============================================================================= 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 8.968 -10.574 6.882 -99.200 -91.000 TRP 28 1.040 0.803 -12.970 -16.538 -99.200 -91.000 TRP6 28 1.020 2.084 -11.619 -17.993 -99.200 -91.000 TRP 49 1.040 -0.180 -21.921 -14.419 -99.200 -91.000 TRP6 49 1.020 -1.549 -20.281 -15.426 -99.200 -91.000 TYR 67 0.840 0.342 -7.327 4.315 -99.200 -91.000 TRP 80 1.040 0.929 -30.851 -15.329 -99.200 -91.000 TRP6 80 1.020 -0.246 -30.944 -17.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rcfA1 MET 1 HA 0.01 -0.04 0.32 -0.75 4.52 4.05 2rcfA1 MET 1 HB2 0.01 -0.04 -0.05 -0.04 2.15 2.02 2rcfA1 MET 1 HB3 0.02 0.01 -0.10 -0.04 2.03 1.92 2rcfA1 MET 1 HG2 0.01 -0.02 -0.17 -0.04 2.63 2.41 2rcfA1 MET 1 HG3 0.01 -0.07 -0.01 -0.04 2.56 2.45 2rcfA1 MET 1 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2rcfA1 LYS 2 H 0.03 0.53 0.28 -0.55 8.42 8.70 2rcfA1 LYS 2 HA 0.04 0.18 0.84 -0.75 4.32 4.62 2rcfA1 LYS 2 HB2 0.05 -0.08 -0.06 -0.04 1.87 1.74 2rcfA1 LYS 2 HB3 0.06 0.05 -0.04 -0.04 1.79 1.82 2rcfA1 LYS 2 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.32 2rcfA1 LYS 2 HG3 0.04 -0.03 -0.09 -0.04 1.46 1.33 2rcfA1 LYS 2 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 2rcfA1 LYS 2 HD3 0.03 0.11 -0.14 -0.04 1.68 1.64 2rcfA1 LYS 2 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 2rcfA1 LYS 2 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 2rcfA1 ILE 3 H 0.07 0.18 0.17 -0.55 8.25 8.12 2rcfA1 ILE 3 HA 0.12 0.22 0.91 -0.75 4.18 4.68 2rcfA1 ILE 3 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 2rcfA1 ILE 3 HG12 0.02 0.00 -0.06 -0.04 1.49 1.41 2rcfA1 ILE 3 HG13 0.03 -0.03 -0.13 -0.04 1.21 1.03 2rcfA1 ILE 3 HG23 0.16 0.00 -0.10 -0.04 0.93 0.95 2rcfA1 ILE 3 HD13 -0.05 0.00 -0.01 -0.04 0.88 0.79 2rcfA1 MET 4 H 0.21 0.60 0.31 -0.55 8.47 9.04 2rcfA1 MET 4 HA 0.25 0.24 0.81 -0.75 4.52 5.06 2rcfA1 MET 4 HB2 0.07 -0.04 -0.21 -0.04 2.15 1.93 2rcfA1 MET 4 HB3 0.08 -0.02 -0.17 -0.04 2.03 1.89 2rcfA1 MET 4 HG2 0.13 0.14 -0.40 -0.04 2.63 2.46 2rcfA1 MET 4 HG3 0.09 -0.07 -0.67 -0.04 2.56 1.87 2rcfA1 MET 4 HE3 0.03 -0.01 -0.29 -0.04 2.10 1.79 2rcfA1 GLN 5 H 0.01 0.76 0.31 -0.55 8.47 9.00 2rcfA1 GLN 5 HA -0.57 0.31 1.06 -0.75 4.36 4.41 2rcfA1 GLN 5 HB2 -2.28 0.02 -0.07 -0.04 2.15 -0.22 2rcfA1 GLN 5 HB3 -0.27 -0.07 -0.06 -0.04 2.02 1.58 2rcfA1 GLN 5 HG2 -0.37 0.03 -0.24 -0.04 2.40 1.78 2rcfA1 GLN 5 HG3 -1.03 0.13 -0.33 -0.04 2.39 1.11 2rcfA1 GLN 5 HE21 -0.00 -0.06 0.02 -0.04 6.97 6.89 2rcfA1 GLN 5 HE22 -0.39 0.44 0.05 -0.04 7.69 7.75 2rcfA1 VAL 6 H -0.26 0.66 0.17 -0.55 8.24 8.26 2rcfA1 VAL 6 HA -0.20 0.12 0.63 -0.75 4.13 3.93 2rcfA1 VAL 6 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 2rcfA1 VAL 6 HG13 -0.12 -0.01 -0.43 -0.04 0.97 0.37 2rcfA1 VAL 6 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.69 2rcfA1 GLU 7 H -0.41 0.67 0.38 -0.55 8.60 8.69 2rcfA1 GLU 7 HA -0.24 0.09 0.72 -0.75 4.29 4.10 2rcfA1 GLU 7 HB2 -1.41 -0.00 -0.01 -0.04 2.09 0.63 2rcfA1 GLU 7 HB3 -0.64 -0.00 0.08 -0.04 1.99 1.38 2rcfA1 GLU 7 HG2 -0.30 -0.00 -0.06 -0.04 2.34 1.94 2rcfA1 GLU 7 HG3 -0.61 -0.02 -0.01 -0.04 2.34 1.65 2rcfA1 LYS 8 H -0.25 0.38 0.27 -0.55 8.42 8.26 2rcfA1 LYS 