============================================================================= 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 -8.689 1.429 -4.610 -99.200 -91.000 PHE 11 1.000 -0.457 0.255 -10.844 -99.200 -91.000 PHE 29 1.000 2.435 4.799 4.444 -99.200 -91.000 PHE 35 1.000 -5.870 -6.074 6.181 -99.200 -91.000 TYR 41 0.840 -4.348 -7.395 -0.018 -99.200 -91.000 HIS 46 0.900 15.046 -2.899 5.404 -99.200 -91.000 TYR 47 0.840 7.720 -4.693 8.439 -99.200 -91.000 HIS 53 0.900 12.227 2.947 7.522 -99.200 -91.000 TYR 55 0.840 14.192 1.579 1.506 -99.200 -91.000 TYR 68 0.840 -9.254 -4.999 -1.437 -99.200 -91.000 TRP 75 1.040 -12.795 4.644 -0.689 -99.200 -91.000 TRP6 75 1.020 -10.884 6.024 -0.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgcA19 LYS 5 H -0.11 0.22 0.06 -0.55 8.42 8.03 2hgcA19 LYS 5 HA -0.67 0.08 0.25 -0.75 4.32 3.23 2hgcA19 LYS 5 HB2 -0.15 -0.07 0.12 -0.04 1.87 1.73 2hgcA19 LYS 5 HB3 -0.41 0.04 -0.02 -0.04 1.79 1.36 2hgcA19 LYS 5 HG2 0.13 0.04 0.04 -0.04 1.46 1.63 2hgcA19 LYS 5 HG3 -0.11 0.04 0.06 -0.04 1.46 1.41 2hgcA19 LYS 5 HD2 -0.09 -0.05 0.07 -0.04 1.69 1.57 2hgcA19 LYS 5 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 2hgcA19 LYS 5 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 2hgcA19 LYS 5 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2hgcA19 LEU 6 H -0.23 0.24 0.12 -0.55 8.37 7.94 2hgcA19 LEU 6 HA -0.31 0.14 0.48 -0.75 4.35 3.91 2hgcA19 LEU 6 HB2 -0.11 0.01 0.09 -0.04 1.64 1.59 2hgcA19 LEU 6 HB3 -0.07 0.01 0.01 -0.04 1.64 1.55 2hgcA19 LEU 6 HG -0.00 -0.01 0.04 -0.04 1.64 1.62 2hgcA19 LEU 6 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 2hgcA19 LEU 6 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.87 2hgcA19 ARG 7 H -0.18 0.13 -0.20 -0.55 8.46 7.66 2hgcA19 ARG 7 HA -0.13 0.09 0.38 -0.75 4.34 3.92 2hgcA19 ARG 7 HB2 -0.06 0.01 -0.03 -0.04 1.90 1.77 2hgcA19 ARG 7 HB3 -0.12 0.07 -0.01 -0.04 1.80 1.70 2hgcA19 ARG 7 HG2 -0.16 -0.08 0.06 -0.04 1.67 1.45 2hgcA19 ARG 7 HG3 -0.15 0.09 -0.00 -0.04 1.67 1.57 2hgcA19 ARG 7 HD2 -0.04 0.06 0.04 -0.04 3.22 3.24 2hgcA19 ARG 7 HD3 -0.13 -0.08 -0.04 -0.04 3.22 2.93 2hgcA19 TYR 8 H -0.11 0.10 -0.42 -0.55 8.29 7.31 2hgcA19 TYR 8 HA -0.03 0.07 0.30 -0.75 4.56 4.14 2hgcA19 TYR 8 HB2 -0.09 -0.04 0.04 -0.04 3.06 2.93 2hgcA19 TYR 8 HB3 -0.44 0.18 0.11 -0.04 2.98 2.79 2hgcA19 TYR 8 HD2 -0.01 -0.04 -0.14 -0.04 7.15 6.93 2hgcA19 TYR 8 HE2 0.14 -0.02 -0.00 -0.04 6.85 6.93 2hgcA19 ALA 9 H -0.33 0.32 -0.21 -0.55 8.40 7.63 2hgcA19 ALA 9 HA -0.10 0.09 0.35 -0.75 4.34 3.92 2hgcA19 ALA 9 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2hgcA19 ILE 10 H -0.11 0.42 -0.27 -0.55 8.25 7.74 2hgcA19 ILE 10 HA 0.02 0.03 0.32 -0.75 4.18 3.80 2hgcA19 ILE 10 HB -0.12 0.12 0.07 -0.04 1.89 1.92 2hgcA19 ILE 10 HG12 0.08 -0.05 -0.05 -0.04 1.49 1.43 2hgcA19 ILE 10 HG13 -0.05 0.28 0.06 -0.04 1.21 1.45 2hgcA19 ILE 10 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.60 