============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 21 0.900 -8.650 -31.501 6.333 -99.200 -91.000 TRP 28 1.040 -17.286 -23.119 -16.605 -99.200 -91.000 TRP6 28 1.020 -15.614 -23.800 -18.127 -99.200 -91.000 TRP 49 1.040 -26.266 -25.118 -14.593 -99.200 -91.000 TRP6 49 1.020 -25.107 -23.321 -15.596 -99.200 -91.000 TYR 67 0.840 -12.151 -21.010 4.403 -99.200 -91.000 TRP 80 1.040 -33.742 -29.090 -15.560 -99.200 -91.000 TRP6 80 1.020 -33.841 -28.102 -17.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rcfB1 MET 1 HA 0.02 -0.03 0.30 -0.75 4.52 4.05 2rcfB1 MET 1 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.02 2rcfB1 MET 1 HB3 0.02 0.01 -0.10 -0.04 2.03 1.92 2rcfB1 MET 1 HG2 0.01 -0.02 -0.16 -0.04 2.63 2.42 2rcfB1 MET 1 HG3 0.01 -0.06 -0.00 -0.04 2.56 2.46 2rcfB1 MET 1 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 2rcfB1 LYS 2 H 0.03 0.56 0.28 -0.55 8.42 8.73 2rcfB1 LYS 2 HA 0.03 0.18 0.91 -0.75 4.32 4.70 2rcfB1 LYS 2 HB2 0.05 -0.06 -0.01 -0.04 1.87 1.80 2rcfB1 LYS 2 HB3 0.06 0.05 -0.09 -0.04 1.79 1.78 2rcfB1 LYS 2 HG2 0.03 -0.03 -0.15 -0.04 1.46 1.27 2rcfB1 LYS 2 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.34 2rcfB1 LYS 2 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2rcfB1 LYS 2 HD3 0.02 0.12 -0.20 -0.04 1.68 1.58 2rcfB1 LYS 2 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 2rcfB1 LYS 2 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2rcfB1 ILE 3 H 0.06 0.18 0.17 -0.55 8.25 8.10 2rcfB1 ILE 3 HA 0.12 0.22 0.90 -0.75 4.18 4.67 2rcfB1 ILE 3 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2rcfB1 ILE 3 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.38 2rcfB1 ILE 3 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.01 2rcfB1 ILE 3 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2rcfB1 ILE 3 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.78 2rcfB1 MET 4 H 0.22 0.61 0.30 -0.55 8.47 9.05 2rcfB1 MET 4 HA 0.28 0.24 0.82 -0.75 4.52 5.12 2rcfB1 MET 4 HB2 0.08 -0.05 -0.22 -0.04 2.15 1.92 2rcfB1 MET 4 HB3 0.12 -0.02 -0.22 -0.04 2.03 1.87 2rcfB1 MET 4 HG2 0.13 0.14 -0.63 -0.04 2.63 2.23 2rcfB1 MET 4 HG3 0.09 0.02 -0.55 -0.04 2.56 2.08 2rcfB1 MET 4 HE3 0.12 0.03 -0.31 -0.04 2.10 1.90 2rcfB1 GLN 5 H 0.05 0.77 0.28 -0.55 8.47 9.03 2rcfB1 GLN 5 HA -0.50 0.30 1.09 -0.75 4.36 4.49 2rcfB1 GLN 5 HB2 -2.06 0.00 -0.06 -0.04 2.15 -0.01 2rcfB1 GLN 5 HB3 -0.26 -0.08 -0.06 -0.04 2.02 1.58 2rcfB1 GLN 5 HG2 -0.44 0.04 -0.17 -0.04 2.40 1.79 2rcfB1 GLN 5 HG3 -1.39 0.09 -0.29 -0.04 2.39 0.76 2rcfB1 GLN 5 HE21 -0.06 -0.07 0.02 -0.04 6.97 6.82 2rcfB1 GLN 5 HE22 -0.53 0.35 0.04 -0.04 7.69 7.51 2rcfB1 VAL 6 H -0.22 0.66 0.18 -0.55 8.24 8.31 2rcfB1 VAL 6 HA -0.17 0.14 0.65 -0.75 4.13 3.99 2rcfB1 VAL 6 HB -0.11 0.01 0.11 -0.04 2.12 2.09 2rcfB1 VAL 6 HG13 -0.10 -0.01 -0.42 -0.04 0.97 0.39 2rcfB1 VAL 6 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.69 2rcfB1 GLU 7 H -0.36 0.71 0.37 -0.55 8.60 8.78 2rcfB1 GLU 7 HA -0.13 0.10 0.79 -0.75 4.29 4.30 2rcfB1 GLU 7 HB2 -1.28 -0.01 -0.02 -0.04 2.09 0.74 2rcfB1 GLU 7 HB3 -0.66 0.00 0.10 -0.04 1.99 1.39 2rcfB1 GLU 7 HG2 -0.24 0.00 -0.20 -0.04 2.34 1.86 2rcfB1 GLU 7 HG3 -0.19 -0.02 -0.00 -0.04 2.34 2.09 2rcfB1 LYS 8 H -0.24 0.33 0.29 -0.55 