============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 -19.805 -11.247 -0.275 -99.200 -91.000 PHE 41 1.000 3.320 1.902 -6.900 -99.200 -91.000 HIS 54 0.900 0.397 -1.570 10.790 -99.200 -91.000 TRP 63 1.040 2.079 5.698 2.871 -99.200 -91.000 TRP6 63 1.020 4.039 6.335 1.746 -99.200 -91.000 HIS 67 0.900 2.790 9.283 2.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daiA17 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.65 2daiA17 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.60 2daiA17 SER 2 H 0.00 0.26 0.16 -0.55 8.46 8.34 2daiA17 SER 2 HA 0.00 0.11 0.48 -0.75 4.49 4.32 2daiA17 SER 2 HB2 0.00 0.22 -0.11 -0.04 3.95 4.02 2daiA17 SER 2 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.74 2daiA17 SER 3 H 0.00 0.19 -0.00 -0.55 8.46 8.10 2daiA17 SER 3 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 2daiA17 SER 3 HB2 0.00 0.08 -0.37 -0.04 3.95 3.62 2daiA17 SER 3 HB3 0.00 0.01 0.06 -0.04 3.93 3.95 2daiA17 GLY 4 H 0.00 0.08 -0.00 -0.55 8.43 7.96 2daiA17 GLY 4 HA2 0.00 0.18 0.68 -0.51 4.01 4.37 2daiA17 GLY 4 HA3 0.00 -0.03 0.35 -0.51 4.01 3.83 2daiA17 SER 5 H 0.00 0.05 0.10 -0.55 8.46 8.07 2daiA17 SER 5 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 2daiA17 SER 5 HB2 0.00 0.25 -0.06 -0.04 3.95 4.11 2daiA17 SER 5 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 2daiA17 SER 6 H 0.00 0.21 0.15 -0.55 8.46 8.28 2daiA17 SER 6 HA 0.00 0.07 0.43 -0.75 4.49 4.23 2daiA17 SER 6 HB2 0.00 -0.03 -0.51 -0.04 3.95 3.37 2daiA17 SER 6 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.76 2daiA17 GLY 7 H 0.00 0.28 0.21 -0.55 8.43 8.38 2daiA17 GLY 7 HA2 0.00 0.17 0.67 -0.51 4.01 4.35 2daiA17 GLY 7 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 2daiA17 ASP 8 H 0.01 0.20 0.03 -0.55 8.40 8.09 2daiA17 ASP 8 HA 0.01 0.02 0.41 -0.75 4.63 4.31 2daiA17 ASP 8 HB2 0.01 -0.05 -0.26 -0.04 2.71 2.36 2daiA17 ASP 8 HB3 0.01 0.00 -0.02 -0.04 2.70 2.64 2daiA17 ALA 9 H 0.01 0.18 -0.02 -0.55 8.40 8.02 2daiA17 ALA 9 HA 0.01 0.10 0.48 -0.75 4.34 4.18 2daiA17 ALA 9 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2daiA17 VAL 10 H 0.01 0.32 0.13 -0.55 8.24 8.14 2daiA17 VAL 10 HA 0.00 0.10 0.86 -0.75 4.13 4.33 2daiA17 VAL 10 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2daiA17 VAL 10 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.86 2daiA17 VAL 10 HG23 0.00 -0.03 -0.20 -0.04 0.95 0.68 2daiA17 GLU 11 H -0.00 0.09 0.07 -0.55 8.60 8.22 2daiA17 GLU 11 HA -0.01 0.01 0.39 -0.75 4.29 3.92 2daiA17 GLU 11 HB2 0.01 0.17 -0.27 -0.04 2.09 1.96 2daiA17 GLU 11 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2daiA17 GLU 11 HG2 -0.02 0.01 0.04 -0.04 2.34 2.32 2daiA17 GLU 11 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 2daiA17 LEU 12 H -0.03 0.20 0.09 -0.55 8.37 8.09 2daiA17 LEU 12 HA 0.06 0.04 0.45 -0.75 4.35 4.15 2daiA17 LEU 12 HB2 0.02 0.25 -0.03 -0.04 1.64 1.84 2daiA17 LEU 12 HB3 0.01 -0.08 -0.16 -0.04 1.64 1.37 2daiA17 LEU 12 HG 0.06 0.19 -0.05 -0.04 1.64 1.80 2daiA17 LEU 12 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 2daiA17 LEU 12 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2daiA17 PHE 13 H 0.20 0.13 0.14 -0.55 8.34 8.26 2daiA17 PHE 13 HA 0.00 0.14 0.69 -0.75 4.62 4.70 2daiA17 PHE 13 HB2 0.00 -0.00 0.12 -0.04 3.15 