============================================================================= 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 -7.638 -35.230 7.636 -99.200 -91.000 PHE 41 1.000 2.938 1.153 -6.746 -99.200 -91.000 HIS 54 0.900 1.921 -4.173 11.134 -99.200 -91.000 TRP 63 1.040 1.915 5.859 2.911 -99.200 -91.000 TRP6 63 1.020 4.000 6.241 1.901 -99.200 -91.000 HIS 67 0.900 2.334 9.082 2.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daiA12 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.66 2daiA12 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.60 2daiA12 SER 2 H 0.00 0.27 0.19 -0.55 8.46 8.37 2daiA12 SER 2 HA 0.00 0.06 0.39 -0.75 4.49 4.19 2daiA12 SER 2 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2daiA12 SER 2 HB3 0.00 0.28 0.06 -0.04 3.93 4.23 2daiA12 SER 3 H 0.00 0.33 0.24 -0.55 8.46 8.49 2daiA12 SER 3 HA 0.00 0.09 0.52 -0.75 4.49 4.34 2daiA12 SER 3 HB2 0.00 -0.06 -0.23 -0.04 3.95 3.62 2daiA12 SER 3 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2daiA12 GLY 4 H 0.00 0.20 0.17 -0.55 8.43 8.26 2daiA12 GLY 4 HA2 0.00 0.17 0.76 -0.51 4.01 4.44 2daiA12 GLY 4 HA3 0.00 0.03 0.35 -0.51 4.01 3.89 2daiA12 SER 5 H 0.00 0.23 0.23 -0.55 8.46 8.37 2daiA12 SER 5 HA 0.00 0.21 0.86 -0.75 4.49 4.80 2daiA12 SER 5 HB2 0.00 -0.00 -0.16 -0.04 3.95 3.75 2daiA12 SER 5 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2daiA12 SER 6 H 0.00 0.31 0.24 -0.55 8.46 8.47 2daiA12 SER 6 HA 0.00 0.11 0.72 -0.75 4.49 4.57 2daiA12 SER 6 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2daiA12 SER 6 HB3 0.00 0.00 -0.23 -0.04 3.93 3.66 2daiA12 GLY 7 H 0.00 0.09 0.12 -0.55 8.43 8.10 2daiA12 GLY 7 HA2 0.00 0.22 0.86 -0.51 4.01 4.59 2daiA12 GLY 7 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 2daiA12 ASP 8 H 0.00 0.28 0.21 -0.55 8.40 8.35 2daiA12 ASP 8 HA 0.00 0.02 0.40 -0.75 4.63 4.30 2daiA12 ASP 8 HB2 0.00 -0.05 -0.38 -0.04 2.71 2.24 2daiA12 ASP 8 HB3 0.00 0.14 -0.03 -0.04 2.70 2.77 2daiA12 ALA 9 H 0.00 0.14 0.15 -0.55 8.40 8.15 2daiA12 ALA 9 HA 0.01 0.20 0.91 -0.75 4.34 4.70 2daiA12 ALA 9 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2daiA12 VAL 10 H 0.01 0.06 0.00 -0.55 8.24 7.76 2daiA12 VAL 10 HA 0.01 0.22 0.85 -0.75 4.13 4.45 2daiA12 VAL 10 HB 0.01 0.06 0.18 -0.04 2.12 2.32 2daiA12 VAL 10 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 2daiA12 VAL 10 HG23 0.01 0.03 0.03 -0.04 0.95 0.99 2daiA12 GLU 11 H 0.02 0.25 0.15 -0.55 8.60 8.46 2daiA12 GLU 11 HA 0.03 0.03 0.45 -0.75 4.29 4.04 2daiA12 GLU 11 HB2 0.02 0.15 -0.33 -0.04 2.09 1.89 2daiA12 GLU 11 HB3 0.02 -0.02 -0.09 -0.04 1.99 1.87 2daiA12 GLU 11 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.31 2daiA12 GLU 11 HG3 0.04 -0.06 0.17 -0.04 2.34 2.45 2daiA12 LEU 12 H 0.05 0.25 0.20 -0.55 8.37 8.32 2daiA12 LEU 12 HA 0.07 0.20 0.95 -0.75 4.35 4.82 2daiA12 LEU 12 HB2 0.03 -0.02 0.04 -0.04 1.64 1.64 2daiA12 LEU 12 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 2daiA12 LEU 12 HG 0.03 0.10 0.03 -0.04 1.64 1.76 2daiA12 LEU 12 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.62 2daiA12 LEU 12 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2daiA12 PHE 13 H 0.17 0.20 0.11 -0.55 8.34 8.27 2daiA12 PHE 13 HA -0.00 0.20 0.99 -0.75 4.62 5.05 2daiA12 PHE 13 HB2 -0.00 -0.00 -0.01 -0.04 3.15 3.09 2daiA12 PHE 13 HB3 -0.00 0.00 0.20 -0.04 3.06 3.23 2daiA12 PHE 13 HD2 -0.00 0.01 -0.00 -0.04 7.28 7.24 2daiA12 PHE 13 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2daiA12 PHE 13 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 2daiA12 LYS 14 H -0.18 0.33 0.14 -0.55 8.42 8.15 2daiA12 LYS 14 HA -0.20 0.16 0.80 -0.75 4.32 4.33 2daiA12 LYS 14 HB2 -0.05 -0.07 -0.21 -0.04 1.87 1.51 2daiA12 LYS 14 HB3 -0.07 0.00 -0.09 -0.04 1.79 1.59 2daiA12 LYS 14 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 2daiA12 LYS 14 HG3 -0.05 0.13 0.13 -0.04 1.46 1.63 2daiA12 LYS 14 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 2daiA12 LYS 14 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2daiA12 LYS 14 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2daiA12 LYS 14 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 2daiA12 LYS 15 H -0.17 0.30 0.17 -0.55 8.42 8.16 2daiA12 LYS 15 HA -0.13 0.11 0.75 -0.75 4.32 4.29 2daiA12 LYS 15 HB2 -0.31 0.00 -0.23 -0.04 1.87 1.30 2daiA12 LYS 15 HB3 -0.18 0.02 -0.04 -0.04 1.79 1.54 2daiA12 LYS 15 HG2 -0.09 0.04 -0.00 -0.04 1.46 1.37 2daiA12 LYS 15 HG3 -0.08 0.01 0.12 -0.04 1.46 1.46 2daiA12 LYS 15 HD2 -0.13 0.06 0.11 -0.04 1.69 1.69 2daiA12 LYS 15 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 2daiA12 LYS 15 HE2 -0.05 0.03 0.07 -0.04 2.99 3.00 2daiA12 LYS 15 HE3 -0.06 -0.03 0.10 -0.04 2.99 2.97 2daiA12 ALA 16 H -0.06 0.13 0.12 -0.55 8.40 8.04 2daiA12 ALA 16 HA -0.04 0.11 0.63 -0.75 4.34 4.28 2daiA12 ALA 16 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 2daiA12 ASN 17 H -0.03 0.08 0.15 -0.55 8.53 8.19 2daiA12 ASN 17 HA -0.02 0.12 0.34 -0.75 4.76 4.44 2daiA12 ASN 17 HB2 -0.02 0.02 0.12 -0.04 2.88 2.97 2daiA12 ASN 17 HB3 -0.01 -0.13 0.17 -0.04 2.79 2.77 2daiA12 ASN 17 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2daiA12 ASN 17 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 2daiA12 ALA 18 H -0.02 -0.01 -0.01 -0.55 8.40 7.82 2daiA12 ALA 18 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 2daiA12 ALA 18 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.27 2daiA12 MET 19 H -0.01 0.23 0.15 -0.55 8.47 8.29 2daiA12 MET 19 HA -0.01 0.08 0.43 -0.75 4.52 4.26 2daiA12 MET 19 HB2 -0.01 0.03 -0.58 -0.04 2.15 1.55 2daiA12 MET 19 HB3 -0.01 0.06 -0.12 -0.04 2.03 1.93 2daiA12 MET 19 HG2 -0.01 -0.08 0.17 -0.04 2.63 2.68 2daiA12 MET 19 HG3 -0.01 0.10 0.05 -0.04 2.56 2.66 2daiA12 MET 19 HE3 -0.00 0.02 -0.14 -0.04 2.10 1.94 2daiA12 LEU 20 H -0.00 0.11 0.03 -0.55 8.37 7.96 2daiA12 LEU 20 HA -0.00 0.24 0.89 -0.75 4.35 4.73 2daiA12 LEU 20 HB2 -0.00 0.02 -0.10 -0.04 1.64 1.51 2daiA12 LEU 20 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 2daiA12 LEU 20 HG 0.00 0.09 0.07 -0.04 1.64 1.77 2daiA12 LEU 20 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 2daiA12 LEU 20 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2daiA12 ASP 21 H 0.00 0.15 -0.03 -0.55 8.40 7.97 2daiA12 ASP 21 HA -0.01 0.05 0.40 -0.75 4.63 4.32 2daiA12 ASP 21 HB2 -0.00 0.24 -0.10 -0.04 2.71 2.81 2daiA12 ASP 21 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 2daiA12 GLU 22 H -0.01 0.19 0.06 -0.55 8.60 8.29 2daiA12 GLU 22 HA -0.00 0.23 0.98 -0.75 4.29 4.75 2daiA12 GLU 22 