============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 8 0.900 -0.390 13.364 4.480 -99.200 -91.000 TRP 16 1.040 0.723 9.983 14.256 -99.200 -91.000 TRP6 16 1.020 3.053 10.211 14.488 -99.200 -91.000 PHE 29 1.000 2.282 21.868 11.917 -99.200 -91.000 TYR 48 0.840 7.953 22.350 4.498 -99.200 -91.000 TYR 62 0.840 8.905 27.877 9.577 -99.200 -91.000 HIS 63 0.900 7.650 30.499 2.117 -99.200 -91.000 HIS 68 0.900 4.317 20.837 0.188 -99.200 -91.000 HIS 71 0.900 10.868 14.893 7.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwfA1 LEU -1 HA -0.01 -0.11 0.20 -0.75 4.35 3.68 2bwfA1 LEU -1 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2bwfA1 LEU -1 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 2bwfA1 LEU -1 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2bwfA1 LEU -1 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2bwfA1 LEU -1 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2bwfA1 ASP 0 H -0.01 0.04 0.07 -0.55 8.40 7.96 2bwfA1 ASP 0 HA -0.01 0.01 0.60 -0.75 4.63 4.48 2bwfA1 ASP 0 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 2bwfA1 ASP 0 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 2bwfA1 MET 1 H -0.02 0.05 0.21 -0.55 8.47 8.16 2bwfA1 MET 1 HA -0.02 0.18 0.75 -0.75 4.52 4.67 2bwfA1 MET 1 HB2 -0.03 -0.10 0.14 -0.04 2.15 2.12 2bwfA1 MET 1 HB3 -0.03 0.01 0.05 -0.04 2.03 2.03 2bwfA1 MET 1 HG2 -0.02 0.06 0.02 -0.04 2.63 2.66 2bwfA1 MET 1 HG3 -0.02 0.07 0.04 -0.04 2.56 2.60 2bwfA1 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2bwfA1 SER 2 H -0.03 0.29 0.20 -0.55 8.46 8.37 2bwfA1 SER 2 HA -0.04 0.16 0.68 -0.75 4.49 4.54 2bwfA1 SER 2 HB2 -0.02 0.06 -0.39 -0.04 3.95 3.55 2bwfA1 SER 2 HB3 -0.02 0.00 -0.12 -0.04 3.93 3.75 2bwfA1 LEU 3 H -0.06 0.61 0.26 -0.55 8.37 8.63 2bwfA1 LEU 3 HA -0.06 0.09 0.85 -0.75 4.35 4.48 2bwfA1 LEU 3 HB2 -0.13 0.01 -0.01 -0.04 1.64 1.47 2bwfA1 LEU 3 HB3 -0.11 0.05 -0.28 -0.04 1.64 1.26 2bwfA1 LEU 3 HG -0.09 -0.09 -0.29 -0.04 1.64 1.13 2bwfA1 LEU 3 HD13 -0.16 0.01 -0.23 -0.04 0.93 0.51 2bwfA1 LEU 3 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 2bwfA1 ASN 4 H -0.04 0.12 0.16 -0.55 8.53 8.23 2bwfA1 ASN 4 HA -0.05 0.31 0.93 -0.75 4.76 5.20 2bwfA1 ASN 4 HB2 -0.03 0.00 0.07 -0.04 2.88 2.88 2bwfA1 ASN 4 HB3 -0.02 -0.09 0.24 -0.04 2.79 2.88 2bwfA1 ASN 4 HD21 -0.07 0.03 -0.07 -0.04 7.03 6.88 2bwfA1 ASN 4 HD22 0.02 -0.04 0.01 -0.04 7.74 7.68 2bwfA1 ILE 5 H -0.04 0.65 0.28 -0.55 8.25 8.59 2bwfA1 ILE 5 HA 0.04 0.29 0.92 -0.75 4.18 4.67 2bwfA1 ILE 5 HB 0.12 -0.07 -0.07 -0.04 1.89 1.83 2bwfA1 ILE 5 HG12 -0.07 0.10 -0.34 -0.04 1.49 1.14 2bwfA1 ILE 5 HG13 -0.08 -0.12 -0.68 -0.04 1.21 0.30 2bwfA1 ILE 5 HG23 0.18 0.03 -0.28 -0.04 0.93 0.81 2bwfA1 ILE 5 HD13 -0.35 -0.01 -0.24 -0.04 0.88 0.23 2bwfA1 HIS 6 H 0.21 0.67 0.29 -0.55 8.41 9.03 2bwfA1 HIS 6 HA 0.10 0.22 0.91 -0.75 4.63 5.11 2bwfA1 HIS 6 HB2 0.05 -0.02 0.06 -0.04 3.26 3.31 2bwfA1 HIS 6 HB3 0.03 0.02 -0.01 -0.04 3.20 3.20 2bwfA1 HIS 6 HD2 0.06 0.20 -0.15 -0.04 6.97 7.04 2bwfA1 HIS 6 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2bwfA1 ILE 7 H 0.22 0.74 0.34 -0.55 8.25 9.00 2bwfA1 ILE 7 HA 0.15 0.30 0.96 -0.75 4.18 4.84 2bwfA1 ILE 7 HB 0.46 -0.10 0.06 -0.04 1.89 2.28 2bwfA1 ILE 7 