3.23 2daiA17 PHE 13 HB3 0.00 0.01 -0.06 -0.04 3.06 2.97 2daiA17 PHE 13 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.14 2daiA17 PHE 13 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2daiA17 PHE 13 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 2daiA17 LYS 14 H 0.24 0.17 0.04 -0.55 8.42 8.31 2daiA17 LYS 14 HA 0.11 0.14 0.73 -0.75 4.32 4.55 2daiA17 LYS 14 HB2 0.02 -0.00 -0.19 -0.04 1.87 1.66 2daiA17 LYS 14 HB3 0.04 -0.02 0.12 -0.04 1.79 1.88 2daiA17 LYS 14 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.43 2daiA17 LYS 14 HG3 0.05 0.09 0.10 -0.04 1.46 1.66 2daiA17 LYS 14 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2daiA17 LYS 14 HD3 0.01 0.01 -0.11 -0.04 1.68 1.56 2daiA17 LYS 14 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2daiA17 LYS 14 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2daiA17 LYS 15 H 0.11 0.17 0.03 -0.55 8.42 8.17 2daiA17 LYS 15 HA 0.10 0.19 0.90 -0.75 4.32 4.75 2daiA17 LYS 15 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2daiA17 LYS 15 HB3 0.02 0.13 0.08 -0.04 1.79 1.98 2daiA17 LYS 15 HG2 0.08 -0.01 0.11 -0.04 1.46 1.60 2daiA17 LYS 15 HG3 0.17 -0.04 -0.07 -0.04 1.46 1.48 2daiA17 LYS 15 HD2 -0.12 0.00 0.00 -0.04 1.69 1.53 2daiA17 LYS 15 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 2daiA17 LYS 15 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 2daiA17 LYS 15 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2daiA17 ALA 16 H 0.03 0.09 0.14 -0.55 8.40 8.11 2daiA17 ALA 16 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2daiA17 ALA 16 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2daiA17 ASN 17 H 0.01 -0.02 0.18 -0.55 8.53 8.15 2daiA17 ASN 17 HA 0.01 0.26 0.86 -0.75 4.76 5.14 2daiA17 ASN 17 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 2daiA17 ASN 17 HB3 0.01 -0.15 0.09 -0.04 2.79 2.70 2daiA17 ASN 17 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2daiA17 ASN 17 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2daiA17 ALA 18 H 0.01 -0.01 0.13 -0.55 8.40 7.98 2daiA17 ALA 18 HA 0.00 -0.04 0.41 -0.75 4.34 3.96 2daiA17 ALA 18 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31 2daiA17 MET 19 H 0.00 0.02 0.09 -0.55 8.47 8.03 2daiA17 MET 19 HA 0.00 0.14 0.52 -0.75 4.52 4.42 2daiA17 MET 19 HB2 0.00 0.14 -0.39 -0.04 2.15 1.87 2daiA17 MET 19 HB3 0.00 -0.02 -0.05 -0.04 2.03 1.92 2daiA17 MET 19 HG2 0.01 -0.04 0.08 -0.04 2.63 2.63 2daiA17 MET 19 HG3 0.00 0.06 0.22 -0.04 2.56 2.80 2daiA17 MET 19 HE3 0.00 0.02 0.05 -0.04 2.10 2.13 2daiA17 LEU 20 H -0.00 0.07 0.04 -0.55 8.37 7.93 2daiA17 LEU 20 HA -0.01 0.16 0.58 -0.75 4.35 4.33 2daiA17 LEU 20 HB2 -0.01 -0.14 -0.13 -0.04 1.64 1.32 2daiA17 LEU 20 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.57 2daiA17 LEU 20 HG -0.01 0.14 0.23 -0.04 1.64 1.96 2daiA17 LEU 20 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.75 2daiA17 LEU 20 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2daiA17 ASP 21 H -0.00 0.30 0.05 -0.55 8.40 8.20 2daiA17 ASP 21 HA -0.00 0.13 1.05 -0.75 4.63 5.06 2daiA17 ASP 21 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 2daiA17 ASP 21 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2daiA17 GLU 22 H -0.00 0.07 0.05 -0.55 8.60 8.17 2daiA17 GLU 22 HA -0.00 -0.03 0.35 -0.75 