8 HA -0.11 0.10 0.58 -0.75 4.32 4.14 2rcfA1 LYS 8 HB2 -0.10 0.04 0.12 -0.04 1.87 1.89 2rcfA1 LYS 8 HB3 -0.12 0.15 -0.10 -0.04 1.79 1.68 2rcfA1 LYS 8 HG2 -0.26 -0.09 -0.16 -0.04 1.46 0.91 2rcfA1 LYS 8 HG3 -0.16 -0.02 -0.21 -0.04 1.46 1.02 2rcfA1 LYS 8 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.57 2rcfA1 LYS 8 HD3 -0.12 0.02 -0.07 -0.04 1.68 1.47 2rcfA1 LYS 8 HE2 -0.20 -0.02 -0.06 -0.04 2.99 2.66 2rcfA1 LYS 8 HE3 -0.12 -0.01 -0.06 -0.04 2.99 2.76 2rcfA1 THR 9 H -0.07 0.16 0.17 -0.55 8.28 7.99 2rcfA1 THR 9 HA -0.07 0.13 0.82 -0.75 4.39 4.53 2rcfA1 THR 9 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 2rcfA1 THR 9 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2rcfA1 LEU 10 H -0.05 0.74 0.27 -0.55 8.37 8.77 2rcfA1 LEU 10 HA -0.05 0.05 0.73 -0.75 4.35 4.32 2rcfA1 LEU 10 HB2 -0.06 -0.06 -0.15 -0.04 1.64 1.33 2rcfA1 LEU 10 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 2rcfA1 LEU 10 HG -0.05 -0.01 -0.11 -0.04 1.64 1.43 2rcfA1 LEU 10 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 2rcfA1 LEU 10 HD23 -0.03 0.00 -0.24 -0.04 0.89 0.58 2rcfA1 VAL 11 H -0.03 0.13 0.09 -0.55 8.24 7.87 2rcfA1 VAL 11 HA -0.01 0.27 0.95 -0.75 4.13 4.58 2rcfA1 VAL 11 HB -0.02 -0.01 -0.07 -0.04 2.12 1.99 2rcfA1 VAL 11 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2rcfA1 VAL 11 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2rcfA1 SER 12 H -0.02 0.01 0.07 -0.55 8.46 7.97 2rcfA1 SER 12 HA -0.01 0.11 0.36 -0.75 4.49 4.20 2rcfA1 SER 12 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2rcfA1 SER 12 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.98 2rcfA1 THR 13 H -0.01 0.68 0.33 -0.55 8.28 8.73 2rcfA1 THR 13 HA -0.01 0.09 0.72 -0.75 4.39 4.43 2rcfA1 THR 13 HB -0.01 0.01 -0.40 -0.04 4.32 3.87 2rcfA1 THR 13 HG23 -0.01 0.00 -0.31 -0.04 1.22 0.86 2rcfA1 ASN 14 H -0.01 0.20 0.11 -0.55 8.53 8.29 2rcfA1 ASN 14 HA -0.01 0.16 0.53 -0.75 4.76 4.70 2rcfA1 ASN 14 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 2rcfA1 ASN 14 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2rcfA1 ASN 14 HD21 -0.00 -0.04 0.08 -0.04 7.03 7.02 2rcfA1 ASN 14 HD22 -0.01 0.20 -0.02 -0.04 7.74 7.87 2rcfA1 ARG 15 H -0.01 0.20 0.05 -0.55 8.46 8.15 2rcfA1 ARG 15 HA -0.02 0.18 0.70 -0.75 4.34 4.45 2rcfA1 ARG 15 HB2 -0.03 -0.11 0.11 -0.04 1.90 1.83 2rcfA1 ARG 15 HB3 -0.01 -0.03 -0.18 -0.04 1.80 1.54 2rcfA1 ARG 15 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2rcfA1 ARG 15 HG3 -0.03 0.14 -0.07 -0.04 1.67 1.68 2rcfA1 ARG 15 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.02 2rcfA1 ARG 15 HD3 -0.00 -0.00 -0.10 -0.04 3.22 3.07 2rcfA1 ILE 16 H -0.04 0.10 0.14 -0.55 8.25 7.91 2rcfA1 ILE 16 HA -0.03 0.13 0.45 -0.75 4.18 3.98 2rcfA1 ILE 16 HB -0.04 0.03 0.13 -0.04 1.89 1.97 2rcfA1 ILE 16 HG12 -0.04 -0.14 0.14 -0.04 1.49 1.41 2rcfA1 ILE 16 HG13 -0.03 0.06 0.07 -0.04 1.21 1.27 2rcfA1 ILE 16 HG23 -0.08 -0.07 -0.10 -0.04 0.93 0.65 2rcfA1 ILE 16 HD13 -0.03 0.02 0.03 -0.04 0.88 0.85 2rcfA1 ALA 17 H -0.03 0.11 0.20 -0.55 8.40 8.14 2rcfA1 ALA 17 HA -0.03 0.22 0.42 -0.75 4.34 4.20 2rcfA1 ALA 17 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 2rcfA1 ASP 18 H -0.06 -0.02 -0.17 -0.55 8.40 7.60 2rcfA1 ASP 18 HA -0.07 0.07 0.31 -0.75 