============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 14 0.840 -9.399 0.598 7.744 -99.200 -91.000 PHE 26 1.000 -3.073 -4.044 1.856 -99.200 -91.000 HIS 38 0.900 3.182 8.192 -13.817 -99.200 -91.000 TRP 45 1.040 -6.410 0.564 -7.577 -99.200 -91.000 TRP6 45 1.020 -6.617 -1.265 -6.101 -99.200 -91.000 TRP 46 1.040 -0.492 5.129 -3.848 -99.200 -91.000 TRP6 46 1.020 -1.236 5.797 -1.711 -99.200 -91.000 HIS 51 0.900 5.728 -11.588 3.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2creA1 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 2creA1 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2creA1 SER 2 H 0.00 0.12 0.01 -0.55 8.46 8.05 2creA1 SER 2 HA 0.01 0.20 0.84 -0.75 4.49 4.78 2creA1 SER 2 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2creA1 SER 2 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2creA1 SER 3 H 0.00 0.30 -0.05 -0.55 8.46 8.17 2creA1 SER 3 HA 0.00 0.07 0.59 -0.75 4.49 4.40 2creA1 SER 3 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 2creA1 SER 3 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2creA1 GLY 4 H 0.01 0.21 0.16 -0.55 8.43 8.26 2creA1 GLY 4 HA2 0.03 -0.11 0.39 -0.51 4.01 3.81 2creA1 GLY 4 HA3 0.04 0.20 0.56 -0.51 4.01 4.29 2creA1 SER 5 H 0.04 0.03 0.20 -0.55 8.46 8.19 2creA1 SER 5 HA 0.02 0.05 0.46 -0.75 4.49 4.26 2creA1 SER 5 HB2 0.02 0.09 -0.30 -0.04 3.95 3.71 2creA1 SER 5 HB3 0.01 0.06 0.22 -0.04 3.93 4.18 2creA1 SER 6 H -0.00 -0.14 -0.19 -0.55 8.46 7.58 2creA1 SER 6 HA -0.01 0.15 0.45 -0.75 4.49 4.33 2creA1 SER 6 HB2 -0.03 -0.15 0.08 -0.04 3.95 3.82 2creA1 SER 6 HB3 -0.02 0.09 -0.07 -0.04 3.93 3.89 2creA1 GLY 7 H -0.04 -0.12 -0.04 -0.55 8.43 7.69 2creA1 GLY 7 HA2 -0.04 0.21 0.35 -0.51 4.01 4.02 2creA1 GLY 7 HA3 -0.03 0.18 0.88 -0.51 4.01 4.53 2creA1 LEU 8 H -0.09 0.55 0.18 -0.55 8.37 8.46 2creA1 LEU 8 HA -0.08 0.23 0.82 -0.75 4.35 4.56 2creA1 LEU 8 HB2 -0.20 -0.04 0.04 -0.04 1.64 1.40 2creA1 LEU 8 HB3 -0.17 0.03 0.06 -0.04 1.64 1.52 2creA1 LEU 8 HG -0.14 -0.02 -0.03 -0.04 1.64 1.40 2creA1 LEU 8 HD13 -0.08 0.02 0.03 -0.04 0.93 0.85 2creA1 LEU 8 HD23 -0.07 0.00 -0.32 -0.04 0.89 0.45 2creA1 LEU 9 H -0.10 0.25 0.19 -0.55 8.37 8.16 2creA1 LEU 9 HA -0.08 0.18 1.12 -0.75 4.35 4.82 2creA1 LEU 9 HB2 -0.06 0.02 0.10 -0.04 1.64 1.66 2creA1 LEU 9 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.56 2creA1 LEU 9 HG -0.05 -0.04 -0.25 -0.04 1.64 1.26 2creA1 LEU 9 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 2creA1 LEU 9 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.67 2creA1 ALA 10 H -0.09 0.73 0.34 -0.55 8.40 8.83 2creA1 ALA 10 HA -0.09 0.15 0.98 -0.75 4.34 4.63 2creA1 ALA 10 HB3 -0.12 -0.00 -0.15 -0.04 1.41 1.09 2creA1 