============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 1 0.840 18.712 2.856 13.332 -99.200 -91.000 TYR 18 0.840 -3.963 23.534 26.222 -99.200 -91.000 HIS 24 0.900 -5.030 17.191 15.787 -99.200 -91.000 TRP 26 1.040 -4.457 11.433 26.283 -99.200 -91.000 TRP6 26 1.020 -3.623 9.719 24.894 -99.200 -91.000 PHE 36 1.000 -10.041 11.072 35.985 -99.200 -91.000 PHE 45 1.000 -4.319 7.892 29.781 -99.200 -91.000 HIS 46 0.900 -5.296 9.953 38.180 -99.200 -91.000 HIS 48 0.900 -10.735 6.228 37.905 -99.200 -91.000 TYR 63 0.840 -3.918 12.082 13.335 -99.200 -91.000 HIS 68 0.900 -1.469 13.891 10.605 -99.200 -91.000 TRP 70 1.040 1.109 11.126 19.039 -99.200 -91.000 TRP6 70 1.020 0.360 10.321 16.944 -99.200 -91.000 TRP 74 1.040 3.557 6.264 30.958 -99.200 -91.000 TRP6 74 1.020 2.575 4.739 29.470 -99.200 -91.000 HIS 82 0.900 2.653 -6.143 31.120 -99.200 -91.000 HIS 95 0.900 -10.491 -3.836 30.948 -99.200 -91.000 TYR 99 0.840 -1.591 -5.706 36.537 -99.200 -91.000 HIS 107 0.900 -4.258 -8.187 11.344 -99.200 -91.000 TRP 110 1.040 0.070 -1.786 13.371 -99.200 -91.000 TRP6 110 1.020 -2.219 -1.296 13.047 -99.200 -91.000 TRP 112 1.040 9.253 1.031 21.562 -99.200 -91.000 TRP6 112 1.020 10.119 3.211 21.805 -99.200 -91.000 TYR 120 0.840 4.993 -6.980 22.398 -99.200 -91.000 HIS 121 0.900 -0.355 -5.376 13.578 -99.200 -91.000 TYR 131 0.840 11.587 1.407 17.060 -99.200 -91.000 PHE 134 1.000 20.015 1.892 18.424 -99.200 -91.000 PHE 141 1.000 16.756 3.868 23.416 -99.200 -91.000 PHE 147 1.000 7.948 8.143 23.774 -99.200 -91.000 PHE 160 1.000 7.192 4.847 18.480 -99.200 -91.000 TYR 166 0.840 13.339 8.073 11.498 -99.200 -91.000 PHE 171 1.000 4.616 -1.410 15.045 -99.200 -91.000 TYR 180 0.840 -9.367 7.071 15.523 -99.200 -91.000 TRP 187 1.040 2.082 3.636 38.375 -99.200 -91.000 TRP6 187 1.020 3.476 2.150 39.557 -99.200 -91.000 HIS 189 0.900 -4.319 6.740 41.893 -99.200 -91.000 TYR 196 0.840 -1.371 17.063 15.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f2oA1 TYR 31 HA 0.15 -0.09 0.01 -0.75 4.56 3.88 3f2oA1 TYR 31 HB2 0.01 -0.03 -0.02 -0.04 3.06 2.98 3f2oA1 TYR 31 HB3 0.03 0.08 0.10 -0.04 2.98 3.15 3f2oA1 TYR 31 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 3f2oA1 TYR 31 HE2 -0.06 0.08 -0.02 -0.04 6.85 6.81 3f2oA1 CYS 32 H 0.11 0.22 0.05 -0.55 8.50 8.34 3f2oA1 CYS 32 HA 0.07 0.10 0.80 -0.75 4.58 4.80 3f2oA1 CYS 32 HB2 -0.00 -0.03 0.08 -0.04 2.97 2.98 3f2oA1 CYS 32 HB3 -0.02 0.03 -0.02 -0.04 2.97 2.92 3f2oA1 LYS 33 H -0.06 0.13 0.12 -0.55 8.42 8.06 3f2oA1 LYS 33 HA -0.85 0.03 0.32 -0.75 4.32 3.07 3f2oA1 LYS 33 HB2 -0.11 -0.01 0.08 -0.04 1.87 1.79 3f2oA1 LYS 33 HB3 -0.19 0.01 -0.06 -0.04 1.79 1.51 3f2oA1 LYS 33 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.29 3f2oA1 LYS 33 HG3 0.02 -0.01 0.10 -0.04 1.46 1.52 3f2oA1 LYS 33 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3f2oA1 LYS 33 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.49 3f2oA1 LYS 33 HE2 0.08 -0.11 -0.15 -0.04 2.99 2.77 3f2oA1 LYS 33 HE3 0.06 0.10 0.08 -0.04 2.99 3.19 3f2oA1 PRO 34 HA -0.15 0.13 0.59 -0.51 4.44 4.51 3f2oA1 PRO 34 HB2 -0.16 -0.21 -0.00 -0.04 2.28 1.86 3f2oA1 PRO 34 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 3f2oA1 PRO 34 HG2 -0.22 0.01 0.02 -0.04 2.03 1.80 3f2oA1 PRO 34 HG3 -0.21 0.12 0.07 -0.04 2.03 1.97 3f2oA1 PRO 34 HD2 -0.70 0.02 0.14 -0.04 3.68 3.10 3f2oA1 PRO 34 HD3 -0.98 0.30 0.14 -0.04 3.65 3.07 3f2oA1 THR 35 H -0.09 0.18 0.15 -0.55 8.28 7.97 3f2oA1 THR 35 HA -0.07 0.16 0.35 -0.75 4.39 4.07 3f2oA1 THR 35 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 3f2oA1 THR 35 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 3f2oA1 ARG 36 H -0.08 0.09 -0.11 -0.55 8.46 7.81 3f2oA1 ARG 36 HA -0.06 0.12 0.34 -0.75 4.34 3.98 3f2oA1 ARG 36 HB2 -0.08 -0.06 0.04 -0.04 1.90 1.76 3f2oA1 ARG 36 HB3 -0.08 0.04 -0.09 -0.04 1.80 1.63 3f2oA1 ARG 36 HG2 -0.06 0.08 0.02 -0.04 1.67 1.67 3f2oA1 ARG 36 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.57 3f2oA1 ARG 36 HD2 -0.04 0.13 0.00 -0.04 3.22 3.26 3f2oA1 ARG 36 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.08 3f2oA1 LEU 37 H -0.12 0.08 -0.50 -0.55 8.37 7.28 3f2oA1 LEU 37 HA -0.10 0.07 0.43 -0.75 4.35 3.99 3f2oA1 LEU 37 HB2 -0.14 -0.07 -0.03 -0.04 1.64 1.36 3f2oA1 LEU 37 HB3 -0.18 0.17 -0.00 -0.04 1.64 1.59 3f2oA1 LEU 37 HG -0.09 0.05 -0.28 -0.04 1.64 1.28 3f2oA1 LEU 37 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3f2oA1 LEU 37 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.58 3f2oA1 ASP 38 H -0.10 0.52 -0.16 -0.55 8.40 8.11 3f2oA1 ASP 38 HA -0.06 0.03 0.36 -0.75 4.63 4.21 3f2oA1 ASP 38 HB2 -0.06 0.11 0.13 -0.04 2.71 2.85 3f2oA1 ASP 38 HB3 -0.05 -0.01 -0.04 -0.04 2.70 2.56 3f2oA1 LEU 39 H -0.06 0.45 -0.29 -0.55 8.37 7.93 3f2oA1 LEU 39 HA -0.04 0.05 0.34 -0.75 4.35 3.95 3f2oA1 LEU 39 HB2 -0.06 0.09 0.11 -0.04 1.64 1.75 3f2oA1 LEU 39 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.51 3f2oA1 LEU 39 HG -0.05 0.12 -0.11 -0.04 1.64 1.55 3f2oA1 LEU 39 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3f2oA1 LEU 39 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3f2oA1 LEU 40 H -0.07 0.39 -0.19 -0.55 8.37 7.95 3f2oA1 LEU 40 HA -0.06 0.02 0.27 -0.75 4.35 3.82 3f2oA1 LEU 40 HB2 -0.10 -0.00 0.04 -0.04 1.64 1.54 3f2oA1 LEU 40 HB3 -0.10 0.07 0.07 -0.04 1.64 1.64 3f2oA1 LEU 40 HG -0.11 -0.01 -0.19 -0.04 1.64 1.28 3f2oA1 LEU 40 HD13 -0.17 -0.01 -0.28 -0.04 0.93 0.43 3f2oA1 LEU 40 HD23 -0.13 0.01 -0.36 -0.04 0.89 0.37 3f2oA1 LEU 41 H -0.06 0.51 -0.28 -0.55 8.37 7.99 3f2oA1 LEU 41 HA -0.05 0.01 0.19 -0.75 4.35 3.75 3f2oA1 LEU 41 HB2 -0.04 0.07 0.04 -0.04 1.64 1.67 3f2oA1 LEU 41 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.51 3f2oA1 LEU 41 HG -0.06 0.10 -0.05 -0.04 1.64 1.59 3f2oA1 LEU 41 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 3f2oA1 LEU 41 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 3f2oA1 ASP 42 H -0.04 0.28 -0.47 -0.55 8.40 7.62 3f2oA1 ASP 42 HA -0.02 0.02 0.61 -0.75 4.63 4.49 3f2oA1 ASP 42 HB2 -0.03 0.16 0.14 -0.04 2.71 2.95 3f2oA1 ASP 42 HB3 -0.02 -0.08 -0.11 -0.04 2.70 2.45 3f2oA1 MET 43 H -0.03 0.31 -0.27 -0.55 8.47 7.93 3f2oA1 MET 43 HA -0.02 -0.04 0.39 -0.75 4.52 4.10 3f2oA1 MET 43 HB2 -0.04 0.15 0.06 -0.04 2.15 2.28 3f2oA1 MET 43 HB3 -0.02 0.03 0.00 -0.04 2.03 2.01 3f2oA1 MET 43 HG2 -0.02 -0.08 0.02 -0.04 2.63 2.50 3f2oA1 MET 43 HG3 -0.03 0.18 0.03 -0.04 2.56 2.70 3f2oA1 MET 43 HE3 -0.02 0.02 0.03 -0.04 2.10 2.10 3f2oA1 PRO 44 HA 0.00 0.12 0.58 -0.51 4.44 4.63 3f2oA1 PRO 44 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 3f2oA1 PRO 44 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 3f2oA1 PRO 44 HG2 0.01 -0.02 0.10 -0.04 2.03 2.07 3f2oA1 PRO 44 HG3 0.00 -0.02 0.09 -0.04 2.03 2.07 3f2oA1 PRO 44 HD2 -0.00 0.01 0.23 -0.04 3.68 3.87 3f2oA1 PRO 44 HD3 -0.00 0.14 0.18 -0.04 3.65 3.92 3f2oA1 PRO 45 HA -0.01 0.23 0.47 -0.51 4.44 4.62 3f2oA1 PRO 45 HB2 0.02 0.08 0.07 -0.04 2.28 2.41 3f2oA1 PRO 45 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 3f2oA1 PRO 45 HG2 0.03 -0.03 0.03 -0.04 2.03 2.02 3f2oA1 PRO 45 HG3 0.02 -0.02 0.07 -0.04 2.03 2.06 3f2oA1 PRO 45 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 3f2oA1 PRO 45 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 3f2oA1 VAL 46 H 0.03 0.49 0.31 -0.55 8.24 8.53 3f2oA1 VAL 46 HA 0.05 0.03 0.35 -0.75 4.13 3.80 3f2oA1 VAL 46 HB 0.09 -0.18 0.11 -0.04 2.12 2.11 3f2oA1 VAL 46 HG13 0.10 0.06 0.06 -0.04 0.97 1.14 3f2oA1 VAL 46 HG23 0.15 0.04 -0.18 -0.04 0.95 0.92 3f2oA1 SER 47 H 0.06 0.05 0.18 -0.55 8.46 8.21 3f2oA1 SER 47 HA 0.09 0.15 0.44 -0.75 4.49 4.41 3f2oA1 SER 47 HB2 0.08 -0.02 0.17 -0.04 3.95 4.14 3f2oA1 SER 47 HB3 0.06 0.13 0.17 -0.04 3.93 4.25 3f2oA1 TYR 48 H 0.20 0.19 0.18 -0.55 8.29 8.32 3f2oA1 TYR 48 HA 0.04 0.13 0.55 -0.75 4.56 4.53 3f2oA1 TYR 48 HB2 0.03 0.06 0.18 -0.04 3.06 3.28 3f2oA1 TYR 48 HB3 0.03 -0.02 0.10 -0.04 2.98 3.04 3f2oA1 TYR 48 HD2 0.03 0.02 -0.06 -0.04 7.15 7.09 3f2oA1 TYR 48 HE2 0.03 0.02 -0.02 -0.04 6.85 6.83 3f2oA1 ASP 49 H 0.15 0.09 -0.15 -0.55 8.40 7.94 3f2oA1 ASP 49 HA 0.06 0.09 0.33 -0.75 4.63 4.36 3f2oA1 ASP 49 HB2 0.06 -0.04 0.04 -0.04 