============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 -8.828 0.672 -4.175 -99.200 -91.000 PHE 11 1.000 -0.327 0.421 -10.786 -99.200 -91.000 PHE 29 1.000 2.818 4.779 4.873 -99.200 -91.000 PHE 35 1.000 -5.587 -5.667 6.687 -99.200 -91.000 TYR 41 0.840 -5.104 -6.894 0.097 -99.200 -91.000 HIS 46 0.900 13.532 -2.867 0.882 -99.200 -91.000 TYR 47 0.840 8.310 -4.606 8.243 -99.200 -91.000 HIS 53 0.900 10.679 4.492 7.069 -99.200 -91.000 TYR 55 0.840 14.309 2.368 1.491 -99.200 -91.000 TYR 68 0.840 -9.212 -4.838 -2.305 -99.200 -91.000 TRP 75 1.040 -13.524 3.692 -1.487 -99.200 -91.000 TRP6 75 1.020 -11.536 4.892 -1.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgcA13 LYS 5 H -0.06 0.17 0.14 -0.55 8.42 8.12 2hgcA13 LYS 5 HA -0.32 0.02 0.18 -0.75 4.32 3.45 2hgcA13 LYS 5 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.80 2hgcA13 LYS 5 HB3 -1.12 0.03 0.06 -0.04 1.79 0.73 2hgcA13 LYS 5 HG2 -0.18 0.03 0.05 -0.04 1.46 1.32 2hgcA13 LYS 5 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 2hgcA13 LYS 5 HD2 0.27 0.00 0.01 -0.04 1.69 1.93 2hgcA13 LYS 5 HD3 0.09 0.01 0.03 -0.04 1.68 1.77 2hgcA13 LYS 5 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 2hgcA13 LYS 5 HE3 0.10 0.03 0.02 -0.04 2.99 3.10 2hgcA13 LEU 6 H -0.06 0.15 0.13 -0.55 8.37 8.04 2hgcA13 LEU 6 HA 0.03 0.19 0.65 -0.75 4.35 4.47 2hgcA13 LEU 6 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2hgcA13 LEU 6 HB3 0.05 0.05 -0.00 -0.04 1.64 1.69 2hgcA13 LEU 6 HG 0.10 0.04 0.02 -0.04 1.64 1.76 2hgcA13 LEU 6 HD13 0.29 0.03 0.00 -0.04 0.93 1.21 2hgcA13 LEU 6 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 2hgcA13 ARG 7 H -0.08 0.11 -0.02 -0.55 8.46 7.91 2hgcA13 ARG 7 HA -0.06 0.10 0.45 -0.75 4.34 4.08 2hgcA13 ARG 7 HB2 -0.08 -0.03 0.09 -0.04 1.90 1.84 2hgcA13 ARG 7 HB3 -0.09 0.08 -0.11 -0.04 1.80 1.64 2hgcA13 ARG 7 HG2 0.18 0.05 0.01 -0.04 1.67 1.87 2hgcA13 ARG 7 HG3 0.05 0.05 0.06 -0.04 1.67 1.80 2hgcA13 ARG 7 HD2 -0.03 0.04 0.07 -0.04 3.22 3.26 2hgcA13 ARG 7 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 2hgcA13 TYR 8 H -0.09 0.01 -0.66 -0.55 8.29 7.00 2hgcA13 TYR 8 HA -0.09 0.09 0.43 -0.75 4.56 4.23 2hgcA13 TYR 8 HB2 -0.03 -0.03 -0.00 -0.04 3.06 2.96 2hgcA13 TYR 8 HB3 -0.62 0.27 0.08 -0.04 2.98 2.66 2hgcA13 TYR 8 HD2 -0.35 -0.03 -0.16 -0.04 7.15 6.57 2hgcA13 TYR 8 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 2hgcA13 ALA 9 H -0.22 0.24 -0.26 -0.55 8.40 7.61 2hgcA13 ALA 9 HA -0.09 0.09 0.38 -0.75 4.34 3.96 2hgcA13 ALA 9 HB3 0.18 0.06 0.11 -0.04 1.41 1.72 2hgcA13 ILE 10 H -0.05 0.39 -0.27 -0.55 8.25 7.77 2hgcA13 ILE 10 HA 0.04 0.04 0.30 -0.75 4.18 3.80 2hgcA13 ILE 10 HB -0.06 0.15 0.05 -0.04 1.89 1.99 2hgcA13 ILE 10 HG12 0.02 0.18 0.04 -0.04 1.49 1.69 2hgcA13 ILE 10 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.05 2hgcA13 ILE 10 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2hgcA13 ILE 10 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 2hgcA13 LEU 11 H -0.12 0.36 -0.32 -0.55 8.37 7.74 2hgcA13 LEU 11 HA -0.02 -0.01 0.32 -0.75 4.35 3.89 2hgcA13 LEU 11 HB2 -0.19 0.18 0.13 -0.04 1.64 1.72 2hgcA13 LEU 11 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.51 2hgcA13 LEU 11 HG -0.13 0.10 0.04 -0.04 1.64 1.62 2hgcA13 LEU 11 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.65 2hgcA13 LEU 11 