4.63 4.18 2rcfA1 ASP 18 HB2 -0.13 0.09 0.06 -0.04 2.71 2.68 2rcfA1 ASP 18 HB3 -0.07 -0.00 0.09 -0.04 2.70 2.68 2rcfA1 MET 19 H -0.12 0.28 -0.69 -0.55 8.47 7.39 2rcfA1 MET 19 HA -0.48 0.11 0.94 -0.75 4.52 4.33 2rcfA1 MET 19 HB2 -0.10 0.04 -0.09 -0.04 2.15 1.96 2rcfA1 MET 19 HB3 -0.40 0.01 0.01 -0.04 2.03 1.60 2rcfA1 MET 19 HG2 -0.14 -0.18 -0.05 -0.04 2.63 2.23 2rcfA1 MET 19 HG3 -0.08 0.44 0.10 -0.04 2.56 2.98 2rcfA1 MET 19 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 2rcfA1 GLY 20 H 0.08 0.04 0.05 -0.55 8.43 8.06 2rcfA1 GLY 20 HA2 0.05 0.18 0.29 -0.51 4.01 4.02 2rcfA1 GLY 20 HA3 0.07 -0.09 0.38 -0.51 4.01 3.86 2rcfA1 HIS 21 H -0.15 0.05 0.17 -0.55 8.41 7.94 2rcfA1 HIS 21 HA 0.03 0.27 0.88 -0.75 4.63 5.06 2rcfA1 HIS 21 HB2 0.01 0.01 0.12 -0.04 3.26 3.36 2rcfA1 HIS 21 HB3 0.02 -0.00 -0.05 -0.04 3.20 3.12 2rcfA1 HIS 21 HD2 0.01 -0.00 -0.15 -0.04 6.97 6.78 2rcfA1 HIS 21 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2rcfA1 LYS 22 H -0.17 -0.07 0.06 -0.55 8.42 7.68 2rcfA1 LYS 22 HA -0.12 0.11 0.50 -0.75 4.32 4.05 2rcfA1 LYS 22 HB2 -0.18 -0.10 0.15 -0.04 1.87 1.71 2rcfA1 LYS 22 HB3 -0.11 -0.01 -0.04 -0.04 1.79 1.58 2rcfA1 LYS 22 HG2 -0.11 0.21 0.13 -0.04 1.46 1.65 2rcfA1 LYS 22 HG3 -0.18 -0.07 0.07 -0.04 1.46 1.24 2rcfA1 LYS 22 HD2 -0.32 0.06 0.05 -0.04 1.69 1.44 2rcfA1 LYS 22 HD3 -0.18 -0.06 -0.21 -0.04 1.68 1.19 2rcfA1 LYS 22 HE2 -0.16 0.05 -0.02 -0.04 2.99 2.82 2rcfA1 LYS 22 HE3 -0.11 -0.01 0.05 -0.04 2.99 2.88 2rcfA1 PRO 23 HA 0.01 0.11 0.37 -0.51 4.44 4.42 2rcfA1 PRO 23 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.12 2rcfA1 PRO 23 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2rcfA1 PRO 23 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 2rcfA1 PRO 23 HG3 0.02 0.09 0.13 -0.04 2.03 2.22 2rcfA1 PRO 23 HD2 -0.04 0.23 0.29 -0.04 3.68 4.12 2rcfA1 PRO 23 HD3 -0.01 0.12 0.31 -0.04 3.65 4.02 2rcfA1 LEU 24 H -0.00 0.23 0.22 -0.55 8.37 8.26 2rcfA1 LEU 24 HA -0.01 0.25 0.99 -0.75 4.35 4.82 2rcfA1 LEU 24 HB2 -0.01 0.10 0.17 -0.04 1.64 1.85 2rcfA1 LEU 24 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2rcfA1 LEU 24 HG 0.02 0.08 -0.08 -0.04 1.64 1.62 2rcfA1 LEU 24 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 2rcfA1 LEU 24 HD23 0.05 0.01 -0.16 -0.04 0.89 0.74 2rcfA1 LEU 25 H -0.04 0.75 0.33 -0.55 8.37 8.86 2rcfA1 LEU 25 HA -0.08 0.08 1.11 -0.75 4.35 4.71 2rcfA1 LEU 25 HB2 -0.07 -0.03 -0.03 -0.04 1.64 1.47 2rcfA1 LEU 25 HB3 -0.10 0.05 -0.10 -0.04 1.64 1.45 2rcfA1 LEU 25 HG -0.04 -0.00 -0.32 -0.04 1.64 1.23 2rcfA1 LEU 25 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2rcfA1 LEU 25 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.64 2rcfA1 VAL 26 H -0.14 0.68 0.32 -0.55 8.24 8.56 2rcfA1 VAL 26 HA -0.14 0.26 0.94 -0.75 4.13 4.44 2rcfA1 VAL 26 HB -0.26 -0.12 0.18 -0.04 2.12 1.87 2rcfA1 VAL 26 HG13 -0.32 0.02 -0.07 -0.04 0.97 0.55 2rcfA1 VAL 26 HG23 -0.12 -0.00 -0.10 -0.04 0.95 0.68 2rcfA1 VAL 27 H -0.15 0.71 0.34 -0.55 8.24 8.60 2rcfA1 VAL 27 HA -0.31 0.22 1.06 -0.75 4.13 4.35 2rcfA1 VAL 27 HB -0.03 0.02 -0.16 -0.04 2.12 1.91 2rcfA1 VAL 27 HG13 -0.10 -0.01 -0.44 -0.04 0.97 0.38 2rcfA1 VAL 27 HG23 -0.03 -0.00 -0.27 -0.04 0.95 0.60 2rcfA1 TRP 28 H 0.09 0.54 0.28 -0.55 7.97 8.34 