HG12 0.16 0.04 -0.27 -0.04 1.49 1.39 2bwfA1 ILE 7 HG13 0.03 -0.03 -0.19 -0.04 1.21 0.99 2bwfA1 ILE 7 HG23 0.18 0.00 -0.21 -0.04 0.93 0.87 2bwfA1 ILE 7 HD13 0.11 0.01 -0.30 -0.04 0.88 0.66 2bwfA1 LYS 8 H 0.10 0.61 0.38 -0.55 8.42 8.95 2bwfA1 LYS 8 HA -0.02 0.33 0.98 -0.75 4.32 4.86 2bwfA1 LYS 8 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.78 2bwfA1 LYS 8 HB3 0.05 0.04 -0.06 -0.04 1.79 1.77 2bwfA1 LYS 8 HG2 -0.02 0.08 -0.17 -0.04 1.46 1.30 2bwfA1 LYS 8 HG3 -0.03 -0.04 -0.23 -0.04 1.46 1.12 2bwfA1 LYS 8 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2bwfA1 LYS 8 HD3 -0.03 0.06 -0.08 -0.04 1.68 1.60 2bwfA1 LYS 8 HE2 -0.06 0.02 -0.07 -0.04 2.99 2.84 2bwfA1 LYS 8 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 2bwfA1 SER 9 H -0.07 0.72 0.08 -0.55 8.46 8.65 2bwfA1 SER 9 HA 0.14 0.11 0.72 -0.75 4.49 4.71 2bwfA1 SER 9 HB2 0.39 -0.02 -0.15 -0.04 3.95 4.13 2bwfA1 SER 9 HB3 0.31 -0.08 0.13 -0.04 3.93 4.25 2bwfA1 GLY 10 H 0.06 0.15 0.09 -0.55 8.43 8.18 2bwfA1 GLY 10 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2bwfA1 GLY 10 HA3 0.01 0.00 0.54 -0.51 4.01 4.05 2bwfA1 GLN 11 H -0.03 0.11 0.28 -0.55 8.47 8.29 2bwfA1 GLN 11 HA -0.06 0.14 0.66 -0.75 4.36 4.35 2bwfA1 ASP 12 H -0.14 0.42 -0.02 -0.55 8.40 8.11 2bwfA1 ASP 12 HA -0.39 0.09 0.61 -0.75 4.63 4.19 2bwfA1 ASP 12 HB2 -0.37 0.11 0.16 -0.04 2.71 2.57 2bwfA1 ASP 12 HB3 -1.22 0.02 0.01 -0.04 2.70 1.46 2bwfA1 LYS 13 H -0.74 0.25 0.22 -0.55 8.42 7.59 2bwfA1 LYS 13 HA -0.43 0.36 0.83 -0.75 4.32 4.32 2bwfA1 LYS 13 HB2 -0.18 0.04 -0.20 -0.04 1.87 1.48 2bwfA1 LYS 13 HB3 -0.18 -0.05 0.04 -0.04 1.79 1.55 2bwfA1 LYS 13 HG2 0.06 0.01 -0.15 -0.04 1.46 1.33 2bwfA1 LYS 13 HG3 0.01 0.08 -0.04 -0.04 1.46 1.47 2bwfA1 LYS 13 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.49 2bwfA1 LYS 13 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.48 2bwfA1 LYS 13 HE2 -0.11 -0.02 -0.06 -0.04 2.99 2.76 2bwfA1 LYS 13 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.83 2bwfA1 TRP 14 H 0.18 0.57 0.36 -0.55 7.97 8.54 2bwfA1 TRP 14 HA 0.02 0.18 0.86 -0.75 4.62 4.93 2bwfA1 TRP 14 HB2 -0.00 -0.05 -0.02 -0.04 3.23 3.11 2bwfA1 TRP 14 HB3 -0.00 0.05 0.08 -0.04 3.23 3.33 2bwfA1 TRP 14 HD1 0.00 0.09 -0.00 -0.04 7.22 7.27 2bwfA1 TRP 14 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 2bwfA1 TRP 14 HE3 0.00 0.04 -0.18 -0.04 7.59 7.42 2bwfA1 TRP 14 HZ2 -0.00 0.02 -0.05 -0.04 7.44 7.37 2bwfA1 TRP 14 HZ3 -0.00 -0.02 -0.32 -0.04 7.13 6.75 2bwfA1 TRP 14 HH2 0.00 -0.00 -0.09 -0.04 7.19 7.06 2bwfA1 GLU 15 H 0.20 0.26 0.21 -0.55 8.60 8.73 2bwfA1 GLU 15 HA -0.02 0.24 0.98 -0.75 4.29 4.74 2bwfA1 GLU 15 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.03 2bwfA1 GLU 15 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 2bwfA1 GLU 15 HG2 -0.17 0.03 -0.08 -0.04 2.34 2.07 2bwfA1 GLU 15 HG3 -0.46 0.01 -0.09 -0.04 2.34 1.76 2bwfA1 VAL 16 H 0.02 0.67 0.33 -0.55 8.24 8.71 2bwfA1 VAL 16 HA 0.04 0.21 0.78 -0.75 4.13 4.40 2bwfA1 VAL 16 HB 0.09 -0.06 0.01 -0.04 2.12 2.12 2bwfA1 VAL 16 HG13 0.04 0.00 -0.34 -0.04 0.97 0.63 2bwfA1 VAL 16 HG23 0.25 0.01 -0.18 -0.04 0.95 0.99 2bwfA1 ASN 17 H 0.03 0.26 0.13 -0.55 8.53 8.40 2bwfA1 ASN 17 HA -0.02 0.38 0.98 -0.75 4.76 5.34 2bwfA1 