============================================================================= 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 -19.231 -5.754 -33.705 -99.200 -91.000 HIS 14 0.900 -17.965 -17.206 -33.904 -99.200 -91.000 TYR 27 0.840 -15.745 -1.334 -29.897 -99.200 -91.000 PHE 31 1.000 -19.043 5.727 -23.413 -99.200 -91.000 HIS 32 0.900 -15.777 12.760 -19.899 -99.200 -91.000 HIS 35 0.900 -25.096 6.932 -15.836 -99.200 -91.000 PHE 57 1.000 -8.757 5.813 -19.129 -99.200 -91.000 TRP 61 1.040 -6.933 12.061 -21.572 -99.200 -91.000 TRP6 61 1.020 -5.813 10.793 -19.901 -99.200 -91.000 PHE 63 1.000 -14.400 7.236 -19.267 -99.200 -91.000 TYR 64 0.840 -12.208 0.808 -24.773 -99.200 -91.000 HIS 68 0.900 -20.140 -10.548 -24.276 -99.200 -91.000 PHE 71 1.000 -27.239 -12.785 -32.993 -99.200 -91.000 TYR 79 0.840 -31.693 -10.663 -32.709 -99.200 -91.000 HIS 85 0.900 -22.740 9.838 -22.977 -99.200 -91.000 TYR 95 0.840 -33.715 -0.755 -35.472 -99.200 -91.000 TRP 96 1.040 -26.623 -8.099 -36.569 -99.200 -91.000 TRP6 96 1.020 -27.790 -10.035 -37.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fomB1 MET 0 HA 0.04 -0.09 0.17 -0.75 4.52 3.89 3fomB1 MET 0 HB2 0.04 -0.03 0.02 -0.04 2.15 2.14 3fomB1 MET 0 HB3 0.05 -0.02 0.00 -0.04 2.03 2.02 3fomB1 MET 0 HG2 0.20 0.11 -0.25 -0.04 2.63 2.65 3fomB1 MET 0 HG3 0.13 -0.04 -0.05 -0.04 2.56 2.57 3fomB1 MET 0 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 3fomB1 ILE 1 H 0.02 0.08 0.04 -0.55 8.25 7.84 3fomB1 ILE 1 HA 0.05 0.11 0.77 -0.75 4.18 4.36 3fomB1 ILE 1 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 3fomB1 ILE 1 HG12 -0.00 -0.04 0.07 -0.04 1.49 1.48 3fomB1 ILE 1 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 3fomB1 ILE 1 HG23 0.04 0.02 -0.05 -0.04 0.93 0.91 3fomB1 ILE 1 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 3fomB1 GLN 2 H 0.09 0.18 0.10 -0.55 8.47 8.30 3fomB1 GLN 2 HA 0.27 0.19 0.75 -0.75 4.36 4.81 3fomB1 GLN 2 HB2 0.10 -0.04 0.08 -0.04 2.15 2.25 3fomB1 GLN 2 HB3 0.15 0.07 0.11 -0.04 2.02 2.31 3fomB1 GLN 2 HG2 0.09 -0.02 -0.11 -0.04 2.40 2.32 3fomB1 GLN 2 HG3 0.07 0.09 -0.10 -0.04 2.39 2.41 3fomB1 GLN 2 HE21 0.00 0.11 -0.10 -0.04 6.97 6.94 3fomB1 GLN 2 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 3fomB1 LYS 3 H 0.30 0.46 0.34 -0.55 8.42 8.96 3fomB1 LYS 3 HA 0.13 0.13 0.84 -0.75 4.32 4.66 3fomB1 LYS 3 HB2 0.19 -0.11 -0.04 -0.04 1.87 1.88 3fomB1 LYS 3 HB3 0.12 0.10 0.08 -0.04 1.79 2.04 3fomB1 LYS 3 HG2 0.09 0.03 -0.13 -0.04 1.46 1.41 3fomB1 LYS 3 HG3 0.13 0.00 -0.42 -0.04 1.46 1.14 3fomB1 LYS 3 HD2 0.06 -0.02 -0.10 -0.04 1.69 1.59 3fomB1 LYS 3 HD3 0.10 -0.04 -0.19 -0.04 1.68 1.51 3fomB1 LYS 3 HE2 0.08 0.17 -0.11 -0.04 2.99 3.09 3fomB1 LYS 3 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 3fomB1 THR 4 H 0.10 0.12 0.14 -0.55 8.28 8.09 3fomB1 THR 4 HA 0.13 0.05 0.48 -0.75 4.39 4.30 3fomB1 THR 4 HB 0.07 -0.04 0.12 -0.04 4.32 4.43 3fomB1 THR 4 HG23 0.05 0.04 -0.13 -0.04 1.22 1.15 3fomB1 PRO 5 HA 0.14 0.24 0.19 -0.51 4.44 4.50 3fomB1 PRO 5 HB2 -0.11 -0.00 -0.20 -0.04 2.28 1.93 3fomB1 PRO 5 HB3 -0.36 -0.00 -0.07 -0.04 2.02 1.55 3fomB1 PRO 5 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.91 3fomB1 PRO 5 HG3 -0.24 -0.01 -0.08 -0.04 2.03 1.66 3fomB1 PRO 5 HD2 0.04 0.03 0.14 -0.04 3.68 3.84 3fomB1 PRO 5 HD3 -0.44 0.14 0.15 -0.04 3.65 3.46 3fomB1 GLN 6 H 0.07 0.65 0.34 -0.55 8.47 8.99 3fomB1 GLN 6 HA 0.02 0.14 0.83 -0.75 4.36 4.60 3fomB1 GLN 6 HB2 -0.00 -0.10 0.03 -0.04 2.15 2.04 3fomB1 GLN 6 HB3 0.01 -0.02 0.01 -0.04 2.02 1.99 3fomB1 GLN 6 HG2 0.04 0.15 -0.06 -0.04 2.40 2.49 3fomB1 GLN 6 HG3 0.02 -0.08 -0.04 -0.04 2.39 2.25 3fomB1 GLN 6 HE21 0.04 -0.09 -0.07 -0.04 6.97 6.80 3fomB1 GLN 6 HE22 0.04 0.37 -0.18 -0.04 7.69 7.88 3fomB1 ILE 7 H 0.03 0.22 0.15 -0.55 8.25 8.10 3fomB1 ILE 7 HA 0.04 0.36 1.05 -0.75 4.18 4.88 3fomB1 ILE 7 HB 0.03 -0.02 -0.02 -0.04 1.89 1.85 3fomB1 ILE 7 HG12 -0.02 0.01 -0.32 -0.04 1.49 1.13 3fomB1 ILE 7 HG13 -0.00 -0.07 -0.62 -0.04 1.21 0.48 3fomB1 ILE 7 HG23 0.05 -0.02 -0.29 -0.04 0.93 0.63 3fomB1 ILE 7 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.67 3fomB1 GLN 8 H 0.17 0.66 0.32 -0.55 8.47 9.07 3fomB1 GLN 8 HA 0.16 0.14 0.68 -0.75 4.36 4.58 3fomB1 GLN 8 HB2 0.30 -0.02 0.10 -0.04 2.15 2.49 3fomB1 GLN 8 HB3 0.21 0.03 -0.03 -0.04 2.02 2.19 3fomB1 GLN 8 HG2 0.08 0.04 0.08 -0.04 2.40 2.56 3fomB1 GLN 8 