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.20 2daiA12 GLU 22 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 2daiA12 GLU 22 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 2daiA12 GLU 22 HG3 0.00 -0.12 -0.13 -0.04 2.34 2.05 2daiA12 ASP 23 H -0.01 0.33 0.06 -0.55 8.40 8.23 2daiA12 ASP 23 HA -0.02 0.17 1.03 -0.75 4.63 5.06 2daiA12 ASP 23 HB2 -0.03 -0.05 -0.06 -0.04 2.71 2.53 2daiA12 ASP 23 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 2daiA12 GLU 24 H -0.02 0.12 0.11 -0.55 8.60 8.27 2daiA12 GLU 24 HA -0.02 0.10 0.58 -0.75 4.29 4.19 2daiA12 GLU 24 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.11 2daiA12 GLU 24 HB3 -0.01 0.14 0.03 -0.04 1.99 2.11 2daiA12 GLU 24 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2daiA12 GLU 24 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.19 2daiA12 ASP 25 H -0.02 0.09 0.18 -0.55 8.40 8.10 2daiA12 ASP 25 HA -0.05 0.11 0.51 -0.75 4.63 4.44 2daiA12 ASP 25 HB2 -0.03 0.00 0.02 -0.04 2.71 2.66 2daiA12 ASP 25 HB3 -0.03 0.03 0.11 -0.04 2.70 2.77 2daiA12 GLU 26 H -0.04 0.11 0.13 -0.55 8.60 8.26 2daiA12 GLU 26 HA -0.02 0.06 0.40 -0.75 4.29 3.97 2daiA12 GLU 26 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.01 2daiA12 GLU 26 HB3 -0.02 0.21 0.05 -0.04 1.99 2.18 2daiA12 GLU 26 HG2 -0.03 -0.06 -0.09 -0.04 2.34 2.12 2daiA12 GLU 26 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 2daiA12 ARG 27 H -0.04 0.27 0.22 -0.55 8.46 8.36 2daiA12 ARG 27 HA -0.03 0.19 0.82 -0.75 4.34 4.55 2daiA12 ARG 27 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 2daiA12 ARG 27 HB3 -0.03 0.07 0.07 -0.04 1.80 1.87 2daiA12 ARG 27 HG2 -0.02 0.08 0.11 -0.04 1.67 1.81 2daiA12 ARG 27 HG3 -0.02 -0.02 -0.31 -0.04 1.67 1.28 2daiA12 ARG 27 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2daiA12 ARG 27 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 2daiA12 VAL 28 H -0.04 0.11 0.13 -0.55 8.24 7.90 2daiA12 VAL 28 HA -0.07 0.13 0.57 -0.75 4.13 4.00 2daiA12 VAL 28 HB -0.05 0.00 0.04 -0.04 2.12 2.08 2daiA12 VAL 28 HG13 -0.08 0.07 0.15 -0.04 0.97 1.08 2daiA12 VAL 28 HG23 -0.06 0.02 0.04 -0.04 0.95 0.90 2daiA12 ASP 29 H -0.07 0.13 0.16 -0.55 8.40 8.08 2daiA12 ASP 29 HA -0.04 0.21 0.71 -0.75 4.63 4.75 2daiA12 ASP 29 HB2 -0.07 0.14 0.11 -0.04 2.71 2.86 2daiA12 ASP 29 HB3 -0.05 -0.12 0.02 -0.04 2.70 2.51 2daiA12 GLU 30 H -0.03 0.17 0.18 -0.55 8.60 8.37 2daiA12 GLU 30 HA -0.02 0.20 0.70 -0.75 4.29 4.41 2daiA12 GLU 30 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 2daiA12 GLU 30 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2daiA12 GLU 30 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.10 2daiA12 GLU 30 HG3 -0.02 0.06 0.00 -0.04 2.34 2.34 2daiA12 ALA 31 H -0.02 0.10 0.10 -0.55 8.40 8.03 2daiA12 ALA 31 HA -0.01 0.12 0.33 -0.75 4.34 4.03 2daiA12 ALA 31 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2daiA12 ALA 32 H -0.03 0.02 -0.38 -0.55 8.40 7.47 2daiA12 ALA 32 HA -0.03 0.09 0.34 -0.75 4.34 3.98 2daiA12 ALA 32 HB3 -0.05 0.02 -0.12 -0.04 1.41 1.22 2daiA12 LEU 33 H -0.04 0.21 -0.28 -0.55 8.37 7.71 2daiA12 LEU 33 HA -0.04 -0.00 0.25 -0.75 4.35 3.80 2daiA12 LEU 33 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 2daiA12 LEU 33 HB3 -0.02 0.04 0.20 -0.04 1.64 1.81 2daiA12 LEU 33 HG 0.00 0.00 -0.20 -0.04 1.64 1.41 