11 -0.04 2.09 2.26 2p6oB1 GLU 10 HB3 0.05 0.13 0.11 -0.04 1.99 2.23 2p6oB1 GLU 10 HG2 0.04 0.11 -0.08 -0.04 2.34 2.37 2p6oB1 GLU 10 HG3 0.05 -0.25 0.00 -0.04 2.34 2.10 2p6oB1 THR 11 H 0.13 0.10 0.27 -0.55 8.28 8.23 2p6oB1 THR 11 HA 0.02 0.23 0.87 -0.75 4.39 4.75 2p6oB1 THR 11 HB -0.07 0.07 0.14 -0.04 4.32 4.42 2p6oB1 THR 11 HG23 -0.02 0.07 -0.21 -0.04 1.22 1.02 2p6oB1 MET 12 H -0.01 0.31 0.15 -0.55 8.47 8.37 2p6oB1 MET 12 HA 0.10 0.11 0.45 -0.75 4.52 4.43 2p6oB1 MET 12 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 2p6oB1 MET 12 HB3 0.16 0.08 0.03 -0.04 2.03 2.25 2p6oB1 MET 12 HG2 0.02 -0.01 0.05 -0.04 2.63 2.64 2p6oB1 MET 12 HG3 0.04 0.08 0.03 -0.04 2.56 2.67 2p6oB1 MET 12 HE3 0.08 0.02 0.02 -0.04 2.10 2.17 2p6oB1 TRP 13 H 0.20 0.10 -0.15 -0.55 7.97 7.57 2p6oB1 TRP 13 HA 0.03 0.16 0.49 -0.75 4.62 4.55 2p6oB1 TRP 13 HB2 0.06 -0.04 0.02 -0.04 3.23 3.22 2p6oB1 TRP 13 HB3 0.04 0.18 -0.07 -0.04 3.23 3.34 2p6oB1 TRP 13 HD1 0.03 -0.04 -0.27 -0.04 7.22 6.90 2p6oB1 TRP 13 HE1 0.02 0.05 -0.05 -0.04 10.20 10.19 2p6oB1 TRP 13 HE3 0.06 -0.01 -0.10 -0.04 7.59 7.50 2p6oB1 TRP 13 HZ2 0.03 0.06 -0.04 -0.04 7.44 7.45 2p6oB1 TRP 13 HZ3 0.09 -0.17 0.10 -0.04 7.13 7.10 2p6oB1 TRP 13 HH2 0.05 0.04 -0.15 -0.04 7.19 7.10 2p6oB1 ASN 14 H 0.21 0.08 -0.30 -0.55 8.53 7.97 2p6oB1 ASN 14 HA 0.12 0.13 0.54 -0.75 4.76 4.80 2p6oB1 ASN 14 HB2 0.12 0.04 0.25 -0.04 2.88 3.25 2p6oB1 ASN 14 HB3 0.08 0.10 0.07 -0.04 2.79 3.00 2p6oB1 ASN 14 HD21 0.15 -0.00 0.05 -0.04 7.03 7.19 2p6oB1 ASN 14 HD22 0.08 0.06 0.09 -0.04 7.74 7.93 2p6oB1 ARG 15 H 0.12 0.23 -0.13 -0.55 8.46 8.12 2p6oB1 ARG 15 HA 0.06 0.14 0.48 -0.75 4.34 4.26 2p6oB1 ARG 15 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 2p6oB1 ARG 15 HB3 0.07 -0.05 0.12 -0.04 1.80 1.90 2p6oB1 ARG 15 HG2 0.09 0.06 0.03 -0.04 1.67 1.80 2p6oB1 ARG 15 HG3 0.06 0.05 -0.32 -0.04 1.67 1.43 2p6oB1 ARG 15 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 2p6oB1 ARG 15 HD3 0.04 0.03 -0.01 -0.04 3.22 3.25 2p6oB1 GLU 16 H 0.13 0.12 -0.34 -0.55 8.60 7.97 2p6oB1 GLU 16 HA 0.05 0.15 0.69 -0.75 4.29 4.43 2p6oB1 GLU 16 HB2 0.14 -0.03 0.12 -0.04 2.09 2.28 2p6oB1 GLU 16 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2p6oB1 GLU 16 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 2p6oB1 GLU 16 HG3 0.10 -0.01 -0.04 -0.04 2.34 2.35 2p6oB1 GLY 17 H 0.06 0.26 -0.37 -0.55 8.43 7.83 2p6oB1 GLY 17 HA2 0.02 0.06 0.32 -0.51 4.01 3.89 2p6oB1 GLY 17 HA3 0.04 0.03 0.47 -0.51 4.01 4.03 2p6oB1 ARG 18 H -0.00 0.52 0.11 -0.55 8.46 8.54 2p6oB1 ARG 18 HA -0.18 0.26 0.85 -0.75 4.34 4.51 2p6oB1 ARG 18 HB2 -0.62 -0.17 -0.03 -0.04 1.90 1.03 2p6oB1 ARG 18 HB3 -0.94 -0.01 -0.25 -0.04 1.80 0.56 2p6oB1 ARG 18 HG2 -0.36 0.05 -0.32 -0.04 1.67 1.00 2p6oB1 ARG 18 HG3 -0.25 -0.02 -0.44 -0.04 1.67 0.92 2p6oB1 ARG 18 HD2 -0.90 -0.15 -0.08 -0.04 3.22 2.05 2p6oB1 ARG 18 HD3 -1.06 0.14 -0.01 -0.04 3.22 2.25 2p6oB1 LEU 19 H -0.25 0.69 0.14 -0.55 8.37 8.39 2p6oB1 LEU 19 HA -0.28 0.03 0.41 -0.75 4.35 3.76 2p6oB1 LEU 19 HB2 -0.45 0.11 0.19 -0.04 1.64 1.45 2p6oB1 LEU 19 HB3 -1.52 -0.09 -0.06 -0.04 1.64 -0.06 2p6oB1 LEU 19 HG -0.16 0.14 0.00 -0.04 1.64 1.58 2p6oB1 LEU 19 HD13 -0.37 0.01 -0.04 -0.04 0.93 0.49 2p6oB1 LEU 19 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.48 2p6oB1 LEU 20 H 0.15 0.22 0.17 -0.55 8.37 8.37 2p6oB1 LEU 20 HA 0.64 0.03 0.91 -0.75 4.35 5.18 2p6oB1 LEU 20 HB2 0.57 0.05 -0.09 -0.04 1.64 2.12 2p6oB1 LEU 20 HB3 0.33 0.01 0.19 -0.04 1.64 2.13 2p6oB1 LEU 20 HG 0.28 0.06 -0.12 -0.04 1.64 1.82 2p6oB1 LEU 20 HD13 0.06 -0.03 0.01 -0.04 0.93 0.93 2p6oB1 LEU 20 HD23 0.24 -0.03 -0.01 -0.04 0.89 1.05 2p6oB1 GLY 21 H 0.52 0.00 0.08 -0.55 8.43 8.49 2p6oB1 GLY 21 HA2 0.27 0.22 0.96 -0.51 4.01 4.95 2p6oB1 GLY 21 HA3 0.33 0.03 0.43 -0.51 4.01 4.28 2p6oB1 TRP 22 H 0.45 0.02 0.18 -0.55 7.97 8.06 2p6oB1 TRP 22 HA -0.05 0.23 0.69 -0.75 4.62 4.74 2p6oB1 TRP 22 HB2 -0.15 -0.07 0.11 -0.04 3.23 3.08 2p6oB1 TRP 22 HB3 -0.17 0.06 0.12 -0.04 3.23 3.20 2p6oB1 TRP 22 HD1 -0.08 -0.07 -0.68 -0.04 7.22 6.35 2p6oB1 TRP 22 HE1 -0.03 0.40 -0.13 -0.04 10.20 10.40 2p6oB1 TRP 22 HE3 -0.42 0.00 0.01 -0.04 7.59 7.14 2p6oB1 TRP 22 HZ2 0.01 0.06 -0.03 -0.04 7.44 7.44 2p6oB1 TRP 22 HZ3 -0.12 0.03 -0.00 -0.04 7.13 7.00 2p6oB1 TRP 22 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 2p6oB1 THR 23 H 0.30 -0.12 -0.17 -0.55 8.28 7.74 2p6oB1 THR 23 HA 0.08 0.12 0.49 -0.75 4.39 4.32 2p6oB1 THR 23 HB -0.02 -0.07 0.11 -0.04 4.32 4.29 2p6oB1 THR 23 HG23 -0.37 0.02 -0.12 -0.04 1.22 0.71 2p6oB1 ASP 24 H -0.04 0.19 0.15 -0.55 8.40 8.15 2p6oB1 ASP 24 HA -0.08 0.09 0.47 -0.75 4.63 4.36 2p6oB1 ASP 24 HB2 -0.06 0.10 0.16 -0.04 2.71 2.87 2p6oB1 ASP 24 HB3 -0.07 0.03 0.23 -0.04 2.70 2.86 2p6oB1 LEU 25 H -0.21 0.36 0.01 -0.55 8.37 7.98 2p6oB1 LEU 25 HA -0.22 0.14 0.46 -0.75 4.35 3.98 2p6oB1 LEU 25 HB2 -0.25 -0.05 0.05 -0.04 1.64 1.36 2p6oB1 LEU 25 HB3 -0.28 0.07 0.09 -0.04 1.64 1.48 2p6oB1 LEU 25 HG -0.75 0.04 -0.04 -0.04 1.64 0.85 2p6oB1 LEU 25 HD13 -1.10 -0.02 0.02 -0.04 0.93 -0.21 2p6oB1 LEU 25 HD23 -0.76 0.01 -0.09 -0.04 0.89 0.01 2p6oB1 PRO 26 HA -0.09 0.06 0.54 -0.51 4.44 4.44 2p6oB1 PRO 26 HB2 -0.05 0.13 0.08 -0.04 2.28 2.39 2p6oB1 PRO 26 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 2p6oB1 PRO 26 HG2 -0.07 0.01 -0.03 -0.04 2.03 1.90 2p6oB1 PRO 26 HG3 -0.06 0.06 0.06 -0.04 2.03 2.04 2p6oB1 PRO 26 HD2 -0.15 -0.01 0.23 -0.04 3.68 3.70 2p6oB1 PRO 26 HD3 -0.12 0.22 0.20 -0.04 3.65 3.92 2p6oB1 LEU 27 H -0.05 0.11 0.10 -0.55 8.37 7.98 2p6oB1 LEU 27 HA -0.01 0.14 0.52 -0.75 4.35 4.24 2p6oB1 LEU 27 HB2 -0.02 0.00 0.00 -0.04 1.64 1.59 2p6oB1 LEU 27 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 2p6oB1 LEU 27 HG -0.04 -0.08 0.02 -0.04 1.64 1.49 2p6oB1 LEU 27 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.73 2p6oB1 LEU 27 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.70 2p6oB1 THR 28 H 0.02 0.47 0.29 -0.55 8.28 8.52 2p6oB1 THR 28 HA 0.00 0.19 0.58 -0.75 4.39 4.41 2p6oB1 THR 28 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2p6oB1 THR 28 HG23 0.03 0.03 -0.14 -0.04 1.22 1.09 2p6oB1 ALA 29 H 0.01 0.20 0.15 -0.55 8.40 8.21 2p6oB1 ALA 29 HA 0.00 0.16 0.42 -0.75 4.34 4.17 2p6oB1 ALA 29 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 2p6oB1 GLU 30 H 0.02 0.06 -0.12 -0.55 8.60 8.02 2p6oB1 GLU 30 HA 0.02 0.17 0.46 -0.75 4.29 4.18 