8.42 8.25 2rcfB1 LYS 8 HA -0.10 0.11 0.60 -0.75 4.32 4.18 2rcfB1 LYS 8 HB2 -0.09 0.00 0.15 -0.04 1.87 1.90 2rcfB1 LYS 8 HB3 -0.12 0.13 -0.19 -0.04 1.79 1.58 2rcfB1 LYS 8 HG2 -0.24 -0.12 -0.09 -0.04 1.46 0.96 2rcfB1 LYS 8 HG3 -0.14 0.11 -0.26 -0.04 1.46 1.13 2rcfB1 LYS 8 HD2 -0.09 0.04 -0.02 -0.04 1.69 1.58 2rcfB1 LYS 8 HD3 -0.13 0.00 -0.08 -0.04 1.68 1.43 2rcfB1 LYS 8 HE2 -0.22 -0.04 -0.06 -0.04 2.99 2.63 2rcfB1 LYS 8 HE3 -0.12 0.02 -0.05 -0.04 2.99 2.80 2rcfB1 THR 9 H -0.07 0.15 0.18 -0.55 8.28 7.99 2rcfB1 THR 9 HA -0.06 0.16 0.84 -0.75 4.39 4.57 2rcfB1 THR 9 HB -0.04 -0.05 0.10 -0.04 4.32 4.30 2rcfB1 THR 9 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2rcfB1 LEU 10 H -0.05 0.64 0.21 -0.55 8.37 8.63 2rcfB1 LEU 10 HA -0.05 0.10 0.76 -0.75 4.35 4.39 2rcfB1 LEU 10 HB2 -0.06 -0.05 -0.20 -0.04 1.64 1.29 2rcfB1 LEU 10 HB3 -0.04 -0.01 -0.11 -0.04 1.64 1.45 2rcfB1 LEU 10 HG -0.04 -0.02 -0.16 -0.04 1.64 1.38 2rcfB1 LEU 10 HD13 -0.02 0.00 -0.46 -0.04 0.93 0.41 2rcfB1 LEU 10 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2rcfB1 VAL 11 H -0.03 0.19 0.07 -0.55 8.24 7.91 2rcfB1 VAL 11 HA -0.01 0.17 0.81 -0.75 4.13 4.34 2rcfB1 VAL 11 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 2rcfB1 VAL 11 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2rcfB1 VAL 11 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.82 2rcfB1 SER 12 H -0.00 0.30 -0.04 -0.55 8.46 8.17 2rcfB1 SER 12 HA -0.01 0.10 0.58 -0.75 4.49 4.40 2rcfB1 SER 12 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.76 2rcfB1 SER 12 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 2rcfB1 THR 13 H -0.01 0.13 -0.05 -0.55 8.28 7.81 2rcfB1 THR 13 HA 0.00 0.13 0.41 -0.75 4.39 4.17 2rcfB1 THR 13 HB 0.00 0.04 0.02 -0.04 4.32 4.34 2rcfB1 THR 13 HG23 0.00 0.00 0.00 -0.04 1.22 1.18 2rcfB1 ASN 14 H -0.01 0.04 -0.13 -0.55 8.53 7.88 2rcfB1 ASN 14 HA -0.01 0.18 0.75 -0.75 4.76 4.92 2rcfB1 ASN 14 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 2rcfB1 ASN 14 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 2rcfB1 ASN 14 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 2rcfB1 ASN 14 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2rcfB1 ARG 15 H -0.02 0.44 0.03 -0.55 8.46 8.35 2rcfB1 ARG 15 HA -0.03 0.08 0.67 -0.75 4.34 4.32 2rcfB1 ARG 15 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.83 2rcfB1 ARG 15 HB3 -0.02 0.01 -0.15 -0.04 1.80 1.60 2rcfB1 ARG 15 HG2 -0.02 0.06 -0.05 -0.04 1.67 1.63 2rcfB1 ARG 15 HG3 -0.04 0.10 -0.20 -0.04 1.67 1.49 2rcfB1 ARG 15 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 2rcfB1 ARG 15 HD3 -0.00 0.09 -0.00 -0.04 3.22 3.26 2rcfB1 ILE 16 H -0.05 0.10 0.11 -0.55 8.25 7.87 2rcfB1 ILE 16 HA -0.05 0.07 0.39 -0.75 4.18 3.84 2rcfB1 ILE 16 HB -0.06 -0.07 0.13 -0.04 1.89 1.84 2rcfB1 ILE 16 HG12 -0.08 0.04 0.10 -0.04 1.49 1.51 2rcfB1 ILE 16 HG13 -0.12 -0.13 -0.11 -0.04 1.21 0.81 2rcfB1 ILE 16 HG23 -0.04 0.02 0.06 -0.04 0.93 0.92 2rcfB1 ILE 16 HD13 -0.09 0.03 0.01 -0.04 0.88 0.79 2rcfB1 ALA 17 H -0.06 0.11 0.20 -0.55 8.40 8.12 2rcfB1 ALA 17 HA -0.07 0.19 0.36 -0.75 4.34 4.07 2rcfB1 ALA 17 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 2rcfB1 ASP 18 H -0.10 0.02 -0.22 -0.55 8.40 7.55 2rcfB1 ASP 18 HA -0.11 0.08 0.36 -0.75 4.63 4.21 2rcfB1 ASP 18 HB2 -0.17 -0.02 0.01 -0.04 2.71 2.48 2rcfB1 ASP 18 HB3 -0.20 0.09 0.06 -0.04 2.70 2.62 2rcfB1 MET 19 H -0.16 0.32 -0.48 -0.55 8.47 7.59 2rcfB1 MET 19 HA -0.58 0.07 0.46 -0.75 4.52 3.71 2rcfB1 MET 19 HB2 -0.06 0.15 -0.03 -0.04 2.15 2.17 2rcfB1 MET 19 HB3 0.02 -0.00 0.02 -0.04 2.03 2.02 2rcfB1 MET 19 HG2 -0.26 -0.04 -0.04 -0.04 2.63 2.26 2rcfB1 MET 19 HG3 -0.12 0.04 0.01 -0.04 2.56 2.45 2rcfB1 MET 19 HE3 0.06 0.04 -0.01 -0.04 2.10 2.14 2rcfB1 GLY 20 H -0.09 0.35 -0.26 -0.55 8.43 7.89 2rcfB1 GLY 20 HA2 -0.16 0.02 0.30 -0.51 4.01 3.67 2rcfB1 GLY 20 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2rcfB1 HIS 21 H 0.07 0.10 0.18 -0.55 8.41 8.22 2rcfB1 HIS 21 HA 0.03 0.20 0.78 -0.75 4.63 4.88 2rcfB1 HIS 21 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 2rcfB1 HIS 21 HB3 0.01 -0.01 0.15 -0.04 3.20 3.32 2rcfB1 HIS 21 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 2rcfB1 HIS 21 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2rcfB1 LYS 22 H 0.12 0.29 -0.03 -0.55 8.42 8.25 2rcfB1 LYS 22 HA 0.04 0.06 0.41 -0.75 4.32 4.08 2rcfB1 LYS 22 HB2 0.16 0.13 0.14 -0.04 1.87 2.27 2rcfB1 LYS 22 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2rcfB1 LYS 22 HG2 -0.27 0.03 0.06 -0.04 1.46 1.24 2rcfB1 LYS 22 HG3 -0.06 0.03 0.09 -0.04 1.46 1.47 2rcfB1 LYS 22 HD2 0.07 -0.24 0.08 -0.04 1.69 1.56 2rcfB1 LYS 22 HD3 0.14 0.09 0.07 -0.04 1.68 1.94 2rcfB1 LYS 22 HE2 -0.14 0.26 0.11 -0.04 2.99 3.18 2rcfB1 LYS 22 HE3 -0.01 -0.11 0.04 -0.04 2.99 2.87 2rcfB1 PRO 23 HA 0.02 0.10 0.72 -0.51 4.44 4.77 2rcfB1 PRO 23 HB2 -0.01 -0.09 0.03 -0.04 2.28 2.17 2rcfB1 PRO 23 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 2rcfB1 PRO 23 HG2 -0.01 -0.04 0.14 -0.04 2.03 2.08 2rcfB1 PRO 23 HG3 0.01 0.07 0.14 -0.04 2.03 2.20 2rcfB1 PRO 23 HD2 -0.01 0.24 0.35 -0.04 3.68 4.22 2rcfB1 PRO 23 HD3 0.02 0.14 0.29 -0.04 3.65 4.06 2rcfB1 LEU 24 H 0.00 0.22 0.27 -0.55 8.37 8.31 2rcfB1 LEU 24 HA -0.00 0.26 1.02 -0.75 4.35 4.87 2rcfB1 LEU 24 HB2 -0.01 0.09 0.14 -0.04 1.64 1.83 2rcfB1 LEU 24 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2rcfB1 LEU 24 HG 0.03 0.11 -0.14 -0.04 1.64 1.60 2rcfB1 LEU 24 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2rcfB1 LEU 24 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 2rcfB1 LEU 25 H -0.03 0.70 0.34 -0.55 8.37 8.82 2rcfB1 LEU 25 HA -0.07 0.12 1.11 -0.75 4.35 4.76 2rcfB1 LEU 25 HB2 -0.05 -0.02 -0.04 -0.04 1.64 1.49 2rcfB1 LEU 25 HB3 -0.09 0.05 -0.11 -0.04 1.64 1.45 2rcfB1 LEU 25 HG -0.04 -0.03 -0.38 -0.04 1.64 1.16 2rcfB1 LEU 25 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2rcfB1 LEU 25 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.69 2rcfB1 VAL 26 H -0.14 0.73 0.31 -0.55 8.24 8.59 2rcfB1 VAL 26 HA -0.15 0.27 0.92 -0.75 4.13 4.42 2rcfB1 VAL 26 HB -0.28 -0.15 0.17 -0.04 2.12 1.82 2rcfB1 VAL 26 HG13 -0.38 0.01 -0.07 -0.04 0.97 0.48 2rcfB1 VAL 26 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.64 2rcfB1 VAL 27 H -0.15 0.71 0.35 -0.55 8.24 8.60 2rcfB1 VAL 27 HA -0.26 0.26 0.98 -0.75 4.13 4.35 2rcfB1 VAL 27 HB -0.01 0.01 -0.19 -0.04 2.12 1.89 2rcfB1 VAL 27 HG13 -0.07 -0.01 -0.45 -0.04 0.97 0.40 2rcfB1 VAL 27 HG23 -0.02 -0.00 -0.28 -0.04 0.95 0.61 2rcfB1 TRP 