2.71 2.72 3f2oA1 ASP 49 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 3f2oA1 VAL 50 H 0.05 0.09 -0.36 -0.55 8.24 7.47 3f2oA1 VAL 50 HA 0.03 0.09 0.48 -0.75 4.13 3.98 3f2oA1 VAL 50 HB 0.09 0.08 0.05 -0.04 2.12 2.30 3f2oA1 VAL 50 HG13 0.14 0.01 -0.09 -0.04 0.97 1.00 3f2oA1 VAL 50 HG23 0.06 -0.01 0.01 -0.04 0.95 0.96 3f2oA1 GLN 51 H 0.00 0.51 -0.09 -0.55 8.47 8.34 3f2oA1 GLN 51 HA 0.06 -0.00 0.40 -0.75 4.36 4.05 3f2oA1 GLN 51 HB2 -0.30 0.06 0.23 -0.04 2.15 2.11 3f2oA1 GLN 51 HB3 -0.15 -0.06 0.10 -0.04 2.02 1.87 3f2oA1 GLN 51 HG2 0.05 0.12 0.06 -0.04 2.40 2.59 3f2oA1 GLN 51 HG3 0.05 0.15 -0.09 -0.04 2.39 2.46 3f2oA1 GLN 51 HE21 0.15 -0.13 -0.08 -0.04 6.97 6.86 3f2oA1 GLN 51 HE22 0.09 0.52 -0.29 -0.04 7.69 7.97 3f2oA1 LEU 52 H -0.21 0.52 -0.30 -0.55 8.37 7.84 3f2oA1 LEU 52 HA -0.18 0.02 0.37 -0.75 4.35 3.80 3f2oA1 LEU 52 HB2 -0.10 0.20 0.10 -0.04 1.64 1.80 3f2oA1 LEU 52 HB3 -0.08 -0.02 -0.00 -0.04 1.64 1.50 3f2oA1 LEU 52 HG -0.60 0.05 -0.00 -0.04 1.64 1.05 3f2oA1 LEU 52 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 3f2oA1 LEU 52 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.72 3f2oA1 LEU 53 H -0.08 0.38 -0.33 -0.55 8.37 7.80 3f2oA1 LEU 53 HA -0.16 0.05 0.54 -0.75 4.35 4.04 3f2oA1 LEU 53 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 3f2oA1 LEU 53 HB3 -0.32 -0.06 0.08 -0.04 1.64 1.30 3f2oA1 LEU 53 HG -0.06 0.16 0.13 -0.04 1.64 1.83 3f2oA1 LEU 53 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.81 3f2oA1 LEU 53 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 3f2oA1 HIS 54 H -0.07 0.39 -0.33 -0.55 8.41 7.86 3f2oA1 HIS 54 HA -0.23 0.07 0.75 -0.75 4.63 4.47 3f2oA1 HIS 54 HB2 -0.22 0.05 0.07 -0.04 3.26 3.13 3f2oA1 HIS 54 HB3 -0.27 -0.06 0.13 -0.04 3.20 2.95 3f2oA1 HIS 54 HD2 -0.29 0.30 -0.08 -0.04 6.97 6.85 3f2oA1 HIS 54 HE1 -0.18 -0.03 -0.09 -0.04 7.75 7.41 3f2oA1 SER 55 H -0.13 0.22 -0.21 -0.55 8.46 7.80 3f2oA1 SER 55 HA -0.34 0.07 0.41 -0.75 4.49 3.87 3f2oA1 SER 55 HB2 -0.11 -0.00 0.24 -0.04 3.95 4.03 3f2oA1 SER 55 HB3 -0.16 -0.01 0.11 -0.04 3.93 3.83 3f2oA1 TRP 56 H -0.16 0.15 0.17 -0.55 7.97 7.58 3f2oA1 TRP 56 HA -0.05 0.08 0.27 -0.75 4.62 4.18 3f2oA1 TRP 56 HB2 0.03 0.02 -0.03 -0.04 3.23 3.22 3f2oA1 TRP 56 HB3 -0.02 0.01 -0.16 -0.04 3.23 3.01 3f2oA1 TRP 56 HD1 0.11 -0.04 -0.42 -0.04 7.22 6.84 3f2oA1 TRP 56 HE1 0.07 0.18 0.02 -0.04 10.20 10.43 3f2oA1 TRP 56 HE3 -0.06 0.12 -0.54 -0.04 7.59 7.07 3f2oA1 TRP 56 HZ2 0.14 -0.01 -0.26 -0.04 7.44 7.27 3f2oA1 TRP 56 HZ3 0.01 0.09 -0.39 -0.04 7.13 6.79 3f2oA1 TRP 56 HH2 0.17 -0.02 -0.26 -0.04 7.19 7.03 3f2oA1 ASN 57 H 0.20 0.69 0.27 -0.55 8.53 9.15 3f2oA1 ASN 57 HA 0.05 0.09 0.73 -0.75 4.76 4.88 3f2oA1 ASN 57 HB2 0.03 0.09 -0.22 -0.04 2.88 2.73 3f2oA1 ASN 57 HB3 0.01 0.09 0.08 -0.04 2.79 2.93 3f2oA1 ASN 57 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 3f2oA1 ASN 57 HD22 -0.02 0.13 -0.11 -0.04 7.74 7.70 3f2oA1 ASN 58 H 0.05 0.25 0.11 -0.55 8.53 8.41 3f2oA1 ASN 58 HA 0.02 0.10 0.42 -0.75 4.76 4.54 3f2oA1 ASN 58 HB2 0.08 0.05 0.11 -0.04 2.88 3.08 3f2oA1 ASN 58 HB3 0.05 0.03 0.05 -0.04 2.79 2.87 3f2oA1 ASN 58 HD21 0.08 0.02 0.08 -0.04 7.03 7.17 3f2oA1 ASN 58 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 3f2oA1 ASN 59 H 0.00 0.06 -0.40 -0.55 8.53 7.64 3f2oA1 ASN 59 HA -0.01 0.24 0.93 -0.75 4.76 5.17 3f2oA1 ASN 59 HB2 -0.01 0.02 0.04 -0.04 2.88 2.88 3f2oA1 ASN 59 HB3 -0.01 0.01 0.18 -0.04 2.79 2.92 3f2oA1 ASN 59 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.88 3f2oA1 ASN 59 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.77 3f2oA1 ASP 60 H -0.03 0.41 -0.53 -0.55 8.40 7.70 3f2oA1 ASP 60 HA -0.06 0.09 0.60 -0.75 4.63 4.51 3f2oA1 ASP 60 HB2 -0.07 -0.02 -0.25 -0.04 2.71 2.33 3f2oA1 ASP 60 HB3 -0.06 0.04 0.15 -0.04 2.70 2.79 3f2oA1 ARG 61 H -0.06 0.27 0.03 -0.55 8.46 8.14 3f2oA1 ARG 61 HA -0.14 0.11 0.99 -0.75 4.34 4.55 3f2oA1 ARG 61 HB2 -0.16 0.15 0.01 -0.04 1.90 1.86 3f2oA1 ARG 61 HB3 -0.14 0.02 -0.15 -0.04 1.80 1.49 3f2oA1 ARG 61 HG2 -0.04 -0.07 -0.18 -0.04 1.67 1.34 3f2oA1 ARG 61 HG3 -0.04 -0.09 -0.29 -0.04 1.67 1.21 3f2oA1 ARG 61 HD2 -0.00 0.34 0.02 -0.04 3.22 3.54 3f2oA1 ARG 61 HD3 -0.01 -0.21 -0.03 -0.04 3.22 2.92 3f2oA1 SER 62 H -0.13 0.73 0.38 -0.55 8.46 8.89 3f2oA1 SER 62 HA -0.04 0.03 0.70 -0.75 4.49 4.43 3f2oA1 SER 62 HB2 0.01 0.29 0.29 -0.04 3.95 4.50 3f2oA1 SER 62 HB3 -0.07 0.04 0.21 -0.04 3.93 4.07 3f2oA1 LEU 63 H -0.05 0.13 0.16 -0.55 8.37 8.06 3f2oA1 LEU 63 HA 0.02 0.26 0.66 -0.75 4.35 4.54 3f2oA1 LEU 63 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 3f2oA1 LEU 63 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 3f2oA1 LEU 63 HG -0.03 -0.00 0.08 -0.04 1.64 1.64 3f2oA1 LEU 63 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3f2oA1 LEU 63 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 3f2oA1 ASN 64 H 0.01 -0.01 -0.35 -0.55 8.53 7.64 3f2oA1 ASN 64 HA 0.27 0.19 0.83 -0.75 4.76 5.30 3f2oA1 ASN 64 HB2 0.08 0.01 0.01 -0.04 2.88 2.93 3f2oA1 ASN 64 HB3 0.13 0.02 0.14 -0.04 2.79 3.03 3f2oA1 ASN 64 HD21 -0.09 0.01 -0.05 -0.04 7.03 6.86 3f2oA1 ASN 64 HD22 0.08 0.04 -0.06 -0.04 7.74 7.76 3f2oA1 VAL 65 H 0.02 0.40 -0.33 -0.55 8.24 7.78 3f2oA1 VAL 65 HA -0.06 0.21 0.93 -0.75 4.13 4.45 3f2oA1 VAL 65 HB -0.06 -0.00 -0.07 -0.04 2.12 1.94 3f2oA1 VAL 65 HG13 -0.11 -0.04 -0.26 -0.04 0.97 0.52 3f2oA1 VAL 65 HG23 -0.38 0.03 -0.21 -0.04 0.95 0.35 3f2oA1 PHE 66 H -0.21 0.48 0.28 -0.55 8.34 8.34 3f2oA1 PHE 66 HA -0.03 0.14 0.46 -0.75 4.62 4.44 3f2oA1 PHE 66 HB2 0.02 0.03 0.08 -0.04 3.15 3.23 3f2oA1 PHE 66 HB3 0.02 0.12 -0.11 -0.04 3.06 3.05 3f2oA1 PHE 66 HD2 -0.20 0.14 -0.30 -0.04 7.28 6.88 3f2oA1 PHE 66 HE2 -0.10 -0.06 -0.12 -0.04 7.38 7.07 3f2oA1 PHE 66 HZ -0.25 -0.02 -0.08 -0.04 7.32 6.94 3f2oA1 VAL 67 H 0.13 0.14 0.08 -0.55 8.24 8.04 3f2oA1 VAL 67 HA 0.07 0.15 0.78 -0.75 4.13 4.39 3f2oA1 VAL 67 HB 0.13 -0.08 0.07 -0.04 2.12 2.20 3f2oA1 VAL 67 HG13 0.15 0.05 -0.14 -0.04 0.97 0.99 3f2oA1 VAL 67 HG23 0.13 0.01 -0.19 -0.04 0.95 0.86 3f2oA1 LYS 68 H 0.03 0.65 0.30 -0.55 8.42 8.83 3f2oA1 LYS 68 HA 0.22 0.00 0.47 -0.75 4.32 4.26 3f2oA1 LYS 68 HB2 0.07 0.21 0.14 -0.04 1.87 2.24 3f2oA1 LYS 68 HB3 0.08 -0.14 -0.03 -0.04 1.79 1.67 3f2oA1 LYS 68 HG2 -0.23 0.00 -0.05 -0.04 1.46 1.14 3f2oA1 LYS 68 HG3 -0.04 0.06 -0.16 -0.04 1.46 1.29 3f2oA1 LYS 68 HD2 0.06 -0.06 -0.05 -0.04 1.69 1.60 3f2oA1 LYS 68 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.52 3f2oA1 LYS 68 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 3f2oA1 LYS 68 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 3f2oA1 GLU 69 H 0.18 0.17 0.18 -0.55 8.60 8.58 3f2oA1 GLU 69 HA 0.10 0.12 0.31 -0.75 4.29 4.06 3f2oA1 GLU 69 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 3f2oA1 GLU 69 HB3 0.07 0.03 -0.19 -0.04 1.99 1.85 3f2oA1 GLU 69 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 3f2oA1 GLU 69 HG3 0.08 0.06 0.06 -0.04 2.34 2.50 3f2oA1 ASP 70 H 0.09 0.06 -0.17 -0.55 8.40 7.84 3f2oA1 ASP 70 HA 0.06 0.16 0.68 -0.75 4.63 4.77 3f2oA1 ASP 70 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 3f2oA1 ASP 70 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 3f2oA1 ASP 71 H 0.10 0.47 -0.68 -0.55 8.40 7.74 3f2oA1 ASP 71 HA 0.12 0.05 0.55 -0.75 4.63 4.59 3f2oA1 ASP 71 HB2 0.07 -0.04 -0.51 -0.04 2.71 2.19 3f2oA1 ASP 71 HB3 0.08 -0.01 0.15 -0.04 2.70 2.88 3f2oA1 LYS 72 H 0.18 0.15 0.05 -0.55 8.42 8.25 3f2oA1 LYS 72 HA 0.13 0.25 0.05 -0.75 4.32 4.00 3f2oA1 LYS 72 HB2 0.10 -0.05 0.08 -0.04 1.87 1.96 3f2oA1 LYS 72 HB3 0.08 0.05 0.12 -0.04 1.79 2.00 3f2oA1 LYS 72 HG2 0.10 0.10 -0.03 -0.04 1.46 1.59 3f2oA1 LYS 72 HG3 0.12 -0.02 0.02 -0.04 1.46 1.53 3f2oA1 LYS 72 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 3f2oA1 LYS 72 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 3f2oA1 LYS 72 HE2 0.10 -0.04 0.03 -0.04 2.99 3.04 3f2oA1 LYS 72 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 3f2oA1 LEU 73 H 0.14 0.02 -0.38 -0.55 8.37 7.61 3f2oA1 LEU 73 HA -0.01 0.13 0.75 -0.75 4.35 4.47 3f2oA1 LEU 73 HB2 0.12 -0.06 0.03 -0.04 1.64 1.69 3f2oA1 LEU 73 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 3f2oA1 LEU 73 HG -0.10 0.30 0.15 -0.04 