2daiA12 LEU 33 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2daiA12 LEU 33 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2daiA12 ARG 34 H -0.01 0.89 -0.27 -0.55 8.46 8.51 2daiA12 ARG 34 HA 0.01 -0.04 0.28 -0.75 4.34 3.83 2daiA12 ARG 34 HB2 -0.00 0.11 0.07 -0.04 1.90 2.03 2daiA12 ARG 34 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2daiA12 ARG 34 HG2 0.00 -0.00 -0.04 -0.04 1.67 1.59 2daiA12 ARG 34 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2daiA12 ARG 34 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.16 2daiA12 ARG 34 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.04 2daiA12 GLN 35 H -0.01 0.44 -0.16 -0.55 8.47 8.21 2daiA12 GLN 35 HA 0.02 -0.01 0.36 -0.75 4.36 3.97 2daiA12 GLN 35 HB2 -0.02 0.06 0.17 -0.04 2.15 2.31 2daiA12 GLN 35 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 2daiA12 GLN 35 HG2 -0.00 0.01 0.12 -0.04 2.40 2.49 2daiA12 GLN 35 HG3 -0.02 -0.08 0.12 -0.04 2.39 2.38 2daiA12 GLN 35 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2daiA12 GLN 35 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2daiA12 LEU 36 H -0.02 0.38 -0.14 -0.55 8.37 8.04 2daiA12 LEU 36 HA 0.03 0.04 0.43 -0.75 4.35 4.09 2daiA12 LEU 36 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 2daiA12 LEU 36 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.42 2daiA12 LEU 36 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 2daiA12 LEU 36 HD13 -0.15 -0.03 -0.09 -0.04 0.93 0.61 2daiA12 LEU 36 HD23 -0.61 0.05 -0.03 -0.04 0.89 0.26 2daiA12 THR 37 H 0.06 0.58 0.07 -0.55 8.28 8.44 2daiA12 THR 37 HA 0.12 0.07 0.42 -0.75 4.39 4.24 2daiA12 THR 37 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 2daiA12 THR 37 HG23 0.04 -0.05 -0.09 -0.04 1.22 1.08 2daiA12 GLU 38 H 0.06 0.70 -0.49 -0.55 8.60 8.32 2daiA12 GLU 38 HA 0.04 -0.05 0.37 -0.75 4.29 3.89 2daiA12 GLU 38 HB2 0.04 0.18 0.19 -0.04 2.09 2.46 2daiA12 GLU 38 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 2daiA12 GLU 38 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.25 2daiA12 GLU 38 HG3 0.02 -0.09 -0.12 -0.04 2.34 2.11 2daiA12 MET 39 H 0.13 0.49 0.02 -0.55 8.47 8.56 2daiA12 MET 39 HA 0.08 -0.03 0.47 -0.75 4.52 4.29 2daiA12 MET 39 HB2 0.40 0.09 0.27 -0.04 2.15 2.86 2daiA12 MET 39 HB3 0.27 -0.07 -0.03 -0.04 2.03 2.16 2daiA12 MET 39 HG2 0.10 -0.03 0.06 -0.04 2.63 2.72 2daiA12 MET 39 HG3 0.13 -0.01 0.03 -0.04 2.56 2.67 2daiA12 MET 39 HE3 0.21 -0.01 -0.03 -0.04 2.10 2.23 2daiA12 GLY 40 H 0.20 0.26 -0.01 -0.55 8.43 8.34 2daiA12 GLY 40 HA2 -0.02 0.07 0.22 -0.51 4.01 3.78 2daiA12 GLY 40 HA3 -0.11 0.11 0.74 -0.51 4.01 4.24 2daiA12 PHE 41 H 0.21 0.20 0.01 -0.55 8.34 8.21 2daiA12 PHE 41 HA 0.03 0.30 0.92 -0.75 4.62 5.12 2daiA12 PHE 41 HB2 0.03 -0.12 -0.25 -0.04 3.15 2.77 2daiA12 PHE 41 HB3 0.04 -0.01 -0.09 -0.04 3.06 2.96 2daiA12 PHE 41 HD2 0.05 0.03 -0.06 -0.04 7.28 7.25 2daiA12 PHE 41 HE2 0.05 0.03 -0.12 -0.04 7.38 7.29 2daiA12 PHE 41 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 2daiA12 PRO 42 HA 0.07 0.13 0.59 -0.51 4.44 4.72 2daiA12 PRO 42 HB2 0.08 -0.17 0.05 -0.04 2.28 2.20 2daiA12 PRO 42 HB3 0.06 0.14 0.11 -0.04 2.02 2.29 2daiA12 PRO 42 HG2 0.15 -0.05 0.13 -0.04 2.03 2.21 2daiA12 PRO 42 HG3 0.09 0.18 0.10 -0.04 2.03 2.36 2daiA12 PRO 42 HD2 0.32 0.06 