ASN 17 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 2bwfA1 ASN 17 HB3 -0.01 -0.01 -0.06 -0.04 2.79 2.67 2bwfA1 ASN 17 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.86 2bwfA1 ASN 17 HD22 -0.02 -0.01 -0.13 -0.04 7.74 7.53 2bwfA1 VAL 18 H -0.05 0.57 0.30 -0.55 8.24 8.52 2bwfA1 VAL 18 HA -0.01 0.14 0.90 -0.75 4.13 4.40 2bwfA1 VAL 18 HB -0.16 0.02 -0.08 -0.04 2.12 1.86 2bwfA1 VAL 18 HG13 -0.07 0.05 -0.09 -0.04 0.97 0.81 2bwfA1 VAL 18 HG23 0.14 -0.01 -0.28 -0.04 0.95 0.75 2bwfA1 ALA 19 H -0.03 0.12 0.16 -0.55 8.40 8.10 2bwfA1 ALA 19 HA -0.05 0.33 0.65 -0.75 4.34 4.52 2bwfA1 ALA 19 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2bwfA1 PRO 20 HA -0.11 0.08 0.37 -0.51 4.44 4.28 2bwfA1 PRO 20 HB2 -0.05 0.03 0.02 -0.04 2.28 2.23 2bwfA1 PRO 20 HB3 -0.06 0.07 0.05 -0.04 2.02 2.04 2bwfA1 PRO 20 HG2 -0.04 0.06 -0.00 -0.04 2.03 2.00 2bwfA1 PRO 20 HG3 -0.06 0.09 -0.07 -0.04 2.03 1.95 2bwfA1 PRO 20 HD2 -0.04 0.11 0.11 -0.04 3.68 3.82 2bwfA1 PRO 20 HD3 -0.05 0.18 -0.08 -0.04 3.65 3.65 2bwfA1 GLU 21 H -0.04 0.13 -0.23 -0.55 8.60 7.90 2bwfA1 GLU 21 HA -0.04 0.08 0.41 -0.75 4.29 3.99 2bwfA1 GLU 21 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 2bwfA1 GLU 21 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2bwfA1 GLU 21 HG2 -0.02 0.01 -0.26 -0.04 2.34 2.02 2bwfA1 GLU 21 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.26 2bwfA1 SER 22 H -0.05 0.33 -0.46 -0.55 8.46 7.74 2bwfA1 SER 22 HA -0.01 0.02 0.47 -0.75 4.49 4.22 2bwfA1 SER 22 HB2 -0.04 0.13 0.05 -0.04 3.95 4.05 2bwfA1 SER 22 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2bwfA1 THR 23 H 0.01 0.08 0.20 -0.55 8.28 8.02 2bwfA1 THR 23 HA 0.03 0.24 0.58 -0.75 4.39 4.49 2bwfA1 THR 23 HB 0.04 0.29 0.21 -0.04 4.32 4.82 2bwfA1 THR 23 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2bwfA1 VAL 24 H 0.10 0.70 0.22 -0.55 8.24 8.71 2bwfA1 VAL 24 HA 0.26 0.02 0.37 -0.75 4.13 4.02 2bwfA1 VAL 24 HB 0.12 0.10 -0.09 -0.04 2.12 2.21 2bwfA1 VAL 24 HG13 0.08 -0.01 -0.35 -0.04 0.97 0.65 2bwfA1 VAL 24 HG23 0.23 0.02 -0.17 -0.04 0.95 0.98 2bwfA1 LEU 25 H 0.06 0.43 -0.04 -0.55 8.37 8.27 2bwfA1 LEU 25 HA 0.02 0.10 0.49 -0.75 4.35 4.21 2bwfA1 LEU 25 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 2bwfA1 LEU 25 HB3 0.03 -0.03 0.10 -0.04 1.64 1.69 2bwfA1 LEU 25 HG 0.01 -0.01 -0.24 -0.04 1.64 1.35 2bwfA1 LEU 25 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2bwfA1 LEU 25 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2bwfA1 GLN 26 H 0.05 0.11 -0.20 -0.55 8.47 7.89 2bwfA1 GLN 26 HA 0.03 0.07 0.49 -0.75 4.36 4.19 2bwfA1 GLN 26 HB2 0.04 -0.04 0.15 -0.04 2.15 2.25 2bwfA1 GLN 26 HB3 0.04 0.02 0.00 -0.04 2.02 2.04 2bwfA1 GLN 26 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 2bwfA1 GLN 26 HG3 0.01 0.03 0.06 -0.04 2.39 2.46 2bwfA1 GLN 26 HE21 0.01 0.03 -0.05 -0.04 6.97 6.91 2bwfA1 GLN 26 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2bwfA1 PHE 27 H 0.19 0.49 -0.29 -0.55 8.34 8.18 2bwfA1 PHE 27 HA -0.02 -0.00 0.39 -0.75 4.62 4.24 2bwfA1 PHE 27 HB2 -0.01 0.03 -0.04 -0.04 3.15 3.08 2bwfA1 PHE 27 HB3 -0.01 0.15 0.12 -0.04 3.06 3.27 2bwfA1 PHE 27 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.09 2bwfA1 PHE 27 