HG3 0.09 -0.01 -0.25 -0.04 2.39 2.18 3fomB1 GLN 8 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.87 3fomB1 GLN 8 HE22 0.12 -0.00 -0.11 -0.04 7.69 7.66 3fomB1 VAL 9 H 0.24 0.24 0.12 -0.55 8.24 8.29 3fomB1 VAL 9 HA 0.08 0.40 1.08 -0.75 4.13 4.94 3fomB1 VAL 9 HB 0.24 0.01 -0.10 -0.04 2.12 2.22 3fomB1 VAL 9 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 3fomB1 VAL 9 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 3fomB1 TYR 10 H -0.27 0.55 0.35 -0.55 8.29 8.37 3fomB1 TYR 10 HA 0.48 0.09 0.69 -0.75 4.56 5.07 3fomB1 TYR 10 HB2 0.14 0.07 0.05 -0.04 3.06 3.29 3fomB1 TYR 10 HB3 0.15 0.10 -0.29 -0.04 2.98 2.90 3fomB1 TYR 10 HD2 0.05 0.06 -0.50 -0.04 7.15 6.73 3fomB1 TYR 10 HE2 0.03 -0.00 -0.13 -0.04 6.85 6.70 3fomB1 SER 11 H 0.41 0.19 0.17 -0.55 8.46 8.69 3fomB1 SER 11 HA -0.24 0.15 0.92 -0.75 4.49 4.57 3fomB1 SER 11 HB2 0.17 -0.07 0.17 -0.04 3.95 4.17 3fomB1 SER 11 HB3 0.11 -0.11 0.07 -0.04 3.93 3.97 3fomB1 ARG 12 H -0.06 0.44 0.40 -0.55 8.46 8.70 3fomB1 ARG 12 HA -0.09 0.08 0.44 -0.75 4.34 4.03 3fomB1 ARG 12 HB2 -0.19 -0.01 0.06 -0.04 1.90 1.72 3fomB1 ARG 12 HB3 -0.20 -0.14 0.22 -0.04 1.80 1.65 3fomB1 ARG 12 HG2 -1.10 0.03 -0.31 -0.04 1.67 0.25 3fomB1 ARG 12 HG3 -0.30 0.01 0.01 -0.04 1.67 1.34 3fomB1 ARG 12 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 3fomB1 ARG 12 HD3 -0.18 0.00 -0.05 -0.04 3.22 2.95 3fomB1 HIS 13 H 0.03 -0.01 0.10 -0.55 8.41 7.98 3fomB1 HIS 13 HA 0.05 0.20 0.76 -0.75 4.63 4.88 3fomB1 HIS 13 HB2 0.04 -0.01 0.02 -0.04 3.26 3.27 3fomB1 HIS 13 HB3 0.03 0.08 0.10 -0.04 3.20 3.37 3fomB1 HIS 13 HD2 0.01 -0.09 0.04 -0.04 6.97 6.88 3fomB1 HIS 13 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 3fomB1 PRO 14 HA 0.16 0.12 0.54 -0.51 4.44 4.75 3fomB1 PRO 14 HB2 0.08 -0.01 0.03 -0.04 2.28 2.35 3fomB1 PRO 14 HB3 0.09 0.05 0.06 -0.04 2.02 2.17 3fomB1 PRO 14 HG2 0.07 0.01 0.07 -0.04 2.03 2.14 3fomB1 PRO 14 HG3 0.08 0.05 0.06 -0.04 2.03 2.19 3fomB1 PRO 14 HD2 0.14 0.07 0.19 -0.04 3.68 4.04 3fomB1 PRO 14 HD3 0.14 0.15 0.17 -0.04 3.65 4.06 3fomB1 PRO 15 HA 0.16 0.03 0.29 -0.51 4.44 4.40 3fomB1 PRO 15 HB2 0.39 -0.03 -0.04 -0.04 2.28 2.56 3fomB1 PRO 15 HB3 0.71 -0.01 0.10 -0.04 2.02 2.78 3fomB1 PRO 15 HG2 0.16 -0.01 0.14 -0.04 2.03 2.29 3fomB1 PRO 15 HG3 0.28 0.07 0.16 -0.04 2.03 2.50 3fomB1 PRO 15 HD2 0.16 0.07 0.21 -0.04 3.68 4.07 3fomB1 PRO 15 HD3 0.29 0.16 0.29 -0.04 3.65 4.34 3fomB1 GLU 16 H 0.03 0.25 0.12 -0.55 8.60 8.45 3fomB1 GLU 16 HA 0.05 0.08 0.70 -0.75 4.29 4.37 3fomB1 GLU 16 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 3fomB1 GLU 16 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 3fomB1 GLU 16 HG2 0.04 0.05 -0.05 -0.04 2.34 2.33 3fomB1 GLU 16 HG3 0.04 0.16 -0.24 -0.04 2.34 2.26 3fomB1 ASN 17 H 0.05 0.10 -0.01 -0.55 8.53 8.12 3fomB1 ASN 17 HA 0.02 0.16 0.21 -0.75 4.76 4.40 3fomB1 ASN 17 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 3fomB1 ASN 17 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 3fomB1 ASN 17 HD21 0.05 0.05 -0.11 -0.04 7.03 6.97 3fomB1 ASN 17 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 3fomB1 GLY 18 H -0.03 0.64 0.25 -0.55 8.43 8.75 3fomB1 GLY 18 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.73 3fomB1 GLY 18 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 3fomB1 LYS 19 H -0.08 0.36 -0.11 -0.55 8.42 8.04 3fomB1 LYS 19 HA -0.05 0.20 1.11 -0.75 4.32 4.82 3fomB1 LYS 19 HB2 -0.04 0.18 0.03 -0.04 1.87 2.00 3fomB1 LYS 19 HB3 -0.05 0.02 0.01 -0.04 1.79 1.72 3fomB1 LYS 19 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 3fomB1 LYS 19 HG3 -0.03 0.04 0.00 -0.04 1.46 1.43 3fomB1 LYS 19 HD2 -0.02 0.06 -0.15 -0.04 1.69 1.54 3fomB1 LYS 19 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 3fomB1 LYS 19 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3fomB1 LYS 19 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3fomB1 PRO 20 HA -0.11 -0.01 0.45 -0.51 4.44 4.26 3fomB1 PRO 20 HB2 -0.04 0.00 0.08 -0.04 2.28 2.28 3fomB1 PRO 20 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 3fomB1 PRO 20 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 3fomB1 PRO 20 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 3fomB1 PRO 20 HD2 -0.04 0.12 0.29 -0.04 3.68 4.00 3fomB1 PRO 20 HD3 -0.05 0.16 0.07 -0.04 3.65 3.79 3fomB1 ASN 21 H -0.10 0.45 0.45 -0.55 8.53 8.79 3fomB1 ASN 21 HA 0.10 0.12 0.77 -0.75 