2rcfA1 TRP 28 HA -0.02 0.19 0.54 -0.75 4.62 4.58 2rcfA1 TRP 28 HB2 -0.01 -0.01 -0.01 -0.04 3.23 3.16 2rcfA1 TRP 28 HB3 -0.03 0.12 -0.12 -0.04 3.23 3.16 2rcfA1 TRP 28 HD1 -0.17 -0.07 -0.06 -0.04 7.22 6.87 2rcfA1 TRP 28 HE1 -0.17 0.03 -0.22 -0.04 10.20 9.80 2rcfA1 TRP 28 HE3 -0.02 0.27 -0.09 -0.04 7.59 7.71 2rcfA1 TRP 28 HZ2 -0.05 0.05 -0.03 -0.04 7.44 7.36 2rcfA1 TRP 28 HZ3 -0.01 0.05 -0.00 -0.04 7.13 7.12 2rcfA1 TRP 28 HH2 -0.02 0.04 0.00 -0.04 7.19 7.16 2rcfA1 GLU 29 H 0.19 0.21 0.13 -0.55 8.60 8.58 2rcfA1 GLU 29 HA 0.21 0.20 0.70 -0.75 4.29 4.65 2rcfA1 GLU 29 HB2 0.09 -0.04 0.17 -0.04 2.09 2.28 2rcfA1 GLU 29 HB3 0.09 0.01 0.03 -0.04 1.99 2.08 2rcfA1 GLU 29 HG2 0.11 0.07 0.17 -0.04 2.34 2.64 2rcfA1 GLU 29 HG3 0.12 0.00 0.05 -0.04 2.34 2.48 2rcfA1 LYS 30 H -0.08 0.17 -0.02 -0.55 8.42 7.94 2rcfA1 LYS 30 HA -0.10 0.13 0.15 -0.75 4.32 3.74 2rcfA1 LYS 30 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 2rcfA1 LYS 30 HB3 0.08 0.14 0.03 -0.04 1.79 1.99 2rcfA1 LYS 30 HG2 -0.10 -0.16 -0.13 -0.04 1.46 1.03 2rcfA1 LYS 30 HG3 -0.20 0.22 -0.27 -0.04 1.46 1.17 2rcfA1 LYS 30 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 2rcfA1 LYS 30 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2rcfA1 LYS 30 HE2 -0.06 0.03 -0.07 -0.04 2.99 2.84 2rcfA1 LYS 30 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2rcfA1 PRO 31 HA -2.68 0.01 0.50 -0.51 4.44 1.76 2rcfA1 PRO 31 HB2 -0.32 0.03 0.07 -0.04 2.28 2.02 2rcfA1 PRO 31 HB3 -0.39 0.04 0.07 -0.04 2.02 1.69 2rcfA1 PRO 31 HG2 -0.10 0.06 0.07 -0.04 2.03 2.01 2rcfA1 PRO 31 HG3 -0.16 0.05 0.05 -0.04 2.03 1.93 2rcfA1 PRO 31 HD2 -0.16 0.12 0.18 -0.04 3.68 3.78 2rcfA1 PRO 31 HD3 -0.21 0.14 0.10 -0.04 3.65 3.65 2rcfA1 GLY 32 H -1.26 0.14 0.16 -0.55 8.43 6.93 2rcfA1 GLY 32 HA2 -0.14 -0.02 0.35 -0.51 4.01 3.68 2rcfA1 GLY 32 HA3 -0.21 0.12 0.60 -0.51 4.01 4.00 2rcfA1 ALA 33 H -0.37 0.39 -0.41 -0.55 8.40 7.46 2rcfA1 ALA 33 HA -0.02 0.09 0.53 -0.75 4.34 4.19 2rcfA1 ALA 33 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 2rcfA1 PRO 34 HA 0.11 0.01 0.47 -0.51 4.44 4.52 2rcfA1 PRO 34 HB2 0.07 0.00 0.04 -0.04 2.28 2.35 2rcfA1 PRO 34 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 2rcfA1 PRO 34 HG2 0.04 0.02 0.10 -0.04 2.03 2.14 2rcfA1 PRO 34 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2rcfA1 PRO 34 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 2rcfA1 PRO 34 HD3 0.03 0.14 0.24 -0.04 3.65 4.02 2rcfA1 ARG 35 H 0.12 0.05 0.20 -0.55 8.46 8.28 2rcfA1 ARG 35 HA 0.13 0.20 0.65 -0.75 4.34 4.56 2rcfA1 ARG 35 HB2 0.02 -0.06 0.11 -0.04 1.90 1.94 2rcfA1 ARG 35 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 2rcfA1 ARG 35 HG2 -0.17 0.01 -0.05 -0.04 1.67 1.41 2rcfA1 ARG 35 HG3 0.23 0.04 0.03 -0.04 1.67 1.92 2rcfA1 ARG 35 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2rcfA1 ARG 35 HD3 -0.15 -0.02 -0.03 -0.04 3.22 2.99 2rcfA1 GLN 36 H -0.01 0.74 0.43 -0.55 8.47 9.10 2rcfA1 GLN 36 HA 0.00 0.13 0.64 -0.75 4.36 4.38 2rcfA1 GLN 36 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 2rcfA1 GLN 36 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2rcfA1 GLN 36 HG2 0.03 0.11 -0.18 -0.04 2.40 2.32 2rcfA1 GLN 36 HG3 0.06 0.08 -0.34 -0.04 2.39 2.15 2rcfA1 GLN 36 