4.29 3.85 2daiA17 GLU 22 HB2 -0.00 -0.09 -0.20 -0.04 2.09 1.76 2daiA17 GLU 22 HB3 -0.00 0.26 0.04 -0.04 1.99 2.24 2daiA17 GLU 22 HG2 -0.00 -0.04 0.15 -0.04 2.34 2.40 2daiA17 GLU 22 HG3 -0.00 -0.04 0.12 -0.04 2.34 2.38 2daiA17 ASP 23 H -0.00 0.02 0.14 -0.55 8.40 8.01 2daiA17 ASP 23 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 2daiA17 ASP 23 HB2 -0.00 -0.07 0.18 -0.04 2.71 2.77 2daiA17 ASP 23 HB3 -0.01 0.19 -0.01 -0.04 2.70 2.84 2daiA17 GLU 24 H -0.01 -0.01 0.15 -0.55 8.60 8.18 2daiA17 GLU 24 HA -0.01 0.11 0.36 -0.75 4.29 4.00 2daiA17 GLU 24 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2daiA17 GLU 24 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2daiA17 GLU 24 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2daiA17 GLU 24 HG3 -0.01 -0.04 -0.28 -0.04 2.34 1.97 2daiA17 ASP 25 H -0.01 0.20 0.16 -0.55 8.40 8.20 2daiA17 ASP 25 HA -0.01 0.15 1.01 -0.75 4.63 5.03 2daiA17 ASP 25 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 2daiA17 ASP 25 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2daiA17 GLU 26 H -0.01 0.06 0.12 -0.55 8.60 8.22 2daiA17 GLU 26 HA -0.01 -0.02 0.33 -0.75 4.29 3.84 2daiA17 GLU 26 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 2daiA17 GLU 26 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.93 2daiA17 GLU 26 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 2daiA17 GLU 26 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2daiA17 ARG 27 H -0.01 -0.01 0.14 -0.55 8.46 8.03 2daiA17 ARG 27 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 2daiA17 ARG 27 HB2 -0.01 -0.06 -0.43 -0.04 1.90 1.35 2daiA17 ARG 27 HB3 -0.02 0.17 0.05 -0.04 1.80 1.96 2daiA17 ARG 27 HG2 -0.02 -0.06 0.13 -0.04 1.67 1.67 2daiA17 ARG 27 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2daiA17 ARG 27 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.19 2daiA17 ARG 27 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 2daiA17 VAL 28 H -0.03 0.02 0.12 -0.55 8.24 7.80 2daiA17 VAL 28 HA -0.04 0.04 0.33 -0.75 4.13 3.70 2daiA17 VAL 28 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 2daiA17 VAL 28 HG13 -0.06 0.03 0.06 -0.04 0.97 0.96 2daiA17 VAL 28 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 2daiA17 ASP 29 H -0.03 0.08 0.16 -0.55 8.40 8.06 2daiA17 ASP 29 HA -0.02 0.26 0.68 -0.75 4.63 4.80 2daiA17 ASP 29 HB2 -0.02 0.12 0.17 -0.04 2.71 2.94 2daiA17 ASP 29 HB3 -0.02 -0.20 0.01 -0.04 2.70 2.45 2daiA17 GLU 30 H -0.01 0.19 0.19 -0.55 8.60 8.42 2daiA17 GLU 30 HA -0.01 0.18 0.63 -0.75 4.29 4.34 2daiA17 GLU 30 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 2daiA17 GLU 30 HB3 -0.01 0.11 0.06 -0.04 1.99 2.11 2daiA17 GLU 30 HG2 -0.01 -0.13 0.16 -0.04 2.34 2.33 2daiA17 GLU 30 HG3 -0.00 0.04 -0.16 -0.04 2.34 2.17 2daiA17 ALA 31 H -0.01 0.12 0.08 -0.55 8.40 8.05 2daiA17 ALA 31 HA -0.00 0.11 0.33 -0.75 4.34 4.03 2daiA17 ALA 31 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2daiA17 ALA 32 H -0.01 0.05 -0.36 -0.55 8.40 7.54 2daiA17 ALA 32 HA 0.00 0.08 0.37 -0.75 4.34 4.03 2daiA17 ALA 32 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.30 2daiA17 LEU 33 H -0.01 0.26 -0.28 -0.55 8.37 7.79 2daiA17 LEU 33 HA -0.01 -0.02 0.26 -0.75 4.35 3.83 2daiA17 LEU 33 HB2 -0.02 0.14 0.13 -0.04 1.64 1.84 2daiA17 LEU 