4.76 4.99 3fomB1 ASN 21 HB2 -0.17 0.20 -0.08 -0.04 2.88 2.79 3fomB1 ASN 21 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 3fomB1 ASN 21 HD21 0.19 0.20 -0.33 -0.04 7.03 7.04 3fomB1 ASN 21 HD22 0.05 -0.05 -0.12 -0.04 7.74 7.58 3fomB1 ILE 22 H 0.14 0.10 0.27 -0.55 8.25 8.21 3fomB1 ILE 22 HA 0.09 0.24 0.94 -0.75 4.18 4.69 3fomB1 ILE 22 HB -0.05 -0.08 0.10 -0.04 1.89 1.83 3fomB1 ILE 22 HG12 0.08 -0.07 -0.40 -0.04 1.49 1.06 3fomB1 ILE 22 HG13 0.03 0.01 -0.08 -0.04 1.21 1.13 3fomB1 ILE 22 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 3fomB1 ILE 22 HD13 0.07 0.03 -0.00 -0.04 0.88 0.94 3fomB1 LEU 23 H -0.22 0.69 0.27 -0.55 8.37 8.56 3fomB1 LEU 23 HA -0.65 0.17 0.92 -0.75 4.35 4.03 3fomB1 LEU 23 HB2 -2.16 -0.04 -0.12 -0.04 1.64 -0.72 3fomB1 LEU 23 HB3 -0.68 0.02 0.01 -0.04 1.64 0.95 3fomB1 LEU 23 HG -0.55 0.07 -0.37 -0.04 1.64 0.75 3fomB1 LEU 23 HD13 -1.38 0.01 -0.21 -0.04 0.93 -0.70 3fomB1 LEU 23 HD23 -0.62 -0.02 -0.18 -0.04 0.89 0.02 3fomB1 ASN 24 H -0.55 0.74 0.38 -0.55 8.53 8.55 3fomB1 ASN 24 HA -0.20 0.29 1.00 -0.75 4.76 5.10 3fomB1 ASN 24 HB2 -1.30 0.12 0.10 -0.04 2.88 1.75 3fomB1 ASN 24 HB3 -0.50 -0.03 -0.08 -0.04 2.79 2.14 3fomB1 ASN 24 HD21 -0.19 -0.04 -0.16 -0.04 7.03 6.60 3fomB1 ASN 24 HD22 -0.39 0.08 -0.23 -0.04 7.74 7.15 3fomB1 CYS 25 H -0.07 0.77 0.31 -0.55 8.50 8.96 3fomB1 CYS 25 HA 0.01 0.29 0.96 -0.75 4.58 5.08 3fomB1 CYS 25 HB2 -0.05 -0.03 -0.02 -0.04 2.97 2.83 3fomB1 CYS 25 HB3 -0.02 -0.06 0.15 -0.04 2.97 3.01 3fomB1 TYR 26 H 0.30 0.84 0.26 -0.55 8.29 9.13 3fomB1 TYR 26 HA 0.12 0.14 0.89 -0.75 4.56 4.96 3fomB1 TYR 26 HB2 0.33 -0.02 0.00 -0.04 3.06 3.33 3fomB1 TYR 26 HB3 0.28 -0.04 0.19 -0.04 2.98 3.37 3fomB1 TYR 26 HD2 0.10 0.02 -0.08 -0.04 7.15 7.15 3fomB1 TYR 26 HE2 -0.00 -0.02 -0.15 -0.04 6.85 6.64 3fomB1 VAL 27 H 0.11 0.65 0.40 -0.55 8.24 8.85 3fomB1 VAL 27 HA -0.01 0.41 1.11 -0.75 4.13 4.89 3fomB1 VAL 27 HB 0.09 -0.04 0.11 -0.04 2.12 2.23 3fomB1 VAL 27 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.64 3fomB1 VAL 27 HG23 0.01 0.02 -0.28 -0.04 0.95 0.65 3fomB1 THR 28 H 0.02 0.62 0.39 -0.55 8.28 8.76 3fomB1 THR 28 HA 0.10 0.27 1.20 -0.75 4.39 5.21 3fomB1 THR 28 HB -0.11 -0.07 0.05 -0.04 4.32 4.15 3fomB1 THR 28 HG23 -0.69 -0.00 -0.33 -0.04 1.22 0.15 3fomB1 GLN 29 H 0.01 0.21 0.11 -0.55 8.47 8.26 3fomB1 GLN 29 HA 0.02 -0.05 0.26 -0.75 4.36 3.84 3fomB1 GLN 29 HB2 0.05 0.16 -0.12 -0.04 2.15 2.20 3fomB1 GLN 29 HB3 0.05 0.01 0.15 -0.04 2.02 2.19 3fomB1 GLN 29 HG2 -0.01 -0.08 -0.18 -0.04 2.40 2.09 3fomB1 GLN 29 HG3 0.01 0.03 -0.07 -0.04 2.39 2.31 3fomB1 GLN 29 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 3fomB1 GLN 29 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 3fomB1 PHE 30 H -0.24 0.27 -0.14 -0.55 8.34 7.68 3fomB1 PHE 30 HA 0.04 0.32 0.83 -0.75 4.62 5.06 3fomB1 PHE 30 HB2 -0.58 0.09 -0.02 -0.04 3.15 2.61 3fomB1 PHE 30 HB3 -0.22 -0.04 -0.25 -0.04 3.06 2.51 3fomB1 PHE 30 HD2 -0.04 0.13 -0.40 -0.04 7.28 6.93 3fomB1 PHE 30 HE2 -0.02 0.14 -0.20 -0.04 7.38 7.26 3fomB1 PHE 30 HZ 0.02 -0.03 -0.21 -0.04 7.32 7.06 3fomB1 HIS 31 H 0.39 0.59 0.26 -0.55 8.41 9.10 3fomB1 HIS 31 HA 0.37 -0.01 0.28 -0.75 4.63 4.52 3fomB1 HIS 31 HB2 0.21 0.04 -0.07 -0.04 3.26 3.41 3fomB1 HIS 31 HB3 0.18 -0.02 0.05 -0.04 3.20 3.37 3fomB1 HIS 31 HD2 0.10 0.16 -0.18 -0.04 6.97 7.01 3fomB1 HIS 31 HE1 0.14 -0.02 0.03 -0.04 7.75 7.86 3fomB1 PRO 32 HA -1.21 0.11 0.35 -0.51 4.44 3.18 3fomB1 PRO 32 HB2 -0.20 -0.06 0.07 -0.04 2.28 2.05 3fomB1 PRO 32 HB3 -0.38 0.05 0.11 -0.04 2.02 1.76 3fomB1 PRO 32 HG2 -0.12 0.01 0.05 -0.04 2.03 1.93 3fomB1 PRO 32 HG3 -0.12 0.06 0.08 -0.04 2.03 2.00 3fomB1 PRO 32 HD2 -0.14 0.03 0.24 -0.04 3.68 3.78 3fomB1 PRO 32 HD3 -0.01 0.14 0.28 -0.04 3.65 4.02 3fomB1 PRO 33 HA -0.34 0.10 0.28 -0.51 4.44 3.96 3fomB1 PRO 33 HB2 -0.41 0.02 -0.04 -0.04 2.28 1.81 3fomB1 PRO 33 HB3 -1.83 0.05 0.08 -0.04 2.02 0.27 3fomB1 PRO 33 HG2 -0.23 0.01 0.07 -0.04 2.03 1.83 3fomB1 PRO 33 HG3 -0.41 0.06 0.07 -0.04 2.03 1.71 3fomB1 PRO 33 HD2 -0.29 0.09 0.20 -0.04 3.68 3.64 3fomB1 PRO 33 HD3 -0.34 0.16 0.19 -0.04 3.65 3.61 3fomB1 HIS 34 H 0.01 0.02 -0.24 -0.55 8.41 7.66 3fomB1 HIS 34 HA -0.04 0.04 0.41 -0.75 4.63 4.28 3fomB1 HIS 34 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.19 3fomB1 HIS 34 HB3 -0.08 -0.03 0.06 -0.04 3.20 3.11 3fomB1 HIS 34 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.89 