============================================================================= 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 22.974 -16.587 -8.453 -99.200 -91.000 PHE 41 1.000 3.242 1.751 -6.954 -99.200 -91.000 HIS 54 0.900 1.098 -4.341 11.162 -99.200 -91.000 TRP 63 1.040 2.169 5.650 2.867 -99.200 -91.000 TRP6 63 1.020 4.106 6.179 1.650 -99.200 -91.000 HIS 67 0.900 3.078 9.259 2.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daiA15 GLY 1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2daiA15 GLY 1 HA3 0.00 -0.04 0.10 -0.51 4.01 3.56 2daiA15 SER 2 H 0.00 -0.02 0.10 -0.55 8.46 7.99 2daiA15 SER 2 HA 0.00 0.24 0.96 -0.75 4.49 4.94 2daiA15 SER 2 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2daiA15 SER 2 HB3 0.00 0.05 -0.06 -0.04 3.93 3.88 2daiA15 SER 3 H 0.00 0.22 0.26 -0.55 8.46 8.40 2daiA15 SER 3 HA 0.00 0.05 0.35 -0.75 4.49 4.14 2daiA15 SER 3 HB2 0.00 -0.06 -0.29 -0.04 3.95 3.56 2daiA15 SER 3 HB3 0.00 0.09 0.08 -0.04 3.93 4.06 2daiA15 GLY 4 H 0.00 0.16 0.11 -0.55 8.43 8.16 2daiA15 GLY 4 HA2 0.00 0.20 0.87 -0.51 4.01 4.57 2daiA15 GLY 4 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 2daiA15 SER 5 H 0.00 0.04 0.10 -0.55 8.46 8.05 2daiA15 SER 5 HA 0.00 0.12 0.59 -0.75 4.49 4.45 2daiA15 SER 5 HB2 0.00 -0.10 -0.19 -0.04 3.95 3.62 2daiA15 SER 5 HB3 0.00 0.09 0.00 -0.04 3.93 3.98 2daiA15 SER 6 H 0.00 0.02 0.16 -0.55 8.46 8.09 2daiA15 SER 6 HA 0.00 0.02 0.41 -0.75 4.49 4.16 2daiA15 SER 6 HB2 0.00 -0.09 -0.34 -0.04 3.95 3.48 2daiA15 SER 6 HB3 0.00 0.10 0.03 -0.04 3.93 4.02 2daiA15 GLY 7 H 0.00 0.25 0.22 -0.55 8.43 8.35 2daiA15 GLY 7 HA2 0.00 0.14 0.56 -0.51 4.01 4.20 2daiA15 GLY 7 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2daiA15 ASP 8 H 0.00 0.32 0.19 -0.55 8.40 8.36 2daiA15 ASP 8 HA 0.00 0.06 0.44 -0.75 4.63 4.38 2daiA15 ASP 8 HB2 0.00 0.05 -0.38 -0.04 2.71 2.35 2daiA15 ASP 8 HB3 0.00 -0.01 -0.11 -0.04 2.70 2.54 2daiA15 ALA 9 H 0.01 0.33 0.23 -0.55 8.40 8.42 2daiA15 ALA 9 HA 0.01 0.09 0.45 -0.75 4.34 4.14 2daiA15 ALA 9 HB3 0.01 0.05 -0.00 -0.04 1.41 1.43 2daiA15 VAL 10 H 0.01 0.28 0.15 -0.55 8.24 8.14 2daiA15 VAL 10 HA 0.01 0.06 0.51 -0.75 4.13 3.96 2daiA15 VAL 10 HB 0.01 0.18 -0.12 -0.04 2.12 2.15 2daiA15 VAL 10 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2daiA15 VAL 10 HG23 0.01 0.00 0.01 -0.04 0.95 0.94 2daiA15 GLU 11 H 0.03 0.27 0.21 -0.55 8.60 8.56 2daiA15 GLU 11 HA 0.04 0.19 0.89 -0.75 4.29 4.66 2daiA15 GLU 11 HB2 0.04 -0.03 0.00 -0.04 2.09 2.06 2daiA15 GLU 11 HB3 0.09 0.09 0.06 -0.04 1.99 2.19 2daiA15 GLU 11 HG2 0.03 0.06 -0.35 -0.04 2.34 2.04 2daiA15 GLU 11 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 2daiA15 LEU 12 H 0.08 0.24 0.22 -0.55 8.37 8.37 2daiA15 LEU 12 HA 0.09 0.19 0.82 -0.75 4.35 4.70 2daiA15 LEU 12 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.60 2daiA15 LEU 12 HB3 0.05 0.01 0.12 -0.04 1.64 1.77 2daiA15 LEU 12 HG 0.04 0.23 -0.32 -0.04 1.64 1.54 2daiA15 LEU 12 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.72 2daiA15 LEU 12 HD23 0.02 0.00 -0.00 -0.04 0.89 0.88 2daiA15 PHE 13 H 0.14 0.31 0.22 -0.55 8.34 8.45 2daiA15 PHE 13 HA -0.00 0.12 0.62 -0.75 4.62 4.60 2daiA15 PHE 13 HB2 -0.00 -0.05 -0.31 -0.04 3.15 2.74 2daiA15 PHE 13 HB3 -0.00 0.01 -0.11 -0.04 3.06 2.92 2daiA15 PHE 13 