============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 3 0.840 48.398 -36.901 16.714 -99.200 -91.000 TYR 10 0.840 44.718 -29.829 5.078 -99.200 -91.000 PHE 13 1.000 40.968 -23.344 -0.858 -99.200 -91.000 PHE 24 1.000 49.686 -27.912 11.719 -99.200 -91.000 PHE 31 1.000 58.900 -29.279 19.336 -99.200 -91.000 HIS 32 0.900 58.030 -36.850 23.881 -99.200 -91.000 HIS 43 0.900 50.161 -26.276 23.301 -99.200 -91.000 PHE 49 1.000 33.556 -23.121 7.397 -99.200 -91.000 PHE 58 1.000 32.991 -19.633 10.986 -99.200 -91.000 HIS 61 0.900 31.045 -9.972 21.980 -99.200 -91.000 HIS 62 0.900 38.127 -12.727 23.996 -99.200 -91.000 TYR 65 0.840 40.744 -7.856 22.950 -99.200 -91.000 TRP 68 1.040 30.423 -11.191 17.083 -99.200 -91.000 TRP6 68 1.020 28.898 -12.512 18.317 -99.200 -91.000 TRP 70 1.040 38.228 -20.220 15.027 -99.200 -91.000 TRP6 70 1.020 39.354 -21.263 13.216 -99.200 -91.000 HIS 74 0.900 45.117 -25.235 24.649 -99.200 -91.000 PHE 106 1.000 36.462 -27.080 4.883 -99.200 -91.000 HIS 116 0.900 47.654 -17.076 28.337 -99.200 -91.000 TYR 122 0.840 54.285 -15.082 30.910 -99.200 -91.000 HIS 126 0.900 51.182 -21.382 23.790 -99.200 -91.000 HIS 128 0.900 47.015 -22.647 21.007 -99.200 -91.000 TYR 133 0.840 38.850 -31.963 12.594 -99.200 -91.000 TRP 151 1.040 23.120 -19.992 13.666 -99.200 -91.000 TRP6 151 1.020 24.475 -21.594 12.573 -99.200 -91.000 PHE 154 1.000 29.620 -19.148 5.160 -99.200 -91.000 TYR 160 0.840 27.772 -9.202 12.506 -99.200 -91.000 HIS 165 0.900 46.982 -14.185 11.322 -99.200 -91.000 TYR 169 0.840 37.360 -16.347 11.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fcmB1 LEU 1 HA 0.06 -0.10 0.20 -0.75 4.35 3.76 3fcmB1 LEU 1 HB2 0.09 0.01 -0.03 -0.04 1.64 1.66 3fcmB1 LEU 1 HB3 0.13 -0.02 0.02 -0.04 1.64 1.73 3fcmB1 LEU 1 HG 0.08 0.06 -0.24 -0.04 1.64 1.50 3fcmB1 LEU 1 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.90 3fcmB1 LEU 1 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 3fcmB1 ASN 2 H 0.07 0.09 0.07 -0.55 8.53 8.22 3fcmB1 ASN 2 HA 0.14 0.03 0.40 -0.75 4.76 4.59 3fcmB1 ASN 2 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 3fcmB1 ASN 2 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 3fcmB1 ASN 2 HD21 -0.05 0.02 0.04 -0.04 7.03 7.01 3fcmB1 ASN 2 HD22 0.08 0.08 0.06 -0.04 7.74 7.93 3fcmB1 TYR 3 H 0.43 0.20 0.28 -0.55 8.29 8.65 3fcmB1 TYR 3 HA 0.10 0.13 0.44 -0.75 4.56 4.48 3fcmB1 TYR 3 HB2 0.09 0.03 0.13 -0.04 3.06 3.28 3fcmB1 TYR 3 HB3 0.07 0.19 0.31 -0.04 2.98 3.51 3fcmB1 TYR 3 HD2 0.06 0.01 0.07 -0.04 7.15 7.25 3fcmB1 TYR 3 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 3fcmB1 ILE 4 H -0.85 0.07 -0.07 -0.55 8.25 6.86 3fcmB1 ILE 4 HA -0.29 0.11 0.39 -0.75 4.18 3.63 3fcmB1 ILE 4 HB -0.29 -0.07 0.09 -0.04 1.89 1.59 3fcmB1 ILE 4 HG12 -0.65 0.06 0.05 -0.04 1.49 0.90 3fcmB1 ILE 4 HG13 -1.93 -0.11 0.10 -0.04 1.21 -0.77 3fcmB1 ILE 4 HG23 -0.12 0.03 -0.11 -0.04 0.93 0.69 3fcmB1 ILE 4 HD13 -0.15 0.02 0.03 -0.04 0.88 0.75 3fcmB1 GLU 5 H -0.07 0.08 -0.15 -0.55 8.60 7.92 3fcmB1 GLU 5 HA -0.01 0.11 0.50 -0.75 4.29 4.14 3fcmB1 GLU 5 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 3fcmB1 GLU 5 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3fcmB1 GLU 5 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 3fcmB1 GLU 5 HG3 0.03 0.07 -0.24 -0.04 2.34 2.17 3fcmB1 ASP 6 H 0.04 0.53 -0.24 -0.55 8.40 8.18 3fcmB1 ASP 6 HA 0.09 0.02 0.34 -0.75 4.63 4.33 3fcmB1 ASP 6 HB2 0.12 0.07 -0.10 -0.04 2.71 2.75 3fcmB1 ASP 6 HB3 0.14 0.05 0.09 -0.04 2.70 2.94 3fcmB1 ILE 7 H 0.07 0.53 -0.20 -0.55 8.25 8.10 3fcmB1 ILE 7 HA 0.05 0.02 0.45 -0.75 4.18 3.94 3fcmB1 ILE 7 HB 0.09 0.11 0.17 -0.04 1.89 2.21 3fcmB1 ILE 7 HG12 0.19 -0.05 -0.00 -0.04 1.49 1.59 3fcmB1 ILE 7 HG13 0.16 0.09 0.10 -0.04 1.21 1.52 3fcmB1 ILE 7 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.85 3fcmB1 ILE 7 HD13 0.32 -0.04 -0.09 -0.04 0.88 1.02 3fcmB1 LYS 8 H 0.04 0.46 -0.02 -0.55 8.42 8.33 3fcmB1 LYS 8 HA 0.04 0.03 0.43 -0.75 4.32 4.07 3fcmB1 LYS 8 HB2 0.02 -0.02 0.17 -0.04 1.87 1.99 3fcmB1 LYS 8 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 3fcmB1 LYS 8 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3fcmB1 LYS 8 HG3 0.01 0.10 0.09 -0.04 1.46 1.62 3fcmB1 LYS 8 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.45 3fcmB1 LYS 8 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3fcmB1 LYS 8 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3fcmB1 LYS 8 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3fcmB1 ASN 9 H 0.05 0.47 -0.31 -0.55 8.53 8.19 3fcmB1 ASN 9 HA 0.02 0.13 0.68 -0.75 4.76 4.83 3fcmB1 ASN 9 HB2 0.04 0.04 0.02 -0.04 2.88 2.94 3fcmB1 ASN 9 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 3fcmB1 ASN 9 HD21 0.02 -0.14 -0.02 -0.04 7.03 6.84 3fcmB1 ASN 9 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 3fcmB1 TYR 10 H 0.14 0.20 -0.45 -0.55 8.29 7.62 3fcmB1 TYR 10 HA -0.02 -0.05 0.34 -0.75 4.56 4.07 3fcmB1 TYR 10 HB2 -0.05 0.11 0.15 -0.04 3.06 3.22 3fcmB1 TYR 10 HB3 -0.08 0.07 0.05 -0.04 2.98 2.97 3fcmB1 TYR 10 HD2 -0.09 0.02 -0.20 -0.04 7.15 6.84 3fcmB1 TYR 10 HE2 -0.11 -0.02 -0.32 -0.04 6.85 6.36 3fcmB1 ILE 11 H -0.82 0.11 0.11 -0.55 8.25 7.09 3fcmB1 ILE 11 HA -0.22 0.22 0.84 -0.75 4.18 4.26 3fcmB1 ILE 11 HB -0.29 -0.05 0.16 -0.04 1.89 1.67 3fcmB1 ILE 11 HG12 -0.11 0.03 -0.05 -0.04 1.49 1.32 3fcmB1 ILE 11 HG13 -0.16 0.12 -0.02 -0.04 1.21 1.11 3fcmB1 ILE 11 HG23 -0.13 0.02 -0.10 -0.04 0.93 0.67 3fcmB1 ILE 11 HD13 -0.08 -0.03 0.01 -0.04 0.88 0.75 3fcmB1 PRO 12 HA 0.09 -0.09 0.33 -0.51 4.44 4.26 3fcmB1 PRO 12 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.20 3fcmB1 PRO 12 HB3 0.02 -0.12 -0.14 -0.04 2.02 1.74 3fcmB1 PRO 12 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 3fcmB1 PRO 12 HG3 0.07 0.08 -0.13 -0.04 2.03 2.00 3fcmB1 PRO 12 HD2 -0.08 0.06 0.16 -0.04 3.68 3.79 3fcmB1 PRO 12 HD3 -0.08 0.53 0.19 -0.04 3.65 4.25 3fcmB1 PHE 13 H 0.17 -0.01 0.22 -0.55 8.34 8.17 3fcmB1 PHE 13 HA -0.10 0.23 0.67 -0.75 4.62 4.67 3fcmB1 PHE 13 HB2 -0.11 0.11 0.14 -0.04 3.15 3.25 3fcmB1 PHE 13 HB3 -0.07 -0.14 0.12 -0.04 3.06 2.93 3fcmB1 PHE 13 HD2 -0.09 -0.02 0.00 -0.04 7.28 7.13 3fcmB1 PHE 13 HE2 -0.05 0.02 0.02 -0.04 7.38 7.33 3fcmB1 PHE 13 HZ -0.03 0.05 -0.16 -0.04 7.32 7.14 3fcmB1 ASN 14 H 0.05 -0.03 0.09 -0.55 8.53 8.10 3fcmB1 ASN 14 HA -0.14 0.29 0.55 -0.75 4.76 4.70 3fcmB1 ASN 14 HB2 -0.05 -0.17 0.22 -0.04 2.88 2.84 3fcmB1 ASN 14 HB3 -0.12 0.26 -0.06 -0.04 2.79 2.82 3fcmB1 ASN 14 HD21 0.08 0.05 0.01 -0.04 7.03 7.13 3fcmB1 ASN 14 HD22 0.09 0.12 -0.00 -0.04 7.74 7.90 3fcmB1 GLU 15 H -0.04 0.24 0.16 -0.55 8.60 8.42 3fcmB1 GLU 15 HA -0.02 0.13 0.41 -0.75 4.29 4.06 3fcmB1 GLU 15 HB2 -0.03 0.03 0.20 -0.04 2.09 2.25 3fcmB1 GLU 15 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 3fcmB1 GLU 15 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 3fcmB1 GLU 15 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 3fcmB1 GLN 16 H -0.00 0.14 -0.03 -0.55 8.47 8.02 3fcmB1 GLN 16 HA 0.01 0.10 0.42 -0.75 4.36 4.13 3fcmB1 GLN 16 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 3fcmB1 GLN 16 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 3fcmB1 GLN 16 HG2 0.03 -0.03 0.03 -0.04 2.40 2.38 3fcmB1 GLN 16 HG3 -0.01 0.07 0.01 -0.04 2.39 2.42 3fcmB1 GLN 16 HE21 0.01 0.49 0.10 -0.04 6.97 7.53 3fcmB1 GLN 16 HE22 0.03 -0.15 -0.16 -0.04 7.69 7.37 3fcmB1 GLU 17 H 0.03 0.05 -0.27 -0.55 8.60 7.86 3fcmB1 GLU 17 HA 0.01 0.14 0.45 -0.75 4.29 4.13 3fcmB1 GLU 17 HB2 0.09 -0.10 0.18 -0.04 2.09 2.21 3fcmB1 GLU 17 HB3 0.15 0.09 0.09 -0.04 1.99 2.28 3fcmB1 GLU 17 HG2 0.02 0.26 0.13 -0.04 2.34 2.71 3fcmB1 GLU 17 HG3 0.08 -0.07 0.11 -0.04 2.34 2.42 3fcmB1 GLU 18 H 0.01 0.34 -0.21 -0.55 8.60 8.20 3fcmB1 GLU 18 HA 0.01 0.09 0.44 -0.75 4.29 4.08 3fcmB1 GLU 18 HB2 -0.00 0.12 0.26 -0.04 