28 H 0.20 0.55 0.26 -0.55 7.97 8.44 2rcfB1 TRP 28 HA -0.01 0.19 0.54 -0.75 4.62 4.60 2rcfB1 TRP 28 HB2 -0.00 -0.03 -0.01 -0.04 3.23 3.15 2rcfB1 TRP 28 HB3 -0.02 0.15 -0.12 -0.04 3.23 3.20 2rcfB1 TRP 28 HD1 -0.15 -0.04 -0.00 -0.04 7.22 6.99 2rcfB1 TRP 28 HE1 -0.16 0.03 -0.23 -0.04 10.20 9.80 2rcfB1 TRP 28 HE3 -0.01 0.35 -0.08 -0.04 7.59 7.81 2rcfB1 TRP 28 HZ2 -0.05 0.05 -0.03 -0.04 7.44 7.37 2rcfB1 TRP 28 HZ3 -0.01 0.06 -0.00 -0.04 7.13 7.13 2rcfB1 TRP 28 HH2 -0.02 0.04 0.00 -0.04 7.19 7.17 2rcfB1 GLU 29 H 0.20 0.21 0.13 -0.55 8.60 8.58 2rcfB1 GLU 29 HA 0.22 0.20 0.60 -0.75 4.29 4.56 2rcfB1 GLU 29 HB2 0.08 -0.04 0.13 -0.04 2.09 2.22 2rcfB1 GLU 29 HB3 0.10 0.03 0.10 -0.04 1.99 2.19 2rcfB1 GLU 29 HG2 0.11 0.12 0.03 -0.04 2.34 2.56 2rcfB1 GLU 29 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 2rcfB1 LYS 30 H -0.06 0.18 -0.05 -0.55 8.42 7.94 2rcfB1 LYS 30 HA -0.06 0.12 0.13 -0.75 4.32 3.75 2rcfB1 LYS 30 HB2 -0.05 0.05 0.13 -0.04 1.87 1.96 2rcfB1 LYS 30 HB3 0.13 0.16 0.20 -0.04 1.79 2.23 2rcfB1 LYS 30 HG2 -0.03 -0.09 -0.23 -0.04 1.46 1.07 2rcfB1 LYS 30 HG3 -0.16 -0.00 -0.24 -0.04 1.46 1.02 2rcfB1 LYS 30 HD2 -0.06 0.05 -0.03 -0.04 1.69 1.60 2rcfB1 LYS 30 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2rcfB1 LYS 30 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2rcfB1 LYS 30 HE3 -0.06 0.00 -0.09 -0.04 2.99 2.80 2rcfB1 PRO 31 HA -2.98 0.02 0.50 -0.51 4.44 1.48 2rcfB1 PRO 31 HB2 -0.36 0.03 0.05 -0.04 2.28 1.97 2rcfB1 PRO 31 HB3 -0.47 0.03 0.08 -0.04 2.02 1.62 2rcfB1 PRO 31 HG2 -0.13 0.05 0.07 -0.04 2.03 1.98 2rcfB1 PRO 31 HG3 -0.21 0.06 0.04 -0.04 2.03 1.88 2rcfB1 PRO 31 HD2 -0.17 0.12 0.17 -0.04 3.68 3.76 2rcfB1 PRO 31 HD3 -0.20 0.14 0.13 -0.04 3.65 3.68 2rcfB1 GLY 32 H -1.44 0.15 0.15 -0.55 8.43 6.75 2rcfB1 GLY 32 HA2 -0.14 -0.02 0.35 -0.51 4.01 3.68 2rcfB1 GLY 32 HA3 -0.22 0.14 0.67 -0.51 4.01 4.09 2rcfB1 ALA 33 H -0.35 0.38 -0.30 -0.55 8.40 7.58 2rcfB1 ALA 33 HA 0.00 0.10 0.53 -0.75 4.34 4.22 2rcfB1 ALA 33 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2rcfB1 PRO 34 HA 0.12 -0.00 0.45 -0.51 4.44 4.50 2rcfB1 PRO 34 HB2 0.08 -0.01 0.05 -0.04 2.28 2.36 2rcfB1 PRO 34 HB3 0.06 0.05 0.09 -0.04 2.02 2.19 2rcfB1 PRO 34 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2rcfB1 PRO 34 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 2rcfB1 PRO 34 HD2 0.06 0.04 0.20 -0.04 3.68 3.95 2rcfB1 PRO 34 HD3 0.04 0.14 0.23 -0.04 3.65 4.02 2rcfB1 ARG 35 H 0.12 0.05 0.20 -0.55 8.46 8.28 2rcfB1 ARG 35 HA 0.08 0.17 0.66 -0.75 4.34 4.50 2rcfB1 ARG 35 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 2rcfB1 ARG 35 HB3 -0.11 0.03 0.02 -0.04 1.80 1.71 2rcfB1 ARG 35 HG2 -0.35 0.01 -0.03 -0.04 1.67 1.25 2rcfB1 ARG 35 HG3 0.15 0.03 0.04 -0.04 1.67 1.85 2rcfB1 ARG 35 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.12 2rcfB1 ARG 35 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.94 2rcfB1 GLN 36 H -0.01 0.81 0.43 -0.55 8.47 9.15 2rcfB1 GLN 36 HA -0.00 0.13 0.59 -0.75 4.36 4.32 2rcfB1 GLN 36 HB2 0.02 -0.00 -0.05 -0.04 2.15 2.08 2rcfB1 GLN 36 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2rcfB1 GLN 36 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 2rcfB1 GLN 36 HG3 0.05 0.07 -0.41 -0.04 2.39 2.06 2rcfB1 