ARG 11 H -0.04 0.40 0.25 -0.55 8.46 8.52 2creA1 ARG 11 HA -0.06 0.23 0.87 -0.75 4.34 4.62 2creA1 ARG 11 HB2 -0.04 0.05 0.04 -0.04 1.90 1.91 2creA1 ARG 11 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 2creA1 ARG 11 HG2 -0.06 0.01 -0.13 -0.04 1.67 1.44 2creA1 ARG 11 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 2creA1 ARG 11 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 2creA1 ARG 11 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 2creA1 ALA 12 H -0.06 0.14 0.14 -0.55 8.40 8.07 2creA1 ALA 12 HA -0.09 0.30 0.99 -0.75 4.34 4.79 2creA1 ALA 12 HB3 -0.04 -0.03 -0.06 -0.04 1.41 1.24 2creA1 LEU 13 H -0.04 0.61 0.19 -0.55 8.37 8.58 2creA1 LEU 13 HA -0.32 0.02 0.45 -0.75 4.35 3.74 2creA1 LEU 13 HB2 -0.23 0.07 0.05 -0.04 1.64 1.49 2creA1 LEU 13 HB3 -0.68 -0.02 0.11 -0.04 1.64 1.00 2creA1 LEU 13 HG -0.03 0.03 -0.06 -0.04 1.64 1.53 2creA1 LEU 13 HD13 0.10 0.01 -0.17 -0.04 0.93 0.83 2creA1 LEU 13 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.69 2creA1 TYR 14 H 0.11 0.17 -0.33 -0.55 8.29 7.68 2creA1 TYR 14 HA 0.06 0.03 0.56 -0.75 4.56 4.46 2creA1 TYR 14 HB2 0.06 0.03 -0.07 -0.04 3.06 3.04 2creA1 TYR 14 HB3 0.03 -0.00 0.10 -0.04 2.98 3.07 2creA1 TYR 14 HD2 0.03 -0.04 -0.02 -0.04 7.15 7.08 2creA1 TYR 14 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2creA1 ASP 15 H 0.15 0.09 0.14 -0.55 8.40 8.24 2creA1 ASP 15 HA 0.14 0.03 0.32 -0.75 4.63 4.36 2creA1 ASP 15 HB2 -0.02 0.21 0.12 -0.04 2.71 2.98 2creA1 ASP 15 HB3 0.05 -0.28 0.28 -0.04 2.70 2.70 2creA1 ASN 16 H -0.47 0.73 0.33 -0.55 8.53 8.57 2creA1 ASN 16 HA -0.20 0.13 0.96 -0.75 4.76 4.89 2creA1 ASN 16 HB2 -0.93 0.02 0.01 -0.04 2.88 1.94 2creA1 ASN 16 HB3 -1.74 -0.13 0.22 -0.04 2.79 1.10 2creA1 ASN 16 HD21 -0.23 0.23 0.18 -0.04 7.03 7.17 2creA1 ASN 16 HD22 0.11 -0.16 0.02 -0.04 7.74 7.66 2creA1 CYS 17 H -0.10 0.14 0.04 -0.55 8.50 8.04 2creA1 CYS 17 HA -0.09 0.25 0.93 -0.75 4.58 4.92 2creA1 CYS 17 HB2 -0.05 -0.02 -0.07 -0.04 2.97 2.79 2creA1 CYS 17 HB3 -0.03 -0.04 0.17 -0.04 2.97 3.02 2creA1 PRO 18 HA 0.01 -0.05 0.41 -0.51 4.44 4.30 2creA1 PRO 18 HB2 -0.01 0.22 -0.19 -0.04 2.28 2.26 2creA1 PRO 18 HB3 0.02 -0.05 -0.17 -0.04 2.02 1.79 2creA1 PRO 18 HG2 -0.03 0.04 -0.15 -0.04 2.03 1.85 2creA1 PRO 18 HG3 -0.02 0.02 -0.96 -0.04 2.03 1.03 2creA1 PRO 18 HD2 -0.08 0.13 0.15 -0.04 3.68 3.83 2creA1 PRO 18 HD3 -0.15 0.14 -0.33 -0.04 3.65 3.26 2creA1 ASP 19 H -0.01 0.04 0.18 -0.55 8.40 8.06 2creA1 ASP 19 HA -0.01 0.22 0.71 -0.75 4.63 4.79 2creA1 ASP 19 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 2creA1 ASP 19 HB3 -0.01 -0.06 0.11 -0.04 2.70 2.69 2creA1 CYS 20 H -0.03 -0.03 0.04 -0.55 8.50 7.93 2creA1 CYS 20 HA -0.03 