2p6oB1 GLU 30 HB2 0.02 0.05 0.08 -0.04 2.09 2.19 2p6oB1 GLU 30 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 2p6oB1 GLU 30 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 2p6oB1 GLU 30 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2p6oB1 GLY 31 H 0.03 0.00 -0.33 -0.55 8.43 7.59 2p6oB1 GLY 31 HA2 0.04 -0.08 0.48 -0.51 4.01 3.95 2p6oB1 GLY 31 HA3 0.04 0.20 0.31 -0.51 4.01 4.05 2p6oB1 GLU 32 H 0.01 0.40 -0.33 -0.55 8.60 8.14 2p6oB1 GLU 32 HA 0.01 0.05 0.44 -0.75 4.29 4.04 2p6oB1 GLU 32 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 2p6oB1 GLU 32 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2p6oB1 GLU 32 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2p6oB1 GLU 32 HG3 -0.00 0.18 -0.08 -0.04 2.34 2.39 2p6oB1 ALA 33 H 0.01 0.34 -0.18 -0.55 8.40 8.03 2p6oB1 ALA 33 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2p6oB1 ALA 33 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2p6oB1 GLN 34 H 0.03 0.48 -0.14 -0.55 8.47 8.30 2p6oB1 GLN 34 HA 0.03 0.07 0.44 -0.75 4.36 4.15 2p6oB1 GLN 34 HB2 0.04 -0.01 0.19 -0.04 2.15 2.33 2p6oB1 GLN 34 HB3 0.04 0.09 0.10 -0.04 2.02 2.20 2p6oB1 GLN 34 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 2p6oB1 GLN 34 HG3 0.03 0.32 0.09 -0.04 2.39 2.79 2p6oB1 GLN 34 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 2p6oB1 GLN 34 HE22 0.03 0.05 -0.03 -0.04 7.69 7.69 2p6oB1 ALA 35 H 0.03 0.36 -0.19 -0.55 8.40 8.06 2p6oB1 ALA 35 HA 0.07 0.04 0.43 -0.75 4.34 4.13 2p6oB1 ALA 35 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 2p6oB1 ARG 36 H 0.02 0.45 -0.12 -0.55 8.46 8.26 2p6oB1 ARG 36 HA 0.02 0.32 0.39 -0.75 4.34 4.32 2p6oB1 ARG 36 HB2 0.01 0.05 0.15 -0.04 1.90 2.08 2p6oB1 ARG 36 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2p6oB1 ARG 36 HG2 0.00 0.07 0.10 -0.04 1.67 1.80 2p6oB1 ARG 36 HG3 0.00 0.18 0.10 -0.04 1.67 1.92 2p6oB1 ARG 36 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 2p6oB1 ARG 36 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2p6oB1 ARG 37 H 0.03 0.41 -0.26 -0.55 8.46 8.09 2p6oB1 ARG 37 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 2p6oB1 ARG 37 HB2 0.03 0.21 0.16 -0.04 1.90 2.26 2p6oB1 ARG 37 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 2p6oB1 ARG 37 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2p6oB1 ARG 37 HG3 0.02 0.22 0.08 -0.04 1.67 1.96 2p6oB1 ARG 37 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2p6oB1 ARG 37 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.12 2p6oB1 LEU 38 H 0.06 0.39 -0.32 -0.55 8.37 7.95 2p6oB1 LEU 38 HA 0.05 -0.01 0.45 -0.75 4.35 4.08 2p6oB1 LEU 38 HB2 0.13 0.27 0.15 -0.04 1.64 2.15 2p6oB1 LEU 38 HB3 0.13 -0.09 0.03 -0.04 1.64 1.67 2p6oB1 LEU 38 HG 0.07 0.17 0.09 -0.04 1.64 1.93 2p6oB1 LEU 38 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.90 2p6oB1 LEU 38 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2p6oB1 LYS 39 H 0.06 0.41 -0.35 -0.55 8.42 7.99 2p6oB1 LYS 39 HA 0.10 0.27 0.49 -0.75 4.32 4.42 2p6oB1 LYS 39 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 2p6oB1 LYS 39 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2p6oB1 LYS 39 HG2 -0.03 -0.09 -0.11 -0.04 1.46 1.19 2p6oB1 LYS 39 HG3 -0.05 0.16 -0.00 -0.04 1.46 1.53 2p6oB1 LYS 39 HD2 -0.03 0.05 -0.12 -0.04 1.69 1.55 2p6oB1 LYS 39 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.54 2p6oB1 LYS 39 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2p6oB1 LYS 39 HE3 -0.09 0.05 -0.01 -0.04 2.99 2.90 2p6oB1 GLY 40 H 0.02 0.32 -0.33 -0.55 8.43 7.90 2p6oB1 GLY 40 HA2 -0.01 0.11 0.60 -0.51 4.01 4.20 2p6oB1 GLY 40 HA3 -0.00 -0.07 0.32 -0.51 4.01 3.75 2p6oB1 ALA 41 H 0.00 0.42 -0.45 -0.55 8.40 7.83 2p6oB1 ALA 41 HA -0.03 0.14 0.93 -0.75 4.34 4.62 2p6oB1 ALA 41 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.30 2p6oB1 LEU 42 H -0.04 0.52 0.17 -0.55 8.37 8.48 2p6oB1 LEU 42 HA -0.68 0.00 0.42 -0.75 4.35 3.33 2p6oB1 LEU 42 HB2 0.22 0.10 0.04 -0.04 1.64 1.96 2p6oB1 LEU 42 HB3 -0.23 0.01 -0.00 -0.04 1.64 1.38 2p6oB1 LEU 42 HG -0.03 0.07 0.09 -0.04 1.64 1.72 2p6oB1 LEU 42 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2p6oB1 LEU 42 HD23 -0.25 -0.03 -0.11 -0.04 0.89 0.47 2p6oB1 PRO 43 HA -0.13 0.08 0.47 -0.51 4.44 4.36 2p6oB1 PRO 43 HB2 -0.09 -0.00 -0.07 -0.04 2.28 2.07 2p6oB1 PRO 43 HB3 -0.17 0.04 0.05 -0.04 2.02 1.90 2p6oB1 PRO 43 HG2 -0.53 -0.03 -0.01 -0.04 2.03 1.42 2p6oB1 PRO 43 HG3 -0.70 0.01 -0.01 -0.04 2.03 1.28 2p6oB1 PRO 43 HD2 -1.57 0.01 0.18 -0.04 3.68 2.25 2p6oB1 PRO 43 HD3 -1.42 0.19 0.16 -0.04 3.65 2.53 2p6oB1 SER 44 H -0.04 0.10 0.06 -0.55 8.46 8.03 2p6oB1 SER 44 HA 0.05 0.21 0.56 -0.75 4.49 4.56 2p6oB1 SER 44 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.97 2p6oB1 SER 44 HB3 -0.13 0.07 0.08 -0.04 3.93 3.92 2p6oB1 LEU 45 H 0.15 0.41 -0.22 -0.55 8.37 8.16 2p6oB1 LEU 45 HA 0.08 0.13 0.62 -0.75 4.35 4.42 2p6oB1 LEU 45 HB2 0.11 -0.03 -0.22 -0.04 1.64 1.46 2p6oB1 LEU 45 HB3 0.11 0.12 -0.13 -0.04 1.64 1.70 2p6oB1 LEU 45 HG -0.00 0.01 -0.30 -0.04 1.64 1.31 2p6oB1 LEU 45 HD13 0.22 -0.01 -0.22 -0.04 0.93 0.88 2p6oB1 LEU 45 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 2p6oB1 PRO 46 HA 0.03 -0.00 0.45 -0.51 4.44 4.41 2p6oB1 PRO 46 HB2 0.20 0.06 0.10 -0.04 2.28 2.60 2p6oB1 PRO 46 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 2p6oB1 PRO 46 HG2 0.10 0.04 0.09 -0.04 2.03 2.21 2p6oB1 PRO 46 HG3 0.05 -0.01 0.09 -0.04 2.03 2.13 2p6oB1 PRO 46 HD2 0.11 0.43 0.21 -0.04 3.68 4.38 2p6oB1 PRO 46 HD3 0.08 0.07 0.19 -0.04 3.65 3.94 2p6oB1 ALA 47 H -0.04 0.11 0.24 -0.55 8.40 8.17 2p6oB1 ALA 47 HA 0.11 0.30 1.21 -0.75 4.34 5.21 2p6oB1 ALA 47 HB3 0.25 0.01 -0.02 -0.04 1.41 1.61 2p6oB1 PHE 48 H 0.28 0.74 0.49 -0.55 8.34 9.29 2p6oB1 PHE 48 HA 0.17 0.16 0.97 -0.75 4.62 5.16 2p6oB1 PHE 48 HB2 0.14 -0.03 0.02 -0.04 3.15 3.25 2p6oB1 PHE 48 HB3 0.16 -0.03 0.05 -0.04 3.06 3.20 2p6oB1 PHE 48 HD2 0.13 0.02 -0.16 -0.04 7.28 7.23 2p6oB1 PHE 48 HE2 0.04 0.03 -0.12 -0.04 7.38 7.30 2p6oB1 PHE 48 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 2p6oB1 SER 49 H 0.25 0.59 0.31 -0.55 8.46 9.06 2p6oB1 SER 49 HA 0.15 0.22 0.87 -0.75 4.49 4.98 2p6oB1 SER 49 HB2 0.15 0.03 -0.22 -0.04 3.95 3.87 2p6oB1 SER 49 HB3 0.06 -0.03 -0.18 -0.04 3.93 3.74 2p6oB1 SER 50 H 0.06 0.54 0.28 -0.55 8.46 8.79 2p6oB1 SER 50 HA -0.00 0.15 0.48 -0.75 4.49 4.36 2p6oB1 SER 50 HB2 0.19 