============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 11 0.840 -5.843 -22.363 -18.503 -99.200 -91.000 HIS 14 0.900 -16.812 -23.860 -18.948 -99.200 -91.000 TYR 27 0.840 -2.330 -17.891 -14.524 -99.200 -91.000 PHE 31 1.000 3.693 -10.384 -16.860 -99.200 -91.000 HIS 32 0.900 9.067 -6.048 -12.242 -99.200 -91.000 HIS 35 0.900 6.182 -3.242 -22.385 -99.200 -91.000 PHE 57 1.000 2.520 -6.107 -6.576 -99.200 -91.000 TRP 61 1.040 9.077 -7.276 -4.610 -99.200 -91.000 TRP6 61 1.020 7.669 -5.693 -3.564 -99.200 -91.000 PHE 63 1.000 3.716 -6.068 -11.958 -99.200 -91.000 TYR 64 0.840 -1.288 -12.703 -10.517 -99.200 -91.000 HIS 68 0.900 -10.773 -13.361 -20.432 -99.200 -91.000 PHE 71 1.000 -11.510 -22.047 -27.848 -99.200 -91.000 TYR 79 0.840 -8.780 -21.981 -31.783 -99.200 -91.000 HIS 85 0.900 8.441 -9.252 -19.809 -99.200 -91.000 TYR 95 0.840 1.171 -23.310 -32.426 -99.200 -91.000 TRP 96 1.040 -6.290 -25.338 -26.050 -99.200 -91.000 TRP6 96 1.020 -7.895 -26.353 -27.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ffoB1 MET 0 HA 0.01 -0.04 0.15 -0.75 4.52 3.89 1ffoB1 MET 0 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1ffoB1 MET 0 HB3 -0.00 -0.01 0.13 -0.04 2.03 2.11 1ffoB1 MET 0 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1ffoB1 MET 0 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1ffoB1 MET 0 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 1ffoB1 ILE 1 H 0.04 0.17 0.09 -0.55 8.25 8.01 1ffoB1 ILE 1 HA -0.03 0.12 0.58 -0.75 4.18 4.10 1ffoB1 ILE 1 HB 0.13 -0.00 -0.04 -0.04 1.89 1.93 1ffoB1 ILE 1 HG12 0.00 0.11 -0.15 -0.04 1.49 1.41 1ffoB1 ILE 1 HG13 0.03 -0.05 -0.61 -0.04 1.21 0.54 1ffoB1 ILE 1 HG23 0.12 -0.02 0.04 -0.04 0.93 1.03 1ffoB1 ILE 1 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1ffoB1 GLN 2 H 0.05 -0.01 0.05 -0.55 8.47 8.02 1ffoB1 GLN 2 HA 0.20 0.34 0.41 -0.75 4.36 4.56 1ffoB1 GLN 2 HB2 0.07 -0.00 0.02 -0.04 2.15 2.19 1ffoB1 GLN 2 HB3 0.11 -0.08 0.18 -0.04 2.02 2.19 1ffoB1 GLN 2 HG2 0.04 -0.08 0.12 -0.04 2.40 2.44 1ffoB1 GLN 2 HG3 0.05 0.02 0.08 -0.04 2.39 2.50 1ffoB1 GLN 2 HE21 0.02 0.04 0.08 -0.04 6.97 7.07 1ffoB1 GLN 2 HE22 0.03 -0.09 0.08 -0.04 7.69 7.68 1ffoB1 LYS 3 H 0.15 0.03 0.02 -0.55 8.42 8.06 1ffoB1 LYS 3 HA 0.07 -0.06 0.37 -0.75 4.32 3.95 1ffoB1 LYS 3 HB2 0.09 0.32 0.42 -0.04 1.87 2.66 1ffoB1 LYS 3 HB3 0.15 -0.11 -0.05 -0.04 1.79 1.73 1ffoB1 LYS 3 HG2 0.07 0.31 -0.07 -0.04 1.46 1.72 1ffoB1 LYS 3 HG3 0.06 -0.10 0.05 -0.04 1.46 1.42 1ffoB1 LYS 3 HD2 0.11 -0.09 -0.31 -0.04 1.69 1.36 1ffoB1 LYS 3 HD3 0.06 -0.11 -0.06 -0.04 1.68 1.53 1ffoB1 LYS 3 HE2 0.07 0.11 -0.03 -0.04 2.99 3.10 1ffoB1 LYS 3 HE3 0.10 -0.05 -0.07 -0.04 2.99 2.92 1ffoB1 THR 4 H 0.06 0.06 0.16 -0.55 8.28 8.01 1ffoB1 THR 4 HA 0.05 -0.01 0.40 -0.75 4.39 4.07 1ffoB1 THR 4 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 1ffoB1 THR 4 HG23 0.03 0.00 -0.18 -0.04 1.22 1.03 1ffoB1 PRO 5 HA 0.07 0.33 0.44 -0.51 4.44 4.78 1ffoB1 PRO 5 HB2 -0.04 -0.03 -0.11 -0.04 2.28 2.06 1ffoB1 PRO 5 HB3 -0.03 -0.01 -0.06 -0.04 2.02 1.88 1ffoB1 PRO 5 HG2 -0.04 -0.00 0.01 -0.04 2.03 1.96 1ffoB1 PRO 5 HG3 -0.15 -0.04 -0.05 -0.04 2.03 1.76 1ffoB1 PRO 5 HD2 0.01 -0.00 0.16 -0.04 3.68 3.80 1ffoB1 PRO 5 HD3 -0.18 0.17 0.16 -0.04 3.65 3.75 1ffoB1 GLN 6 H 0.05 0.67 0.36 -0.55 8.47 9.01 1ffoB1 GLN 6 HA 0.03 0.11 0.82 -0.75 4.36 4.56 1ffoB1 GLN 6 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 1ffoB1 GLN 6 HB3 0.02 -0.00 -0.01 -0.04 2.02 2.00 1ffoB1 GLN 6 HG2 0.03 0.12 -0.06 -0.04 2.40 2.44 1ffoB1 GLN 6 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 1ffoB1 GLN 6 HE21 0.03 -0.08 -0.12 -0.04 6.97 6.75 1ffoB1 GLN 6 HE22 0.03 0.30 -0.34 -0.04 7.69 7.64 1ffoB1 ILE 7 H 0.04 0.20 0.17 -0.55 8.25 8.10 1ffoB1 ILE 7 HA 0.05 0.33 1.05 -0.75 4.18 4.86 1ffoB1 ILE 7 HB 0.04 -0.02 -0.00 -0.04 1.89 1.87 1ffoB1 ILE 7 HG12 -0.01 0.01 -0.30 -0.04 1.49 1.15 1ffoB1 ILE 7 HG13 0.01 -0.04 -0.45 -0.04 1.21 0.69 1ffoB1 ILE 7 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.70 1ffoB1 ILE 7 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 1ffoB1 GLN 8 H 0.17 0.45 0.21 -0.55 8.47 8.76 1ffoB1 GLN 8 HA 0.17 0.13 0.81 -0.75 4.36 4.72 1ffoB1 GLN 8 HB2 0.33 0.05 0.04 -0.04 2.15 2.53 1ffoB1 GLN 8 HB3 0.34 0.00 -0.08 -0.04 2.02 2.25 1ffoB1 GLN 8 HG2 0.11 0.03 0.10 -0.04 2.40 2.60 1ffoB1 GLN 8 HG3 0.12 -0.01 -0.16 -0.04 2.39 