1.64 1.95 3f2oA1 LEU 73 HD13 -0.25 -0.02 -0.13 -0.04 0.93 0.50 3f2oA1 LEU 73 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 3f2oA1 ILE 74 H 0.17 0.50 0.02 -0.55 8.25 8.38 3f2oA1 ILE 74 HA 0.22 0.37 0.89 -0.75 4.18 4.91 3f2oA1 ILE 74 HB 0.06 0.08 0.14 -0.04 1.89 2.12 3f2oA1 ILE 74 HG12 0.07 0.02 -0.24 -0.04 1.49 1.30 3f2oA1 ILE 74 HG13 0.09 -0.13 -0.16 -0.04 1.21 0.97 3f2oA1 ILE 74 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.52 3f2oA1 ILE 74 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 3f2oA1 PHE 75 H -0.20 0.40 0.31 -0.55 8.34 8.29 3f2oA1 PHE 75 HA -0.24 0.17 1.02 -0.75 4.62 4.82 3f2oA1 PHE 75 HB2 -0.36 0.02 -0.14 -0.04 3.15 2.62 3f2oA1 PHE 75 HB3 -0.46 -0.02 -0.10 -0.04 3.06 2.43 3f2oA1 PHE 75 HD2 -1.27 0.04 -0.27 -0.04 7.28 5.73 3f2oA1 PHE 75 HE2 -0.79 0.00 -0.16 -0.04 7.38 6.39 3f2oA1 PHE 75 HZ -0.58 -0.01 -0.15 -0.04 7.32 6.54 3f2oA1 HIS 76 H -0.39 0.58 0.30 -0.55 8.41 8.35 3f2oA1 HIS 76 HA -0.30 0.37 0.88 -0.75 4.63 4.83 3f2oA1 HIS 76 HB2 -0.49 -0.05 -0.05 -0.04 3.26 2.63 3f2oA1 HIS 76 HB3 -1.34 -0.04 0.07 -0.04 3.20 1.84 3f2oA1 HIS 76 HD2 0.10 -0.07 -0.52 -0.04 6.97 6.44 3f2oA1 HIS 76 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.74 3f2oA1 ARG 77 H -0.36 0.55 0.15 -0.55 8.46 8.26 3f2oA1 ARG 77 HA -0.03 0.18 1.10 -0.75 4.34 4.84 3f2oA1 ARG 77 HB2 0.08 -0.04 -0.02 -0.04 1.90 1.88 3f2oA1 ARG 77 HB3 -0.04 -0.03 0.19 -0.04 1.80 1.87 3f2oA1 ARG 77 HG2 0.04 0.22 -0.17 -0.04 1.67 1.71 3f2oA1 ARG 77 HG3 0.06 -0.02 -0.09 -0.04 1.67 1.58 3f2oA1 ARG 77 HD2 0.11 -0.04 -0.19 -0.04 3.22 3.06 3f2oA1 ARG 77 HD3 0.10 0.04 -0.26 -0.04 3.22 3.05 3f2oA1 HIS 78 H -0.04 0.63 0.28 -0.55 8.41 8.73 3f2oA1 HIS 78 HA 0.15 0.04 0.44 -0.75 4.63 4.50 3f2oA1 HIS 78 HB2 0.07 0.01 0.11 -0.04 3.26 3.41 3f2oA1 HIS 78 HB3 0.06 -0.02 0.01 -0.04 3.20 3.20 3f2oA1 HIS 78 HD2 0.10 0.00 -0.07 -0.04 6.97 6.96 3f2oA1 HIS 78 HE1 -0.09 -0.04 -0.09 -0.04 7.75 7.49 3f2oA1 PRO 79 HA -0.19 0.10 0.29 -0.51 4.44 4.12 3f2oA1 PRO 79 HB2 -0.16 0.01 0.21 -0.04 2.28 2.30 3f2oA1 PRO 79 HB3 -0.56 0.00 0.07 -0.04 2.02 1.49 3f2oA1 PRO 79 HG2 -0.03 0.02 0.04 -0.04 2.03 2.03 3f2oA1 PRO 79 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 3f2oA1 PRO 79 HD2 0.11 0.08 0.13 -0.04 3.68 3.97 3f2oA1 PRO 79 HD3 -0.22 0.12 0.20 -0.04 3.65 3.71 3f2oA1 VAL 80 H 0.03 0.56 0.02 -0.55 8.24 8.30 3f2oA1 VAL 80 HA 0.01 0.01 0.42 -0.75 4.13 3.82 3f2oA1 VAL 80 HB 0.08 0.04 0.05 -0.04 2.12 2.24 3f2oA1 VAL 80 HG13 0.03 0.02 -0.16 -0.04 0.97 0.83 3f2oA1 VAL 80 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 3f2oA1 ALA 81 H 0.01 0.08 0.18 -0.55 8.40 8.13 3f2oA1 ALA 81 HA 0.12 0.07 0.54 -0.75 4.34 4.31 3f2oA1 ALA 81 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3f2oA1 GLN 82 H -0.22 0.11 0.17 -0.55 8.47 7.98 3f2oA1 GLN 82 HA -1.00 -0.03 0.29 -0.75 4.36 2.86 3f2oA1 GLN 82 HB2 -0.14 0.15 -0.01 -0.04 2.15 2.10 3f2oA1 GLN 82 HB3 -0.24 -0.13 0.24 -0.04 2.02 1.85 3f2oA1 GLN 82 HG2 -0.16 -0.04 -0.04 -0.04 2.40 2.12 3f2oA1 GLN 82 HG3 -0.13 0.03 0.00 -0.04 2.39 2.25 3f2oA1 GLN 82 HE21 -0.08 0.02 0.04 -0.04 6.97 6.91 3f2oA1 GLN 82 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 3f2oA1 SER 83 H -0.02 0.24 -0.06 -0.55 8.46 8.06 3f2oA1 SER 83 HA -0.04 0.19 0.89 -0.75 4.49 4.77 3f2oA1 SER 83 HB2 0.12 0.06 -0.35 -0.04 3.95 3.73 3f2oA1 SER 83 HB3 0.12 0.10 -0.17 -0.04 3.93 3.94 3f2oA1 THR 84 H -0.18 0.65 0.35 -0.55 8.28 8.54 3f2oA1 THR 84 HA 0.11 0.28 1.01 -0.75 4.39 5.03 3f2oA1 THR 84 HB -0.10 -0.09 0.04 -0.04 4.32 4.13 3f2oA1 THR 84 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 3f2oA1 ASP 85 H 0.08 0.57 0.36 -0.55 8.40 8.86 3f2oA1 ASP 85 HA 0.06 0.28 1.17 -0.75 4.63 5.39 3f2oA1 ASP 85 HB2 0.04 0.04 0.01 -0.04 2.71 2.77 3f2oA1 ASP 85 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.63 3f2oA1 ALA 86 H -0.05 0.67 0.44 -0.55 8.40 8.91 3f2oA1 ALA 86 HA -0.18 0.28 1.07 -0.75 4.34 4.76 3f2oA1 ALA 86 HB3 -0.02 -0.05 0.01 -0.04 1.41 1.31 3f2oA1 ILE 87 H -0.27 0.40 0.31 -0.55 8.25 8.14 3f2oA1 ILE 87 HA -0.22 0.16 0.82 -0.75 4.18 4.19 3f2oA1 ILE 87 HB -0.65 0.01 -0.12 -0.04 1.89 1.09 3f2oA1 ILE 87 HG12 -0.13 0.06 -0.10 -0.04 1.49 1.27 3f2oA1 ILE 87 HG13 -0.19 0.24 0.09 -0.04 1.21 1.31 3f2oA1 ILE 87 HG23 -1.80 -0.03 -0.12 -0.04 0.93 -1.06 3f2oA1 ILE 87 HD13 -0.35 -0.04 -0.30 -0.04 0.88 0.15 3f2oA1 ARG 88 H -0.04 0.60 0.34 -0.55 8.46 8.82 3f2oA1 ARG 88 HA 0.21 0.32 1.06 -0.75 4.34 5.17 3f2oA1 ARG 88 HB2 -0.10 -0.01 0.11 -0.04 1.90 1.86 3f2oA1 ARG 88 HB3 -0.01 0.10 0.07 -0.04 1.80 1.91 3f2oA1 ARG 88 HG2 0.09 0.05 -0.09 -0.04 1.67 1.68 3f2oA1 ARG 88 HG3 -0.02 -0.11 -0.19 -0.04 1.67 1.31 3f2oA1 ARG 88 HD2 -0.59 -0.02 -0.14 -0.04 3.22 2.43 3f2oA1 ARG 88 HD3 -0.08 0.07 -0.23 -0.04 3.22 2.94 3f2oA1 GLY 89 H 0.15 0.41 0.20 -0.55 8.43 8.64 3f2oA1 GLY 89 HA2 0.06 0.06 0.48 -0.51 4.01 4.09 3f2oA1 GLY 89 HA3 -0.15 0.04 0.31 -0.51 4.01 3.70 3f2oA1 LYS 90 H -0.10 0.56 -0.04 -0.55 8.42 8.29 3f2oA1 LYS 90 HA -0.01 -0.01 0.22 -0.75 4.32 3.77 3f2oA1 LYS 90 HB2 -0.15 0.08 -0.01 -0.04 1.87 1.76 3f2oA1 LYS 90 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.63 3f2oA1 LYS 90 HG2 -0.03 -0.16 -0.03 -0.04 1.46 1.20 3f2oA1 LYS 90 HG3 -0.02 0.18 -0.30 -0.04 1.46 1.29 3f2oA1 LYS 90 HD2 -0.10 0.07 -0.14 -0.04 1.69 1.48 3f2oA1 LYS 90 HD3 -0.07 -0.09 -0.00 -0.04 1.68 1.48 3f2oA1 LYS 90 HE2 -0.01 -0.16 0.00 -0.04 2.99 2.78 3f2oA1 LYS 90 HE3 0.00 0.19 -0.12 -0.04 2.99 3.02 3f2oA1 VAL 91 H -0.23 0.10 -0.24 -0.55 8.24 7.33 3f2oA1 VAL 91 HA -0.29 0.18 0.97 -0.75 4.13 4.22 3f2oA1 VAL 91 HB -0.47 -0.05 0.05 -0.04 2.12 1.61 3f2oA1 VAL 91 HG13 -0.53 -0.02 -0.24 -0.04 0.97 0.14 3f2oA1 VAL 91 HG23 -0.45 0.02 -0.11 -0.04 0.95 0.37 3f2oA1 GLY 92 H -0.59 0.18 0.10 -0.55 8.43 7.57 3f2oA1 GLY 92 HA2 -1.28 0.31 0.67 -0.51 4.01 3.20 3f2oA1 GLY 92 HA3 -1.59 -0.02 0.11 -0.51 4.01 2.00 3f2oA1 TYR 93 H -0.50 0.78 0.26 -0.55 8.29 8.28 3f2oA1 TYR 93 HA -0.20 0.02 0.56 -0.75 4.56 4.19 3f2oA1 TYR 93 HB2 -0.12 0.00 0.07 -0.04 3.06 2.96 3f2oA1 TYR 93 HB3 -0.28 0.00 0.02 -0.04 2.98 2.68 3f2oA1 TYR 93 HD2 -0.29 0.02 -0.01 -0.04 7.15 6.82 3f2oA1 TYR 93 HE2 -0.27 -0.02 -0.02 -0.04 6.85 6.50 3f2oA1 THR 94 H 0.06 0.04 0.26 -0.55 8.28 8.09 3f2oA1 THR 94 HA 0.01 0.43 0.99 -0.75 4.39 5.06 3f2oA1 THR 94 HB 0.01 0.01 0.10 -0.04 4.32 4.40 3f2oA1 THR 94 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 3f2oA1 ARG 95 H 0.14 0.11 0.22 -0.55 8.46 8.38 3f2oA1 ARG 95 HA 0.07 0.09 0.47 -0.75 4.34 4.21 3f2oA1 ARG 95 HB2 0.04 -0.09 0.12 -0.04 1.90 1.93 3f2oA1 ARG 95 HB3 0.04 0.19 -0.07 -0.04 1.80 1.92 3f2oA1 ARG 95 HG2 0.06 -0.05 -0.14 -0.04 1.67 1.50 3f2oA1 ARG 95 HG3 0.09 0.00 -0.10 -0.04 1.67 1.63 3f2oA1 ARG 95 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 3f2oA1 ARG 95 HD3 0.03 0.03 -0.05 -0.04 3.22 3.20 3f2oA1 GLY 96 H 0.03 0.05 0.13 -0.55 8.43 8.09 3f2oA1 GLY 96 HA2 -0.05 0.03 0.40 -0.51 4.01 3.89 3f2oA1 GLY 96 HA3 -0.05 0.19 0.59 -0.51 4.01 4.23 3f2oA1 LEU 97 H -0.22 0.68 0.34 -0.55 8.37 8.63 3f2oA1 LEU 97 HA -0.12 0.21 1.09 -0.75 4.35 4.78 3f2oA1 LEU 97 HB2 -0.11 -0.11 0.03 -0.04 1.64 1.41 3f2oA1 LEU 97 HB3 -0.16 0.02 0.14 -0.04 1.64 1.61 3f2oA1 LEU 97 HG -0.16 0.05 -0.33 -0.04 1.64 1.16 3f2oA1 LEU 97 HD13 -0.12 0.01 -0.18 -0.04 0.93 0.60 3f2oA1 LEU 97 HD23 -0.11 -0.01 -0.24 -0.04 0.89 0.50 3f2oA1 HIS 98 H -0.08 0.60 0.31 -0.55 8.41 8.70 3f2oA1 HIS 98 HA -0.17 0.24 1.10 -0.75 4.63 5.05 3f2oA1 HIS 98 HB2 -0.15 -0.01 0.15 -0.04 3.26 3.21 3f2oA1 HIS 98 HB3 -0.12 0.04 0.04 -0.04 3.20 3.11 3f2oA1 HIS 98 HD2 -0.08 0.06 -0.29 -0.04 6.97 6.61 3f2oA1 HIS 98 HE1 0.14 -0.03 -0.07 -0.04 7.75 7.76 3f2oA1 VAL 99 H -0.30 0.61 0.39 -0.55 8.24 8.39 3f2oA1 VAL 99 HA -0.35 0.40 1.23 -0.75 4.13 4.66 3f2oA1 VAL 99 HB -0.20 -0.03 0.11 -0.04 2.12 1.95 3f2oA1 VAL 99 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.59 3f2oA1 VAL 99 HG23 -0.17 -0.02 -0.19 -0.04 0.95 0.53 3f2oA1 TRP 100 H -0.58 0.50 0.37 -0.55 7.97 7.72 3f2oA1 TRP 100 HA -0.15 0.14 0.92 -0.75 4.62 4.78 3f2oA1 TRP 100 HB2 -0.04 0.04 -0.17 -0.04 3.23 3.02 3f2oA1 TRP 100 HB3 -0.00 -0.03 -0.04 -0.04 3.23 3.11 3f2oA1 TRP 100 HD1 0.01 0.05 -0.35 -0.04 7.22 6.89 