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 2bwfA1 PHE 27 HZ -0.02 0.03 -0.20 -0.04 7.32 7.09 2bwfA1 LYS 28 H 0.02 0.67 -0.10 -0.55 8.42 8.45 2bwfA1 LYS 28 HA -0.26 0.01 0.38 -0.75 4.32 3.70 2bwfA1 LYS 28 HB2 -0.05 0.10 0.18 -0.04 1.87 2.07 2bwfA1 LYS 28 HB3 -0.10 -0.05 0.06 -0.04 1.79 1.66 2bwfA1 LYS 28 HG2 -0.18 -0.04 -0.03 -0.04 1.46 1.17 2bwfA1 LYS 28 HG3 -0.10 0.10 0.03 -0.04 1.46 1.44 2bwfA1 LYS 28 HD2 -0.03 -0.11 -0.06 -0.04 1.69 1.45 2bwfA1 LYS 28 HD3 -0.06 0.13 0.05 -0.04 1.68 1.76 2bwfA1 LYS 28 HE2 -0.07 0.02 -0.10 -0.04 2.99 2.80 2bwfA1 LYS 28 HE3 -0.04 -0.10 -0.10 -0.04 2.99 2.72 2bwfA1 GLU 29 H -0.01 0.43 -0.27 -0.55 8.60 8.20 2bwfA1 GLU 29 HA -0.05 -0.00 0.50 -0.75 4.29 3.98 2bwfA1 GLU 29 HB2 0.00 0.11 0.19 -0.04 2.09 2.35 2bwfA1 GLU 29 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2bwfA1 GLU 29 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 2bwfA1 GLU 29 HG3 -0.01 0.13 0.05 -0.04 2.34 2.47 2bwfA1 ALA 30 H 0.02 0.51 -0.12 -0.55 8.40 8.26 2bwfA1 ALA 30 HA -0.01 0.03 0.54 -0.75 4.34 4.14 2bwfA1 ALA 30 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 2bwfA1 ILE 31 H -0.11 0.50 -0.20 -0.55 8.25 7.89 2bwfA1 ILE 31 HA -0.14 0.02 0.35 -0.75 4.18 3.65 2bwfA1 ILE 31 HB -0.25 0.12 0.10 -0.04 1.89 1.82 2bwfA1 ILE 31 HG12 -0.21 -0.04 -0.13 -0.04 1.49 1.07 2bwfA1 ILE 31 HG13 -0.33 0.15 -0.06 -0.04 1.21 0.93 2bwfA1 ILE 31 HG23 -0.31 -0.01 -0.20 -0.04 0.93 0.36 2bwfA1 ILE 31 HD13 -0.73 -0.02 -0.20 -0.04 0.88 -0.12 2bwfA1 ASN 32 H -0.13 0.64 -0.12 -0.55 8.53 8.37 2bwfA1 ASN 32 HA -0.18 -0.04 0.35 -0.75 4.76 4.13 2bwfA1 ASN 32 HB2 -0.11 0.06 0.06 -0.04 2.88 2.85 2bwfA1 ASN 32 HB3 -0.08 0.10 0.17 -0.04 2.79 2.93 2bwfA1 ASN 32 HD21 -0.07 0.02 -0.31 -0.04 7.03 6.62 2bwfA1 ASN 32 HD22 -0.11 0.37 -0.78 -0.04 7.74 7.18 2bwfA1 LYS 33 H -0.07 0.46 -0.26 -0.55 8.42 8.00 2bwfA1 LYS 33 HA -0.05 0.01 0.47 -0.75 4.32 3.99 2bwfA1 LYS 33 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.90 2bwfA1 LYS 33 HB3 -0.03 0.13 0.15 -0.04 1.79 1.99 2bwfA1 LYS 33 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.34 2bwfA1 LYS 33 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 2bwfA1 LYS 33 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2bwfA1 LYS 33 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2bwfA1 LYS 33 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2bwfA1 LYS 33 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2bwfA1 ALA 34 H -0.11 0.35 -0.28 -0.55 8.40 7.82 2bwfA1 ALA 34 HA -0.02 0.06 0.64 -0.75 4.34 4.27 2bwfA1 ALA 34 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.43 2bwfA1 ASN 35 H -0.29 0.29 -0.04 -0.55 8.53 7.95 2bwfA1 ASN 35 HA -0.25 0.25 1.02 -0.75 4.76 5.02 2bwfA1 ASN 35 HB2 -1.15 -0.03 0.07 -0.04 2.88 1.73 2bwfA1 ASN 35 HB3 -2.01 -0.01 -0.22 -0.04 2.79 0.51 2bwfA1 ASN 35 HD21 -0.88 -0.03 -0.17 -0.04 7.03 5.91 2bwfA1 ASN 35 HD22 -2.93 -0.01 -0.15 -0.04 7.74 4.61 2bwfA1 GLY 36 H -0.18 0.55 0.11 -0.55 8.43 8.36 2bwfA1 GLY 36 HA2 -0.10 0.07 0.32 -0.51 4.01 3.79 2bwfA1 GLY 36 HA3 -0.09 0.05 0.38 -0.51 4.01 3.84 2bwfA1 ILE 37 H -0.26 0.04 -0.51 -0.55 8.25 6.97 2bwfA1 ILE 37 HA -0.10 0.12 0.50 -0.75 4.18 3.94 2bwfA1 ILE 37 HB -0.26 -0.06 -0.09 -0.04 1.89 1.44 2bwfA1 