2.09 2.43 3fcmB1 GLU 18 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 3fcmB1 GLU 18 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 3fcmB1 GLU 18 HG3 -0.02 -0.09 -0.11 -0.04 2.34 2.07 3fcmB1 ARG 19 H 0.02 0.60 -0.00 -0.55 8.46 8.52 3fcmB1 ARG 19 HA 0.03 0.06 0.51 -0.75 4.34 4.19 3fcmB1 ARG 19 HB2 0.03 0.07 0.17 -0.04 1.90 2.13 3fcmB1 ARG 19 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 3fcmB1 ARG 19 HG2 0.01 0.13 0.07 -0.04 1.67 1.84 3fcmB1 ARG 19 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.60 3fcmB1 ARG 19 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 3fcmB1 ARG 19 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 3fcmB1 ASP 20 H 0.04 0.65 0.02 -0.55 8.40 8.55 3fcmB1 ASP 20 HA 0.13 0.01 0.40 -0.75 4.63 4.41 3fcmB1 ASP 20 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 3fcmB1 ASP 20 HB3 0.10 -0.06 -0.14 -0.04 2.70 2.56 3fcmB1 LYS 21 H -0.01 0.66 -0.24 -0.55 8.42 8.27 3fcmB1 LYS 21 HA -0.23 -0.02 0.37 -0.75 4.32 3.68 3fcmB1 LYS 21 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 3fcmB1 LYS 21 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 3fcmB1 LYS 21 HG2 0.03 -0.10 -0.18 -0.04 1.46 1.17 3fcmB1 LYS 21 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 3fcmB1 LYS 21 HD2 0.09 0.02 -0.04 -0.04 1.69 1.72 3fcmB1 LYS 21 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.58 3fcmB1 LYS 21 HE2 0.04 -0.17 0.02 -0.04 2.99 2.83 3fcmB1 LYS 21 HE3 0.07 0.23 0.05 -0.04 2.99 3.29 3fcmB1 GLU 22 H 0.05 0.38 -0.35 -0.55 8.60 8.14 3fcmB1 GLU 22 HA 0.06 0.02 0.40 -0.75 4.29 4.02 3fcmB1 GLU 22 HB2 0.04 0.14 0.19 -0.04 2.09 2.42 3fcmB1 GLU 22 HB3 0.05 0.18 0.15 -0.04 1.99 2.33 3fcmB1 GLU 22 HG2 0.04 -0.05 -0.07 -0.04 2.34 2.21 3fcmB1 GLU 22 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3fcmB1 LEU 23 H 0.13 0.38 -0.26 -0.55 8.37 8.08 3fcmB1 LEU 23 HA 0.09 0.01 0.45 -0.75 4.35 4.14 3fcmB1 LEU 23 HB2 0.10 0.03 0.09 -0.04 1.64 1.82 3fcmB1 LEU 23 HB3 0.20 0.13 0.10 -0.04 1.64 2.03 3fcmB1 LEU 23 HG 0.07 -0.03 0.01 -0.04 1.64 1.65 3fcmB1 LEU 23 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 3fcmB1 LEU 23 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.64 3fcmB1 PHE 24 H 0.43 0.53 -0.20 -0.55 8.34 8.55 3fcmB1 PHE 24 HA 0.06 -0.04 0.34 -0.75 4.62 4.23 3fcmB1 PHE 24 HB2 0.04 0.24 0.22 -0.04 3.15 3.61 3fcmB1 PHE 24 HB3 0.04 -0.05 -0.08 -0.04 3.06 2.94 3fcmB1 PHE 24 HD2 0.04 0.14 -0.04 -0.04 7.28 7.37 3fcmB1 PHE 24 HE2 0.01 -0.02 -0.31 -0.04 7.38 7.02 3fcmB1 PHE 24 HZ -0.01 0.10 -0.32 -0.04 7.32 7.05 3fcmB1 LEU 25 H 0.18 0.61 -0.15 -0.55 8.37 8.46 3fcmB1 LEU 25 HA 0.10 -0.01 0.41 -0.75 4.35 4.09 3fcmB1 LEU 25 HB2 0.07 0.11 0.12 -0.04 1.64 1.90 3fcmB1 LEU 25 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 3fcmB1 LEU 25 HG 0.10 0.23 0.05 -0.04 1.64 1.99 3fcmB1 LEU 25 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 3fcmB1 LEU 25 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3fcmB1 ARG 26 H 0.07 0.51 -0.18 -0.55 8.46 8.31 3fcmB1 ARG 26 HA -0.00 0.01 0.39 -0.75 4.34 3.98 3fcmB1 ARG 26 HB2 0.04 0.14 0.20 -0.04 1.90 2.25 3fcmB1 ARG 26 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.68 3fcmB1 ARG 26 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.62 3fcmB1 ARG 26 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 3fcmB1 ARG 26 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 3fcmB1 ARG 26 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3fcmB1 CYS 27 H 0.07 0.53 -0.27 -0.55 8.50 8.28 3fcmB1 CYS 27 HA 0.05 -0.02 0.37 -0.75 4.58 4.23 3fcmB1 CYS 27 HB2 0.07 0.20 0.17 -0.04 2.97 3.36 3fcmB1 CYS 27 HB3 0.23 -0.07 -0.06 -0.04 2.97 3.02 3fcmB1 LEU 28 H 0.09 0.56 -0.05 -0.55 8.37 8.42 3fcmB1 LEU 28 HA 0.11 -0.00 0.38 -0.75 4.35 4.08 3fcmB1 LEU 28 HB2 0.06 0.11 0.16 -0.04 1.64 1.94 3fcmB1 LEU 28 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.58 3fcmB1 LEU 28 HG 0.12 0.12 0.03 -0.04 1.64 1.86 3fcmB1 LEU 28 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 3fcmB1 LEU 28 HD23 0.10 -0.03 0.00 -0.04 0.89 0.92 3fcmB1 ASN 29 H 0.01 0.54 -0.30 -0.55 8.53 8.23 3fcmB1 ASN 29 HA -0.00 -0.01 0.45 -0.75 4.76 4.44 3fcmB1 ASN 29 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 3fcmB1 ASN 29 HB3 -0.04 0.09 0.14 -0.04 2.79 2.94 3fcmB1 ASN 29 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 3fcmB1 ASN 29 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 3fcmB1 ASP 30 H -0.17 0.53 -0.08 -0.55 8.40 8.13 3fcmB1 ASP 30 HA -0.20 0.10 0.75 -0.75 4.63 4.53 3fcmB1 ASP 30 HB2 -0.93 0.01 0.03 -0.04 2.71 1.78 3fcmB1 ASP 30 HB3 -0.62 -0.10 0.09 -0.04 2.70 2.03 3fcmB1 PHE 31 H -0.04 0.65 -0.09 -0.55 8.34 8.31 3fcmB1 PHE 31 HA 0.01 0.12 1.01 -0.75 4.62 5.00 3fcmB1 PHE 31 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.09 3fcmB1 PHE 31 HB3 -0.07 -0.10 -0.02 -0.04 3.06 2.83 3fcmB1 PHE 31 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.24 3fcmB1 PHE 31 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.27 3fcmB1 PHE 31 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 3fcmB1 HIS 32 H 0.17 0.15 0.12 -0.55 8.41 8.31 3fcmB1 HIS 32 HA 0.09 0.20 0.51 -0.75 4.63 4.68 3fcmB1 HIS 32 HB2 0.06 -0.01 0.14 -0.04 3.26 3.41 3fcmB1 HIS 32 HB3 0.06 0.05 0.09 -0.04 3.20 3.36 3fcmB1 HIS 32 HD2 0.08 0.05 0.06 -0.04 6.97 7.11 3fcmB1 HIS 32 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 3fcmB1 ASP 33 H -0.20 0.12 -0.32 -0.55 8.40 7.46 3fcmB1 ASP 33 HA 0.00 0.12 0.89 -0.75 4.63 4.89 3fcmB1 ASP 33 HB2 -0.16 0.11 -0.09 -0.04 2.71 2.53 3fcmB1 ASP 33 HB3 -0.46 0.03 0.07 -0.04 2.70 2.31 3fcmB1 ILE 34 H 0.07 0.20 0.10 -0.55 8.25 8.07 3fcmB1 ILE 34 HA -0.03 0.39 0.96 -0.75 4.18 4.75 3fcmB1 ILE 34 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3fcmB1 ILE 34 HG12 0.21 0.06 -0.04 -0.04 1.49 1.67 3fcmB1 ILE 34 HG13 0.14 -0.06 -0.21 -0.04 1.21 1.04 3fcmB1 ILE 34 HG23 0.14 0.04 -0.25 -0.04 0.93 0.82 3fcmB1 ILE 34 HD13 0.15 0.01 -0.04 -0.04 0.88 0.95 3fcmB1 LEU 35 H -0.02 0.02 0.03 -0.55 8.37 7.85 3fcmB1 LEU 35 HA -0.10 0.18 0.76 -0.75 4.35 4.43 3fcmB1 LEU 35 HB2 -0.06 0.00 0.15 -0.04 1.64 1.68 3fcmB1 LEU 35 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 3fcmB1 LEU 35 HG -0.24 -0.06 -0.11 -0.04 1.64 1.19 3fcmB1 LEU 35 HD13 -0.70 0.03 -0.05 -0.04 0.93 0.17 3fcmB1 LEU 35 HD23 -0.17 0.02 -0.07 -0.04 0.89 0.63 3fcmB1 THR 36 H -0.07 0.09 -0.04 -0.55 8.28 7.72 3fcmB1 THR 36 HA -0.14 0.24 1.10 -0.75 4.39 4.84 3fcmB1 THR 36 HB -0.11 0.05 0.08 -0.04 4.32 4.30 3fcmB1 THR 36 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.95 3fcmB1 ARG 37 H -0.23 0.19 0.08 -0.55 8.46 7.95 3fcmB1 ARG 37 HA -0.45 0.26 0.33 -0.75 4.34 3.72 3fcmB1 ARG 37 HB2 -0.22 -0.01 0.01 -0.04 1.90 1.64 3fcmB1 ARG 37 HB3 -0.23 0.09 0.06 -0.04 1.80 1.67 3fcmB1 ARG 37 HG2 -0.66 0.08 -0.07 -0.04 1.67 0.98 3fcmB1 ARG 37 HG3 -0.42 -0.13 0.02 -0.04 1.67 1.10 3fcmB1 ARG 37 HD2 -0.29 0.01 -0.02 -0.04 3.22 2.88 3fcmB1 ARG 37 HD3 -0.43 0.06 -0.04 -0.04 3.22 2.77 3fcmB1 ASP 38 H -0.11 -0.09 -0.74 -0.55 8.40 6.91 3fcmB1 ASP 38 HA -0.07 0.12 0.42 -0.75 4.63 4.36 3fcmB1 ASP 38 HB2 -0.06 -0.07 -0.03 -0.04 2.71 2.50 3fcmB1 ASP 38 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.64 3fcmB1 ASN 39 H -0.07 0.31 -0.27 -0.55 8.53 7.96 3fcmB1 ASN 39 HA -0.16 0.04 0.63 -0.75 4.76 4.52 3fcmB1 ASN 39 HB2 -0.15 0.05 0.23 -0.04 2.88 2.97 3fcmB1 ASN 39 HB3 -0.03 0.13 0.26 -0.04 2.79 3.11 3fcmB1 ASN 39 HD21 -1.29 -0.09 0.06 -0.04 7.03 5.67 3fcmB1 ASN 39 HD22 -0.27 0.55 0.32 -0.04 7.74 8.30 3fcmB1 THR 40 H -0.10 0.24 0.10 -0.55 8.28 7.98 3fcmB1 THR 40 HA -0.11 0.17 0.32 -0.75 4.39 4.01 3fcmB1 THR 40 HB -0.08 -0.00 0.11 -0.04 4.32 4.31 3fcmB1 THR 40 HG23 -0.07 0.05 0.02 -0.04 1.22 1.17 3fcmB1 ILE 41 H -0.22 -0.04 -0.45 -0.55 8.25 6.99 3fcmB1 ILE 41 HA -0.04 0.25 