GLN 36 HE21 0.05 -0.03 -0.08 -0.04 6.97 6.86 2rcfB1 GLN 36 HE22 0.07 0.04 -0.11 -0.04 7.69 7.66 2rcfB1 VAL 37 H -0.01 0.21 0.14 -0.55 8.24 8.03 2rcfB1 VAL 37 HA -0.05 0.33 1.06 -0.75 4.13 4.72 2rcfB1 VAL 37 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 2rcfB1 VAL 37 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 2rcfB1 VAL 37 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 2rcfB1 ALA 38 H -0.03 0.57 0.29 -0.55 8.40 8.69 2rcfB1 ALA 38 HA 0.00 0.32 0.94 -0.75 4.34 4.86 2rcfB1 ALA 38 HB3 -0.01 -0.03 -0.22 -0.04 1.41 1.11 2rcfB1 VAL 39 H 0.00 0.41 0.35 -0.55 8.24 8.46 2rcfB1 VAL 39 HA -0.00 0.23 0.92 -0.75 4.13 4.53 2rcfB1 VAL 39 HB 0.01 0.09 0.06 -0.04 2.12 2.23 2rcfB1 VAL 39 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 2rcfB1 VAL 39 HG23 -0.17 0.01 -0.21 -0.04 0.95 0.54 2rcfB1 ASP 40 H -0.02 0.81 0.29 -0.55 8.40 8.93 2rcfB1 ASP 40 HA -0.03 -0.03 0.73 -0.75 4.63 4.55 2rcfB1 ASP 40 HB2 -0.02 0.01 -0.01 -0.04 2.71 2.65 2rcfB1 ASP 40 HB3 -0.02 0.13 0.21 -0.04 2.70 2.98 2rcfB1 ALA 41 H -0.03 0.35 0.20 -0.55 8.40 8.37 2rcfB1 ALA 41 HA -0.05 0.20 0.80 -0.75 4.34 4.54 2rcfB1 ALA 41 HB3 -0.06 0.07 0.10 -0.04 1.41 1.48 2rcfB1 ILE 42 H -0.02 -0.18 -0.20 -0.55 8.25 7.30 2rcfB1 ILE 42 HA -0.01 0.28 0.88 -0.75 4.18 4.57 2rcfB1 ILE 42 HB -0.00 -0.14 -0.15 -0.04 1.89 1.55 2rcfB1 ILE 42 HG12 -0.01 0.06 -0.56 -0.04 1.49 0.94 2rcfB1 ILE 42 HG13 0.00 -0.18 -0.46 -0.04 1.21 0.53 2rcfB1 ILE 42 HG23 0.01 0.02 -0.28 -0.04 0.93 0.64 2rcfB1 ILE 42 HD13 -0.00 0.09 -0.14 -0.04 0.88 0.78 2rcfB1 GLY 43 H -0.01 -0.12 -0.06 -0.55 8.43 7.69 2rcfB1 GLY 43 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2rcfB1 GLY 43 HA3 -0.00 0.23 0.79 -0.51 4.01 4.51 2rcfB1 CYS 44 H -0.01 0.13 0.12 -0.55 8.50 8.19 2rcfB1 CYS 44 HA -0.00 0.22 0.76 -0.75 4.58 4.80 2rcfB1 CYS 44 HB2 -0.02 -0.01 -0.09 -0.04 2.97 2.81 2rcfB1 CYS 44 HB3 -0.02 0.07 -0.02 -0.04 2.97 2.96 2rcfB1 ILE 45 H -0.01 0.18 0.15 -0.55 8.25 8.01 2rcfB1 ILE 45 HA -0.02 0.20 0.80 -0.75 4.18 4.40 2rcfB1 ILE 45 HB -0.01 0.07 0.09 -0.04 1.89 2.00 2rcfB1 ILE 45 HG12 0.01 -0.08 0.01 -0.04 1.49 1.39 2rcfB1 ILE 45 HG13 -0.00 0.07 -0.23 -0.04 1.21 1.01 2rcfB1 ILE 45 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2rcfB1 ILE 45 HD13 0.01 0.00 -0.04 -0.04 0.88 0.82 2rcfB1 PRO 46 HA -0.08 0.06 0.30 -0.51 4.44 4.21 2rcfB1 PRO 46 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.26 2rcfB1 PRO 46 HB3 -0.05 0.31 0.04 -0.04 2.02 2.28 2rcfB1 PRO 46 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2rcfB1 PRO 46 HG3 -0.06 -0.04 -0.04 -0.04 2.03 1.85 2rcfB1 PRO 46 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2rcfB1 PRO 46 HD3 -0.04 0.12 0.12 -0.04 3.65 3.82 2rcfB1 GLY 47 H -0.10 0.71 0.30 -0.55 8.43 8.79 2rcfB1 GLY 47 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.76 2rcfB1 GLY 47 HA3 -0.03 0.12 0.75 -0.51 4.01 4.34 2rcfB1 ASP 48 H -0.07 0.45 -0.16 -0.55 8.40 8.07 2rcfB1 ASP 48 HA 0.02 0.04 0.52 -0.75 4.63 4.45 2rcfB1 ASP 48 HB2 -0.04 0.06 0.16 -0.04 2.71 2.85 2rcfB1 ASP 48 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 2rcfB1 TRP 49 H 0.22 0.16 0.29 -0.55 7.97 8.09 2rcfB1 TRP 49 HA 0.02 0.27 0.98 -0.75 4.62 5.14 2rcfB1 TRP 49 HB2 -0.05 0.01 0.23 -0.04 3.23 3.38 