HD2 -0.00 0.08 -0.01 -0.04 7.28 7.31 2daiA15 PHE 13 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 2daiA15 PHE 13 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 2daiA15 LYS 14 H -0.21 0.34 0.22 -0.55 8.42 8.22 2daiA15 LYS 14 HA 0.07 0.09 0.48 -0.75 4.32 4.20 2daiA15 LYS 14 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2daiA15 LYS 14 HB3 0.01 0.15 -0.16 -0.04 1.79 1.74 2daiA15 LYS 14 HG2 -0.10 -0.04 -0.16 -0.04 1.46 1.12 2daiA15 LYS 14 HG3 -0.04 0.05 -0.24 -0.04 1.46 1.19 2daiA15 LYS 14 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.51 2daiA15 LYS 14 HD3 -0.02 0.04 -0.19 -0.04 1.68 1.47 2daiA15 LYS 14 HE2 -0.15 -0.11 -0.17 -0.04 2.99 2.53 2daiA15 LYS 14 HE3 -0.10 0.02 -0.11 -0.04 2.99 2.77 2daiA15 LYS 15 H 0.02 0.18 0.14 -0.55 8.42 8.21 2daiA15 LYS 15 HA 0.00 0.16 0.92 -0.75 4.32 4.65 2daiA15 LYS 15 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2daiA15 LYS 15 HB3 0.02 0.08 -0.00 -0.04 1.79 1.84 2daiA15 LYS 15 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 2daiA15 LYS 15 HG3 0.07 0.05 -0.11 -0.04 1.46 1.43 2daiA15 LYS 15 HD2 0.05 -0.05 0.03 -0.04 1.69 1.68 2daiA15 LYS 15 HD3 0.05 0.04 -0.03 -0.04 1.68 1.70 2daiA15 LYS 15 HE2 0.18 0.03 -0.25 -0.04 2.99 2.90 2daiA15 LYS 15 HE3 0.13 0.00 -0.15 -0.04 2.99 2.93 2daiA15 ALA 16 H -0.03 0.30 0.24 -0.55 8.40 8.37 2daiA15 ALA 16 HA -0.01 0.13 0.82 -0.75 4.34 4.52 2daiA15 ALA 16 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.28 2daiA15 ASN 17 H -0.01 0.08 0.07 -0.55 8.53 8.13 2daiA15 ASN 17 HA -0.01 -0.03 0.38 -0.75 4.76 4.34 2daiA15 ASN 17 HB2 -0.02 -0.01 -0.40 -0.04 2.88 2.41 2daiA15 ASN 17 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 2daiA15 ASN 17 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2daiA15 ASN 17 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2daiA15 ALA 18 H -0.01 0.10 -0.06 -0.55 8.40 7.89 2daiA15 ALA 18 HA -0.00 0.15 0.56 -0.75 4.34 4.30 2daiA15 ALA 18 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.25 2daiA15 MET 19 H -0.00 0.14 0.06 -0.55 8.47 8.12 2daiA15 MET 19 HA -0.00 0.10 0.69 -0.75 4.52 4.55 2daiA15 MET 19 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2daiA15 MET 19 HB3 -0.00 0.05 -0.05 -0.04 2.03 1.98 2daiA15 MET 19 HG2 -0.00 0.00 0.07 -0.04 2.63 2.65 2daiA15 MET 19 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.52 2daiA15 MET 19 HE3 -0.00 -0.00 0.05 -0.04 2.10 2.10 2daiA15 LEU 20 H -0.00 0.06 0.09 -0.55 8.37 7.98 2daiA15 LEU 20 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 2daiA15 LEU 20 HB2 -0.01 0.15 -0.37 -0.04 1.64 1.38 2daiA15 LEU 20 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 2daiA15 LEU 20 HG -0.01 -0.04 0.02 -0.04 1.64 1.58 2daiA15 LEU 20 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2daiA15 LEU 20 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2daiA15 ASP 21 H -0.01 0.06 0.10 -0.55 8.40 8.01 2daiA15 ASP 21 HA -0.00 0.18 0.50 -0.75 4.63 4.55 2daiA15 ASP 21 HB2 -0.00 -0.06 0.17 -0.04 2.71 2.77 2daiA15 ASP 21 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 2daiA15 GLU 22 H -0.01 0.09 0.08 -0.55 8.60 8.21 2daiA15 GLU 22 HA -0.02 0.19 1.02 -0.75 4.29 4.73 2daiA15 GLU 22 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 2daiA15 GLU 22 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.91 