0.25 -0.14 -0.04 3.95 4.20 2p6oB1 SER 50 HB3 0.09 0.03 0.12 -0.04 3.93 4.13 2p6oB1 ASP 51 H -0.07 0.11 0.01 -0.55 8.40 7.91 2p6oB1 ASP 51 HA -0.04 0.22 0.45 -0.75 4.63 4.50 2p6oB1 ASP 51 HB2 -0.09 0.04 0.06 -0.04 2.71 2.68 2p6oB1 ASP 51 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.51 2p6oB1 LEU 52 H -0.02 -0.01 -0.36 -0.55 8.37 7.43 2p6oB1 LEU 52 HA -0.09 0.12 0.46 -0.75 4.35 4.09 2p6oB1 LEU 52 HB2 0.12 -0.04 0.02 -0.04 1.64 1.69 2p6oB1 LEU 52 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.57 2p6oB1 LEU 52 HG -0.19 -0.07 0.01 -0.04 1.64 1.35 2p6oB1 LEU 52 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 2p6oB1 LEU 52 HD23 -0.18 0.02 -0.03 -0.04 0.89 0.66 2p6oB1 LEU 53 H -0.07 0.18 0.13 -0.55 8.37 8.06 2p6oB1 LEU 53 HA -0.07 0.11 0.31 -0.75 4.35 3.95 2p6oB1 LEU 53 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 2p6oB1 LEU 53 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.55 2p6oB1 LEU 53 HG -0.07 -0.06 -0.27 -0.04 1.64 1.19 2p6oB1 LEU 53 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 2p6oB1 LEU 53 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 2p6oB1 ARG 54 H -0.12 0.17 -0.18 -0.55 8.46 7.78 2p6oB1 ARG 54 HA -0.11 0.01 0.35 -0.75 4.34 3.83 2p6oB1 ARG 54 HB2 -0.38 0.04 -0.07 -0.04 1.90 1.45 2p6oB1 ARG 54 HB3 -0.22 0.20 -0.02 -0.04 1.80 1.71 2p6oB1 ARG 54 HG2 -0.18 -0.11 -0.05 -0.04 1.67 1.29 2p6oB1 ARG 54 HG3 -0.73 0.02 -0.13 -0.04 1.67 0.79 2p6oB1 ARG 54 HD2 -0.76 0.01 -0.07 -0.04 3.22 2.36 2p6oB1 ARG 54 HD3 -0.22 0.06 -0.02 -0.04 3.22 3.00 2p6oB1 ALA 55 H -0.10 0.20 -0.34 -0.55 8.40 7.62 2p6oB1 ALA 55 HA 0.01 0.05 0.51 -0.75 4.34 4.16 2p6oB1 ALA 55 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.33 2p6oB1 ARG 56 H -0.06 0.47 -0.10 -0.55 8.46 8.22 2p6oB1 ARG 56 HA -0.10 0.08 0.34 -0.75 4.34 3.91 2p6oB1 ARG 56 HB2 -0.07 -0.01 0.03 -0.04 1.90 1.81 2p6oB1 ARG 56 HB3 -0.07 -0.00 -0.07 -0.04 1.80 1.62 2p6oB1 ARG 56 HG2 -0.04 0.03 -0.08 -0.04 1.67 1.54 2p6oB1 ARG 56 HG3 -0.05 0.09 -0.34 -0.04 1.67 1.34 2p6oB1 ARG 56 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.04 2p6oB1 ARG 56 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.04 2p6oB1 ARG 57 H -0.08 0.67 -0.11 -0.55 8.46 8.40 2p6oB1 ARG 57 HA -0.08 0.05 0.41 -0.75 4.34 3.97 2p6oB1 ARG 57 HB2 -0.06 0.01 0.08 -0.04 1.90 1.90 2p6oB1 ARG 57 HB3 -0.06 0.02 0.06 -0.04 1.80 1.78 2p6oB1 ARG 57 HG2 -0.04 -0.08 -0.02 -0.04 1.67 1.49 2p6oB1 ARG 57 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.48 2p6oB1 ARG 57 HD2 -0.05 0.01 0.08 -0.04 3.22 3.22 2p6oB1 ARG 57 HD3 -0.05 0.00 0.02 -0.04 3.22 3.15 2p6oB1 THR 58 H -0.08 0.32 -0.35 -0.55 8.28 7.62 2p6oB1 THR 58 HA -0.03 -0.00 0.47 -0.75 4.39 4.07 2p6oB1 THR 58 HB 0.03 0.15 0.21 -0.04 4.32 4.67 2p6oB1 THR 58 HG23 0.16 0.02 -0.10 -0.04 1.22 1.26 2p6oB1 ALA 59 H -0.39 0.51 -0.16 -0.55 8.40 7.81 2p6oB1 ALA 59 HA -1.81 0.04 0.33 -0.75 4.34 2.15 2p6oB1 ALA 59 HB3 -0.71 0.02 0.02 -0.04 1.41 0.70 2p6oB1 GLU 60 H -0.19 0.49 -0.10 -0.55 8.60 8.25 2p6oB1 GLU 60 HA -0.07 0.27 0.49 -0.75 4.29 4.22 2p6oB1 GLU 60 HB2 -0.08 0.01 0.12 -0.04 2.09 2.10 2p6oB1 GLU 60 HB3 -0.08 -0.01 0.17 -0.04 1.99 2.03 2p6oB1 GLU 60 HG2 -0.05 0.01 -0.26 -0.04 2.34 2.00 2p6oB1 GLU 60 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 2p6oB1 LEU 61 H -0.08 0.56 -0.11 -0.55 8.37 8.20 2p6oB1 LEU 61 HA -0.03 0.03 0.45 -0.75 4.35 4.05 2p6oB1 LEU 61 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 2p6oB1 LEU 61 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2p6oB1 LEU 61 HG -0.04 0.07 0.09 -0.04 1.64 1.72 2p6oB1 LEU 61 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.89 2p6oB1 LEU 61 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2p6oB1 ALA 62 H -0.03 0.33 -0.49 -0.55 8.40 7.66 2p6oB1 ALA 62 HA 0.10 0.10 0.59 -0.75 4.34 4.38 2p6oB1 ALA 62 HB3 0.25 -0.01 0.03 -0.04 1.41 1.63 2p6oB1 GLY 63 H 0.01 0.31 -0.54 -0.55 8.43 7.66 2p6oB1 GLY 63 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.67 2p6oB1 GLY 63 HA3 -0.15 0.08 0.56 -0.51 4.01 3.99 2p6oB1 PHE 64 H 0.12 0.56 0.11 -0.55 8.34 8.57 2p6oB1 PHE 64 HA -0.04 0.20 0.89 -0.75 4.62 4.92 2p6oB1 PHE 64 HB2 -0.20 0.00 -0.08 -0.04 3.15 2.83 2p6oB1 PHE 64 HB3 0.02 -0.12 -0.10 -0.04 3.06 2.83 2p6oB1 PHE 64 HD2 0.07 -0.05 -0.27 -0.04 7.28 6.99 2p6oB1 PHE 64 HE2 0.04 0.06 -0.06 -0.04 7.38 7.38 2p6oB1 PHE 64 HZ -0.07 0.11 -0.29 -0.04 7.32 7.03 2p6oB1 SER 65 H 0.10 0.20 -0.05 -0.55 8.46 8.16 2p6oB1 SER 65 HA -0.01 0.13 0.67 -0.75 4.49 4.52 2p6oB1 SER 65 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 2p6oB1 SER 65 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 2p6oB1 PRO 66 HA -0.03 0.25 0.44 -0.51 4.44 4.60 2p6oB1 PRO 66 HB2 0.09 0.00 -0.42 -0.04 2.28 1.90 2p6oB1 PRO 66 HB3 0.11 0.02 -0.32 -0.04 2.02 1.80 2p6oB1 PRO 66 HG2 -0.02 -0.01 -0.16 -0.04 2.03 1.80 2p6oB1 PRO 66 HG3 -0.09 0.01 -0.15 -0.04 2.03 1.76 2p6oB1 PRO 66 HD2 -0.04 0.11 -0.01 -0.04 3.68 3.69 2p6oB1 PRO 66 HD3 -0.03 0.13 -0.47 -0.04 3.65 3.24 2p6oB1 ARG 67 H -0.16 0.57 0.37 -0.55 8.46 8.68 2p6oB1 ARG 67 HA 0.01 0.06 0.64 -0.75 4.34 4.29 2p6oB1 ARG 67 HB2 -0.10 0.01 0.22 -0.04 1.90 2.00 2p6oB1 ARG 67 HB3 0.30 -0.01 0.05 -0.04 1.80 2.10 2p6oB1 ARG 67 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.67 2p6oB1 ARG 67 HG3 -0.16 0.06 0.09 -0.04 1.67 1.62 2p6oB1 ARG 67 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.13 2p6oB1 ARG 67 HD3 -0.55 0.04 0.04 -0.04 3.22 2.71 2p6oB1 LEU 68 H -0.01 0.14 0.15 -0.55 8.37 8.10 2p6oB1 LEU 68 HA 0.10 0.27 0.76 -0.75 4.35 4.73 2p6oB1 LEU 68 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.60 2p6oB1 LEU 68 HB3 -0.05 -0.08 -0.08 -0.04 1.64 1.39 2p6oB1 LEU 68 HG -0.02 0.08 -0.02 -0.04 1.64 1.63 2p6oB1 LEU 68 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2p6oB1 LEU 68 HD23 -0.00 0.01 -0.30 -0.04 0.89 0.56 2p6oB1 TYR 69 H 0.12 0.70 0.25 -0.55 8.29 8.81 2p6oB1 TYR 69 HA -0.01 0.23 0.89 -0.75 4.56 4.92 2p6oB1 TYR 69 HB2 -0.21 0.05 0.04 -0.04 3.06 2.90 2p6oB1 TYR 69 HB3 -0.22 -0.15 -0.01 -0.04 2.98 2.56 2p6oB1 TYR 69 HD2 0.26 -0.02 -0.26 -0.04 7.15 7.08 2p6oB1 TYR 69 HE2 0.30 -0.00 -0.08 -0.04 6.85 7.02 2p6oB1 PRO 70 HA -0.14 -0.07 0.53 -0.51 4.44 4.24 2p6oB1 PRO 70 HB2 -0.08 0.08 0.02 -0.04 2.28 2.25 2p6oB1 PRO 70 HB3 -0.23 0.01 0.11 -0.04 2.02 1.87 2p6oB1 PRO 70 HG2 -0.11 0.10 0.06 -0.04 2.03 2.04 2p6oB1 