2hgcA19 ILE 10 HD13 -0.19 -0.04 -0.08 -0.04 0.88 0.53 2hgcA19 LEU 11 H -0.12 0.42 -0.26 -0.55 8.37 7.87 2hgcA19 LEU 11 HA -0.03 -0.00 0.32 -0.75 4.35 3.88 2hgcA19 LEU 11 HB2 -0.15 0.18 0.15 -0.04 1.64 1.77 2hgcA19 LEU 11 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 2hgcA19 LEU 11 HG -0.10 0.23 0.03 -0.04 1.64 1.76 2hgcA19 LEU 11 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2hgcA19 LEU 11 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.71 2hgcA19 LYS 12 H -0.26 0.57 -0.19 -0.55 8.42 7.98 2hgcA19 LYS 12 HA 0.00 0.04 0.42 -0.75 4.32 4.02 2hgcA19 LYS 12 HB2 -0.47 0.04 0.08 -0.04 1.87 1.47 2hgcA19 LYS 12 HB3 -0.14 0.08 0.11 -0.04 1.79 1.80 2hgcA19 LYS 12 HG2 0.06 -0.03 -0.13 -0.04 1.46 1.32 2hgcA19 LYS 12 HG3 0.05 -0.02 0.03 -0.04 1.46 1.49 2hgcA19 LYS 12 HD2 0.10 0.00 -0.03 -0.04 1.69 1.72 2hgcA19 LYS 12 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2hgcA19 LYS 12 HE2 0.16 0.01 -0.04 -0.04 2.99 3.08 2hgcA19 LYS 12 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 2hgcA19 GLU 13 H -0.02 0.59 -0.09 -0.55 8.60 8.54 2hgcA19 GLU 13 HA 0.05 0.04 0.37 -0.75 4.29 4.00 2hgcA19 GLU 13 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 2hgcA19 GLU 13 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.97 2hgcA19 GLU 13 HG2 0.04 0.34 0.07 -0.04 2.34 2.74 2hgcA19 GLU 13 HG3 0.07 -0.04 -0.03 -0.04 2.34 2.29 2hgcA19 ILE 14 H 0.05 0.62 -0.22 -0.55 8.25 8.15 2hgcA19 ILE 14 HA 0.07 -0.04 0.51 -0.75 4.18 3.96 2hgcA19 ILE 14 HB 0.06 0.14 0.09 -0.04 1.89 2.14 2hgcA19 ILE 14 HG12 0.08 -0.08 -0.01 -0.04 1.49 1.43 2hgcA19 ILE 14 HG13 0.05 0.19 0.03 -0.04 1.21 1.44 2hgcA19 ILE 14 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 2hgcA19 ILE 14 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 2hgcA19 PHE 15 H 0.18 0.42 -0.23 -0.55 8.34 8.15 2hgcA19 PHE 15 HA 0.01 0.04 0.38 -0.75 4.62 4.29 2hgcA19 PHE 15 HB2 -0.00 0.01 0.11 -0.04 3.15 3.23 2hgcA19 PHE 15 HB3 -0.01 0.06 0.23 -0.04 3.06 3.29 2hgcA19 PHE 15 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.23 2hgcA19 PHE 15 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2hgcA19 PHE 15 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2hgcA19 GLU 16 H 0.12 0.83 0.08 -0.55 8.60 9.08 2hgcA19 GLU 16 HA -0.15 0.05 0.41 -0.75 4.29 3.84 2hgcA19 GLU 16 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 2hgcA19 GLU 16 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 2hgcA19 GLU 16 HG2 0.18 -0.05 0.01 -0.04 2.34 2.44 2hgcA19 GLU 16 HG3 0.12 0.17 0.02 -0.04 2.34 2.61 2hgcA19 GLY 17 H 0.01 0.30 -0.31 -0.55 8.43 7.88 2hgcA19 GLY 17 HA2 -0.01 0.08 0.54 -0.51 4.01 4.11 2hgcA19 GLY 17 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2hgcA19 ASN 18 H -0.01 0.37 -0.19 -0.55 8.53 8.16 2hgcA19 ASN 18 HA -0.01 0.05 0.35 -0.75 4.76 4.40 2hgcA19 ASN 18 HB2 -0.06 -0.03 -0.16 -0.04 2.88 2.59 2hgcA19 ASN 18 HB3 -0.01 0.23 0.31 -0.04 2.79 3.27 2hgcA19 ASN 