ILE 37 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.28 2bwfA1 ILE 37 HG13 -0.25 0.11 -0.16 -0.04 1.21 0.86 2bwfA1 ILE 37 HG23 -0.10 0.03 -0.24 -0.04 0.93 0.58 2bwfA1 ILE 37 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.48 2bwfA1 PRO 38 HA -0.07 0.04 0.34 -0.51 4.44 4.25 2bwfA1 PRO 38 HB2 -0.04 -0.10 0.01 -0.04 2.28 2.10 2bwfA1 PRO 38 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2bwfA1 PRO 38 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 2bwfA1 PRO 38 HG3 -0.04 0.10 0.10 -0.04 2.03 2.15 2bwfA1 PRO 38 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 2bwfA1 PRO 38 HD3 -0.06 0.31 0.31 -0.04 3.65 4.18 2bwfA1 VAL 39 H -0.06 0.14 0.14 -0.55 8.24 7.91 2bwfA1 VAL 39 HA -0.08 0.13 0.35 -0.75 4.13 3.77 2bwfA1 VAL 39 HB -0.04 -0.06 0.12 -0.04 2.12 2.11 2bwfA1 VAL 39 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2bwfA1 VAL 39 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 2bwfA1 ALA 40 H -0.04 0.03 -0.22 -0.55 8.40 7.63 2bwfA1 ALA 40 HA -0.02 0.08 0.27 -0.75 4.34 3.92 2bwfA1 ALA 40 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.38 2bwfA1 ASN 41 H -0.04 0.31 -0.56 -0.55 8.53 7.69 2bwfA1 ASN 41 HA -0.02 0.32 0.70 -0.75 4.76 5.00 2bwfA1 ASN 41 HB2 -0.05 0.08 -0.01 -0.04 2.88 2.86 2bwfA1 ASN 41 HB3 -0.03 -0.13 0.15 -0.04 2.79 2.74 2bwfA1 ASN 41 HD21 -0.02 -0.11 -0.01 -0.04 7.03 6.85 2bwfA1 ASN 41 HD22 -0.02 0.54 0.14 -0.04 7.74 8.36 2bwfA1 GLN 42 H -0.05 0.47 -0.24 -0.55 8.47 8.11 2bwfA1 GLN 42 HA -0.05 0.10 0.71 -0.75 4.36 4.37 2bwfA1 GLN 42 HB2 -0.09 0.06 0.13 -0.04 2.15 2.22 2bwfA1 GLN 42 HB3 -0.11 -0.08 -0.15 -0.04 2.02 1.64 2bwfA1 GLN 42 HG2 -0.14 -0.04 -0.22 -0.04 2.40 1.97 2bwfA1 GLN 42 HG3 -0.11 0.21 -0.24 -0.04 2.39 2.21 2bwfA1 GLN 42 HE21 -0.17 0.06 -0.02 -0.04 6.97 6.80 2bwfA1 GLN 42 HE22 -0.15 0.37 -0.34 -0.04 7.69 7.53 2bwfA1 ARG 43 H -0.02 0.67 0.28 -0.55 8.46 8.84 2bwfA1 ARG 43 HA -0.02 0.12 0.80 -0.75 4.34 4.49 2bwfA1 ARG 43 HB2 -0.00 0.04 0.01 -0.04 1.90 1.90 2bwfA1 ARG 43 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 2bwfA1 ARG 43 HG2 0.01 -0.01 -0.33 -0.04 1.67 1.29 2bwfA1 ARG 43 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 2bwfA1 ARG 43 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 2bwfA1 ARG 43 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 2bwfA1 LEU 44 H -0.02 0.21 0.12 -0.55 8.37 8.13 2bwfA1 LEU 44 HA 0.01 0.42 1.04 -0.75 4.35 5.07 2bwfA1 LEU 44 HB2 -0.04 -0.07 0.06 -0.04 1.64 1.55 2bwfA1 LEU 44 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 2bwfA1 LEU 44 HG -0.12 0.01 -0.24 -0.04 1.64 1.25 2bwfA1 LEU 44 HD13 -0.38 -0.01 -0.15 -0.04 0.93 0.34 2bwfA1 LEU 44 HD23 -0.15 0.02 -0.23 -0.04 0.89 0.50 2bwfA1 ILE 45 H 0.10 0.67 0.32 -0.55 8.25 8.79 2bwfA1 ILE 45 HA 0.04 0.39 0.96 -0.75 4.18 4.81 2bwfA1 ILE 45 HB 0.12 -0.05 0.01 -0.04 1.89 1.93 2bwfA1 ILE 45 HG12 0.01 0.00 -0.26 -0.04 1.49 1.21 2bwfA1 ILE 45 HG13 0.03 0.08 -0.60 -0.04 1.21 0.68 2bwfA1 ILE 45 HG23 0.03 -0.03 -0.38 -0.04 0.93 0.51 2bwfA1 ILE 45 HD13 0.04 0.03 -0.28 -0.04 0.88 0.64 2bwfA1 TYR 46 H 0.09 0.71 0.26 -0.55 8.29 8.80 2bwfA1 TYR 46 HA 0.09 0.12 0.85 -0.75 4.56 4.87 2bwfA1 TYR 46 HB2 0.04 -0.01 -0.06 -0.04 3.06 2.99 2bwfA1 TYR 46 