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 2hgcA13 LYS 12 H -0.29 0.53 -0.26 -0.55 8.42 7.85 2hgcA13 LYS 12 HA -0.11 0.03 0.39 -0.75 4.32 3.88 2hgcA13 LYS 12 HB2 -0.55 0.04 0.07 -0.04 1.87 1.39 2hgcA13 LYS 12 HB3 -0.14 0.09 0.14 -0.04 1.79 1.84 2hgcA13 LYS 12 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 2hgcA13 LYS 12 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.33 2hgcA13 LYS 12 HD2 0.06 0.04 -0.02 -0.04 1.69 1.72 2hgcA13 LYS 12 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2hgcA13 LYS 12 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 2hgcA13 LYS 12 HE3 0.16 0.02 -0.02 -0.04 2.99 3.11 2hgcA13 GLU 13 H -0.03 0.71 -0.05 -0.55 8.60 8.69 2hgcA13 GLU 13 HA 0.04 0.04 0.37 -0.75 4.29 3.99 2hgcA13 GLU 13 HB2 0.04 0.08 0.10 -0.04 2.09 2.27 2hgcA13 GLU 13 HB3 0.05 -0.06 -0.04 -0.04 1.99 1.90 2hgcA13 GLU 13 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 2hgcA13 GLU 13 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 2hgcA13 ILE 14 H 0.04 0.57 -0.31 -0.55 8.25 8.00 2hgcA13 ILE 14 HA 0.05 -0.04 0.46 -0.75 4.18 3.89 2hgcA13 ILE 14 HB 0.06 0.21 0.11 -0.04 1.89 2.22 2hgcA13 ILE 14 HG12 0.05 -0.09 -0.05 -0.04 1.49 1.35 2hgcA13 ILE 14 HG13 0.04 0.35 -0.02 -0.04 1.21 1.54 2hgcA13 ILE 14 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 2hgcA13 ILE 14 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.63 2hgcA13 PHE 15 H 0.17 0.45 -0.21 -0.55 8.34 8.20 2hgcA13 PHE 15 HA 0.01 0.03 0.35 -0.75 4.62 4.25 2hgcA13 PHE 15 HB2 -0.01 0.04 0.13 -0.04 3.15 3.27 2hgcA13 PHE 15 HB3 -0.01 0.10 0.13 -0.04 3.06 3.24 2hgcA13 PHE 15 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 2hgcA13 PHE 15 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 2hgcA13 PHE 15 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 2hgcA13 GLU 16 H 0.16 0.62 -0.04 -0.55 8.60 8.79 2hgcA13 GLU 16 HA 0.16 0.04 0.39 -0.75 4.29 4.13 2hgcA13 GLU 16 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 2hgcA13 GLU 16 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 2hgcA13 GLU 16 HG2 0.10 0.18 0.04 -0.04 2.34 2.61 2hgcA13 GLU 16 HG3 0.06 -0.07 -0.07 -0.04 2.34 2.22 2hgcA13 GLY 17 H 0.05 0.48 -0.22 -0.55 8.43 8.19 2hgcA13 GLY 17 HA2 0.02 0.07 0.49 -0.51 4.01 4.08 2hgcA13 GLY 17 HA3 0.02 -0.03 0.24 -0.51 4.01 3.73 2hgcA13 ASN 18 H -0.01 0.27 -0.39 -0.55 8.53 7.86 2hgcA13 ASN 18 HA -0.08 -0.00 0.29 -0.75 4.76 4.21 2hgcA13 ASN 18 HB2 -0.05 -0.02 -0.17 -0.04 2.88 2.61 2hgcA13 ASN 18 HB3 -0.03 0.21 0.16 -0.04 2.79 3.09 2hgcA13 ASN 18 HD21 -0.04 -0.11 0.10 -0.04 7.03 6.94 2hgcA13 ASN 18 HD22 -0.03 0.01 0.09 -0.04 7.74 7.77 2hgcA13 THR 19 H -0.00 -0.03 -0.47 -0.55 8.28 7.24 2hgcA13 THR 19 HA 0.01 -0.24 0.08 -0.75 4.39 3.48 2hgcA13 THR 19 HB 0.02 0.19 0.05 -0.04 4.32 4.53 2hgcA13 THR 19 HG23 0.03 -0.05 -0.11 -0.04 1.22 1.05 2hgcA13 PRO 20 HA -0.01 0.02 0.20 -0.51 4.44 4.15 2hgcA13 PRO 20 HB2 -0.10 -0.08 -0.17 -0.04 2.28 1.89 2hgcA13 PRO 20 HB3 -0.06 0.09 -0.45 -0.04 2.02 1.55 2hgcA13 PRO 20 HG2 -0.05 -0.05 -0.07 -0.04 2.03 1.81 2hgcA13 PRO 20 HG3 -0.04 -0.05 -0.09 -0.04 2.03 1.82 2hgcA13 PRO 20 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2hgcA13 PRO 20 HD3 0.00 0.02 0.07 -0.04 3.65 3.70 2hgcA13 LEU 21 H -0.00 0.17 0.03 -0.55 8.37 8.02 2hgcA13 LEU 21 HA -0.06 0.18 0.75 -0.75 4.35 4.47 2hgcA13 LEU 21 