0.90 -0.75 4.18 4.53 3fcmB1 ILE 41 HB -0.39 -0.01 0.05 -0.04 1.89 1.49 3fcmB1 ILE 41 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 3fcmB1 ILE 41 HG13 -0.07 -0.11 -0.18 -0.04 1.21 0.81 3fcmB1 ILE 41 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.85 3fcmB1 ILE 41 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 3fcmB1 ALA 42 H -0.28 0.19 0.00 -0.55 8.40 7.77 3fcmB1 ALA 42 HA -0.20 0.42 0.62 -0.75 4.34 4.43 3fcmB1 ALA 42 HB3 -0.11 -0.00 -0.10 -0.04 1.41 1.16 3fcmB1 HIS 43 H -0.26 0.49 0.31 -0.55 8.41 8.40 3fcmB1 HIS 43 HA -0.07 0.08 0.58 -0.75 4.63 4.47 3fcmB1 HIS 43 HB2 -0.04 -0.03 -0.20 -0.04 3.26 2.96 3fcmB1 HIS 43 HB3 -0.07 0.11 -0.02 -0.04 3.20 3.17 3fcmB1 HIS 43 HD2 -0.07 -0.01 -0.26 -0.04 6.97 6.58 3fcmB1 HIS 43 HE1 -0.25 0.04 -0.16 -0.04 7.75 7.34 3fcmB1 LEU 44 H 0.02 0.68 0.36 -0.55 8.37 8.89 3fcmB1 LEU 44 HA -0.05 0.23 0.65 -0.75 4.35 4.42 3fcmB1 LEU 44 HB2 -0.05 -0.07 0.24 -0.04 1.64 1.71 3fcmB1 LEU 44 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 3fcmB1 LEU 44 HG 0.03 -0.01 0.10 -0.04 1.64 1.71 3fcmB1 LEU 44 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 3fcmB1 LEU 44 HD23 0.12 0.06 0.09 -0.04 0.89 1.12 3fcmB1 THR 45 H -0.04 0.58 0.31 -0.55 8.28 8.58 3fcmB1 THR 45 HA -0.17 0.11 0.84 -0.75 4.39 4.42 3fcmB1 THR 45 HB -0.25 0.05 -0.10 -0.04 4.32 3.99 3fcmB1 THR 45 HG23 -0.86 0.00 -0.33 -0.04 1.22 -0.00 3fcmB1 SER 46 H -0.11 0.60 0.35 -0.55 8.46 8.75 3fcmB1 SER 46 HA 0.01 0.31 1.10 -0.75 4.49 5.15 3fcmB1 SER 46 HB2 0.02 -0.09 -0.09 -0.04 3.95 3.75 3fcmB1 SER 46 HB3 -0.04 -0.05 -0.08 -0.04 3.93 3.72 3fcmB1 SER 47 H -0.10 0.51 0.42 -0.55 8.46 8.75 3fcmB1 SER 47 HA -0.38 0.24 1.12 -0.75 4.49 4.72 3fcmB1 SER 47 HB2 -1.07 -0.12 -0.13 -0.04 3.95 2.58 3fcmB1 SER 47 HB3 -1.85 0.12 -0.01 -0.04 3.93 2.15 3fcmB1 ALA 48 H -0.17 0.66 0.26 -0.55 8.40 8.60 3fcmB1 ALA 48 HA 0.10 0.17 1.11 -0.75 4.34 4.96 3fcmB1 ALA 48 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 3fcmB1 PHE 49 H 0.24 0.64 0.16 -0.55 8.34 8.82 3fcmB1 PHE 49 HA -0.09 0.12 0.64 -0.75 4.62 4.53 3fcmB1 PHE 49 HB2 0.16 -0.06 -0.05 -0.04 3.15 3.16 3fcmB1 PHE 49 HB3 -0.09 -0.02 0.07 -0.04 3.06 2.99 3fcmB1 PHE 49 HD2 -0.95 0.01 -0.06 -0.04 7.28 6.25 3fcmB1 PHE 49 HE2 -0.34 0.05 -0.11 -0.04 7.38 6.94 3fcmB1 PHE 49 HZ -0.39 0.02 -0.23 -0.04 7.32 6.68 3fcmB1 ALA 50 H 0.21 0.44 -0.21 -0.55 8.40 8.30 3fcmB1 ALA 50 HA -0.04 0.32 0.67 -0.75 4.34 4.54 3fcmB1 ALA 50 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 3fcmB1 VAL 51 H -0.10 0.66 0.49 -0.55 8.24 8.74 3fcmB1 VAL 51 HA 0.21 0.35 1.09 -0.75 4.13 5.02 3fcmB1 VAL 51 HB -0.11 -0.11 0.15 -0.04 2.12 2.02 3fcmB1 VAL 51 HG13 -0.83 0.06 -0.20 -0.04 0.97 -0.04 3fcmB1 VAL 51 HG23 -0.21 0.03 -0.13 -0.04 0.95 0.60 3fcmB1 ASN 52 H -0.10 0.08 0.23 -0.55 8.53 8.18 3fcmB1 ASN 52 HA -0.16 0.42 0.85 -0.75 4.76 5.12 3fcmB1 ASN 52 HB2 -0.61 -0.07 0.21 -0.04 2.88 2.37 3fcmB1 ASN 52 HB3 -1.38 0.14 0.03 -0.04 2.79 1.53 3fcmB1 ASN 52 HD21 -0.33 0.03 -0.00 -0.04 7.03 6.68 3fcmB1 ASN 52 HD22 -0.45 0.12 0.03 -0.04 7.74 7.40 3fcmB1 LYS 53 H -0.21 0.14 0.21 -0.55 8.42 8.02 3fcmB1 LYS 53 HA -0.09 0.16 0.41 -0.75 4.32 4.05 3fcmB1 LYS 53 HB2 -0.13 -0.08 0.16 -0.04 1.87 1.78 3fcmB1 LYS 53 HB3 -0.08 0.08 0.05 -0.04 1.79 1.80 3fcmB1 LYS 53 HG2 -0.06 0.08 0.04 -0.04 1.46 1.47 3fcmB1 LYS 53 HG3 -0.11 -0.06 0.15 -0.04 1.46 1.40 3fcmB1 LYS 53 HD2 -0.08 -0.02 0.06 -0.04 1.69 1.60 3fcmB1 LYS 53 HD3 -0.06 0.05 0.02 -0.04 1.68 1.66 3fcmB1 LYS 53 HE2 -0.04 0.06 -0.00 -0.04 2.99 2.97 3fcmB1 LYS 53 HE3 -0.05 -0.11 0.05 -0.04 2.99 2.83 3fcmB1 GLU 54 H -0.19 0.01 -0.06 -0.55 8.60 7.82 3fcmB1 GLU 54 HA -0.09 0.16 0.38 -0.75 4.29 3.99 3fcmB1 GLU 54 HB2 -0.18 -0.12 -0.04 -0.04 2.09 1.70 3fcmB1 GLU 54 HB3 -0.11 0.09 0.06 -0.04 1.99 2.00 3fcmB1 GLU 54 HG2 -0.18 -0.11 0.08 -0.04 2.34 2.09 3fcmB1 GLU 54 HG3 -0.14 0.05 0.02 -0.04 2.34 2.23 3fcmB1 ARG 55 H -0.17 0.10 -0.72 -0.55 8.46 7.12 3fcmB1 ARG 55 HA -0.11 0.02 0.27 -0.75 4.34 3.77 3fcmB1 ARG 55 HB2 0.01 0.21 0.20 -0.04 1.90 2.29 3fcmB1 ARG 55 HB3 0.09 -0.03 0.14 -0.04 1.80 1.97 3fcmB1 ARG 55 HG2 -0.07 0.14 -0.15 -0.04 1.67 1.55 3fcmB1 ARG 55 HG3 -0.03 0.05 -0.26 -0.04 1.67 1.39 3fcmB1 ARG 55 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 3fcmB1 ARG 55 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.06 3fcmB1 ASN 56 H -0.32 -0.16 -0.12 -0.55 8.53 7.38 3fcmB1 ASN 56 HA -0.33 0.23 0.67 -0.75 4.76 4.57 3fcmB1 ASN 56 HB2 -0.28 -0.14 -0.01 -0.04 2.88 2.42 3fcmB1 ASN 56 HB3 -0.25 0.01 -0.12 -0.04 2.79 2.39 3fcmB1 ASN 56 HD21 -0.10 0.05 -0.03 -0.04 7.03 6.90 3fcmB1 ASN 56 HD22 -0.16 -0.07 -0.04 -0.04 7.74 7.43 3fcmB1 LYS 57 H -0.44 -0.12 0.08 -0.55 8.42 7.38 3fcmB1 LYS 57 HA -0.35 0.29 0.96 -0.75 4.32 4.47 3fcmB1 LYS 57 HB2 -0.05 -0.08 -0.16 -0.04 1.87 1.53 3fcmB1 LYS 57 HB3 0.24 0.06 -0.37 -0.04 1.79 1.69 3fcmB1 LYS 57 HG2 -0.15 0.09 -0.47 -0.04 1.46 0.89 3fcmB1 LYS 57 HG3 -0.29 -0.23 -0.39 -0.04 1.46 0.51 3fcmB1 LYS 57 HD2 -0.48 -0.07 -0.14 -0.04 1.69 0.95 3fcmB1 LYS 57 HD3 -0.00 0.18 -0.30 -0.04 1.68 1.52 3fcmB1 LYS 57 HE2 -0.16 0.08 -0.07 -0.04 2.99 2.80 3fcmB1 LYS 57 HE3 -0.12 0.03 -0.13 -0.04 2.99 2.73 3fcmB1 PHE 58 H 0.32 0.71 0.19 -0.55 8.34 9.00 3fcmB1 PHE 58 HA 0.34 0.31 0.89 -0.75 4.62 5.41 3fcmB1 PHE 58 HB2 0.66 -0.06 -0.09 -0.04 3.15 3.62 3fcmB1 PHE 58 HB3 0.18 0.01 0.14 -0.04 3.06 3.35 3fcmB1 PHE 58 HD2 0.16 0.07 -0.10 -0.04 7.28 7.37 3fcmB1 PHE 58 HE2 0.15 0.03 0.09 -0.04 7.38 7.61 3fcmB1 PHE 58 HZ 0.56 -0.05 0.00 -0.04 7.32 7.79 3fcmB1 LEU 59 H 0.23 0.69 0.16 -0.55 8.37 8.90 3fcmB1 LEU 59 HA -0.44 0.12 0.42 -0.75 4.35 3.70 3fcmB1 LEU 59 HB2 -1.64 -0.05 -0.07 -0.04 1.64 -0.16 3fcmB1 LEU 59 HB3 -0.29 -0.03 0.08 -0.04 1.64 1.35 3fcmB1 LEU 59 HG -0.29 0.06 -0.01 -0.04 1.64 1.36 3fcmB1 LEU 59 HD13 -0.96 0.02 0.00 -0.04 0.93 -0.05 3fcmB1 LEU 59 HD23 -0.49 -0.02 -0.10 -0.04 0.89 0.24 3fcmB1 ILE 61 HA 0.31 -0.02 0.46 -0.75 4.18 4.18 3fcmB1 ILE 61 HB 0.07 0.07 0.07 -0.04 1.89 2.07 3fcmB1 ILE 61 HG12 0.06 -0.07 -0.38 -0.04 1.49 1.06 3fcmB1 ILE 61 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.17 3fcmB1 ILE 61 HG23 0.08 -0.03 -0.10 -0.04 0.93 0.84 3fcmB1 ILE 61 HD13 0.15 0.02 -0.02 -0.04 0.88 1.00 3fcmB1 HIS 62 H -0.12 0.78 0.22 -0.55 8.41 8.74 3fcmB1 HIS 62 HA -0.99 0.14 0.74 -0.75 4.63 3.76 3fcmB1 HIS 62 HB2 -2.56 -0.06 -0.09 -0.04 3.26 0.52 3fcmB1 HIS 62 HB3 -0.62 -0.11 -0.19 -0.04 3.20 2.24 3fcmB1 HIS 62 HD2 -1.66 -0.04 -0.27 -0.04 6.97 4.95 3fcmB1 HIS 62 HE1 -0.15 -0.12 -0.11 -0.04 7.75 7.32 3fcmB1 HIS 63 H -0.31 0.45 0.35 -0.55 8.41 8.36 3fcmB1 HIS 63 HA -0.16 -0.01 0.45 -0.75 4.63 4.16 3fcmB1 HIS 63 HB2 -0.08 -0.01 0.13 -0.04 3.26 3.26 3fcmB1 HIS 63 HB3 -0.16 -0.01 0.16 -0.04 3.20 3.15 3fcmB1 HIS 63 HD2 -0.03 0.01 0.15 -0.04 6.97 7.06 3fcmB1 HIS 63 HE1 0.18 -0.11 0.02 -0.04 7.75 7.79 3fcmB1 ASN 64 H -0.42 0.11 0.25 -0.55 8.53 7.93 3fcmB1 ASN 64 HA -0.29 0.11 0.47 -0.75 4.76 4.30 3fcmB1 ASN 64 HB2 -0.18 0.16 0.14 -0.04 2.88 2.96 3fcmB1 ASN 64 HB3 -0.31 -0.05 0.01 -0.04 2.79 2.40 3fcmB1 ASN 64 HD21 -0.07 -0.06 0.00 -0.04 7.03 6.87 3fcmB1 ASN 64 HD22 -0.07 0.18 -0.00 -0.04 7.74 7.80 3fcmB1 ILE 65 H -0.24 0.13 0.07 -0.55 8.25 7.66 3fcmB1 ILE 65 HA -0.24 -0.03 0.39 -0.75 4.18 3.55 3fcmB1 ILE 65 HB -0.47 0.23 0.19 -0.04 1.89 1.80 3fcmB1 ILE 65 HG12 -0.29 -0.07 -0.47 -0.04 1.49 0.62 3fcmB1 ILE 65 HG13 -0.18 0.00 -0.10 -0.04 1.21 0.89 3fcmB1 ILE 65 HG23 -0.50 -0.02 -0.07 -0.04 0.93 0.29 3fcmB1 ILE 65 HD13 -0.15 -0.01 0.01 -0.04 0.88 0.70 3fcmB1 TYR 66 H -0.29 0.74 -0.32 -0.55 8.29 7.87 3fcmB1 TYR 66 HA -0.06 0.09 0.84 -0.75 4.56 4.68 3fcmB1 TYR 66 HB2 0.18 0.07 0.06 -0.04 3.06 3.32 3fcmB1 TYR 66 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.82 3fcmB1 TYR 66 HD2 0.18 0.03 0.00 -0.04 7.15 7.33 3fcmB1 