2daiA15 GLU 22 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 2daiA15 GLU 22 HG3 -0.01 -0.08 0.24 -0.04 2.34 2.44 2daiA15 ASP 23 H -0.03 0.25 0.14 -0.55 8.40 8.21 2daiA15 ASP 23 HA -0.02 0.18 0.95 -0.75 4.63 4.98 2daiA15 ASP 23 HB2 -0.02 -0.02 -0.19 -0.04 2.71 2.45 2daiA15 ASP 23 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.58 2daiA15 GLU 24 H -0.03 0.12 0.15 -0.55 8.60 8.30 2daiA15 GLU 24 HA -0.05 0.21 0.80 -0.75 4.29 4.49 2daiA15 GLU 24 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 2daiA15 GLU 24 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 2daiA15 GLU 24 HG2 -0.07 0.07 -0.05 -0.04 2.34 2.25 2daiA15 GLU 24 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.20 2daiA15 ASP 25 H -0.05 0.36 0.17 -0.55 8.40 8.33 2daiA15 ASP 25 HA -0.03 0.01 0.38 -0.75 4.63 4.24 2daiA15 ASP 25 HB2 -0.03 0.06 -0.51 -0.04 2.71 2.20 2daiA15 ASP 25 HB3 -0.03 0.18 -0.21 -0.04 2.70 2.60 2daiA15 GLU 26 H -0.02 0.08 0.12 -0.55 8.60 8.22 2daiA15 GLU 26 HA -0.03 0.08 0.39 -0.75 4.29 3.98 2daiA15 GLU 26 HB2 -0.02 -0.09 0.19 -0.04 2.09 2.14 2daiA15 GLU 26 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2daiA15 GLU 26 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2daiA15 GLU 26 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 2daiA15 ARG 27 H -0.02 -0.03 0.01 -0.55 8.46 7.87 2daiA15 ARG 27 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 2daiA15 ARG 27 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 2daiA15 ARG 27 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.76 2daiA15 ARG 27 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.57 2daiA15 ARG 27 HG3 -0.03 -0.11 0.09 -0.04 1.67 1.58 2daiA15 ARG 27 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.18 2daiA15 ARG 27 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2daiA15 VAL 28 H -0.04 0.00 0.14 -0.55 8.24 7.79 2daiA15 VAL 28 HA -0.06 0.12 0.33 -0.75 4.13 3.76 2daiA15 VAL 28 HB -0.04 -0.06 0.00 -0.04 2.12 1.98 2daiA15 VAL 28 HG13 -0.07 0.05 0.07 -0.04 0.97 0.98 2daiA15 VAL 28 HG23 -0.06 0.04 0.08 -0.04 0.95 0.97 2daiA15 ASP 29 H -0.06 0.10 0.15 -0.55 8.40 8.04 2daiA15 ASP 29 HA -0.04 0.23 0.67 -0.75 4.63 4.74 2daiA15 ASP 29 HB2 -0.06 0.15 0.16 -0.04 2.71 2.92 2daiA15 ASP 29 HB3 -0.04 -0.18 0.04 -0.04 2.70 2.49 2daiA15 GLU 30 H -0.02 0.20 0.18 -0.55 8.60 8.41 2daiA15 GLU 30 HA -0.01 0.17 0.65 -0.75 4.29 4.34 2daiA15 GLU 30 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 2daiA15 GLU 30 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2daiA15 GLU 30 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 2daiA15 GLU 30 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.33 2daiA15 ALA 31 H -0.01 0.13 0.11 -0.55 8.40 8.07 2daiA15 ALA 31 HA -0.00 0.10 0.36 -0.75 4.34 4.05 2daiA15 ALA 31 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2daiA15 ALA 32 H -0.02 0.07 -0.28 -0.55 8.40 7.62 2daiA15 ALA 32 HA -0.00 0.06 0.36 -0.75 4.34 4.01 2daiA15 ALA 32 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.27 2daiA15 LEU 33 H -0.02 0.24 -0.37 -0.55 8.37 7.67 2daiA15 LEU 33 HA -0.01 -0.03 0.24 -0.75 4.35 3.80 2daiA15 LEU 33 HB2 -0.02 0.18 0.15 -0.04 1.64 1.90 2daiA15 LEU 33 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 2daiA15 LEU 