0.19 -0.04 3.68 4.22 2daiA12 PRO 42 HD3 0.10 0.30 0.22 -0.04 3.65 4.24 2daiA12 GLU 43 H 0.05 0.25 0.20 -0.55 8.60 8.55 2daiA12 GLU 43 HA 0.04 0.07 0.32 -0.75 4.29 3.96 2daiA12 GLU 43 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 2daiA12 GLU 43 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2daiA12 GLU 43 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2daiA12 GLU 43 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2daiA12 ASN 44 H 0.04 0.11 -0.13 -0.55 8.53 8.01 2daiA12 ASN 44 HA 0.02 0.07 0.30 -0.75 4.76 4.40 2daiA12 ASN 44 HB2 0.05 0.13 -0.04 -0.04 2.88 2.98 2daiA12 ASN 44 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 2daiA12 ASN 44 HD21 0.07 0.15 -0.00 -0.04 7.03 7.21 2daiA12 ASN 44 HD22 0.07 0.07 0.03 -0.04 7.74 7.87 2daiA12 ARG 45 H 0.09 0.09 -0.21 -0.55 8.46 7.87 2daiA12 ARG 45 HA 0.11 0.08 0.45 -0.75 4.34 4.23 2daiA12 ARG 45 HB2 0.18 0.04 0.14 -0.04 1.90 2.21 2daiA12 ARG 45 HB3 0.29 0.00 -0.02 -0.04 1.80 2.03 2daiA12 ARG 45 HG2 0.19 0.05 0.01 -0.04 1.67 1.89 2daiA12 ARG 45 HG3 0.12 -0.08 0.04 -0.04 1.67 1.70 2daiA12 ARG 45 HD2 0.17 0.01 0.03 -0.04 3.22 3.40 2daiA12 ARG 45 HD3 0.15 0.08 -0.02 -0.04 3.22 3.39 2daiA12 ALA 46 H 0.10 0.92 0.04 -0.55 8.40 8.91 2daiA12 ALA 46 HA -0.03 -0.02 0.24 -0.75 4.34 3.78 2daiA12 ALA 46 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.28 2daiA12 THR 47 H -0.01 1.00 -0.32 -0.55 8.28 8.41 2daiA12 THR 47 HA -0.07 -0.08 0.44 -0.75 4.39 3.93 2daiA12 THR 47 HB -0.02 0.26 0.15 -0.04 4.32 4.67 2daiA12 THR 47 HG23 -0.04 -0.04 -0.07 -0.04 1.22 1.02 2daiA12 LYS 48 H -0.06 0.47 -0.02 -0.55 8.42 8.26 2daiA12 LYS 48 HA -0.14 -0.01 0.50 -0.75 4.32 3.91 2daiA12 LYS 48 HB2 -0.03 0.03 0.13 -0.04 1.87 1.95 2daiA12 LYS 48 HB3 -0.03 0.04 0.29 -0.04 1.79 2.04 2daiA12 LYS 48 HG2 -0.25 -0.10 -0.24 -0.04 1.46 0.83 2daiA12 LYS 48 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 2daiA12 LYS 48 HD2 0.21 0.04 -0.01 -0.04 1.69 1.88 2daiA12 LYS 48 HD3 -0.24 -0.03 -0.13 -0.04 1.68 1.24 2daiA12 LYS 48 HE2 0.64 -0.03 -0.10 -0.04 2.99 3.45 2daiA12 LYS 48 HE3 0.13 -0.02 -0.10 -0.04 2.99 2.96 2daiA12 ALA 49 H -0.31 0.74 0.07 -0.55 8.40 8.35 2daiA12 ALA 49 HA -1.94 -0.01 0.25 -0.75 4.34 1.88 2daiA12 ALA 49 HB3 -0.23 0.01 -0.08 -0.04 1.41 1.07 2daiA12 LEU 50 H -0.26 0.52 -0.70 -0.55 8.37 7.38 2daiA12 LEU 50 HA -0.21 -0.05 0.41 -0.75 4.35 3.75 2daiA12 LEU 50 HB2 -0.14 0.30 0.24 -0.04 1.64 1.99 2daiA12 LEU 50 HB3 -0.13 -0.16 0.04 -0.04 1.64 1.35 2daiA12 LEU 50 HG -0.14 0.12 -0.01 -0.04 1.64 1.57 2daiA12 LEU 50 HD13 -0.08 -0.06 -0.15 -0.04 0.93 0.60 2daiA12 LEU 50 HD23 -0.10 -0.05 -0.28 -0.04 0.89 0.41 2daiA12 GLN 51 H -0.19 0.60 0.13 -0.55 8.47 8.47 2daiA12 GLN 51 HA -0.13 -0.06 0.35 -0.75 4.36 3.75 2daiA12 GLN 51 HB2 -0.16 0.10 0.15 -0.04 2.15 2.20 2daiA12 GLN 51 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 2daiA12 GLN 51 HG2 -0.11 -0.14 0.13 -0.04 2.40 2.24 2daiA12 GLN 51 HG3 -0.11 0.23 0.15 -0.04 2.39 2.62 2daiA12 GLN 51 HE21 -0.06 0.03 -0.06 -0.04 6.97 6.83 2daiA12 GLN 51 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 2daiA12 LEU 52 H -0.38 0.57 -0.37 -0.55 8.37 7.64 2daiA12 LEU 52 HA -0.16 0.05 0.53 -0.75 4.35 4.03 2daiA12 LEU 52 HB2 -0.90 0.06 0.00 -0.04 1.64 0.77 2daiA12 LEU 52 HB3 -0.36 -0.04 