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.87 2rcfA1 GLN 36 HE22 0.06 0.03 -0.10 -0.04 7.69 7.65 2rcfA1 VAL 37 H -0.01 0.23 0.14 -0.55 8.24 8.05 2rcfA1 VAL 37 HA -0.05 0.31 1.02 -0.75 4.13 4.65 2rcfA1 VAL 37 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 2rcfA1 VAL 37 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 2rcfA1 VAL 37 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 2rcfA1 ALA 38 H -0.04 0.64 0.30 -0.55 8.40 8.75 2rcfA1 ALA 38 HA -0.00 0.33 0.93 -0.75 4.34 4.84 2rcfA1 ALA 38 HB3 -0.02 -0.04 -0.23 -0.04 1.41 1.08 2rcfA1 VAL 39 H -0.01 0.51 0.39 -0.55 8.24 8.58 2rcfA1 VAL 39 HA -0.02 0.26 0.92 -0.75 4.13 4.54 2rcfA1 VAL 39 HB 0.03 0.04 0.03 -0.04 2.12 2.17 2rcfA1 VAL 39 HG13 -0.05 -0.02 0.09 -0.04 0.97 0.95 2rcfA1 VAL 39 HG23 -0.24 0.01 -0.24 -0.04 0.95 0.44 2rcfA1 ASP 40 H -0.04 0.83 0.25 -0.55 8.40 8.89 2rcfA1 ASP 40 HA -0.04 -0.04 0.63 -0.75 4.63 4.43 2rcfA1 ASP 40 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 2rcfA1 ASP 40 HB3 -0.03 0.12 0.22 -0.04 2.70 2.97 2rcfA1 ALA 41 H -0.05 0.39 0.25 -0.55 8.40 8.44 2rcfA1 ALA 41 HA -0.08 0.16 0.75 -0.75 4.34 4.41 2rcfA1 ALA 41 HB3 -0.08 0.08 0.10 -0.04 1.41 1.47 2rcfA1 ILE 42 H -0.03 -0.17 -0.22 -0.55 8.25 7.28 2rcfA1 ILE 42 HA -0.02 0.29 0.88 -0.75 4.18 4.58 2rcfA1 ILE 42 HB -0.01 -0.14 -0.16 -0.04 1.89 1.55 2rcfA1 ILE 42 HG12 -0.02 0.09 -0.51 -0.04 1.49 1.00 2rcfA1 ILE 42 HG13 -0.00 -0.19 -0.50 -0.04 1.21 0.48 2rcfA1 ILE 42 HG23 0.00 0.01 -0.30 -0.04 0.93 0.60 2rcfA1 ILE 42 HD13 -0.01 0.11 -0.18 -0.04 0.88 0.75 2rcfA1 GLY 43 H -0.02 -0.11 -0.05 -0.55 8.43 7.70 2rcfA1 GLY 43 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2rcfA1 GLY 43 HA3 -0.00 0.23 0.82 -0.51 4.01 4.55 2rcfA1 CYS 44 H -0.02 0.09 0.11 -0.55 8.50 8.14 2rcfA1 CYS 44 HA -0.01 0.21 0.71 -0.75 4.58 4.74 2rcfA1 CYS 44 HB2 -0.03 -0.02 -0.09 -0.04 2.97 2.79 2rcfA1 CYS 44 HB3 -0.03 0.07 -0.01 -0.04 2.97 2.96 2rcfA1 ILE 45 H -0.02 0.17 0.15 -0.55 8.25 8.01 2rcfA1 ILE 45 HA -0.03 0.19 0.77 -0.75 4.18 4.36 2rcfA1 ILE 45 HB -0.01 0.07 0.10 -0.04 1.89 2.01 2rcfA1 ILE 45 HG12 0.01 -0.09 0.01 -0.04 1.49 1.38 2rcfA1 ILE 45 HG13 -0.00 0.11 -0.21 -0.04 1.21 1.06 2rcfA1 ILE 45 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2rcfA1 ILE 45 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2rcfA1 PRO 46 HA -0.09 0.08 0.32 -0.51 4.44 4.24 2rcfA1 PRO 46 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2rcfA1 PRO 46 HB3 -0.06 0.28 0.06 -0.04 2.02 2.26 2rcfA1 PRO 46 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 2rcfA1 PRO 46 HG3 -0.06 -0.04 0.00 -0.04 2.03 1.88 2rcfA1 PRO 46 HD2 -0.03 0.11 0.19 -0.04 3.68 3.92 2rcfA1 PRO 46 HD3 -0.04 0.11 0.12 -0.04 3.65 3.80 2rcfA1 GLY 47 H -0.12 0.78 0.34 -0.55 8.43 8.89 2rcfA1 GLY 47 HA2 -0.11 -0.01 0.37 -0.51 4.01 3.76 2rcfA1 GLY 47 HA3 -0.03 0.12 0.71 -0.51 4.01 4.30 2rcfA1 ASP 48 H -0.08 0.44 -0.12 -0.55 8.40 8.09 2rcfA1 ASP 48 HA 0.02 0.05 0.55 -0.75 4.63 4.50 2rcfA1 ASP 48 HB2 -0.05 0.04 0.15 -0.04 2.71 2.81 2rcfA1 ASP 48 HB3 0.01 0.02 -0.07 -0.04 2.70 2.63 2rcfA1 TRP 49 H 0.24 0.16 0.29 -0.55 7.97 8.12 2rcfA1 TRP 49 HA 0.02 0.28 1.02 -0.75 4.62 5.19 2rcfA1 TRP 49 HB2 -0.04 -0.01 0.23 -0.04 3.23 3.37 2rcfA1 TRP 49 HB3 -0.03 0.01 0.03 -0.04 