33 HG 0.01 -0.00 -0.19 -0.04 1.64 1.41 2daiA15 LEU 33 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2daiA15 LEU 33 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2daiA15 ARG 34 H 0.00 0.64 -0.40 -0.55 8.46 8.15 2daiA15 ARG 34 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 2daiA15 ARG 34 HB2 0.01 0.14 0.13 -0.04 1.90 2.13 2daiA15 ARG 34 HB3 0.01 0.01 -0.03 -0.04 1.80 1.76 2daiA15 ARG 34 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 2daiA15 ARG 34 HG3 0.01 -0.04 0.01 -0.04 1.67 1.62 2daiA15 ARG 34 HD2 0.01 0.07 -0.07 -0.04 3.22 3.18 2daiA15 ARG 34 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2daiA15 GLN 35 H 0.02 0.39 -0.07 -0.55 8.47 8.26 2daiA15 GLN 35 HA 0.03 0.00 0.34 -0.75 4.36 3.98 2daiA15 GLN 35 HB2 0.03 0.08 0.20 -0.04 2.15 2.41 2daiA15 GLN 35 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 2daiA15 GLN 35 HG2 0.01 0.02 0.10 -0.04 2.40 2.49 2daiA15 GLN 35 HG3 0.01 -0.07 0.07 -0.04 2.39 2.36 2daiA15 GLN 35 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2daiA15 GLN 35 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2daiA15 LEU 36 H 0.05 0.40 -0.14 -0.55 8.37 8.14 2daiA15 LEU 36 HA 0.21 0.02 0.41 -0.75 4.35 4.24 2daiA15 LEU 36 HB2 0.06 0.08 0.12 -0.04 1.64 1.87 2daiA15 LEU 36 HB3 0.18 -0.05 -0.03 -0.04 1.64 1.69 2daiA15 LEU 36 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 2daiA15 LEU 36 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 2daiA15 LEU 36 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 2daiA15 THR 37 H 0.07 0.65 0.06 -0.55 8.28 8.51 2daiA15 THR 37 HA 0.08 0.14 0.41 -0.75 4.39 4.28 2daiA15 THR 37 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 2daiA15 THR 37 HG23 0.04 -0.09 -0.05 -0.04 1.22 1.08 2daiA15 GLU 38 H 0.04 0.58 -0.63 -0.55 8.60 8.05 2daiA15 GLU 38 HA 0.01 -0.04 0.46 -0.75 4.29 3.97 2daiA15 GLU 38 HB2 0.03 0.15 0.19 -0.04 2.09 2.42 2daiA15 GLU 38 HB3 0.01 -0.11 0.00 -0.04 1.99 1.85 2daiA15 GLU 38 HG2 0.02 -0.08 -0.04 -0.04 2.34 2.20 2daiA15 GLU 38 HG3 0.02 -0.10 -0.21 -0.04 2.34 2.00 2daiA15 MET 39 H 0.05 0.49 0.08 -0.55 8.47 8.55 2daiA15 MET 39 HA -0.02 -0.02 0.48 -0.75 4.52 4.21 2daiA15 MET 39 HB2 0.13 0.11 0.32 -0.04 2.15 2.68 2daiA15 MET 39 HB3 -0.08 -0.06 -0.01 -0.04 2.03 1.84 2daiA15 MET 39 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 2daiA15 MET 39 HG3 0.11 -0.06 -0.01 -0.04 2.56 2.55 2daiA15 MET 39 HE3 0.24 -0.01 -0.03 -0.04 2.10 2.26 2daiA15 GLY 40 H -0.14 0.24 0.03 -0.55 8.43 8.01 2daiA15 GLY 40 HA2 -0.14 0.08 0.22 -0.51 4.01 3.66 2daiA15 GLY 40 HA3 -0.30 0.06 0.56 -0.51 4.01 3.83 2daiA15 PHE 41 H 0.04 0.32 0.07 -0.55 8.34 8.22 2daiA15 PHE 41 HA 0.03 0.24 0.83 -0.75 4.62 4.97 2daiA15 PHE 41 HB2 0.03 -0.08 -0.20 -0.04 3.15 2.85 2daiA15 PHE 41 HB3 0.04 -0.01 -0.05 -0.04 3.06 3.00 2daiA15 PHE 41 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 2daiA15 PHE 41 HE2 0.05 0.01 -0.07 -0.04 7.38 7.32 2daiA15 PHE 41 HZ 0.05 -0.01 -0.09 -0.04 7.32 7.23 2daiA15 PRO 42 HA 0.07 0.16 0.57 -0.51 4.44 4.73 2daiA15 PRO 42 HB2 0.06 -0.15 0.01 -0.04 2.28 2.16 2daiA15 PRO 42 HB3 0.07 0.13 0.10 -0.04 2.02 2.27 2daiA15 PRO 42 HG2 0.11 -0.08 0.10 -0.04 2.03 2.12 2daiA15 PRO 42 HG3 0.11 0.16 0.08 -0.04 2.03 2.34 2daiA15 PRO 42 HD2 0.27 0.07 0.20 -0.04 3.68 4.18 