0.28 0.88 -0.75 4.58 4.96 2creA1 CYS 20 HB2 -0.05 0.02 -0.06 -0.04 2.97 2.85 2creA1 CYS 20 HB3 -0.07 -0.10 -0.01 -0.04 2.97 2.76 2creA1 SER 21 H -0.03 0.12 0.13 -0.55 8.46 8.14 2creA1 SER 21 HA -0.01 0.19 0.41 -0.75 4.49 4.32 2creA1 SER 21 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2creA1 SER 21 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2creA1 ASP 22 H -0.06 -0.04 -0.09 -0.55 8.40 7.67 2creA1 ASP 22 HA -0.06 0.08 0.34 -0.75 4.63 4.23 2creA1 ASP 22 HB2 -0.15 -0.10 0.02 -0.04 2.71 2.44 2creA1 ASP 22 HB3 -0.19 0.01 -0.03 -0.04 2.70 2.45 2creA1 GLU 23 H -0.10 -0.03 -0.42 -0.55 8.60 7.50 2creA1 GLU 23 HA -0.03 -0.03 0.58 -0.75 4.29 4.06 2creA1 GLU 23 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 2creA1 GLU 23 HB3 0.10 0.13 0.02 -0.04 1.99 2.19 2creA1 GLU 23 HG2 -0.22 0.03 -0.07 -0.04 2.34 2.04 2creA1 GLU 23 HG3 -0.51 -0.07 -0.11 -0.04 2.34 1.61 2creA1 LEU 24 H 0.23 0.55 0.22 -0.55 8.37 8.82 2creA1 LEU 24 HA 0.10 0.21 0.79 -0.75 4.35 4.69 2creA1 LEU 24 HB2 0.23 0.10 -0.29 -0.04 1.64 1.64 2creA1 LEU 24 HB3 0.43 -0.06 -0.15 -0.04 1.64 1.81 2creA1 LEU 24 HG 0.13 0.00 -0.01 -0.04 1.64 1.72 2creA1 LEU 24 HD13 0.14 -0.00 -0.22 -0.04 0.93 0.81 2creA1 LEU 24 HD23 0.26 -0.01 -0.30 -0.04 0.89 0.80 2creA1 ALA 25 H 0.07 0.17 0.07 -0.55 8.40 8.17 2creA1 ALA 25 HA -0.16 0.23 0.91 -0.75 4.34 4.57 2creA1 ALA 25 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2creA1 PHE 26 H -0.65 0.25 0.19 -0.55 8.34 7.58 2creA1 PHE 26 HA -0.02 0.21 0.87 -0.75 4.62 4.93 2creA1 PHE 26 HB2 0.02 0.02 -0.03 -0.04 3.15 3.12 2creA1 PHE 26 HB3 0.03 -0.01 -0.21 -0.04 3.06 2.84 2creA1 PHE 26 HD2 0.06 -0.04 -0.39 -0.04 7.28 6.87 2creA1 PHE 26 HE2 0.11 0.17 -0.03 -0.04 7.38 7.58 2creA1 PHE 26 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.28 2creA1 SER 27 H 0.19 0.22 0.10 -0.55 8.46 8.42 2creA1 SER 27 HA 0.08 0.04 0.97 -0.75 4.49 4.82 2creA1 SER 27 HB2 0.04 0.04 0.01 -0.04 3.95 4.00 2creA1 SER 27 HB3 0.04 0.02 0.04 -0.04 3.93 3.98 2creA1 ARG 28 H 0.09 0.03 0.08 -0.55 8.46 8.10 2creA1 ARG 28 HA 0.06 0.13 0.17 -0.75 4.34 3.95 2creA1 ARG 28 HB2 0.04 -0.08 0.07 -0.04 1.90 1.90 2creA1 ARG 28 HB3 0.03 -0.01 0.06 -0.04 1.80 1.85 2creA1 ARG 28 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2creA1 ARG 28 HG3 -0.01 0.05 -0.30 -0.04 1.67 1.37 2creA1 ARG 28 HD2 -0.08 0.17 0.11 -0.04 3.22 3.38 2creA1 ARG 28 HD3 -0.12 0.16 -0.07 -0.04 3.22 3.14 2creA1 GLY 29 H -0.01 0.36 0.23 -0.55 8.43 8.46 2creA1 GLY 29 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.80 2creA1 GLY 29 HA3 0.00 0.06 0.46 -0.51 4.01 4.03 2creA1 ASP 30 H 0.00 0.03 0.05 -0.55 8.40 7.93 2creA1 ASP 30 HA 0.02 0.16 0.94 -0.75 4.63 4.99 2creA1 