3f2oA1 TRP 100 HE1 0.19 0.04 -0.02 -0.04 10.20 10.37 3f2oA1 TRP 100 HE3 -0.01 -0.07 -0.27 -0.04 7.59 7.20 3f2oA1 TRP 100 HZ2 0.17 0.14 0.00 -0.04 7.44 7.72 3f2oA1 TRP 100 HZ3 -0.14 -0.02 -0.09 -0.04 7.13 6.85 3f2oA1 TRP 100 HH2 0.11 -0.00 -0.14 -0.04 7.19 7.12 3f2oA1 GLN 101 H 0.17 0.76 0.32 -0.55 8.47 9.17 3f2oA1 GLN 101 HA 0.01 0.21 1.01 -0.75 4.36 4.84 3f2oA1 GLN 101 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 3f2oA1 GLN 101 HB3 0.06 -0.06 0.19 -0.04 2.02 2.16 3f2oA1 GLN 101 HG2 0.02 -0.01 -0.34 -0.04 2.40 2.03 3f2oA1 GLN 101 HG3 0.01 0.08 0.02 -0.04 2.39 2.45 3f2oA1 GLN 101 HE21 0.04 -0.02 -0.07 -0.04 6.97 6.89 3f2oA1 GLN 101 HE22 0.05 -0.01 -0.09 -0.04 7.69 7.59 3f2oA1 ILE 102 H -0.18 0.57 0.43 -0.55 8.25 8.52 3f2oA1 ILE 102 HA 0.10 0.34 1.07 -0.75 4.18 4.95 3f2oA1 ILE 102 HB -0.71 -0.02 0.09 -0.04 1.89 1.21 3f2oA1 ILE 102 HG12 0.32 -0.08 -0.19 -0.04 1.49 1.50 3f2oA1 ILE 102 HG13 0.39 -0.01 -0.05 -0.04 1.21 1.49 3f2oA1 ILE 102 HG23 0.25 0.01 -0.17 -0.04 0.93 0.98 3f2oA1 ILE 102 HD13 0.47 0.02 -0.03 -0.04 0.88 1.30 3f2oA1 THR 103 H 0.09 0.59 0.33 -0.55 8.28 8.75 3f2oA1 THR 103 HA 0.08 0.36 0.94 -0.75 4.39 5.01 3f2oA1 THR 103 HB 0.06 -0.09 0.16 -0.04 4.32 4.42 3f2oA1 THR 103 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 3f2oA1 TRP 104 H 0.24 0.85 0.19 -0.55 7.97 8.70 3f2oA1 TRP 104 HA -0.02 0.13 0.86 -0.75 4.62 4.84 3f2oA1 TRP 104 HB2 0.07 -0.02 -0.25 -0.04 3.23 2.99 3f2oA1 TRP 104 HB3 0.08 0.05 0.05 -0.04 3.23 3.38 3f2oA1 TRP 104 HD1 -0.08 0.00 -0.23 -0.04 7.22 6.87 3f2oA1 TRP 104 HE1 -0.09 0.44 -0.12 -0.04 10.20 10.39 3f2oA1 TRP 104 HE3 0.18 0.00 -0.12 -0.04 7.59 7.61 3f2oA1 TRP 104 HZ2 0.04 -0.04 0.15 -0.04 7.44 7.55 3f2oA1 TRP 104 HZ3 0.18 0.10 -0.13 -0.04 7.13 7.24 3f2oA1 TRP 104 HH2 0.10 0.30 0.20 -0.04 7.19 7.75 3f2oA1 ALA 105 H 0.23 0.21 0.13 -0.55 8.40 8.43 3f2oA1 ALA 105 HA 0.06 0.02 0.39 -0.75 4.34 4.06 3f2oA1 ALA 105 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 3f2oA1 MET 106 H -0.05 0.12 0.22 -0.55 8.47 8.22 3f2oA1 MET 106 HA -0.22 0.17 0.31 -0.75 4.52 4.02 3f2oA1 MET 106 HB2 -0.11 0.08 0.16 -0.04 2.15 2.24 3f2oA1 MET 106 HB3 -0.10 -0.08 0.15 -0.04 2.03 1.95 3f2oA1 MET 106 HG2 -0.13 0.01 0.00 -0.04 2.63 2.48 3f2oA1 MET 106 HG3 -0.16 -0.03 -0.17 -0.04 2.56 2.16 3f2oA1 MET 106 HE3 -0.15 0.00 -0.01 -0.04 2.10 1.90 3f2oA1 ARG 107 H -0.13 0.04 -0.24 -0.55 8.46 7.59 3f2oA1 ARG 107 HA -0.31 0.10 0.33 -0.75 4.34 3.71 3f2oA1 ARG 107 HB2 -0.12 0.04 0.11 -0.04 1.90 1.89 3f2oA1 ARG 107 HB3 -0.10 -0.02 0.08 -0.04 1.80 1.71 3f2oA1 ARG 107 HG2 -0.07 -0.10 -0.09 -0.04 1.67 1.37 3f2oA1 ARG 107 HG3 -0.06 0.07 -0.24 -0.04 1.67 1.40 3f2oA1 ARG 107 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 3f2oA1 ARG 107 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3f2oA1 GLN 108 H -0.25 0.64 -0.53 -0.55 8.47 7.79 3f2oA1 GLN 108 HA -1.64 0.19 0.86 -0.75 4.36 3.01 3f2oA1 GLN 108 HB2 0.08 0.06 0.09 -0.04 2.15 2.35 3f2oA1 GLN 108 HB3 0.08 -0.07 0.18 -0.04 2.02 2.18 3f2oA1 GLN 108 HG2 0.12 0.10 -0.14 -0.04 2.40 2.45 3f2oA1 GLN 108 HG3 -0.01 -0.11 -0.15 -0.04 2.39 2.08 3f2oA1 GLN 108 HE21 0.11 0.13 0.07 -0.04 6.97 7.23 3f2oA1 GLN 108 HE22 0.26 0.01 -0.06 -0.04 7.69 7.85 3f2oA1 ARG 109 H -0.57 0.33 -0.17 -0.55 8.46 7.50 3f2oA1 ARG 109 HA -0.14 0.12 0.78 -0.75 4.34 4.35 3f2oA1 ARG 109 HB2 -0.44 0.18 0.13 -0.04 1.90 1.73 3f2oA1 ARG 109 HB3 -0.52 -0.08 -0.03 -0.04 1.80 1.13 3f2oA1 ARG 109 HG2 -1.76 -0.06 -0.10 -0.04 1.67 -0.29 3f2oA1 ARG 109 HG3 -0.63 0.09 -0.28 -0.04 1.67 0.81 3f2oA1 ARG 109 HD2 -0.43 0.01 -0.01 -0.04 3.22 2.76 3f2oA1 ARG 109 HD3 -0.66 -0.09 -0.05 -0.04 3.22 2.38 3f2oA1 GLY 110 H -0.58 0.10 -0.06 -0.55 8.43 7.35 3f2oA1 GLY 110 HA2 0.05 0.06 0.24 -0.51 4.01 3.86 3f2oA1 GLY 110 HA3 0.25 -0.01 0.30 -0.51 4.01 4.03 3f2oA1 THR 111 H 0.01 0.11 0.12 -0.55 8.28 7.97 3f2oA1 THR 111 HA -0.16 0.16 0.38 -0.75 4.39 4.02 3f2oA1 THR 111 HB -0.22 0.04 0.03 -0.04 4.32 4.13 3f2oA1 THR 111 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 3f2oA1 HIS 112 H 0.07 0.13 -0.21 -0.55 8.41 7.85 3f2oA1 HIS 112 HA -0.05 0.11 0.70 -0.75 4.63 4.63 3f2oA1 HIS 112 HB2 0.05 -0.05 -0.00 -0.04 3.26 3.22 3f2oA1 HIS 112 HB3 0.00 0.04 -0.22 -0.04 3.20 2.98 3f2oA1 HIS 112 HD2 -0.05 -0.05 -0.26 -0.04 6.97 6.56 3f2oA1 HIS 112 HE1 0.08 -0.02 -0.14 -0.04 7.75 7.63 3f2oA1 ALA 113 H -0.17 0.12 0.01 -0.55 8.40 7.81 3f2oA1 ALA 113 HA 0.04 0.24 0.97 -0.75 4.34 4.84 3f2oA1 ALA 113 HB3 -1.05 0.02 0.13 -0.04 1.41 0.47 3f2oA1 VAL 114 H 0.37 0.65 0.33 -0.55 8.24 9.04 3f2oA1 VAL 114 HA 0.09 0.31 1.17 -0.75 4.13 4.94 3f2oA1 VAL 114 HB 0.22 -0.15 0.00 -0.04 2.12 2.15 3f2oA1 VAL 114 HG13 0.25 0.10 -0.37 -0.04 0.97 0.91 3f2oA1 VAL 114 HG23 0.09 -0.01 -0.29 -0.04 0.95 0.69 3f2oA1 VAL 115 H 0.31 0.64 0.34 -0.55 8.24 8.98 3f2oA1 VAL 115 HA 0.54 0.20 1.16 -0.75 4.13 5.28 3f2oA1 VAL 115 HB 0.51 0.02 0.11 -0.04 2.12 2.72 3f2oA1 VAL 115 HG13 0.79 0.01 -0.10 -0.04 0.97 1.63 3f2oA1 VAL 115 HG23 0.68 -0.01 -0.20 -0.04 0.95 1.38 3f2oA1 GLY 116 H 0.55 0.61 0.30 -0.55 8.43 9.35 3f2oA1 GLY 116 HA2 0.61 -0.00 0.49 -0.51 4.01 4.60 3f2oA1 GLY 116 HA3 0.48 0.32 0.63 -0.51 4.01 4.93 3f2oA1 VAL 117 H 0.37 0.49 0.33 -0.55 8.24 8.88 3f2oA1 VAL 117 HA 0.38 0.28 0.89 -0.75 4.13 4.93 3f2oA1 VAL 117 HB 0.22 -0.02 -0.03 -0.04 2.12 2.25 3f2oA1 VAL 117 HG13 0.45 -0.02 -0.29 -0.04 0.97 1.06 3f2oA1 VAL 117 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 3f2oA1 ALA 118 H 0.31 0.59 0.34 -0.55 8.40 9.10 3f2oA1 ALA 118 HA 0.48 0.13 0.93 -0.75 4.34 5.13 3f2oA1 ALA 118 HB3 0.19 0.00 -0.06 -0.04 1.41 1.50 3f2oA1 THR 119 H 0.40 0.44 0.30 -0.55 8.28 8.87 3f2oA1 THR 119 HA 0.30 0.35 0.87 -0.75 4.39 5.16 3f2oA1 THR 119 HB 0.18 -0.02 0.22 -0.04 4.32 4.66 3f2oA1 THR 119 HG23 0.36 0.04 0.07 -0.04 1.22 1.65 3f2oA1 ALA 120 H 0.17 0.19 0.17 -0.55 8.40 8.39 3f2oA1 ALA 120 HA -0.26 0.15 0.41 -0.75 4.34 3.90 3f2oA1 ALA 120 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 3f2oA1 ASP 121 H 0.06 -0.01 -0.30 -0.55 8.40 7.60 3f2oA1 ASP 121 HA 0.00 0.20 0.63 -0.75 4.63 4.72 3f2oA1 ASP 121 HB2 0.05 -0.04 -0.05 -0.04 2.71 2.63 3f2oA1 ASP 121 HB3 0.03 0.00 0.04 -0.04 2.70 2.72 3f2oA1 ALA 122 H 0.04 0.24 -0.33 -0.55 8.40 7.80 3f2oA1 ALA 122 HA 0.01 -0.05 0.43 -0.75 4.34 3.97 3f2oA1 ALA 122 HB3 0.05 0.05 -0.09 -0.04 1.41 1.38 3f2oA1 PRO 123 HA -0.00 0.12 0.52 -0.51 4.44 4.57 3f2oA1 PRO 123 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.29 3f2oA1 PRO 123 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 3f2oA1 PRO 123 HG2 -0.02 0.03 0.01 -0.04 2.03 2.00 3f2oA1 PRO 123 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 3f2oA1 PRO 123 HD2 -0.01 -0.00 0.11 -0.04 3.68 3.73 3f2oA1 PRO 123 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 3f2oA1 LEU 124 H 0.01 0.13 0.11 -0.55 8.37 8.07 3f2oA1 LEU 124 HA -0.01 0.16 0.50 -0.75 4.35 4.24 3f2oA1 LEU 124 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.51 3f2oA1 LEU 124 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 3f2oA1 LEU 124 HG -0.04 0.14 -0.23 -0.04 1.64 1.48 3f2oA1 LEU 124 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.50 3f2oA1 LEU 124 HD23 -0.03 0.00 -0.42 -0.04 0.89 0.40 3f2oA1 HIS 125 H 0.05 0.19 -0.08 -0.55 8.41 8.02 3f2oA1 HIS 125 HA -0.02 0.39 0.83 -0.75 4.63 5.08 3f2oA1 HIS 125 HB2 -0.03 -0.02 -0.04 -0.04 3.26 3.14 3f2oA1 HIS 125 HB3 -0.02 -0.07 -0.00 -0.04 3.20 3.06 3f2oA1 HIS 125 HD2 -0.02 -0.05 -0.21 -0.04 6.97 6.64 3f2oA1 HIS 125 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 3f2oA1 SER 126 H -0.61 0.61 0.35 -0.55 8.46 8.26 3f2oA1 SER 126 HA -0.27 0.05 0.39 -0.75 4.49 3.91 3f2oA1 SER 126 HB2 -0.14 0.00 -0.05 -0.04 3.95 3.72 3f2oA1 SER 126 HB3 -0.19 -0.05 -0.09 -0.04 3.93 3.56 3f2oA1 VAL 127 H -0.16 0.06 0.13 -0.55 8.24 7.71 3f2oA1 VAL 127 HA -0.12 0.23 0.76 -0.75 4.13 4.25 3f2oA1 VAL 127 HB -0.05 0.05 0.18 -0.04 2.12 2.25 3f2oA1 VAL 127 HG13 0.04 -0.01 0.05 -0.04 0.97 1.01 3f2oA1 VAL 127 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 3f2oA1 GLY 128 H -0.19 0.45 0.02 -0.55 8.43 8.17 3f2oA1 GLY 128 HA2 -0.34 -0.05 0.25 -0.51 4.01 3.36 3f2oA1 GLY 128 HA3 -0.17 0.09 0.31 -0.51 4.01 