3fomB1 HIS 34 HE1 -0.04 -0.01 -0.12 -0.04 7.75 7.53 3fomB1 ILE 35 H -0.50 0.24 0.26 -0.55 8.25 7.70 3fomB1 ILE 35 HA -0.14 0.17 0.73 -0.75 4.18 4.18 3fomB1 ILE 35 HB -0.34 0.14 -0.38 -0.04 1.89 1.27 3fomB1 ILE 35 HG12 -0.27 -0.04 -0.24 -0.04 1.49 0.90 3fomB1 ILE 35 HG13 -0.19 0.08 -0.03 -0.04 1.21 1.03 3fomB1 ILE 35 HG23 -0.22 -0.01 -0.14 -0.04 0.93 0.52 3fomB1 ILE 35 HD13 -0.98 -0.01 -0.18 -0.04 0.88 -0.33 3fomB1 GLU 36 H -0.14 0.67 0.30 -0.55 8.60 8.88 3fomB1 GLU 36 HA -0.14 0.13 0.95 -0.75 4.29 4.48 3fomB1 GLU 36 HB2 -0.06 -0.02 0.20 -0.04 2.09 2.17 3fomB1 GLU 36 HB3 -0.06 0.01 0.03 -0.04 1.99 1.93 3fomB1 GLU 36 HG2 -0.08 0.03 -0.03 -0.04 2.34 2.22 3fomB1 GLU 36 HG3 -0.19 -0.06 -0.33 -0.04 2.34 1.72 3fomB1 ILE 37 H -0.09 0.23 0.13 -0.55 8.25 7.98 3fomB1 ILE 37 HA -0.07 0.34 1.05 -0.75 4.18 4.74 3fomB1 ILE 37 HB -0.05 -0.01 0.06 -0.04 1.89 1.84 3fomB1 ILE 37 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.22 3fomB1 ILE 37 HG13 -0.13 -0.09 -0.47 -0.04 1.21 0.48 3fomB1 ILE 37 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3fomB1 ILE 37 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.66 3fomB1 GLN 38 H -0.05 0.64 0.28 -0.55 8.47 8.80 3fomB1 GLN 38 HA -0.04 0.17 0.74 -0.75 4.36 4.48 3fomB1 GLN 38 HB2 -0.03 0.03 -0.02 -0.04 2.15 2.09 3fomB1 GLN 38 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 3fomB1 GLN 38 HG2 -0.04 0.05 -0.08 -0.04 2.40 2.29 3fomB1 GLN 38 HG3 -0.04 -0.08 0.00 -0.04 2.39 2.23 3fomB1 GLN 38 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.85 3fomB1 GLN 38 HE22 -0.03 0.01 -0.10 -0.04 7.69 7.54 3fomB1 MET 39 H -0.04 0.20 0.13 -0.55 8.47 8.22 3fomB1 MET 39 HA -0.04 0.26 1.02 -0.75 4.52 5.00 3fomB1 MET 39 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.10 3fomB1 MET 39 HB3 -0.05 0.05 -0.02 -0.04 2.03 1.96 3fomB1 MET 39 HG2 -0.06 0.00 -0.21 -0.04 2.63 2.33 3fomB1 MET 39 HG3 -0.06 -0.01 -0.11 -0.04 2.56 2.34 3fomB1 MET 39 HE3 -0.17 0.01 -0.33 -0.04 2.10 1.56 3fomB1 LEU 40 H -0.01 0.87 0.35 -0.55 8.37 9.04 3fomB1 LEU 40 HA -0.00 0.30 0.83 -0.75 4.35 4.72 3fomB1 LEU 40 HB2 -0.04 -0.07 -0.10 -0.04 1.64 1.39 3fomB1 LEU 40 HB3 -0.02 -0.15 -0.39 -0.04 1.64 1.04 3fomB1 LEU 40 HG -0.04 0.01 -0.52 -0.04 1.64 1.04 3fomB1 LEU 40 HD13 -0.06 0.00 -0.28 -0.04 0.93 0.56 3fomB1 LEU 40 HD23 -0.02 0.05 -0.57 -0.04 0.89 0.31 3fomB1 LYS 41 H -0.01 0.82 0.21 -0.55 8.42 8.89 3fomB1 LYS 41 HA -0.28 0.25 0.99 -0.75 4.32 4.52 3fomB1 LYS 41 HB2 0.10 0.01 0.04 -0.04 1.87 1.99 3fomB1 LYS 41 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 3fomB1 LYS 41 HG2 -0.09 -0.01 -0.21 -0.04 1.46 1.11 3fomB1 LYS 41 HG3 -0.40 -0.00 0.03 -0.04 1.46 1.05 3fomB1 LYS 41 HD2 0.25 -0.01 -0.01 -0.04 1.69 1.88 3fomB1 LYS 41 HD3 0.07 0.03 -0.01 -0.04 1.68 1.73 3fomB1 LYS 41 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 3fomB1 LYS 41 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 3fomB1 ASN 42 H -0.22 0.64 0.20 -0.55 8.53 8.60 3fomB1 ASN 42 HA -0.04 0.01 0.33 -0.75 4.76 4.30 3fomB1 ASN 42 HB2 -0.04 0.17 0.01 -0.04 2.88 2.98 3fomB1 ASN 42 HB3 -0.02 0.02 0.21 -0.04 2.79 2.96 3fomB1 ASN 42 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.90 3fomB1 ASN 42 HD22 -0.03 0.06 -0.05 -0.04 7.74 7.68 3fomB1 GLY 43 H -0.02 0.03 -0.61 -0.55 8.43 7.29 3fomB1 GLY 43 HA2 0.02 -0.02 0.13 -0.51 4.01 3.63 3fomB1 GLY 43 HA3 0.02 0.19 0.57 -0.51 4.01 4.29 3fomB1 LYS 44 H -0.02 0.44 -0.36 -0.55 8.42 7.93 3fomB1 LYS 44 HA -0.01 0.15 0.85 -0.75 4.32 4.56 3fomB1 LYS 44 HB2 -0.00 -0.00 -0.07 -0.04 1.87 1.75 3fomB1 LYS 44 HB3 -0.01 0.15 0.05 -0.04 1.79 1.94 3fomB1 LYS 44 HG2 -0.00 0.13 -0.24 -0.04 1.46 1.31 3fomB1 LYS 44 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.34 3fomB1 LYS 44 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 3fomB1 LYS 44 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3fomB1 LYS 44 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3fomB1 LYS 44 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3fomB1 LYS 45 H -0.01 0.12 0.10 -0.55 8.42 8.07 3fomB1 LYS 45 HA -0.01 0.09 0.40 -0.75 4.32 4.05 3fomB1 LYS 45 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.89 3fomB1 LYS 45 HB3 -0.01 0.10 -0.07 -0.04 1.79 1.76 3fomB1 LYS 45 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.40 3fomB1 LYS 45 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 