33 HB3 -0.01 0.06 0.18 -0.04 1.64 1.83 2daiA17 LEU 33 HG 0.00 -0.00 -0.20 -0.04 1.64 1.40 2daiA17 LEU 33 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2daiA17 LEU 33 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2daiA17 ARG 34 H 0.00 0.72 -0.40 -0.55 8.46 8.24 2daiA17 ARG 34 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 2daiA17 ARG 34 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 2daiA17 ARG 34 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 2daiA17 ARG 34 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.59 2daiA17 ARG 34 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 2daiA17 ARG 34 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2daiA17 ARG 34 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.05 2daiA17 GLN 35 H 0.02 0.41 -0.11 -0.55 8.47 8.24 2daiA17 GLN 35 HA 0.02 0.01 0.36 -0.75 4.36 4.00 2daiA17 GLN 35 HB2 0.02 0.08 0.23 -0.04 2.15 2.44 2daiA17 GLN 35 HB3 0.03 -0.05 0.03 -0.04 2.02 1.98 2daiA17 GLN 35 HG2 0.01 0.01 0.09 -0.04 2.40 2.47 2daiA17 GLN 35 HG3 0.01 -0.08 0.08 -0.04 2.39 2.37 2daiA17 GLN 35 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2daiA17 GLN 35 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2daiA17 LEU 36 H 0.05 0.36 -0.08 -0.55 8.37 8.16 2daiA17 LEU 36 HA 0.20 0.02 0.41 -0.75 4.35 4.23 2daiA17 LEU 36 HB2 0.06 0.08 0.15 -0.04 1.64 1.88 2daiA17 LEU 36 HB3 0.17 -0.05 -0.00 -0.04 1.64 1.71 2daiA17 LEU 36 HG 0.03 -0.01 0.06 -0.04 1.64 1.68 2daiA17 LEU 36 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.79 2daiA17 LEU 36 HD23 0.02 0.05 -0.02 -0.04 0.89 0.89 2daiA17 THR 37 H 0.07 0.65 0.02 -0.55 8.28 8.47 2daiA17 THR 37 HA 0.08 0.21 0.44 -0.75 4.39 4.37 2daiA17 THR 37 HB 0.03 -0.09 0.04 -0.04 4.32 4.27 2daiA17 THR 37 HG23 0.04 -0.08 -0.11 -0.04 1.22 1.03 2daiA17 GLU 38 H 0.04 0.38 -0.77 -0.55 8.60 7.70 2daiA17 GLU 38 HA 0.01 -0.03 0.51 -0.75 4.29 4.02 2daiA17 GLU 38 HB2 0.02 0.13 0.25 -0.04 2.09 2.46 2daiA17 GLU 38 HB3 0.01 -0.12 0.03 -0.04 1.99 1.87 2daiA17 GLU 38 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 2daiA17 GLU 38 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.17 2daiA17 MET 39 H 0.05 0.55 -0.01 -0.55 8.47 8.51 2daiA17 MET 39 HA -0.02 0.03 0.62 -0.75 4.52 4.39 2daiA17 MET 39 HB2 0.12 0.11 0.33 -0.04 2.15 2.66 2daiA17 MET 39 HB3 -0.05 -0.07 0.02 -0.04 2.03 1.89 2daiA17 MET 39 HG2 0.03 0.00 -0.01 -0.04 2.63 2.62 2daiA17 MET 39 HG3 0.09 -0.05 -0.03 -0.04 2.56 2.53 2daiA17 MET 39 HE3 0.18 -0.01 -0.02 -0.04 2.10 2.21 2daiA17 GLY 40 H -0.16 0.22 0.08 -0.55 8.43 8.02 2daiA17 GLY 40 HA2 -0.16 0.08 0.26 -0.51 4.01 3.69 2daiA17 GLY 40 HA3 -0.34 0.04 0.46 -0.51 4.01 3.66 2daiA17 PHE 41 H 0.02 0.35 0.10 -0.55 8.34 8.26 2daiA17 PHE 41 HA 0.03 0.21 0.78 -0.75 4.62 4.89 2daiA17 PHE 41 HB2 0.02 -0.07 -0.18 -0.04 3.15 2.88 2daiA17 PHE 41 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.01 2daiA17 PHE 41 HD2 0.04 -0.02 0.01 -0.04 7.28 7.26 2daiA17 PHE 41 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2daiA17 PHE 41 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.23 2daiA17 PRO 42 HA 0.07 0.20 0.54 -0.51 4.44 4.73 2daiA17 PRO 42 HB2 0.06 -0.16 0.06 -0.04 2.28 2.19 2daiA17 PRO 42 HB3 0.06 0.13 0.11 -0.04 2.02 2.28 2daiA17 PRO 42 HG2 0.10 -0.10 0.06 -0.04 2.03 2.05 2daiA17 PRO 42 HG3 0.10 0.16 0.07 -0.04 2.03 2.32 2daiA17 PRO 42 HD2 0.26 0.06 0.20 -0.04 3.68 4.15 2daiA17 PRO 42 HD3 0.22 0.28 0.20 -0.04 3.65 4.31 2daiA17 GLU 43 H 0.03 0.18 0.16 -0.55 8.60 8.42 2daiA17 GLU 43 HA 0.02 0.15 0.41 -0.75 4.29 4.12 2daiA17 GLU 43 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 2daiA17 GLU 43 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2daiA17 GLU 43 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 2daiA17 GLU 43 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2daiA17 ASN 44 H 0.02 0.09 -0.01 -0.55 8.53 8.08 2daiA17 ASN 44 HA -0.01 0.09 0.32 -0.75 4.76 4.41 2daiA17 ASN 44 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 2daiA17 ASN 44 HB3 0.03 -0.08 0.07 -0.04 2.79 2.77 2daiA17 ASN 44 HD21 0.01 0.10 -0.02 -0.04 7.03 7.08 2daiA17 ASN 44 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2daiA17 ARG 45 H 0.04 0.04 -0.28 -0.55 8.46 7.70 2daiA17 ARG 45 HA 0.03 0.12 0.29 -0.75 4.34 4.02 2daiA17 ARG 45 HB2 0.09 -0.03 0.07 -0.04 1.90 1.99 2daiA17 ARG 45 HB3 0.04 0.08 -0.06 -0.04 1.80 1.82 2daiA17 ARG 45 HG2 0.16 0.07 -0.08 -0.04 1.67 1.78 2daiA17 ARG 45 HG3 0.10 -0.09 -0.02 -0.04 1.67 1.61 2daiA17 ARG 45 HD2 0.12 0.01 -0.00 -0.04 3.22 3.31 2daiA17 ARG 45 HD3 0.16 -0.02 0.05 -0.04 3.22 3.36 2daiA17 ALA 46 H 0.01 0.48 -0.11 -0.55 8.40 8.24 2daiA17 ALA 46 HA -0.13 -0.02 0.27 -0.75 4.34 3.70 2daiA17 ALA 46 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 2daiA17 THR 47 H -0.05 0.86 -0.41 -0.55 8.28 8.13 2daiA17 THR 47 HA -0.09 -0.09 0.42 -0.75 4.39 3.88 2daiA17 THR 47 HB -0.05 0.15 0.24 -0.04 4.32 4.62 2daiA17 THR 47 HG23 -0.06 -0.04 -0.06 -0.04 1.22 1.02 2daiA17 LYS 48 H -0.12 0.88 0.21 -0.55 8.42 8.83 2daiA17 LYS 48 HA -0.19 -0.05 0.40 -0.75 4.32 3.72 2daiA17 LYS 48 HB2 -0.09 -0.04 0.15 -0.04 1.87 1.84 2daiA17 LYS 48 HB3 -0.14 0.06 0.23 -0.04 1.79 1.90 2daiA17 LYS 48 HG2 -0.61 -0.03 -0.29 -0.04 1.46 0.49 2daiA17 LYS 48 HG3 -0.21 -0.08 -0.04 -0.04 1.46 1.09 2daiA17 LYS 48 HD2 0.05 0.00 0.11 -0.04 1.69 1.82 2daiA17 LYS 48 HD3 0.28 -0.00 0.05 -0.04 1.68 1.97 2daiA17 LYS 48 HE2 0.22 0.05 -0.03 -0.04 2.99 3.19 2daiA17 LYS 48 HE3 0.07 -0.11 -0.03 -0.04 2.99 2.88 2daiA17 ALA 49 H -0.48 0.76 -0.05 -0.55 8.40 8.08 2daiA17 ALA 49 HA -1.86 0.02 0.26 -0.75 4.34 2.01 2daiA17 ALA 49 HB3 -0.47 0.02 -0.07 -0.04 1.41 0.84 2daiA17 LEU 50 H -0.29 0.84 -0.09 -0.55 8.37 8.28 2daiA17 LEU 50 HA -0.19 -0.09 0.39 -0.75 4.35 3.70 2daiA17 LEU 50 HB2 -0.14 0.32 0.29 -0.04 1.64 2.07 2daiA17 LEU 50 HB3 -0.11 -0.15 0.04 -0.04 1.64 1.38 2daiA17 LEU 50 HG -0.11 0.06 0.02 -0.04 1.64 1.56 2daiA17 LEU 50 HD13 -0.05 -0.05 -0.17 -0.04 0.93 0.61 2daiA17 LEU 50 HD23 -0.06 -0.07 -0.27 -0.04 0.89 0.45 2daiA17 GLN 51 H -0.24 0.78 -0.12 -0.55 8.47 8.34 2daiA17 GLN 51 HA -0.14 -0.09 0.43 -0.75 4.36 3.81 2daiA17 GLN 51 HB2 -0.20 0.23 0.20 -0.04 2.15 2.33 2daiA17 GLN 51 HB3 -0.13 -0.09 0.11 -0.04 2.02 1.86 2daiA17 GLN 51 HG2 -0.11 -0.15 0.07 -0.04 2.40 2.17 2daiA17 GLN 51 HG3 -0.13 0.15 -0.10 -0.04 2.39 2.26 2daiA17 GLN 51 HE21 -0.07 0.01 -0.07 -0.04 6.97 6.80 2daiA17 GLN 51 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.57 2daiA17 LEU 52 H -0.47 0.62 -0.27 -0.55 8.37 7.70 2daiA17 LEU 52 HA -0.28 0.09 0.89 -0.75 4.35 4.30 