2rcfB1 TRP 49 HB3 -0.04 -0.00 0.03 -0.04 3.23 3.18 2rcfB1 TRP 49 HD1 -0.03 -0.03 0.10 -0.04 7.22 7.22 2rcfB1 TRP 49 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.15 2rcfB1 TRP 49 HE3 0.00 0.03 -0.29 -0.04 7.59 7.30 2rcfB1 TRP 49 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 2rcfB1 TRP 49 HZ3 0.01 0.24 -0.12 -0.04 7.13 7.22 2rcfB1 TRP 49 HH2 -0.04 0.01 0.05 -0.04 7.19 7.16 2rcfB1 VAL 50 H 0.20 0.86 0.40 -0.55 8.24 9.15 2rcfB1 VAL 50 HA 0.09 0.12 1.09 -0.75 4.13 4.67 2rcfB1 VAL 50 HB 0.03 0.02 -0.04 -0.04 2.12 2.09 2rcfB1 VAL 50 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.63 2rcfB1 VAL 50 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 2rcfB1 LEU 51 H 0.05 0.63 0.25 -0.55 8.37 8.75 2rcfB1 LEU 51 HA 0.05 0.27 0.82 -0.75 4.35 4.75 2rcfB1 LEU 51 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 2rcfB1 LEU 51 HB3 0.02 -0.11 0.07 -0.04 1.64 1.58 2rcfB1 LEU 51 HG 0.02 0.00 -0.28 -0.04 1.64 1.34 2rcfB1 LEU 51 HD13 0.02 0.04 -0.16 -0.04 0.93 0.79 2rcfB1 LEU 51 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2rcfB1 CYS 52 H 0.04 0.72 0.30 -0.55 8.50 9.01 2rcfB1 CYS 52 HA 0.02 0.25 0.94 -0.75 4.58 5.03 2rcfB1 CYS 52 HB2 0.04 -0.02 -0.01 -0.04 2.97 2.95 2rcfB1 CYS 52 HB3 0.02 -0.00 -0.21 -0.04 2.97 2.74 2rcfB1 VAL 53 H 0.01 0.72 0.32 -0.55 8.24 8.73 2rcfB1 VAL 53 HA 0.01 0.14 0.91 -0.75 4.13 4.44 2rcfB1 VAL 53 HB 0.01 0.01 -0.05 -0.04 2.12 2.04 2rcfB1 VAL 53 HG13 -0.00 0.04 -0.20 -0.04 0.97 0.77 2rcfB1 VAL 53 HG23 0.01 0.04 -0.02 -0.04 0.95 0.93 2rcfB1 GLY 54 H 0.01 0.13 0.08 -0.55 8.43 8.11 2rcfB1 GLY 54 HA2 0.02 0.33 0.68 -0.51 4.01 4.53 2rcfB1 GLY 54 HA3 0.02 0.02 0.40 -0.51 4.01 3.93 2rcfB1 SER 55 H 0.01 0.20 0.20 -0.55 8.46 8.32 2rcfB1 SER 55 HA 0.01 0.09 0.38 -0.75 4.49 4.21 2rcfB1 SER 55 HB2 0.01 0.05 -0.04 -0.04 3.95 3.93 2rcfB1 SER 55 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 2rcfB1 SER 56 H 0.01 0.14 0.22 -0.55 8.46 8.28 2rcfB1 SER 56 HA 0.02 0.17 0.47 -0.75 4.49 4.40 2rcfB1 SER 56 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 2rcfB1 SER 56 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2rcfB1 ALA 57 H 0.01 0.11 -0.09 -0.55 8.40 7.88 2rcfB1 ALA 57 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2rcfB1 ALA 57 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2rcfB1 ALA 58 H 0.01 0.41 -0.67 -0.55 8.40 7.61 2rcfB1 ALA 58 HA -0.00 0.02 0.20 -0.75 4.34 3.81 2rcfB1 ALA 58 HB3 0.02 0.05 -0.40 -0.04 1.41 1.05 2rcfB1 ARG 59 H 0.03 0.36 -0.37 -0.55 8.46 7.92 2rcfB1 ARG 59 HA 0.11 0.06 0.35 -0.75 4.34 4.10 2rcfB1 ARG 59 HB2 0.04 -0.07 0.25 -0.04 1.90 2.08 2rcfB1 ARG 59 HB3 0.08 0.04 0.06 -0.04 1.80 1.95 2rcfB1 ARG 59 HG2 0.08 0.08 0.16 -0.04 1.67 1.95 2rcfB1 ARG 59 HG3 0.04 -0.03 0.17 -0.04 1.67 1.80 2rcfB1 ARG 59 HD2 0.03 -0.13 0.06 -0.04 3.22 3.14 2rcfB1 ARG 59 HD3 0.03 -0.03 0.14 -0.04 3.22 3.32 2rcfB1 GLU 60 H 0.02 0.22 -0.04 -0.55 8.60 8.25 2rcfB1 GLU 60 HA 0.01 -0.14 0.05 -0.75 4.29 3.45 2rcfB1 GLU 60 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2rcfB1 GLU 60 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 2rcfB1 GLU 60 HG2 -0.00 0.07 -0.14 -0.04 2.34 2.23 2rcfB1 GLU 60 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.15 2rcfB1 ALA 61 H -0.01 