18 HD21 -0.00 -0.11 0.10 -0.04 7.03 6.98 2hgcA19 ASN 18 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.78 2hgcA19 THR 19 H 0.03 -0.04 -0.29 -0.55 8.28 7.43 2hgcA19 THR 19 HA 0.05 -0.14 0.09 -0.75 4.39 3.63 2hgcA19 THR 19 HB 0.06 0.02 0.06 -0.04 4.32 4.42 2hgcA19 THR 19 HG23 0.07 -0.06 -0.01 -0.04 1.22 1.18 2hgcA19 PRO 20 HA 0.05 0.02 0.21 -0.51 4.44 4.21 2hgcA19 PRO 20 HB2 0.04 -0.03 -0.13 -0.04 2.28 2.12 2hgcA19 PRO 20 HB3 0.07 0.06 -0.49 -0.04 2.02 1.62 2hgcA19 PRO 20 HG2 0.04 -0.04 -0.04 -0.04 2.03 1.96 2hgcA19 PRO 20 HG3 0.08 -0.08 -0.09 -0.04 2.03 1.90 2hgcA19 PRO 20 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 2hgcA19 PRO 20 HD3 0.06 0.06 0.13 -0.04 3.65 3.86 2hgcA19 LEU 21 H 0.05 0.20 0.06 -0.55 8.37 8.13 2hgcA19 LEU 21 HA -0.02 0.11 0.58 -0.75 4.35 4.26 2hgcA19 LEU 21 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.58 2hgcA19 LEU 21 HB3 0.03 0.16 -0.24 -0.04 1.64 1.54 2hgcA19 LEU 21 HG 0.09 -0.06 -0.16 -0.04 1.64 1.47 2hgcA19 LEU 21 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 2hgcA19 LEU 21 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.89 2hgcA19 SER 22 H -0.11 0.17 0.11 -0.55 8.46 8.08 2hgcA19 SER 22 HA -0.47 0.23 0.77 -0.75 4.49 4.26 2hgcA19 SER 22 HB2 -0.14 -0.03 0.09 -0.04 3.95 3.83 2hgcA19 SER 22 HB3 -0.21 -0.07 0.18 -0.04 3.93 3.79 2hgcA19 GLU 23 H -0.54 0.19 0.14 -0.55 8.60 7.85 2hgcA19 GLU 23 HA -0.39 0.09 0.35 -0.75 4.29 3.58 2hgcA19 GLU 23 HB2 -0.08 0.37 -0.31 -0.04 2.09 2.03 2hgcA19 GLU 23 HB3 -0.18 0.01 -0.11 -0.04 1.99 1.68 2hgcA19 GLU 23 HG2 -0.09 -0.09 -0.09 -0.04 2.34 2.03 2hgcA19 GLU 23 HG3 -0.29 -0.01 0.14 -0.04 2.34 2.14 2hgcA19 ASN 24 H -0.15 0.04 -0.16 -0.55 8.53 7.71 2hgcA19 ASN 24 HA -0.05 0.15 0.39 -0.75 4.76 4.50 2hgcA19 ASN 24 HB2 -0.04 0.09 0.05 -0.04 2.88 2.94 2hgcA19 ASN 24 HB3 -0.06 -0.04 0.08 -0.04 2.79 2.72 2hgcA19 ASN 24 HD21 -0.03 0.07 -0.26 -0.04 7.03 6.77 2hgcA19 ASN 24 HD22 -0.04 0.02 -0.11 -0.04 7.74 7.56 2hgcA19 ASP 25 H -0.11 0.01 -0.54 -0.55 8.40 7.21 2hgcA19 ASP 25 HA -0.03 0.13 0.46 -0.75 4.63 4.44 2hgcA19 ASP 25 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 2hgcA19 ASP 25 HB3 -0.02 0.11 0.00 -0.04 2.70 2.75 2hgcA19 ILE 26 H -0.06 0.31 -0.08 -0.55 8.25 7.86 2hgcA19 ILE 26 HA 0.04 0.14 0.39 -0.75 4.18 3.99 2hgcA19 ILE 26 HB 0.08 0.01 -0.03 -0.04 1.89 1.91 2hgcA19 ILE 26 HG12 0.09 0.00 -0.28 -0.04 1.49 1.26 2hgcA19 ILE 26 HG13 0.08 0.06 -0.03 -0.04 1.21 1.27 2hgcA19 ILE 26 HG23 0.08 -0.01 -0.01 -0.04 0.93 0.95 2hgcA19 ILE 26 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.75 2hgcA19 GLY 27 H -0.00 0.40 -0.08 -0.55 8.43 8.20 2hgcA19 GLY 27 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 2hgcA19 GLY 27 HA3 0.05 0.21 0.87 -0.51 4.01 4.62 2hgcA19 VAL 28 H 0.02 0.42 0.24 -0.55 8.24 8.37 2hgcA19 VAL 28 HA 0.05 0.23 0.88 -0.75 4.13 4.53 2hgcA19 VAL 28 HB 0.08 -0.18 0.13 -0.04 2.12 2.10 2hgcA19 VAL 28 HG13 0.08 0.03 -0.23 -0.04 0.97 0.81 2hgcA19 VAL 28 HG23 0.20 0.01 -0.10 -0.04 0.95 1.02 2hgcA19 THR 29 H 0.04 0.10 0.15 -0.55 8.28 8.03 2hgcA19 THR 29 HA 0.00 0.25 0.65 -0.75 4.39 4.54 2hgcA19 THR 29 HB 0.01 -0.07 0.18 -0.04 4.32 4.40 2hgcA19 THR 29 HG23 0.01 0.07 0.02 -0.04 1.22 1.29 2hgcA19 GLU 30 H -0.00 0.26 0.18 -0.55 8.60 8.49 2hgcA19 GLU 30 HA 0.03 0.07 0.55 -0.75 4.29 4.18 2hgcA19 GLU 30 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 2hgcA19 GLU 30 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 2hgcA19 GLU 30 HG2 -0.04 0.00 0.11 -0.04 2.34 2.37 2hgcA19 GLU 30 HG3 -0.02 -0.04 0.17 -0.04 2.34 2.41 2hgcA19 ASP 31 H 0.01 0.10 -0.11 -0.55 8.40 7.85 2hgcA19 ASP 31 HA 0.00 0.14 0.37 -0.75 4.63 4.39 2hgcA19 ASP 31 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 2hgcA19 ASP 31 HB3 0.01 -0.14 0.10 -0.04 2.70 2.62 2hgcA19 GLN 32 H 0.03 0.00 -0.23 -0.55 8.47 7.73 2hgcA19 GLN 32 HA -0.01 0.10 0.27 -0.75 4.36 3.96 2hgcA19 GLN 32 HB2 0.02 -0.02 0.14 -0.04 2.15 2.24 2hgcA19 GLN 32 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 2hgcA19 GLN 32 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 2hgcA19 GLN 32 HG3 -0.00 0.03 -0.14 -0.04 2.39 2.23 2hgcA19 GLN 32 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2hgcA19 GLN 32 HE22 -0.03 0.05 0.01 -0.04 7.69 7.67 2hgcA19 PHE 33 H 0.16 0.62 -0.15 -0.55 8.34 8.42 2hgcA19 PHE 33 HA -0.03 0.05 0.32 -0.75 4.62 4.20 2hgcA19 PHE 33 HB2 -0.03 0.02 0.04 -0.04 3.15 3.14 2hgcA19 PHE 33 HB3 -0.04 -0.01 0.15 -0.04 3.06 3.11 2hgcA19 PHE 33 HD2 -0.05 0.00 -0.11 -0.04 7.28 7.09 2hgcA19 PHE 33 HE2 -0.05 0.04 -0.07 -0.04 7.38 7.26 2hgcA19 PHE 33 HZ -0.03 0.09 0.01 -0.04 7.32 7.35 2hgcA19 ASP 34 H 0.13 0.63 -0.02 -0.55 8.40 8.59 2hgcA19 ASP 34 HA -0.02 0.04 0.41 -0.75 4.63 4.30 2hgcA19 ASP 34 HB2 0.03 -0.06 0.16 -0.04 2.71 2.80 2hgcA19 ASP 34 HB3 0.01 0.12 0.17 -0.04 2.70 2.96 2hgcA19 ASP 35 H -0.01 0.54 -0.09 -0.55 8.40 8.29 2hgcA19 ASP 35 HA -0.01 0.04 0.43 -0.75 4.63 4.33 2hgcA19 ASP 35 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 2hgcA19 ASP 35 HB3 -0.04 0.02 0.11 -0.04 2.70 2.76 2hgcA19 ALA 36 H -0.07 0.57 -0.25 -0.55 8.40 8.10 2hgcA19 ALA 36 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 2hgcA19 ALA 36 HB3 -0.16 0.02 0.09 -0.04 1.41 1.33 2hgcA19 VAL 37 H -0.21 0.66 -0.04 -0.55 8.24 8.10 2hgcA19 VAL 37 HA -0.13 -0.01 0.35 -0.75 4.13 3.59 2hgcA19 VAL 37 HB -0.12 0.11 0.15 -0.04 2.12 2.22 2hgcA19 VAL 37 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 2hgcA19 VAL 37 HG23 -0.50 0.08 0.03 -0.04 0.95 0.53 2hgcA19 ASN 38 H -0.01 0.51 -0.21 -0.55 8.53 8.27 2hgcA19 ASN 38 HA 0.12 0.05 0.44 -0.75 4.76 4.61 2hgcA19 ASN 38 HB2 0.04 0.10 0.18 -0.04 2.88 3.17 2hgcA19 ASN 38 HB3 0.08 -0.02 0.00 -0.04 2.79 2.81 2hgcA19 ASN 38 HD21 -0.03 0.52 0.08 -0.04 7.03 7.56 2hgcA19 ASN 38 HD22 -0.10 -0.03 0.03 -0.04 7.74 7.59 2hgcA19 PHE 39 H 0.13 0.55 -0.10 -0.55 8.34 8.37 2hgcA19 PHE 39 