3.73 3f2oA1 TYR 129 H -0.12 0.16 0.05 -0.55 8.29 7.83 3f2oA1 TYR 129 HA -0.13 0.19 0.63 -0.75 4.56 4.50 3f2oA1 TYR 129 HB2 0.00 -0.01 0.14 -0.04 3.06 3.15 3f2oA1 TYR 129 HB3 0.04 0.00 -0.04 -0.04 2.98 2.95 3f2oA1 TYR 129 HD2 0.04 0.13 -0.04 -0.04 7.15 7.24 3f2oA1 TYR 129 HE2 0.02 0.14 0.10 -0.04 6.85 7.08 3f2oA1 THR 130 H -0.20 0.26 0.05 -0.55 8.28 7.85 3f2oA1 THR 130 HA -0.57 0.21 0.77 -0.75 4.39 4.05 3f2oA1 THR 130 HB -0.16 0.06 -0.50 -0.04 4.32 3.69 3f2oA1 THR 130 HG23 -0.11 -0.01 -0.39 -0.04 1.22 0.66 3f2oA1 THR 131 H -0.15 0.22 -0.08 -0.55 8.28 7.72 3f2oA1 THR 131 HA -0.03 0.13 0.54 -0.75 4.39 4.28 3f2oA1 THR 131 HB -0.36 0.10 -0.08 -0.04 4.32 3.94 3f2oA1 THR 131 HG23 -0.26 0.01 -0.11 -0.04 1.22 0.81 3f2oA1 LEU 132 H -0.02 0.37 -0.35 -0.55 8.37 7.82 3f2oA1 LEU 132 HA -0.04 0.04 -0.06 -0.75 4.35 3.53 3f2oA1 LEU 132 HB2 -0.04 0.02 -0.22 -0.04 1.64 1.35 3f2oA1 LEU 132 HB3 0.02 -0.05 -0.14 -0.04 1.64 1.43 3f2oA1 LEU 132 HG 0.01 0.05 -0.48 -0.04 1.64 1.18 3f2oA1 LEU 132 HD13 -0.04 -0.00 -0.34 -0.04 0.93 0.50 3f2oA1 LEU 132 HD23 -0.01 -0.03 -0.56 -0.04 0.89 0.25 3f2oA1 VAL 133 H 0.08 0.07 -0.33 -0.55 8.24 7.51 3f2oA1 VAL 133 HA 0.08 0.07 0.43 -0.75 4.13 3.95 3f2oA1 VAL 133 HB 0.19 -0.05 -0.20 -0.04 2.12 2.01 3f2oA1 VAL 133 HG13 0.26 0.00 -0.53 -0.04 0.97 0.66 3f2oA1 VAL 133 HG23 0.15 0.00 -0.42 -0.04 0.95 0.65 3f2oA1 GLY 134 H 0.02 0.11 -0.05 -0.55 8.43 7.95 3f2oA1 GLY 134 HA2 -0.00 0.29 0.01 -0.51 4.01 3.79 3f2oA1 GLY 134 HA3 0.18 0.21 0.50 -0.51 4.01 4.38 3f2oA1 ASN 135 H -0.02 0.45 -0.34 -0.55 8.53 8.07 3f2oA1 ASN 135 HA -0.02 0.02 0.52 -0.75 4.76 4.52 3f2oA1 ASN 135 HB2 -0.04 0.25 -0.02 -0.04 2.88 3.02 3f2oA1 ASN 135 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.67 3f2oA1 ASN 135 HD21 -0.08 -0.10 -0.26 -0.04 7.03 6.55 3f2oA1 ASN 135 HD22 -0.07 0.01 -0.28 -0.04 7.74 7.35 3f2oA1 ASN 136 H -0.15 0.27 -0.31 -0.55 8.53 7.80 3f2oA1 ASN 136 HA -0.09 0.18 0.73 -0.75 4.76 4.83 3f2oA1 ASN 136 HB2 -0.05 -0.06 0.13 -0.04 2.88 2.85 3f2oA1 ASN 136 HB3 -0.05 0.21 -0.16 -0.04 2.79 2.75 3f2oA1 ASN 136 HD21 -0.02 0.13 -0.07 -0.04 7.03 7.02 3f2oA1 ASN 136 HD22 -0.04 0.08 -0.16 -0.04 7.74 7.58 3f2oA1 HIS 137 H -0.02 0.22 0.16 -0.55 8.41 8.23 3f2oA1 HIS 137 HA -0.47 0.16 0.47 -0.75 4.63 4.04 3f2oA1 HIS 137 HB2 -0.11 -0.01 0.14 -0.04 3.26 3.23 3f2oA1 HIS 137 HB3 -0.07 0.03 0.01 -0.04 3.20 3.13 3f2oA1 HIS 137 HD2 0.07 -0.01 0.01 -0.04 6.97 7.00 3f2oA1 HIS 137 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 3f2oA1 GLU 138 H -0.15 -0.01 -0.42 -0.55 8.60 7.48 3f2oA1 GLU 138 HA -0.04 0.20 0.56 -0.75 4.29 4.26 3f2oA1 GLU 138 HB2 -0.01 0.03 -0.04 -0.04 2.09 2.03 3f2oA1 GLU 138 HB3 0.07 -0.09 0.05 -0.04 1.99 1.97 3f2oA1 GLU 138 HG2 0.01 -0.11 -0.10 -0.04 2.34 2.11 3f2oA1 GLU 138 HG3 0.03 0.13 -0.27 -0.04 2.34 2.20 3f2oA1 SER 139 H -0.54 0.31 -0.18 -0.55 8.46 7.50 3f2oA1 SER 139 HA 0.25 0.26 0.92 -0.75 4.49 5.16 3f2oA1 SER 139 HB2 0.12 0.05 -0.02 -0.04 3.95 4.06 3f2oA1 SER 139 HB3 0.07 0.12 -0.20 -0.04 3.93 3.87 3f2oA1 TRP 140 H 0.43 0.65 0.22 -0.55 7.97 8.72 3f2oA1 TRP 140 HA -0.24 0.31 1.02 -0.75 4.62 4.96 3f2oA1 TRP 140 HB2 -0.39 -0.09 0.10 -0.04 3.23 2.81 3f2oA1 TRP 140 HB3 -1.89 0.04 -0.04 -0.04 3.23 1.29 3f2oA1 TRP 140 HD1 -1.03 0.02 -0.07 -0.04 7.22 6.10 3f2oA1 TRP 140 HE1 -0.93 0.07 -0.10 -0.04 10.20 9.19 3f2oA1 TRP 140 HE3 -0.05 0.16 -0.18 -0.04 7.59 7.48 3f2oA1 TRP 140 HZ2 -0.22 0.06 -0.10 -0.04 7.44 7.15 3f2oA1 TRP 140 HZ3 0.03 -0.07 -0.26 -0.04 7.13 6.79 3f2oA1 TRP 140 HH2 -0.00 -0.01 -0.09 -0.04 7.19 7.04 3f2oA1 GLY 141 H 0.32 0.72 0.26 -0.55 8.43 9.19 3f2oA1 GLY 141 HA2 0.49 0.21 0.79 -0.51 4.01 4.99 3f2oA1 GLY 141 HA3 0.36 0.06 -0.04 -0.51 4.01 3.88 3f2oA1 TRP 142 H 0.57 0.72 0.30 -0.55 7.97 9.02 3f2oA1 TRP 142 HA 0.12 0.23 0.90 -0.75 4.62 5.11 3f2oA1 TRP 142 HB2 -0.16 -0.03 0.01 -0.04 3.23 3.01 3f2oA1 TRP 142 HB3 -0.22 -0.00 0.22 -0.04 3.23 3.18 3f2oA1 TRP 142 HD1 -0.03 0.07 -0.25 -0.04 7.22 6.96 3f2oA1 TRP 142 HE1 -0.04 0.28 -0.11 -0.04 10.20 10.29 3f2oA1 TRP 142 HE3 -1.59 -0.02 -0.08 -0.04 7.59 5.86 3f2oA1 TRP 142 HZ2 -0.18 0.10 -0.07 -0.04 7.44 7.25 3f2oA1 TRP 142 HZ3 -0.91 -0.04 -0.10 -0.04 7.13 6.04 3f2oA1 TRP 142 HH2 -0.20 -0.03 -0.08 -0.04 7.19 6.84 3f2oA1 ASP 143 H 0.35 0.87 0.30 -0.55 8.40 9.38 3f2oA1 ASP 143 HA -0.05 0.14 0.79 -0.75 4.63 4.76 3f2oA1 ASP 143 HB2 0.26 0.06 0.07 -0.04 2.71 3.06 3f2oA1 ASP 143 HB3 0.20 -0.03 0.22 -0.04 2.70 3.05 3f2oA1 LEU 144 H -0.41 0.65 0.37 -0.55 8.37 8.44 3f2oA1 LEU 144 HA -1.20 0.11 0.21 -0.75 4.35 2.72 3f2oA1 LEU 144 HB2 -0.57 -0.03 0.15 -0.04 1.64 1.14 3f2oA1 LEU 144 HB3 -0.66 0.02 0.08 -0.04 1.64 1.04 3f2oA1 LEU 144 HG -0.44 0.12 0.04 -0.04 1.64 1.32 3f2oA1 LEU 144 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.48 3f2oA1 LEU 144 HD23 -1.16 -0.02 -0.10 -0.04 0.89 -0.42 3f2oA1 GLY 145 H -0.30 0.01 -0.00 -0.55 8.43 7.59 3f2oA1 GLY 145 HA2 -0.21 0.11 0.45 -0.51 4.01 3.85 3f2oA1 GLY 145 HA3 -0.21 0.03 0.27 -0.51 4.01 3.59 3f2oA1 ARG 146 H -0.10 -0.04 -0.16 -0.55 8.46 7.61 3f2oA1 ARG 146 HA -0.02 0.15 0.58 -0.75 4.34 4.29 3f2oA1 ARG 146 HB2 0.09 -0.07 0.04 -0.04 1.90 1.92 3f2oA1 ARG 146 HB3 0.08 0.05 -0.02 -0.04 1.80 1.87 3f2oA1 ARG 146 HG2 0.00 0.05 -0.01 -0.04 1.67 1.66 3f2oA1 ARG 146 HG3 -0.05 -0.06 -0.05 -0.04 1.67 1.46 3f2oA1 ARG 146 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.20 3f2oA1 ARG 146 HD3 0.14 0.02 -0.04 -0.04 3.22 3.30 3f2oA1 ASN 147 H -0.08 0.18 -0.40 -0.55 8.53 7.68 3f2oA1 ASN 147 HA 0.30 0.06 0.37 -0.75 4.76 4.73 3f2oA1 ASN 147 HB2 0.05 0.16 0.31 -0.04 2.88 3.37 3f2oA1 ASN 147 HB3 0.10 0.08 0.25 -0.04 2.79 3.18 3f2oA1 ASN 147 HD21 0.15 0.31 0.22 -0.04 7.03 7.66 3f2oA1 ASN 147 HD22 0.16 -0.02 0.15 -0.04 7.74 7.99 3f2oA1 ARG 148 H 0.22 0.24 0.09 -0.55 8.46 8.46 3f2oA1 ARG 148 HA 0.07 0.33 1.02 -0.75 4.34 5.01 3f2oA1 ARG 148 HB2 0.19 -0.16 -0.09 -0.04 1.90 1.80 3f2oA1 ARG 148 HB3 -0.24 0.01 -0.13 -0.04 1.80 1.40 3f2oA1 ARG 148 HG2 0.06 0.16 -0.54 -0.04 1.67 1.30 3f2oA1 ARG 148 HG3 0.04 -0.08 -0.17 -0.04 1.67 1.42 3f2oA1 ARG 148 HD2 -0.00 0.14 -0.15 -0.04 3.22 3.16 3f2oA1 ARG 148 HD3 0.01 0.12 -0.17 -0.04 3.22 3.14 3f2oA1 LEU 149 H -0.05 0.78 0.35 -0.55 8.37 8.90 3f2oA1 LEU 149 HA 0.30 0.24 0.97 -0.75 4.35 5.11 3f2oA1 LEU 149 HB2 -0.14 -0.05 0.15 -0.04 1.64 1.56 3f2oA1 LEU 149 HB3 -0.20 0.00 -0.05 -0.04 1.64 1.36 3f2oA1 LEU 149 HG -0.20 0.08 -0.13 -0.04 1.64 1.35 3f2oA1 LEU 149 HD13 -0.76 0.01 -0.01 -0.04 0.93 0.13 3f2oA1 LEU 149 HD23 -0.53 -0.03 -0.15 -0.04 0.89 0.15 3f2oA1 TYR 150 H 0.58 0.73 0.40 -0.55 8.29 9.45 3f2oA1 TYR 150 HA 0.18 0.19 0.91 -0.75 4.56 5.08 3f2oA1 TYR 150 HB2 0.18 0.02 0.11 -0.04 3.06 3.32 3f2oA1 TYR 150 HB3 0.09 0.03 -0.11 -0.04 2.98 2.95 3f2oA1 TYR 150 HD2 0.12 0.05 -0.14 -0.04 7.15 7.13 3f2oA1 TYR 150 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.78 3f2oA1 HIS 151 H 0.20 0.37 0.07 -0.55 8.41 8.50 3f2oA1 HIS 151 HA -0.24 0.13 0.63 -0.75 4.63 4.39 3f2oA1 HIS 151 HB2 -0.21 -0.01 0.14 -0.04 3.26 3.14 3f2oA1 HIS 151 HB3 0.08 0.01 0.06 -0.04 3.20 3.30 3f2oA1 HIS 151 HD2 -0.04 -0.01 -0.09 -0.04 6.97 6.79 3f2oA1 HIS 151 HE1 -1.48 0.19 -0.08 -0.04 7.75 6.34 3f2oA1 ASP 152 H -0.56 0.42 0.12 -0.55 8.40 7.84 3f2oA1 ASP 152 HA -0.24 -0.21 -0.05 -0.75 4.63 3.38 3f2oA1 ASP 152 HB2 -0.67 0.01 -0.19 -0.04 2.71 1.82 3f2oA1 ASP 152 HB3 -0.24 0.23 0.12 -0.04 2.70 2.77 3f2oA1 GLY 153 H -0.04 0.36 0.06 -0.55 8.43 8.27 3f2oA1 GLY 153 HA2 0.11 0.27 0.11 -0.51 4.01 3.99 3f2oA1 GLY 153 HA3 0.14 0.00 0.19 -0.51 4.01 3.84 3f2oA1 LYS 154 H -0.02 0.06 -0.39 -0.55 8.42 7.52 3f2oA1 LYS 154 HA 0.02 0.14 0.68 -0.75 4.32 4.40 3f2oA1 LYS 154 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.76 3f2oA1 LYS 154 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 3f2oA1 LYS 154 HG2 -0.02 0.12 0.04 -0.04 1.46 1.56 3f2oA1 LYS 154 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 3f2oA1 LYS 154 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3f2oA1 LYS 154 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.48 3f2oA1 LYS 154 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 3f2oA1 LYS 154 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3f2oA1 