2.30 1ffoB1 GLN 8 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.84 1ffoB1 GLN 8 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1ffoB1 VAL 9 H 0.24 0.22 0.13 -0.55 8.24 8.29 1ffoB1 VAL 9 HA 0.09 0.42 1.11 -0.75 4.13 5.00 1ffoB1 VAL 9 HB 0.23 0.00 -0.03 -0.04 2.12 2.27 1ffoB1 VAL 9 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 1ffoB1 VAL 9 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 1ffoB1 TYR 10 H -0.26 0.53 0.31 -0.55 8.29 8.32 1ffoB1 TYR 10 HA 0.62 -0.03 0.52 -0.75 4.56 4.91 1ffoB1 TYR 10 HB2 0.17 0.08 0.03 -0.04 3.06 3.30 1ffoB1 TYR 10 HB3 0.17 0.15 -0.14 -0.04 2.98 3.12 1ffoB1 TYR 10 HD2 0.07 0.09 -0.52 -0.04 7.15 6.75 1ffoB1 TYR 10 HE2 0.03 0.00 -0.15 -0.04 6.85 6.69 1ffoB1 SER 11 H 0.59 0.10 0.13 -0.55 8.46 8.74 1ffoB1 SER 11 HA -0.07 0.23 0.82 -0.75 4.49 4.72 1ffoB1 SER 11 HB2 0.19 -0.04 0.15 -0.04 3.95 4.20 1ffoB1 SER 11 HB3 0.24 -0.09 0.07 -0.04 3.93 4.12 1ffoB1 ARG 12 H -0.05 0.36 0.37 -0.55 8.46 8.60 1ffoB1 ARG 12 HA -0.04 0.11 0.50 -0.75 4.34 4.17 1ffoB1 ARG 12 HB2 -0.19 0.01 0.06 -0.04 1.90 1.73 1ffoB1 ARG 12 HB3 -0.32 -0.13 0.19 -0.04 1.80 1.50 1ffoB1 ARG 12 HG2 -1.21 0.03 -0.27 -0.04 1.67 0.18 1ffoB1 ARG 12 HG3 -0.26 0.01 0.03 -0.04 1.67 1.40 1ffoB1 ARG 12 HD2 -0.26 -0.03 -0.04 -0.04 3.22 2.85 1ffoB1 ARG 12 HD3 -0.15 -0.00 -0.05 -0.04 3.22 2.98 1ffoB1 HIS 13 H 0.01 0.02 0.02 -0.55 8.41 7.92 1ffoB1 HIS 13 HA 0.06 0.24 0.85 -0.75 4.63 5.03 1ffoB1 HIS 13 HB2 0.03 -0.02 -0.02 -0.04 3.26 3.21 1ffoB1 HIS 13 HB3 0.03 0.09 0.04 -0.04 3.20 3.32 1ffoB1 HIS 13 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 1ffoB1 HIS 13 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1ffoB1 PRO 14 HA 0.14 0.07 0.45 -0.51 4.44 4.59 1ffoB1 PRO 14 HB2 0.07 0.08 0.05 -0.04 2.28 2.44 1ffoB1 PRO 14 HB3 0.08 0.00 0.12 -0.04 2.02 2.17 1ffoB1 PRO 14 HG2 0.07 0.03 0.11 -0.04 2.03 2.20 1ffoB1 PRO 14 HG3 0.06 0.01 0.08 -0.04 2.03 2.15 1ffoB1 PRO 14 HD2 0.16 0.06 0.20 -0.04 3.68 4.06 1ffoB1 PRO 14 HD3 0.12 0.13 0.15 -0.04 3.65 4.01 1ffoB1 PRO 15 HA 0.12 0.04 0.38 -0.51 4.44 4.47 1ffoB1 PRO 15 HB2 0.27 -0.04 -0.00 -0.04 2.28 2.46 1ffoB1 PRO 15 HB3 0.50 -0.03 0.14 -0.04 2.02 2.59 1ffoB1 PRO 15 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1ffoB1 PRO 15 HG3 0.22 0.01 0.16 -0.04 2.03 2.39 1ffoB1 PRO 15 HD2 0.15 0.08 0.27 -0.04 3.68 4.13 1ffoB1 PRO 15 HD3 0.31 0.10 0.25 -0.04 3.65 4.28 1ffoB1 GLU 16 H 0.04 0.14 -0.02 -0.55 8.60 8.21 1ffoB1 GLU 16 HA 0.04 0.04 0.51 -0.75 4.29 4.13 1ffoB1 GLU 16 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1ffoB1 GLU 16 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 1ffoB1 GLU 16 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 1ffoB1 GLU 16 HG3 0.04 0.20 -0.42 -0.04 2.34 2.12 1ffoB1 ASN 17 H 0.05 0.10 0.00 -0.55 8.53 8.14 1ffoB1 ASN 17 HA 0.04 0.09 0.21 -0.75 4.76 4.34 1ffoB1 ASN 17 HB2 0.03 0.01 0.01 -0.04 2.88 2.89 1ffoB1 ASN 17 HB3 0.04 -0.06 -0.02 -0.04 2.79 2.72 1ffoB1 ASN 17 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 1ffoB1 ASN 17 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 1ffoB1 GLY 18 H -0.01 0.80 0.31 -0.55 8.43 8.99 1ffoB1 GLY 18 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1ffoB1 GLY 18 HA3 -0.01 0.02 0.50 -0.51 4.01 4.01 1ffoB1 LYS 19 H -0.07 0.20 -0.09 -0.55 8.42 7.90 1ffoB1 LYS 19 HA -0.05 0.22 1.11 -0.75 4.32 4.85 1ffoB1 LYS 19 HB2 -0.03 0.02 -0.09 -0.04 1.87 1.73 1ffoB1 LYS 19 HB3 -0.04 0.02 0.08 -0.04 1.79 1.80 1ffoB1 LYS 19 HG2 -0.04 0.14 -0.29 -0.04 1.46 1.23 1ffoB1 LYS 19 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 1ffoB1 LYS 19 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 1ffoB1 LYS 19 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1ffoB1 LYS 19 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1ffoB1 LYS 19 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1ffoB1 PRO 20 HA -0.12 0.02 0.40 -0.51 4.44 4.23 1ffoB1 PRO 20 HB2 -0.02 0.00 0.13 -0.04 2.28 2.34 1ffoB1 PRO 20 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 1ffoB1 PRO 20 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 1ffoB1 PRO 20 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1ffoB1 PRO 20 HD2 -0.04 0.09 0.20 -0.04 3.68 3.90 1ffoB1 PRO 20 HD3 -0.04 0.23 0.24 -0.04 3.65 4.03 1ffoB1 ASN 21 H -0.25 0.65 0.52 -0.55 8.53 8.90 1ffoB1 ASN 21 HA 0.08 0.12 0.77 -0.75 