2daiA17 LEU 52 HB2 -0.96 0.04 0.08 -0.04 1.64 0.76 2daiA17 LEU 52 HB3 -0.30 -0.08 0.19 -0.04 1.64 1.41 2daiA17 LEU 52 HG -0.27 0.00 -0.18 -0.04 1.64 1.16 2daiA17 LEU 52 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 2daiA17 LEU 52 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.78 2daiA17 ASN 53 H -0.30 0.43 -0.36 -0.55 8.53 7.76 2daiA17 ASN 53 HA -0.17 0.20 0.86 -0.75 4.76 4.90 2daiA17 ASN 53 HB2 -0.23 0.02 -0.05 -0.04 2.88 2.59 2daiA17 ASN 53 HB3 -0.09 -0.23 0.17 -0.04 2.79 2.60 2daiA17 ASN 53 HD21 -0.73 0.49 -0.54 -0.04 7.03 6.21 2daiA17 ASN 53 HD22 -0.84 -0.06 -0.19 -0.04 7.74 6.61 2daiA17 HIS 54 H -0.34 0.23 -0.14 -0.55 8.41 7.61 2daiA17 HIS 54 HA -0.06 0.05 0.31 -0.75 4.63 4.18 2daiA17 HIS 54 HB2 -0.03 0.02 -0.26 -0.04 3.26 2.95 2daiA17 HIS 54 HB3 -0.03 -0.00 0.18 -0.04 3.20 3.30 2daiA17 HIS 54 HD2 -0.03 0.01 0.05 -0.04 6.97 6.95 2daiA17 HIS 54 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2daiA17 MET 55 H -0.09 0.63 -0.51 -0.55 8.47 7.95 2daiA17 MET 55 HA -0.07 -0.08 0.27 -0.75 4.52 3.89 2daiA17 MET 55 HB2 -0.00 0.25 0.32 -0.04 2.15 2.67 2daiA17 MET 55 HB3 -0.02 -0.17 0.19 -0.04 2.03 1.98 2daiA17 MET 55 HG2 -0.02 -0.03 -0.43 -0.04 2.63 2.10 2daiA17 MET 55 HG3 -0.01 0.03 -0.17 -0.04 2.56 2.38 2daiA17 MET 55 HE3 -0.09 0.09 -0.29 -0.04 2.10 1.77 2daiA17 SER 56 H -0.05 0.26 0.09 -0.55 8.46 8.21 2daiA17 SER 56 HA -0.00 0.20 0.89 -0.75 4.49 4.82 2daiA17 SER 56 HB2 -0.01 0.23 0.17 -0.04 3.95 4.30 2daiA17 SER 56 HB3 0.00 -0.35 -0.01 -0.04 3.93 3.53 2daiA17 VAL 57 H 0.00 0.21 0.19 -0.55 8.24 8.09 2daiA17 VAL 57 HA -0.00 0.10 0.50 -0.75 4.13 3.98 2daiA17 VAL 57 HB 0.01 0.04 0.20 -0.04 2.12 2.33 2daiA17 VAL 57 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 2daiA17 VAL 57 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2daiA17 PRO 58 HA 0.04 0.17 0.54 -0.51 4.44 4.68 2daiA17 PRO 58 HB2 0.03 0.06 0.03 -0.04 2.28 2.35 2daiA17 PRO 58 HB3 0.03 0.10 0.08 -0.04 2.02 2.19 2daiA17 PRO 58 HG2 0.02 0.03 0.13 -0.04 2.03 2.16 2daiA17 PRO 58 HG3 0.02 0.16 0.11 -0.04 2.03 2.27 2daiA17 PRO 58 HD2 0.01 -0.01 0.17 -0.04 3.68 3.81 2daiA17 PRO 58 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2daiA17 GLN 59 H 0.02 0.18 -0.01 -0.55 8.47 8.11 2daiA17 GLN 59 HA 0.05 0.05 0.30 -0.75 4.36 4.00 2daiA17 GLN 59 HB2 0.01 0.03 0.04 -0.04 2.15 2.18 2daiA17 GLN 59 HB3 0.05 0.07 0.01 -0.04 2.02 2.10 2daiA17 GLN 59 HG2 0.03 -0.07 0.09 -0.04 2.40 2.41 2daiA17 GLN 59 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 2daiA17 GLN 59 HE21 0.07 0.05 -0.04 -0.04 6.97 7.00 2daiA17 GLN 59 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 2daiA17 ALA 60 H -0.02 0.18 -0.65 -0.55 8.40 7.36 2daiA17 ALA 60 HA -0.08 0.01 0.19 -0.75 4.34 3.71 2daiA17 ALA 60 HB3 -0.11 0.04 -0.01 -0.04 1.41 1.29 2daiA17 MET 61 H 0.00 0.41 -0.31 -0.55 8.47 8.03 2daiA17 MET 61 HA -0.18 0.00 0.34 -0.75 4.52 3.93 2daiA17 MET 61 HB2 0.08 0.08 0.24 -0.04 2.15 2.51 2daiA17 MET 61 HB3 0.07 -0.08 0.15 -0.04 2.03 2.13 2daiA17 MET 61 HG2 0.30 -0.03 -0.02 -0.04 2.63 2.83 2daiA17 MET 61 HG3 0.30 0.01 0.02 -0.04 2.56 2.84 2daiA17 MET 61 HE3 0.14 0.01 -0.04 -0.04 2.10 2.16 2daiA17 GLU 62 H 0.06 0.31 -0.05 -0.55 8.60 8.37 2daiA17 GLU 62 HA 0.06 0.02 0.36 -0.75 4.29 3.98 2daiA17 GLU 62 HB2 0.07 