3fomB1 LYS 45 HD2 -0.02 0.04 0.05 -0.04 1.69 1.73 3fomB1 LYS 45 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3fomB1 LYS 45 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 3fomB1 LYS 45 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3fomB1 ILE 46 H -0.00 0.66 0.43 -0.55 8.25 8.79 3fomB1 ILE 46 HA 0.01 0.11 0.76 -0.75 4.18 4.31 3fomB1 ILE 46 HB -0.00 -0.03 0.04 -0.04 1.89 1.86 3fomB1 ILE 46 HG12 0.07 0.02 0.00 -0.04 1.49 1.54 3fomB1 ILE 46 HG13 0.04 -0.06 -0.08 -0.04 1.21 1.07 3fomB1 ILE 46 HG23 0.00 0.00 -0.17 -0.04 0.93 0.73 3fomB1 ILE 46 HD13 0.11 -0.02 -0.26 -0.04 0.88 0.68 3fomB1 PRO 47 HA -0.01 0.07 0.59 -0.51 4.44 4.57 3fomB1 PRO 47 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 3fomB1 PRO 47 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 3fomB1 PRO 47 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 3fomB1 PRO 47 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3fomB1 PRO 47 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 3fomB1 PRO 47 HD3 0.01 0.13 0.27 -0.04 3.65 4.02 3fomB1 LYS 48 H -0.02 0.00 0.17 -0.55 8.42 8.02 3fomB1 LYS 48 HA -0.03 0.03 0.41 -0.75 4.32 3.97 3fomB1 LYS 48 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 3fomB1 LYS 48 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.82 3fomB1 LYS 48 HG2 -0.01 -0.04 -0.36 -0.04 1.46 1.00 3fomB1 LYS 48 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 3fomB1 LYS 48 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3fomB1 LYS 48 HD3 -0.01 0.04 0.06 -0.04 1.68 1.72 3fomB1 LYS 48 HE2 -0.02 0.00 0.47 -0.04 2.99 3.40 3fomB1 LYS 48 HE3 -0.01 -0.03 0.16 -0.04 2.99 3.06 3fomB1 VAL 49 H -0.05 0.05 0.02 -0.55 8.24 7.71 3fomB1 VAL 49 HA -0.10 0.17 0.88 -0.75 4.13 4.33 3fomB1 VAL 49 HB -0.10 0.05 -0.04 -0.04 2.12 1.98 3fomB1 VAL 49 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 3fomB1 VAL 49 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.63 3fomB1 GLU 50 H -0.30 0.57 0.38 -0.55 8.60 8.70 3fomB1 GLU 50 HA -0.13 0.10 0.70 -0.75 4.29 4.21 3fomB1 GLU 50 HB2 -0.96 -0.03 0.08 -0.04 2.09 1.14 3fomB1 GLU 50 HB3 -0.18 0.02 0.03 -0.04 1.99 1.82 3fomB1 GLU 50 HG2 -0.14 0.03 -0.05 -0.04 2.34 2.15 3fomB1 GLU 50 HG3 -0.29 0.02 0.10 -0.04 2.34 2.13 3fomB1 MET 51 H -0.05 0.18 0.25 -0.55 8.47 8.30 3fomB1 MET 51 HA 0.03 0.24 1.08 -0.75 4.52 5.11 3fomB1 MET 51 HB2 0.00 -0.03 0.15 -0.04 2.15 2.24 3fomB1 MET 51 HB3 0.02 0.06 0.08 -0.04 2.03 2.15 3fomB1 MET 51 HG2 -0.04 -0.01 -0.14 -0.04 2.63 2.40 3fomB1 MET 51 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.53 3fomB1 MET 51 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 3fomB1 SER 52 H 0.11 0.45 0.27 -0.55 8.46 8.75 3fomB1 SER 52 HA 0.09 0.06 0.59 -0.75 4.49 4.47 3fomB1 SER 52 HB2 0.10 0.00 0.16 -0.04 3.95 4.17 3fomB1 SER 52 HB3 0.13 0.02 0.16 -0.04 3.93 4.20 3fomB1 ASP 53 H 0.05 0.07 0.14 -0.55 8.40 8.12 3fomB1 ASP 53 HA 0.03 0.06 0.66 -0.75 4.63 4.63 3fomB1 ASP 53 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 3fomB1 ASP 53 HB3 0.01 0.15 0.02 -0.04 2.70 2.85 3fomB1 MET 54 H 0.04 0.08 0.18 -0.55 8.47 8.22 3fomB1 MET 54 HA -0.01 0.18 0.63 -0.75 4.52 4.57 3fomB1 MET 54 HB2 0.07 -0.02 0.16 -0.04 2.15 2.32 3fomB1 MET 54 HB3 0.09 -0.07 0.09 -0.04 2.03 2.10 3fomB1 MET 54 HG2 0.23 0.13 0.13 -0.04 2.63 3.09 3fomB1 MET 54 HG3 0.14 0.05 0.03 -0.04 2.56 2.75 3fomB1 MET 54 HE3 0.16 -0.02 0.00 -0.04 2.10 2.20 3fomB1 SER 55 H -0.48 0.37 0.33 -0.55 8.46 8.14 3fomB1 SER 55 HA -0.05 0.13 0.34 -0.75 4.49 4.16 3fomB1 SER 55 HB2 -0.26 0.05 0.01 -0.04 3.95 3.71 3fomB1 SER 55 HB3 -0.61 0.01 0.08 -0.04 3.93 3.36 3fomB1 PHE 56 H -0.57 0.33 0.24 -0.55 8.34 7.79 3fomB1 PHE 56 HA -0.21 0.22 0.81 -0.75 4.62 4.69 3fomB1 PHE 56 HB2 -0.42 0.09 -0.38 -0.04 3.15 2.41 3fomB1 PHE 56 HB3 -0.97 0.01 -0.31 -0.04 3.06 1.75 3fomB1 PHE 56 HD2 -0.07 0.06 -0.26 -0.04 7.28 6.98 3fomB1 PHE 56 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 3fomB1 PHE 56 HZ 0.18 -0.02 -0.04 -0.04 7.32 7.40 3fomB1 SER 57 H 0.13 0.49 0.09 -0.55 8.46 8.62 3fomB1 SER 57 HA 0.03 0.20 0.72 -0.75 4.49 4.68 3fomB1 SER 57 HB2 -0.01 -0.14 -0.02 -0.04 3.95 3.75 3fomB1 SER 57 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.95 3fomB1 LYS 58 H -0.10 0.17 0.15 -0.55 8.42 8.08 3fomB1 LYS 58 HA -0.32 0.11 0.31 -0.75 4.32 3.66 3fomB1 LYS 58 HB2 -0.15 0.03 0.13 -0.04 1.87 1.84 