0.42 -0.34 -0.55 8.40 7.92 2rcfB1 ALA 61 HA -0.03 0.03 0.43 -0.75 4.34 4.02 2rcfB1 ALA 61 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.32 2rcfB1 ALA 62 H -0.10 0.39 -0.41 -0.55 8.40 7.73 2rcfB1 ALA 62 HA -0.22 0.06 0.58 -0.75 4.34 4.01 2rcfB1 ALA 62 HB3 -0.54 -0.00 0.07 -0.04 1.41 0.90 2rcfB1 GLY 63 H -0.09 0.20 -0.42 -0.55 8.43 7.58 2rcfB1 GLY 63 HA2 -0.04 0.03 0.18 -0.51 4.01 3.67 2rcfB1 GLY 63 HA3 -0.07 0.14 0.73 -0.51 4.01 4.30 2rcfB1 SER 64 H 0.01 0.44 0.07 -0.55 8.46 8.44 2rcfB1 SER 64 HA 0.03 0.07 0.53 -0.75 4.49 4.36 2rcfB1 SER 64 HB2 0.08 0.27 -0.16 -0.04 3.95 4.10 2rcfB1 SER 64 HB3 0.16 0.01 -0.16 -0.04 3.93 3.90 2rcfB1 LYS 65 H 0.03 0.20 0.11 -0.55 8.42 8.21 2rcfB1 LYS 65 HA 0.03 0.05 0.50 -0.75 4.32 4.15 2rcfB1 LYS 65 HB2 0.02 -0.00 0.10 -0.04 1.87 1.94 2rcfB1 LYS 65 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 2rcfB1 LYS 65 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 2rcfB1 LYS 65 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2rcfB1 LYS 65 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2rcfB1 LYS 65 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2rcfB1 LYS 65 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2rcfB1 LYS 65 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2rcfB1 SER 66 H 0.05 0.01 -0.37 -0.55 8.46 7.60 2rcfB1 SER 66 HA 0.02 0.20 0.73 -0.75 4.49 4.68 2rcfB1 SER 66 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 2rcfB1 SER 66 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2rcfB1 TYR 67 H 0.15 0.38 -0.42 -0.55 8.29 7.85 2rcfB1 TYR 67 HA -0.01 0.14 0.32 -0.75 4.56 4.26 2rcfB1 TYR 67 HB2 -0.00 -0.08 -0.07 -0.04 3.06 2.87 2rcfB1 TYR 67 HB3 -0.00 0.04 0.04 -0.04 2.98 3.01 2rcfB1 TYR 67 HD2 -0.01 -0.12 -0.39 -0.04 7.15 6.59 2rcfB1 TYR 67 HE2 -0.01 0.00 -0.14 -0.04 6.85 6.66 2rcfB1 PRO 68 HA -0.03 0.10 0.48 -0.51 4.44 4.49 2rcfB1 PRO 68 HB2 -0.11 -0.02 0.12 -0.04 2.28 2.22 2rcfB1 PRO 68 HB3 -0.13 0.00 0.05 -0.04 2.02 1.90 2rcfB1 PRO 68 HG2 -0.49 0.05 -0.01 -0.04 2.03 1.53 2rcfB1 PRO 68 HG3 -0.31 -0.11 -0.09 -0.04 2.03 1.48 2rcfB1 PRO 68 HD2 -1.57 0.21 -0.04 -0.04 3.68 2.24 2rcfB1 PRO 68 HD3 -0.39 0.16 0.09 -0.04 3.65 3.47 2rcfB1 SER 69 H 0.14 0.56 0.07 -0.55 8.46 8.68 2rcfB1 SER 69 HA 0.11 0.09 0.66 -0.75 4.49 4.59 2rcfB1 SER 69 HB2 0.36 0.08 -0.26 -0.04 3.95 4.09 2rcfB1 SER 69 HB3 0.16 0.09 -0.27 -0.04 3.93 3.87 2rcfB1 ASP 70 H 0.04 0.19 0.08 -0.55 8.40 8.16 2rcfB1 ASP 70 HA 0.03 0.29 0.63 -0.75 4.63 4.82 2rcfB1 ASP 70 HB2 0.02 -0.11 0.22 -0.04 2.71 2.80 2rcfB1 ASP 70 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2rcfB1 LEU 71 H 0.03 0.12 -0.01 -0.55 8.37 7.96 2rcfB1 LEU 71 HA 0.02 0.29 0.62 -0.75 4.35 4.53 2rcfB1 LEU 71 HB2 0.02 0.02 -0.18 -0.04 1.64 1.46 2rcfB1 LEU 71 HB3 0.01 0.14 0.19 -0.04 1.64 1.95 2rcfB1 LEU 71 HG 0.01 -0.05 -0.30 -0.04 1.64 1.26 2rcfB1 LEU 71 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 2rcfB1 LEU 71 HD23 0.01 -0.00 -0.30 -0.04 0.89 0.56 2rcfB1 THR 72 H 0.00 0.71 0.27 -0.55 8.28 8.72 2rcfB1 THR 72 HA -0.02 0.18 1.08 -0.75 4.39 4.87 2rcfB1 THR 72 HB -0.02 -0.07 0.01 -0.04 4.32 4.19 2rcfB1 THR 72 HG23 -0.07 0.04 -0.31 -0.04 1.22 0.84 2rcfB1 ILE 73 H -0.02 0.63 0.23 -0.55 8.25 8.54 2rcfB1 ILE 73 HA 