PRO 70 HG3 -0.14 0.01 0.03 -0.04 2.03 1.89 2p6oB1 PRO 70 HD2 -0.06 0.15 0.20 -0.04 3.68 3.93 2p6oB1 PRO 70 HD3 -0.13 0.26 0.08 -0.04 3.65 3.82 2p6oB1 GLU 71 H 0.01 0.13 -0.39 -0.55 8.60 7.81 2p6oB1 GLU 71 HA 0.00 0.06 0.37 -0.75 4.29 3.97 2p6oB1 GLU 71 HB2 -0.09 -0.00 -0.03 -0.04 2.09 1.92 2p6oB1 GLU 71 HB3 -0.03 0.19 -0.06 -0.04 1.99 2.05 2p6oB1 GLU 71 HG2 0.12 0.11 0.04 -0.04 2.34 2.57 2p6oB1 GLU 71 HG3 0.07 -0.06 0.00 -0.04 2.34 2.32 2p6oB1 LEU 72 H -0.19 0.35 -0.45 -0.55 8.37 7.54 2p6oB1 LEU 72 HA -0.20 0.18 0.59 -0.75 4.35 4.16 2p6oB1 LEU 72 HB2 -0.16 0.12 -0.04 -0.04 1.64 1.52 2p6oB1 LEU 72 HB3 -0.09 -0.08 0.08 -0.04 1.64 1.52 2p6oB1 LEU 72 HG -1.23 -0.03 -0.17 -0.04 1.64 0.16 2p6oB1 LEU 72 HD13 -0.22 0.03 -0.25 -0.04 0.93 0.45 2p6oB1 LEU 72 HD23 -0.32 0.02 -0.12 -0.04 0.89 0.43 2p6oB1 ARG 73 H -0.03 0.45 -0.37 -0.55 8.46 7.96 2p6oB1 ARG 73 HA -0.00 -0.09 0.51 -0.75 4.34 3.99 2p6oB1 ARG 73 HB2 -0.03 0.15 0.08 -0.04 1.90 2.06 2p6oB1 ARG 73 HB3 -0.17 0.06 0.02 -0.04 1.80 1.67 2p6oB1 ARG 73 HG2 -0.25 -0.17 0.09 -0.04 1.67 1.29 2p6oB1 ARG 73 HG3 -0.25 -0.00 0.20 -0.04 1.67 1.58 2p6oB1 ARG 73 HD2 -1.16 0.07 0.05 -0.04 3.22 2.13 2p6oB1 ARG 73 HD3 -1.45 -0.01 0.01 -0.04 3.22 1.73 2p6oB1 GLU 74 H -0.69 0.05 0.15 -0.55 8.60 7.56 2p6oB1 GLU 74 HA 0.13 -0.02 0.43 -0.75 4.29 4.08 2p6oB1 GLU 74 HB2 -0.20 -0.09 0.21 -0.04 2.09 1.97 2p6oB1 GLU 74 HB3 -0.11 0.09 0.15 -0.04 1.99 2.08 2p6oB1 GLU 74 HG2 0.20 0.33 0.27 -0.04 2.34 3.10 2p6oB1 GLU 74 HG3 -0.15 0.15 0.10 -0.04 2.34 2.40 2p6oB1 ILE 75 H -0.47 0.03 0.10 -0.55 8.25 7.35 2p6oB1 ILE 75 HA -0.06 0.13 0.35 -0.75 4.18 3.85 2p6oB1 ILE 75 HB -1.34 0.05 0.04 -0.04 1.89 0.60 2p6oB1 ILE 75 HG12 -0.40 0.06 -0.22 -0.04 1.49 0.89 2p6oB1 ILE 75 HG13 -0.21 -0.03 -0.05 -0.04 1.21 0.89 2p6oB1 ILE 75 HG23 -0.99 -0.03 -0.18 -0.04 0.93 -0.31 2p6oB1 ILE 75 HD13 -0.10 0.03 -0.22 -0.04 0.88 0.54 2p6oB1 HIS 76 H -0.38 0.18 0.11 -0.55 8.41 7.77 2p6oB1 HIS 76 HA -0.79 -0.04 0.69 -0.75 4.63 3.73 2p6oB1 HIS 76 HB2 -2.89 0.13 0.09 -0.04 3.26 0.55 2p6oB1 HIS 76 HB3 -0.94 -0.03 0.19 -0.04 3.20 2.39 2p6oB1 HIS 76 HD2 -0.68 0.06 -0.03 -0.04 6.97 6.28 2p6oB1 HIS 76 HE1 -0.01 0.07 0.01 -0.04 7.75 7.78 2p6oB1 PHE 77 H 0.04 0.06 0.12 -0.55 8.34 8.01 2p6oB1 PHE 77 HA -0.09 0.20 0.40 -0.75 4.62 4.37 2p6oB1 PHE 77 HB2 0.04 -0.07 -0.13 -0.04 3.15 2.95 2p6oB1 PHE 77 HB3 -0.00 -0.02 -0.21 -0.04 3.06 2.78 2p6oB1 PHE 77 HD2 0.20 -0.08 -0.17 -0.04 7.28 7.19 2p6oB1 PHE 77 HE2 -0.01 0.10 -0.22 -0.04 7.38 7.21 2p6oB1 PHE 77 HZ -0.06 0.03 -0.06 -0.04 7.32 7.19 2p6oB1 GLY 78 H -0.89 -0.02 -0.40 -0.55 8.43 6.58 2p6oB1 GLY 78 HA2 -0.57 0.20 0.04 -0.51 4.01 3.17 2p6oB1 GLY 78 HA3 -0.35 0.17 -0.07 -0.51 4.01 3.25 2p6oB1 ALA 79 H -0.13 0.75 0.25 -0.55 8.40 8.72 2p6oB1 ALA 79 HA -0.02 0.06 0.42 -0.75 4.34 4.05 2p6oB1 ALA 79 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 2p6oB1 LEU 80 H -0.08 0.46 -0.38 -0.55 8.37 7.82 2p6oB1 LEU 80 HA -0.11 0.14 0.52 -0.75 4.35 4.15 2p6oB1 LEU 80 HB2 0.05 0.12 0.04 -0.04 1.64 1.81 2p6oB1 LEU 80 HB3 -0.12 -0.07 0.09 -0.04 1.64 1.49 2p6oB1 LEU 80 HG -0.35 0.01 0.04 -0.04 1.64 1.29 2p6oB1 LEU 80 HD13 -0.41 -0.01 0.01 -0.04 0.93 0.47 2p6oB1 LEU 80 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.47 2p6oB1 GLU 81 H 0.06 0.47 -0.60 -0.55 8.60 7.99 2p6oB1 GLU 81 HA 0.20 -0.10 0.34 -0.75 4.29 3.98 2p6oB1 GLU 81 HB2 0.20 0.17 0.04 -0.04 2.09 2.46 2p6oB1 GLU 81 HB3 0.41 -0.05 -0.01 -0.04 1.99 2.31 2p6oB1 GLU 81 HG2 0.22 0.02 -0.05 -0.04 2.34 2.50 2p6oB1 GLU 81 HG3 0.32 0.07 0.02 -0.04 2.34 2.71 2p6oB1 GLY 82 H -0.20 0.65 0.31 -0.55 8.43 8.64 2p6oB1 GLY 82 HA2 -2.17 -0.05 0.30 -0.51 4.01 1.57 2p6oB1 GLY 82 HA3 -0.75 0.08 0.44 -0.51 4.01 3.27 2p6oB1 ALA 83 H -0.27 0.54 -0.32 -0.55 8.40 7.81 2p6oB1 ALA 83 HA -0.20 0.06 0.46 -0.75 4.34 3.91 2p6oB1 ALA 83 HB3 -0.14 0.01 0.05 -0.04 1.41 1.28 2p6oB1 LEU 84 H -0.14 0.13 0.17 -0.55 8.37 7.98 2p6oB1 LEU 84 HA -0.10 0.24 0.60 -0.75 4.35 4.33 2p6oB1 LEU 84 HB2 -0.08 -0.03 0.17 -0.04 1.64 1.65 2p6oB1 LEU 84 HB3 -0.05 -0.12 0.05 -0.04 1.64 1.48 2p6oB1 LEU 84 HG -0.12 0.03 0.06 -0.04 1.64 1.57 2p6oB1 LEU 84 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2p6oB1 LEU 84 HD23 -0.06 0.01 0.00 -0.04 0.89 0.80 2p6oB1 TRP 85 H 0.14 0.75 0.41 -0.55 7.97 8.73 2p6oB1 TRP 85 HA -0.12 0.02 0.39 -0.75 4.62 4.16 2p6oB1 TRP 85 HB2 -0.12 -0.03 0.05 -0.04 3.23 3.10 2p6oB1 TRP 85 HB3 -0.08 0.06 0.16 -0.04 3.23 3.33 2p6oB1 TRP 85 HD1 -0.04 0.01 -0.13 -0.04 7.22 7.02 2p6oB1 TRP 85 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.09 2p6oB1 TRP 85 HE3 -0.15 -0.04 -0.02 -0.04 7.59 7.34 2p6oB1 TRP 85 HZ2 -0.05 0.04 -0.04 -0.04 7.44 7.35 2p6oB1 TRP 85 HZ3 -0.17 -0.04 -0.04 -0.04 7.13 6.85 2p6oB1 TRP 85 HH2 -0.13 0.05 -0.04 -0.04 7.19 7.04 2p6oB1 GLU 86 H 0.07 0.14 -0.09 -0.55 8.60 8.18 2p6oB1 GLU 86 HA -0.13 0.09 0.36 -0.75 4.29 3.85 2p6oB1 GLU 86 HB2 0.04 0.02 0.12 -0.04 2.09 2.24 2p6oB1 GLU 86 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 2p6oB1 GLU 86 HG2 -0.04 0.01 -0.06 -0.04 2.34 2.21 2p6oB1 GLU 86 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2p6oB1 THR 87 H -0.10 0.11 -0.36 -0.55 8.28 7.38 2p6oB1 THR 87 HA -0.12 0.25 0.88 -0.75 4.39 4.65 2p6oB1 THR 87 HB -0.07 -0.01 0.15 -0.04 4.32 4.35 2p6oB1 THR 87 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.03 2p6oB1 LEU 88 H -0.26 0.36 -0.39 -0.55 8.37 7.53 2p6oB1 LEU 88 HA -0.09 -0.06 0.44 -0.75 4.35 3.88 2p6oB1 LEU 88 HB2 -0.25 0.10 0.12 -0.04 1.64 1.58 2p6oB1 LEU 88 HB3 -0.48 0.04 0.06 -0.04 1.64 1.22 2p6oB1 LEU 88 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 2p6oB1 LEU 88 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.81 2p6oB1 LEU 88 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.62 2p6oB1 ASP 89 H 0.03 0.07 0.20 -0.55 8.40 8.15 2p6oB1 ASP 89 HA -0.06 0.18 0.42 -0.75 4.63 4.41 2p6oB1 ASP 89 HB2 0.05 0.10 0.19 -0.04 2.71 3.01 2p6oB1 ASP 89 HB3 0.14 -0.12 0.16 -0.04 2.70 2.83 2p6oB1 PRO 90 HA -0.13 0.11 0.44 -0.51 4.44 4.35 2p6oB1 PRO 90 HB2 -0.09 -0.01 0.09 -0.04 2.28 2.23 2p6oB1 PRO 90 HB3 -0.08 0.07 0.10 -0.04 2.02 2.06 2p6oB1 PRO 90 HG2 -0.07 0.05 0.10 -0.04 2.03 2.07 2p6oB1 PRO 90 HG3 -0.10 0.13 0.11 -0.04 2.03 2.13 2p6oB1 PRO 90 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 2p6oB1 PRO 90 HD3 -0.09 0.23 0.22 -0.04 3.65 3.97 2p6oB1 ARG 91 H -0.16 