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 2hgcA13 LEU 21 HB3 0.01 0.15 -0.15 -0.04 1.64 1.61 2hgcA13 LEU 21 HG 0.20 -0.08 0.03 -0.04 1.64 1.74 2hgcA13 LEU 21 HD13 0.12 0.01 -0.19 -0.04 0.93 0.83 2hgcA13 LEU 21 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.84 2hgcA13 SER 22 H -0.15 0.20 0.06 -0.55 8.46 8.03 2hgcA13 SER 22 HA -0.46 0.19 0.61 -0.75 4.49 4.08 2hgcA13 SER 22 HB2 -0.17 -0.06 0.06 -0.04 3.95 3.73 2hgcA13 SER 22 HB3 -0.23 -0.05 0.15 -0.04 3.93 3.76 2hgcA13 GLU 23 H -0.53 0.19 0.17 -0.55 8.60 7.88 2hgcA13 GLU 23 HA -0.44 0.11 0.43 -0.75 4.29 3.64 2hgcA13 GLU 23 HB2 -0.10 0.18 -0.28 -0.04 2.09 1.85 2hgcA13 GLU 23 HB3 -0.34 0.00 0.05 -0.04 1.99 1.66 2hgcA13 GLU 23 HG2 -0.11 0.12 0.01 -0.04 2.34 2.32 2hgcA13 GLU 23 HG3 -0.09 -0.08 0.06 -0.04 2.34 2.19 2hgcA13 ASN 24 H -0.16 0.06 -0.06 -0.55 8.53 7.82 2hgcA13 ASN 24 HA -0.06 0.14 0.41 -0.75 4.76 4.50 2hgcA13 ASN 24 HB2 -0.08 -0.05 0.04 -0.04 2.88 2.75 2hgcA13 ASN 24 HB3 -0.05 0.10 0.01 -0.04 2.79 2.81 2hgcA13 ASN 24 HD21 -0.09 -0.10 0.07 -0.04 7.03 6.87 2hgcA13 ASN 24 HD22 -0.05 0.01 0.02 -0.04 7.74 7.69 2hgcA13 ASP 25 H -0.14 -0.10 -0.73 -0.55 8.40 6.87 2hgcA13 ASP 25 HA -0.05 0.16 0.44 -0.75 4.63 4.42 2hgcA13 ASP 25 HB2 -0.09 -0.06 0.06 -0.04 2.71 2.58 2hgcA13 ASP 25 HB3 -0.12 0.01 0.15 -0.04 2.70 2.71 2hgcA13 ILE 26 H -0.10 0.54 -0.03 -0.55 8.25 8.11 2hgcA13 ILE 26 HA 0.01 0.12 0.48 -0.75 4.18 4.03 2hgcA13 ILE 26 HB 0.04 0.00 -0.02 -0.04 1.89 1.86 2hgcA13 ILE 26 HG12 0.07 0.05 -0.03 -0.04 1.49 1.53 2hgcA13 ILE 26 HG13 0.12 -0.06 -0.11 -0.04 1.21 1.12 2hgcA13 ILE 26 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 2hgcA13 ILE 26 HD13 0.09 -0.01 -0.33 -0.04 0.88 0.59 2hgcA13 GLY 27 H -0.03 0.33 -0.15 -0.55 8.43 8.03 2hgcA13 GLY 27 HA2 -0.01 0.05 0.16 -0.51 4.01 3.71 2hgcA13 GLY 27 HA3 0.01 0.21 0.83 -0.51 4.01 4.56 2hgcA13 VAL 28 H -0.01 0.60 0.25 -0.55 8.24 8.53 2hgcA13 VAL 28 HA 0.03 0.17 0.70 -0.75 4.13 4.28 2hgcA13 VAL 28 HB 0.07 -0.15 0.11 -0.04 2.12 2.10 2hgcA13 VAL 28 HG13 0.07 0.03 -0.27 -0.04 0.97 0.76 2hgcA13 VAL 28 HG23 0.13 0.01 -0.15 -0.04 0.95 0.89 2hgcA13 THR 29 H 0.03 0.14 0.12 -0.55 8.28 8.03 2hgcA13 THR 29 HA 0.01 0.19 0.61 -0.75 4.39 4.44 2hgcA13 THR 29 HB 0.02 -0.10 0.13 -0.04 4.32 4.34 2hgcA13 THR 29 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 2hgcA13 GLU 30 H 0.02 0.24 0.19 -0.55 8.60 8.50 2hgcA13 GLU 30 HA 0.08 0.09 0.47 -0.75 4.29 4.18 2hgcA13 GLU 30 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2hgcA13 GLU 30 HB3 0.06 0.08 0.11 -0.04 1.99 2.21 2hgcA13 GLU 30 HG2 -0.01 0.01 0.13 -0.04 2.34 2.42 2hgcA13 GLU 30 HG3 0.01 -0.05 0.21 -0.04 2.34 2.46 2hgcA13 ASP 31 H 0.05 0.12 -0.06 -0.55 8.40 7.95 2hgcA13 ASP 31 HA 0.05 0.11 0.31 -0.75 4.63 4.35 2hgcA13 ASP 31 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2hgcA13 ASP 31 HB3 0.03 0.10 -0.00 -0.04 2.70 2.79 2hgcA13 GLN 32 H 0.06 0.05 -0.42 -0.55 8.47 7.61 2hgcA13 GLN 32 HA 0.03 0.12 0.50 -0.75 4.36 4.25 2hgcA13 GLN 32 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 2hgcA13 GLN 32 HB3 0.04 0.03 -0.01 -0.04 2.02 2.04 2hgcA13 GLN 32 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 2hgcA13 GLN 32 HG3 0.03 -0.09 0.01 -0.04 2.39 2.30 2hgcA13 GLN 32 HE21 0.03 0.06 0.01 -0.04 6.97 7.02 2hgcA13 GLN 32 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 