3.23 3.20 2rcfA1 TRP 49 HD1 -0.01 -0.03 0.10 -0.04 7.22 7.24 2rcfA1 TRP 49 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 2rcfA1 TRP 49 HE3 0.01 0.03 -0.22 -0.04 7.59 7.37 2rcfA1 TRP 49 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 2rcfA1 TRP 49 HZ3 0.02 0.21 -0.12 -0.04 7.13 7.20 2rcfA1 TRP 49 HH2 -0.02 0.03 0.04 -0.04 7.19 7.20 2rcfA1 VAL 50 H 0.18 0.85 0.39 -0.55 8.24 9.12 2rcfA1 VAL 50 HA 0.08 0.10 1.06 -0.75 4.13 4.62 2rcfA1 VAL 50 HB 0.02 0.03 -0.06 -0.04 2.12 2.07 2rcfA1 VAL 50 HG13 0.00 -0.02 -0.33 -0.04 0.97 0.58 2rcfA1 VAL 50 HG23 0.00 0.01 -0.25 -0.04 0.95 0.68 2rcfA1 LEU 51 H 0.04 0.67 0.27 -0.55 8.37 8.80 2rcfA1 LEU 51 HA 0.05 0.29 0.84 -0.75 4.35 4.77 2rcfA1 LEU 51 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.57 2rcfA1 LEU 51 HB3 0.02 -0.13 0.09 -0.04 1.64 1.58 2rcfA1 LEU 51 HG 0.02 -0.00 -0.28 -0.04 1.64 1.33 2rcfA1 LEU 51 HD13 0.02 0.04 -0.15 -0.04 0.93 0.80 2rcfA1 LEU 51 HD23 0.01 0.00 -0.14 -0.04 0.89 0.71 2rcfA1 CYS 52 H 0.04 0.72 0.30 -0.55 8.50 9.00 2rcfA1 CYS 52 HA 0.01 0.23 0.94 -0.75 4.58 5.00 2rcfA1 CYS 52 HB2 0.03 -0.01 -0.02 -0.04 2.97 2.93 2rcfA1 CYS 52 HB3 0.02 -0.01 -0.21 -0.04 2.97 2.73 2rcfA1 VAL 53 H 0.00 0.69 0.32 -0.55 8.24 8.70 2rcfA1 VAL 53 HA 0.01 0.14 0.94 -0.75 4.13 4.46 2rcfA1 VAL 53 HB 0.00 0.01 -0.05 -0.04 2.12 2.04 2rcfA1 VAL 53 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 2rcfA1 VAL 53 HG23 0.00 0.05 -0.02 -0.04 0.95 0.94 2rcfA1 GLY 54 H 0.01 0.13 0.09 -0.55 8.43 8.11 2rcfA1 GLY 54 HA2 0.01 0.35 0.69 -0.51 4.01 4.55 2rcfA1 GLY 54 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 2rcfA1 SER 55 H 0.01 0.19 0.20 -0.55 8.46 8.31 2rcfA1 SER 55 HA 0.01 0.08 0.37 -0.75 4.49 4.20 2rcfA1 SER 55 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 2rcfA1 SER 55 HB3 0.01 0.07 0.03 -0.04 3.93 3.99 2rcfA1 SER 56 H 0.01 0.13 0.21 -0.55 8.46 8.26 2rcfA1 SER 56 HA 0.01 0.17 0.54 -0.75 4.49 4.45 2rcfA1 SER 56 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2rcfA1 SER 56 HB3 0.01 0.03 0.04 -0.04 3.93 3.96 2rcfA1 ALA 57 H 0.01 0.11 -0.05 -0.55 8.40 7.92 2rcfA1 ALA 57 HA 0.00 0.02 0.36 -0.75 4.34 3.97 2rcfA1 ALA 57 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2rcfA1 ALA 58 H 0.01 0.40 -0.64 -0.55 8.40 7.61 2rcfA1 ALA 58 HA -0.01 -0.00 0.18 -0.75 4.34 3.75 2rcfA1 ALA 58 HB3 0.01 0.05 -0.39 -0.04 1.41 1.04 2rcfA1 ARG 59 H 0.02 0.39 -0.36 -0.55 8.46 7.96 2rcfA1 ARG 59 HA 0.09 0.05 0.44 -0.75 4.34 4.18 2rcfA1 ARG 59 HB2 0.03 -0.08 0.23 -0.04 1.90 2.05 2rcfA1 ARG 59 HB3 0.07 0.02 0.06 -0.04 1.80 1.92 2rcfA1 ARG 59 HG2 0.07 0.09 0.15 -0.04 1.67 1.93 2rcfA1 ARG 59 HG3 0.03 -0.02 0.16 -0.04 1.67 1.81 2rcfA1 ARG 59 HD2 0.02 -0.12 0.05 -0.04 3.22 3.13 2rcfA1 ARG 59 HD3 0.03 -0.02 0.12 -0.04 3.22 3.31 2rcfA1 GLU 60 H 0.01 0.22 -0.01 -0.55 8.60 8.28 2rcfA1 GLU 60 HA -0.00 -0.10 0.07 -0.75 4.29 3.51 2rcfA1 GLU 60 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2rcfA1 GLU 60 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.01 2rcfA1 GLU 60 HG2 -0.01 0.06 -0.12 -0.04 2.34 2.23 2rcfA1 GLU 60 HG3 -0.00 -0.08 -0.08 -0.04 2.34 2.14 2rcfA1 ALA 61 H -0.03 0.46 -0.32 -0.55 8.40 7.97 2rcfA1 ALA 61 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2rcfA1 