TYR 66 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3fcmB1 ASN 67 H 0.13 0.12 0.07 -0.55 8.53 8.29 3fcmB1 ASN 67 HA 0.19 0.19 0.51 -0.75 4.76 4.90 3fcmB1 ASN 67 HB2 0.11 -0.01 0.08 -0.04 2.88 3.01 3fcmB1 ASN 67 HB3 0.11 -0.04 0.18 -0.04 2.79 3.00 3fcmB1 ASN 67 HD21 0.10 0.00 0.05 -0.04 7.03 7.14 3fcmB1 ASN 67 HD22 0.09 -0.05 0.07 -0.04 7.74 7.81 3fcmB1 SER 68 H -0.18 0.59 -0.39 -0.55 8.46 7.94 3fcmB1 SER 68 HA 0.15 0.28 0.95 -0.75 4.49 5.12 3fcmB1 SER 68 HB2 0.03 -0.01 -0.21 -0.04 3.95 3.72 3fcmB1 SER 68 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 3fcmB1 TRP 69 H 0.38 0.20 0.24 -0.55 7.97 8.25 3fcmB1 TRP 69 HA 0.08 0.31 0.97 -0.75 4.62 5.22 3fcmB1 TRP 69 HB2 0.03 -0.09 -0.11 -0.04 3.23 3.01 3fcmB1 TRP 69 HB3 -0.04 0.08 -0.08 -0.04 3.23 3.14 3fcmB1 TRP 69 HD1 0.25 0.30 -0.02 -0.04 7.22 7.71 3fcmB1 TRP 69 HE1 0.21 -0.01 -0.10 -0.04 10.20 10.25 3fcmB1 TRP 69 HE3 0.01 0.21 -0.31 -0.04 7.59 7.45 3fcmB1 TRP 69 HZ2 -0.07 -0.02 -0.10 -0.04 7.44 7.21 3fcmB1 TRP 69 HZ3 0.00 -0.12 -0.33 -0.04 7.13 6.64 3fcmB1 TRP 69 HH2 -0.02 -0.00 -0.17 -0.04 7.19 6.96 3fcmB1 ALA 70 H 0.22 0.81 0.30 -0.55 8.40 9.18 3fcmB1 ALA 70 HA -0.04 -0.05 0.57 -0.75 4.34 4.06 3fcmB1 ALA 70 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.48 3fcmB1 TRP 71 H 0.07 -0.04 0.10 -0.55 7.97 7.56 3fcmB1 TRP 71 HA -0.02 0.22 0.57 -0.75 4.62 4.63 3fcmB1 TRP 71 HB2 0.34 0.12 0.23 -0.04 3.23 3.87 3fcmB1 TRP 71 HB3 0.20 -0.06 0.11 -0.04 3.23 3.44 3fcmB1 TRP 71 HD1 0.14 0.01 -0.13 -0.04 7.22 7.20 3fcmB1 TRP 71 HE1 0.11 -0.01 -0.16 -0.04 10.20 10.10 3fcmB1 TRP 71 HE3 0.47 0.04 -0.18 -0.04 7.59 7.88 3fcmB1 TRP 71 HZ2 0.07 -0.00 -0.19 -0.04 7.44 7.27 3fcmB1 TRP 71 HZ3 0.13 -0.04 -0.22 -0.04 7.13 6.96 3fcmB1 TRP 71 HH2 0.05 -0.03 -0.24 -0.04 7.19 6.93 3fcmB1 THR 72 H 0.24 0.13 0.31 -0.55 8.28 8.41 3fcmB1 THR 72 HA 0.09 0.25 0.83 -0.75 4.39 4.82 3fcmB1 THR 72 HB 0.02 0.01 -0.05 -0.04 4.32 4.25 3fcmB1 THR 72 HG23 0.07 0.05 -0.02 -0.04 1.22 1.28 3fcmB1 GLY 73 H -0.04 0.35 0.21 -0.55 8.43 8.40 3fcmB1 GLY 73 HA2 -0.14 0.00 0.45 -0.51 4.01 3.81 3fcmB1 GLY 73 HA3 -0.28 0.06 0.57 -0.51 4.01 3.84 3fcmB1 GLY 74 H -0.12 0.51 0.35 -0.55 8.43 8.63 3fcmB1 GLY 74 HA2 -0.05 0.10 0.47 -0.51 4.01 4.01 3fcmB1 GLY 74 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 3fcmB1 HIS 75 H 0.15 0.16 0.13 -0.55 8.41 8.30 3fcmB1 HIS 75 HA -0.15 0.14 0.59 -0.75 4.63 4.47 3fcmB1 HIS 75 HB2 -0.10 0.03 0.09 -0.04 3.26 3.24 3fcmB1 HIS 75 HB3 -0.17 -0.13 0.01 -0.04 3.20 2.87 3fcmB1 HIS 75 HD2 -0.42 -0.00 -0.11 -0.04 6.97 6.39 3fcmB1 HIS 75 HE1 0.22 0.05 -0.06 -0.04 7.75 7.91 3fcmB1 SER 76 H -0.06 0.56 0.28 -0.55 8.46 8.70 3fcmB1 SER 76 HA -0.06 0.07 0.37 -0.75 4.49 4.11 3fcmB1 SER 76 HB2 -0.08 -0.01 0.00 -0.04 3.95 3.82 3fcmB1 SER 76 HB3 -0.09 0.14 0.21 -0.04 3.93 4.15 3fcmB1 ASP 77 H -0.06 0.12 -0.10 -0.55 8.40 7.82 3fcmB1 ASP 77 HA -0.10 -0.09 0.35 -0.75 4.63 4.03 3fcmB1 ASP 77 HB2 -0.05 0.20 -0.20 -0.04 2.71 2.62 3fcmB1 ASP 77 HB3 -0.07 -0.02 0.16 -0.04 2.70 2.73 3fcmB1 ASN 78 H -0.10 0.32 -0.24 -0.55 8.53 7.97 3fcmB1 ASN 78 HA -0.09 -0.09 0.13 -0.75 4.76 3.96 3fcmB1 ASN 78 HB2 -0.06 -0.08 -0.45 -0.04 2.88 2.25 3fcmB1 ASN 78 HB3 -0.05 0.14 0.17 -0.04 2.79 3.01 3fcmB1 ASN 78 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 3fcmB1 ASN 78 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 3fcmB1 GLU 79 H -0.09 0.37 -0.50 -0.55 8.60 7.84 3fcmB1 GLU 79 HA -0.05 0.10 0.81 -0.75 4.29 4.38 3fcmB1 GLU 79 HB2 -0.05 0.08 0.00 -0.04 2.09 2.08 3fcmB1 GLU 79 HB3 -0.07 0.23 0.16 -0.04 1.99 2.27 3fcmB1 GLU 79 HG2 -0.05 0.05 -0.06 -0.04 2.34 2.24 3fcmB1 GLU 79 HG3 -0.06 -0.03 -0.18 -0.04 2.34 2.03 3fcmB1 LYS 80 H -0.06 0.25 0.01 -0.55 8.42 8.07 3fcmB1 LYS 80 HA -0.26 0.03 0.31 -0.75 4.32 3.65 3fcmB1 LYS 80 HB2 0.03 0.03 0.03 -0.04 1.87 1.91 3fcmB1 LYS 80 HB3 0.10 -0.09 0.11 -0.04 1.79 1.87 3fcmB1 LYS 80 HG2 0.05 -0.01 0.04 -0.04 1.46 1.51 3fcmB1 LYS 80 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 3fcmB1 LYS 80 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 3fcmB1 LYS 80 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 3fcmB1 LYS 80 HE2 -0.00 -0.09 0.08 -0.04 2.99 2.93 3fcmB1 LYS 80 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 3fcmB1 ASP 81 H -0.04 0.10 -0.33 -0.55 8.40 7.58 3fcmB1 ASP 81 HA 0.00 0.15 0.62 -0.75 4.63 4.66 3fcmB1 ASP 81 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 3fcmB1 ASP 81 HB3 -0.05 0.01 0.16 -0.04 2.70 2.78 3fcmB1 GLN 82 H 0.01 0.34 0.21 -0.55 8.47 8.48 3fcmB1 GLN 82 HA -0.06 0.10 0.29 -0.75 4.36 3.94 3fcmB1 GLN 82 HB2 0.21 0.03 0.11 -0.04 2.15 2.46 3fcmB1 GLN 82 HB3 0.25 0.03 0.01 -0.04 2.02 2.27 3fcmB1 GLN 82 HG2 0.14 0.03 0.15 -0.04 2.40 2.68 3fcmB1 GLN 82 HG3 0.17 0.03 0.07 -0.04 2.39 2.62 3fcmB1 GLN 82 HE21 -0.14 0.10 -0.06 -0.04 6.97 6.83 3fcmB1 GLN 82 HE22 -0.11 0.13 -0.11 -0.04 7.69 7.57 3fcmB1 LEU 83 H -0.36 0.16 -0.21 -0.55 8.37 7.41 3fcmB1 LEU 83 HA -1.19 0.08 0.38 -0.75 4.35 2.87 3fcmB1 LEU 83 HB2 -0.63 0.15 0.06 -0.04 1.64 1.18 3fcmB1 LEU 83 HB3 -0.26 -0.04 0.07 -0.04 1.64 1.37 3fcmB1 LEU 83 HG -0.17 -0.03 -0.34 -0.04 1.64 1.06 3fcmB1 LEU 83 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 3fcmB1 LEU 83 HD23 -0.05 0.03 0.01 -0.04 0.89 0.84 3fcmB1 LYS 84 H -0.17 0.13 -0.23 -0.55 8.42 7.60 3fcmB1 LYS 84 HA -0.09 0.06 0.34 -0.75 4.32 3.87 3fcmB1 LYS 84 HB2 -0.07 -0.05 0.09 -0.04 1.87 1.80 3fcmB1 LYS 84 HB3 -0.07 0.17 0.09 -0.04 1.79 1.93 3fcmB1 LYS 84 HG2 -0.05 0.02 -0.15 -0.04 1.46 1.25 3fcmB1 LYS 84 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 3fcmB1 LYS 84 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 3fcmB1 LYS 84 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 3fcmB1 LYS 84 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 3fcmB1 LYS 84 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3fcmB1 VAL 85 H -0.12 0.32 -0.37 -0.55 8.24 7.52 3fcmB1 VAL 85 HA -0.06 0.05 0.36 -0.75 4.13 3.73 3fcmB1 VAL 85 HB -0.08 0.11 0.07 -0.04 2.12 2.18 3fcmB1 VAL 85 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 3fcmB1 VAL 85 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 3fcmB1 ALA 86 H -0.14 0.46 -0.21 -0.55 8.40 7.96 3fcmB1 ALA 86 HA -0.05 0.01 0.22 -0.75 4.34 3.76 3fcmB1 ALA 86 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.31 3fcmB1 ILE 87 H -0.09 0.57 -0.17 -0.55 8.25 8.02 3fcmB1 ILE 87 HA -0.03 -0.00 0.27 -0.75 4.18 3.66 3fcmB1 ILE 87 HB -0.06 0.07 0.10 -0.04 1.89 1.97 3fcmB1 ILE 87 HG12 -0.07 0.10 -0.04 -0.04 1.49 1.43 3fcmB1 ILE 87 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.01 3fcmB1 ILE 87 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 3fcmB1 ILE 87 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.66 3fcmB1 LYS 88 H -0.05 0.56 -0.19 -0.55 8.42 8.19 3fcmB1 LYS 88 HA -0.02 0.01 0.35 -0.75 4.32 3.91 3fcmB1 LYS 88 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 3fcmB1 LYS 88 HB3 -0.04 0.09 0.13 -0.04 1.79 1.94 3fcmB1 LYS 88 HG2 -0.02 0.01 -0.24 -0.04 1.46 1.17 3fcmB1 LYS 88 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3fcmB1 LYS 88 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 3fcmB1 LYS 88 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.59 3fcmB1 LYS 88 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3fcmB1 LYS 88 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3fcmB1 GLU 89 H -0.03 0.55 -0.21 -0.55 8.60 8.36 3fcmB1 GLU 89 HA -0.01 0.03 0.36 -0.75 4.29 3.91 3fcmB1 GLU 89 HB2 -0.04 0.06 -0.02 -0.04 2.09 2.05 3fcmB1 GLU 89 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.80 3fcmB1 GLU 89 HG2 -0.03 0.21 -0.02 -0.04 2.34 2.46 3fcmB1 GLU 89 HG3 -0.04 -0.13 -0.37 -0.04 2.34 1.76 3fcmB1 LEU 90 H -0.02 0.55 -0.28 -0.55 8.37 8.08 3fcmB1 LEU 90 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 