2hgcA13 PHE 33 H 0.19 0.42 -0.13 -0.55 8.34 8.26 2hgcA13 PHE 33 HA -0.00 0.04 0.38 -0.75 4.62 4.28 2hgcA13 PHE 33 HB2 -0.01 0.03 0.04 -0.04 3.15 3.17 2hgcA13 PHE 33 HB3 -0.01 0.00 0.19 -0.04 3.06 3.20 2hgcA13 PHE 33 HD2 -0.03 0.00 -0.10 -0.04 7.28 7.11 2hgcA13 PHE 33 HE2 -0.08 0.03 -0.09 -0.04 7.38 7.20 2hgcA13 PHE 33 HZ -0.08 0.06 -0.01 -0.04 7.32 7.25 2hgcA13 ASP 34 H 0.17 0.93 0.05 -0.55 8.40 9.00 2hgcA13 ASP 34 HA -0.00 0.05 0.44 -0.75 4.63 4.37 2hgcA13 ASP 34 HB2 0.07 0.06 0.11 -0.04 2.71 2.91 2hgcA13 ASP 34 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 2hgcA13 ASP 35 H 0.02 0.43 -0.17 -0.55 8.40 8.13 2hgcA13 ASP 35 HA 0.04 0.04 0.36 -0.75 4.63 4.32 2hgcA13 ASP 35 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 2hgcA13 ASP 35 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 2hgcA13 ALA 36 H -0.05 0.46 -0.38 -0.55 8.40 7.89 2hgcA13 ALA 36 HA -0.01 -0.04 0.42 -0.75 4.34 3.97 2hgcA13 ALA 36 HB3 -0.12 0.05 0.11 -0.04 1.41 1.41 2hgcA13 VAL 37 H -0.26 0.67 -0.04 -0.55 8.24 8.06 2hgcA13 VAL 37 HA -0.15 0.00 0.35 -0.75 4.13 3.58 2hgcA13 VAL 37 HB -0.23 0.10 0.11 -0.04 2.12 2.05 2hgcA13 VAL 37 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.64 2hgcA13 VAL 37 HG23 -0.72 0.07 -0.01 -0.04 0.95 0.26 2hgcA13 ASN 38 H -0.02 0.53 -0.15 -0.55 8.53 8.35 2hgcA13 ASN 38 HA 0.11 0.05 0.42 -0.75 4.76 4.58 2hgcA13 ASN 38 HB2 0.09 0.05 0.14 -0.04 2.88 3.11 2hgcA13 ASN 38 HB3 0.11 -0.02 0.03 -0.04 2.79 2.87 2hgcA13 ASN 38 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.97 2hgcA13 ASN 38 HD22 0.14 -0.01 -0.02 -0.04 7.74 7.81 2hgcA13 PHE 39 H 0.16 0.58 -0.19 -0.55 8.34 8.34 2hgcA13 PHE 39 HA 0.01 0.03 0.46 -0.75 4.62 4.37 2hgcA13 PHE 39 HB2 -0.01 0.05 0.15 -0.04 3.15 3.30 2hgcA13 PHE 39 HB3 -0.04 0.10 0.22 -0.04 3.06 3.30 2hgcA13 PHE 39 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.20 2hgcA13 PHE 39 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.27 2hgcA13 PHE 39 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2hgcA13 LEU 40 H 0.10 0.67 -0.04 -0.55 8.37 8.55 2hgcA13 LEU 40 HA 0.05 -0.00 0.34 -0.75 4.35 3.99 2hgcA13 LEU 40 HB2 -0.01 0.13 0.13 -0.04 1.64 1.85 2hgcA13 LEU 40 HB3 0.03 -0.12 0.02 -0.04 1.64 1.54 2hgcA13 LEU 40 HG 0.03 0.24 0.10 -0.04 1.64 1.98 2hgcA13 LEU 40 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.72 2hgcA13 LEU 40 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.52 2hgcA13 LYS 41 H 0.01 0.52 -0.28 -0.55 8.42 8.11 2hgcA13 LYS 41 HA 0.00 0.21 0.66 -0.75 4.32 4.44 2hgcA13 LYS 41 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 2hgcA13 LYS 41 HB3 0.07 0.09 0.13 -0.04 1.79 2.04 2hgcA13 LYS 41 HG2 0.03 0.04 0.22 -0.04 1.46 1.71 2hgcA13 LYS 41 HG3 0.10 -0.10 0.05 -0.04 1.46 1.48 2hgcA13 LYS 41 HD2 0.02 0.07 -0.33 -0.04 1.69 1.41 2hgcA13 LYS 41 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 2hgcA13 LYS 41 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2hgcA13 LYS 41 HE3 0.27 -0.03 -0.02 -0.04 2.99 3.17 2hgcA13 ARG 42 H -0.06 0.32 -0.28 -0.55 8.46 7.89 2hgcA13 ARG 42 HA -0.05 0.07 0.51 -0.75 4.34 4.11 2hgcA13 ARG 42 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 2hgcA13 ARG 42 HB3 -0.13 0.01 0.19 -0.04 1.80 1.83 2hgcA13 ARG 42 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 2hgcA13 ARG 42 