0.06 0.13 -0.04 2.09 2.31 2daiA17 GLU 62 HB3 0.07 0.01 -0.04 -0.04 1.99 1.98 2daiA17 GLU 62 HG2 0.05 -0.01 0.04 -0.04 2.34 2.37 2daiA17 GLU 62 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 2daiA17 TRP 63 H 0.20 0.67 -0.24 -0.55 7.97 8.05 2daiA17 TRP 63 HA 0.00 -0.03 0.43 -0.75 4.62 4.27 2daiA17 TRP 63 HB2 -0.09 0.00 0.02 -0.04 3.23 3.12 2daiA17 TRP 63 HB3 -0.16 0.14 0.08 -0.04 3.23 3.25 2daiA17 TRP 63 HD1 -0.11 0.02 0.02 -0.04 7.22 7.11 2daiA17 TRP 63 HE1 -0.33 0.02 0.02 -0.04 10.20 9.86 2daiA17 TRP 63 HE3 -0.23 0.14 -0.66 -0.04 7.59 6.80 2daiA17 TRP 63 HZ2 -0.52 0.04 -0.01 -0.04 7.44 6.91 2daiA17 TRP 63 HZ3 -0.15 -0.03 -0.11 -0.04 7.13 6.79 2daiA17 TRP 63 HH2 -0.12 0.13 -0.00 -0.04 7.19 7.16 2daiA17 LEU 64 H 0.11 0.63 -0.17 -0.55 8.37 8.39 2daiA17 LEU 64 HA 0.17 -0.03 0.46 -0.75 4.35 4.19 2daiA17 LEU 64 HB2 -0.54 0.16 0.19 -0.04 1.64 1.40 2daiA17 LEU 64 HB3 -0.58 -0.06 0.02 -0.04 1.64 0.99 2daiA17 LEU 64 HG -0.05 0.11 -0.08 -0.04 1.64 1.58 2daiA17 LEU 64 HD13 -0.98 -0.04 -0.16 -0.04 0.93 -0.29 2daiA17 LEU 64 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.71 2daiA17 ILE 65 H 0.02 0.38 -0.23 -0.55 8.25 7.87 2daiA17 ILE 65 HA 0.07 0.08 0.57 -0.75 4.18 4.15 2daiA17 ILE 65 HB 0.04 0.06 0.16 -0.04 1.89 2.11 2daiA17 ILE 65 HG12 0.15 -0.02 -0.05 -0.04 1.49 1.52 2daiA17 ILE 65 HG13 0.14 0.13 -0.11 -0.04 1.21 1.32 2daiA17 ILE 65 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.87 2daiA17 ILE 65 HD13 0.09 -0.06 -0.26 -0.04 0.88 0.62 2daiA17 GLU 66 H -0.07 0.55 -0.03 -0.55 8.60 8.50 2daiA17 GLU 66 HA -0.09 0.09 0.57 -0.75 4.29 4.11 2daiA17 GLU 66 HB2 -0.11 0.12 0.20 -0.04 2.09 2.26 2daiA17 GLU 66 HB3 -0.21 -0.01 0.07 -0.04 1.99 1.80 2daiA17 GLU 66 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 2daiA17 GLU 66 HG3 -0.05 -0.02 -0.00 -0.04 2.34 2.22 2daiA17 HIS 67 H -0.40 0.63 0.17 -0.55 8.41 8.27 2daiA17 HIS 67 HA -0.42 -0.04 0.39 -0.75 4.63 3.81 2daiA17 HIS 67 HB2 -1.44 0.18 0.11 -0.04 3.26 2.08 2daiA17 HIS 67 HB3 -0.66 -0.05 0.05 -0.04 3.20 2.50 2daiA17 HIS 67 HD2 -1.33 -0.04 0.13 -0.04 6.97 5.70 2daiA17 HIS 67 HE1 0.18 0.00 0.01 -0.04 7.75 7.90 2daiA17 ALA 68 H -0.11 0.08 -1.19 -0.55 8.40 6.63 2daiA17 ALA 68 HA 0.01 -0.05 0.29 -0.75 4.34 3.84 2daiA17 ALA 68 HB3 0.03 -0.04 0.04 -0.04 1.41 1.40 2daiA17 GLU 69 H -0.10 0.50 -0.51 -0.55 8.60 7.95 2daiA17 GLU 69 HA -0.04 0.10 0.66 -0.75 4.29 4.26 2daiA17 GLU 69 HB2 -0.09 0.19 0.13 -0.04 2.09 2.28 2daiA17 GLU 69 HB3 -0.07 -0.09 -0.05 -0.04 1.99 1.74 2daiA17 GLU 69 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 2daiA17 GLU 69 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 2daiA17 ASP 70 H -0.16 0.06 -0.09 -0.55 8.40 7.66 2daiA17 ASP 70 HA -0.11 0.03 0.38 -0.75 4.63 4.18 2daiA17 ASP 70 HB2 -0.20 0.17 0.14 -0.04 2.71 2.78 2daiA17 ASP 70 HB3 -0.12 -0.14 -0.12 -0.04 2.70 2.27 2daiA17 PRO 71 HA -0.01 0.16 0.50 -0.51 4.44 4.58 2daiA17 PRO 71 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 2daiA17 PRO 71 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2daiA17 PRO 71 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 2daiA17 PRO 71 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2daiA17 PRO 71 HD2 -0.06 0.03 0.18 -0.04 3.68 3.80 2daiA17 PRO 71 HD3 -0.06 0.20 0.25 -0.04 3.65 