HA -0.02 0.04 0.48 -0.75 4.62 4.36 2hgcA19 PHE 39 HB2 -0.06 0.02 0.14 -0.04 3.15 3.21 2hgcA19 PHE 39 HB3 -0.11 0.08 0.20 -0.04 3.06 3.19 2hgcA19 PHE 39 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.08 2hgcA19 PHE 39 HE2 -0.17 -0.01 -0.03 -0.04 7.38 7.14 2hgcA19 PHE 39 HZ -0.07 0.01 -0.02 -0.04 7.32 7.21 2hgcA19 LEU 40 H 0.02 0.76 -0.09 -0.55 8.37 8.51 2hgcA19 LEU 40 HA -0.21 0.01 0.41 -0.75 4.35 3.80 2hgcA19 LEU 40 HB2 -0.06 0.13 0.17 -0.04 1.64 1.84 2hgcA19 LEU 40 HB3 -0.03 -0.12 0.00 -0.04 1.64 1.44 2hgcA19 LEU 40 HG -0.07 0.16 0.02 -0.04 1.64 1.71 2hgcA19 LEU 40 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.59 2hgcA19 LEU 40 HD23 -0.40 -0.02 -0.05 -0.04 0.89 0.38 2hgcA19 LYS 41 H -0.02 0.74 -0.04 -0.55 8.42 8.55 2hgcA19 LYS 41 HA -0.03 0.02 0.58 -0.75 4.32 4.14 2hgcA19 LYS 41 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 2hgcA19 LYS 41 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 2hgcA19 LYS 41 HG2 -0.09 0.02 -0.00 -0.04 1.46 1.35 2hgcA19 LYS 41 HG3 -0.07 0.03 0.14 -0.04 1.46 1.52 2hgcA19 LYS 41 HD2 -0.23 -0.01 0.01 -0.04 1.69 1.42 2hgcA19 LYS 41 HD3 -0.15 -0.05 -0.04 -0.04 1.68 1.40 2hgcA19 LYS 41 HE2 -0.94 -0.03 -0.08 -0.04 2.99 1.91 2hgcA19 LYS 41 HE3 -0.09 0.04 -0.04 -0.04 2.99 2.87 2hgcA19 ARG 42 H -0.07 0.29 -0.47 -0.55 8.46 7.66 2hgcA19 ARG 42 HA -0.06 0.02 0.36 -0.75 4.34 3.90 2hgcA19 ARG 42 HB2 -0.05 0.20 0.26 -0.04 1.90 2.27 2hgcA19 ARG 42 HB3 -0.23 0.04 0.18 -0.04 1.80 1.74 2hgcA19 ARG 42 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 2hgcA19 ARG 42 HG3 -0.05 -0.01 -0.02 -0.04 1.67 1.55 2hgcA19 ARG 42 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 2hgcA19 ARG 42 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 2hgcA19 GLU 43 H -0.19 0.35 -0.09 -0.55 8.60 8.12 2hgcA19 GLU 43 HA -0.15 0.15 0.66 -0.75 4.29 4.20 2hgcA19 GLU 43 HB2 -0.10 -0.01 -0.01 -0.04 2.09 1.93 2hgcA19 GLU 43 HB3 -0.23 -0.03 0.08 -0.04 1.99 1.77 2hgcA19 GLU 43 HG2 -0.17 0.02 -0.06 -0.04 2.34 2.09 2hgcA19 GLU 43 HG3 -0.47 0.08 0.04 -0.04 2.34 1.95 2hgcA19 GLY 44 H -0.09 0.12 -0.51 -0.55 8.43 7.40 2hgcA19 GLY 44 HA2 -0.08 0.10 0.30 -0.51 4.01 3.83 2hgcA19 GLY 44 HA3 -0.14 0.08 0.49 -0.51 4.01 3.94 2hgcA19 TYR 45 H 0.08 0.77 0.22 -0.55 8.29 8.81 2hgcA19 TYR 45 HA -0.08 -0.02 0.71 -0.75 4.56 4.42 2hgcA19 TYR 45 HB2 -0.12 0.00 0.11 -0.04 3.06 3.01 2hgcA19 TYR 45 HB3 -0.08 -0.05 -0.01 -0.04 2.98 2.79 2hgcA19 TYR 45 HD2 -0.19 0.09 -0.02 -0.04 7.15 6.99 2hgcA19 TYR 45 HE2 -0.42 0.04 -0.07 -0.04 6.85 6.36 2hgcA19 ILE 46 H 0.05 0.16 -0.01 -0.55 8.25 7.90 2hgcA19 ILE 46 HA 0.03 0.35 0.96 -0.75 4.18 4.77 2hgcA19 ILE 46 HB 0.03 0.10 -0.06 -0.04 1.89 1.92 2hgcA19 ILE 46 HG12 0.01 0.00 -0.33 -0.04 1.49 1.13 2hgcA19 ILE 46 HG13 -0.00 0.00 -0.14 -0.04 1.21 1.03 2hgcA19 ILE 46 HG23 0.04 -0.03 -0.27 -0.04 0.93 0.63 2hgcA19 ILE 46 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 2hgcA19 ILE 47 H 0.02 0.72 