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.65 2hgcA13 ARG 42 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2hgcA13 ARG 42 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2hgcA13 GLU 43 H -0.28 0.58 0.05 -0.55 8.60 8.40 2hgcA13 GLU 43 HA -0.23 0.09 0.52 -0.75 4.29 3.91 2hgcA13 GLU 43 HB2 -0.34 0.03 0.05 -0.04 2.09 1.80 2hgcA13 GLU 43 HB3 -0.43 -0.03 -0.00 -0.04 1.99 1.48 2hgcA13 GLU 43 HG2 -0.69 0.02 0.02 -0.04 2.34 1.66 2hgcA13 GLU 43 HG3 -0.55 -0.06 -0.01 -0.04 2.34 1.68 2hgcA13 GLY 44 H -0.15 0.13 -0.67 -0.55 8.43 7.19 2hgcA13 GLY 44 HA2 -0.10 0.11 0.23 -0.51 4.01 3.74 2hgcA13 GLY 44 HA3 -0.18 0.09 0.48 -0.51 4.01 3.88 2hgcA13 TYR 45 H -0.01 0.79 0.25 -0.55 8.29 8.77 2hgcA13 TYR 45 HA -0.06 0.01 0.90 -0.75 4.56 4.66 2hgcA13 TYR 45 HB2 -0.10 0.04 0.15 -0.04 3.06 3.12 2hgcA13 TYR 45 HB3 -0.06 -0.04 0.01 -0.04 2.98 2.86 2hgcA13 TYR 45 HD2 -0.19 -0.02 -0.06 -0.04 7.15 6.84 2hgcA13 TYR 45 HE2 -0.55 0.01 -0.10 -0.04 6.85 6.17 2hgcA13 ILE 46 H 0.06 0.30 0.11 -0.55 8.25 8.17 2hgcA13 ILE 46 HA 0.05 0.17 0.95 -0.75 4.18 4.60 2hgcA13 ILE 46 HB 0.03 0.09 -0.05 -0.04 1.89 1.93 2hgcA13 ILE 46 HG12 0.01 0.02 -0.14 -0.04 1.49 1.34 2hgcA13 ILE 46 HG13 0.05 -0.15 -0.14 -0.04 1.21 0.94 2hgcA13 ILE 46 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 2hgcA13 ILE 46 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 2hgcA13 ILE 47 H 0.03 0.81 0.32 -0.55 8.25 8.85 2hgcA13 ILE 47 HA 0.02 0.16 0.83 -0.75 4.18 4.43 2hgcA13 ILE 47 HB 0.00 -0.06 0.14 -0.04 1.89 1.94 2hgcA13 ILE 47 HG12 0.01 0.01 -0.22 -0.04 1.49 1.25 2hgcA13 ILE 47 HG13 0.00 0.02 -0.09 -0.04 1.21 1.10 2hgcA13 ILE 47 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 2hgcA13 ILE 47 HD13 0.01 0.04 -0.26 -0.04 0.88 0.64 2hgcA13 GLY 48 H 0.01 0.17 0.17 -0.55 8.43 8.23 2hgcA13 GLY 48 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 2hgcA13 GLY 48 HA3 0.03 0.21 0.65 -0.51 4.01 4.40 2hgcA13 VAL 49 H 0.03 -0.03 -0.04 -0.55 8.24 7.65 2hgcA13 VAL 49 HA 0.10 0.11 0.52 -0.75 4.13 4.10 2hgcA13 VAL 49 HB 0.09 -0.01 0.03 -0.04 2.12 2.19 2hgcA13 VAL 49 HG13 -0.22 0.01 -0.22 -0.04 0.97 0.50 2hgcA13 VAL 49 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2hgcA13 HIS 50 H 0.27 0.26 0.23 -0.55 8.41 8.62 2hgcA13 HIS 50 HA 0.15 0.12 0.79 -0.75 4.63 4.93 2hgcA13 HIS 50 HB2 0.36 0.08 0.17 -0.04 3.26 3.83 2hgcA13 HIS 50 HB3 0.26 0.03 -0.01 -0.04 3.20 3.44 2hgcA13 HIS 50 HD2 0.13 0.11 0.10 -0.04 6.97 7.26 2hgcA13 HIS 50 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 2hgcA13 TYR 51 H 0.27 0.18 0.15 -0.55 8.29 8.34 2hgcA13 TYR 51 HA 0.09 0.05 0.78 -0.75 4.56 4.73 2hgcA13 TYR 51 HB2 0.03 -0.02 0.04 -0.04 3.06 3.07 2hgcA13 TYR 51 HB3 0.03 0.18 -0.20 -0.04 2.98 2.95 2hgcA13 TYR 51 HD2 0.02 0.07 -0.34 -0.04 7.15 6.87 2hgcA13 TYR 51 HE2 0.01 0.01 -0.09 -0.04 6.85 6.75 2hgcA13 SER 52 H 0.09 0.66 0.11 -0.55 8.46 8.78 2hgcA13 SER 52 HA 0.05 0.20 0.73 -0.75 4.49 4.72 2hgcA13 SER 52 HB2 -0.23 0.07 0.02 -0.04 3.95 3.77 2hgcA13 SER 52 HB3 -0.08 -0.12 0.17 -0.04 3.93 3.85 2hgcA13 ASP 53 H -0.01 0.11 0.12 -0.55 8.40 8.07 2hgcA13 ASP 53 HA 0.02 0.11 0.41 -0.75 4.63 4.42 2hgcA13 ASP 53 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 2hgcA13 ASP 53 HB3 0.01 -0.15 0.17 -0.04 2.70 2.68 2hgcA13 ASP 54 H 0.05 -0.17 -0.06 -0.55 8.40 7.67 2hgcA13 ASP 54 HA 0.08 0.26 0.65 -0.75 4.63 