ASN 155 H -0.01 0.36 -0.17 -0.55 8.53 8.16 3f2oA1 ASN 155 HA 0.01 0.17 0.90 -0.75 4.76 5.09 3f2oA1 ASN 155 HB2 -0.01 0.06 0.02 -0.04 2.88 2.91 3f2oA1 ASN 155 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 3f2oA1 ASN 155 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 3f2oA1 ASN 155 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 3f2oA1 GLN 156 H 0.01 0.35 0.14 -0.55 8.47 8.43 3f2oA1 GLN 156 HA 0.03 0.14 0.95 -0.75 4.36 4.72 3f2oA1 GLN 156 HB2 0.03 0.07 -0.10 -0.04 2.15 2.12 3f2oA1 GLN 156 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 3f2oA1 GLN 156 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 3f2oA1 GLN 156 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 3f2oA1 GLN 156 HE21 0.05 -0.04 -0.06 -0.04 6.97 6.88 3f2oA1 GLN 156 HE22 0.04 -0.07 -0.07 -0.04 7.69 7.55 3f2oA1 PRO 157 HA 0.03 0.02 0.49 -0.51 4.44 4.46 3f2oA1 PRO 157 HB2 -0.00 0.17 0.04 -0.04 2.28 2.45 3f2oA1 PRO 157 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 3f2oA1 PRO 157 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 3f2oA1 PRO 157 HG3 0.02 -0.01 0.08 -0.04 2.03 2.07 3f2oA1 PRO 157 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 3f2oA1 PRO 157 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 3f2oA1 SER 158 H -0.04 0.01 0.18 -0.55 8.46 8.06 3f2oA1 SER 158 HA -0.21 0.23 0.71 -0.75 4.49 4.46 3f2oA1 SER 158 HB2 -0.81 0.05 0.06 -0.04 3.95 3.22 3f2oA1 SER 158 HB3 -0.67 -0.05 0.08 -0.04 3.93 3.25 3f2oA1 LYS 159 H -0.17 0.35 0.33 -0.55 8.42 8.38 3f2oA1 LYS 159 HA -0.06 0.13 0.89 -0.75 4.32 4.52 3f2oA1 LYS 159 HB2 -0.06 -0.00 -0.01 -0.04 1.87 1.75 3f2oA1 LYS 159 HB3 -0.10 0.04 -0.05 -0.04 1.79 1.64 3f2oA1 LYS 159 HG2 -0.05 0.03 0.05 -0.04 1.46 1.44 3f2oA1 LYS 159 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 3f2oA1 LYS 159 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 3f2oA1 LYS 159 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.59 3f2oA1 LYS 159 HE2 -0.03 0.00 0.01 -0.04 2.99 2.92 3f2oA1 LYS 159 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3f2oA1 THR 160 H -0.05 0.10 0.15 -0.55 8.28 7.93 3f2oA1 THR 160 HA -0.02 0.25 0.64 -0.75 4.39 4.51 3f2oA1 THR 160 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 3f2oA1 THR 160 HG23 -0.10 0.08 -0.12 -0.04 1.22 1.04 3f2oA1 TYR 161 H 0.04 0.78 0.19 -0.55 8.29 8.75 3f2oA1 TYR 161 HA -0.33 -0.13 0.21 -0.75 4.56 3.56 3f2oA1 TYR 161 HB2 -0.33 0.09 -0.24 -0.04 3.06 2.53 3f2oA1 TYR 161 HB3 -0.40 -0.06 -0.15 -0.04 2.98 2.32 3f2oA1 TYR 161 HD2 -1.30 0.04 -0.14 -0.04 7.15 5.71 3f2oA1 TYR 161 HE2 -0.88 -0.01 -0.29 -0.04 6.85 5.64 3f2oA1 PRO 162 HA -1.50 0.12 0.39 -0.51 4.44 2.94 3f2oA1 PRO 162 HB2 -1.55 -0.09 0.02 -0.04 2.28 0.62 3f2oA1 PRO 162 HB3 -1.02 0.10 0.16 -0.04 2.02 1.22 3f2oA1 PRO 162 HG2 -1.49 -0.01 0.05 -0.04 2.03 0.54 3f2oA1 PRO 162 HG3 -1.53 0.03 0.07 -0.04 2.03 0.55 3f2oA1 PRO 162 HD2 -0.62 0.18 0.39 -0.04 3.68 3.59 3f2oA1 PRO 162 HD3 -0.76 0.05 0.15 -0.04 3.65 3.05 3f2oA1 ALA 163 H -0.36 0.21 0.15 -0.55 8.40 7.85 3f2oA1 ALA 163 HA -0.16 0.22 0.20 -0.75 4.34 3.85 3f2oA1 ALA 163 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 3f2oA1 PHE 164 H -0.44 0.01 -0.36 -0.55 8.34 7.00 3f2oA1 PHE 164 HA -0.04 0.11 0.44 -0.75 4.62 4.38 3f2oA1 PHE 164 HB2 -0.17 -0.03 0.06 -0.04 3.15 2.98 3f2oA1 PHE 164 HB3 -0.28 -0.02 0.03 -0.04 3.06 2.75 3f2oA1 PHE 164 HD2 -0.61 -0.01 -0.22 -0.04 7.28 6.40 3f2oA1 PHE 164 HE2 -0.28 0.02 -0.04 -0.04 7.38 7.04 3f2oA1 PHE 164 HZ -0.29 0.00 -0.03 -0.04 7.32 6.97 3f2oA1 LEU 165 H -0.46 0.36 -0.41 -0.55 8.37 7.31 3f2oA1 LEU 165 HA 0.02 -0.10 0.39 -0.75 4.35 3.91 3f2oA1 LEU 165 HB2 -0.18 0.06 0.02 -0.04 1.64 1.49 3f2oA1 LEU 165 HB3 -0.06 0.17 -0.07 -0.04 1.64 1.64 3f2oA1 LEU 165 HG -0.57 -0.13 -0.07 -0.04 1.64 0.83 3f2oA1 LEU 165 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.64 3f2oA1 LEU 165 HD23 0.10 -0.02 -0.29 -0.04 0.89 0.64 3f2oA1 GLU 166 H 0.04 0.02 0.19 -0.55 8.60 8.29 3f2oA1 GLU 166 HA 0.00 0.14 0.61 -0.75 4.29 4.29 3f2oA1 PRO 167 HA -0.01 0.20 0.10 -0.51 4.44 4.22 3f2oA1 PRO 167 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 3f2oA1 PRO 167 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 3f2oA1 PRO 167 HG2 0.00 -0.05 0.12 -0.04 2.03 2.07 3f2oA1 PRO 167 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3f2oA1 PRO 167 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 3f2oA1 PRO 167 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 3f2oA1 ASP 168 H 0.00 0.05 -0.01 -0.55 8.40 7.89 3f2oA1 ASP 168 HA 0.00 0.19 0.64 -0.75 4.63 4.71 3f2oA1 GLU 169 H 0.01 0.36 -0.62 -0.55 8.60 7.81 3f2oA1 GLU 169 HA 0.02 -0.06 0.18 -0.75 4.29 3.67 3f2oA1 GLU 169 HB2 0.02 -0.18 -0.05 -0.04 2.09 1.83 3f2oA1 GLU 169 HB3 0.02 0.22 0.02 -0.04 1.99 2.21 3f2oA1 GLU 169 HG2 0.08 0.19 -0.14 -0.04 2.34 2.42 3f2oA1 GLU 169 HG3 0.04 -0.07 0.03 -0.04 2.34 2.31 3f2oA1 THR 170 H 0.03 0.03 0.17 -0.55 8.28 7.96 3f2oA1 THR 170 HA 0.03 0.22 0.61 -0.75 4.39 4.49 3f2oA1 PHE 171 H 0.11 0.33 0.12 -0.55 8.34 8.35 3f2oA1 PHE 171 HA -0.00 0.08 0.64 -0.75 4.62 4.58 3f2oA1 PHE 171 HB2 -0.03 0.03 -0.04 -0.04 3.15 3.07 3f2oA1 PHE 171 HB3 -0.02 0.08 0.14 -0.04 3.06 3.22 3f2oA1 PHE 171 HD2 0.09 0.01 -0.09 -0.04 7.28 7.25 3f2oA1 PHE 171 HE2 0.15 -0.04 -0.07 -0.04 7.38 7.38 3f2oA1 PHE 171 HZ 0.09 -0.04 -0.04 -0.04 7.32 7.28 3f2oA1 ILE 172 H -0.45 0.13 0.03 -0.55 8.25 7.42 3f2oA1 ILE 172 HA -0.19 0.16 0.64 -0.75 4.18 4.04 3f2oA1 ILE 172 HB -0.23 -0.03 0.09 -0.04 1.89 1.68 3f2oA1 ILE 172 HG12 -0.12 0.04 -0.06 -0.04 1.49 1.32 3f2oA1 ILE 172 HG13 -0.13 -0.08 -0.18 -0.04 1.21 0.78 3f2oA1 ILE 172 HG23 -0.15 0.00 -0.17 -0.04 0.93 0.57 3f2oA1 ILE 172 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.71 3f2oA1 VAL 173 H -0.20 0.23 0.20 -0.55 8.24 7.92 3f2oA1 VAL 173 HA -0.10 0.10 0.64 -0.75 4.13 4.01 3f2oA1 VAL 173 HB -0.35 -0.06 0.14 -0.04 2.12 1.81 3f2oA1 VAL 173 HG13 -0.46 0.04 -0.08 -0.04 0.97 0.43 3f2oA1 VAL 173 HG23 -0.35 0.03 0.06 -0.04 0.95 0.64 3f2oA1 PRO 174 HA -0.02 0.04 0.50 -0.51 4.44 4.44 3f2oA1 PRO 174 HB2 0.08 -0.08 0.15 -0.04 2.28 2.38 3f2oA1 PRO 174 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 3f2oA1 PRO 174 HG2 0.18 0.17 0.13 -0.04 2.03 2.46 3f2oA1 PRO 174 HG3 0.07 -0.00 0.12 -0.04 2.03 2.17 3f2oA1 PRO 174 HD2 0.07 0.04 0.24 -0.04 3.68 3.99 3f2oA1 PRO 174 HD3 -0.10 0.33 0.27 -0.04 3.65 4.11 3f2oA1 ASP 175 H 0.04 0.06 0.19 -0.55 8.40 8.15 3f2oA1 ASP 175 HA 0.09 0.25 0.34 -0.75 4.63 4.56 3f2oA1 ASP 175 HB2 0.06 0.00 0.15 -0.04 2.71 2.88 3f2oA1 ASP 175 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.65 3f2oA1 SER 176 H 0.13 0.05 -0.12 -0.55 8.46 7.97 3f2oA1 SER 176 HA 0.04 0.49 1.20 -0.75 4.49 5.47 3f2oA1 SER 176 HB2 0.07 -0.14 -0.04 -0.04 3.95 3.80 3f2oA1 SER 176 HB3 0.08 -0.04 0.01 -0.04 3.93 3.94 3f2oA1 PHE 177 H -0.27 0.61 0.43 -0.55 8.34 8.56 3f2oA1 PHE 177 HA 0.14 -0.03 0.59 -0.75 4.62 4.57 3f2oA1 PHE 177 HB2 0.26 0.09 0.28 -0.04 3.15 3.74 3f2oA1 PHE 177 HB3 0.19 0.09 -0.00 -0.04 3.06 3.29 3f2oA1 PHE 177 HD2 0.28 0.13 -0.33 -0.04 7.28 7.32 3f2oA1 PHE 177 HE2 0.31 0.02 -0.15 -0.04 7.38 7.52 3f2oA1 PHE 177 HZ 0.23 -0.03 -0.10 -0.04 7.32 7.38 3f2oA1 LEU 178 H 0.43 0.62 0.42 -0.55 8.37 9.29 3f2oA1 LEU 178 HA 0.01 0.29 1.19 -0.75 4.35 5.08 3f2oA1 LEU 178 HB2 0.09 -0.11 0.04 -0.04 1.64 1.63 3f2oA1 LEU 178 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 3f2oA1 LEU 178 HG 0.11 -0.08 -0.12 -0.04 1.64 1.51 3f2oA1 LEU 178 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 3f2oA1 LEU 178 HD23 0.02 0.04 -0.23 -0.04 0.89 0.68 3f2oA1 VAL 179 H -0.34 0.69 0.44 -0.55 8.24 8.48 3f2oA1 VAL 179 HA -0.31 0.19 0.99 -0.75 4.13 4.25 3f2oA1 VAL 179 HB -1.83 -0.07 0.18 -0.04 2.12 0.36 3f2oA1 VAL 179 HG13 -0.54 0.01 -0.10 -0.04 0.97 0.30 3f2oA1 VAL 179 HG23 0.37 0.01 -0.12 -0.04 0.95 1.17 3f2oA1 ALA 180 H -0.49 0.83 0.33 -0.55 8.40 8.52 3f2oA1 ALA 180 HA -0.38 0.31 1.14 -0.75 4.34 4.65 3f2oA1 ALA 180 HB3 -0.14 -0.04 -0.08 -0.04 1.41 1.11 3f2oA1 LEU 181 H -0.29 0.76 0.32 -0.55 8.37 8.61 3f2oA1 LEU 181 HA -0.14 0.26 1.05 -0.75 4.35 4.76 3f2oA1 LEU 181 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 