ASP 30 HB2 0.07 -0.01 0.03 -0.04 2.71 2.77 2creA1 ASP 30 HB3 0.04 -0.05 -0.08 -0.04 2.70 2.57 2creA1 ILE 31 H 0.00 0.19 0.10 -0.55 8.25 8.00 2creA1 ILE 31 HA -0.04 0.20 0.76 -0.75 4.18 4.34 2creA1 ILE 31 HB -0.00 -0.02 0.18 -0.04 1.89 2.01 2creA1 ILE 31 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2creA1 ILE 31 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.15 2creA1 ILE 31 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 2creA1 ILE 31 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 2creA1 LEU 32 H -0.08 0.58 0.30 -0.55 8.37 8.63 2creA1 LEU 32 HA -0.01 0.14 0.73 -0.75 4.35 4.46 2creA1 LEU 32 HB2 -0.14 0.05 -0.02 -0.04 1.64 1.49 2creA1 LEU 32 HB3 -0.04 -0.06 -0.20 -0.04 1.64 1.30 2creA1 LEU 32 HG -0.32 0.01 -0.21 -0.04 1.64 1.08 2creA1 LEU 32 HD13 0.06 0.00 -0.23 -0.04 0.93 0.73 2creA1 LEU 32 HD23 -0.16 0.01 -0.38 -0.04 0.89 0.32 2creA1 THR 33 H 0.01 0.26 0.20 -0.55 8.28 8.20 2creA1 THR 33 HA -0.04 0.20 0.77 -0.75 4.39 4.57 2creA1 THR 33 HB 0.01 -0.08 0.31 -0.04 4.32 4.51 2creA1 THR 33 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2creA1 ILE 34 H -0.09 0.39 0.20 -0.55 8.25 8.21 2creA1 ILE 34 HA -0.03 0.04 0.23 -0.75 4.18 3.68 2creA1 ILE 34 HB -0.21 -0.11 -0.05 -0.04 1.89 1.47 2creA1 ILE 34 HG12 -0.17 -0.00 -0.25 -0.04 1.49 1.03 2creA1 ILE 34 HG13 -0.16 0.05 -0.19 -0.04 1.21 0.87 2creA1 ILE 34 HG23 -0.33 -0.00 -0.31 -0.04 0.93 0.24 2creA1 ILE 34 HD13 -0.59 0.00 -0.32 -0.04 0.88 -0.07 2creA1 LEU 35 H 0.01 0.46 0.55 -0.55 8.37 8.85 2creA1 LEU 35 HA -0.01 0.04 0.33 -0.75 4.35 3.95 2creA1 LEU 35 HB2 0.03 0.03 0.15 -0.04 1.64 1.80 2creA1 LEU 35 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 2creA1 LEU 35 HG 0.03 0.08 0.08 -0.04 1.64 1.79 2creA1 LEU 35 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.75 2creA1 LEU 35 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2creA1 GLU 36 H 0.03 0.39 0.04 -0.55 8.60 8.52 2creA1 GLU 36 HA 0.01 0.01 0.69 -0.75 4.29 4.24 2creA1 GLU 36 HB2 0.05 -0.09 0.08 -0.04 2.09 2.09 2creA1 GLU 36 HB3 0.03 0.12 -0.17 -0.04 1.99 1.92 2creA1 GLU 36 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 2creA1 GLU 36 HG3 0.06 0.04 -0.33 -0.04 2.34 2.07 2creA1 GLN 37 H 0.04 0.06 0.15 -0.55 8.47 8.18 2creA1 GLN 37 HA 0.25 0.18 0.82 -0.75 4.36 4.84 2creA1 GLN 37 HB2 0.04 -0.05 0.14 -0.04 2.15 2.24 2creA1 GLN 37 HB3 0.21 0.06 0.01 -0.04 2.02 2.26 2creA1 GLN 37 HG2 -0.29 0.05 -0.02 -0.04 2.40 2.10 2creA1 GLN 37 HG3 -0.75 0.02 -0.06 -0.04 2.39 1.56 2creA1 GLN 37 HE21 -0.34 0.04 -0.05 -0.04 6.97 6.58 2creA1 GLN 37 HE22 -0.22 0.00 -0.05 -0.04 7.69 7.39 2creA1 HIS 38 H 0.19 -0.05 0.10 -0.55 8.41 8.11 2creA1 HIS 38 HA 0.11 0.09 0.45 -0.75 