4.87 2hgcA13 ASP 54 HB2 0.04 0.08 -0.13 -0.04 2.71 2.66 2hgcA13 ASP 54 HB3 0.05 -0.07 -0.03 -0.04 2.70 2.60 2hgcA13 ARG 55 H 0.07 -0.19 0.05 -0.55 8.46 7.85 2hgcA13 ARG 55 HA 0.13 0.24 0.66 -0.75 4.34 4.62 2hgcA13 ARG 55 HB2 0.05 -0.05 0.07 -0.04 1.90 1.93 2hgcA13 ARG 55 HB3 0.11 0.09 0.07 -0.04 1.80 2.04 2hgcA13 ARG 55 HG2 0.08 0.07 -0.09 -0.04 1.67 1.68 2hgcA13 ARG 55 HG3 0.06 -0.13 -0.06 -0.04 1.67 1.51 2hgcA13 ARG 55 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2hgcA13 ARG 55 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2hgcA13 PRO 56 HA -0.54 0.15 0.52 -0.51 4.44 4.06 2hgcA13 PRO 56 HB2 -0.24 0.03 -0.08 -0.04 2.28 1.95 2hgcA13 PRO 56 HB3 -0.74 0.05 -0.01 -0.04 2.02 1.29 2hgcA13 PRO 56 HG2 -0.07 -0.03 0.07 -0.04 2.03 1.96 2hgcA13 PRO 56 HG3 -0.12 0.09 0.10 -0.04 2.03 2.06 2hgcA13 PRO 56 HD2 0.05 -0.01 0.25 -0.04 3.68 3.93 2hgcA13 PRO 56 HD3 0.06 0.23 0.20 -0.04 3.65 4.10 2hgcA13 HIS 57 H -0.02 0.74 0.33 -0.55 8.41 8.91 2hgcA13 HIS 57 HA -0.03 0.05 0.69 -0.75 4.63 4.57 2hgcA13 HIS 57 HB2 -0.06 0.02 -0.13 -0.04 3.26 3.05 2hgcA13 HIS 57 HB3 -0.34 0.03 -0.14 -0.04 3.20 2.71 2hgcA13 HIS 57 HD2 -0.19 0.03 -0.04 -0.04 6.97 6.72 2hgcA13 HIS 57 HE1 -0.01 -0.08 0.01 -0.04 7.75 7.62 2hgcA13 LEU 58 H -0.22 0.14 0.13 -0.55 8.37 7.88 2hgcA13 LEU 58 HA 0.01 0.18 1.00 -0.75 4.35 4.78 2hgcA13 LEU 58 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 2hgcA13 LEU 58 HB3 0.02 0.13 0.06 -0.04 1.64 1.80 2hgcA13 LEU 58 HG 0.06 -0.09 -0.24 -0.04 1.64 1.33 2hgcA13 LEU 58 HD13 0.15 0.02 -0.04 -0.04 0.93 1.02 2hgcA13 LEU 58 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 2hgcA13 TYR 59 H 0.12 0.18 0.13 -0.55 8.29 8.16 2hgcA13 TYR 59 HA -0.04 0.19 0.87 -0.75 4.56 4.82 2hgcA13 TYR 59 HB2 -0.14 0.23 0.15 -0.04 3.06 3.26 2hgcA13 TYR 59 HB3 -0.08 -0.14 0.23 -0.04 2.98 2.94 2hgcA13 TYR 59 HD2 -0.16 0.02 0.01 -0.04 7.15 6.97 2hgcA13 TYR 59 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 2hgcA13 LYS 60 H 0.14 0.10 0.14 -0.55 8.42 8.25 2hgcA13 LYS 60 HA 0.02 0.29 0.06 -0.75 4.32 3.94 2hgcA13 LYS 60 HB2 0.03 -0.07 0.07 -0.04 1.87 1.86 2hgcA13 LYS 60 HB3 0.01 0.11 0.15 -0.04 1.79 2.02 2hgcA13 LYS 60 HG2 0.02 0.08 0.06 -0.04 1.46 1.58 2hgcA13 LYS 60 HG3 0.06 -0.12 0.10 -0.04 1.46 1.46 2hgcA13 LYS 60 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2hgcA13 LYS 60 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2hgcA13 LYS 60 HE2 0.00 0.06 0.06 -0.04 2.99 3.08 2hgcA13 LYS 60 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 2hgcA13 LEU 61 H 0.06 0.02 -0.24 -0.55 8.37 7.65 2hgcA13 LEU 61 HA 0.01 0.23 0.38 -0.75 4.35 4.23 2hgcA13 LEU 61 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 2hgcA13 LEU 61 HB3 -0.00 0.22 -0.06 -0.04 1.64 1.75 2hgcA13 LEU 61 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 2hgcA13 LEU 61 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2hgcA13 LEU 61 HD23 -0.01 -0.00 -0.28 -0.04 0.89 0.55 2hgcA13 GLY 62 H 0.03 0.22 0.02 -0.55 8.43 8.15 2hgcA13 GLY 62 HA2 0.08 -0.04 0.33 -0.51 4.01 3.87 2hgcA13 GLY 62 HA3 0.13 0.17 0.92 -0.51 4.01 4.73 2hgcA13 PRO 63 HA 0.07 0.14 0.46 -0.51 4.44 4.61 2hgcA13 PRO 63 HB2 0.04 0.01 -0.17 -0.04 2.28 2.12 2hgcA13 PRO 63 HB3 0.07 -0.04 -0.09 -0.04 2.02 1.92 2hgcA13 PRO 63 HG2 0.03 0.07 -0.07 -0.04 2.03 2.02 2hgcA13 PRO 63 HG3 0.06 -0.04 -0.05 -0.04 2.03 1.96 2hgcA13 PRO 63 HD2 0.06 0.01 -0.31 -0.04 3.68 3.40 2hgcA13 PRO 63 HD3 0.13 0.09 -0.03 -0.04 3.65 3.80 2hgcA13 GLU 64 H 0.04 0.79 0.40 -0.55 8.60 9.28 2hgcA13 GLU 64 HA 0.02 0.19 0.90 -0.75 4.29 4.64 2hgcA13 GLU 64 HB2 0.02 -0.09 0.02 -0.04 2.09 2.00 2hgcA13 GLU 64 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2hgcA13 GLU 64 HG2 0.02 0.16 -0.25 -0.04 2.34 2.23 2hgcA13 GLU 64 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.22 2hgcA13 LEU 65 H 0.04 0.19 0.16 -0.55 8.37 8.22 2hgcA13 LEU 65 HA 0.07 0.17 1.10 -0.75 4.35 4.93 2hgcA13 LEU 65 HB2 0.13 0.01 0.11 -0.04 1.64 1.85 2hgcA13 LEU 65 HB3 0.12 -0.04 0.07 -0.04 1.64 1.75 2hgcA13 LEU 65 HG 0.10 0.00 -0.08 -0.04 1.64 1.62 2hgcA13 LEU 65 HD13 0.10 -0.00 -0.11 -0.04 0.93 0.87 2hgcA13 LEU 65 HD23 0.21 0.01 -0.12 -0.04 0.89 0.94 2hgcA13 THR 66 H 0.06 0.63 0.21 -0.55 8.28 8.63 2hgcA13 THR 66 HA 0.02 0.19 0.56 -0.75 4.39 4.40 2hgcA13 THR 66 HB -0.03 -0.12 0.18 -0.04 4.32 4.31 2hgcA13 THR 66 HG23 -0.02 0.03 -0.30 -0.04 1.22 0.89 2hgcA13 GLU 67 H 0.00 0.21 0.16 -0.55 8.60 8.42 2hgcA13 GLU 67 HA 0.03 0.14 0.55 -0.75 4.29 4.26 2hgcA13 GLU 67 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2hgcA13 GLU 67 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 2hgcA13 GLU 67 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2hgcA13 GLU 67 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 2hgcA13 LYS 68 H -0.03 0.13 -0.02 -0.55 8.42 7.94 2hgcA13 LYS 68 HA 0.01 0.08 0.39 -0.75 4.32 4.05 2hgcA13 LYS 68 HB2 -0.14 0.01 0.14 -0.04 1.87 1.84 2hgcA13 LYS 68 HB3 -0.22 0.22 0.21 -0.04 1.79 1.96 2hgcA13 LYS 68 HG2 -0.36 -0.06 -0.26 -0.04 1.46 0.74 2hgcA13 LYS 68 HG3 -0.15 -0.04 0.02 -0.04 1.46 1.25 2hgcA13 LYS 68 HD2 -0.86 0.18 -0.23 -0.04 1.69 0.73 2hgcA13 LYS 68 HD3 -0.77 -0.08 -0.09 -0.04 1.68 0.69 2hgcA13 LYS 68 HE2 -0.19 -0.09 0.02 -0.04 2.99 2.69 2hgcA13 LYS 68 HE3 -0.23 -0.03 0.07 -0.04 2.99 2.76 2hgcA13 GLY 69 H 0.04 0.08 -0.18 -0.55 8.43 7.83 2hgcA13 GLY 69 HA2 0.42 0.03 0.40 -0.51 4.01 4.35 2hgcA13 GLY 69 HA3 0.20 0.22 0.41 -0.51 4.01 4.33 2hgcA13 GLU 70 H 0.11 0.60 -0.14 -0.55 8.60 8.62 2hgcA13 GLU 70 HA 0.11 0.05 0.33 -0.75 4.29 4.02 2hgcA13 GLU 70 HB2 0.12 0.04 0.04 -0.04 2.09 2.25 2hgcA13 GLU 70 HB3 0.08 0.04 0.10 -0.04 1.99 2.16 2hgcA13 GLU 70 HG2 0.10 0.00 -0.03 -0.04 2.34 2.37 2hgcA13 GLU 70 HG3 0.07 -0.02 -0.13 -0.04 2.34 2.22 2hgcA13 ASN 71 H 0.10 0.47 -0.29 -0.55 8.53 8.26 2hgcA13 ASN 71 HA 0.05 0.07 0.61 -0.75 4.76 4.74 2hgcA13 ASN 71 HB2 0.08 0.15 0.15 -0.04 2.88 3.23 2hgcA13 ASN 71 HB3 0.06 -0.06 0.02 -0.04 2.79 2.76 2hgcA13 ASN 71 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 2hgcA13 ASN 71 HD22 0.03 -0.06 0.00 -0.04 7.74 7.67 2hgcA13 TYR 72 H 0.26 0.50 -0.17 -0.55 8.29 8.32 2hgcA13 TYR 72 HA 0.07 -0.02 0.38 -0.75 4.56 4.23 2hgcA13 TYR 72 HB2 0.24 0.21 0.16 -0.04 3.06 3.63 2hgcA13 TYR 72 HB3 0.19 0.09 0.13 -0.04 2.98 3.35 2hgcA13 TYR 72 HD2 0.14 0.04 -0.07 -0.04 7.15 7.22 2hgcA13 TYR 72 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 2hgcA13 LEU 73 H 0.21 0.49 -0.30 -0.55 8.37 8.22 2hgcA13 LEU 73 HA 0.57 0.01 0.31 -0.75 4.35 4.49 2hgcA13 LEU 73 HB2 -0.00 0.18 0.08 -0.04 1.64 1.85 2hgcA13 LEU 73 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.51 2hgcA13 LEU 73 HG 0.11 0.26 0.03 -0.04 1.64 2.00 