0.02 -0.04 1.64 1.21 2daiA12 LEU 52 HG -0.24 -0.00 -0.10 -0.04 1.64 1.26 2daiA12 LEU 52 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.55 2daiA12 LEU 52 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2daiA12 ASN 53 H -0.33 0.41 -0.20 -0.55 8.53 7.87 2daiA12 ASN 53 HA -0.12 0.13 0.77 -0.75 4.76 4.79 2daiA12 ASN 53 HB2 -0.23 0.08 0.21 -0.04 2.88 2.90 2daiA12 ASN 53 HB3 -0.10 -0.26 0.21 -0.04 2.79 2.60 2daiA12 ASN 53 HD21 -0.75 0.20 -0.08 -0.04 7.03 6.36 2daiA12 ASN 53 HD22 -0.74 -0.09 -0.10 -0.04 7.74 6.76 2daiA12 HIS 54 H -0.01 0.29 -0.69 -0.55 8.41 7.46 2daiA12 HIS 54 HA -0.08 0.07 0.26 -0.75 4.63 4.12 2daiA12 HIS 54 HB2 -0.06 -0.01 -0.12 -0.04 3.26 3.04 2daiA12 HIS 54 HB3 -0.05 -0.00 0.05 -0.04 3.20 3.15 2daiA12 HIS 54 HD2 -0.05 0.06 0.05 -0.04 6.97 6.99 2daiA12 HIS 54 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.69 2daiA12 MET 55 H -0.12 0.85 -0.53 -0.55 8.47 8.12 2daiA12 MET 55 HA -0.12 -0.13 0.17 -0.75 4.52 3.69 2daiA12 MET 55 HB2 -0.17 0.11 -0.46 -0.04 2.15 1.59 2daiA12 MET 55 HB3 -0.10 -0.07 0.25 -0.04 2.03 2.08 2daiA12 MET 55 HG2 -0.09 -0.22 0.09 -0.04 2.63 2.37 2daiA12 MET 55 HG3 -0.11 0.02 -0.02 -0.04 2.56 2.41 2daiA12 MET 55 HE3 -0.12 0.00 -0.08 -0.04 2.10 1.87 2daiA12 SER 56 H -0.09 0.18 0.00 -0.55 8.46 8.00 2daiA12 SER 56 HA -0.04 0.20 0.96 -0.75 4.49 4.86 2daiA12 SER 56 HB2 -0.02 0.40 0.03 -0.04 3.95 4.31 2daiA12 SER 56 HB3 -0.05 -0.32 0.08 -0.04 3.93 3.61 2daiA12 VAL 57 H -0.04 0.19 0.15 -0.55 8.24 7.99 2daiA12 VAL 57 HA -0.08 0.11 0.46 -0.75 4.13 3.87 2daiA12 VAL 57 HB -0.03 0.01 0.16 -0.04 2.12 2.22 2daiA12 VAL 57 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.77 2daiA12 VAL 57 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 2daiA12 PRO 58 HA -0.02 0.18 0.51 -0.51 4.44 4.60 2daiA12 PRO 58 HB2 0.00 0.07 0.02 -0.04 2.28 2.32 2daiA12 PRO 58 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 2daiA12 PRO 58 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 2daiA12 PRO 58 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 2daiA12 PRO 58 HD2 -0.03 -0.01 0.15 -0.04 3.68 3.76 2daiA12 PRO 58 HD3 -0.02 0.14 0.22 -0.04 3.65 3.94 2daiA12 GLN 59 H -0.01 0.15 -0.03 -0.55 8.47 8.03 2daiA12 GLN 59 HA 0.03 0.06 0.29 -0.75 4.36 3.98 2daiA12 GLN 59 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 2daiA12 GLN 59 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.03 2daiA12 GLN 59 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 2daiA12 GLN 59 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 2daiA12 GLN 59 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 2daiA12 GLN 59 HE22 0.07 0.01 -0.03 -0.04 7.69 7.70 2daiA12 ALA 60 H -0.06 0.17 -0.40 -0.55 8.40 7.57 2daiA12 ALA 60 HA -0.06 0.01 0.21 -0.75 4.34 3.75 2daiA12 ALA 60 HB3 -0.15 0.01 -0.04 -0.04 1.41 1.19 2daiA12 MET 61 H -0.12 0.30 -0.51 -0.55 8.47 7.60 2daiA12 MET 61 HA -0.45 -0.02 0.29 -0.75 4.52 3.59 2daiA12 MET 61 HB2 -0.10 0.12 0.25 -0.04 2.15 2.38 2daiA12 MET 61 HB3 0.00 -0.06 0.18 -0.04 2.03 2.11 2daiA12 MET 61 HG2 0.17 -0.04 -0.06 -0.04 2.63 2.66 2daiA12 MET 61 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 2daiA12 MET 61 HE3 0.19 0.00 -0.04 -0.04 2.10 2.21 2daiA12 GLU 62 H 0.05 0.35 -0.02 -0.55 8.60 8.43 2daiA12 GLU 62 HA 0.09 