3fomB1 LYS 58 HB3 -0.13 -0.03 0.14 -0.04 1.79 1.73 3fomB1 LYS 58 HG2 -0.15 0.00 -0.13 -0.04 1.46 1.14 3fomB1 LYS 58 HG3 -0.26 0.03 0.04 -0.04 1.46 1.23 3fomB1 LYS 58 HD2 -0.12 0.01 0.01 -0.04 1.69 1.55 3fomB1 LYS 58 HD3 -0.11 -0.00 0.03 -0.04 1.68 1.55 3fomB1 LYS 58 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 3fomB1 LYS 58 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 3fomB1 ASP 59 H -0.13 -0.01 -0.39 -0.55 8.40 7.32 3fomB1 ASP 59 HA -0.26 0.20 0.63 -0.75 4.63 4.45 3fomB1 ASP 59 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 3fomB1 ASP 59 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.62 3fomB1 TRP 60 H -0.21 0.85 -0.34 -0.55 7.97 7.72 3fomB1 TRP 60 HA -0.15 0.04 0.25 -0.75 4.62 4.01 3fomB1 TRP 60 HB2 -0.16 0.26 0.36 -0.04 3.23 3.65 3fomB1 TRP 60 HB3 -0.31 -0.06 0.10 -0.04 3.23 2.92 3fomB1 TRP 60 HD1 -0.08 0.06 -0.11 -0.04 7.22 7.05 3fomB1 TRP 60 HE1 -0.04 -0.04 -0.03 -0.04 10.20 10.05 3fomB1 TRP 60 HE3 -0.53 -0.01 -0.01 -0.04 7.59 7.01 3fomB1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.34 3fomB1 TRP 60 HZ3 0.03 -0.03 -0.03 -0.04 7.13 7.06 3fomB1 TRP 60 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.12 3fomB1 SER 61 H 0.03 -0.05 -0.55 -0.55 8.46 7.34 3fomB1 SER 61 HA -0.00 0.20 0.30 -0.75 4.49 4.23 3fomB1 SER 61 HB2 0.04 0.05 -0.17 -0.04 3.95 3.82 3fomB1 SER 61 HB3 0.04 0.06 -0.07 -0.04 3.93 3.92 3fomB1 PHE 62 H -0.05 0.68 0.30 -0.55 8.34 8.72 3fomB1 PHE 62 HA -0.09 0.20 0.85 -0.75 4.62 4.83 3fomB1 PHE 62 HB2 -1.11 0.06 0.05 -0.04 3.15 2.11 3fomB1 PHE 62 HB3 -0.48 -0.00 0.13 -0.04 3.06 2.67 3fomB1 PHE 62 HD2 0.03 0.15 0.02 -0.04 7.28 7.43 3fomB1 PHE 62 HE2 0.21 -0.04 -0.02 -0.04 7.38 7.48 3fomB1 PHE 62 HZ -0.04 -0.04 0.00 -0.04 7.32 7.20 3fomB1 TYR 63 H -0.15 0.55 0.37 -0.55 8.29 8.52 3fomB1 TYR 63 HA 0.08 0.27 0.76 -0.75 4.56 4.91 3fomB1 TYR 63 HB2 -0.06 0.06 0.08 -0.04 3.06 3.09 3fomB1 TYR 63 HB3 -0.07 -0.05 -0.18 -0.04 2.98 2.63 3fomB1 TYR 63 HD2 0.08 0.01 -0.37 -0.04 7.15 6.83 3fomB1 TYR 63 HE2 0.02 0.03 -0.29 -0.04 6.85 6.57 3fomB1 ILE 64 H 0.33 0.64 0.37 -0.55 8.25 9.04 3fomB1 ILE 64 HA 0.23 0.10 0.66 -0.75 4.18 4.41 3fomB1 ILE 64 HB 0.22 0.05 -0.26 -0.04 1.89 1.85 3fomB1 ILE 64 HG12 0.10 -0.02 -0.15 -0.04 1.49 1.39 3fomB1 ILE 64 HG13 0.13 -0.10 0.02 -0.04 1.21 1.22 3fomB1 ILE 64 HG23 0.17 0.01 -0.11 -0.04 0.93 0.96 3fomB1 ILE 64 HD13 0.07 0.02 -0.03 -0.04 0.88 0.90 3fomB1 LEU 65 H 0.22 0.14 0.15 -0.55 8.37 8.34 3fomB1 LEU 65 HA 0.27 0.24 0.96 -0.75 4.35 5.07 3fomB1 LEU 65 HB2 0.23 -0.01 0.00 -0.04 1.64 1.82 3fomB1 LEU 65 HB3 0.16 -0.07 0.13 -0.04 1.64 1.82 3fomB1 LEU 65 HG 0.07 0.04 -0.32 -0.04 1.64 1.39 3fomB1 LEU 65 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 3fomB1 LEU 65 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 3fomB1 ALA 66 H 0.10 0.61 0.31 -0.55 8.40 8.87 3fomB1 ALA 66 HA 0.03 0.36 1.08 -0.75 4.34 5.05 3fomB1 ALA 66 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 3fomB1 HIS 67 H -0.17 0.67 0.35 -0.55 8.41 8.71 3fomB1 HIS 67 HA -0.14 0.35 0.82 -0.75 4.63 4.90 3fomB1 HIS 67 HB2 -0.12 -0.01 -0.00 -0.04 3.26 3.09 3fomB1 HIS 67 HB3 -0.10 0.01 -0.27 -0.04 3.20 2.79 3fomB1 HIS 67 HD2 -0.02 0.05 -0.28 -0.04 6.97 6.68 3fomB1 HIS 67 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 3fomB1 THR 68 H -0.07 0.52 0.36 -0.55 8.28 8.55 3fomB1 THR 68 HA -0.09 0.08 0.76 -0.75 4.39 4.38 3fomB1 THR 68 HB -0.10 -0.05 -0.27 -0.04 4.32 3.86 3fomB1 THR 68 HG23 -0.09 0.07 -0.20 -0.04 1.22 0.96 3fomB1 GLU 69 H 0.00 0.14 0.21 -0.55 8.60 8.40 3fomB1 GLU 69 HA 0.06 0.20 0.83 -0.75 4.29 4.63 3fomB1 GLU 69 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 3fomB1 GLU 69 HB3 0.03 0.04 0.13 -0.04 1.99 2.14 3fomB1 GLU 69 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 3fomB1 GLU 69 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 3fomB1 PHE 70 H 0.16 0.55 0.26 -0.55 8.34 8.77 3fomB1 PHE 70 HA -0.09 0.07 0.25 -0.75 4.62 4.10 3fomB1 PHE 70 HB2 -0.36 -0.01 0.02 -0.04 3.15 2.75 3fomB1 PHE 70 HB3 -0.30 0.10 -0.28 -0.04 3.06 2.54 3fomB1 PHE 70 HD2 -1.15 -0.02 -0.28 -0.04 7.28 5.79 3fomB1 PHE 70 HE2 -1.07 -0.01 -0.21 -0.04 7.38 6.04 3fomB1 PHE 70 HZ -1.07 0.02 -0.12 -0.04 7.32 6.11 3fomB1 THR 71 H -0.12 0.20 -0.00 -0.55 8.28 7.81 3fomB1 THR 71 HA -0.48 0.33 0.74 -0.75 4.39 4.22 3fomB1 THR 71 HB -0.07 -0.04 0.06 -0.04 4.32 4.23 3fomB1 