2daiA15 PRO 42 HD3 0.24 0.28 0.20 -0.04 3.65 4.33 2daiA15 GLU 43 H 0.04 0.21 0.17 -0.55 8.60 8.47 2daiA15 GLU 43 HA 0.03 0.11 0.33 -0.75 4.29 4.00 2daiA15 GLU 43 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 2daiA15 GLU 43 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2daiA15 GLU 43 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 2daiA15 GLU 43 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2daiA15 ASN 44 H 0.02 0.10 -0.10 -0.55 8.53 8.00 2daiA15 ASN 44 HA -0.00 0.08 0.29 -0.75 4.76 4.37 2daiA15 ASN 44 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2daiA15 ASN 44 HB3 0.03 -0.10 0.09 -0.04 2.79 2.77 2daiA15 ASN 44 HD21 0.02 -0.06 0.02 -0.04 7.03 6.96 2daiA15 ASN 44 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2daiA15 ARG 45 H 0.05 0.06 -0.20 -0.55 8.46 7.81 2daiA15 ARG 45 HA 0.04 0.06 0.28 -0.75 4.34 3.97 2daiA15 ARG 45 HB2 0.09 0.03 0.12 -0.04 1.90 2.11 2daiA15 ARG 45 HB3 0.11 0.06 -0.04 -0.04 1.80 1.88 2daiA15 ARG 45 HG2 0.16 0.04 -0.04 -0.04 1.67 1.78 2daiA15 ARG 45 HG3 0.09 -0.11 0.03 -0.04 1.67 1.64 2daiA15 ARG 45 HD2 0.16 0.01 0.05 -0.04 3.22 3.40 2daiA15 ARG 45 HD3 0.14 0.10 -0.01 -0.04 3.22 3.42 2daiA15 ALA 46 H 0.02 0.67 -0.09 -0.55 8.40 8.46 2daiA15 ALA 46 HA -0.12 -0.03 0.26 -0.75 4.34 3.70 2daiA15 ALA 46 HB3 0.02 0.01 -0.03 -0.04 1.41 1.36 2daiA15 THR 47 H -0.05 1.06 -0.09 -0.55 8.28 8.65 2daiA15 THR 47 HA -0.09 -0.09 0.39 -0.75 4.39 3.85 2daiA15 THR 47 HB -0.05 0.18 0.14 -0.04 4.32 4.55 2daiA15 THR 47 HG23 -0.06 -0.03 -0.10 -0.04 1.22 0.99 2daiA15 LYS 48 H -0.12 0.81 0.01 -0.55 8.42 8.57 2daiA15 LYS 48 HA -0.18 -0.04 0.40 -0.75 4.32 3.75 2daiA15 LYS 48 HB2 -0.08 -0.09 0.06 -0.04 1.87 1.72 2daiA15 LYS 48 HB3 -0.15 0.06 0.24 -0.04 1.79 1.90 2daiA15 LYS 48 HG2 -0.55 -0.02 -0.21 -0.04 1.46 0.64 2daiA15 LYS 48 HG3 -0.18 -0.07 -0.08 -0.04 1.46 1.09 2daiA15 LYS 48 HD2 0.05 -0.18 -0.04 -0.04 1.69 1.49 2daiA15 LYS 48 HD3 0.27 -0.01 -0.01 -0.04 1.68 1.88 2daiA15 LYS 48 HE2 0.25 0.02 0.01 -0.04 2.99 3.23 2daiA15 LYS 48 HE3 0.05 -0.13 -0.06 -0.04 2.99 2.82 2daiA15 ALA 49 H -0.59 0.64 0.05 -0.55 8.40 7.96 2daiA15 ALA 49 HA -2.05 0.02 0.28 -0.75 4.34 1.84 2daiA15 ALA 49 HB3 -0.62 0.01 0.00 -0.04 1.41 0.76 2daiA15 LEU 50 H -0.31 0.85 -0.19 -0.55 8.37 8.18 2daiA15 LEU 50 HA -0.19 -0.10 0.36 -0.75 4.35 3.68 2daiA15 LEU 50 HB2 -0.15 0.25 0.20 -0.04 1.64 1.90 2daiA15 LEU 50 HB3 -0.12 -0.12 0.02 -0.04 1.64 1.39 2daiA15 LEU 50 HG -0.12 0.06 -0.04 -0.04 1.64 1.50 2daiA15 LEU 50 HD13 -0.06 -0.05 -0.20 -0.04 0.93 0.58 2daiA15 LEU 50 HD23 -0.07 -0.07 -0.25 -0.04 0.89 0.46 2daiA15 GLN 51 H -0.24 0.70 -0.16 -0.55 8.47 8.23 2daiA15 GLN 51 HA -0.11 -0.05 0.48 -0.75 4.36 3.92 2daiA15 GLN 51 HB2 -0.18 0.21 0.21 -0.04 2.15 2.35 2daiA15 GLN 51 HB3 -0.10 -0.09 0.11 -0.04 2.02 1.90 2daiA15 GLN 51 HG2 -0.11 -0.10 0.12 -0.04 2.40 2.26 2daiA15 GLN 51 HG3 -0.12 0.03 0.02 -0.04 2.39 2.27 2daiA15 GLN 51 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.88 2daiA15 GLN 51 HE22 -0.06 0.02 0.09 -0.04 7.69 7.70 2daiA15 LEU 52 H -0.42 0.55 -0.23 -0.55 8.37 7.72 2daiA15 LEU 52 HA -0.12 0.11 0.88 -0.75 4.35 4.46 2daiA15 LEU 52 HB2 -0.82 0.02 0.08 -0.04 1.64 0.88 2daiA15 LEU 52 HB3 -0.13 -0.06 0.18 -0.04 1.64 1.59 2daiA15 LEU 52 HG -0.20 -0.01 -0.21 -0.04 1.64 