4.00 2daiA17 THR 72 H -0.02 0.09 -0.65 -0.55 8.28 7.15 2daiA17 THR 72 HA 0.03 0.18 0.72 -0.75 4.39 4.57 2daiA17 THR 72 HB 0.03 -0.03 -0.10 -0.04 4.32 4.19 2daiA17 THR 72 HG23 0.01 -0.05 -0.29 -0.04 1.22 0.84 2daiA17 ILE 73 H 0.07 0.10 -0.13 -0.55 8.25 7.73 2daiA17 ILE 73 HA 0.25 0.21 0.81 -0.75 4.18 4.69 2daiA17 ILE 73 HB 0.07 0.10 -0.07 -0.04 1.89 1.95 2daiA17 ILE 73 HG12 0.19 -0.09 -0.23 -0.04 1.49 1.31 2daiA17 ILE 73 HG13 0.43 -0.03 -0.18 -0.04 1.21 1.39 2daiA17 ILE 73 HG23 0.06 0.05 -0.03 -0.04 0.93 0.96 2daiA17 ILE 73 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.83 2daiA17 ASP 74 H 0.09 0.03 0.04 -0.55 8.40 8.01 2daiA17 ASP 74 HA 0.09 0.10 0.51 -0.75 4.63 4.57 2daiA17 ASP 74 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 2daiA17 ASP 74 HB3 0.05 -0.01 0.12 -0.04 2.70 2.82 2daiA17 THR 75 H 0.05 0.16 0.07 -0.55 8.28 8.02 2daiA17 THR 75 HA 0.04 0.25 0.62 -0.75 4.39 4.55 2daiA17 THR 75 HB 0.03 -0.03 -0.11 -0.04 4.32 4.17 2daiA17 THR 75 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2daiA17 PRO 76 HA 0.02 0.09 0.49 -0.51 4.44 4.53 2daiA17 PRO 76 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 2daiA17 PRO 76 HB3 0.03 0.08 0.00 -0.04 2.02 2.09 2daiA17 PRO 76 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2daiA17 PRO 76 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 2daiA17 PRO 76 HD2 0.02 0.08 0.14 -0.04 3.68 3.88 2daiA17 PRO 76 HD3 0.04 0.20 0.10 -0.04 3.65 3.94 2daiA17 LEU 77 H 0.02 0.25 0.16 -0.55 8.37 8.25 2daiA17 LEU 77 HA 0.01 0.01 0.46 -0.75 4.35 4.08 2daiA17 LEU 77 HB2 0.01 0.08 0.22 -0.04 1.64 1.91 2daiA17 LEU 77 HB3 0.01 0.02 0.17 -0.04 1.64 1.79 2daiA17 LEU 77 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 2daiA17 LEU 77 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 2daiA17 LEU 77 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2daiA17 SER 78 H 0.01 0.25 0.27 -0.55 8.46 8.44 2daiA17 SER 78 HA 0.01 -0.01 0.38 -0.75 4.49 4.11 2daiA17 SER 78 HB2 0.01 -0.07 -0.36 -0.04 3.95 3.48 2daiA17 SER 78 HB3 0.00 0.07 0.37 -0.04 3.93 4.33 2daiA17 GLY 79 H 0.01 0.10 0.02 -0.55 8.43 8.02 2daiA17 GLY 79 HA2 0.01 0.19 0.68 -0.51 4.01 4.38 2daiA17 GLY 79 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 2daiA17 PRO 80 HA 0.01 0.10 0.50 -0.51 4.44 4.54 2daiA17 PRO 80 HB2 0.01 -0.24 -0.04 -0.04 2.28 1.96 2daiA17 PRO 80 HB3 0.00 0.06 0.09 -0.04 2.02 2.12 2daiA17 PRO 80 HG2 0.01 0.12 -0.01 -0.04 2.03 2.10 2daiA17 PRO 80 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2daiA17 PRO 80 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 2daiA17 PRO 80 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2daiA17 SER 81 H 0.00 0.01 0.15 -0.55 8.46 8.08 2daiA17 SER 81 HA 0.01 0.28 0.81 -0.75 4.49 4.83 2daiA17 SER 81 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 2daiA17 SER 81 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2daiA17 SER 82 H 0.00 0.01 0.12 -0.55 8.46 8.04 2daiA17 SER 82 HA 0.00 0.11 0.39 -0.75 4.49 4.25 2daiA17 SER 82 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 2daiA17 SER 82 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2daiA17 GLY 83 H 0.01 0.01 -0.17 -0.55 8.43 7.73 2daiA17 GLY 83 HA2 0.01 0.31 0.62 -0.51 4.01 4.44 2daiA17 GLY 83 HA3 0.01 0.03 0.09 -0.51 4.01 3.62