0.33 -0.55 8.25 8.76 2hgcA19 ILE 47 HA -0.01 0.18 0.92 -0.75 4.18 4.51 2hgcA19 ILE 47 HB -0.00 -0.03 0.11 -0.04 1.89 1.92 2hgcA19 ILE 47 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 2hgcA19 ILE 47 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 2hgcA19 ILE 47 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 2hgcA19 ILE 47 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 2hgcA19 GLY 48 H 0.01 0.18 0.15 -0.55 8.43 8.22 2hgcA19 GLY 48 HA2 0.04 0.03 0.29 -0.51 4.01 3.87 2hgcA19 GLY 48 HA3 0.05 0.40 0.68 -0.51 4.01 4.63 2hgcA19 VAL 49 H 0.02 -0.00 -0.22 -0.55 8.24 7.49 2hgcA19 VAL 49 HA 0.08 0.10 0.44 -0.75 4.13 4.00 2hgcA19 VAL 49 HB -0.01 0.01 -0.01 -0.04 2.12 2.08 2hgcA19 VAL 49 HG13 0.21 -0.00 -0.25 -0.04 0.97 0.89 2hgcA19 VAL 49 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 2hgcA19 HIS 50 H 0.19 0.24 0.19 -0.55 8.41 8.48 2hgcA19 HIS 50 HA 0.11 0.15 0.84 -0.75 4.63 4.98 2hgcA19 HIS 50 HB2 0.22 0.06 0.03 -0.04 3.26 3.53 2hgcA19 HIS 50 HB3 0.24 0.01 0.18 -0.04 3.20 3.58 2hgcA19 HIS 50 HD2 0.10 -0.02 0.03 -0.04 6.97 7.03 2hgcA19 HIS 50 HE1 0.08 -0.06 -0.09 -0.04 7.75 7.64 2hgcA19 TYR 51 H 0.04 0.22 0.08 -0.55 8.29 8.08 2hgcA19 TYR 51 HA -0.10 0.27 0.72 -0.75 4.56 4.70 2hgcA19 TYR 51 HB2 -0.06 0.04 -0.07 -0.04 3.06 2.93 2hgcA19 TYR 51 HB3 -0.06 -0.09 -0.41 -0.04 2.98 2.37 2hgcA19 TYR 51 HD2 -0.03 -0.05 -0.50 -0.04 7.15 6.53 2hgcA19 TYR 51 HE2 -0.02 -0.05 -0.13 -0.04 6.85 6.61 2hgcA19 SER 52 H -0.01 0.50 0.15 -0.55 8.46 8.55 2hgcA19 SER 52 HA -0.10 0.19 0.66 -0.75 4.49 4.49 2hgcA19 SER 52 HB2 0.06 -0.28 0.25 -0.04 3.95 3.94 2hgcA19 SER 52 HB3 0.03 0.06 0.06 -0.04 3.93 4.03 2hgcA19 ASP 53 H 0.00 -0.09 0.19 -0.55 8.40 7.95 2hgcA19 ASP 53 HA 0.03 0.31 0.84 -0.75 4.63 5.06 2hgcA19 ASP 53 HB2 0.01 -0.09 0.08 -0.04 2.71 2.66 2hgcA19 ASP 53 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2hgcA19 ASP 54 H -0.05 -0.28 0.17 -0.55 8.40 7.69 2hgcA19 ASP 54 HA 0.02 0.16 0.42 -0.75 4.63 4.47 2hgcA19 ASP 54 HB2 -0.05 0.02 0.05 -0.04 2.71 2.69 2hgcA19 ASP 54 HB3 -0.01 0.22 -0.21 -0.04 2.70 2.66 2hgcA19 ARG 55 H -0.14 -0.15 0.22 -0.55 8.46 7.84 2hgcA19 ARG 55 HA -0.37 0.23 0.73 -0.75 4.34 4.18 2hgcA19 ARG 55 HB2 -0.10 -0.11 0.17 -0.04 1.90 1.82 2hgcA19 ARG 55 HB3 -0.22 0.12 -0.01 -0.04 1.80 1.64 2hgcA19 ARG 55 HG2 -0.11 -0.02 0.04 -0.04 1.67 1.54 2hgcA19 ARG 55 HG3 -0.16 0.07 0.11 -0.04 1.67 1.64 2hgcA19 ARG 55 HD2 -0.14 -0.04 -0.20 -0.04 3.22 2.80 2hgcA19 ARG 55 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.07 2hgcA19 PRO 56 HA 0.01 0.29 0.53 -0.51 4.44 4.76 2hgcA19 PRO 56 HB2 -0.02 -0.02 -0.12 -0.04 2.28 2.08 2hgcA19 PRO 56 HB3 0.19 0.05 -0.08 -0.04 2.02 2.14 2hgcA19 PRO 56 HG2 -0.10 -0.01 0.07 -0.04 2.03 1.94 2hgcA19 PRO 56 HG3 -0.28 0.11 0.01 -0.04 2.03 1.83 2hgcA19 PRO 56 HD2 -0.20 0.04 0.25 -0.04 3.68 3.73 2hgcA19 PRO 56 HD3 -0.40 0.19 0.33 -0.04 3.65 3.73 2hgcA19 HIS 57 H 0.08 0.60 0.24 -0.55 8.41 8.78 2hgcA19 HIS 57 HA -0.09 0.10 0.87 -0.75 4.63 4.76 2hgcA19 HIS 57 HB2 -0.06 0.05 0.10 -0.04 3.26 3.31 2hgcA19 HIS 57 HB3 -0.25 0.02 -0.07 -0.04 3.20 2.86 2hgcA19 HIS 57 HD2 0.03 0.01 -0.02 -0.04 6.97 6.95 2hgcA19 HIS 57 HE1 -0.01 -0.09 -0.05 -0.04 7.75 7.56 2hgcA19 LEU 58 H -0.07 0.14 0.04 -0.55 8.37 7.94 2hgcA19 LEU 58 HA -0.15 0.11 0.79 -0.75 4.35 4.35 2hgcA19 LEU 58 HB2 0.05 -0.07 0.15 -0.04 1.64 1.74 2hgcA19 LEU 58 HB3 0.04 0.12 0.05 -0.04 1.64 1.81 2hgcA19 LEU 58 HG 0.11 -0.06 -0.09 -0.04 1.64 1.56 2hgcA19 LEU 58 HD13 0.21 0.03 -0.00 -0.04 0.93 1.13 2hgcA19 LEU 58 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 2hgcA19 TYR 59 H -0.11 0.16 0.07 -0.55 8.29 7.86 2hgcA19 TYR 59 HA 0.06 0.18 0.76 -0.75 4.56 4.80 2hgcA19 TYR 59 HB2 0.05 0.14 -0.09 -0.04 3.06 3.12 2hgcA19 TYR 59 HB3 0.04 -0.07 0.14 -0.04 2.98 3.04 2hgcA19 TYR 59 HD2 0.06 0.07 -0.03 -0.04 7.15 7.21 2hgcA19 TYR 59 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.83 2hgcA19 LYS 60 H 0.18 0.10 0.09 -0.55 8.42 8.24 2hgcA19 LYS 60 HA 0.07 0.28 0.18 -0.75 4.32 4.10 2hgcA19 LYS 60 HB2 0.06 -0.09 0.07 -0.04 1.87 1.87 2hgcA19 LYS 60 HB3 0.04 0.11 0.08 -0.04 1.79 1.98 2hgcA19 LYS 60 HG2 0.05 0.14 0.09 -0.04 1.46 1.70 2hgcA19 LYS 60 HG3 0.08 -0.13 0.08 -0.04 1.46 1.45 2hgcA19 LYS 60 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 2hgcA19 LYS 60 HD3 0.03 0.06 0.05 -0.04 1.68 1.77 2hgcA19 LYS 60 HE2 0.03 0.06 0.04 -0.04 2.99 3.07 2hgcA19 LYS 60 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 2hgcA19 LEU 61 H 0.14 -0.03 -0.25 -0.55 8.37 7.68 2hgcA19 LEU 61 HA 0.07 0.26 0.70 -0.75 4.35 4.62 2hgcA19 LEU 61 HB2 0.05 -0.08 0.13 -0.04 1.64 1.69 2hgcA19 LEU 61 HB3 0.05 0.02 0.01 -0.04 1.64 1.67 2hgcA19 LEU 61 HG 0.03 0.19 -0.03 -0.04 1.64 1.79 2hgcA19 LEU 61 HD13 0.03 -0.06 -0.26 -0.04 0.93 0.60 2hgcA19 LEU 61 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2hgcA19 GLY 62 H 0.08 0.28 -0.18 -0.55 8.43 8.06 2hgcA19 GLY 62 HA2 0.14 0.15 0.76 -0.51 4.01 4.55 2hgcA19 GLY 62 HA3 0.13 -0.09 0.28 -0.51 4.01 3.82 2hgcA19 PRO 63 HA 0.05 0.29 0.34 -0.51 4.44 4.60 2hgcA19 PRO 63 HB2 0.04 0.01 -0.11 -0.04 2.28 2.19 2hgcA19 PRO 63 HB3 0.03 -0.06 -0.07 -0.04 2.02 1.89 2hgcA19 PRO 63 HG2 0.06 0.10 0.03 -0.04 2.03 2.18 2hgcA19 PRO 63 HG3 0.05 -0.04 0.00 -0.04 2.03 2.00 2hgcA19 PRO 63 HD2 0.07 0.15 0.05 -0.04 3.68 3.90 2hgcA19 PRO 63 HD3 0.05 0.01 0.12 -0.04 3.65 3.79 2hgcA19 GLU 64 H 0.04 0.75 0.41 -0.55 8.60 9.26 2hgcA19 GLU 64 HA 0.06 0.19 0.89 -0.75 4.29 4.68 2hgcA19 GLU 64 HB2 0.03 -0.12 0.04 -0.04 2.09 2.00 2hgcA19 GLU 64 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2hgcA19 GLU 64 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 2hgcA19 GLU 64 HG3 0.04 0.16 -0.07 -0.04 2.34 2.44 2hgcA19 LEU 65 H 0.08 0.20 0.15 -0.55 8.37 8.26 2hgcA19 LEU 65 HA 0.05 0.20 0.93 -0.75 4.35 4.77 2hgcA19 LEU 65 HB2 0.10 0.01 0.12 -0.04 1.64 1.84 2hgcA19 LEU 