4.76 4.97 1ffoB1 ASN 21 HB2 -0.19 0.17 -0.04 -0.04 2.88 2.78 1ffoB1 ASN 21 HB3 -0.41 -0.04 0.03 -0.04 2.79 2.32 1ffoB1 ASN 21 HD21 0.16 0.57 -0.18 -0.04 7.03 7.54 1ffoB1 ASN 21 HD22 0.05 -0.03 -0.18 -0.04 7.74 7.55 1ffoB1 ILE 22 H 0.06 0.08 0.26 -0.55 8.25 8.10 1ffoB1 ILE 22 HA 0.16 0.19 1.09 -0.75 4.18 4.87 1ffoB1 ILE 22 HB -0.07 -0.08 0.11 -0.04 1.89 1.81 1ffoB1 ILE 22 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 1ffoB1 ILE 22 HG13 0.05 -0.07 -0.33 -0.04 1.21 0.83 1ffoB1 ILE 22 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.68 1ffoB1 ILE 22 HD13 0.01 0.01 -0.08 -0.04 0.88 0.79 1ffoB1 LEU 23 H -0.21 0.64 0.29 -0.55 8.37 8.54 1ffoB1 LEU 23 HA -0.49 0.11 0.80 -0.75 4.35 4.02 1ffoB1 LEU 23 HB2 -2.50 -0.06 -0.08 -0.04 1.64 -1.03 1ffoB1 LEU 23 HB3 -0.86 0.05 0.04 -0.04 1.64 0.83 1ffoB1 LEU 23 HG -0.56 0.11 -0.23 -0.04 1.64 0.93 1ffoB1 LEU 23 HD13 -1.24 -0.00 -0.23 -0.04 0.93 -0.58 1ffoB1 LEU 23 HD23 -0.79 -0.02 -0.14 -0.04 0.89 -0.10 1ffoB1 ASN 24 H -0.46 0.56 0.31 -0.55 8.53 8.39 1ffoB1 ASN 24 HA -0.18 0.30 1.22 -0.75 4.76 5.34 1ffoB1 ASN 24 HB2 -1.15 0.07 0.04 -0.04 2.88 1.80 1ffoB1 ASN 24 HB3 -0.36 -0.03 -0.06 -0.04 2.79 2.29 1ffoB1 ASN 24 HD21 -0.17 -0.07 -0.19 -0.04 7.03 6.56 1ffoB1 ASN 24 HD22 -0.41 0.10 -0.25 -0.04 7.74 7.14 1ffoB1 CYS 25 H -0.06 0.82 0.29 -0.55 8.50 9.00 1ffoB1 CYS 25 HA 0.00 0.20 0.90 -0.75 4.58 4.93 1ffoB1 CYS 25 HB2 -0.06 -0.01 -0.10 -0.04 2.97 2.75 1ffoB1 CYS 25 HB3 -0.02 -0.04 0.16 -0.04 2.97 3.03 1ffoB1 TYR 26 H 0.27 0.73 0.23 -0.55 8.29 8.97 1ffoB1 TYR 26 HA 0.12 0.17 0.97 -0.75 4.56 5.07 1ffoB1 TYR 26 HB2 0.30 -0.03 0.01 -0.04 3.06 3.30 1ffoB1 TYR 26 HB3 0.29 -0.01 0.19 -0.04 2.98 3.40 1ffoB1 TYR 26 HD2 0.14 0.00 -0.08 -0.04 7.15 7.17 1ffoB1 TYR 26 HE2 0.11 -0.02 -0.14 -0.04 6.85 6.76 1ffoB1 VAL 27 H 0.07 0.57 0.38 -0.55 8.24 8.71 1ffoB1 VAL 27 HA -0.01 0.39 1.00 -0.75 4.13 4.75 1ffoB1 VAL 27 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1ffoB1 VAL 27 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.64 1ffoB1 VAL 27 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.68 1ffoB1 THR 28 H 0.04 0.52 0.39 -0.55 8.28 8.68 1ffoB1 THR 28 HA 0.17 0.19 1.00 -0.75 4.39 5.00 1ffoB1 THR 28 HB -0.37 0.02 -0.25 -0.04 4.32 3.69 1ffoB1 THR 28 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.99 1ffoB1 GLN 29 H -0.01 0.23 0.15 -0.55 8.47 8.29 1ffoB1 GLN 29 HA 0.01 -0.06 0.30 -0.75 4.36 3.85 1ffoB1 GLN 29 HB2 0.02 -0.13 -0.42 -0.04 2.15 1.58 1ffoB1 GLN 29 HB3 0.05 0.22 0.23 -0.04 2.02 2.48 1ffoB1 GLN 29 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 1ffoB1 GLN 29 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 1ffoB1 GLN 29 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1ffoB1 GLN 29 HE22 -0.00 0.02 -0.10 -0.04 7.69 7.57 1ffoB1 PHE 30 H -0.38 0.26 -0.06 -0.55 8.34 7.61 1ffoB1 PHE 30 HA -0.10 0.60 0.99 -0.75 4.62 5.36 1ffoB1 PHE 30 HB2 -0.96 0.00 -0.06 -0.04 3.15 2.09 1ffoB1 PHE 30 HB3 -0.36 -0.04 -0.13 -0.04 3.06 2.50 1ffoB1 PHE 30 HD2 -0.02 0.13 -0.35 -0.04 7.28 7.00 1ffoB1 PHE 30 HE2 -0.04 0.13 -0.17 -0.04 7.38 7.25 1ffoB1 PHE 30 HZ 0.01 -0.03 -0.26 -0.04 7.32 6.99 1ffoB1 HIS 31 H 0.32 0.32 0.08 -0.55 8.41 8.58 1ffoB1 HIS 31 HA 0.29 -0.11 0.29 -0.75 4.63 4.34 1ffoB1 HIS 31 HB2 0.14 -0.09 -0.48 -0.04 3.26 2.79 1ffoB1 HIS 31 HB3 0.15 0.32 -0.07 -0.04 3.20 3.57 1ffoB1 HIS 31 HD2 0.10 0.03 -0.25 -0.04 6.97 6.80 1ffoB1 HIS 31 HE1 0.05 -0.07 0.02 -0.04 7.75 7.71 1ffoB1 PRO 32 HA -0.01 0.13 0.31 -0.51 4.44 4.36 1ffoB1 PRO 32 HB2 0.08 -0.07 0.02 -0.04 2.28 2.26 1ffoB1 PRO 32 HB3 0.05 0.02 0.13 -0.04 2.02 2.19 1ffoB1 PRO 32 HG2 0.08 0.00 0.05 -0.04 2.03 2.13 1ffoB1 PRO 32 HG3 0.19 0.07 0.05 -0.04 2.03 2.29 1ffoB1 PRO 32 HD2 -0.01 -0.02 0.12 -0.04 3.68 3.72 1ffoB1 PRO 32 HD3 0.16 0.14 0.25 -0.04 3.65 4.16 1ffoB1 PRO 33 HA -0.17 0.15 0.42 -0.51 4.44 4.33 1ffoB1 PRO 33 HB2 -0.59 0.01 -0.03 -0.04 2.28 1.63 1ffoB1 PRO 33 HB3 -2.68 0.05 0.05 -0.04 2.02 -0.61 1ffoB1 PRO 33 HG2 -0.28 -0.01 0.05 -0.04 2.03 1.74 1ffoB1 PRO 33 HG3 -0.58 0.05 0.05 -0.04 2.03 1.51 1ffoB1 PRO 33 HD2 -0.21 0.08 0.21 -0.04 3.68 3.71 1ffoB1 PRO 33 HD3 -0.68 0.18 0.13 -0.04 3.65 3.24 1ffoB1 HIS 34 H 0.02 0.03 -0.26 -0.55 8.41 7.66 1ffoB1 HIS 34 HA -0.05 0.03 0.38 -0.75 4.63 4.23 1ffoB1 HIS 34 HB2 -0.06 0.00 0.04 -0.04 3.26 3.20 1ffoB1 HIS 34 HB3 -0.07 -0.04 0.07 -0.04 3.20 3.12 1ffoB1 HIS 34 HD2 -0.05 0.03 -0.16 -0.04 6.97 6.73 1ffoB1 HIS 34 HE1 -0.10 -0.03 -0.08 -0.04 7.75 7.50 1ffoB1 ILE 35 H -0.12 0.24 0.25 -0.55 8.25 8.08 1ffoB1 ILE 35 HA -0.42 0.13 0.78 -0.75 4.18 3.93 1ffoB1 ILE 35 HB -0.37 0.11 -0.38 -0.04 1.89 1.21 1ffoB1 ILE 35 HG12 -0.28 -0.04 -0.26 -0.04 1.49 0.87 1ffoB1 ILE 35 HG13 -0.20 0.06 -0.03 -0.04 1.21 1.00 1ffoB1 ILE 35 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.45 1ffoB1 ILE 35 HD13 -0.86 -0.01 -0.19 -0.04 0.88 -0.22 1ffoB1 GLU 36 H -0.17 0.57 0.26 -0.55 8.60 8.71 1ffoB1 GLU 36 HA -0.06 0.14 0.93 -0.75 4.29 4.54 1ffoB1 GLU 36 HB2 -0.03 0.00 -0.00 -0.04 2.09 2.01 1ffoB1 GLU 36 HB3 -0.05 -0.08 0.20 -0.04 1.99 2.02 1ffoB1 GLU 36 HG2 -0.03 0.01 -0.15 -0.04 2.34 2.12 1ffoB1 GLU 36 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 1ffoB1 ILE 37 H -0.06 0.23 0.14 -0.55 8.25 8.00 1ffoB1 ILE 37 HA -0.07 0.31 1.21 -0.75 4.18 4.88 1ffoB1 ILE 37 HB -0.06 -0.00 0.06 -0.04 1.89 1.84 1ffoB1 ILE 37 HG12 -0.12 0.03 -0.20 -0.04 1.49 1.16 1ffoB1 ILE 37 HG13 -0.14 -0.09 -0.41 -0.04 1.21 0.53 1ffoB1 ILE 37 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1ffoB1 ILE 37 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 1ffoB1 GLN 38 H -0.06 0.79 0.37 -0.55 8.47 9.03 1ffoB1 GLN 38 HA -0.05 0.21 0.99 -0.75 4.36 4.76 1ffoB1 GLN 38 HB2 -0.05 0.00 0.06 -0.04 2.15 2.13 1ffoB1 GLN 38 HB3 -0.04 -0.04 -0.14 -0.04 2.02 1.76 1ffoB1 GLN 38 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1ffoB1 GLN 38 HG3 -0.04 -0.01 -0.26 -0.04 2.39 2.04 1ffoB1 GLN 38 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 1ffoB1 GLN 38 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.56 1ffoB1 MET 39 H -0.05 0.26 0.15 -0.55 8.47 8.28 1ffoB1 MET 39 HA -0.08 0.23 0.97 -0.75 4.52 4.89 1ffoB1 MET 39 HB2 -0.07 0.00 0.15 -0.04 2.15 2.20 1ffoB1 MET 39 HB3 -0.09 0.05 -0.02 -0.04 2.03 1.92 1ffoB1 MET 39 HG2 -0.08 -0.07 -0.35 -0.04 2.63 2.09 1ffoB1 MET 39 HG3 -0.09 0.04 -0.16 -0.04 2.56 2.30 1ffoB1 MET 39 HE3 -0.14 0.03 -0.36 -0.04 2.10 1.59 1ffoB1 LEU 40 H -0.08 0.41 0.08 -0.55 8.37 8.23 1ffoB1 LEU 40 HA -0.05 0.29 0.66 -0.75 4.35 4.50 1ffoB1 LEU 40 HB2 -0.10 -0.09 -0.21 -0.04 1.64 1.20 1ffoB1 LEU 40 HB3 -0.05 -0.07 -0.42 -0.04 1.64 1.06 1ffoB1 LEU 40 HG -0.09 0.02 -0.33 -0.04 1.64 1.20 1ffoB1 LEU 40 HD13 -0.07 0.02 -0.24 -0.04 0.93 0.60 1ffoB1 LEU 40 HD23 -0.04 0.01 -0.50 -0.04 0.89 0.32 1ffoB1 LYS 41 H -0.06 0.74 0.05 -0.55 8.42 8.60 1ffoB1 LYS 41 HA -0.39 0.19 0.91 -0.75 4.32 4.27 1ffoB1 LYS 41 HB2 -0.08 0.01 -0.00 -0.04 1.87 1.76 1ffoB1 LYS 41 HB3 -0.07 0.11 0.14 -0.04 1.79 1.93 1ffoB1 LYS 41 HG2 -0.15 -0.01 -0.15 -0.04 1.46 1.10 1ffoB1 LYS 41 HG3 -0.54 -0.01 -0.04 -0.04 1.46 0.83 1ffoB1 LYS 41 HD2 0.12 -0.00 -0.02 -0.04 1.69 1.75 1ffoB1 LYS 41 HD3 0.01 0.04 -0.00 -0.04 1.68 1.68 1ffoB1 LYS 41 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1ffoB1 LYS 41 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1ffoB1 ASN 42 H -0.14 0.62 0.14 -0.55 8.53 8.60 1ffoB1 ASN 42 HA -0.00 0.00 0.35 -0.75 4.76 4.35 1ffoB1 ASN 42 HB2 -0.05 0.25 0.20 -0.04 2.88 3.23 1ffoB1 ASN 42 HB3 -0.02 0.01 0.22 -0.04 2.79 2.96 1ffoB1 ASN 42 HD21 -0.08 -0.07 -0.02 -0.04 7.03 6.82 1ffoB1 ASN 42 HD22 -0.07 0.11 -0.11 -0.04 7.74 7.63 1ffoB1 GLY 43 H 0.02 0.06 -0.29 -0.55 8.43 7.67 1ffoB1 GLY 43 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 1ffoB1 GLY 43 HA3 0.03 0.09 0.20 -0.51 4.01 3.81 1ffoB1 LYS 44 H -0.03 0.30 -1.09 -0.55 8.42 7.04 1ffoB1 LYS 44 HA -0.01 0.09 0.80 -0.75 4.32 4.44 1ffoB1 LYS 44 HB2 -0.02 0.00 0.03 -0.04 1.87 1.85 1ffoB1 LYS 44 HB3 -0.03 0.28 0.16 -0.04 1.79 2.15 1ffoB1 LYS 44 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1ffoB1 LYS 44 HG3 -0.02 0.16 -0.35 -0.04 1.46 1.21 1ffoB1 LYS 44 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.62 1ffoB1 LYS 44 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1ffoB1 LYS 44 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1ffoB1 LYS 44 HE3 -0.01 0.13 -0.01 -0.04 2.99 3.07 1ffoB1 LYS 45 H -0.02 0.13 0.08 -0.55 8.42 8.06 1ffoB1 LYS 45 HA -0.03 -0.01 0.26 -0.75 4.32 3.79 1ffoB1 LYS 45 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 1ffoB1 LYS 45 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1ffoB1 LYS 45 HG2 -0.02 0.07 -0.47 -0.04 1.46 1.00 1ffoB1 LYS 45 