ALA 61 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.28 2rcfA1 ALA 62 H -0.12 0.37 -0.41 -0.55 8.40 7.70 2rcfA1 ALA 62 HA -0.28 0.06 0.52 -0.75 4.34 3.89 2rcfA1 ALA 62 HB3 -0.69 0.01 0.08 -0.04 1.41 0.77 2rcfA1 GLY 63 H -0.11 0.24 -0.55 -0.55 8.43 7.47 2rcfA1 GLY 63 HA2 -0.06 0.04 0.21 -0.51 4.01 3.69 2rcfA1 GLY 63 HA3 -0.10 0.12 0.76 -0.51 4.01 4.29 2rcfA1 SER 64 H -0.00 0.47 0.08 -0.55 8.46 8.46 2rcfA1 SER 64 HA 0.02 0.10 0.58 -0.75 4.49 4.44 2rcfA1 SER 64 HB2 0.06 0.22 -0.11 -0.04 3.95 4.08 2rcfA1 SER 64 HB3 0.14 0.03 -0.12 -0.04 3.93 3.94 2rcfA1 LYS 65 H 0.02 0.21 0.12 -0.55 8.42 8.21 2rcfA1 LYS 65 HA 0.03 0.06 0.51 -0.75 4.32 4.16 2rcfA1 LYS 65 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2rcfA1 LYS 65 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 2rcfA1 LYS 65 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2rcfA1 LYS 65 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2rcfA1 LYS 65 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2rcfA1 LYS 65 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2rcfA1 LYS 65 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2rcfA1 LYS 65 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2rcfA1 SER 66 H 0.05 -0.01 -0.39 -0.55 8.46 7.56 2rcfA1 SER 66 HA 0.02 0.19 0.72 -0.75 4.49 4.67 2rcfA1 SER 66 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 2rcfA1 SER 66 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2rcfA1 TYR 67 H 0.15 0.34 -0.37 -0.55 8.29 7.85 2rcfA1 TYR 67 HA -0.01 0.19 0.40 -0.75 4.56 4.39 2rcfA1 TYR 67 HB2 -0.02 -0.09 0.01 -0.04 3.06 2.91 2rcfA1 TYR 67 HB3 -0.02 0.08 0.11 -0.04 2.98 3.10 2rcfA1 TYR 67 HD2 -0.03 -0.08 -0.32 -0.04 7.15 6.69 2rcfA1 TYR 67 HE2 -0.05 -0.11 -0.07 -0.04 6.85 6.59 2rcfA1 PRO 68 HA -0.02 0.10 0.48 -0.51 4.44 4.49 2rcfA1 PRO 68 HB2 -0.10 -0.04 0.12 -0.04 2.28 2.22 2rcfA1 PRO 68 HB3 -0.12 0.02 0.04 -0.04 2.02 1.92 2rcfA1 PRO 68 HG2 -0.44 -0.01 -0.00 -0.04 2.03 1.54 2rcfA1 PRO 68 HG3 -0.28 -0.09 -0.25 -0.04 2.03 1.37 2rcfA1 PRO 68 HD2 -1.44 0.05 0.12 -0.04 3.68 2.37 2rcfA1 PRO 68 HD3 -0.36 0.29 0.16 -0.04 3.65 3.71 2rcfA1 SER 69 H 0.15 0.57 0.01 -0.55 8.46 8.65 2rcfA1 SER 69 HA 0.10 0.10 0.67 -0.75 4.49 4.61 2rcfA1 SER 69 HB2 0.34 0.05 -0.19 -0.04 3.95 4.12 2rcfA1 SER 69 HB3 0.16 0.13 -0.20 -0.04 3.93 3.98 2rcfA1 ASP 70 H 0.04 0.18 0.09 -0.55 8.40 8.16 2rcfA1 ASP 70 HA 0.03 0.29 0.71 -0.75 4.63 4.90 2rcfA1 ASP 70 HB2 0.02 -0.10 0.20 -0.04 2.71 2.79 2rcfA1 ASP 70 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 2rcfA1 LEU 71 H 0.03 0.12 0.00 -0.55 8.37 7.97 2rcfA1 LEU 71 HA 0.01 0.29 0.60 -0.75 4.35 4.50 2rcfA1 LEU 71 HB2 0.01 0.02 -0.18 -0.04 1.64 1.45 2rcfA1 LEU 71 HB3 0.01 0.12 0.15 -0.04 1.64 1.88 2rcfA1 LEU 71 HG 0.00 -0.05 -0.28 -0.04 1.64 1.27 2rcfA1 LEU 71 HD13 0.02 0.03 -0.19 -0.04 0.93 0.74 2rcfA1 LEU 71 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 2rcfA1 THR 72 H -0.00 0.68 0.25 -0.55 8.28 8.66 2rcfA1 THR 72 HA -0.03 0.15 1.05 -0.75 4.39 4.81 2rcfA1 THR 72 HB -0.03 -0.07 0.02 -0.04 4.32 4.19 2rcfA1 THR 72 HG23 -0.08 0.02 -0.38 -0.04 1.22 0.74 2rcfA1 ILE 73 H -0.03 0.58 0.20 -0.55 8.25 8.45 2rcfA1 ILE 73 HA -0.01 0.20 0.70 -0.75 4.18 4.32 2rcfA1 ILE 73 HB -0.03 -0.15 