HB3 -0.06 0.03 0.04 -0.04 2.98 2.95 2bwfA1 TYR 46 HD2 0.10 0.13 0.03 -0.04 7.15 7.37 2bwfA1 TYR 46 HE2 0.16 0.10 -0.01 -0.04 6.85 7.05 2bwfA1 SER 47 H -0.57 0.20 0.16 -0.55 8.46 7.70 2bwfA1 SER 47 HA -0.23 0.03 0.35 -0.75 4.49 3.89 2bwfA1 SER 47 HB2 -0.50 0.02 -0.02 -0.04 3.95 3.41 2bwfA1 SER 47 HB3 -0.01 0.11 0.14 -0.04 3.93 4.14 2bwfA1 GLY 48 H -0.03 0.02 -0.36 -0.55 8.43 7.51 2bwfA1 GLY 48 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.65 2bwfA1 GLY 48 HA3 -0.01 0.10 0.33 -0.51 4.01 3.92 2bwfA1 LYS 49 H 0.03 0.43 -0.35 -0.55 8.42 7.98 2bwfA1 LYS 49 HA 0.04 0.13 0.81 -0.75 4.32 4.55 2bwfA1 LYS 49 HB2 0.09 0.09 0.03 -0.04 1.87 2.04 2bwfA1 LYS 49 HB3 0.11 0.04 -0.08 -0.04 1.79 1.81 2bwfA1 LYS 49 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.37 2bwfA1 LYS 49 HG3 0.08 0.20 -0.10 -0.04 1.46 1.60 2bwfA1 LYS 49 HD2 0.25 -0.02 -0.03 -0.04 1.69 1.84 2bwfA1 LYS 49 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 2bwfA1 LYS 49 HE2 0.11 -0.05 0.00 -0.04 2.99 3.02 2bwfA1 LYS 49 HE3 0.12 0.09 0.02 -0.04 2.99 3.19 2bwfA1 ILE 50 H 0.03 0.13 0.15 -0.55 8.25 8.01 2bwfA1 ILE 50 HA -0.00 0.28 0.77 -0.75 4.18 4.48 2bwfA1 ILE 50 HB 0.02 -0.06 0.12 -0.04 1.89 1.94 2bwfA1 ILE 50 HG12 0.01 0.04 -0.06 -0.04 1.49 1.43 2bwfA1 ILE 50 HG13 0.01 -0.05 0.00 -0.04 1.21 1.14 2bwfA1 ILE 50 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 2bwfA1 ILE 50 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 2bwfA1 LEU 51 H -0.06 0.59 0.30 -0.55 8.37 8.66 2bwfA1 LEU 51 HA -0.32 0.05 0.49 -0.75 4.35 3.81 2bwfA1 LEU 51 HB2 -0.06 -0.04 0.03 -0.04 1.64 1.52 2bwfA1 LEU 51 HB3 -0.18 -0.02 -0.07 -0.04 1.64 1.33 2bwfA1 LEU 51 HG -0.10 0.07 -0.23 -0.04 1.64 1.34 2bwfA1 LEU 51 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 2bwfA1 LEU 51 HD23 -0.90 0.00 -0.15 -0.04 0.89 -0.20 2bwfA1 LYS 52 H 0.27 0.15 0.17 -0.55 8.42 8.46 2bwfA1 LYS 52 HA 0.07 0.20 0.72 -0.75 4.32 4.55 2bwfA1 LYS 52 HB2 0.17 -0.02 0.12 -0.04 1.87 2.10 2bwfA1 LYS 52 HB3 0.08 -0.09 0.01 -0.04 1.79 1.75 2bwfA1 LYS 52 HG2 0.07 0.06 -0.08 -0.04 1.46 1.47 2bwfA1 LYS 52 HG3 0.13 0.12 -0.00 -0.04 1.46 1.67 2bwfA1 LYS 52 HD2 0.06 -0.07 -0.01 -0.04 1.69 1.64 2bwfA1 LYS 52 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2bwfA1 LYS 52 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 2bwfA1 LYS 52 HE3 0.05 0.00 -0.00 -0.04 2.99 2.99 2bwfA1 ASP 53 H 0.05 0.24 0.17 -0.55 8.40 8.31 2bwfA1 ASP 53 HA 0.06 0.00 0.12 -0.75 4.63 4.06 2bwfA1 ASP 53 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2bwfA1 ASP 53 HB3 0.03 -0.04 0.04 -0.04 2.70 2.68 2bwfA1 ASP 54 H 0.05 0.09 -0.25 -0.55 8.40 7.74 2bwfA1 ASP 54 HA 0.03 0.14 0.79 -0.75 4.63 4.83 2bwfA1 ASP 54 HB2 0.01 0.04 0.17 -0.04 2.71 2.88 2bwfA1 ASP 54 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2bwfA1 GLN 55 H 0.09 0.43 -0.13 -0.55 8.47 8.31 2bwfA1 GLN 55 HA -0.02 0.15 0.85 -0.75 4.36 4.59 2bwfA1 GLN 55 HB2 0.22 0.08 0.11 -0.04 2.15 2.52 2bwfA1 GLN 55 HB3 -0.17 0.05 0.07 -0.04 2.02 1.93 2bwfA1 GLN 55 HG2 0.05 -0.14 -0.10 -0.04 2.40 2.17 2bwfA1 GLN 55 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 2bwfA1 GLN 55 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.90 2bwfA1 GLN 55 HE22 0.00 -0.08 -0.19 -0.04 7.69 7.37 2bwfA1 THR 56 H -0.07 0.11 0.13 -0.55 8.28 7.90 2bwfA1 THR 56 HA 0.01 0.22 0.75 -0.75 4.39 4.62 2bwfA1 THR 56 HB -0.04 0.18 0.03 -0.04 4.32 4.45 2bwfA1 THR 56 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 2bwfA1 VAL 57 H -0.05 0.67 0.16 -0.55 8.24 8.47 2bwfA1 VAL 57 HA -0.01 0.03 0.33 -0.75 4.13 3.73 2bwfA1 VAL 57 HB -0.18 0.12 0.12 -0.04 2.12 2.14 2bwfA1 VAL 57 HG13 -0.37 -0.00 -0.21 -0.04 0.97 0.35 2bwfA1 VAL 57 HG23 -0.39 0.03 -0.13 -0.04 0.95 0.42 2bwfA1 GLU 58 H -0.09 0.59 0.04 -0.55 8.60 8.59 2bwfA1 GLU 58 HA -0.09 0.09 0.37 -0.75 4.29 3.91 2bwfA1 GLU 58 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 2bwfA1 GLU 58 HB3 -0.07 -0.02 -0.05 -0.04 1.99 1.81 2bwfA1 GLU 58 HG2 -0.04 0.02 -0.21 -0.04 2.34 2.07 2bwfA1 GLU 58 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 2bwfA1 SER 59 H -0.15 0.13 -0.47 -0.55 8.46 7.42 2bwfA1 SER 59 HA -0.29 0.07 0.33 -0.75 4.49 3.85 2bwfA1 SER 59 HB2 -0.29 0.02 0.11 -0.04 3.95 3.75 2bwfA1 SER 59 HB3 -0.19 -0.13 0.11 -0.04 3.93 3.67 2bwfA1 TYR 60 H -0.12 0.37 -0.46 -0.55 8.29 7.53 2bwfA1 TYR 60 HA -0.12 0.16 0.72 -0.75 4.56 4.56 2bwfA1 TYR 60 HB2 -0.11 0.10 0.03 -0.04 3.06 3.05 2bwfA1 TYR 60 HB3 0.11 -0.03 0.05 -0.04 2.98 3.07 2bwfA1 TYR 60 HD2 0.03 0.09 -0.05 -0.04 7.15 7.18 2bwfA1 TYR 60 HE2 0.04 0.02 -0.09 -0.04 6.85 6.77 2bwfA1 HIS 61 H -0.24 0.45 -0.33 -0.55 8.41 7.75 2bwfA1 HIS 61 HA 0.01 0.06 0.25 -0.75 4.63 4.20 2bwfA1 HIS 61 HB2 0.18 0.14 -0.03 -0.04 3.26 3.50 2bwfA1 HIS 61 HB3 0.08 -0.07 0.11 -0.04 3.20 3.28 2bwfA1 HIS 61 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2bwfA1 HIS 61 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 2bwfA1 ILE 62 H -0.10 0.14 -0.30 -0.55 8.25 7.43 2bwfA1 ILE 62 HA -0.24 0.04 0.47 -0.75 4.18 3.70 2bwfA1 ILE 62 HB -0.28 -0.03 -0.06 -0.04 1.89 1.48 2bwfA1 ILE 62 HG12 -1.78 0.01 -0.10 -0.04 1.49 -0.42 2bwfA1 ILE 62 HG13 -0.59 0.04 -0.21 -0.04 1.21 0.41 2bwfA1 ILE 62 HG23 -0.25 -0.00 -0.24 -0.04 0.93 0.39 2bwfA1 ILE 62 HD13 -0.27 -0.01 -0.09 -0.04 0.88 0.47 2bwfA1 GLN 63 H -0.42 0.12 0.16 -0.55 8.47 7.79 2bwfA1 GLN 63 HA -0.19 0.15 0.74 -0.75 4.36 4.31 2bwfA1 GLN 63 HB2 -1.19 0.00 0.02 -0.04 2.15 0.94 2bwfA1 GLN 63 HB3 -0.27 -0.02 0.10 -0.04 2.02 1.78 2bwfA1 GLN 63 HG2 -0.07 0.20 -0.00 -0.04 2.40 2.48 2bwfA1 GLN 63 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 2bwfA1 GLN 63 HE21 0.04 -0.07 -0.12 -0.04 6.97 6.78 2bwfA1 GLN 63 HE22 0.09 0.28 -0.11 -0.04 7.69 7.90 2bwfA1 ASP 64 H -0.13 0.13 0.15 -0.55 8.40 8.00 2bwfA1 ASP 64 HA -0.06 -0.05 0.50 -0.75 4.63 4.26 2bwfA1 ASP 64 HB2 -0.05 0.03 0.24 -0.04 2.71 2.88 2bwfA1 ASP 64 HB3 -0.04 0.02 0.18 -0.04 2.70 2.83 2bwfA1 GLY 65 H 0.02 0.63 0.43 -0.55 8.43 8.97 2bwfA1 GLY 65 HA2 0.19 0.01 0.43 -0.51 4.01 4.13 2bwfA1 GLY 65 HA3 0.14 0.03 0.58 -0.51 4.01 4.24 2bwfA1 HIS 66 H 0.13 0.45 -0.13 -0.55 8.41 8.32 2bwfA1 HIS 66 HA 0.11 0.10 0.68 -0.75 4.63 4.77 2bwfA1 HIS 66 HB2 0.05 0.06 0.09 -0.04 3.26 3.43 2bwfA1 HIS 66 HB3 0.25 -0.00 0.15 -0.04 3.20 3.56 2bwfA1 HIS 66 HD2 0.08 0.06 -0.27 -0.04 6.97 6.79 2bwfA1 HIS 66 HE1 0.15 0.06 0.05 -0.04 7.75 7.97 2bwfA1 SER 67 H 0.18 0.15 0.23 -0.55 8.46 8.47 2bwfA1 SER 67 HA 0.17 0.34 1.12 -0.75 