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1ffoB1 LYS 45 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1ffoB1 LYS 45 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 1ffoB1 LYS 45 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1ffoB1 LYS 45 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1ffoB1 ILE 46 H -0.03 0.54 0.38 -0.55 8.25 8.59 1ffoB1 ILE 46 HA -0.01 0.12 0.75 -0.75 4.18 4.29 1ffoB1 ILE 46 HB -0.03 -0.05 0.18 -0.04 1.89 1.95 1ffoB1 ILE 46 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1ffoB1 ILE 46 HG13 -0.02 0.06 -0.02 -0.04 1.21 1.19 1ffoB1 ILE 46 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 1ffoB1 ILE 46 HD13 0.06 -0.03 -0.27 -0.04 0.88 0.59 1ffoB1 PRO 47 HA -0.02 0.10 0.70 -0.51 4.44 4.71 1ffoB1 PRO 47 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1ffoB1 PRO 47 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1ffoB1 PRO 47 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 1ffoB1 PRO 47 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1ffoB1 PRO 47 HD2 0.00 0.08 0.26 -0.04 3.68 3.97 1ffoB1 PRO 47 HD3 -0.01 0.25 0.20 -0.04 3.65 4.06 1ffoB1 LYS 48 H -0.03 0.12 0.16 -0.55 8.42 8.12 1ffoB1 LYS 48 HA -0.03 0.02 0.32 -0.75 4.32 3.87 1ffoB1 LYS 48 HB2 -0.02 0.14 -0.04 -0.04 1.87 1.91 1ffoB1 LYS 48 HB3 -0.03 -0.01 0.21 -0.04 1.79 1.91 1ffoB1 LYS 48 HG2 -0.02 0.00 0.05 -0.04 1.46 1.46 1ffoB1 LYS 48 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1ffoB1 LYS 48 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1ffoB1 LYS 48 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1ffoB1 LYS 48 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 1ffoB1 LYS 48 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1ffoB1 VAL 49 H -0.05 0.05 -0.40 -0.55 8.24 7.29 1ffoB1 VAL 49 HA -0.11 0.08 0.49 -0.75 4.13 3.83 1ffoB1 VAL 49 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 1ffoB1 VAL 49 HG13 -0.10 0.00 -0.26 -0.04 0.97 0.57 1ffoB1 VAL 49 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 1ffoB1 GLU 50 H -0.25 0.28 0.47 -0.55 8.60 8.56 1ffoB1 GLU 50 HA -0.13 0.02 0.58 -0.75 4.29 4.00 1ffoB1 GLU 50 HB2 -0.79 -0.04 0.11 -0.04 2.09 1.32 1ffoB1 GLU 50 HB3 -0.18 0.00 0.11 -0.04 1.99 1.88 1ffoB1 GLU 50 HG2 -0.10 -0.00 0.09 -0.04 2.34 2.28 1ffoB1 GLU 50 HG3 -0.18 0.09 0.26 -0.04 2.34 2.47 1ffoB1 MET 51 H -0.07 0.15 0.28 -0.55 8.47 8.29 1ffoB1 MET 51 HA -0.00 0.14 0.93 -0.75 4.52 4.83 1ffoB1 MET 51 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 1ffoB1 MET 51 HB3 0.02 0.03 0.06 -0.04 2.03 2.10 1ffoB1 MET 51 HG2 -0.04 0.06 -0.03 -0.04 2.63 2.58 1ffoB1 MET 51 HG3 -0.02 -0.02 0.02 -0.04 2.56 2.50 1ffoB1 MET 51 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 1ffoB1 SER 52 H 0.11 0.19 0.20 -0.55 8.46 8.41 1ffoB1 SER 52 HA 0.11 0.08 0.68 -0.75 4.49 4.60 1ffoB1 SER 52 HB2 0.10 -0.02 0.19 -0.04 3.95 4.18 1ffoB1 SER 52 HB3 0.15 0.11 0.21 -0.04 3.93 4.35 1ffoB1 ASP 53 H 0.05 0.06 0.18 -0.55 8.40 8.15 1ffoB1 ASP 53 HA 0.03 0.06 0.50 -0.75 4.63 4.47 1ffoB1 ASP 53 HB2 0.03 -0.02 0.10 -0.04 2.71 2.77 1ffoB1 ASP 53 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1ffoB1 MET 54 H 0.03 0.08 0.19 -0.55 8.47 8.22 1ffoB1 MET 54 HA -0.00 0.23 0.81 -0.75 4.52 4.80 1ffoB1 MET 54 HB2 0.04 -0.04 0.15 -0.04 2.15 2.25 1ffoB1 MET 54 HB3 0.09 -0.04 0.01 -0.04 2.03 2.06 1ffoB1 MET 54 HG2 0.14 0.01 -0.02 -0.04 2.63 2.72 1ffoB1 MET 54 HG3 0.10 0.05 -0.01 -0.04 2.56 2.67 1ffoB1 MET 54 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 1ffoB1 SER 55 H -0.26 0.49 0.40 -0.55 8.46 8.54 1ffoB1 SER 55 HA -0.07 0.12 0.89 -0.75 4.49 4.68 1ffoB1 SER 55 HB2 -0.73 -0.00 0.01 -0.04 3.95 3.18 1ffoB1 SER 55 HB3 -0.15 0.00 0.09 -0.04 3.93 3.83 1ffoB1 PHE 56 H -0.35 0.14 0.19 -0.55 8.34 7.76 1ffoB1 PHE 56 HA -0.26 0.14 1.11 -0.75 4.62 4.86 1ffoB1 PHE 56 HB2 -0.69 0.28 -0.14 -0.04 3.15 2.56 1ffoB1 PHE 56 HB3 -1.43 -0.07 -0.13 -0.04 3.06 1.40 1ffoB1 PHE 56 HD2 -0.12 0.13 -0.10 -0.04 7.28 7.14 1ffoB1 PHE 56 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1ffoB1 PHE 56 HZ 0.19 -0.03 -0.02 -0.04 7.32 7.41 1ffoB1 SER 57 H 0.16 0.70 0.15 -0.55 8.46 8.92 1ffoB1 SER 57 HA 0.03 0.25 0.95 -0.75 4.49 4.96 1ffoB1 SER 57 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 1ffoB1 SER 57 HB3 -0.03 -0.10 0.14 -0.04 3.93 3.89 1ffoB1 LYS 58 H -0.09 0.18 0.14 -0.55 8.42 8.10 1ffoB1 LYS 58 HA -0.27 0.11 0.35 -0.75 4.32 3.76 1ffoB1 LYS 58 HB2 -0.13 -0.00 0.04 -0.04 1.87 1.74 1ffoB1 LYS 58 HB3 -0.19 0.04 0.10 -0.04 1.79 1.70 1ffoB1 LYS 58 HG2 -0.11 -0.05 0.13 -0.04 1.46 1.39 1ffoB1 LYS 58 HG3 -0.10 0.02 0.06 -0.04 1.46 1.40 1ffoB1 LYS 58 HD2 -0.12 0.01 0.04 -0.04 1.69 1.58 1ffoB1 LYS 58 HD3 -0.16 0.02 0.04 -0.04 1.68 1.53 1ffoB1 LYS 58 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 1ffoB1 LYS 58 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 1ffoB1 ASP 59 H -0.09 0.00 -0.49 -0.55 8.40 7.28 1ffoB1 ASP 59 HA -0.20 0.21 0.70 -0.75 4.63 4.59 1ffoB1 ASP 59 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1ffoB1 ASP 59 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1ffoB1 TRP 60 H -0.16 0.54 -0.39 -0.55 7.97 7.42 1ffoB1 TRP 60 HA -0.22 0.05 0.30 -0.75 4.62 4.00 1ffoB1 TRP 60 HB2 -0.07 0.24 0.24 -0.04 3.23 3.60 1ffoB1 TRP 60 HB3 -0.14 -0.05 0.09 -0.04 3.23 3.09 1ffoB1 TRP 60 HD1 -0.04 0.08 -0.16 -0.04 7.22 7.05 1ffoB1 TRP 60 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.07 1ffoB1 TRP 60 HE3 -0.48 0.00 0.01 -0.04 7.59 7.09 1ffoB1 TRP 60 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 1ffoB1 TRP 60 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.08 1ffoB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.14 1ffoB1 SER 61 H 0.10 -0.03 -0.71 -0.55 8.46 7.27 1ffoB1 SER 61 HA 0.18 0.21 0.30 -0.75 4.49 4.42 1ffoB1 SER 61 HB2 0.02 0.02 -0.09 -0.04 3.95 3.86 1ffoB1 SER 61 HB3 0.07 0.08 -0.05 -0.04 3.93 3.99 1ffoB1 PHE 62 H -0.14 0.66 0.29 -0.55 8.34 8.59 1ffoB1 PHE 62 HA -0.08 0.12 1.06 -0.75 4.62 4.98 1ffoB1 PHE 62 HB2 -1.02 0.08 0.02 -0.04 3.15 2.20 1ffoB1 PHE 62 HB3 -0.41 0.01 0.06 -0.04 3.06 2.69 1ffoB1 PHE 62 HD2 -0.23 0.09 -0.11 -0.04 7.28 6.99 1ffoB1 PHE 62 HE2 -0.35 -0.02 -0.05 -0.04 7.38 6.92 1ffoB1 PHE 62 HZ -0.21 -0.04 -0.01 -0.04 7.32 7.02 1ffoB1 TYR 63 H -0.26 0.69 0.43 -0.55 8.29 8.60 1ffoB1 TYR 63 HA 0.05 0.17 0.86 -0.75 4.56 4.88 1ffoB1 TYR 63 HB2 -0.11 0.08 0.10 -0.04 3.06 3.10 1ffoB1 TYR 63 HB3 -0.09 -0.13 -0.05 -0.04 2.98 2.67 1ffoB1 TYR 63 HD2 0.09 -0.04 -0.26 -0.04 7.15 6.90 1ffoB1 TYR 63 HE2 0.03 0.05 -0.34 -0.04 6.85 6.55 1ffoB1 ILE 64 H 0.28 0.76 0.40 -0.55 8.25 9.15 1ffoB1 ILE 64 HA 0.15 0.13 0.75 -0.75 4.18 4.46 1ffoB1 ILE 64 HB 0.26 0.02 -0.30 -0.04 1.89 1.83 1ffoB1 ILE 64 HG12 0.11 -0.15 -0.04 -0.04 1.49 1.37 1ffoB1 ILE 64 HG13 0.09 0.14 -0.07 -0.04 1.21 1.33 1ffoB1 ILE 64 HG23 0.11 -0.00 -0.15 -0.04 0.93 0.85 1ffoB1 ILE 64 HD13 0.06 0.01 -0.05 -0.04 0.88 0.86 1ffoB1 LEU 65 H 0.19 0.17 0.18 -0.55 8.37 8.35 1ffoB1 LEU 65 HA 0.27 0.27 1.15 -0.75 4.35 5.29 1ffoB1 LEU 65 HB2 0.29 0.00 -0.03 -0.04 1.64 1.86 1ffoB1 LEU 65 HB3 0.16 -0.05 0.15 -0.04 1.64 1.86 1ffoB1 LEU 65 HG 0.11 0.06 -0.42 -0.04 1.64 1.36 1ffoB1 LEU 65 HD13 0.11 0.02 -0.14 -0.04 0.93 0.88 1ffoB1 LEU 65 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 1ffoB1 ALA 66 H 0.10 0.69 0.35 -0.55 8.40 9.00 1ffoB1 ALA 66 HA 0.03 0.23 0.96 -0.75 4.34 4.81 1ffoB1 ALA 66 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1ffoB1 HIS 67 H -0.25 0.91 0.38 -0.55 8.41 8.91 1ffoB1 HIS 67 HA -0.14 0.21 0.83 -0.75 4.63 4.78 1ffoB1 HIS 67 HB2 -0.11 0.00 0.06 -0.04 3.26 3.17 1ffoB1 HIS 67 HB3 -0.10 -0.03 -0.18 -0.04 3.20 2.84 1ffoB1 HIS 67 HD2 -0.03 -0.05 -0.18 -0.04 6.97 6.67 1ffoB1 HIS 67 HE1 0.00 -0.00 -0.22 -0.04 7.75 7.48 1ffoB1 THR 68 H -0.06 0.56 0.32 -0.55 8.28 8.55 1ffoB1 THR 68 HA -0.08 0.06 0.68 -0.75 4.39 4.30 1ffoB1 THR 68 HB -0.11 0.00 -0.17 -0.04 4.32 4.01 1ffoB1 THR 68 HG23 -0.15 0.01 -0.17 -0.04 1.22 0.88 1ffoB1 GLU 69 H 0.01 0.14 0.19 -0.55 8.60 8.39 1ffoB1 GLU 69 HA 0.10 0.10 0.73 -0.75 4.29 4.47 1ffoB1 GLU 69 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1ffoB1 GLU 69 HB3 0.05 0.05 0.14 -0.04 1.99 2.19 1ffoB1 GLU 69 HG2 0.05 -0.00 0.04 -0.04 2.34 2.39 1ffoB1 GLU 69 HG3 0.02 -0.01 0.15 -0.04 2.34 2.46 1ffoB1 PHE 70 H 0.15 0.70 0.42 -0.55 8.34 9.06 1ffoB1 PHE 70 HA -0.05 0.05 0.42 -0.75 4.62 4.29 1ffoB1 PHE 70 HB2 -0.15 -0.04 0.01 -0.04 3.15 2.93 1ffoB1 PHE 70 HB3 -0.18 0.17 -0.44 -0.04 3.06 2.57 1ffoB1 PHE 70 HD2 -0.88 0.03 -0.23 -0.04 7.28 6.15 1ffoB1 PHE 70 HE2 -0.92 -0.04 -0.38 -0.04 7.38 6.00 1ffoB1 PHE 70 HZ -1.03 -0.01 -0.14 -0.04 7.32 6.10 1ffoB1 THR 71 H -0.05 0.20 0.04 -0.55 8.28 7.93 1ffoB1 THR 71 HA -0.45 0.32 0.82 -0.75 4.39 4.33 1ffoB1 