3f2oA1 LEU 181 HB3 0.11 -0.01 0.14 -0.04 1.64 1.84 3f2oA1 LEU 181 HG 0.05 -0.07 -0.39 -0.04 1.64 1.18 3f2oA1 LEU 181 HD13 -0.05 0.04 -0.22 -0.04 0.93 0.66 3f2oA1 LEU 181 HD23 0.28 0.00 -0.14 -0.04 0.89 0.99 3f2oA1 ASP 182 H -0.08 0.79 0.23 -0.55 8.40 8.80 3f2oA1 ASP 182 HA -0.04 0.18 1.02 -0.75 4.63 5.04 3f2oA1 ASP 182 HB2 -0.07 0.07 -0.01 -0.04 2.71 2.66 3f2oA1 ASP 182 HB3 -0.05 -0.10 0.20 -0.04 2.70 2.71 3f2oA1 MET 183 H 0.04 0.74 0.10 -0.55 8.47 8.81 3f2oA1 MET 183 HA -0.01 0.13 0.33 -0.75 4.52 4.22 3f2oA1 MET 183 HB2 0.10 0.01 -0.25 -0.04 2.15 1.97 3f2oA1 MET 183 HB3 0.04 0.19 -0.42 -0.04 2.03 1.80 3f2oA1 MET 183 HG2 0.13 0.02 -0.28 -0.04 2.63 2.46 3f2oA1 MET 183 HG3 0.11 -0.05 -0.56 -0.04 2.56 2.01 3f2oA1 MET 183 HE3 -0.03 0.06 -0.10 -0.04 2.10 2.00 3f2oA1 ASP 184 H -0.01 0.07 -0.17 -0.55 8.40 7.74 3f2oA1 ASP 184 HA -0.00 0.18 0.53 -0.75 4.63 4.58 3f2oA1 ASP 184 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.64 3f2oA1 ASP 184 HB3 -0.02 0.07 0.03 -0.04 2.70 2.75 3f2oA1 ASP 185 H -0.03 -0.02 -0.14 -0.55 8.40 7.67 3f2oA1 ASP 185 HA -0.02 0.15 0.55 -0.75 4.63 4.56 3f2oA1 ASP 185 HB2 -0.04 -0.08 0.03 -0.04 2.71 2.58 3f2oA1 ASP 185 HB3 -0.03 0.05 -0.10 -0.04 2.70 2.58 3f2oA1 GLY 186 H -0.04 0.19 -0.46 -0.55 8.43 7.57 3f2oA1 GLY 186 HA2 -0.07 0.14 0.08 -0.51 4.01 3.65 3f2oA1 GLY 186 HA3 -0.05 -0.08 0.47 -0.51 4.01 3.84 3f2oA1 THR 187 H -0.07 0.38 0.17 -0.55 8.28 8.21 3f2oA1 THR 187 HA -0.08 0.37 0.99 -0.75 4.39 4.92 3f2oA1 THR 187 HB -0.05 0.07 0.05 -0.04 4.32 4.34 3f2oA1 THR 187 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.89 3f2oA1 LEU 188 H -0.06 0.51 0.31 -0.55 8.37 8.58 3f2oA1 LEU 188 HA -0.19 0.29 1.01 -0.75 4.35 4.70 3f2oA1 LEU 188 HB2 -0.11 0.01 -0.08 -0.04 1.64 1.42 3f2oA1 LEU 188 HB3 0.12 -0.08 0.12 -0.04 1.64 1.76 3f2oA1 LEU 188 HG -0.48 0.03 -0.21 -0.04 1.64 0.94 3f2oA1 LEU 188 HD13 -0.23 0.03 -0.14 -0.04 0.93 0.55 3f2oA1 LEU 188 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.99 3f2oA1 SER 189 H -0.32 0.72 0.37 -0.55 8.46 8.69 3f2oA1 SER 189 HA -0.29 0.19 0.95 -0.75 4.49 4.58 3f2oA1 SER 189 HB2 0.02 -0.04 -0.12 -0.04 3.95 3.77 3f2oA1 SER 189 HB3 -0.24 0.11 -0.06 -0.04 3.93 3.70 3f2oA1 PHE 190 H -0.04 0.33 0.20 -0.55 8.34 8.27 3f2oA1 PHE 190 HA 0.03 0.25 1.05 -0.75 4.62 5.19 3f2oA1 PHE 190 HB2 -0.21 -0.00 0.03 -0.04 3.15 2.92 3f2oA1 PHE 190 HB3 0.13 0.07 0.05 -0.04 3.06 3.27 3f2oA1 PHE 190 HD2 -0.08 0.06 -0.09 -0.04 7.28 7.12 3f2oA1 PHE 190 HE2 0.11 -0.01 -0.15 -0.04 7.38 7.29 3f2oA1 PHE 190 HZ 0.37 0.09 -0.05 -0.04 7.32 7.68 3f2oA1 ILE 191 H 0.29 0.63 0.30 -0.55 8.25 8.91 3f2oA1 ILE 191 HA 0.15 0.32 0.97 -0.75 4.18 4.86 3f2oA1 ILE 191 HB 0.14 -0.07 0.02 -0.04 1.89 1.95 3f2oA1 ILE 191 HG12 0.16 0.02 -0.22 -0.04 1.49 1.41 3f2oA1 ILE 191 HG13 0.22 0.04 -0.41 -0.04 1.21 1.03 3f2oA1 ILE 191 HG23 0.13 -0.03 -0.56 -0.04 0.93 0.42 3f2oA1 ILE 191 HD13 0.05 0.00 -0.28 -0.04 0.88 0.61 3f2oA1 VAL 192 H 0.18 0.74 0.17 -0.55 8.24 8.78 3f2oA1 VAL 192 HA 0.30 0.12 1.11 -0.75 4.13 4.90 3f2oA1 VAL 192 HB 0.31 0.06 0.10 -0.04 2.12 2.55 3f2oA1 VAL 192 HG13 0.27 0.02 -0.06 -0.04 0.97 1.16 3f2oA1 VAL 192 HG23 0.35 -0.00 -0.19 -0.04 0.95 1.07 3f2oA1 ASP 193 H 0.18 0.22 0.21 -0.55 8.40 8.47 3f2oA1 ASP 193 HA 0.10 0.04 0.35 -0.75 4.63 4.36 3f2oA1 ASP 193 HB2 0.08 -0.00 0.04 -0.04 2.71 2.79 3f2oA1 ASP 193 HB3 0.09 0.15 0.11 -0.04 2.70 3.00 3f2oA1 GLY 194 H 0.11 0.05 -0.32 -0.55 8.43 7.72 3f2oA1 GLY 194 HA2 0.07 -0.01 0.17 -0.51 4.01 3.74 3f2oA1 GLY 194 HA3 0.06 0.11 0.29 -0.51 4.01 3.96 3f2oA1 GLN 195 H 0.12 0.42 -0.61 -0.55 8.47 7.86 3f2oA1 GLN 195 HA 0.10 0.08 0.69 -0.75 4.36 4.48 3f2oA1 GLN 195 HB2 0.07 0.03 0.02 -0.04 2.15 2.24 3f2oA1 GLN 195 HB3 0.12 0.08 0.13 -0.04 2.02 2.32 3f2oA1 GLN 195 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 3f2oA1 GLN 195 HG3 0.07 0.11 -0.24 -0.04 2.39 2.29 3f2oA1 GLN 195 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 3f2oA1 GLN 195 HE22 0.08 0.23 0.07 -0.04 7.69 8.03 3f2oA1 TYR 196 H 0.22 0.17 0.16 -0.55 8.29 8.29 3f2oA1 TYR 196 HA 0.05 0.04 0.58 -0.75 4.56 4.48 3f2oA1 TYR 196 HB2 0.02 -0.05 0.04 -0.04 3.06 3.03 3f2oA1 TYR 196 HB3 0.05 0.28 0.01 -0.04 2.98 3.28 3f2oA1 TYR 196 HD2 0.00 0.03 -0.37 -0.04 7.15 6.77 3f2oA1 TYR 196 HE2 -0.08 0.01 -0.14 -0.04 6.85 6.59 3f2oA1 MET 197 H -0.19 0.78 0.42 -0.55 8.47 8.94 3f2oA1 MET 197 HA -0.01 0.17 0.72 -0.75 4.52 4.65 3f2oA1 MET 197 HB2 -0.20 0.00 0.11 -0.04 2.15 2.02 3f2oA1 MET 197 HB3 -0.67 -0.06 0.18 -0.04 2.03 1.44 3f2oA1 MET 197 HG2 0.02 -0.00 -0.05 -0.04 2.63 2.56 3f2oA1 MET 197 HG3 -0.16 -0.02 -0.06 -0.04 2.56 2.28 3f2oA1 MET 197 HE3 0.09 0.08 -0.41 -0.04 2.10 1.82 3f2oA1 GLY 198 H -1.28 -0.03 -0.31 -0.55 8.43 6.26 3f2oA1 GLY 198 HA2 -0.53 -0.01 0.24 -0.51 4.01 3.20 3f2oA1 GLY 198 HA3 -0.43 0.20 0.61 -0.51 4.01 3.88 3f2oA1 VAL 199 H -0.13 0.11 0.09 -0.55 8.24 7.75 3f2oA1 VAL 199 HA -0.11 -0.01 0.52 -0.75 4.13 3.78 3f2oA1 VAL 199 HB -0.07 0.03 0.05 -0.04 2.12 2.08 3f2oA1 VAL 199 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 3f2oA1 VAL 199 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.90 3f2oA1 ALA 200 H -0.24 0.58 0.52 -0.55 8.40 8.71 3f2oA1 ALA 200 HA -0.59 0.14 0.69 -0.75 4.34 3.82 3f2oA1 ALA 200 HB3 -0.84 -0.01 0.01 -0.04 1.41 0.53 3f2oA1 PHE 201 H -0.08 0.29 0.33 -0.55 8.34 8.32 3f2oA1 PHE 201 HA -0.03 0.26 0.96 -0.75 4.62 5.07 3f2oA1 PHE 201 HB2 -0.16 -0.13 -0.02 -0.04 3.15 2.80 3f2oA1 PHE 201 HB3 -0.04 0.13 -0.02 -0.04 3.06 3.08 3f2oA1 PHE 201 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.24 3f2oA1 PHE 201 HE2 0.23 -0.00 -0.33 -0.04 7.38 7.24 3f2oA1 PHE 201 HZ 0.23 0.07 -0.07 -0.04 7.32 7.50 3f2oA1 ARG 202 H 0.13 0.25 0.17 -0.55 8.46 8.46 3f2oA1 ARG 202 HA -0.02 0.21 0.95 -0.75 4.34 4.72 3f2oA1 ARG 202 HB2 0.04 0.03 0.01 -0.04 1.90 1.94 3f2oA1 ARG 202 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 3f2oA1 ARG 202 HG2 -0.02 -0.00 -0.07 -0.04 1.67 1.54 3f2oA1 ARG 202 HG3 -0.01 -0.05 -0.39 -0.04 1.67 1.18 3f2oA1 ARG 202 HD2 0.00 0.03 -0.05 -0.04 3.22 3.16 3f2oA1 ARG 202 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3f2oA1 GLY 203 H -0.02 0.19 0.27 -0.55 8.43 8.33 3f2oA1 GLY 203 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3f2oA1 GLY 203 HA3 0.05 0.14 0.45 -0.51 4.01 4.14 3f2oA1 LEU 204 H -0.09 0.45 0.16 -0.55 8.37 8.33 3f2oA1 LEU 204 HA -0.20 0.21 0.37 -0.75 4.35 3.97 3f2oA1 LEU 204 HB2 -0.20 -0.13 -0.34 -0.04 1.64 0.93 3f2oA1 LEU 204 HB3 -0.34 -0.04 -0.11 -0.04 1.64 1.12 3f2oA1 LEU 204 HG -0.35 0.07 -0.51 -0.04 1.64 0.81 3f2oA1 LEU 204 HD13 -0.40 -0.04 -0.42 -0.04 0.93 0.03 3f2oA1 LEU 204 HD23 -1.53 0.01 -0.28 -0.04 0.89 -0.94 3f2oA1 LYS 205 H -0.04 0.01 -0.16 -0.55 8.42 7.68 3f2oA1 LYS 205 HA -0.03 0.15 0.40 -0.75 4.32 4.08 3f2oA1 LYS 205 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.82 3f2oA1 LYS 205 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 3f2oA1 LYS 205 HG2 -0.01 0.18 -0.11 -0.04 1.46 1.48 3f2oA1 LYS 205 HG3 -0.02 -0.05 -0.29 -0.04 1.46 1.06 3f2oA1 LYS 205 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 3f2oA1 LYS 205 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3f2oA1 LYS 205 HE2 -0.01 0.24 0.14 -0.04 2.99 3.32 3f2oA1 LYS 205 HE3 -0.01 0.11 0.02 -0.04 2.99 3.06 3f2oA1 GLY 206 H -0.00 0.18 0.22 -0.55 8.43 8.28 3f2oA1 GLY 206 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 3f2oA1 GLY 206 HA3 0.02 0.03 0.46 -0.51 4.01 4.01 3f2oA1 LYS 207 H -0.01 0.29 -0.32 -0.55 8.42 7.82 3f2oA1 LYS 207 HA 0.04 0.13 0.75 -0.75 4.32 4.50 3f2oA1 LYS 207 HB2 -0.06 0.04 -0.07 -0.04 1.87 1.74 3f2oA1 LYS 207 HB3 0.06 -0.15 0.06 -0.04 1.79 1.71 3f2oA1 LYS 207 HG2 0.09 -0.04 -0.10 -0.04 1.46 1.37 3f2oA1 LYS 207 HG3 0.01 0.19 -0.25 -0.04 1.46 1.37 3f2oA1 LYS 207 HD2 -0.23 -0.02 -0.08 -0.04 1.69 1.32 3f2oA1 LYS 207 HD3 0.15 -0.08 -0.07 -0.04 1.68 1.64 3f2oA1 LYS 207 HE2 0.04 0.20 0.04 -0.04 2.99 3.24 3f2oA1 LYS 207 HE3 0.34 -0.03 -0.05 -0.04 2.99 3.20 3f2oA1 LYS 208 H 0.05 0.15 0.07 -0.55 8.42 8.14 3f2oA1 LYS 208 HA -0.06 0.35 0.73 -0.75 4.32 4.59 3f2oA1 LYS 208 HB2 0.00 0.03 -0.11 -0.04 1.87 1.75 3f2oA1 LYS 208 HB3 0.06 -0.11 