3fcmB1 LEU 90 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 3fcmB1 LEU 90 HB3 -0.01 0.18 0.13 -0.04 1.64 1.90 3fcmB1 LEU 90 HG -0.01 0.02 -0.33 -0.04 1.64 1.28 3fcmB1 LEU 90 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3fcmB1 LEU 90 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.68 3fcmB1 LYS 91 H -0.01 0.61 -0.13 -0.55 8.42 8.33 3fcmB1 LYS 91 HA -0.01 0.03 0.34 -0.75 4.32 3.92 3fcmB1 LYS 91 HB2 -0.01 0.03 0.14 -0.04 1.87 1.98 3fcmB1 LYS 91 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 3fcmB1 LYS 91 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.32 3fcmB1 LYS 91 HG3 -0.01 -0.06 -0.11 -0.04 1.46 1.24 3fcmB1 LYS 91 HD2 -0.00 0.13 -0.11 -0.04 1.69 1.67 3fcmB1 LYS 91 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.45 3fcmB1 LYS 91 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.81 3fcmB1 LYS 91 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 3fcmB1 GLU 92 H -0.01 0.53 -0.07 -0.55 8.60 8.51 3fcmB1 GLU 92 HA 0.00 0.02 0.34 -0.75 4.29 3.90 3fcmB1 GLU 92 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 3fcmB1 GLU 92 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 3fcmB1 GLU 92 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 3fcmB1 GLU 92 HG3 -0.01 0.20 0.08 -0.04 2.34 2.58 3fcmB1 GLU 93 H 0.01 0.58 -0.14 -0.55 8.60 8.49 3fcmB1 GLU 93 HA 0.02 0.10 0.59 -0.75 4.29 4.24 3fcmB1 GLU 93 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 3fcmB1 GLU 93 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 3fcmB1 GLU 93 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 3fcmB1 GLU 93 HG3 0.01 0.15 0.12 -0.04 2.34 2.59 3fcmB1 THR 94 H -0.00 0.47 -0.06 -0.55 8.28 8.14 3fcmB1 THR 94 HA 0.01 0.23 0.96 -0.75 4.39 4.83 3fcmB1 THR 94 HB -0.08 -0.09 0.07 -0.04 4.32 4.18 3fcmB1 THR 94 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 3fcmB1 GLY 95 H -0.00 0.62 0.01 -0.55 8.43 8.52 3fcmB1 GLY 95 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 3fcmB1 GLY 95 HA3 0.01 0.12 0.64 -0.51 4.01 4.26 3fcmB1 VAL 96 H -0.01 0.01 -0.45 -0.55 8.24 7.23 3fcmB1 VAL 96 HA 0.02 -0.04 0.28 -0.75 4.13 3.63 3fcmB1 VAL 96 HB -0.02 0.05 -0.10 -0.04 2.12 2.02 3fcmB1 VAL 96 HG13 0.02 -0.05 -0.29 -0.04 0.97 0.61 3fcmB1 VAL 96 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.74 3fcmB1 LYS 97 H 0.02 -0.07 0.17 -0.55 8.42 7.99 3fcmB1 LYS 97 HA 0.01 0.30 0.99 -0.75 4.32 4.87 3fcmB1 LYS 97 HB2 0.02 -0.11 0.13 -0.04 1.87 1.86 3fcmB1 LYS 97 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 3fcmB1 LYS 97 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 3fcmB1 LYS 97 HG3 0.01 0.19 -0.03 -0.04 1.46 1.59 3fcmB1 LYS 97 HD2 0.01 -0.07 0.03 -0.04 1.69 1.63 3fcmB1 LYS 97 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3fcmB1 LYS 97 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3fcmB1 LYS 97 HE3 0.01 0.14 0.03 -0.04 2.99 3.13 3fcmB1 ASN 98 H 0.02 -0.05 0.04 -0.55 8.53 8.00 3fcmB1 ASN 98 HA 0.01 0.37 1.10 -0.75 4.76 5.49 3fcmB1 ASN 98 HB2 0.02 -0.10 0.16 -0.04 2.88 2.92 3fcmB1 ASN 98 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 3fcmB1 ASN 98 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 3fcmB1 ASN 98 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.66 3fcmB1 PRO 99 HA 0.03 0.13 0.57 -0.51 4.44 4.67 3fcmB1 PRO 99 HB2 0.01 -0.00 -0.15 -0.04 2.28 2.10 3fcmB1 PRO 99 HB3 0.01 -0.02 -0.08 -0.04 2.02 1.89 3fcmB1 PRO 99 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.94 3fcmB1 PRO 99 HG3 -0.00 0.08 -0.12 -0.04 2.03 1.95 3fcmB1 PRO 99 HD2 0.00 0.35 -0.33 -0.04 3.68 3.66 3fcmB1 PRO 99 HD3 0.01 0.01 -0.44 -0.04 3.65 3.19 3fcmB1 THR 100 H 0.01 0.59 0.25 -0.55 8.28 8.58 3fcmB1 THR 100 HA -0.00 0.22 0.91 -0.75 4.39 4.77 3fcmB1 THR 100 HB -0.00 0.03 0.04 -0.04 4.32 4.35 3fcmB1 THR 100 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 3fcmB1 PRO 101 HA 0.01 0.07 0.61 -0.51 4.44 4.62 3fcmB1 PRO 101 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 3fcmB1 PRO 101 HB3 0.03 0.11 0.10 -0.04 2.02 2.22 3fcmB1 PRO 101 HG2 -0.02 0.01 0.01 -0.04 2.03 2.00 3fcmB1 PRO 101 HG3 -0.02 0.02 -0.02 -0.04 2.03 1.97 3fcmB1 PRO 101 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 3fcmB1 PRO 101 HD3 -0.01 0.24 0.09 -0.04 3.65 3.93 3fcmB1 LEU 102 H -0.01 0.60 0.37 -0.55 8.37 8.78 3fcmB1 LEU 102 HA -0.01 0.17 0.81 -0.75 4.35 4.56 3fcmB1 LEU 102 HB2 -0.09 -0.01 -0.02 -0.04 1.64 1.48 3fcmB1 LEU 102 HB3 -0.05 -0.01 0.09 -0.04 1.64 1.63 3fcmB1 LEU 102 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 3fcmB1 LEU 102 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.67 3fcmB1 LEU 102 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 3fcmB1 LEU 103 H 0.05 0.28 0.12 -0.55 8.37 8.27 3fcmB1 LEU 103 HA 0.06 0.11 0.68 -0.75 4.35 4.45 3fcmB1 LEU 103 HB2 0.06 0.05 -0.23 -0.04 1.64 1.48 3fcmB1 LEU 103 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 3fcmB1 LEU 103 HG 0.13 -0.24 0.07 -0.04 1.64 1.57 3fcmB1 LEU 103 HD13 0.09 0.01 0.09 -0.04 0.93 1.08 3fcmB1 LEU 103 HD23 0.24 0.04 -0.05 -0.04 0.89 1.08 3fcmB1 ASP 104 H 0.09 0.11 0.14 -0.55 8.40 8.20 3fcmB1 ASP 104 HA 0.11 0.23 0.98 -0.75 4.63 5.19 3fcmB1 ASP 104 HB2 0.06 -0.02 0.04 -0.04 2.71 2.76 3fcmB1 ASP 104 HB3 0.08 0.02 -0.00 -0.04 2.70 2.75 3fcmB1 LYS 105 H 0.15 0.02 0.04 -0.55 8.42 8.08 3fcmB1 LYS 105 HA 0.25 0.20 0.88 -0.75 4.32 4.90 3fcmB1 LYS 105 HB2 0.14 0.02 0.10 -0.04 1.87 2.10 3fcmB1 LYS 105 HB3 0.12 -0.02 0.02 -0.04 1.79 1.88 3fcmB1 LYS 105 HG2 0.11 -0.14 0.07 -0.04 1.46 1.46 3fcmB1 LYS 105 HG3 0.13 0.13 -0.09 -0.04 1.46 1.59 3fcmB1 LYS 105 HD2 0.09 0.08 -0.03 -0.04 1.69 1.79 3fcmB1 LYS 105 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 3fcmB1 LYS 105 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 3fcmB1 LYS 105 HE3 0.03 0.03 -0.01 -0.04 2.99 3.01 3fcmB1 ALA 106 H 0.10 0.08 0.09 -0.55 8.40 8.13 3fcmB1 ALA 106 HA -0.79 0.07 0.37 -0.75 4.34 3.24 3fcmB1 ALA 106 HB3 -0.22 0.01 0.06 -0.04 1.41 1.23 3fcmB1 PHE 107 H -0.14 0.88 0.50 -0.55 8.34 9.02 3fcmB1 PHE 107 HA 0.07 0.19 0.79 -0.75 4.62 4.92 3fcmB1 PHE 107 HB2 0.04 -0.10 0.09 -0.04 3.15 3.14 3fcmB1 PHE 107 HB3 0.02 -0.04 -0.15 -0.04 3.06 2.85 3fcmB1 PHE 107 HD2 0.08 -0.02 -0.09 -0.04 7.28 7.21 3fcmB1 PHE 107 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 3fcmB1 PHE 107 HZ 0.05 0.02 -0.10 -0.04 7.32 7.24 3fcmB1 ALA 108 H -0.13 0.22 0.26 -0.55 8.40 8.20 3fcmB1 ALA 108 HA -0.11 0.16 0.56 -0.75 4.34 4.19 3fcmB1 ALA 108 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 3fcmB1 LEU 109 H -0.17 0.21 0.12 -0.55 8.37 7.99 3fcmB1 LEU 109 HA -0.26 0.34 0.95 -0.75 4.35 4.62 3fcmB1 LEU 109 HB2 -1.06 0.03 -0.22 -0.04 1.64 0.35 3fcmB1 LEU 109 HB3 -0.47 -0.07 0.05 -0.04 1.64 1.11 3fcmB1 LEU 109 HG -1.42 0.05 -0.11 -0.04 1.64 0.11 3fcmB1 LEU 109 HD13 -0.73 0.01 -0.06 -0.04 0.93 0.10 3fcmB1 LEU 109 HD23 -0.51 0.01 -0.34 -0.04 0.89 -0.00 3fcmB1 ASP 110 H 0.11 0.74 0.25 -0.55 8.40 8.96 3fcmB1 ASP 110 HA 0.09 0.06 0.72 -0.75 4.63 4.75 3fcmB1 ASP 110 HB2 0.23 -0.00 -0.11 -0.04 2.71 2.79 3fcmB1 ASP 110 HB3 0.16 0.07 -0.14 -0.04 2.70 2.75 3fcmB1 VAL 111 H 0.17 0.17 0.16 -0.55 8.24 8.19 3fcmB1 VAL 111 HA 0.15 0.22 0.85 -0.75 4.13 4.59 3fcmB1 VAL 111 HB 0.11 -0.03 0.14 -0.04 2.12 2.30 3fcmB1 VAL 111 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 3fcmB1 VAL 111 HG23 0.27 -0.02 -0.04 -0.04 0.95 1.12 3fcmB1 LEU 112 H 0.05 0.57 0.32 -0.55 8.37 8.77 3fcmB1 LEU 112 HA -0.01 0.14 0.96 -0.75 4.35 4.69 3fcmB1 LEU 112 HB2 0.05 -0.00 -0.02 -0.04 1.64 1.63 3fcmB1 LEU 112 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 3fcmB1 LEU 112 HG 0.17 0.01 -0.38 -0.04 1.64 1.39 3fcmB1 LEU 112 HD13 0.30 -0.00 -0.16 -0.04 0.93 1.02 3fcmB1 LEU 112 HD23 0.17 0.03 -0.23 -0.04 0.89 0.82 3fcmB1 THR 113 H -0.15 0.11 0.16 -0.55 8.28 7.85 3fcmB1 THR 113 HA -0.19 0.24 0.72 -0.75 4.39 4.40 3fcmB1 THR 113 HB -0.14 0.01 0.02 -0.04 4.32 4.17 3fcmB1 THR 113 HG23 -0.14 -0.00 -0.02 -0.04 1.22 1.02 3fcmB1 VAL 114 H -0.30 0.48 0.23 -0.55 8.24 8.10 3fcmB1 VAL 114 HA -0.26 0.12 0.78 -0.75 4.13 4.02 3fcmB1 VAL 114 HB -1.07 -0.05 0.07 -0.04 2.12 1.02 3fcmB1 VAL 114 HG13 -0.11 0.05 -0.16 -0.04 0.97 0.71 3fcmB1 VAL 114 HG23 -1.13 0.01 -0.33 -0.04 0.95 -0.54 3fcmB1 ASN 115 H -0.09 0.12 0.04 -0.55 8.53 8.05 3fcmB1 ASN 115 HA -0.01 -0.05 0.48 -0.75 4.76 4.43 3fcmB1 ASN 115 HB2 -0.00 0.02 0.07 -0.04 2.88 2.94 3fcmB1 ASN 115 HB3 0.04 0.08 0.07 -0.04 2.79 2.94 3fcmB1 ASN 115 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.95 3fcmB1 ASN 115 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.73 3fcmB1 GLY 116 H 0.07 -0.04 0.20 -0.55 8.43 8.11 3fcmB1 GLY 116 HA2 -0.13 0.46 0.32 -0.51 4.01 4.15 3fcmB1 GLY 116 HA3 0.04 -0.14 0.33 -0.51 4.01 3.73 3fcmB1 HIS 117 H -0.60 0.54 0.35 -0.55 8.41 8.15 3fcmB1 HIS 117 HA 0.05 0.05 0.50 -0.75 4.63 4.48 3fcmB1 HIS 117 HB2 0.01 -0.08 0.11 -0.04 3.26 3.26 3fcmB1 HIS 117 HB3 0.00 0.14 -0.18 -0.04 3.20 3.11 3fcmB1 HIS 117 HD2 0.00 0.09 -0.31 -0.04 6.97 6.70 3fcmB1 HIS 117 HE1 0.11 -0.02 -0.11 -0.04 7.75 7.69 3fcmB1 ILE 118 H 0.14 0.19 0.13 -0.55 8.25 8.17 3fcmB1 ILE 118 HA -0.05 0.34 0.90 -0.75 4.18 4.61 3fcmB1 ILE 118 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 3fcmB1 ILE 118 HG12 0.22 0.03 -0.28 -0.04 1.49 1.42 3fcmB1 ILE 118 HG13 0.22 -0.07 -0.25 -0.04 1.21 1.07 3fcmB1 ILE 118 HG23 0.05 -0.03 -0.41 -0.04 0.93 0.49 3fcmB1 ILE 118 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 3fcmB1 LYS 119 H -0.06 0.93 0.20 -0.55 8.42 8.94 3fcmB1 LYS 119 HA 0.06 0.12 0.85 -0.75 4.32 4.59 3fcmB1 LYS 119 HB2 0.08 0.04 -0.15 -0.04 1.87 1.80 3fcmB1 LYS 119 HB3 -0.05 0.04 0.10 -0.04 1.79 1.84 3fcmB1 LYS 119 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.24 3fcmB1 LYS 119 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 3fcmB1 LYS 119 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 3fcmB1 LYS 119 HD3 0.09 0.02 -0.05 -0.04 1.68 1.70 3fcmB1 LYS 119 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 3fcmB1 LYS 119 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 3fcmB1 ARG 120 H 0.02 0.20 0.07 -0.55 8.46 8.20 3fcmB1 ARG 120 HA 0.01 0.04 0.34 -0.75 4.34 3.97 3fcmB1 ARG 120 HB2 -0.01 0.18 0.04 -0.04 1.90 2.07 3fcmB1 ARG 120 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 3fcmB1 ARG 120 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 3fcmB1 ARG 120 HG3 0.01 -0.03 -0.18 -0.04 1.67 1.42 3fcmB1 ARG 120 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3fcmB1 ARG 120 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 3fcmB1 GLY 121 H 0.02 0.08 -0.18 -0.55 8.43 7.80 3fcmB1 GLY 121 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 3fcmB1 GLY 121 HA3 0.01 0.10 0.34 -0.51 4.01 3.94 3fcmB1 LYS 122 H -0.00 0.37 -0.95 -0.55 8.42 7.28 3fcmB1 LYS 122 HA 0.02 0.13 0.90 -0.75 4.32 4.61 3fcmB1 LYS 122 HB2 -0.04 0.21 0.12 -0.04 1.87 2.13 3fcmB1 LYS 122 HB3 -0.04 0.02 -0.08 -0.04 1.79 1.65 3fcmB1 LYS 122 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 3fcmB1 LYS 122 HG3 -0.01 0.11 -0.09 -0.04 1.46 1.43 3fcmB1 LYS 122 HD2 -0.03 0.05 0.03 -0.04 1.69 1.69 3fcmB1 LYS 122 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 3fcmB1 LYS 122 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 3fcmB1 LYS 122 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3fcmB1 TYR 123 H 0.11 0.15 0.14 -0.55 8.29 8.14 3fcmB1 TYR 123 HA -0.08 0.20 0.70 -0.75 4.56 4.62 3fcmB1 TYR 123 HB2 -0.03 -0.02 0.00 -0.04 3.06 2.97 3fcmB1 TYR 123 HB3 -0.03 -0.03 0.11 -0.04 2.98 2.98 3fcmB1 TYR 123 HD2 -0.02 -0.04 -0.25 -0.04 7.15 6.79 3fcmB1 TYR 123 HE2 0.01 -0.02 -0.20 -0.04 6.85 6.59 3fcmB1 VAL 124 H -0.76 0.87 0.40 -0.55 8.24 8.20 3fcmB1 VAL 124 HA -0.26 0.10 0.89 -0.75 4.13 4.10 3fcmB1 VAL 124 HB -0.69 -0.02 0.14 -0.04 2.12 1.50 3fcmB1 VAL 124 HG13 -0.16 0.06 -0.10 -0.04 0.97 0.73 3fcmB1 VAL 124 HG23 -0.24 0.01 -0.12 -0.04 0.95 0.55 3fcmB1 SER 125 H -0.14 0.11 0.08 -0.55 8.46 7.97 3fcmB1 SER 125 HA -0.03 -0.06 0.40 -0.75 4.49 4.04 3fcmB1 SER 125 HB2 0.00 0.11 0.06 -0.04 3.95 4.07 3fcmB1 SER 125 HB3 0.08 0.01 0.14 -0.04 3.93 4.12 3fcmB1 SER 126 H 0.09 -0.03 0.22 -0.55 8.46 8.19 3fcmB1 SER 126 HA 0.05 0.36 0.49 -0.75 4.49 4.63 3fcmB1 SER 126 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 3fcmB1 SER 126 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 3fcmB1 HIS 127 H -0.19 0.49 0.34 -0.55 8.41 8.50 3fcmB1 HIS 127 HA -0.07 0.07 0.55 -0.75 4.63 4.43 3fcmB1 HIS 127 HB2 -0.15 -0.08 -0.16 -0.04 3.26 2.84 3fcmB1 HIS 127 HB3 -0.07 0.28 -0.23 -0.04 3.20 3.14 3fcmB1 HIS 127 HD2 -0.41 0.05 -0.32 -0.04 6.97 6.25 3fcmB1 HIS 127 HE1 0.15 -0.03 -0.16 -0.04 7.75 7.67 3fcmB1 LEU 128 H -0.03 0.59 0.21 -0.55 8.37 8.58 3fcmB1 LEU 128 HA -0.19 0.30 1.03 -0.75 4.35 4.74 3fcmB1 LEU 128 HB2 -0.07 -0.02 0.13 -0.04 1.64 1.63 3fcmB1 LEU 128 HB3 -0.06 -0.06 -0.03 -0.04 1.64 1.45 3fcmB1 LEU 128 HG -0.03 0.07 -0.04 -0.04 1.64 1.60 3fcmB1 LEU 128 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3fcmB1 LEU 128 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.58 3fcmB1 HIS 129 H -0.06 0.69 0.32 -0.55 8.41 8.81 3fcmB1 HIS 129 HA -0.15 0.30 0.95 -0.75 4.63 4.97 3fcmB1 HIS 129 HB2 -0.08 0.01 0.05 -0.04 3.26 3.20 3fcmB1 HIS 129 HB3 -0.06 -0.05 -0.13 -0.04 3.20 2.91 3fcmB1 HIS 129 HD2 -0.16 0.12 -0.29 -0.04 6.97 6.60 3fcmB1 HIS 129 HE1 -0.03 -0.00 -0.14 -0.04 7.75 7.53 3fcmB1 LEU 130 H -0.11 0.49 -0.05 -0.55 8.37 8.16 3fcmB1 LEU 130 HA -0.31 0.10 0.62 -0.75 4.35 4.01 3fcmB1 LEU 130 HB2 -0.34 -0.08 0.07 -0.04 1.64 1.25 3fcmB1 LEU 130 HB3 -1.70 0.02 0.01 -0.04 1.64 -0.08 3fcmB1 LEU 130 HG -0.23 -0.01 -0.19 -0.04 1.64 1.17 3fcmB1 LEU 130 HD13 -0.25 0.00 -0.11 -0.04 0.93 0.53 3fcmB1 LEU 130 HD23 -0.42 0.01 -0.23 -0.04 0.89 0.22 3fcmB1 ASN 131 H 0.21 0.72 0.30 -0.55 8.53 9.22 3fcmB1 ASN 131 HA 0.07 0.24 0.87 -0.75 4.76 5.19 3fcmB1 ASN 131 HB2 0.10 -0.02 -0.16 -0.04 2.88 2.75 3fcmB1 ASN 131 HB3 0.19 0.01 0.02 -0.04 2.79 2.97 3fcmB1 ASN 131 HD21 -0.40 -0.03 -0.47 -0.04 7.03 6.09 3fcmB1 ASN 131 HD22 0.11 -0.10 -0.53 -0.04 7.74 7.18 3fcmB1 LEU 132 H 0.06 0.59 0.43 -0.55 8.37 8.91 3fcmB1 LEU 132 HA -0.10 0.27 1.07 -0.75 4.35 4.83 3fcmB1 LEU 132 HB2 0.15 -0.02 0.23 -0.04 1.64 1.96 3fcmB1 LEU 132 HB3 -0.16 -0.02 0.10 -0.04 1.64 1.51 3fcmB1 LEU 132 HG 0.24 0.04 -0.06 -0.04 1.64 1.82 3fcmB1 LEU 132 HD13 0.19 -0.02 0.03 -0.04 0.93 1.09 3fcmB1 LEU 132 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.72 3fcmB1 THR 133 H -0.18 0.61 0.30 -0.55 8.28 8.46 3fcmB1 THR 133 HA -0.09 0.22 1.00 -0.75 4.39 4.76 3fcmB1 THR 133 HB 0.12 -0.09 -0.03 -0.04 4.32 4.27 3fcmB1 THR 133 HG23 0.24 0.01 -0.27 -0.04 1.22 1.17 3fcmB1 TYR 134 H 0.15 0.61 0.34 -0.55 8.29 8.84 3fcmB1 TYR 134 HA 0.14 0.12 0.99 -0.75 4.56 5.06 3fcmB1 TYR 134 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 3fcmB1 TYR 134 HB3 0.03 0.10 -0.09 -0.04 2.98 2.98 3fcmB1 TYR 134 HD2 0.02 0.13 -0.21 -0.04 7.15 7.05 3fcmB1 TYR 134 HE2 0.03 0.08 -0.24 -0.04 6.85 6.68 3fcmB1 LEU 135 H 0.09 0.21 0.13 -0.55 8.37 8.26 3fcmB1 LEU 135 HA -0.17 0.19 0.65 -0.75 4.35 4.27 3fcmB1 LEU 135 HB2 -0.77 0.03 0.09 -0.04 1.64 0.96 3fcmB1 LEU 135 HB3 -0.16 -0.06 0.16 -0.04 1.64 1.54 3fcmB1 LEU 135 HG -0.26 -0.06 -0.19 -0.04 1.64 1.09 3fcmB1 LEU 135 HD13 -0.68 0.05 0.04 -0.04 0.93 0.30 3fcmB1 LEU 135 HD23 -0.35 0.02 -0.04 -0.04 0.89 0.47 3fcmB1 ILE 136 H -0.13 0.58 0.23 -0.55 8.25 8.38 3fcmB1 ILE 136 HA -0.03 0.07 0.94 -0.75 4.18 4.41 3fcmB1 ILE 136 HB 0.01 -0.04 -0.13 -0.04 1.89 1.68 3fcmB1 ILE 136 HG12 0.03 0.02 -0.25 -0.04 1.49 1.24 3fcmB1 ILE 136 HG13 0.07 -0.12 -1.06 -0.04 1.21 0.06 3fcmB1 ILE 136 HG23 0.00 0.02 -0.40 -0.04 0.93 0.51 3fcmB1 ILE 136 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.63 3fcmB1 GLU 137 H -0.02 0.64 0.23 -0.55 8.60 8.89 3fcmB1 GLU 137 HA -0.00 0.31 0.96 -0.75 4.29 4.80 3fcmB1 GLU 137 HB2 -0.05 -0.00 -0.01 -0.04 2.09 1.98 3fcmB1 GLU 137 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 3fcmB1 GLU 137 HG2 0.01 -0.05 -0.33 -0.04 2.34 1.93 3fcmB1 GLU 137 HG3 -0.03 0.02 -0.19 -0.04 2.34 2.10 3fcmB1 CYS 138 H 0.20 0.72 0.36 -0.55 8.50 9.23 3fcmB1 CYS 138 HA 0.11 0.13 0.82 -0.75 4.58 4.88 3fcmB1 CYS 138 HB2 0.48 0.01 -0.13 -0.04 2.97 3.29 3fcmB1 CYS 138 HB3 0.26 0.04 -0.09 -0.04 2.97 3.13 3fcmB1 SER 139 H 0.12 0.17 0.10 -0.55 8.46 8.31 3fcmB1 SER 139 HA 0.00 0.05 0.65 -0.75 4.49 4.43 3fcmB1 SER 139 HB2 0.03 0.12 0.09 -0.04 3.95 4.14 3fcmB1 SER 139 HB3 0.06 0.03 0.13 -0.04 3.93 4.12 3fcmB1 GLU 140 H -0.13 0.13 0.22 -0.55 8.60 8.26 3fcmB1 GLU 140 HA 0.13 0.19 0.43 -0.75 4.29 4.30 3fcmB1 GLU 140 HB2 -0.21 -0.02 0.05 -0.04 2.09 1.87 3fcmB1 GLU 140 HB3 -0.33 0.11 0.11 -0.04 1.99 1.84 3fcmB1 GLU 140 HG2 -1.18 0.05 0.01 -0.04 2.34 1.18 3fcmB1 GLU 140 HG3 -0.46 -0.11 0.14 -0.04 2.34 1.87 3fcmB1 ASP 141 H 0.02 -0.11 -0.39 -0.55 8.40 7.36 3fcmB1 ASP 141 HA 0.02 0.15 0.46 -0.75 4.63 4.50 3fcmB1 ASP 141 HB2 0.02 -0.07 -0.01 -0.04 2.71 2.61 3fcmB1 ASP 141 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 3fcmB1 GLU 142 H 0.13 0.25 -0.49 -0.55 8.60 7.94 3fcmB1 GLU 142 HA 0.06 -0.04 0.35 -0.75 4.29 3.91 3fcmB1 GLU 142 HB2 0.18 0.16 -0.01 -0.04 2.09 2.38 3fcmB1 GLU 142 HB3 0.08 0.04 -0.11 -0.04 1.99 1.96 3fcmB1 GLU 142 HG2 0.09 -0.12 0.06 -0.04 2.34 2.33 3fcmB1 GLU 142 HG3 0.12 -0.04 0.04 -0.04 2.34 2.42 3fcmB1 THR 143 H 0.04 0.08 0.11 -0.55 8.28 7.96 3fcmB1 THR 143 HA 0.06 0.13 0.72 -0.75 4.39 4.54 3fcmB1 THR 143 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 3fcmB1 THR 143 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 3fcmB1 LEU 144 H 0.05 0.14 0.03 -0.55 8.37 8.05 3fcmB1 LEU 144 HA 0.01 0.31 0.40 -0.75 4.35 4.31 3fcmB1 LEU 144 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 3fcmB1 LEU 144 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 3fcmB1 LEU 144 HG 0.07 0.04 -0.04 -0.04 1.64 1.68 3fcmB1 LEU 144 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.61 3fcmB1 LEU 144 HD23 -0.07 -0.03 -0.27 -0.04 0.89 0.48 3fcmB1 LEU 146 HA 0.03 0.06 0.12 -0.75 4.35 3.81 3fcmB1 LEU 146 HB2 0.02 -0.01 -0.17 -0.04 1.64 1.44 3fcmB1 LEU 146 HB3 0.03 -0.10 -0.10 -0.04 1.64 1.44 3fcmB1 LEU 146 HG 0.01 -0.02 -0.45 -0.04 1.64 1.14 3fcmB1 LEU 146 HD13 0.01 0.05 -0.10 -0.04 0.93 0.85 3fcmB1 LEU 146 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 3fcmB1 LYS 147 H 0.02 0.21 -0.05 -0.55 8.42 8.04 3fcmB1 LYS 147 HA 0.01 0.05 0.74 -0.75 4.32 4.37 3fcmB1 LYS 147 HB2 0.01 0.21 -0.03 -0.04 1.87 2.03 3fcmB1 LYS 147 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 3fcmB1 LYS 147 HG2 0.01 0.00 -0.33 -0.04 1.46 1.10 3fcmB1 LYS 147 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 3fcmB1 LYS 147 HD2 0.01 0.08 -0.19 -0.04 1.69 1.55 3fcmB1 LYS 147 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3fcmB1 LYS 147 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3fcmB1 LYS 147 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3fcmB1 GLU 148 H 0.00 0.09 -0.03 -0.55 8.60 8.11 3fcmB1 GLU 148 HA -0.01 0.29 0.48 -0.75 4.29 4.29 3fcmB1 GLU 148 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 3fcmB1 GLU 148 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 3fcmB1 GLU 148 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.27 3fcmB1 GLU 148 HG3 -0.01 0.08 0.02 -0.04 2.34 2.40 3fcmB1 ASN 151 HA -0.04 -0.20 0.34 -0.75 4.76 4.11 3fcmB1 ASN 151 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 3fcmB1 ASN 151 HB3 -0.00 0.07 0.03 -0.04 2.79 2.85 3fcmB1 ASN 151 HD21 0.05 -0.06 0.07 -0.04 7.03 7.05 3fcmB1 ASN 151 HD22 0.03 0.07 0.11 -0.04 7.74 7.92 3fcmB1 SER 152 H -0.08 0.94 0.20 -0.55 8.46 8.97 3fcmB1 SER 152 HA -0.00 0.17 0.92 -0.75 4.49 4.83 3fcmB1 SER 152 HB2 0.10 0.11 -0.01 -0.04 3.95 4.11 3fcmB1 SER 152 HB3 0.03 -0.07 0.17 -0.04 3.93 4.03 3fcmB1 GLY 153 H 0.01 0.19 -0.02 -0.55 8.43 8.07 3fcmB1 GLY 153 HA2 0.08 0.06 0.34 -0.51 4.01 3.98 3fcmB1 GLY 153 HA3 0.04 0.14 0.62 -0.51 4.01 4.30 3fcmB1 VAL 154 H 0.20 0.31 0.06 -0.55 8.24 8.26 3fcmB1 VAL 154 HA 0.31 0.24 0.77 -0.75 4.13 4.69 3fcmB1 VAL 154 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 3fcmB1 VAL 154 HG13 -0.07 0.02 0.06 -0.04 0.97 0.94 3fcmB1 VAL 154 HG23 0.05 0.05 -0.06 -0.04 0.95 0.96 3fcmB1 TRP 156 HA -0.10 -0.09 0.08 -0.75 4.62 3.75 3fcmB1 TRP 156 HB2 -0.12 0.03 0.07 -0.04 3.23 3.17 3fcmB1 TRP 156 HB3 -0.12 -0.10 -0.17 -0.04 3.23 2.79 3fcmB1 TRP 156 HD1 -0.05 0.07 -0.03 -0.04 7.22 7.17 3fcmB1 TRP 156 HE1 -0.02 0.11 -0.08 -0.04 10.20 10.17 3fcmB1 TRP 156 HE3 -0.05 -0.05 -0.47 -0.04 7.59 6.97 3fcmB1 TRP 156 HZ2 -0.03 0.03 -0.52 -0.04 7.44 6.89 3fcmB1 TRP 156 HZ3 -0.05 0.07 -0.37 -0.04 7.13 6.73 3fcmB1 TRP 156 HH2 -0.05 0.10 -0.42 -0.04 7.19 6.79 3fcmB1 ILE 157 H 0.04 0.56 0.11 -0.55 8.25 8.40 3fcmB1 ILE 157 HA -0.34 0.27 0.96 -0.75 4.18 4.32 3fcmB1 ILE 157 HB -0.16 0.06 0.16 -0.04 1.89 1.91 3fcmB1 ILE 157 HG12 -1.09 0.04 -0.14 -0.04 1.49 0.26 3fcmB1 ILE 157 HG13 -0.59 0.01 -0.16 -0.04 1.21 0.43 3fcmB1 ILE 157 HG23 -0.22 0.01 -0.21 -0.04 0.93 0.47 3fcmB1 ILE 157 HD13 -0.65 -0.01 -0.11 -0.04 0.88 0.06 3fcmB1 PRO 158 HA -0.08 0.20 0.49 -0.51 4.44 4.54 3fcmB1 PRO 158 HB2 0.06 -0.10 -0.01 -0.04 2.28 2.19 3fcmB1 PRO 158 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 3fcmB1 PRO 158 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 3fcmB1 PRO 158 HG3 -0.05 0.06 0.02 -0.04 2.03 2.01 3fcmB1 PRO 158 HD2 -0.12 0.07 0.14 -0.04 3.68 3.73 3fcmB1 PRO 158 HD3 -0.20 0.39 0.29 -0.04 3.65 4.10 3fcmB1 PHE 159 H -0.04 0.58 0.32 -0.55 8.34 8.64 3fcmB1 PHE 159 HA 0.15 0.08 0.38 -0.75 4.62 4.48 3fcmB1 PHE 159 HB2 0.08 -0.01 0.16 -0.04 3.15 3.34 3fcmB1 PHE 159 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 3fcmB1 PHE 159 HD2 0.17 0.01 -0.06 -0.04 7.28 7.36 3fcmB1 PHE 159 HE2 0.15 0.09 -0.24 -0.04 7.38 7.33 3fcmB1 PHE 159 HZ -0.09 -0.01 -0.19 -0.04 7.32 6.99 3fcmB1 ASN 160 H 0.18 0.14 -0.09 -0.55 8.53 8.22 3fcmB1 ASN 160 HA 0.13 0.11 0.44 -0.75 4.76 4.69 3fcmB1 ASN 160 HB2 0.08 0.02 0.15 -0.04 2.88 3.09 3fcmB1 ASN 160 HB3 0.11 0.02 0.09 -0.04 2.79 2.97 3fcmB1 ASN 160 HD21 0.04 0.01 -0.01 -0.04 7.03 7.02 3fcmB1 ASN 160 HD22 0.06 0.02 0.02 -0.04 7.74 7.79 3fcmB1 GLU 161 H 0.15 0.45 -0.80 -0.55 8.60 7.85 3fcmB1 GLU 161 HA 0.10 0.19 0.87 -0.75 4.29 4.71 3fcmB1 GLU 161 HB2 0.20 0.10 -0.02 -0.04 2.09 2.33 3fcmB1 GLU 161 HB3 0.22 -0.01 0.12 -0.04 1.99 2.28 3fcmB1 GLU 161 HG2 0.08 0.10 -0.19 -0.04 2.34 2.29 3fcmB1 GLU 161 HG3 0.09 -0.13 -0.33 -0.04 2.34 1.93 3fcmB1 ILE 162 H 0.15 0.45 0.01 -0.55 8.25 8.30 3fcmB1 ILE 162 HA 0.12 0.09 0.45 -0.75 4.18 4.09 3fcmB1 ILE 162 HB 0.07 -0.02 0.02 -0.04 1.89 1.92 3fcmB1 ILE 162 HG12 0.14 0.01 0.05 -0.04 1.49 1.66 3fcmB1 ILE 162 HG13 0.13 0.04 0.20 -0.04 1.21 1.54 3fcmB1 ILE 162 HG23 0.14 0.04 0.00 -0.04 0.93 1.07 3fcmB1 ILE 162 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 3fcmB1 SER 163 H 0.09 0.14 -0.18 -0.55 8.46 7.96 3fcmB1 SER 163 HA 0.07 0.13 0.36 -0.75 4.49 4.29 3fcmB1 SER 163 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 3fcmB1 SER 163 HB3 0.05 -0.02 0.05 -0.04 3.93 3.96 3fcmB1 LYS 164 H 0.08 0.18 -0.83 -0.55 8.42 7.30 3fcmB1 LYS 164 HA -0.02 0.15 0.74 -0.75 4.32 4.44 3fcmB1 LYS 164 HB2 -0.08 0.14 0.05 -0.04 1.87 1.95 3fcmB1 LYS 164 HB3 -0.15 -0.03 0.05 -0.04 1.79 1.62 3fcmB1 LYS 164 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.32 3fcmB1 LYS 164 HG3 0.02 -0.10 -0.10 -0.04 1.46 1.24 3fcmB1 LYS 164 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 3fcmB1 LYS 164 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 3fcmB1 LYS 164 HE2 0.01 -0.03 0.00 -0.04 2.99 2.92 3fcmB1 LYS 164 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3fcmB1 TYR 165 H 0.18 0.19 0.01 -0.55 8.29 8.13 3fcmB1 TYR 165 HA 0.14 0.15 0.78 -0.75 4.56 4.87 3fcmB1 TYR 165 HB2 -0.08 -0.00 0.14 -0.04 3.06 3.08 3fcmB1 TYR 165 HB3 -0.16 -0.04 -0.03 -0.04 2.98 2.70 3fcmB1 TYR 165 HD2 -0.13 0.12 -0.03 -0.04 7.15 7.07 3fcmB1 TYR 165 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.66 3fcmB1 CYS 166 H 0.18 0.81 0.23 -0.55 8.50 9.17 3fcmB1 CYS 166 HA 0.24 -0.03 0.83 -0.75 4.58 4.87 3fcmB1 CYS 166 HB2 0.13 -0.01 0.09 -0.04 2.97 3.13 3fcmB1 CYS 166 HB3 0.14 0.06 0.11 -0.04 2.97 3.25 3fcmB1 SER 167 H 0.11 0.10 0.18 -0.55 8.46 8.31 3fcmB1 SER 167 HA 0.04 0.28 0.87 -0.75 4.49 4.92 3fcmB1 SER 167 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 3fcmB1 SER 167 HB3 0.08 0.12 -0.09 -0.04 3.93 3.99 3fcmB1 GLU 168 H 0.03 0.16 -0.17 -0.55 8.60 8.07 3fcmB1 GLU 168 HA -0.07 0.15 0.76 -0.75 4.29 4.37 3fcmB1 GLU 168 HB2 -0.04 0.04 0.15 -0.04 2.09 2.20 3fcmB1 GLU 168 HB3 -0.08 -0.07 0.04 -0.04 1.99 1.84 3fcmB1 GLU 168 HG2 -0.14 0.03 -0.08 -0.04 2.34 2.11 3fcmB1 GLU 168 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 3fcmB1 PRO 169 HA -0.03 0.08 0.31 -0.51 4.44 4.29 3fcmB1 PRO 169 HB2 -0.01 -0.08 0.08 -0.04 2.28 2.23 3fcmB1 PRO 169 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 3fcmB1 PRO 169 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 3fcmB1 PRO 169 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 3fcmB1 PRO 169 HD2 -0.05 0.00 0.18 -0.04 3.68 3.77 3fcmB1 PRO 169 HD3 -0.04 0.57 0.21 -0.04 3.65 4.35 3fcmB1 HIS 170 H 0.04 0.05 -0.23 -0.55 8.41 7.73 3fcmB1 HIS 170 HA -0.09 0.08 0.23 -0.75 4.63 4.09 3fcmB1 HIS 170 HB2 -0.08 -0.02 0.06 -0.04 3.26 3.19 3fcmB1 HIS 170 HB3 -0.11 0.03 0.07 -0.04 3.20 3.15 3fcmB1 HIS 170 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 3fcmB1 HIS 170 HE1 -0.06 0.02 0.05 -0.04 7.75 7.72 3fcmB1 ILE 172 HA -0.05 -0.09 0.29 -0.75 4.18 3.58 3fcmB1 ILE 172 HB -0.09 0.15 0.07 -0.04 1.89 1.99 3fcmB1 ILE 172 HG12 -0.04 0.18 -0.06 -0.04 1.49 1.53 3fcmB1 ILE 172 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.12 3fcmB1 ILE 172 HG23 -0.01 -0.04 -0.14 -0.04 0.93 0.70 3fcmB1 ILE 172 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 3fcmB1 PRO 173 HA -0.10 0.01 0.43 -0.51 4.44 4.27 3fcmB1 PRO 173 HB2 -0.24 0.04 0.06 -0.04 2.28 2.11 3fcmB1 PRO 173 HB3 -0.12 -0.04 0.10 -0.04 2.02 1.92 3fcmB1 PRO 173 HG2 -0.18 0.02 0.03 -0.04 2.03 1.85 3fcmB1 PRO 173 HG3 -0.11 -0.01 0.03 -0.04 2.03 1.90 3fcmB1 PRO 173 HD2 -0.30 0.32 -0.60 -0.04 3.68 3.06 3fcmB1 PRO 173 HD3 -0.15 0.30 -0.04 -0.04 3.65 3.72 3fcmB1 ILE 174 H -0.39 0.35 -0.14 -0.55 8.25 7.51 3fcmB1 ILE 174 HA -0.19 0.04 0.52 -0.75 4.18 3.79 3fcmB1 ILE 174 HB -0.71 0.07 -0.02 -0.04 1.89 1.19 3fcmB1 ILE 174 HG12 -0.15 -0.07 -0.02 -0.04 1.49 1.21 3fcmB1 ILE 174 HG13 -0.33 0.12 0.04 -0.04 1.21 0.99 3fcmB1 ILE 174 HG23 -0.36 -0.01 -0.22 -0.04 0.93 0.30 3fcmB1 ILE 174 HD13 -0.08 0.00 -0.07 -0.04 0.88 0.69 3fcmB1 TYR 175 H -0.57 0.23 -0.12 -0.55 8.29 7.28 3fcmB1 TYR 175 HA -0.12 0.02 0.37 -0.75 4.56 4.07 3fcmB1 TYR 175 HB2 -0.10 0.14 0.13 -0.04 3.06 3.18 3fcmB1 TYR 175 HB3 0.02 -0.01 0.01 -0.04 2.98 2.97 3fcmB1 TYR 175 HD2 -0.21 -0.00 -0.03 -0.04 7.15 6.87 3fcmB1 TYR 175 HE2 -1.03 0.04 -0.01 -0.04 6.85 5.81 3fcmB1 GLU 176 H -0.03 0.70 -0.13 -0.55 8.60 8.60 3fcmB1 GLU 176 HA -0.02 0.02 0.37 -0.75 4.29 3.90 3fcmB1 GLU 176 HB2 -0.04 0.05 0.06 -0.04 2.09 2.12 3fcmB1 GLU 176 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 3fcmB1 GLU 176 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 3fcmB1 GLU 176 HG3 0.01 0.29 -0.01 -0.04 2.34 2.59 3fcmB1 LYS 177 H -0.09 0.39 -0.45 -0.55 8.42 7.71 3fcmB1 LYS 177 HA -0.03 -0.01 0.44 -0.75 4.32 3.96 3fcmB1 LYS 177 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.96 3fcmB1 LYS 177 HB3 -0.11 0.22 0.26 -0.04 1.79 2.13 3fcmB1 LYS 177 HG2 -0.23 0.05 -0.35 -0.04 1.46 0.89 3fcmB1 LYS 177 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 3fcmB1 LYS 177 HD2 0.02 -0.10 0.02 -0.04 1.69 1.58 3fcmB1 LYS 177 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 3fcmB1 LYS 177 HE2 -0.07 0.06 0.04 -0.04 2.99 2.98 3fcmB1 LYS 177 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 3fcmB1 LEU 178 H -0.19 0.51 -0.13 -0.55 8.37 8.01 3fcmB1 LEU 178 HA -0.27 0.01 0.35 -0.75 4.35 3.69 3fcmB1 LEU 178 HB2 -0.58 0.18 0.16 -0.04 1.64 1.37 3fcmB1 LEU 178 HB3 -1.90 -0.04 -0.04 -0.04 1.64 -0.37 3fcmB1 LEU 178 HG -0.13 0.15 -0.01 -0.04 1.64 1.61 3fcmB1 LEU 178 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.88 3fcmB1 LEU 178 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.72 3fcmB1 ILE 179 H -0.26 0.51 -0.15 -0.55 8.25 7.80 3fcmB1 ILE 179 HA -0.20 0.03 0.40 -0.75 4.18 3.66 3fcmB1 ILE 179 HB -0.17 0.08 0.13 -0.04 1.89 1.89 3fcmB1 ILE 179 HG12 -1.85 -0.02 -0.03 -0.04 1.49 -0.45 3fcmB1 ILE 179 HG13 -0.42 0.01 0.00 -0.04 1.21 0.76 3fcmB1 ILE 179 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.55 3fcmB1 ILE 179 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 3fcmB1 ASN 180 H -0.09 0.63 -0.07 -0.55 8.53 8.45 3fcmB1 ASN 180 HA 0.03 0.00 0.40 -0.75 4.76 4.44 3fcmB1 ASN 180 HB2 0.04 0.08 0.20 -0.04 2.88 3.15 3fcmB1 ASN 180 HB3 0.18 -0.04 0.01 -0.04 2.79 2.90 3fcmB1 ASN 180 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.86 3fcmB1 ASN 180 HD22 0.03 -0.01 -0.17 -0.04 7.74 7.55 3fcmB1 LYS 181 H -0.36 0.61 -0.15 -0.55 8.42 7.97 3fcmB1 LYS 181 HA -0.42 0.01 0.43 -0.75 4.32 3.59 3fcmB1 LYS 181 HB2 -1.61 -0.06 0.13 -0.04 1.87 0.29 3fcmB1 LYS 181 HB3 -0.48 0.11 0.17 -0.04 1.79 1.54 3fcmB1 LYS 181 HG2 -0.33 0.00 -0.22 -0.04 1.46 0.87 3fcmB1 LYS 181 HG3 -0.45 -0.03 0.04 -0.04 1.46 0.99 3fcmB1 LYS 181 HD2 -0.81 -0.12 0.06 -0.04 1.69 0.78 3fcmB1 LYS 181 HD3 -1.46 0.06 0.07 -0.04 1.68 0.31 3fcmB1 LYS 181 HE2 -0.64 -0.05 0.03 -0.04 2.99 2.29 3fcmB1 LYS 181 HE3 -0.23 -0.03 0.02 -0.04 2.99 2.71 3fcmB1 LEU 182 H 0.16 0.56 -0.06 -0.55 8.37 8.48 3fcmB1 LEU 182 HA 0.28 -0.02 0.38 -0.75 4.35 4.23 3fcmB1 LEU 182 HB2 0.44 -0.00 0.12 -0.04 1.64 2.16 3fcmB1 LEU 182 HB3 0.17 0.10 0.15 -0.04 1.64 2.02 3fcmB1 LEU 182 HG 0.11 0.04 -0.13 -0.04 1.64 1.62 3fcmB1 LEU 182 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.84 3fcmB1 LEU 182 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3fcmB1 LYS 183 H 0.07 0.52 -0.31 -0.55 8.42 8.14 3fcmB1 LYS 183 HA 0.09 -0.01 0.41 -0.75 4.32 4.06 3fcmB1 LYS 183 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 3fcmB1 LYS 183 HB3 0.07 0.25 0.19 -0.04 1.79 2.26 3fcmB1 LYS 183 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.42 3fcmB1 LYS 183 HG3 0.08 -0.03 0.10 -0.04 1.46 1.56 3fcmB1 LYS 183 HD2 0.06 -0.07 0.01 -0.04 1.69 1.65 3fcmB1 LYS 183 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 3fcmB1 LYS 183 HE2 0.06 0.06 0.06 -0.04 2.99 3.12 3fcmB1 LYS 183 HE3 0.06 -0.01 0.00 -0.04 2.99 3.01 3fcmB1 THR 184 H 0.09 0.38 -0.46 -0.55 8.28 7.74 3fcmB1 THR 184 HA 0.08 0.03 0.59 -0.75 4.39 4.34 3fcmB1 THR 184 HB 0.11 -0.11 0.22 -0.04 4.32 4.49 3fcmB1 THR 184 HG23 0.19 0.08 0.06 -0.04 1.22 1.51 3fcmB1 GLN 185 H 0.08 0.44 -0.75 -0.55 8.47 7.69 3fcmB1 GLN 185 HA 0.06 0.09 0.51 -0.75 4.36 4.27 3fcmB1 GLN 185 HB2 0.09 0.15 0.05 -0.04 2.15 2.40 3fcmB1 GLN 185 HB3 0.07 -0.10 0.07 -0.04 2.02 2.03 3fcmB1 GLN 185 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.40 3fcmB1 GLN 185 HG3 0.11 0.05 -0.82 -0.04 2.39 1.69 3fcmB1 GLN 185 HE21 0.22 -0.06 -0.02 -0.04 6.97 7.07 3fcmB1 GLN 185 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.73