THR 71 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 1ffoB1 THR 71 HG23 -0.08 0.03 -0.33 -0.04 1.22 0.80 1ffoB1 PRO 72 HA 0.07 0.03 0.44 -0.51 4.44 4.47 1ffoB1 PRO 72 HB2 0.19 0.09 -0.01 -0.04 2.28 2.51 1ffoB1 PRO 72 HB3 -0.17 0.03 0.03 -0.04 2.02 1.87 1ffoB1 PRO 72 HG2 -0.11 -0.06 -0.10 -0.04 2.03 1.72 1ffoB1 PRO 72 HG3 -0.18 0.02 0.01 -0.04 2.03 1.85 1ffoB1 PRO 72 HD2 -0.47 0.39 0.22 -0.04 3.68 3.78 1ffoB1 PRO 72 HD3 -1.51 0.14 -0.03 -0.04 3.65 2.21 1ffoB1 THR 73 H 0.26 0.16 0.11 -0.55 8.28 8.26 1ffoB1 THR 73 HA 0.08 0.17 0.88 -0.75 4.39 4.77 1ffoB1 THR 73 HB 0.08 -0.05 0.27 -0.04 4.32 4.57 1ffoB1 THR 73 HG23 0.09 0.07 -0.10 -0.04 1.22 1.23 1ffoB1 GLU 74 H 0.08 0.06 0.23 -0.55 8.60 8.42 1ffoB1 GLU 74 HA 0.10 0.27 0.96 -0.75 4.29 4.86 1ffoB1 GLU 74 HB2 0.05 0.03 0.03 -0.04 2.09 2.16 1ffoB1 GLU 74 HB3 0.05 -0.03 0.11 -0.04 1.99 2.07 1ffoB1 GLU 74 HG2 0.04 0.03 -0.12 -0.04 2.34 2.25 1ffoB1 GLU 74 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1ffoB1 THR 75 H 0.09 -0.14 0.17 -0.55 8.28 7.85 1ffoB1 THR 75 HA 0.06 0.33 1.04 -0.75 4.39 5.06 1ffoB1 THR 75 HB 0.04 0.04 0.03 -0.04 4.32 4.39 1ffoB1 THR 75 HG23 0.03 0.00 -0.06 -0.04 1.22 1.16 1ffoB1 ASP 76 H 0.12 -0.12 0.05 -0.55 8.40 7.90 1ffoB1 ASP 76 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1ffoB1 ASP 76 HB2 0.27 -0.12 0.06 -0.04 2.71 2.87 1ffoB1 ASP 76 HB3 -0.18 0.10 -0.07 -0.04 2.70 2.52 1ffoB1 THR 77 H -0.05 0.11 0.26 -0.55 8.28 8.06 1ffoB1 THR 77 HA 0.30 0.24 0.92 -0.75 4.39 5.10 1ffoB1 THR 77 HB 0.24 0.07 0.11 -0.04 4.32 4.70 1ffoB1 THR 77 HG23 0.06 0.03 -0.00 -0.04 1.22 1.27 1ffoB1 TYR 78 H 0.51 0.28 0.26 -0.55 8.29 8.80 1ffoB1 TYR 78 HA 0.03 0.28 0.94 -0.75 4.56 5.05 1ffoB1 TYR 78 HB2 -0.01 -0.06 0.03 -0.04 3.06 2.98 1ffoB1 TYR 78 HB3 -0.22 0.11 0.09 -0.04 2.98 2.92 1ffoB1 TYR 78 HD2 0.05 0.06 -0.18 -0.04 7.15 7.04 1ffoB1 TYR 78 HE2 0.15 -0.02 -0.14 -0.04 6.85 6.80 1ffoB1 ALA 79 H -0.01 0.64 0.33 -0.55 8.40 8.82 1ffoB1 ALA 79 HA -0.03 0.11 0.61 -0.75 4.34 4.27 1ffoB1 ALA 79 HB3 -0.67 -0.00 -0.21 -0.04 1.41 0.48 1ffoB1 CYS 80 H -0.13 0.58 0.31 -0.55 8.50 8.72 1ffoB1 CYS 80 HA -0.08 0.27 1.04 -0.75 4.58 5.05 1ffoB1 CYS 80 HB2 -0.05 -0.00 -0.11 -0.04 2.97 2.78 1ffoB1 CYS 80 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.95 1ffoB1 ARG 81 H -0.07 0.72 0.33 -0.55 8.46 8.89 1ffoB1 ARG 81 HA -0.05 0.30 1.02 -0.75 4.34 4.85 1ffoB1 ARG 81 HB2 -0.07 -0.08 -0.14 -0.04 1.90 1.57 1ffoB1 ARG 81 HB3 -0.05 -0.06 0.05 -0.04 1.80 1.71 1ffoB1 ARG 81 HG2 -0.03 0.01 -0.27 -0.04 1.67 1.35 1ffoB1 ARG 81 HG3 -0.03 0.02 -0.26 -0.04 1.67 1.35 1ffoB1 ARG 81 HD2 -0.03 -0.03 -0.16 -0.04 3.22 2.97 1ffoB1 ARG 81 HD3 -0.03 -0.03 -0.14 -0.04 3.22 2.97 1ffoB1 VAL 82 H -0.04 0.74 0.32 -0.55 8.24 8.71 1ffoB1 VAL 82 HA -0.07 0.35 1.16 -0.75 4.13 4.82 1ffoB1 VAL 82 HB -0.05 0.02 0.10 -0.04 2.12 2.15 1ffoB1 VAL 82 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.51 1ffoB1 VAL 82 HG23 -0.08 -0.02 -0.25 -0.04 0.95 0.57 1ffoB1 LYS 83 H -0.07 0.64 0.33 -0.55 8.42 8.77 1ffoB1 LYS 83 HA -0.02 0.17 1.03 -0.75 4.32 4.75 1ffoB1 LYS 83 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.78 1ffoB1 LYS 83 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 1ffoB1 LYS 83 HG2 -0.02 0.04 -0.14 -0.04 1.46 1.30 1ffoB1 LYS 83 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 1ffoB1 LYS 83 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.58 1ffoB1 LYS 83 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1ffoB1 LYS 83 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1ffoB1 LYS 83 HE3 -0.02 -0.01 -0.23 -0.04 2.99 2.69 1ffoB1 HIS 84 H 0.03 0.36 0.15 -0.55 8.41 8.40 1ffoB1 HIS 84 HA -0.19 0.18 0.76 -0.75 4.63 4.63 1ffoB1 HIS 84 HB2 -0.20 0.05 -0.20 -0.04 3.26 2.87 1ffoB1 HIS 84 HB3 -0.07 -0.02 0.00 -0.04 3.20 3.08 1ffoB1 HIS 84 HD2 -0.28 0.04 -0.11 -0.04 6.97 6.58 1ffoB1 HIS 84 HE1 0.15 0.58 -0.29 -0.04 7.75 8.15 1ffoB1 ASP 85 H -0.60 0.27 0.08 -0.55 8.40 7.60 1ffoB1 ASP 85 HA -0.06 0.10 0.25 -0.75 4.63 4.17 1ffoB1 ASP 85 HB2 -0.20 0.07 0.06 -0.04 2.71 2.60 1ffoB1 ASP 85 HB3 -0.05 0.03 0.15 -0.04 2.70 2.79 1ffoB1 SER 86 H 0.29 0.09 -0.83 -0.55 8.46 7.46 1ffoB1 SER 86 HA 0.10 0.18 0.84 -0.75 4.49 4.87 1ffoB1 SER 86 HB2 0.15 -0.14 0.08 -0.04 3.95 4.00 1ffoB1 SER 86 HB3 0.32 0.09 -0.01 -0.04 3.93 4.29 1ffoB1 MET 87 H 0.08 0.60 0.04 -0.55 8.47 