0.15 -0.04 1.79 1.85 3f2oA1 LYS 208 HG2 -0.27 -0.06 -0.25 -0.04 1.46 0.84 3f2oA1 LYS 208 HG3 -0.16 0.09 -0.31 -0.04 1.46 1.04 3f2oA1 LYS 208 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3f2oA1 LYS 208 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 3f2oA1 LYS 208 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 3f2oA1 LYS 208 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3f2oA1 LEU 209 H -0.10 0.69 0.17 -0.55 8.37 8.58 3f2oA1 LEU 209 HA 0.12 0.26 0.83 -0.75 4.35 4.81 3f2oA1 LEU 209 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 3f2oA1 LEU 209 HB3 0.04 -0.01 -0.14 -0.04 1.64 1.48 3f2oA1 LEU 209 HG -0.07 -0.07 -0.45 -0.04 1.64 1.01 3f2oA1 LEU 209 HD13 -0.38 0.01 -0.21 -0.04 0.93 0.31 3f2oA1 LEU 209 HD23 -0.02 0.03 -0.31 -0.04 0.89 0.55 3f2oA1 TYR 210 H 0.30 0.62 0.39 -0.55 8.29 9.06 3f2oA1 TYR 210 HA -0.15 0.31 0.88 -0.75 4.56 4.84 3f2oA1 TYR 210 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 3f2oA1 TYR 210 HB3 -0.04 0.06 0.04 -0.04 2.98 3.00 3f2oA1 TYR 210 HD2 -0.06 0.24 -0.16 -0.04 7.15 7.13 3f2oA1 TYR 210 HE2 -0.07 0.01 -0.13 -0.04 6.85 6.62 3f2oA1 PRO 211 HA 0.30 0.20 0.76 -0.51 4.44 5.19 3f2oA1 PRO 211 HB2 -0.40 -0.02 0.01 -0.04 2.28 1.84 3f2oA1 PRO 211 HB3 -0.99 0.03 0.11 -0.04 2.02 1.13 3f2oA1 PRO 211 HG2 -0.79 0.09 0.13 -0.04 2.03 1.42 3f2oA1 PRO 211 HG3 -1.75 0.00 0.11 -0.04 2.03 0.35 3f2oA1 PRO 211 HD2 -0.15 0.01 0.29 -0.04 3.68 3.79 3f2oA1 PRO 211 HD3 -0.25 0.30 0.37 -0.04 3.65 4.03 3f2oA1 VAL 212 H 0.46 0.54 0.31 -0.55 8.24 9.00 3f2oA1 VAL 212 HA 0.37 0.37 0.79 -0.75 4.13 4.91 3f2oA1 VAL 212 HB 0.23 0.07 -0.36 -0.04 2.12 2.02 3f2oA1 VAL 212 HG13 0.31 -0.03 -0.57 -0.04 0.97 0.63 3f2oA1 VAL 212 HG23 0.11 0.04 -0.16 -0.04 0.95 0.89 3f2oA1 VAL 213 H 0.11 0.41 0.32 -0.55 8.24 8.53 3f2oA1 VAL 213 HA 0.40 0.20 0.80 -0.75 4.13 4.78 3f2oA1 VAL 213 HB 0.08 -0.04 0.02 -0.04 2.12 2.14 3f2oA1 VAL 213 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 3f2oA1 VAL 213 HG23 0.59 0.00 -0.05 -0.04 0.95 1.45 3f2oA1 SER 214 H 0.32 0.50 0.28 -0.55 8.46 9.02 3f2oA1 SER 214 HA 0.08 0.35 0.61 -0.75 4.49 4.78 3f2oA1 SER 214 HB2 0.09 0.02 -0.08 -0.04 3.95 3.94 3f2oA1 SER 214 HB3 0.10 0.01 -0.12 -0.04 3.93 3.88 3f2oA1 ALA 215 H 0.13 0.56 0.36 -0.55 8.40 8.91 3f2oA1 ALA 215 HA 0.45 0.25 1.12 -0.75 4.34 5.41 3f2oA1 ALA 215 HB3 0.15 0.00 -0.03 -0.04 1.41 1.49 3f2oA1 VAL 216 H 0.31 0.15 0.25 -0.55 8.24 8.40 3f2oA1 VAL 216 HA 0.18 0.33 1.00 -0.75 4.13 4.88 3f2oA1 VAL 216 HB -0.15 -0.02 0.17 -0.04 2.12 2.08 3f2oA1 VAL 216 HG13 0.19 0.04 -0.06 -0.04 0.97 1.10 3f2oA1 VAL 216 HG23 0.13 0.02 0.00 -0.04 0.95 1.07 3f2oA1 TRP 217 H 0.37 0.08 0.08 -0.55 7.97 7.95 3f2oA1 TRP 217 HA -0.03 0.06 0.44 -0.75 4.62 4.34 3f2oA1 TRP 217 HB2 0.07 -0.07 -0.34 -0.04 3.23 2.86 3f2oA1 TRP 217 HB3 0.11 0.07 0.03 -0.04 3.23 3.41 3f2oA1 TRP 217 HD1 0.02 -0.10 -0.35 -0.04 7.22 6.76 3f2oA1 TRP 217 HE1 0.05 -0.02 -0.06 -0.04 10.20 10.13 3f2oA1 TRP 217 HE3 -0.04 -0.10 -0.08 -0.04 7.59 7.32 3f2oA1 TRP 217 HZ2 0.03 -0.02 0.05 -0.04 7.44 7.44 3f2oA1 TRP 217 HZ3 -0.04 -0.04 0.01 -0.04 7.13 7.03 3f2oA1 TRP 217 HH2 -0.00 -0.03 0.03 -0.04 7.19 7.15 3f2oA1 GLY 218 H -0.73 0.11 0.15 -0.55 8.43 7.42 3f2oA1 GLY 218 HA2 -0.26 0.16 0.29 -0.51 4.01 3.69 3f2oA1 GLY 218 HA3 -0.46 -0.00 0.28 -0.51 4.01 3.32 3f2oA1 HIS 219 H -0.32 0.71 0.25 -0.55 8.41 8.51 3f2oA1 HIS 219 HA -0.59 0.09 0.35 -0.75 4.63 3.73 3f2oA1 HIS 219 HB2 0.00 0.16 0.21 -0.04 3.26 3.59 3f2oA1 HIS 219 HB3 0.01 -0.07 0.18 -0.04 3.20 3.28 3f2oA1 HIS 219 HD2 -0.03 0.03 -0.13 -0.04 6.97 6.80 3f2oA1 HIS 219 HE1 0.20 -0.02 0.01 -0.04 7.75 7.90 3f2oA1 CYS 220 H 0.05 0.37 -0.26 -0.55 8.50 8.12 3f2oA1 CYS 220 HA 0.15 0.01 0.58 -0.75 4.58 4.57 3f2oA1 CYS 220 HB2 0.02 0.02 0.07 -0.04 2.97 3.04 3f2oA1 CYS 220 HB3 0.47 0.02 0.07 -0.04 2.97 3.49 3f2oA1 GLU 221 H -0.14 0.13 0.24 -0.55 8.60 8.29 3f2oA1 GLU 221 HA -0.52 0.51 0.98 -0.75 4.29 4.51 3f2oA1 GLU 221 HB2 -0.08 -0.09 0.12 -0.04 2.09 1.99 3f2oA1 GLU 221 HB3 -0.13 -0.02 -0.02 -0.04 1.99 1.77 3f2oA1 GLU 221 HG2 -0.17 0.07 -0.10 -0.04 2.34 2.10 3f2oA1 GLU 221 HG3 -0.10 0.14 -0.21 -0.04 2.34 2.13 3f2oA1 ILE 222 H -0.80 0.42 0.26 -0.55 8.25 7.59 3f2oA1 ILE 222 HA -0.33 0.29 1.01 -0.75 4.18 4.39 3f2oA1 ILE 222 HB -1.33 -0.05 0.08 -0.04 1.89 0.55 3f2oA1 ILE 222 HG12 -1.92 0.03 -0.10 -0.04 1.49 -0.54 3f2oA1 ILE 222 HG13 -1.13 -0.13 -0.50 -0.04 1.21 -0.60 3f2oA1 ILE 222 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 3f2oA1 ILE 222 HD13 -1.65 0.00 -0.12 -0.04 0.88 -0.92 3f2oA1 ARG 223 H 0.03 0.61 0.41 -0.55 8.46 8.95 3f2oA1 ARG 223 HA 0.21 0.32 0.94 -0.75 4.34 5.06 3f2oA1 ARG 223 HB2 0.05 -0.02 0.01 -0.04 1.90 1.90 3f2oA1 ARG 223 HB3 0.07 -0.09 0.16 -0.04 1.80 1.90 3f2oA1 ARG 223 HG2 0.06 0.00 -0.24 -0.04 1.67 1.45 3f2oA1 ARG 223 HG3 0.08 -0.00 -0.14 -0.04 1.67 1.57 3f2oA1 ARG 223 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 3f2oA1 ARG 223 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.14 3f2oA1 MET 224 H -0.05 0.62 0.34 -0.55 8.47 8.83 3f2oA1 MET 224 HA 0.00 0.36 0.91 -0.75 4.52 5.04 3f2oA1 MET 224 HB2 -0.41 0.01 0.01 -0.04 2.15 1.72 3f2oA1 MET 224 HB3 -1.46 -0.02 0.14 -0.04 2.03 0.65 3f2oA1 MET 224 HG2 -0.43 -0.06 -0.41 -0.04 2.63 1.70 3f2oA1 MET 224 HG3 -0.13 0.02 -0.11 -0.04 2.56 2.29 3f2oA1 MET 224 HE3 -1.18 0.00 -0.03 -0.04 2.10 0.85 3f2oA1 ARG 225 H 0.05 0.75 0.24 -0.55 8.46 8.95 3f2oA1 ARG 225 HA -0.02 0.15 0.98 -0.75 4.34 4.68 3f2oA1 ARG 225 HB2 0.04 -0.03 -0.05 -0.04 1.90 1.82 3f2oA1 ARG 225 HB3 0.05 -0.03 0.15 -0.04 1.80 1.92 3f2oA1 ARG 225 HG2 0.05 0.08 -0.40 -0.04 1.67 1.35 3f2oA1 ARG 225 HG3 0.04 0.00 -0.02 -0.04 1.67 1.66 3f2oA1 ARG 225 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 3f2oA1 ARG 225 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 3f2oA1 TYR 226 H 0.09 0.19 0.12 -0.55 8.29 8.14 3f2oA1 TYR 226 HA 0.13 0.02 0.62 -0.75 4.56 4.57 3f2oA1 TYR 226 HB2 -0.09 0.06 0.08 -0.04 3.06 3.07 3f2oA1 TYR 226 HB3 -0.09 -0.02 0.09 -0.04 2.98 2.92 3f2oA1 TYR 226 HD2 -0.11 -0.01 -0.21 -0.04 7.15 6.78 3f2oA1 TYR 226 HE2 -0.19 -0.04 -0.15 -0.04 6.85 6.43 3f2oA1 LEU 227 H -0.41 0.59 0.52 -0.55 8.37 8.52 3f2oA1 LEU 227 HA -0.05 0.13 0.77 -0.75 4.35 4.45 3f2oA1 LEU 227 HB2 -0.17 0.03 0.13 -0.04 1.64 1.59 3f2oA1 LEU 227 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 3f2oA1 LEU 227 HG -0.02 -0.04 -0.05 -0.04 1.64 1.48 3f2oA1 LEU 227 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 3f2oA1 LEU 227 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 3f2oA1 ASN 228 H -0.63 0.35 0.37 -0.55 8.53 8.07 3f2oA1 ASN 228 HA -0.09 0.05 0.51 -0.75 4.76 4.48 3f2oA1 ASN 228 HB2 -0.13 -0.01 -0.31 -0.04 2.88 2.39 3f2oA1 ASN 228 HB3 -0.11 -0.01 -0.04 -0.04 2.79 2.58 3f2oA1 ASN 228 HD21 -0.02 0.49 -0.16 -0.04 7.03 7.30 3f2oA1 ASN 228 HD22 -0.05 0.01 -0.33 -0.04 7.74 7.33 3f2oA1 GLY 229 H -0.01 0.30 0.25 -0.55 8.43 8.43 3f2oA1 GLY 229 HA2 -0.26 0.29 0.74 -0.51 4.01 4.27 3f2oA1 GLY 229 HA3 -0.06 -0.01 0.44 -0.51 4.01 3.86 3f2oA1 LEU 230 H -0.28 0.57 0.34 -0.55 8.37 8.46 3f2oA1 LEU 230 HA -0.07 0.14 0.87 -0.75 4.35 4.54 3f2oA1 LEU 230 HB2 -0.13 -0.05 0.10 -0.04 1.64 1.52 3f2oA1 LEU 230 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 3f2oA1 LEU 230 HG -0.08 0.03 -0.10 -0.04 1.64 1.45 3f2oA1 LEU 230 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 3f2oA1 LEU 230 HD23 -0.04 0.03 0.03 -0.04 0.89 0.86 3f2oA1 ASP 231 H -0.04 0.14 0.13 -0.55 8.40 8.09 3f2oA1 ASP 231 HA -0.03 0.04 0.54 -0.75 4.63 4.42 3f2oA1 ASP 231 HB2 -0.01 0.01 0.10 -0.04 2.71 2.78 3f2oA1 ASP 231 HB3 0.00 0.08 0.13 -0.04 2.70 2.87 3f2oA1 PRO 232 HA -0.03 0.03 0.52 -0.51 4.44 4.45 3f2oA1 PRO 232 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 3f2oA1 PRO 232 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 3f2oA1 PRO 232 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 3f2oA1 PRO 232 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 3f2oA1 PRO 232 HD2 0.01 0.14 0.22 -0.04 3.68 4.00 3f2oA1 PRO 232 HD3 0.00 0.01 0.20 -0.04 3.65 3.83 3f2oA1 GLU 233 H -0.02 0.10 0.08 -0.55 8.60 8.21 3f2oA1 GLU 233 HA -0.01 0.05 -0.00 -0.75 4.29 3.57