THR 71 HG23 -0.10 0.03 -0.38 -0.04 1.22 0.73 3fomB1 PRO 72 HA 0.02 0.03 0.33 -0.51 4.44 4.30 3fomB1 PRO 72 HB2 0.14 0.02 -0.17 -0.04 2.28 2.23 3fomB1 PRO 72 HB3 0.09 0.05 -0.03 -0.04 2.02 2.09 3fomB1 PRO 72 HG2 -0.16 0.09 -0.15 -0.04 2.03 1.77 3fomB1 PRO 72 HG3 -0.27 0.03 -0.04 -0.04 2.03 1.70 3fomB1 PRO 72 HD2 -0.60 0.37 0.12 -0.04 3.68 3.52 3fomB1 PRO 72 HD3 -2.15 0.10 -0.19 -0.04 3.65 1.37 3fomB1 THR 73 H 0.26 0.21 0.17 -0.55 8.28 8.37 3fomB1 THR 73 HA 0.07 0.18 0.84 -0.75 4.39 4.73 3fomB1 THR 73 HB 0.07 -0.13 0.23 -0.04 4.32 4.45 3fomB1 THR 73 HG23 0.05 0.07 -0.06 -0.04 1.22 1.24 3fomB1 GLU 74 H 0.06 0.15 0.17 -0.55 8.60 8.43 3fomB1 GLU 74 HA 0.07 0.13 0.45 -0.75 4.29 4.19 3fomB1 GLU 74 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 3fomB1 GLU 74 HB3 0.04 0.06 0.03 -0.04 1.99 2.07 3fomB1 GLU 74 HG2 0.04 -0.07 0.09 -0.04 2.34 2.36 3fomB1 GLU 74 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 3fomB1 THR 75 H 0.07 -0.13 -0.09 -0.55 8.28 7.59 3fomB1 THR 75 HA 0.05 0.30 0.87 -0.75 4.39 4.86 3fomB1 THR 75 HB 0.03 0.03 -0.00 -0.04 4.32 4.34 3fomB1 THR 75 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.10 3fomB1 ASP 76 H 0.09 -0.14 -0.02 -0.55 8.40 7.79 3fomB1 ASP 76 HA -0.01 0.03 0.46 -0.75 4.63 4.35 3fomB1 ASP 76 HB2 0.23 -0.12 0.08 -0.04 2.71 2.85 3fomB1 ASP 76 HB3 -0.14 0.08 -0.00 -0.04 2.70 2.59 3fomB1 THR 77 H -0.10 0.06 0.28 -0.55 8.28 7.97 3fomB1 THR 77 HA 0.26 0.27 0.93 -0.75 4.39 5.09 3fomB1 THR 77 HB 0.18 0.05 0.10 -0.04 4.32 4.61 3fomB1 THR 77 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 3fomB1 TYR 78 H 0.48 0.30 0.23 -0.55 8.29 8.75 3fomB1 TYR 78 HA 0.12 0.31 1.04 -0.75 4.56 5.27 3fomB1 TYR 78 HB2 0.34 -0.03 0.01 -0.04 3.06 3.34 3fomB1 TYR 78 HB3 -0.05 0.04 0.01 -0.04 2.98 2.95 3fomB1 TYR 78 HD2 0.25 0.08 -0.16 -0.04 7.15 7.27 3fomB1 TYR 78 HE2 0.18 -0.02 -0.13 -0.04 6.85 6.83 3fomB1 ALA 79 H 0.10 0.50 0.34 -0.55 8.40 8.80 3fomB1 ALA 79 HA -0.00 0.21 0.92 -0.75 4.34 4.71 3fomB1 ALA 79 HB3 -0.35 0.01 -0.20 -0.04 1.41 0.83 3fomB1 CYS 80 H -0.07 0.65 0.35 -0.55 8.50 8.88 3fomB1 CYS 80 HA -0.05 0.21 1.01 -0.75 4.58 4.99 3fomB1 CYS 80 HB2 -0.02 -0.03 -0.02 -0.04 2.97 2.86 3fomB1 CYS 80 HB3 -0.02 -0.02 0.06 -0.04 2.97 2.96 3fomB1 ARG 81 H -0.05 0.85 0.32 -0.55 8.46 9.02 3fomB1 ARG 81 HA -0.06 0.23 0.94 -0.75 4.34 4.69 3fomB1 ARG 81 HB2 -0.06 -0.04 -0.16 -0.04 1.90 1.60 3fomB1 ARG 81 HB3 -0.05 -0.08 0.11 -0.04 1.80 1.74 3fomB1 ARG 81 HG2 -0.03 0.02 -0.29 -0.04 1.67 1.33 3fomB1 ARG 81 HG3 -0.04 -0.01 -0.20 -0.04 1.67 1.37 3fomB1 ARG 81 HD2 -0.03 -0.01 -0.15 -0.04 3.22 2.99 3fomB1 ARG 81 HD3 -0.03 -0.03 -0.14 -0.04 3.22 2.98 3fomB1 VAL 82 H -0.04 0.82 0.31 -0.55 8.24 8.79 3fomB1 VAL 82 HA -0.07 0.34 1.31 -0.75 4.13 4.96 3fomB1 VAL 82 HB -0.05 0.00 0.08 -0.04 2.12 2.11 3fomB1 VAL 82 HG13 -0.15 -0.00 -0.22 -0.04 0.97 0.56 3fomB1 VAL 82 HG23 -0.06 -0.00 -0.24 -0.04 0.95 0.61 3fomB1 LYS 83 H -0.06 0.81 0.36 -0.55 8.42 8.98 3fomB1 LYS 83 HA -0.01 0.17 0.96 -0.75 4.32 4.69 3fomB1 LYS 83 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 3fomB1 LYS 83 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 3fomB1 LYS 83 HG2 -0.00 -0.04 -0.25 -0.04 1.46 1.12 3fomB1 LYS 83 HG3 -0.00 0.10 -0.08 -0.04 1.46 1.44 3fomB1 LYS 83 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 3fomB1 LYS 83 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3fomB1 LYS 83 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 3fomB1 LYS 83 HE3 -0.00 0.09 -0.08 -0.04 2.99 2.95 3fomB1 HIS 84 H 0.04 0.39 0.11 -0.55 8.41 8.41 3fomB1 HIS 84 HA -0.06 0.18 0.83 -0.75 4.63 4.83 3fomB1 HIS 84 HB2 -0.17 0.01 -0.22 -0.04 3.26 2.84 3fomB1 HIS 84 HB3 -0.06 -0.02 -0.00 -0.04 3.20 3.08 3fomB1 HIS 84 HD2 -0.17 0.24 0.11 -0.04 6.97 7.11 3fomB1 HIS 84 HE1 0.14 0.32 -0.13 -0.04 7.75 8.02 3fomB1 ASP 85 H -0.54 0.25 0.12 -0.55 8.40 7.69 3fomB1 ASP 85 HA -0.11 0.11 0.39 -0.75 4.63 4.26 3fomB1 ASP 85 HB2 -0.37 0.03 0.10 -0.04 2.71 2.42 3fomB1 ASP 85 HB3 -0.14 0.03 -0.04 -0.04 2.70 2.52 3fomB1 SER 86 H -0.12 0.04 -0.47 -0.55 8.46 7.37 3fomB1 SER 86 HA 0.04 0.08 0.34 -0.75 4.49 4.20 3fomB1 SER 86 HB2 0.16 -0.04 -0.15 -0.04 3.95 3.88 3fomB1 SER 86 HB3 0.29 0.10 -0.10 -0.04 3.93 4.18 3fomB1 MET 87 H 0.04 0.47 -0.43 -0.55 8.47 8.00 3fomB1 MET 87 HA 0.04 0.11 0.95 -0.75 4.52 4.86 3fomB1 MET 87 HB2 0.04 0.05 -0.00 -0.04 