8.65 1ffoB1 MET 87 HA 0.05 0.13 0.96 -0.75 4.52 4.90 1ffoB1 MET 87 HB2 0.04 0.05 0.22 -0.04 2.15 2.42 1ffoB1 MET 87 HB3 0.03 0.04 0.13 -0.04 2.03 2.19 1ffoB1 MET 87 HG2 0.05 0.06 -0.13 -0.04 2.63 2.57 1ffoB1 MET 87 HG3 0.11 -0.15 -0.14 -0.04 2.56 2.34 1ffoB1 MET 87 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1ffoB1 ALA 88 H 0.03 0.17 0.09 -0.55 8.40 8.14 1ffoB1 ALA 88 HA 0.02 0.06 0.27 -0.75 4.34 3.93 1ffoB1 ALA 88 HB3 0.02 0.00 0.11 -0.04 1.41 1.49 1ffoB1 GLU 89 H 0.02 0.09 -1.13 -0.55 8.60 7.03 1ffoB1 GLU 89 HA 0.01 0.08 0.50 -0.75 4.29 4.12 1ffoB1 GLU 89 HB2 0.01 0.08 0.01 -0.04 2.09 2.15 1ffoB1 GLU 89 HB3 0.01 0.10 -0.01 -0.04 1.99 2.04 1ffoB1 GLU 89 HG2 0.02 -0.19 -0.39 -0.04 2.34 1.73 1ffoB1 GLU 89 HG3 0.02 0.03 -0.17 -0.04 2.34 2.17 1ffoB1 PRO 90 HA -0.00 0.19 0.66 -0.51 4.44 4.78 1ffoB1 PRO 90 HB2 -0.01 -0.01 -0.16 -0.04 2.28 2.06 1ffoB1 PRO 90 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 1ffoB1 PRO 90 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1ffoB1 PRO 90 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 1ffoB1 PRO 90 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 1ffoB1 PRO 90 HD3 0.00 0.12 0.15 -0.04 3.65 3.87 1ffoB1 LYS 91 H -0.01 0.58 0.40 -0.55 8.42 8.84 1ffoB1 LYS 91 HA 0.01 0.14 0.94 -0.75 4.32 4.67 1ffoB1 LYS 91 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 1ffoB1 LYS 91 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 1ffoB1 LYS 91 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 1ffoB1 LYS 91 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1ffoB1 LYS 91 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1ffoB1 LYS 91 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1ffoB1 LYS 91 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1ffoB1 LYS 91 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 1ffoB1 THR 92 H 0.02 0.22 0.18 -0.55 8.28 8.15 1ffoB1 THR 92 HA -0.05 0.37 1.13 -0.75 4.39 5.08 1ffoB1 THR 92 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 1ffoB1 THR 92 HG23 -0.22 -0.02 -0.24 -0.04 1.22 0.69 1ffoB1 VAL 93 H -0.08 0.61 0.32 -0.55 8.24 8.53 1ffoB1 VAL 93 HA 0.09 0.14 0.92 -0.75 4.13 4.53 1ffoB1 VAL 93 HB 0.06 0.06 -0.03 -0.04 2.12 2.17 1ffoB1 VAL 93 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1ffoB1 VAL 93 HG23 0.10 -0.00 -0.16 -0.04 0.95 0.84 1ffoB1 TYR 94 H 0.31 0.15 0.14 -0.55 8.29 8.34 1ffoB1 TYR 94 HA 0.14 0.10 0.86 -0.75 4.56 4.90 1ffoB1 TYR 94 HB2 0.07 -0.01 0.08 -0.04 3.06 3.15 1ffoB1 TYR 94 HB3 0.12 0.10 0.07 -0.04 2.98 3.22 1ffoB1 TYR 94 HD2 0.07 0.04 -0.02 -0.04 7.15 7.20 1ffoB1 TYR 94 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 1ffoB1 TRP 95 H 0.45 0.52 0.27 -0.55 7.97 8.65 1ffoB1 TRP 95 HA 0.09 0.14 0.59 -0.75 4.62 4.68 1ffoB1 TRP 95 HB2 0.03 0.02 -0.11 -0.04 3.23 3.13 1ffoB1 TRP 95 HB3 0.14 -0.04 0.11 -0.04 3.23 3.40 1ffoB1 TRP 95 HD1 0.05 0.14 -0.46 -0.04 7.22 6.91 1ffoB1 TRP 95 HE1 0.10 -0.15 -0.00 -0.04 10.20 10.10 1ffoB1 TRP 95 HE3 0.25 -0.02 -0.01 -0.04 7.59 7.76 1ffoB1 TRP 95 HZ2 0.15 0.08 0.03 -0.04 7.44 7.66 1ffoB1 TRP 95 HZ3 0.22 0.05 -0.02 -0.04 7.13 7.34 1ffoB1 TRP 95 HH2 0.12 0.02 0.00 -0.04 7.19 7.28 1ffoB1 ASP 96 H -0.20 0.29 0.14 -0.55 8.40 8.08 1ffoB1 ASP 96 HA -0.31 0.18 0.87 -0.75 4.63 4.62 1ffoB1 ASP 96 HB2 -0.06 0.09 -0.01 -0.04 2.71 2.69 1ffoB1 ASP 96 HB3 -0.12 0.01 0.22 -0.04 2.70 2.77 1ffoB1 ARG 97 H -1.04 0.26 0.02 -0.55 8.46 7.15 1ffoB1 ARG 97 HA -0.99 0.03 0.29 -0.75 4.34 2.91 1ffoB1 ARG 97 HB2 -0.24 0.05 0.15 -0.04 1.90 1.82 1ffoB1 ARG 97 HB3 -1.23 0.01 0.11 -0.04 1.80 0.65 1ffoB1 ARG 97 HG2 -0.33 -0.09 0.01 -0.04 1.67 1.23 1ffoB1 ARG 97 HG3 -0.17 0.05 -0.14 -0.04 1.67 1.37 1ffoB1 ARG 97 HD2 -0.14 0.02 0.04 -0.04 3.22 3.10 1ffoB1 ARG 97 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 1ffoB1 ASP 98 H -0.25 0.05 -0.74 -0.55 8.40 6.91 1ffoB1 ASP 98 HA -0.07 0.23 0.89 -0.75 4.63 4.92 1ffoB1 ASP 98 HB2 -0.08 -0.01 -0.00 -0.04 2.71 2.58 1ffoB1 ASP 98 HB3 -0.05 0.02 0.17 -0.04 2.70 2.80 1ffoB1 MET 99 H -0.14 0.42 -0.03 -0.55 8.47 8.18 1ffoB1 MET 99 HA -0.02 0.19 0.62 -0.75 4.52 4.56 1ffoB1 MET 99 HB2 -0.05 0.02 0.13 -0.04 2.15 2.22 1ffoB1 MET 99 HB3 0.01 0.01 0.12 -0.04 2.03 2.12 1ffoB1 MET 99 HG2 -0.01 0.01 0.04 -0.04 2.63 2.62 1ffoB1 MET 99 HG3 -0.04 0.12 -0.33 -0.04 2.56 2.26 1ffoB1 MET 99 HE3 0.01 0.00 0.03 -0.04 2.10 2.11