0.13 -0.25 -0.55 8.46 7.63 2p6oB1 ARG 91 HA -0.11 0.11 0.39 -0.75 4.34 3.98 2p6oB1 ARG 91 HB2 -0.19 0.06 0.07 -0.04 1.90 1.80 2p6oB1 ARG 91 HB3 -0.22 -0.00 0.09 -0.04 1.80 1.62 2p6oB1 ARG 91 HG2 -0.90 -0.07 -0.08 -0.04 1.67 0.58 2p6oB1 ARG 91 HG3 -0.67 0.02 -0.39 -0.04 1.67 0.59 2p6oB1 ARG 91 HD2 -0.25 0.03 -0.02 -0.04 3.22 2.94 2p6oB1 ARG 91 HD3 -0.30 0.01 -0.01 -0.04 3.22 2.88 2p6oB1 TYR 92 H -0.11 0.31 -0.25 -0.55 8.29 7.69 2p6oB1 TYR 92 HA 0.14 0.11 0.71 -0.75 4.56 4.77 2p6oB1 TYR 92 HB2 -0.01 0.11 0.07 -0.04 3.06 3.18 2p6oB1 TYR 92 HB3 0.17 -0.01 -0.01 -0.04 2.98 3.09 2p6oB1 TYR 92 HD2 0.11 -0.01 0.02 -0.04 7.15 7.22 2p6oB1 TYR 92 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 2p6oB1 LYS 93 H -0.05 0.54 -0.05 -0.55 8.42 8.30 2p6oB1 LYS 93 HA -0.23 0.03 0.39 -0.75 4.32 3.75 2p6oB1 LYS 93 HB2 -0.33 0.15 -0.09 -0.04 1.87 1.57 2p6oB1 LYS 93 HB3 -0.25 0.01 0.01 -0.04 1.79 1.53 2p6oB1 LYS 93 HG2 -0.57 -0.03 -0.05 -0.04 1.46 0.77 2p6oB1 LYS 93 HG3 -1.55 -0.06 0.03 -0.04 1.46 -0.17 2p6oB1 LYS 93 HD2 -0.65 0.13 -0.02 -0.04 1.69 1.12 2p6oB1 LYS 93 HD3 -0.45 -0.03 -0.03 -0.04 1.68 1.12 2p6oB1 LYS 93 HE2 -0.91 -0.08 -0.03 -0.04 2.99 1.92 2p6oB1 LYS 93 HE3 -2.58 0.01 0.01 -0.04 2.99 0.39 2p6oB1 GLU 94 H -0.07 0.69 -0.07 -0.55 8.60 8.60 2p6oB1 GLU 94 HA -0.03 0.06 0.41 -0.75 4.29 3.97 2p6oB1 GLU 94 HB2 -0.04 0.04 0.08 -0.04 2.09 2.14 2p6oB1 GLU 94 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 2p6oB1 GLU 94 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 2p6oB1 GLU 94 HG3 -0.07 0.10 0.13 -0.04 2.34 2.45 2p6oB1 ALA 95 H 0.02 0.23 -0.40 -0.55 8.40 7.71 2p6oB1 ALA 95 HA 0.04 0.02 0.44 -0.75 4.34 4.09 2p6oB1 ALA 95 HB3 0.21 0.08 0.22 -0.04 1.41 1.88 2p6oB1 LEU 96 H -0.08 0.54 -0.18 -0.55 8.37 8.10 2p6oB1 LEU 96 HA -0.37 -0.03 0.42 -0.75 4.35 3.61 2p6oB1 LEU 96 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 2p6oB1 LEU 96 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 2p6oB1 LEU 96 HG -0.91 0.02 0.03 -0.04 1.64 0.75 2p6oB1 LEU 96 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2p6oB1 LEU 96 HD23 -0.77 -0.02 -0.03 -0.04 0.89 0.03 2p6oB1 LEU 97 H -0.06 0.47 -0.20 -0.55 8.37 8.03 2p6oB1 LEU 97 HA -0.20 0.05 0.52 -0.75 4.35 3.98 2p6oB1 LEU 97 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 2p6oB1 LEU 97 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 2p6oB1 LEU 97 HG 0.24 0.09 0.05 -0.04 1.64 1.98 2p6oB1 LEU 97 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.86 2p6oB1 LEU 97 HD23 0.26 -0.01 -0.02 -0.04 0.89 1.08 2p6oB1 ARG 98 H -0.09 0.39 -0.24 -0.55 8.46 7.96 2p6oB1 ARG 98 HA 0.10 0.13 0.65 -0.75 4.34 4.47 2p6oB1 ARG 98 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 2p6oB1 ARG 98 HB3 0.06 -0.06 0.02 -0.04 1.80 1.79 2p6oB1 ARG 98 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.65 2p6oB1 ARG 98 HG3 0.01 0.21 0.02 -0.04 1.67 1.87 2p6oB1 ARG 98 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 2p6oB1 ARG 98 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2p6oB1 PHE 99 H -0.28 0.28 -0.22 -0.55 8.34 7.57 2p6oB1 PHE 99 HA 0.07 -0.04 0.26 -0.75 4.62 4.16 2p6oB1 PHE 99 HB2 0.05 0.21 -0.14 -0.04 3.15 3.23 2p6oB1 PHE 99 HB3 0.07 -0.05 0.17 -0.04 3.06 3.20 2p6oB1 PHE 99 HD2 0.06 0.01 -0.17 -0.04 7.28 7.13 2p6oB1 PHE 99 HE2 0.04 -0.06 -0.02 -0.04 7.38 7.29 2p6oB1 PHE 99 HZ 0.01 -0.09 -0.03 -0.04 7.32 7.16 2p6oB1 GLN 100 H 0.09 0.06 -0.16 -0.55 8.47 7.92 2p6oB1 GLN 100 HA 0.11 0.25 0.90 -0.75 4.36 4.86 2p6oB1 GLN 100 HB2 0.07 -0.04 -0.01 -0.04 2.15 2.14 2p6oB1 GLN 100 HB3 0.07 -0.05 0.02 -0.04 2.02 2.02 2p6oB1 GLN 100 HG2 0.08 0.01 -0.03 -0.04 2.40 2.41 2p6oB1 GLN 100 HG3 0.10 0.27 -0.28 -0.04 2.39 2.44 2p6oB1 GLN 100 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 2p6oB1 GLN 100 HE22 0.07 0.10 -0.01 -0.04 7.69 7.81 2p6oB1 GLY 101 H 0.11 0.17 0.08 -0.55 8.43 8.25 2p6oB1 GLY 101 HA2 0.13 -0.05 0.37 -0.51 4.01 3.96 2p6oB1 GLY 101 HA3 0.11 0.12 0.38 -0.51 4.01 4.11 2p6oB1 PHE 102 H 0.17 0.12 0.17 -0.55 8.34 8.24 2p6oB1 PHE 102 HA 0.09 0.12 0.58 -0.75 4.62 4.65 2p6oB1 PHE 102 HB2 0.04 0.20 -0.27 -0.04 3.15 3.08 2p6oB1 PHE 102 HB3 0.03 -0.09 -0.03 -0.04 3.06 2.93 2p6oB1 PHE 102 HD2 0.05 -0.00 -0.03 -0.04 7.28 7.26 2p6oB1 PHE 102 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.32 2p6oB1 PHE 102 HZ 0.18 -0.02 -0.04 -0.04 7.32 7.40 2p6oB1 HIS 103 H -0.17 0.22 -0.05 -0.55 8.41 7.87 2p6oB1 HIS 103 HA -0.40 0.21 0.49 -0.75 4.63 4.17 2p6oB1 HIS 103 HB2 -0.08 -0.07 -0.20 -0.04 3.26 2.87 2p6oB1 HIS 103 HB3 -0.10 0.02 0.10 -0.04 3.20 3.18 2p6oB1 HIS 103 HD2 -0.25 0.18 -0.53 -0.04 6.97 6.33 2p6oB1 HIS 103 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.67 2p6oB1 PRO 104 HA -0.24 0.12 0.50 -0.51 4.44 4.32 2p6oB1 PRO 104 HB2 -0.25 0.14 0.01 -0.04 2.28 2.13 2p6oB1 PRO 104 HB3 -0.39 -0.01 0.08 -0.04 2.02 1.65 2p6oB1 PRO 104 HG2 -0.32 -0.14 -0.13 -0.04 2.03 1.41 2p6oB1 PRO 104 HG3 -0.26 0.01 0.01 -0.04 2.03 1.74 2p6oB1 PRO 104 HD2 -0.51 0.36 -0.03 -0.04 3.68 3.45 2p6oB1 PRO 104 HD3 -2.17 0.06 -0.06 -0.04 3.65 1.43 2p6oB1 PRO 105 HA -0.15 0.07 0.48 -0.51 4.44 4.33 2p6oB1 PRO 105 HB2 -0.07 -0.03 0.13 -0.04 2.28 2.27 2p6oB1 PRO 105 HB3 -0.06 0.07 0.11 -0.04 2.02 2.11 2p6oB1 PRO 105 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2p6oB1 PRO 105 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2p6oB1 PRO 105 HD2 -0.20 0.06 0.22 -0.04 3.68 3.72 2p6oB1 PRO 105 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 2p6oB1 GLY 106 H -0.12 0.19 0.20 -0.55 8.43 8.16 2p6oB1 GLY 106 HA2 -0.07 0.06 0.37 -0.51 4.01 3.85 2p6oB1 GLY 106 HA3 -0.09 0.03 0.45 -0.51 4.01 3.88 2p6oB1 GLY 107 H -0.18 0.48 -0.54 -0.55 8.43 7.64 2p6oB1 GLY 107 HA2 -0.82 0.05 0.73 -0.51 4.01 3.46 2p6oB1 GLY 107 HA3 -0.42 0.04 -0.00 -0.51 4.01 3.12 2p6oB1 GLU 108 H -0.38 0.61 0.24 -0.55 8.60 8.53 2p6oB1 GLU 108 HA -0.21 0.13 0.84 -0.75 4.29 4.29 2p6oB1 GLU 108 HB2 -0.30 0.01 0.05 -0.04 2.09 1.81 2p6oB1 GLU 108 HB3 -0.28 -0.12 0.20 -0.04 1.99 1.74 2p6oB1 GLU 108 HG2 -0.04 0.16 -0.11 -0.04 2.34 2.31 2p6oB1 GLU 108 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 2p6oB1 SER 109 H -0.45 0.10 0.20 -0.55 8.46 7.76 2p6oB1 SER 109 HA -0.44 0.38 0.86 -0.75 4.49 4.54 2p6oB1 SER 109 HB2 -0.23 0.02 0.20 -0.04 3.95 3.89 2p6oB1 SER 109 HB3 -1.03 0.10 0.16 -0.04 3.93 3.11 2p6oB1 LEU 110 H 0.03 0.55 0.38 -0.55 8.37 8.79 2p6oB1 LEU 110 HA 0.20 0.07 0.42 -0.75 4.35 4.29 2p6oB1 LEU 110 HB2 0.24 0.04 0.10 -0.04 1.64 1.98 2p6oB1 LEU 110 HB3 0.15 -0.10 0.15 -0.04 1.64 1.80 2p6oB1 LEU 110 HG 0.21 0.02 -0.27 -0.04 1.64 1.56 2p6oB1 LEU 110 HD13 0.31 0.01 0.00 -0.04 0.93 1.21 2p6oB1 LEU 110 HD23 0.19 0.05 -0.25 -0.04 0.89 0.84 2p6oB1 SER 111 H 0.05 0.08 -0.11 -0.55 8.46 7.93 2p6oB1 SER 111 HA 0.09 0.16 0.39 -0.75 4.49 4.37 2p6oB1 SER 111 HB2 0.04 0.08 0.00 -0.04 3.95 4.03 2p6oB1 SER 111 HB3 0.05 0.08 0.08 -0.04 3.93 4.10 2p6oB1 ALA 112 H -0.00 0.04 -0.27 -0.55 8.40 7.62 2p6oB1 ALA 112 HA 0.05 0.10 0.43 -0.75 4.34 4.16 2p6oB1 ALA 112 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2p6oB1 PHE 113 H 0.20 0.49 -0.20 -0.55 8.34 8.28 2p6oB1 PHE 113 HA 0.07 0.03 0.38 -0.75 4.62 4.35 2p6oB1 PHE 113 HB2 0.01 -0.08 0.04 -0.04 3.15 3.07 2p6oB1 PHE 113 HB3 0.06 0.15 0.19 -0.04 3.06 3.42 2p6oB1 PHE 113 HD2 0.09 0.04 -0.08 -0.04 7.28 7.29 2p6oB1 PHE 113 HE2 0.07 0.18 -0.09 -0.04 7.38 7.50 2p6oB1 PHE 113 HZ 0.04 -0.11 -0.45 -0.04 7.32 6.76 2p6oB1 GLN 114 H 0.21 0.63 -0.07 -0.55 8.47 8.69 2p6oB1 GLN 114 HA 0.03 0.01 0.39 -0.75 4.36 4.04 2p6oB1 GLN 114 HB2 0.12 0.06 0.12 -0.04 2.15 2.41 2p6oB1 GLN 114 HB3 0.15 0.00 0.01 -0.04 2.02 2.14 2p6oB1 GLN 114 HG2 0.32 -0.01 0.01 -0.04 2.40 2.68 2p6oB1 GLN 114 HG3 0.31 0.14 0.08 -0.04 2.39 2.89 2p6oB1 GLN 114 HE21 0.13 0.06 -0.06 -0.04 6.97 7.06 2p6oB1 GLN 114 HE22 0.24 -0.00 -0.04 -0.04 7.69 7.85 2p6oB1 GLU 115 H 0.08 0.47 -0.24 -0.55 8.60 8.37 2p6oB1 GLU 115 HA 0.09 0.03 0.36 -0.75 4.29 4.02 2p6oB1 GLU 115 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 2p6oB1 GLU 115 HB3 0.06 0.06 0.16 -0.04 1.99 2.23 2p6oB1 GLU 115 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 2p6oB1 GLU 115 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 2p6oB1 ARG 116 H 0.04 0.45 -0.10 -0.55 8.46 8.30 2p6oB1 ARG 116 HA 0.06 0.04 0.50 -0.75 4.34 4.18 2p6oB1 ARG 116 HB2 0.05 -0.09 0.08 -0.04 1.90 1.90 2p6oB1 ARG 116 HB3 0.07 -0.04 0.10 -0.04 1.80 1.89 2p6oB1 ARG 116 HG2 0.05 0.16 0.22 -0.04 1.67 2.06 2p6oB1 ARG 116 HG3 -0.04 0.16 0.07 -0.04 1.67 1.82 2p6oB1 ARG 116 HD2 0.12 -0.05 -0.01 -0.04 3.22 3.23 2p6oB1 ARG 116 HD3 0.16 -0.06 -0.02 -0.04 3.22 3.26 2p6oB1 VAL 117 H -0.17 0.51 -0.06 -0.55 8.24 7.96 2p6oB1 VAL 117 HA -0.20 0.11 0.43 -0.75 4.13 3.71 2p6oB1 VAL 117 HB -0.49 0.02 0.15 -0.04 2.12 1.76 2p6oB1 VAL 117 HG13 -0.63 -0.02 -0.16 -0.04 0.97 0.13 2p6oB1 VAL 117 HG23 -0.73 0.02 0.04 -0.04 0.95 0.24 2p6oB1 PHE 118 H 0.11 0.67 -0.01 -0.55 8.34 8.55 2p6oB1 PHE 118 HA -0.05 0.03 0.47 -0.75 4.62 4.32 2p6oB1 PHE 118 HB2 0.01 0.16 0.10 -0.04 3.15 3.38 2p6oB1 PHE 118 HB3 0.07 -0.01 0.01 -0.04 3.06 3.09 2p6oB1 PHE 118 HD2 0.13 0.12 0.08 -0.04 7.28 7.57 2p6oB1 PHE 118 HE2 0.25 -0.01 -0.03 -0.04 7.38 7.56 2p6oB1 PHE 118 HZ 0.11 0.13 -0.10 -0.04 7.32 7.43 2p6oB1 ARG 119 H 0.10 0.44 -0.28 -0.55 8.46 8.17 2p6oB1 ARG 119 HA 0.07 0.04 0.46 -0.75 4.34 4.14 2p6oB1 ARG 119 HB2 0.07 -0.01 0.12 -0.04 1.90 2.04 2p6oB1 ARG 119 HB3 0.07 0.06 0.19 -0.04 1.80 2.08 2p6oB1 ARG 119 HG2 0.06 -0.01 -0.27 -0.04 1.67 1.41 2p6oB1 ARG 119 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.63 2p6oB1 ARG 119 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.15 2p6oB1 ARG 119 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 2p6oB1 PHE 120 H 0.09 0.48 -0.26 -0.55 8.34 8.10 2p6oB1 PHE 120 HA -0.15 -0.00 0.37 -0.75 4.62 4.08 2p6oB1 PHE 120 HB2 -0.12 -0.06 0.07 -0.04 3.15 3.00 2p6oB1 PHE 120 HB3 -0.22 0.22 0.15 -0.04 3.06 3.17 2p6oB1 PHE 120 HD2 -0.33 0.01 -0.14 -0.04 7.28 6.79 2p6oB1 PHE 120 HE2 -0.98 -0.00 -0.13 -0.04 7.38 6.22 2p6oB1 PHE 120 HZ -0.88 0.00 -0.12 -0.04 7.32 6.28 2p6oB1 LEU 121 H -0.12 0.51 -0.08 -0.55 8.37 8.13 2p6oB1 LEU 121 HA -0.52 0.00 0.35 -0.75 4.35 3.44 2p6oB1 LEU 121 HB2 -0.31 0.04 0.10 -0.04 1.64 1.43 2p6oB1 LEU 121 HB3 -0.87 0.00 -0.04 -0.04 1.64 0.69 2p6oB1 LEU 121 HG -0.35 0.19 0.03 -0.04 1.64 1.47 2p6oB1 LEU 121 HD13 -1.09 -0.03 -0.10 -0.04 0.93 -0.33 2p6oB1 LEU 121 HD23 -0.47 -0.02 -0.07 -0.04 0.89 0.29 2p6oB1 GLU 122 H -0.03 0.53 -0.23 -0.55 8.60 8.32 2p6oB1 GLU 122 HA 0.11 0.07 0.41 -0.75 4.29 4.13 2p6oB1 GLU 122 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 2p6oB1 GLU 122 HB3 0.07 -0.06 0.07 -0.04 1.99 2.02 2p6oB1 GLU 122 HG2 0.26 0.19 0.09 -0.04 2.34 2.84 2p6oB1 GLU 122 HG3 0.17 -0.10 0.00 -0.04 2.34 2.38 2p6oB1 GLY 123 H -0.23 0.28 -0.55 -0.55 8.43 7.39 2p6oB1 GLY 123 HA2 -0.10 0.01 0.48 -0.51 4.01 3.89 2p6oB1 GLY 123 HA3 -0.20 -0.07 0.27 -0.51 4.01 3.51 2p6oB1 LEU 124 H -0.39 0.33 -0.33 -0.55 8.37 7.44 2p6oB1 LEU 124 HA -0.40 -0.09 0.42 -0.75 4.35 3.52 2p6oB1 LEU 124 HB2 -0.29 0.19 0.08 -0.04 1.64 1.58 2p6oB1 LEU 124 HB3 -0.26 0.01 0.00 -0.04 1.64 1.35 2p6oB1 LEU 124 HG -1.01 0.16 0.03 -0.04 1.64 0.78 2p6oB1 LEU 124 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.42 2p6oB1 LEU 124 HD23 -1.05 -0.03 -0.07 -0.04 0.89 -0.29 2p6oB1 LYS 125 H -0.10 0.04 0.18 -0.55 8.42 7.99 2p6oB1 LYS 125 HA -0.03 0.25 0.86 -0.75 4.32 4.65 2p6oB1 LYS 125 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 2p6oB1 LYS 125 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 2p6oB1 LYS 125 HG2 -0.03 0.03 -0.08 -0.04 1.46 1.34 2p6oB1 LYS 125 HG3 -0.06 0.21 -0.10 -0.04 1.46 1.47 2p6oB1 LYS 125 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 2p6oB1 LYS 125 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 2p6oB1 LYS 125 HE2 0.01 -0.10 0.01 -0.04 2.99 2.87 2p6oB1 LYS 125 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2p6oB1 ALA 126 H -0.02 0.25 0.04 -0.55 8.40 8.11 2p6oB1 ALA 126 HA 0.03 0.09 0.47 -0.75 4.34 4.18 2p6oB1 ALA 126 HB3 0.06 0.02 0.00 -0.04 1.41 1.44 2p6oB1 PRO 127 HA 0.07 0.23 0.47 -0.51 4.44 4.71 2p6oB1 PRO 127 HB2 0.10 -0.05 0.06 -0.04 2.28 2.35 2p6oB1 PRO 127 HB3 0.12 0.08 0.18 -0.04 2.02 2.37 2p6oB1 PRO 127 HG2 0.07 -0.00 0.11 -0.04 2.03 2.17 2p6oB1 PRO 127 HG3 0.07 -0.04 0.13 -0.04 2.03 2.14 2p6oB1 PRO 127 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 2p6oB1 PRO 127 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 2p6oB1 ALA 128 H 0.12 0.40 0.42 -0.55 8.40 8.79 2p6oB1 ALA 128 HA 0.17 0.19 0.65 -0.75 4.34 4.59 2p6oB1 ALA 128 HB3 0.25 0.01 -0.13 -0.04 1.41 1.50 2p6oB1 VAL 129 H 0.13 0.71 0.27 -0.55 8.24 8.81 2p6oB1 VAL 129 HA 0.02 0.05 0.97 -0.75 