1.18 2daiA15 LEU 52 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.64 2daiA15 LEU 52 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2daiA15 ASN 53 H -0.19 0.35 -0.43 -0.55 8.53 7.71 2daiA15 ASN 53 HA -0.05 0.21 0.85 -0.75 4.76 5.01 2daiA15 ASN 53 HB2 -0.19 0.02 -0.07 -0.04 2.88 2.60 2daiA15 ASN 53 HB3 -0.07 -0.23 0.14 -0.04 2.79 2.59 2daiA15 ASN 53 HD21 -0.66 0.59 -0.44 -0.04 7.03 6.48 2daiA15 ASN 53 HD22 -0.67 -0.05 -0.18 -0.04 7.74 6.80 2daiA15 HIS 54 H 0.04 0.23 -0.17 -0.55 8.41 7.97 2daiA15 HIS 54 HA -0.05 0.08 0.30 -0.75 4.63 4.20 2daiA15 HIS 54 HB2 -0.03 -0.03 -0.14 -0.04 3.26 3.03 2daiA15 HIS 54 HB3 -0.03 0.02 0.00 -0.04 3.20 3.15 2daiA15 HIS 54 HD2 -0.03 0.05 0.05 -0.04 6.97 7.00 2daiA15 HIS 54 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2daiA15 MET 55 H -0.07 0.59 -0.52 -0.55 8.47 7.92 2daiA15 MET 55 HA -0.09 -0.07 0.29 -0.75 4.52 3.90 2daiA15 MET 55 HB2 -0.12 0.21 0.33 -0.04 2.15 2.52 2daiA15 MET 55 HB3 -0.08 -0.18 0.19 -0.04 2.03 1.92 2daiA15 MET 55 HG2 -0.11 -0.04 -0.40 -0.04 2.63 2.03 2daiA15 MET 55 HG3 -0.15 0.05 -0.16 -0.04 2.56 2.26 2daiA15 MET 55 HE3 -0.09 -0.00 -0.24 -0.04 2.10 1.72 2daiA15 SER 56 H -0.06 0.22 0.08 -0.55 8.46 8.16 2daiA15 SER 56 HA -0.02 0.18 0.93 -0.75 4.49 4.84 2daiA15 SER 56 HB2 -0.01 0.23 0.13 -0.04 3.95 4.27 2daiA15 SER 56 HB3 0.00 -0.36 -0.03 -0.04 3.93 3.50 2daiA15 VAL 57 H -0.00 0.19 0.16 -0.55 8.24 8.04 2daiA15 VAL 57 HA -0.01 0.12 0.50 -0.75 4.13 3.99 2daiA15 VAL 57 HB 0.01 0.01 0.17 -0.04 2.12 2.27 2daiA15 VAL 57 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 2daiA15 VAL 57 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 2daiA15 PRO 58 HA 0.04 0.18 0.53 -0.51 4.44 4.68 2daiA15 PRO 58 HB2 0.03 0.07 0.02 -0.04 2.28 2.36 2daiA15 PRO 58 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 2daiA15 PRO 58 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 2daiA15 PRO 58 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2daiA15 PRO 58 HD2 0.01 -0.00 0.15 -0.04 3.68 3.80 2daiA15 PRO 58 HD3 0.01 0.14 0.22 -0.04 3.65 3.99 2daiA15 GLN 59 H 0.02 0.16 -0.02 -0.55 8.47 8.09 2daiA15 GLN 59 HA 0.05 0.05 0.28 -0.75 4.36 3.99 2daiA15 GLN 59 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 2daiA15 GLN 59 HB3 0.05 0.08 -0.00 -0.04 2.02 2.10 2daiA15 GLN 59 HG2 0.03 -0.10 0.08 -0.04 2.40 2.37 2daiA15 GLN 59 HG3 0.03 0.07 0.02 -0.04 2.39 2.47 2daiA15 GLN 59 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.92 2daiA15 GLN 59 HE22 0.03 0.03 -0.01 -0.04 7.69 7.71 2daiA15 ALA 60 H -0.01 0.13 -0.78 -0.55 8.40 7.18 2daiA15 ALA 60 HA -0.06 0.02 0.20 -0.75 4.34 3.75 2daiA15 ALA 60 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.27 2daiA15 MET 61 H -0.00 0.37 -0.23 -0.55 8.47 8.06 2daiA15 MET 61 HA -0.22 0.00 0.32 -0.75 4.52 3.86 2daiA15 MET 61 HB2 0.07 0.10 0.24 -0.04 2.15 2.52 2daiA15 MET 61 HB3 0.07 -0.07 0.13 -0.04 2.03 2.12 2daiA15 MET 61 HG2 0.28 -0.03 -0.03 -0.04 2.63 2.81 2daiA15 MET 61 HG3 0.35 0.01 0.02 -0.04 2.56 2.90 2daiA15 MET 61 HE3 0.09 -0.00 -0.00 -0.04 2.10 2.15 2daiA15 GLU 62 H 0.06 0.32 -0.11 -0.55 8.60 8.32 2daiA15 GLU 62 HA 0.06 0.02 0.34 -0.75 4.29 3.96 2daiA15 GLU 62 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 2daiA15 GLU 62 HB3 0.07 0.02 -0.04 -0.04 1.99 