4.63 4.52 2creA1 HIS 38 HB2 0.05 0.02 0.15 -0.04 3.26 3.44 2creA1 HIS 38 HB3 0.05 -0.05 0.24 -0.04 3.20 3.39 2creA1 HIS 38 HD2 0.06 0.01 -0.13 -0.04 6.97 6.87 2creA1 HIS 38 HE1 0.03 0.02 0.00 -0.04 7.75 7.76 2creA1 VAL 39 H 0.18 0.40 0.34 -0.55 8.24 8.61 2creA1 VAL 39 HA -0.08 0.18 0.93 -0.75 4.13 4.41 2creA1 VAL 39 HB 0.16 0.17 0.24 -0.04 2.12 2.65 2creA1 VAL 39 HG13 0.04 -0.05 -0.04 -0.04 0.97 0.87 2creA1 VAL 39 HG23 0.16 -0.03 -0.36 -0.04 0.95 0.68 2creA1 PRO 40 HA 0.06 0.09 0.34 -0.51 4.44 4.43 2creA1 PRO 40 HB2 0.01 0.05 -0.05 -0.04 2.28 2.26 2creA1 PRO 40 HB3 0.08 0.02 0.04 -0.04 2.02 2.12 2creA1 PRO 40 HG2 -0.08 0.02 0.01 -0.04 2.03 1.95 2creA1 PRO 40 HG3 -0.15 0.07 0.02 -0.04 2.03 1.93 2creA1 PRO 40 HD2 -0.21 0.12 0.21 -0.04 3.68 3.77 2creA1 PRO 40 HD3 -0.66 0.17 -0.17 -0.04 3.65 2.95 2creA1 GLU 41 H -0.03 0.07 -0.31 -0.55 8.60 7.80 2creA1 GLU 41 HA -0.02 0.09 0.40 -0.75 4.29 4.01 2creA1 GLU 41 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.98 2creA1 GLU 41 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.89 2creA1 GLU 41 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 2creA1 GLU 41 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2creA1 SER 42 H 0.02 0.16 -0.36 -0.55 8.46 7.73 2creA1 SER 42 HA -0.02 0.16 0.85 -0.75 4.49 4.72 2creA1 SER 42 HB2 -0.03 -0.05 -0.05 -0.04 3.95 3.77 2creA1 SER 42 HB3 -0.21 0.02 -0.21 -0.04 3.93 3.48 2creA1 GLU 43 H 0.12 0.17 0.03 -0.55 8.60 8.37 2creA1 GLU 43 HA 0.11 0.08 0.58 -0.75 4.29 4.32 2creA1 GLU 43 HB2 0.10 -0.01 0.16 -0.04 2.09 2.30 2creA1 GLU 43 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 2creA1 GLU 43 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 2creA1 GLU 43 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2creA1 GLY 44 H 0.06 0.19 0.27 -0.55 8.43 8.41 2creA1 GLY 44 HA2 -0.20 0.01 0.38 -0.51 4.01 3.70 2creA1 GLY 44 HA3 -0.18 0.09 0.59 -0.51 4.01 4.00 2creA1 TRP 45 H 0.06 0.28 0.16 -0.55 7.97 7.93 2creA1 TRP 45 HA -0.24 0.17 0.86 -0.75 4.62 4.65 2creA1 TRP 45 HB2 -0.02 0.08 -0.18 -0.04 3.23 3.06 2creA1 TRP 45 HB3 0.00 -0.10 -0.07 -0.04 3.23 3.02 2creA1 TRP 45 HD1 -0.05 0.03 -0.86 -0.04 7.22 6.29 2creA1 TRP 45 HE1 -0.04 0.02 -0.09 -0.04 10.20 10.04 2creA1 TRP 45 HE3 0.04 -0.11 -0.37 -0.04 7.59 7.11 2creA1 TRP 45 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 2creA1 TRP 45 HZ3 0.06 0.08 -0.18 -0.04 7.13 7.05 2creA1 TRP 45 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.11 2creA1 TRP 46 H 0.35 0.47 0.38 -0.55 7.97 8.61 2creA1 TRP 46 HA 0.12 0.27 1.03 -0.75 4.62 5.28 2creA1 TRP 46 HB2 0.06 0.00 -0.00 -0.04 3.23 3.25 2creA1 TRP 46 HB3 0.05 -0.00 -0.14 -0.04 3.23 3.09 2creA1 TRP 46 HD1 0.07 0.22 