4.13 4.42 2p6oB1 VAL 129 HB -0.23 0.01 0.11 -0.04 2.12 1.97 2p6oB1 VAL 129 HG13 -0.86 -0.02 -0.14 -0.04 0.97 -0.09 2p6oB1 VAL 129 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.72 2p6oB1 LEU 130 H -0.12 0.88 0.34 -0.55 8.37 8.93 2p6oB1 LEU 130 HA 0.05 0.23 1.03 -0.75 4.35 4.90 2p6oB1 LEU 130 HB2 -0.09 -0.06 0.19 -0.04 1.64 1.64 2p6oB1 LEU 130 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.45 2p6oB1 LEU 130 HG -0.01 0.04 -0.21 -0.04 1.64 1.41 2p6oB1 LEU 130 HD13 -0.09 -0.00 -0.12 -0.04 0.93 0.68 2p6oB1 LEU 130 HD23 0.14 0.03 -0.26 -0.04 0.89 0.76 2p6oB1 PHE 131 H 0.14 0.74 0.38 -0.55 8.34 9.06 2p6oB1 PHE 131 HA -0.06 0.13 0.78 -0.75 4.62 4.71 2p6oB1 PHE 131 HB2 -0.05 -0.01 0.28 -0.04 3.15 3.33 2p6oB1 PHE 131 HB3 -0.06 -0.03 0.09 -0.04 3.06 3.03 2p6oB1 PHE 131 HD2 -0.10 0.04 -0.08 -0.04 7.28 7.11 2p6oB1 PHE 131 HE2 -0.50 0.04 -0.15 -0.04 7.38 6.74 2p6oB1 PHE 131 HZ -0.83 0.12 -0.13 -0.04 7.32 6.44 2p6oB1 THR 132 H -0.03 0.85 0.35 -0.55 8.28 8.90 2p6oB1 THR 132 HA -0.05 0.04 0.85 -0.75 4.39 4.47 2p6oB1 THR 132 HB -0.02 0.06 -0.29 -0.04 4.32 4.03 2p6oB1 THR 132 HG23 -0.05 0.05 -0.12 -0.04 1.22 1.07 2p6oB1 HIS 133 H 0.19 0.22 0.20 -0.55 8.41 8.47 2p6oB1 HIS 133 HA 0.04 0.21 1.06 -0.75 4.63 5.19 2p6oB1 HIS 133 HB2 0.16 -0.04 0.08 -0.04 3.26 3.42 2p6oB1 HIS 133 HB3 0.19 -0.03 0.21 -0.04 3.20 3.52 2p6oB1 HIS 133 HD2 0.09 0.48 0.15 -0.04 6.97 7.64 2p6oB1 HIS 133 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2p6oB1 GLY 134 H 0.09 0.21 0.22 -0.55 8.43 8.39 2p6oB1 GLY 134 HA2 0.01 0.15 0.37 -0.51 4.01 4.03 2p6oB1 GLY 134 HA3 0.04 0.11 0.38 -0.51 4.01 4.02 2p6oB1 GLY 135 H 0.15 0.06 -0.09 -0.55 8.43 8.01 2p6oB1 GLY 135 HA2 0.12 0.15 0.40 -0.51 4.01 4.17 2p6oB1 GLY 135 HA3 0.07 0.00 0.30 -0.51 4.01 3.87 2p6oB1 VAL 136 H 0.23 0.10 -0.30 -0.55 8.24 7.71 2p6oB1 VAL 136 HA 0.17 0.12 0.48 -0.75 4.13 4.15 2p6oB1 VAL 136 HB 0.09 -0.03 0.11 -0.04 2.12 2.26 2p6oB1 VAL 136 HG13 -0.13 0.03 -0.12 -0.04 0.97 0.71 2p6oB1 VAL 136 HG23 0.22 0.02 -0.11 -0.04 0.95 1.04 2p6oB1 VAL 137 H 0.05 0.47 -0.04 -0.55 8.24 8.18 2p6oB1 VAL 137 HA -0.04 0.07 0.37 -0.75 4.13 3.77 2p6oB1 VAL 137 HB 0.00 0.03 0.06 -0.04 2.12 2.17 2p6oB1 VAL 137 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 2p6oB1 VAL 137 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 2p6oB1 ARG 138 H 0.06 0.52 -0.18 -0.55 8.46 8.30 2p6oB1 ARG 138 HA 0.03 0.10 0.35 -0.75 4.34 4.07 2p6oB1 ARG 138 HB2 0.06 -0.01 0.07 -0.04 1.90 1.99 2p6oB1 ARG 138 HB3 0.12 0.02 0.11 -0.04 1.80 2.00 2p6oB1 ARG 138 HG2 0.04 0.01 -0.25 -0.04 1.67 1.43 2p6oB1 ARG 138 HG3 0.03 0.05 -0.04 -0.04 1.67 1.67 2p6oB1 ARG 138 HD2 0.27 -0.03 -0.05 -0.04 3.22 3.37 2p6oB1 ARG 138 HD3 0.31 0.04 -0.07 -0.04 3.22 3.46 2p6oB1 ALA 139 H 0.13 0.37 -0.29 -0.55 8.40 8.06 2p6oB1 ALA 139 HA 0.18 0.01 0.38 -0.75 4.34 4.17 2p6oB1 ALA 139 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 2p6oB1 VAL 140 H -0.01 0.43 -0.29 -0.55 8.24 7.82 2p6oB1 VAL 140 HA 0.13 0.04 0.39 -0.75 4.13 3.94 2p6oB1 VAL 140 HB -0.07 0.11 0.12 -0.04 2.12 2.24 2p6oB1 VAL 140 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 2p6oB1 VAL 140 HG23 -0.40 0.02 -0.03 -0.04 0.95 0.49 2p6oB1 LEU 141 H 0.03 0.54 -0.08 -0.55 8.37 8.31 2p6oB1 LEU 141 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 2p6oB1 LEU 141 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 2p6oB1 LEU 141 HB3 -0.00 0.06 -0.18 -0.04 1.64 1.48 2p6oB1 LEU 141 HG -0.01 0.03 -0.04 -0.04 1.64 1.59 2p6oB1 LEU 141 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 2p6oB1 LEU 141 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 2p6oB1 ARG 142 H 0.04 0.65 -0.13 -0.55 8.46 8.46 2p6oB1 ARG 142 HA -0.03 0.10 0.49 -0.75 4.34 4.15 2p6oB1 ARG 142 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 2p6oB1 ARG 142 HB3 -0.10 -0.06 0.02 -0.04 1.80 1.62 2p6oB1 ARG 142 HG2 -0.19 -0.01 0.03 -0.04 1.67 1.46 2p6oB1 ARG 142 HG3 -0.08 0.11 0.07 -0.04 1.67 1.73 2p6oB1 ARG 142 HD2 -0.59 -0.07 -0.04 -0.04 3.22 2.48 2p6oB1 ARG 142 HD3 -0.19 -0.05 -0.14 -0.04 3.22 2.80 2p6oB1 ALA 143 H 0.18 0.44 -0.28 -0.55 8.40 8.20 2p6oB1 ALA 143 HA 0.08 -0.00 0.46 -0.75 4.34 4.12 2p6oB1 ALA 143 HB3 0.43 0.02 0.10 -0.04 1.41 1.92 2p6oB1 LEU 144 H 0.10 0.30 -0.58 -0.55 8.37 7.65 2p6oB1 LEU 144 HA -0.03 0.20 0.67 -0.75 4.35 4.44 2p6oB1 LEU 144 HB2 0.05 0.05 0.02 -0.04 1.64 1.72 2p6oB1 LEU 144 HB3 0.00 -0.09 0.04 -0.04 1.64 1.55 2p6oB1 LEU 144 HG 0.26 0.16 -0.16 -0.04 1.64 1.86 2p6oB1 LEU 144 HD13 0.16 -0.08 -0.34 -0.04 0.93 0.63 2p6oB1 LEU 144 HD23 -0.14 0.00 -0.45 -0.04 0.89 0.26 2p6oB1 GLY 145 H 0.00 0.43 -0.48 -0.55 8.43 7.84 2p6oB1 GLY 145 HA2 -0.02 0.02 0.30 -0.51 4.01 3.79 2p6oB1 GLY 145 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 2p6oB1 GLU 146 H -0.00 0.60 -0.04 -0.55 8.60 8.61 2p6oB1 GLU 146 HA -0.02 0.14 0.98 -0.75 4.29 4.63 2p6oB1 GLU 146 HB2 -0.00 0.00 -0.03 -0.04 2.09 2.02 2p6oB1 GLU 146 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 2p6oB1 GLU 146 HG2 -0.01 0.14 -0.48 -0.04 2.34 1.95 2p6oB1 GLU 146 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2p6oB1 ASP 147 H -0.02 0.09 0.10 -0.55 8.40 8.03 2p6oB1 ASP 147 HA -0.03 0.27 0.95 -0.75 4.63 5.06 2p6oB1 ASP 147 HB2 -0.02 0.05 -0.02 -0.04 2.71 2.68 2p6oB1 ASP 147 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.68 2p6oB1 GLY 148 H -0.01 0.06 0.11 -0.55 8.43 8.05 2p6oB1 GLY 148 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2p6oB1 GLY 148 HA3 -0.00 0.08 0.40 -0.51 4.01 3.97 2p6oB1 LEU 149 H -0.01 0.13 0.12 -0.55 8.37 8.07 2p6oB1 LEU 149 HA -0.01 0.31 0.85 -0.75 4.35 4.75 2p6oB1 LEU 149 HB2 -0.00 0.01 -0.21 -0.04 1.64 1.40 2p6oB1 LEU 149 HB3 -0.02 -0.00 -0.09 -0.04 1.64 1.49 2p6oB1 LEU 149 HG -0.02 0.15 0.17 -0.04 1.64 1.91 2p6oB1 LEU 149 HD13 0.00 0.04 0.00 -0.04 0.93 0.94 2p6oB1 LEU 149 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.82 2p6oB1 VAL 150 H -0.01 0.15 0.09 -0.55 8.24 7.92 2p6oB1 VAL 150 HA -0.01 0.16 0.59 -0.75 4.13 4.11 2p6oB1 VAL 150 HB -0.02 -0.06 -0.02 -0.04 2.12 1.98 2p6oB1 VAL 150 HG13 -0.00 0.04 -0.28 -0.04 0.97 0.68 2p6oB1 VAL 150 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2p6oB1 PRO 151 HA -0.01 0.08 0.53 -0.51 4.44 4.52 2p6oB1 PRO 151 HB2 0.00 0.12 0.03 -0.04 2.28 2.40 2p6oB1 PRO 151 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2p6oB1 PRO 151 HG2 