2.00 2daiA15 GLU 62 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 2daiA15 GLU 62 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2daiA15 TRP 63 H 0.22 0.62 -0.20 -0.55 7.97 8.06 2daiA15 TRP 63 HA 0.04 -0.03 0.42 -0.75 4.62 4.30 2daiA15 TRP 63 HB2 -0.05 0.01 0.06 -0.04 3.23 3.21 2daiA15 TRP 63 HB3 -0.12 0.13 0.13 -0.04 3.23 3.33 2daiA15 TRP 63 HD1 -0.02 0.03 0.02 -0.04 7.22 7.20 2daiA15 TRP 63 HE1 -0.16 0.02 0.01 -0.04 10.20 10.03 2daiA15 TRP 63 HE3 -0.22 0.16 -0.65 -0.04 7.59 6.84 2daiA15 TRP 63 HZ2 -0.60 0.06 -0.02 -0.04 7.44 6.84 2daiA15 TRP 63 HZ3 -0.18 -0.04 -0.10 -0.04 7.13 6.77 2daiA15 TRP 63 HH2 -0.21 0.07 -0.02 -0.04 7.19 6.99 2daiA15 LEU 64 H 0.16 0.71 -0.13 -0.55 8.37 8.57 2daiA15 LEU 64 HA 0.22 -0.04 0.41 -0.75 4.35 4.19 2daiA15 LEU 64 HB2 -0.47 0.17 0.18 -0.04 1.64 1.48 2daiA15 LEU 64 HB3 -0.50 -0.05 -0.01 -0.04 1.64 1.03 2daiA15 LEU 64 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 2daiA15 LEU 64 HD13 -0.88 -0.03 -0.16 -0.04 0.93 -0.18 2daiA15 LEU 64 HD23 0.08 -0.03 -0.16 -0.04 0.89 0.74 2daiA15 ILE 65 H 0.03 0.46 -0.19 -0.55 8.25 8.01 2daiA15 ILE 65 HA 0.07 0.05 0.53 -0.75 4.18 4.07 2daiA15 ILE 65 HB 0.04 0.08 0.17 -0.04 1.89 2.14 2daiA15 ILE 65 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.53 2daiA15 ILE 65 HG13 0.13 0.08 -0.09 -0.04 1.21 1.30 2daiA15 ILE 65 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.88 2daiA15 ILE 65 HD13 0.09 -0.06 -0.28 -0.04 0.88 0.60 2daiA15 GLU 66 H -0.06 0.64 -0.01 -0.55 8.60 8.62 2daiA15 GLU 66 HA -0.10 0.05 0.47 -0.75 4.29 3.96 2daiA15 GLU 66 HB2 -0.11 0.09 0.19 -0.04 2.09 2.21 2daiA15 GLU 66 HB3 -0.25 0.00 0.03 -0.04 1.99 1.73 2daiA15 GLU 66 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 2daiA15 GLU 66 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.18 2daiA15 HIS 67 H -0.37 0.76 0.09 -0.55 8.41 8.35 2daiA15 HIS 67 HA -0.38 0.04 0.35 -0.75 4.63 3.88 2daiA15 HIS 67 HB2 -1.13 0.09 0.08 -0.04 3.26 2.26 2daiA15 HIS 67 HB3 -0.51 -0.06 0.08 -0.04 3.20 2.65 2daiA15 HIS 67 HD2 -1.52 0.03 0.12 -0.04 6.97 5.55 2daiA15 HIS 67 HE1 0.14 0.00 0.01 -0.04 7.75 7.86 2daiA15 ALA 68 H -0.09 0.09 -1.21 -0.55 8.40 6.64 2daiA15 ALA 68 HA 0.02 -0.04 0.35 -0.75 4.34 3.92 2daiA15 ALA 68 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 2daiA15 GLU 69 H -0.09 0.43 -0.52 -0.55 8.60 7.87 2daiA15 GLU 69 HA -0.03 0.16 0.84 -0.75 4.29 4.51 2daiA15 GLU 69 HB2 -0.05 -0.07 0.21 -0.04 2.09 2.14 2daiA15 GLU 69 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.91 2daiA15 GLU 69 HG2 -0.06 0.04 0.07 -0.04 2.34 2.35 2daiA15 GLU 69 HG3 -0.11 0.26 0.07 -0.04 2.34 2.52 2daiA15 ASP 70 H -0.06 0.70 -0.37 -0.55 8.40 8.12 2daiA15 ASP 70 HA -0.09 0.22 1.01 -0.75 4.63 5.01 2daiA15 ASP 70 HB2 -0.26 -0.05 0.04 -0.04 2.71 2.39 2daiA15 ASP 70 HB3 -0.07 -0.01 0.02 -0.04 2.70 2.59 2daiA15 PRO 71 HA 0.00 0.12 0.49 -0.51 4.44 4.54 2daiA15 PRO 71 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 2daiA15 PRO 71 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2daiA15 PRO 71 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2daiA15 PRO 71 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2daiA15 PRO 71 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 2daiA15 PRO 71 HD3 -0.05 0.29 0.19 -0.04 3.65 4.05 