0.24 -0.04 7.22 7.72 2creA1 TRP 46 HE1 0.03 -0.01 0.00 -0.04 10.20 10.18 2creA1 TRP 46 HE3 -0.04 -0.02 -0.20 -0.04 7.59 7.29 2creA1 TRP 46 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2creA1 TRP 46 HZ3 -0.04 0.10 -0.12 -0.04 7.13 7.03 2creA1 TRP 46 HH2 -0.03 0.07 0.05 -0.04 7.19 7.24 2creA1 LYS 47 H 0.27 0.43 0.17 -0.55 8.42 8.74 2creA1 LYS 47 HA 0.17 0.20 0.61 -0.75 4.32 4.55 2creA1 LYS 47 HB2 0.12 -0.01 0.04 -0.04 1.87 1.98 2creA1 LYS 47 HB3 0.09 -0.14 0.18 -0.04 1.79 1.88 2creA1 LYS 47 HG2 0.06 -0.00 -0.18 -0.04 1.46 1.30 2creA1 LYS 47 HG3 0.08 0.08 -0.24 -0.04 1.46 1.33 2creA1 LYS 47 HD2 0.03 0.07 -0.10 -0.04 1.69 1.65 2creA1 LYS 47 HD3 0.04 -0.06 -0.08 -0.04 1.68 1.55 2creA1 LYS 47 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 2creA1 LYS 47 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 2creA1 CYS 48 H 0.16 0.63 0.29 -0.55 8.50 9.03 2creA1 CYS 48 HA 0.05 0.26 0.94 -0.75 4.58 5.09 2creA1 CYS 48 HB2 0.11 0.07 -0.14 -0.04 2.97 2.96 2creA1 CYS 48 HB3 0.04 -0.15 -0.19 -0.04 2.97 2.63 2creA1 LEU 49 H 0.04 0.28 0.24 -0.55 8.37 8.38 2creA1 LEU 49 HA 0.07 -0.05 1.06 -0.75 4.35 4.68 2creA1 LEU 49 HB2 0.04 0.10 -0.04 -0.04 1.64 1.70 2creA1 LEU 49 HB3 0.03 0.06 0.19 -0.04 1.64 1.88 2creA1 LEU 49 HG 0.03 0.10 -0.01 -0.04 1.64 1.71 2creA1 LEU 49 HD13 0.05 -0.04 -0.25 -0.04 0.93 0.64 2creA1 LEU 49 HD23 0.05 -0.05 0.06 -0.04 0.89 0.90 2creA1 LEU 50 H 0.09 0.02 0.21 -0.55 8.37 8.14 2creA1 LEU 50 HA 0.13 0.17 0.82 -0.75 4.35 4.71 2creA1 LEU 50 HB2 0.10 0.01 -0.24 -0.04 1.64 1.46 2creA1 LEU 50 HB3 0.11 0.04 -0.01 -0.04 1.64 1.74 2creA1 LEU 50 HG 0.15 0.00 -0.08 -0.04 1.64 1.67 2creA1 LEU 50 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2creA1 LEU 50 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2creA1 HIS 51 H 0.26 0.20 0.13 -0.55 8.41 8.46 2creA1 HIS 51 HA 0.02 0.04 0.33 -0.75 4.63 4.27 2creA1 HIS 51 HB2 0.04 0.11 -0.20 -0.04 3.26 3.16 2creA1 HIS 51 HB3 0.03 0.05 0.20 -0.04 3.20 3.43 2creA1 HIS 51 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2creA1 HIS 51 HE1 0.02 0.01 0.03 -0.04 7.75 7.78 2creA1 GLY 52 H 0.07 -0.06 -0.42 -0.55 8.43 7.48 2creA1 GLY 52 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 2creA1 GLY 52 HA3 0.04 0.10 0.40 -0.51 4.01 4.05 2creA1 ARG 53 H 0.08 -0.24 -0.04 -0.55 8.46 7.70 2creA1 ARG 53 HA 0.05 0.26 0.83 -0.75 4.34 4.73 2creA1 ARG 53 HB2 0.09 -0.32 0.25 -0.04 1.90 1.88 2creA1 ARG 53 HB3 0.08 0.01 0.02 -0.04 1.80 1.86 2creA1 ARG 53 HG2 0.08 0.17 -0.14 -0.04 1.67 1.74 2creA1 ARG 53 HG3 0.07 -0.07 0.02 -0.04 1.67 1.66 2creA1 ARG 53 HD2 0.05 -0.08 0.08 -0.04 3.22 3.23 2creA1 ARG 53 HD3 0.04 0.07 0.05 -0.04 3.22 3.34 2creA1 GLN 54 H 