0.22 -0.04 1.89 1.90 2rcfA1 ILE 73 HG12 -0.01 0.04 -0.21 -0.04 1.49 1.26 2rcfA1 ILE 73 HG13 -0.02 -0.03 -0.19 -0.04 1.21 0.92 2rcfA1 ILE 73 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 2rcfA1 ILE 73 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.59 2rcfA1 ILE 74 H -0.00 0.58 0.36 -0.55 8.25 8.63 2rcfA1 ILE 74 HA -0.02 0.22 0.82 -0.75 4.18 4.45 2rcfA1 ILE 74 HB -0.01 0.00 0.09 -0.04 1.89 1.93 2rcfA1 ILE 74 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 2rcfA1 ILE 74 HG13 0.00 0.01 -0.21 -0.04 1.21 0.97 2rcfA1 ILE 74 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 2rcfA1 ILE 74 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2rcfA1 GLY 75 H 0.01 0.23 0.16 -0.55 8.43 8.28 2rcfA1 GLY 75 HA2 0.01 0.12 0.36 -0.51 4.01 3.98 2rcfA1 GLY 75 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 2rcfA1 ILE 76 H 0.02 0.23 0.10 -0.55 8.25 8.05 2rcfA1 ILE 76 HA 0.05 0.15 0.95 -0.75 4.18 4.58 2rcfA1 ILE 76 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 2rcfA1 ILE 76 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 2rcfA1 ILE 76 HG13 0.02 -0.10 -0.22 -0.04 1.21 0.86 2rcfA1 ILE 76 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 2rcfA1 ILE 76 HD13 0.02 0.03 -0.12 -0.04 0.88 0.77 2rcfA1 ILE 77 H 0.10 0.77 0.29 -0.55 8.25 8.86 2rcfA1 ILE 77 HA 0.02 0.07 0.54 -0.75 4.18 4.05 2rcfA1 ILE 77 HB 0.13 0.01 -0.09 -0.04 1.89 1.90 2rcfA1 ILE 77 HG12 0.02 0.04 -0.16 -0.04 1.49 1.34 2rcfA1 ILE 77 HG13 0.06 -0.11 -0.30 -0.04 1.21 0.82 2rcfA1 ILE 77 HG23 -0.07 -0.01 -0.31 -0.04 0.93 0.49 2rcfA1 ILE 77 HD13 0.08 0.01 -0.25 -0.04 0.88 0.68 2rcfA1 ASP 78 H 0.00 0.22 0.13 -0.55 8.40 8.20 2rcfA1 ASP 78 HA 0.03 0.07 0.80 -0.75 4.63 4.78 2rcfA1 ASP 78 HB2 0.01 0.12 0.21 -0.04 2.71 3.01 2rcfA1 ASP 78 HB3 0.04 -0.18 0.12 -0.04 2.70 2.64 2rcfA1 GLN 79 H -0.10 0.23 0.12 -0.55 8.47 8.17 2rcfA1 GLN 79 HA -0.43 0.08 0.28 -0.75 4.36 3.53 2rcfA1 GLN 79 HB2 -0.87 -0.07 0.12 -0.04 2.15 1.29 2rcfA1 GLN 79 HB3 -1.36 0.03 0.01 -0.04 2.02 0.66 2rcfA1 GLN 79 HG2 -0.58 0.02 0.04 -0.04 2.40 1.84 2rcfA1 GLN 79 HG3 -0.17 0.04 0.07 -0.04 2.39 2.29 2rcfA1 GLN 79 HE21 0.35 0.01 0.04 -0.04 6.97 7.33 2rcfA1 GLN 79 HE22 -0.18 -0.00 0.02 -0.04 7.69 7.49 2rcfA1 TRP 80 H 0.01 -0.08 -0.18 -0.55 7.97 7.18 2rcfA1 TRP 80 HA -0.02 0.24 0.65 -0.75 4.62 4.73 2rcfA1 TRP 80 HB2 0.01 -0.03 -0.02 -0.04 3.23 3.15 2rcfA1 TRP 80 HB3 -0.00 0.02 0.02 -0.04 3.23 3.22 2rcfA1 TRP 80 HD1 0.02 -0.01 0.02 -0.04 7.22 7.21 2rcfA1 TRP 80 HE1 0.04 0.03 -0.01 -0.04 10.20 10.21 2rcfA1 TRP 80 HE3 -0.02 0.02 -0.03 -0.04 7.59 7.53 2rcfA1 TRP 80 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2rcfA1 TRP 80 HZ3 -0.03 -0.00 -0.02 -0.04 7.13 7.04 2rcfA1 TRP 80 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.11 2rcfA1 ASN 81 H 0.11 -0.08 -0.12 -0.55 8.53 7.90 2rcfA1 ASN 81 HA 0.09 0.01 0.53 -0.75 4.76 4.64 2rcfA1 ASN 81 HB2 0.04 0.02 0.09 -0.04 2.88 3.00 2rcfA1 ASN 81 HB3 0.05 0.04 0.01 -0.04 2.79 2.84 2rcfA1 ASN 81 HD21 0.07 0.02 0.02 -0.04 7.03 7.09 2rcfA1 ASN 81 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 2rcfA1 GLY 82 H 0.05 0.05 0.09 -0.55 8.43 8.07 2rcfA1 GLY 82 HA2 0.01 0.24 0.62 -0.51 4.01 4.37 2rcfA1 GLY 82 HA3 0.03 0.08 0.10 -0.51 4.01 3.71