2.15 2.19 3fomB1 MET 87 HB3 0.03 -0.01 0.02 -0.04 2.03 2.03 3fomB1 MET 87 HG2 0.06 0.04 -0.20 -0.04 2.63 2.49 3fomB1 MET 87 HG3 0.11 -0.13 -0.21 -0.04 2.56 2.28 3fomB1 MET 87 HE3 0.02 -0.03 -0.05 -0.04 2.10 2.00 3fomB1 ALA 88 H 0.02 0.11 0.12 -0.55 8.40 8.10 3fomB1 ALA 88 HA 0.00 0.08 0.44 -0.75 4.34 4.10 3fomB1 ALA 88 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3fomB1 GLU 89 H 0.01 0.07 -0.11 -0.55 8.60 8.03 3fomB1 GLU 89 HA 0.01 0.24 1.00 -0.75 4.29 4.78 3fomB1 GLU 89 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 3fomB1 GLU 89 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 3fomB1 GLU 89 HG2 0.01 -0.12 -0.31 -0.04 2.34 1.88 3fomB1 GLU 89 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 3fomB1 PRO 90 HA -0.00 0.22 0.53 -0.51 4.44 4.67 3fomB1 PRO 90 HB2 -0.01 -0.04 -0.15 -0.04 2.28 2.05 3fomB1 PRO 90 HB3 -0.01 -0.00 -0.11 -0.04 2.02 1.85 3fomB1 PRO 90 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 3fomB1 PRO 90 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3fomB1 PRO 90 HD2 0.00 0.06 0.16 -0.04 3.68 3.87 3fomB1 PRO 90 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 3fomB1 LYS 91 H -0.01 0.62 0.36 -0.55 8.42 8.84 3fomB1 LYS 91 HA 0.01 0.16 0.98 -0.75 4.32 4.71 3fomB1 LYS 91 HB2 0.01 0.07 0.02 -0.04 1.87 1.93 3fomB1 LYS 91 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.89 3fomB1 LYS 91 HG2 0.01 -0.06 -0.22 -0.04 1.46 1.14 3fomB1 LYS 91 HG3 0.01 0.06 -0.17 -0.04 1.46 1.32 3fomB1 LYS 91 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 3fomB1 LYS 91 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 3fomB1 LYS 91 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 3fomB1 LYS 91 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 3fomB1 THR 92 H 0.00 0.20 0.12 -0.55 8.28 8.06 3fomB1 THR 92 HA -0.09 0.33 1.05 -0.75 4.39 4.92 3fomB1 THR 92 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 3fomB1 THR 92 HG23 -0.49 -0.01 -0.25 -0.04 1.22 0.43 3fomB1 VAL 93 H -0.10 0.60 0.32 -0.55 8.24 8.52 3fomB1 VAL 93 HA 0.07 0.15 0.83 -0.75 4.13 4.44 3fomB1 VAL 93 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 3fomB1 VAL 93 HG13 0.10 0.03 -0.05 -0.04 0.97 1.01 3fomB1 VAL 93 HG23 0.04 0.02 -0.18 -0.04 0.95 0.78 3fomB1 TYR 94 H 0.31 0.16 0.12 -0.55 8.29 8.33 3fomB1 TYR 94 HA 0.13 0.16 0.98 -0.75 4.56 5.08 3fomB1 TYR 94 HB2 0.06 -0.03 0.06 -0.04 3.06 3.10 3fomB1 TYR 94 HB3 0.10 0.11 0.07 -0.04 2.98 3.22 3fomB1 TYR 94 HD2 0.06 0.01 -0.07 -0.04 7.15 7.11 3fomB1 TYR 94 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 3fomB1 TRP 95 H 0.44 0.75 0.28 -0.55 7.97 8.89 3fomB1 TRP 95 HA 0.09 0.13 0.53 -0.75 4.62 4.62 3fomB1 TRP 95 HB2 0.03 -0.03 -0.11 -0.04 3.23 3.08 3fomB1 TRP 95 HB3 0.19 -0.09 0.10 -0.04 3.23 3.39 3fomB1 TRP 95 HD1 0.04 0.16 -0.27 -0.04 7.22 7.12 3fomB1 TRP 95 HE1 0.09 -0.03 0.01 -0.04 10.20 10.22 3fomB1 TRP 95 HE3 0.36 -0.06 -0.09 -0.04 7.59 7.77 3fomB1 TRP 95 HZ2 0.19 0.07 0.00 -0.04 7.44 7.66 3fomB1 TRP 95 HZ3 0.29 0.04 -0.08 -0.04 7.13 7.34 3fomB1 TRP 95 HH2 0.15 -0.01 -0.07 -0.04 7.19 7.22 3fomB1 ASP 96 H -0.21 0.35 0.22 -0.55 8.40 8.21 3fomB1 ASP 96 HA -0.36 0.12 0.79 -0.75 4.63 4.43 3fomB1 ASP 96 HB2 -0.07 0.08 -0.03 -0.04 2.71 2.64 3fomB1 ASP 96 HB3 -0.09 0.03 0.13 -0.04 2.70 2.72 3fomB1 ARG 97 H -0.57 0.18 0.10 -0.55 8.46 7.62 3fomB1 ARG 97 HA -0.80 0.12 0.21 -0.75 4.34 3.12 3fomB1 ARG 97 HB2 -0.16 0.06 0.11 -0.04 1.90 1.87 3fomB1 ARG 97 HB3 -0.86 0.01 0.06 -0.04 1.80 0.96 3fomB1 ARG 97 HG2 -0.26 -0.05 0.08 -0.04 1.67 1.40 3fomB1 ARG 97 HG3 -0.14 0.03 -0.13 -0.04 1.67 1.40 3fomB1 ARG 97 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 3fomB1 ARG 97 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 3fomB1 ASP 98 H -0.17 0.04 -0.24 -0.55 8.40 7.47 3fomB1 ASP 98 HA -0.03 0.32 1.14 -0.75 4.63 5.30 3fomB1 ASP 98 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.66 3fomB1 ASP 98 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.71 3fomB1 MET 99 H -0.08 0.43 -0.46 -0.55 8.47 7.81 3fomB1 MET 99 HA 0.01 0.14 0.20 -0.75 4.52 4.11 3fomB1 MET 99 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 3fomB1 MET 99 HB3 0.02 0.01 0.12 -0.04 2.03 2.14 3fomB1 MET 99 HG2 -0.01 0.08 0.15 -0.04 2.63 2.80 3fomB1 MET 99 HG3 -0.04 -0.08 -0.49 -0.04 2.56 1.91 3fomB1 MET 99 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04