2daiA15 THR 72 H -0.01 0.08 -0.66 -0.55 8.28 7.14 2daiA15 THR 72 HA 0.04 0.14 0.75 -0.75 4.39 4.57 2daiA15 THR 72 HB 0.04 0.04 0.05 -0.04 4.32 4.41 2daiA15 THR 72 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 2daiA15 ILE 73 H 0.07 0.06 -0.07 -0.55 8.25 7.76 2daiA15 ILE 73 HA 0.25 0.20 0.89 -0.75 4.18 4.76 2daiA15 ILE 73 HB 0.12 0.09 0.02 -0.04 1.89 2.07 2daiA15 ILE 73 HG12 0.17 -0.11 -0.17 -0.04 1.49 1.34 2daiA15 ILE 73 HG13 0.37 -0.02 -0.17 -0.04 1.21 1.34 2daiA15 ILE 73 HG23 0.07 0.04 0.06 -0.04 0.93 1.06 2daiA15 ILE 73 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.97 2daiA15 ASP 74 H 0.09 -0.01 0.07 -0.55 8.40 8.00 2daiA15 ASP 74 HA 0.08 0.01 0.33 -0.75 4.63 4.29 2daiA15 ASP 74 HB2 0.06 -0.02 0.12 -0.04 2.71 2.82 2daiA15 ASP 74 HB3 0.05 0.13 -0.08 -0.04 2.70 2.76 2daiA15 THR 75 H 0.04 -0.00 0.10 -0.55 8.28 7.86 2daiA15 THR 75 HA 0.04 0.22 0.48 -0.75 4.39 4.38 2daiA15 THR 75 HB 0.02 -0.08 0.01 -0.04 4.32 4.23 2daiA15 THR 75 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2daiA15 PRO 76 HA 0.02 0.05 0.51 -0.51 4.44 4.51 2daiA15 PRO 76 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 2daiA15 PRO 76 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2daiA15 PRO 76 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 2daiA15 PRO 76 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 2daiA15 PRO 76 HD2 0.03 0.04 0.12 -0.04 3.68 3.83 2daiA15 PRO 76 HD3 0.04 0.22 0.18 -0.04 3.65 4.05 2daiA15 LEU 77 H 0.02 0.17 0.20 -0.55 8.37 8.21 2daiA15 LEU 77 HA 0.01 -0.05 0.28 -0.75 4.35 3.84 2daiA15 LEU 77 HB2 0.01 0.00 0.16 -0.04 1.64 1.77 2daiA15 LEU 77 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2daiA15 LEU 77 HG 0.01 0.06 0.06 -0.04 1.64 1.73 2daiA15 LEU 77 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2daiA15 LEU 77 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2daiA15 SER 78 H 0.01 0.06 0.03 -0.55 8.46 8.01 2daiA15 SER 78 HA 0.01 0.12 0.69 -0.75 4.49 4.55 2daiA15 SER 78 HB2 0.01 0.22 -0.13 -0.04 3.95 4.01 2daiA15 SER 78 HB3 0.01 -0.07 0.23 -0.04 3.93 4.06 2daiA15 GLY 79 H 0.01 0.08 0.01 -0.55 8.43 7.98 2daiA15 GLY 79 HA2 0.00 0.10 0.62 -0.51 4.01 4.23 2daiA15 GLY 79 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2daiA15 PRO 80 HA 0.00 0.12 0.51 -0.51 4.44 4.56 2daiA15 PRO 80 HB2 0.00 0.15 0.09 -0.04 2.28 2.48 2daiA15 PRO 80 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2daiA15 PRO 80 HG2 0.00 0.04 0.01 -0.04 2.03 2.05 2daiA15 PRO 80 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2daiA15 PRO 80 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 2daiA15 PRO 80 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 2daiA15 SER 81 H 0.00 0.20 0.22 -0.55 8.46 8.33 2daiA15 SER 81 HA 0.00 0.17 0.92 -0.75 4.49 4.83 2daiA15 SER 81 HB2 0.00 0.05 -0.10 -0.04 3.95 3.86 2daiA15 SER 81 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2daiA15 SER 82 H 0.00 0.06 0.09 -0.55 8.46 8.06 2daiA15 SER 82 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 2daiA15 SER 82 HB2 0.00 0.23 -0.07 -0.04 3.95 4.07 2daiA15 SER 82 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2daiA15 GLY 83 H 0.00 0.07 0.04 -0.55 8.43 7.99 2daiA15 GLY 83 HA2 0.00 0.29 0.64 -0.51 4.01 4.43 2daiA15 GLY 83 HA3 0.00 0.04 0.12 -0.51 4.01 3.67