0.00 0.19 0.69 -0.75 4.18 4.31 2rcfB1 ILE 73 HB -0.02 -0.14 0.24 -0.04 1.89 1.93 2rcfB1 ILE 73 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 2rcfB1 ILE 73 HG13 -0.01 0.00 -0.15 -0.04 1.21 1.01 2rcfB1 ILE 73 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 2rcfB1 ILE 73 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2rcfB1 ILE 74 H 0.01 0.64 0.37 -0.55 8.25 8.72 2rcfB1 ILE 74 HA -0.01 0.23 0.82 -0.75 4.18 4.47 2rcfB1 ILE 74 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 2rcfB1 ILE 74 HG12 0.01 0.05 -0.07 -0.04 1.49 1.44 2rcfB1 ILE 74 HG13 0.01 -0.00 -0.23 -0.04 1.21 0.94 2rcfB1 ILE 74 HG23 -0.01 0.04 -0.23 -0.04 0.93 0.69 2rcfB1 ILE 74 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.70 2rcfB1 GLY 75 H 0.01 0.20 0.16 -0.55 8.43 8.25 2rcfB1 GLY 75 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2rcfB1 GLY 75 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 2rcfB1 ILE 76 H 0.02 0.23 0.11 -0.55 8.25 8.07 2rcfB1 ILE 76 HA 0.05 0.18 0.99 -0.75 4.18 4.65 2rcfB1 ILE 76 HB 0.04 -0.00 0.08 -0.04 1.89 1.96 2rcfB1 ILE 76 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 2rcfB1 ILE 76 HG13 0.02 -0.09 -0.20 -0.04 1.21 0.90 2rcfB1 ILE 76 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 2rcfB1 ILE 76 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 2rcfB1 ILE 77 H 0.10 0.74 0.22 -0.55 8.25 8.75 2rcfB1 ILE 77 HA 0.02 0.08 0.54 -0.75 4.18 4.06 2rcfB1 ILE 77 HB 0.12 0.00 -0.07 -0.04 1.89 1.90 2rcfB1 ILE 77 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 2rcfB1 ILE 77 HG13 0.06 -0.09 -0.34 -0.04 1.21 0.80 2rcfB1 ILE 77 HG23 -0.09 -0.01 -0.34 -0.04 0.93 0.44 2rcfB1 ILE 77 HD13 0.06 0.01 -0.23 -0.04 0.88 0.69 2rcfB1 ASP 78 H 0.01 0.21 0.10 -0.55 8.40 8.16 2rcfB1 ASP 78 HA 0.04 0.08 0.67 -0.75 4.63 4.66 2rcfB1 ASP 78 HB2 0.01 -0.01 0.13 -0.04 2.71 2.81 2rcfB1 ASP 78 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 2rcfB1 GLN 79 H -0.15 0.25 0.07 -0.55 8.47 8.10 2rcfB1 GLN 79 HA -0.34 0.08 0.21 -0.75 4.36 3.56 2rcfB1 GLN 79 HB2 -0.87 0.01 0.06 -0.04 2.15 1.30 2rcfB1 GLN 79 HB3 -0.49 0.04 0.04 -0.04 2.02 1.56 2rcfB1 GLN 79 HG2 -1.50 -0.06 -0.02 -0.04 2.40 0.78 2rcfB1 GLN 79 HG3 -1.31 0.01 -0.03 -0.04 2.39 1.02 2rcfB1 GLN 79 HE21 0.42 0.04 0.08 -0.04 6.97 7.46 2rcfB1 GLN 79 HE22 0.21 -0.01 0.03 -0.04 7.69 7.88 2rcfB1 TRP 80 H -0.09 0.08 -0.28 -0.55 7.97 7.14 2rcfB1 TRP 80 HA -0.02 0.16 0.78 -0.75 4.62 4.78 2rcfB1 TRP 80 HB2 0.01 0.02 0.18 -0.04 3.23 3.40 2rcfB1 TRP 80 HB3 -0.00 0.02 0.09 -0.04 3.23 3.29 2rcfB1 TRP 80 HD1 0.03 0.01 0.02 -0.04 7.22 7.24 2rcfB1 TRP 80 HE1 0.06 0.03 -0.00 -0.04 10.20 10.24 2rcfB1 TRP 80 HE3 -0.02 0.01 -0.01 -0.04 7.59 7.54 2rcfB1 TRP 80 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.43 2rcfB1 TRP 80 HZ3 -0.02 -0.00 -0.01 -0.04 7.13 7.05 2rcfB1 TRP 80 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 2rcfB1 ASN 81 H 0.03 0.25 -0.27 -0.55 8.53 7.99 2rcfB1 ASN 81 HA 0.03 0.10 -0.07 -0.75 4.76 4.07 2rcfB1 ASN 81 HB2 0.03 -0.01 0.03 -0.04 2.88 2.88 2rcfB1 ASN 81 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 2rcfB1 ASN 81 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 2rcfB1 ASN 81 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66