2hgcA13 LEU 73 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.74 2hgcA13 LEU 73 HD23 -0.14 -0.05 -0.15 -0.04 0.89 0.51 2hgcA13 LYS 74 H 0.03 0.28 -0.32 -0.55 8.42 7.85 2hgcA13 LYS 74 HA -0.01 0.07 0.32 -0.75 4.32 3.95 2hgcA13 LYS 74 HB2 0.00 0.07 0.17 -0.04 1.87 2.08 2hgcA13 LYS 74 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 2hgcA13 LYS 74 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 2hgcA13 LYS 74 HG3 -0.01 0.23 0.14 -0.04 1.46 1.78 2hgcA13 LYS 74 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2hgcA13 LYS 74 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2hgcA13 LYS 74 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2hgcA13 LYS 74 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2hgcA13 GLU 75 H -0.04 0.58 -0.07 -0.55 8.60 8.52 2hgcA13 GLU 75 HA -0.06 0.07 0.50 -0.75 4.29 4.05 2hgcA13 GLU 75 HB2 -0.12 0.03 0.11 -0.04 2.09 2.06 2hgcA13 GLU 75 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.85 2hgcA13 GLU 75 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 2hgcA13 GLU 75 HG3 -0.00 0.18 0.04 -0.04 2.34 2.52 2hgcA13 ASN 76 H -0.30 0.61 -0.16 -0.55 8.53 8.13 2hgcA13 ASN 76 HA -0.35 0.05 0.65 -0.75 4.76 4.36 2hgcA13 ASN 76 HB2 -1.05 -0.02 0.08 -0.04 2.88 1.85 2hgcA13 ASN 76 HB3 -1.40 0.08 -0.00 -0.04 2.79 1.42 2hgcA13 ASN 76 HD21 -2.06 0.10 -0.02 -0.04 7.03 5.00 2hgcA13 ASN 76 HD22 -0.98 -0.11 0.04 -0.04 7.74 6.65 2hgcA13 GLY 77 H -0.11 0.15 -0.78 -0.55 8.43 7.14 2hgcA13 GLY 77 HA2 0.17 0.00 0.32 -0.51 4.01 3.99 2hgcA13 GLY 77 HA3 0.03 0.04 0.26 -0.51 4.01 3.83 2hgcA13 THR 78 H -0.05 0.02 -0.83 -0.55 8.28 6.86 2hgcA13 THR 78 HA 0.03 0.12 0.65 -0.75 4.39 4.43 2hgcA13 THR 78 HB -0.00 0.01 0.07 -0.04 4.32 4.36 2hgcA13 THR 78 HG23 -0.04 0.01 0.08 -0.04 1.22 1.23 2hgcA13 TRP 79 H 0.10 0.00 0.08 -0.55 7.97 7.60 2hgcA13 TRP 79 HA -0.07 -0.06 0.32 -0.75 4.62 4.06 2hgcA13 TRP 79 HB2 -0.23 0.14 -0.05 -0.04 3.23 3.05 2hgcA13 TRP 79 HB3 -0.02 0.25 -0.08 -0.04 3.23 3.34 2hgcA13 TRP 79 HD1 -0.05 0.03 0.06 -0.04 7.22 7.22 2hgcA13 TRP 79 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.12 2hgcA13 TRP 79 HE3 0.22 0.15 -0.03 -0.04 7.59 7.89 2hgcA13 TRP 79 HZ2 0.05 -0.08 -0.14 -0.04 7.44 7.23 2hgcA13 TRP 79 HZ3 0.11 0.02 0.01 -0.04 7.13 7.23 2hgcA13 TRP 79 HH2 0.07 -0.03 -0.00 -0.04 7.19 7.18 2hgcA13 SER 80 H -1.41 0.08 0.13 -0.55 8.46 6.72 2hgcA13 SER 80 HA -0.82 -0.03 0.28 -0.75 4.49 3.16 2hgcA13 SER 80 HB2 -0.21 -0.05 0.19 -0.04 3.95 3.83 2hgcA13 SER 80 HB3 -0.22 0.00 0.03 -0.04 3.93 3.70 2hgcA13 LYS 81 H -0.30 -0.04 -0.66 -0.55 8.42 6.86 2hgcA13 LYS 81 HA -0.10 0.18 0.44 -0.75 4.32 4.09 2hgcA13 LYS 81 HB2 -0.04 -0.08 0.10 -0.04 1.87 1.81 2hgcA13 LYS 81 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 2hgcA13 LYS 81 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.40 2hgcA13 LYS 81 HG3 -0.01 0.12 -0.13 -0.04 1.46 1.39 2hgcA13 LYS 81 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 2hgcA13 LYS 81 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 2hgcA13 LYS 81 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 2hgcA13 LYS 81 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2hgcA13 ALA 82 H -0.15 0.67 0.02 -0.55 8.40 8.39 2hgcA13 ALA 82 HA -0.09 0.19 0.67 -0.75 4.34 4.36 2hgcA13 ALA 82 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27