4.49 5.37 2bwfA1 SER 67 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.77 2bwfA1 SER 67 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 2bwfA1 VAL 68 H 0.11 0.76 0.40 -0.55 8.24 8.96 2bwfA1 VAL 68 HA 0.18 0.16 0.92 -0.75 4.13 4.64 2bwfA1 VAL 68 HB 0.20 -0.00 0.03 -0.04 2.12 2.31 2bwfA1 VAL 68 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 2bwfA1 VAL 68 HG23 0.20 -0.02 -0.24 -0.04 0.95 0.85 2bwfA1 HIS 69 H 0.14 0.57 0.36 -0.55 8.41 8.94 2bwfA1 HIS 69 HA 0.09 0.21 0.96 -0.75 4.63 5.14 2bwfA1 HIS 69 HB2 0.05 -0.05 0.18 -0.04 3.26 3.40 2bwfA1 HIS 69 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 2bwfA1 HIS 69 HD2 0.03 0.03 -0.02 -0.04 6.97 6.97 2bwfA1 HIS 69 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2bwfA1 LEU 70 H 0.18 0.76 0.38 -0.55 8.37 9.15 2bwfA1 LEU 70 HA 0.05 0.28 0.98 -0.75 4.35 4.91 2bwfA1 LEU 70 HB2 0.04 -0.04 -0.15 -0.04 1.64 1.46 2bwfA1 LEU 70 HB3 0.21 0.01 -0.07 -0.04 1.64 1.74 2bwfA1 LEU 70 HG 0.05 -0.04 -0.45 -0.04 1.64 1.16 2bwfA1 LEU 70 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.70 2bwfA1 LEU 70 HD23 -0.14 -0.01 -0.20 -0.04 0.89 0.50 2bwfA1 VAL 71 H 0.03 0.75 0.29 -0.55 8.24 8.76 2bwfA1 VAL 71 HA 0.05 0.08 0.85 -0.75 4.13 4.35 2bwfA1 VAL 71 HB 0.02 0.00 0.09 -0.04 2.12 2.19 2bwfA1 VAL 71 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2bwfA1 VAL 71 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 2bwfA1 LYS 72 H 0.03 0.10 0.09 -0.55 8.42 8.09 2bwfA1 LYS 72 HA -0.01 0.31 0.74 -0.75 4.32 4.60 2bwfA1 LYS 72 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 2bwfA1 LYS 72 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 2bwfA1 LYS 72 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.41 2bwfA1 LYS 72 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.39 2bwfA1 LYS 72 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2bwfA1 LYS 72 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 2bwfA1 LYS 72 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 2bwfA1 LYS 72 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2bwfA1 SER 73 H -0.01 0.70 0.34 -0.55 8.46 8.94 2bwfA1 SER 73 HA -0.00 0.06 0.80 -0.75 4.49 4.60 2bwfA1 SER 73 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 2bwfA1 SER 73 HB3 0.00 -0.03 -0.20 -0.04 3.93 3.67 2bwfA1 GLN 74 H -0.00 0.07 0.12 -0.55 8.47 8.11 2bwfA1 GLN 74 HA -0.01 0.11 0.56 -0.75 4.36 4.26 2bwfA1 GLN 74 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 2bwfA1 GLN 74 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 2bwfA1 GLN 74 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 2bwfA1 GLN 74 HG3 -0.00 -0.00 0.02 -0.04 2.39 2.37 2bwfA1 GLN 74 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2bwfA1 GLN 74 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 2bwfA1 PRO 75 HA -0.01 0.33 0.27 -0.51 4.44 4.52 2bwfA1 PRO 75 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 2bwfA1 PRO 75 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2bwfA1 PRO 75 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 2bwfA1 PRO 75 HG3 -0.01 0.04 -0.12 -0.04 2.03 1.89 2bwfA1 PRO 75 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 2bwfA1 PRO 75 HD3 -0.01 0.11 0.20 -0.04 3.65 3.92