0.07 -0.24 0.25 -0.55 8.47 8.01 2creA1 GLN 54 HA 0.05 0.10 0.42 -0.75 4.36 4.18 2creA1 GLN 54 HB2 0.03 0.21 -0.37 -0.04 2.15 1.98 2creA1 GLN 54 HB3 0.03 -0.00 0.23 -0.04 2.02 2.23 2creA1 GLN 54 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 2creA1 GLN 54 HG3 0.03 -0.11 -0.13 -0.04 2.39 2.13 2creA1 GLN 54 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 2creA1 GLN 54 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 2creA1 GLY 55 H 0.09 -0.00 0.05 -0.55 8.43 8.02 2creA1 GLY 55 HA2 0.04 0.34 0.91 -0.51 4.01 4.79 2creA1 GLY 55 HA3 0.08 0.11 -0.15 -0.51 4.01 3.53 2creA1 LEU 56 H 0.04 0.73 0.40 -0.55 8.37 9.00 2creA1 LEU 56 HA 0.24 0.19 0.59 -0.75 4.35 4.62 2creA1 LEU 56 HB2 -0.15 -0.05 -0.07 -0.04 1.64 1.33 2creA1 LEU 56 HB3 0.35 -0.12 -0.03 -0.04 1.64 1.80 2creA1 LEU 56 HG -0.03 0.17 -0.02 -0.04 1.64 1.71 2creA1 LEU 56 HD13 -0.31 -0.02 -0.14 -0.04 0.93 0.41 2creA1 LEU 56 HD23 0.11 -0.03 -0.24 -0.04 0.89 0.69 2creA1 ALA 57 H 0.55 0.13 0.34 -0.55 8.40 8.87 2creA1 ALA 57 HA 0.60 0.18 0.76 -0.75 4.34 5.13 2creA1 ALA 57 HB3 0.30 0.03 -0.09 -0.04 1.41 1.62 2creA1 PRO 58 HA -1.28 0.24 0.60 -0.51 4.44 3.49 2creA1 PRO 58 HB2 -0.39 -0.10 0.09 -0.04 2.28 1.84 2creA1 PRO 58 HB3 -0.88 0.11 0.13 -0.04 2.02 1.35 2creA1 PRO 58 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 2creA1 PRO 58 HG3 -0.07 0.10 0.08 -0.04 2.03 2.11 2creA1 PRO 58 HD2 0.40 0.14 0.19 -0.04 3.68 4.37 2creA1 PRO 58 HD3 0.19 0.17 0.15 -0.04 3.65 4.12 2creA1 ALA 59 H -0.88 0.41 0.21 -0.55 8.40 7.60 2creA1 ALA 59 HA -1.19 0.07 0.35 -0.75 4.34 2.81 2creA1 ALA 59 HB3 -1.61 0.03 0.02 -0.04 1.41 -0.18 2creA1 ASN 60 H -0.43 0.02 -0.59 -0.55 8.53 6.98 2creA1 ASN 60 HA -0.14 0.15 0.49 -0.75 4.76 4.50 2creA1 ASN 60 HB2 -0.22 -0.02 0.00 -0.04 2.88 2.60 2creA1 ASN 60 HB3 -0.12 0.03 0.05 -0.04 2.79 2.71 2creA1 ASN 60 HD21 -0.35 -0.02 0.05 -0.04 7.03 6.66 2creA1 ASN 60 HD22 -0.24 0.03 0.03 -0.04 7.74 7.52 2creA1 ARG 61 H -0.12 0.47 -0.25 -0.55 8.46 8.01 2creA1 ARG 61 HA 0.18 0.19 0.84 -0.75 4.34 4.79 2creA1 ARG 61 HB2 0.16 0.07 0.03 -0.04 1.90 2.11 2creA1 ARG 61 HB3 0.30 -0.05 0.10 -0.04 1.80 2.11 2creA1 ARG 61 HG2 0.01 0.07 -0.22 -0.04 1.67 1.49 2creA1 ARG 61 HG3 -0.05 -0.09 -0.11 -0.04 1.67 1.38 2creA1 ARG 61 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.21 2creA1 ARG 61 HD3 0.15 0.03 -0.07 -0.04 3.22 3.29 2creA1 LEU 62 H 0.01 0.13 -0.20 -0.55 8.37 7.76 2creA1 LEU 62 HA 0.06 0.34 0.97 -0.75 4.35 4.97 2creA1 LEU 62 HB2 0.39 -0.04 -0.02 -0.04 1.64 1.94 2creA1 LEU 62 HB3 0.50 -0.07 -0.16 -0.04 1.64 1.87 2creA1 LEU 62 HG 0.27 -0.07 -0.24 -0.04 1.64 1.57 2creA1 LEU 62 HD13 -0.20 0.01 -0.17 -0.04 0.93 0.53 2creA1 LEU 62 HD23 0.00 -0.09 -0.37 -0.04 0.89 0.39 2creA1 GLN 63 H 0.05 0.40 0.16 -0.55 8.47 8.54 2creA1 GLN 63 HA 0.11 0.22 0.85 -0.75 4.36 4.79 2creA1 GLN 63 HB2 0.03 0.06 -0.06 -0.04 2.15 2.13 2creA1 GLN 63 HB3 -0.00 -0.11 0.13 -0.04 2.02 2.01 2creA1 GLN 63 HG2 0.00 -0.02 -0.33 -0.04 2.40 2.00 2creA1 GLN 63 HG3 0.03 0.06 -0.09 -0.04 2.39 2.35 2creA1 GLN 63 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.79 2creA1 GLN 63 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.60 2creA1 ILE 64 H 0.11 0.26 0.06 -0.55 8.25 8.13 2creA1 ILE 64 HA -0.17 0.03 0.41 -0.75 4.18 3.70 2creA1 ILE 64 HB -0.04 0.01 0.16 -0.04 1.89 1.98 2creA1 ILE 64 HG12 0.06 0.07 0.04 -0.04 1.49 1.63 2creA1 ILE 64 HG13 -0.40 -0.01 -0.01 -0.04 1.21 0.76 2creA1 ILE 64 HG23 -0.18 0.01 -0.20 -0.04 0.93 0.52 2creA1 ILE 64 HD13 -1.22 -0.01 -0.17 -0.04 0.88 -0.56 2creA1 LEU 65 H -0.08 0.28 0.46 -0.55 8.37 8.47 2creA1 LEU 65 HA -0.03 0.05 0.63 -0.75 4.35 4.25 2creA1 LEU 65 HB2 -0.05 0.05 0.18 -0.04 1.64 1.78 2creA1 LEU 65 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 2creA1 LEU 65 HG -0.04 0.15 0.12 -0.04 1.64 1.83 2creA1 LEU 65 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2creA1 LEU 65 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2creA1 SER 66 H -0.03 0.20 0.21 -0.55 8.46 8.29 2creA1 SER 66 HA -0.04 0.14 0.91 -0.75 4.49 4.74 2creA1 SER 66 HB2 -0.04 -0.02 -0.06 -0.04 3.95 3.79 2creA1 SER 66 HB3 -0.02 0.00 0.04 -0.04 3.93 3.91 2creA1 GLY 67 H -0.03 0.12 0.11 -0.55 8.43 8.09 2creA1 GLY 67 HA2 -0.02 0.10 0.51 -0.51 4.01 4.09 2creA1 GLY 67 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 2creA1 PRO 68 HA -0.01 0.11 0.40 -0.51 4.44 4.43 2creA1 PRO 68 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 2creA1 PRO 68 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2creA1 PRO 68 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.05 2creA1 PRO 68 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2creA1 PRO 68 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2creA1 PRO 68 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 2creA1 SER 69 H -0.01 0.10 -0.08 -0.55 8.46 7.92 2creA1 SER 69 HA -0.01 0.00 0.43 -0.75 4.49 4.17 2creA1 SER 69 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2creA1 SER 69 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2creA1 SER 70 H -0.01 0.11 0.18 -0.55 8.46 8.20 2creA1 SER 70 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2creA1 SER 70 HB2 -0.01 -0.07 -0.13 -0.04 3.95 3.70 2creA1 SER 70 HB3 -0.01 0.13 0.11 -0.04 3.93 4.12 2creA1 GLY 71 H -0.01 0.20 -0.31 -0.55 8.43 7.77 2creA1 GLY 71 HA2 -0.01 0.16 0.31 -0.51 4.01 3.96 2creA1 GLY 71 HA3 -0.01 0.12 0.09 -0.51 4.01 3.69