0.02 0.39 -0.75 4.29 4.04 2daiA12 GLU 62 HB2 0.08 0.12 0.16 -0.04 2.09 2.41 2daiA12 GLU 62 HB3 0.09 -0.02 -0.02 -0.04 1.99 1.99 2daiA12 GLU 62 HG2 0.06 -0.01 0.04 -0.04 2.34 2.39 2daiA12 GLU 62 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2daiA12 TRP 63 H 0.24 0.55 -0.14 -0.55 7.97 8.07 2daiA12 TRP 63 HA 0.07 -0.04 0.38 -0.75 4.62 4.28 2daiA12 TRP 63 HB2 -0.07 -0.02 0.01 -0.04 3.23 3.11 2daiA12 TRP 63 HB3 -0.12 0.13 0.09 -0.04 3.23 3.29 2daiA12 TRP 63 HD1 -0.09 0.01 -0.04 -0.04 7.22 7.07 2daiA12 TRP 63 HE1 -0.33 0.01 -0.04 -0.04 10.20 9.80 2daiA12 TRP 63 HE3 -0.13 0.16 -0.52 -0.04 7.59 7.06 2daiA12 TRP 63 HZ2 -0.20 0.00 -0.07 -0.04 7.44 7.13 2daiA12 TRP 63 HZ3 -0.05 -0.01 -0.12 -0.04 7.13 6.92 2daiA12 TRP 63 HH2 -0.03 0.02 -0.07 -0.04 7.19 7.07 2daiA12 LEU 64 H 0.27 0.94 -0.15 -0.55 8.37 8.88 2daiA12 LEU 64 HA 0.33 -0.06 0.38 -0.75 4.35 4.26 2daiA12 LEU 64 HB2 0.01 0.18 0.10 -0.04 1.64 1.89 2daiA12 LEU 64 HB3 0.51 -0.04 -0.02 -0.04 1.64 2.05 2daiA12 LEU 64 HG 0.27 -0.01 -0.14 -0.04 1.64 1.71 2daiA12 LEU 64 HD13 -0.33 -0.02 -0.13 -0.04 0.93 0.41 2daiA12 LEU 64 HD23 0.39 -0.03 -0.14 -0.04 0.89 1.06 2daiA12 ILE 65 H 0.15 0.40 -0.23 -0.55 8.25 8.03 2daiA12 ILE 65 HA 0.12 0.07 0.59 -0.75 4.18 4.20 2daiA12 ILE 65 HB 0.09 0.04 0.24 -0.04 1.89 2.22 2daiA12 ILE 65 HG12 0.18 -0.03 -0.04 -0.04 1.49 1.56 2daiA12 ILE 65 HG13 0.29 0.16 -0.08 -0.04 1.21 1.54 2daiA12 ILE 65 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.88 2daiA12 ILE 65 HD13 0.12 -0.06 -0.28 -0.04 0.88 0.62 2daiA12 GLU 66 H 0.02 0.90 0.17 -0.55 8.60 9.14 2daiA12 GLU 66 HA -0.06 0.07 0.47 -0.75 4.29 4.02 2daiA12 GLU 66 HB2 -0.01 0.07 0.10 -0.04 2.09 2.20 2daiA12 GLU 66 HB3 -0.13 -0.01 -0.02 -0.04 1.99 1.78 2daiA12 GLU 66 HG2 -0.03 0.01 0.02 -0.04 2.34 2.29 2daiA12 GLU 66 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2daiA12 HIS 67 H -0.23 0.85 0.07 -0.55 8.41 8.55 2daiA12 HIS 67 HA -0.40 0.01 0.37 -0.75 4.63 3.85 2daiA12 HIS 67 HB2 -1.36 0.22 0.07 -0.04 3.26 2.15 2daiA12 HIS 67 HB3 -0.82 -0.12 0.06 -0.04 3.20 2.27 2daiA12 HIS 67 HD2 -1.07 -0.00 0.09 -0.04 6.97 5.94 2daiA12 HIS 67 HE1 0.21 -0.02 -0.02 -0.04 7.75 7.87 2daiA12 ALA 68 H -0.05 0.10 -1.22 -0.55 8.40 6.67 2daiA12 ALA 68 HA 0.03 -0.02 0.33 -0.75 4.34 3.93 2daiA12 ALA 68 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2daiA12 GLU 69 H -0.09 0.25 -0.85 -0.55 8.60 7.37 2daiA12 GLU 69 HA -0.04 0.19 0.90 -0.75 4.29 4.59 2daiA12 GLU 69 HB2 -0.06 0.02 0.09 -0.04 2.09 2.10 2daiA12 GLU 69 HB3 -0.05 -0.06 0.15 -0.04 1.99 1.99 2daiA12 GLU 69 HG2 -0.02 0.21 -0.24 -0.04 2.34 2.24 2daiA12 GLU 69 HG3 -0.03 -0.01 -0.17 -0.04 2.34 2.09 2daiA12 ASP 70 H -0.08 0.53 0.00 -0.55 8.40 8.31 2daiA12 ASP 70 HA -0.14 0.24 0.99 -0.75 4.63 4.97 2daiA12 ASP 70 HB2 -0.25 0.15 0.19 -0.04 2.71 2.76 2daiA12 ASP 70 HB3 -0.09 -0.29 -0.05 -0.04 2.70 2.23 2daiA12 PRO 71 HA -0.01 0.19 0.54 -0.51 4.44 4.65 2daiA12 PRO 71 HB2 -0.01 0.03 0.02 -0.04 2.28 2.29 2daiA12 PRO 71 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2daiA12 PRO 71 HG2 -0.03 -0.00 0.14 -0.04 2.03 2.10 2daiA12 PRO 71 HG3 -0.04 0.10 0.10 -0.04 2.03 2.16 2daiA12 PRO 71 HD2 -0.09 0.04 0.25 -0.04 3.68 3.83 2daiA12 PRO 71 HD3 -0.08 0.28 0.27 -0.04 3.65 4.07 2daiA12 THR 72 H 0.00 0.17 0.06 -0.55 8.28 7.96 2daiA12 THR 72 HA 0.05 0.07 0.34 -0.75 4.39 4.10 2daiA12 THR 72 HB 0.10 0.06 -0.01 -0.04 4.32 4.43 2daiA12 THR 72 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 2daiA12 ILE 73 H 0.09 0.03 -0.36 -0.55 8.25 7.45 2daiA12 ILE 73 HA 0.18 -0.02 0.23 -0.75 4.18 3.81 2daiA12 ILE 73 HB 0.10 -0.09 0.01 -0.04 1.89 1.87 2daiA12 ILE 73 HG12 0.18 -0.01 -0.02 -0.04 1.49 1.60 2daiA12 ILE 73 HG13 0.35 -0.07 0.01 -0.04 1.21 1.46 2daiA12 ILE 73 HG23 0.05 0.05 -0.13 -0.04 0.93 0.85 2daiA12 ILE 73 HD13 0.14 0.02 -0.08 -0.04 0.88 0.92 2daiA12 ASP 74 H 0.04 0.26 -0.63 -0.55 8.40 7.52 2daiA12 ASP 74 HA 0.04 0.01 0.68 -0.75 4.63 4.61 2daiA12 ASP 74 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2daiA12 ASP 74 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 2daiA12 THR 75 H 0.03 0.62 0.15 -0.55 8.28 8.52 2daiA12 THR 75 HA 0.02 -0.09 0.32 -0.75 4.39 3.89 2daiA12 THR 75 HB 0.04 0.18 -0.41 -0.04 4.32 4.09 2daiA12 THR 75 HG23 0.03 -0.04 -0.18 -0.04 1.22 0.99 2daiA12 PRO 76 HA 0.01 0.09 0.51 -0.51 4.44 4.54 2daiA12 PRO 76 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 2daiA12 PRO 76 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 2daiA12 PRO 76 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 2daiA12 PRO 76 HG3 0.01 0.00 0.06 -0.04 2.03 2.07 2daiA12 PRO 76 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 2daiA12 PRO 76 HD3 0.02 0.04 0.13 -0.04 3.65 3.80 2daiA12 LEU 77 H 0.01 0.25 0.22 -0.55 8.37 8.30 2daiA12 LEU 77 HA 0.01 -0.04 0.40 -0.75 4.35 3.97 2daiA12 LEU 77 HB2 0.01 0.01 0.17 -0.04 1.64 1.79 2daiA12 LEU 77 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 2daiA12 LEU 77 HG 0.02 0.05 0.04 -0.04 1.64 1.71 2daiA12 LEU 77 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 2daiA12 LEU 77 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 2daiA12 SER 78 H 0.01 0.02 0.18 -0.55 8.46 8.13 2daiA12 SER 78 HA 0.01 0.15 0.46 -0.75 4.49 4.36 2daiA12 SER 78 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 2daiA12 SER 78 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 2daiA12 GLY 79 H 0.01 0.09 0.16 -0.55 8.43 8.14 2daiA12 GLY 79 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 2daiA12 GLY 79 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 2daiA12 PRO 80 HA 0.00 0.09 0.43 -0.51 4.44 4.46 2daiA12 PRO 80 HB2 0.00 -0.00 0.18 -0.04 2.28 2.41 2daiA12 PRO 80 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2daiA12 PRO 80 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2daiA12 PRO 80 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2daiA12 PRO 80 HD2 0.01 0.19 0.13 -0.04 3.68 3.97 2daiA12 PRO 80 HD3 0.00 0.05 0.17 -0.04 3.65 3.84 2daiA12 SER 81 H 0.00 0.59 0.00 -0.55 8.46 8.51 2daiA12 SER 81 HA 0.01 0.10 0.93 -0.75 4.49 4.77 2daiA12 SER 81 HB2 0.01 0.08 -0.30 -0.04 3.95 3.70 2daiA12 SER 81 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 2daiA12 SER 82 H 0.00 0.12 0.02 -0.55 8.46 8.05 2daiA12 SER 82 HA 0.00 -0.07 0.35 -0.75 4.49 4.01 2daiA12 SER 82 HB2 0.00 0.20 -0.05 -0.04 3.95 4.06 2daiA12 SER 82 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2daiA12 GLY 83 H 0.00 0.02 -0.08 -0.55 8.43 7.83 2daiA12 GLY 83 HA2 0.00 0.23 0.35 -0.51 4.01 4.08 2daiA12 GLY 83 HA3 0.00 0.02 0.10 -0.51 4.01 3.62