0.01 -0.00 0.02 -0.04 2.03 2.01 2p6oB1 PRO 151 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2p6oB1 PRO 151 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2p6oB1 PRO 151 HD3 -0.00 0.18 0.08 -0.04 3.65 3.87 2p6oB1 PRO 152 HA -0.08 0.10 0.42 -0.51 4.44 4.37 2p6oB1 PRO 152 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 2p6oB1 PRO 152 HB3 -0.01 0.12 -0.07 -0.04 2.02 2.01 2p6oB1 PRO 152 HG2 0.02 -0.05 0.08 -0.04 2.03 2.03 2p6oB1 PRO 152 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2p6oB1 PRO 152 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2p6oB1 PRO 152 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 2p6oB1 GLY 153 H -0.03 0.55 -0.09 -0.55 8.43 8.31 2p6oB1 GLY 153 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 2p6oB1 GLY 153 HA3 0.03 -0.04 0.47 -0.51 4.01 3.97 2p6oB1 SER 154 H -0.00 0.28 -0.17 -0.55 8.46 8.02 2p6oB1 SER 154 HA 0.04 0.24 0.98 -0.75 4.49 5.00 2p6oB1 SER 154 HB2 0.03 0.16 0.28 -0.04 3.95 4.39 2p6oB1 SER 154 HB3 0.02 -0.18 0.04 -0.04 3.93 3.77 2p6oB1 ALA 155 H 0.07 0.54 0.30 -0.55 8.40 8.77 2p6oB1 ALA 155 HA 0.02 0.19 0.92 -0.75 4.34 4.71 2p6oB1 ALA 155 HB3 0.19 0.00 -0.14 -0.04 1.41 1.42 2p6oB1 VAL 156 H -0.03 0.62 0.34 -0.55 8.24 8.63 2p6oB1 VAL 156 HA -0.14 0.15 1.04 -0.75 4.13 4.43 2p6oB1 VAL 156 HB -0.06 -0.04 -0.07 -0.04 2.12 1.91 2p6oB1 VAL 156 HG13 -0.08 0.01 0.03 -0.04 0.97 0.89 2p6oB1 VAL 156 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 2p6oB1 ALA 157 H -0.50 0.67 0.39 -0.55 8.40 8.42 2p6oB1 ALA 157 HA -0.89 0.29 1.13 -0.75 4.34 4.12 2p6oB1 ALA 157 HB3 -1.85 -0.01 0.07 -0.04 1.41 -0.42 2p6oB1 VAL 158 H -0.30 0.77 0.48 -0.55 8.24 8.64 2p6oB1 VAL 158 HA -0.11 -0.03 1.13 -0.75 4.13 4.36 2p6oB1 VAL 158 HB 0.10 0.12 -0.13 -0.04 2.12 2.17 2p6oB1 VAL 158 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 2p6oB1 VAL 158 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 2p6oB1 ASP 159 H -0.01 0.83 0.23 -0.55 8.40 8.90 2p6oB1 ASP 159 HA 0.03 0.15 0.54 -0.75 4.63 4.60 2p6oB1 ASP 159 HB2 -0.02 -0.04 -0.01 -0.04 2.71 2.60 2p6oB1 ASP 159 HB3 -0.02 -0.06 0.19 -0.04 2.70 2.77 2p6oB1 TRP 160 H 0.22 0.64 0.02 -0.55 7.97 8.31 2p6oB1 TRP 160 HA -0.04 -0.06 0.50 -0.75 4.62 4.26 2p6oB1 TRP 160 HB2 -0.06 -0.08 0.02 -0.04 3.23 3.07 2p6oB1 TRP 160 HB3 -0.05 0.16 0.08 -0.04 3.23 3.38 2p6oB1 TRP 160 HD1 -0.05 0.08 -0.20 -0.04 7.22 7.00 2p6oB1 TRP 160 HE1 0.00 -0.01 -0.16 -0.04 10.20 9.99 2p6oB1 TRP 160 HE3 -0.03 -0.04 -0.13 -0.04 7.59 7.35 2p6oB1 TRP 160 HZ2 0.25 -0.03 -0.04 -0.04 7.44 7.57 2p6oB1 TRP 160 HZ3 0.03 0.09 -0.07 -0.04 7.13 7.14 2p6oB1 TRP 160 HH2 0.38 -0.02 -0.04 -0.04 7.19 7.47 2p6oB1 PRO 161 HA -1.31 0.00 0.27 -0.51 4.44 2.89 2p6oB1 PRO 161 HB2 -1.09 0.04 0.16 -0.04 2.28 1.35 2p6oB1 PRO 161 HB3 -2.16 0.00 0.04 -0.04 2.02 -0.14 2p6oB1 PRO 161 HG2 -0.40 0.02 -0.04 -0.04 2.03 1.57 2p6oB1 PRO 161 HG3 -0.41 -0.01 0.03 -0.04 2.03 1.60 2p6oB1 PRO 161 HD2 -0.24 0.06 0.26 -0.04 3.68 3.72 2p6oB1 PRO 161 HD3 -0.30 0.13 -0.00 -0.04 3.65 3.44 2p6oB1 ARG 162 H -0.16 0.60 0.22 -0.55 8.46 8.56 2p6oB1 ARG 162 HA -0.17 0.17 0.90 -0.75 4.34 4.48 2p6oB1 ARG 162 HB2 -0.07 0.04 0.13 -0.04 1.90 1.96 2p6oB1 ARG 162 HB3 -0.08 -0.08 -0.00 -0.04 1.80 1.60 2p6oB1 ARG 162 HG2 -0.12 -0.03 -0.12 -0.04 1.67 1.36 2p6oB1 ARG 162 HG3 -0.11 0.09 -0.22 -0.04 1.67 1.39 2p6oB1 ARG 162 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 2p6oB1 ARG 162 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.02 2p6oB1 ARG 163 H -0.04 0.45 0.25 -0.55 8.46 8.56 2p6oB1 ARG 163 HA -0.04 0.17 0.55 -0.75 4.34 4.28 2p6oB1 ARG 163 HB2 -0.03 0.01 0.11 -0.04 1.90 1.94 2p6oB1 ARG 163 HB3 -0.04 0.15 -0.09 -0.04 1.80 1.77 2p6oB1 ARG 163 HG2 -0.04 -0.08 -0.16 -0.04 1.67 1.35 2p6oB1 ARG 163 HG3 -0.04 -0.03 -0.25 -0.04 1.67 1.32 2p6oB1 ARG 163 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 2p6oB1 ARG 163 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.03 2p6oB1 VAL 164 H -0.03 0.20 0.14 -0.55 8.24 8.00 2p6oB1 VAL 164 HA -0.05 0.06 0.70 -0.75 4.13 4.08 2p6oB1 VAL 164 HB -0.04 0.01 0.08 -0.04 2.12 2.13 2p6oB1 VAL 164 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 2p6oB1 VAL 164 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.86 2p6oB1 LEU 165 H -0.15 0.67 0.42 -0.55 8.37 8.77 2p6oB1 LEU 165 HA -0.07 0.14 0.71 -0.75 4.35 4.37 2p6oB1 LEU 165 HB2 -0.26 0.00 -0.12 -0.04 1.64 1.22 2p6oB1 LEU 165 HB3 -0.12 -0.01 -0.09 -0.04 1.64 1.38 2p6oB1 LEU 165 HG -0.09 -0.07 -0.25 -0.04 1.64 1.20 2p6oB1 LEU 165 HD13 -0.11 0.00 -0.25 -0.04 0.93 0.53 2p6oB1 LEU 165 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2p6oB1 VAL 166 H -0.22 0.39 0.28 -0.55 8.24 8.15 2p6oB1 VAL 166 HA -0.06 0.10 0.45 -0.75 4.13 3.86 2p6oB1 VAL 166 HB -0.05 0.16 -0.24 -0.04 2.12 1.96 2p6oB1 VAL 166 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.55 2p6oB1 VAL 166 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 2p6oB1 ARG 167 H -0.03 0.23 0.18 -0.55 8.46 8.28 2p6oB1 ARG 167 HA -0.06 0.17 1.14 -0.75 4.34 4.84 2p6oB1 ARG 167 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2p6oB1 ARG 167 HB3 -0.01 0.03 0.02 -0.04 1.80 1.79 2p6oB1 ARG 167 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 2p6oB1 ARG 167 HG3 -0.04 -0.02 -0.11 -0.04 1.67 1.46 2p6oB1 ARG 167 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2p6oB1 ARG 167 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.05 2p6oB1 LEU 168 H 0.04 0.87 0.26 -0.55 8.37 9.00 2p6oB1 LEU 168 HA 0.08 0.18 0.82 -0.75 4.35 4.67 2p6oB1 LEU 168 HB2 0.28 0.01 -0.09 -0.04 1.64 1.80 2p6oB1 LEU 168 HB3 0.20 -0.07 0.19 -0.04 1.64 1.93 2p6oB1 LEU 168 HG 0.10 -0.04 -0.11 -0.04 1.64 1.55 2p6oB1 LEU 168 HD13 0.11 0.02 -0.07 -0.04 0.93 0.95 2p6oB1 LEU 168 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 2p6oB1 ALA 169 H 0.03 0.27 -0.08 -0.55 8.40 8.08 2p6oB1 ALA 169 HA 0.03 0.06 0.75 -0.75 4.34 4.43 2p6oB1 ALA 169 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2p6oB1 LEU 170 H 0.03 0.24 0.02 -0.55 8.37 8.11 2p6oB1 LEU 170 HA 0.03 0.22 0.62 -0.75 4.35 4.47 2p6oB1 LEU 170 HB2 0.03 0.08 0.02 -0.04 1.64 1.74 2p6oB1 LEU 170 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 2p6oB1 LEU 170 HG 0.05 -0.04 -0.37 -0.04 1.64 1.24 2p6oB1 LEU 170 HD13 0.05 0.04 -0.08 -0.04 0.93 0.90 2p6oB1 LEU 170 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76