65 HB3 0.02 -0.01 0.00 -0.04 1.64 1.62 2hgcA19 LEU 65 HG 0.06 -0.02 -0.09 -0.04 1.64 1.55 2hgcA19 LEU 65 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.86 2hgcA19 LEU 65 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 2hgcA19 THR 66 H 0.01 0.66 0.33 -0.55 8.28 8.73 2hgcA19 THR 66 HA -0.01 0.20 0.64 -0.75 4.39 4.47 2hgcA19 THR 66 HB -0.06 -0.13 0.21 -0.04 4.32 4.30 2hgcA19 THR 66 HG23 -0.03 0.05 -0.20 -0.04 1.22 1.00 2hgcA19 GLU 67 H -0.03 0.23 0.19 -0.55 8.60 8.44 2hgcA19 GLU 67 HA -0.01 0.11 0.47 -0.75 4.29 4.11 2hgcA19 GLU 67 HB2 -0.02 0.06 0.16 -0.04 2.09 2.25 2hgcA19 GLU 67 HB3 -0.04 0.01 0.13 -0.04 1.99 2.05 2hgcA19 GLU 67 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 2hgcA19 GLU 67 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.17 2hgcA19 LYS 68 H -0.10 0.15 -0.10 -0.55 8.42 7.82 2hgcA19 LYS 68 HA -0.09 0.08 0.34 -0.75 4.32 3.89 2hgcA19 LYS 68 HB2 -0.26 0.04 0.10 -0.04 1.87 1.71 2hgcA19 LYS 68 HB3 -0.45 0.10 0.02 -0.04 1.79 1.43 2hgcA19 LYS 68 HG2 -0.83 0.14 -0.15 -0.04 1.46 0.58 2hgcA19 LYS 68 HG3 -0.89 -0.07 -0.15 -0.04 1.46 0.30 2hgcA19 LYS 68 HD2 -0.13 -0.06 0.04 -0.04 1.69 1.50 2hgcA19 LYS 68 HD3 -0.20 0.02 0.01 -0.04 1.68 1.48 2hgcA19 LYS 68 HE2 -0.09 -0.00 -0.00 -0.04 2.99 2.85 2hgcA19 LYS 68 HE3 -0.26 0.08 -0.02 -0.04 2.99 2.75 2hgcA19 GLY 69 H -0.03 0.13 -0.30 -0.55 8.43 7.68 2hgcA19 GLY 69 HA2 0.42 0.05 0.48 -0.51 4.01 4.45 2hgcA19 GLY 69 HA3 0.15 0.13 0.33 -0.51 4.01 4.11 2hgcA19 GLU 70 H 0.01 0.62 -0.06 -0.55 8.60 8.62 2hgcA19 GLU 70 HA -0.08 0.05 0.34 -0.75 4.29 3.84 2hgcA19 GLU 70 HB2 -0.04 0.10 0.03 -0.04 2.09 2.13 2hgcA19 GLU 70 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 2hgcA19 GLU 70 HG2 -0.05 -0.02 -0.08 -0.04 2.34 2.15 2hgcA19 GLU 70 HG3 -0.17 -0.00 0.04 -0.04 2.34 2.17 2hgcA19 ASN 71 H 0.04 0.57 -0.21 -0.55 8.53 8.38 2hgcA19 ASN 71 HA 0.03 0.08 0.57 -0.75 4.76 4.68 2hgcA19 ASN 71 HB2 0.05 0.13 0.12 -0.04 2.88 3.14 2hgcA19 ASN 71 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 2hgcA19 ASN 71 HD21 0.00 -0.01 -0.09 -0.04 7.03 6.89 2hgcA19 ASN 71 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 2hgcA19 TYR 72 H 0.23 0.35 -0.31 -0.55 8.29 8.01 2hgcA19 TYR 72 HA 0.07 0.00 0.38 -0.75 4.56 4.26 2hgcA19 TYR 72 HB2 0.26 0.24 0.19 -0.04 3.06 3.72 2hgcA19 TYR 72 HB3 0.17 0.08 0.07 -0.04 2.98 3.26 2hgcA19 TYR 72 HD2 0.10 0.04 -0.06 -0.04 7.15 7.19 2hgcA19 TYR 72 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.73 2hgcA19 LEU 73 H 0.16 0.37 -0.46 -0.55 8.37 7.89 2hgcA19 LEU 73 HA 0.55 -0.00 0.35 -0.75 4.35 4.50 2hgcA19 LEU 73 HB2 0.02 0.24 0.09 -0.04 1.64 1.95 2hgcA19 LEU 73 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.67 2hgcA19 LEU 73 HG 0.04 0.34 0.06 -0.04 1.64 2.04 2hgcA19 LEU 73 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.51 2hgcA19 LEU 73 HD23 -0.04 -0.04 -0.10 -0.04 0.89 0.66 2hgcA19 LYS 74 H 0.03 0.31 -0.31 -0.55 8.42 7.89 2hgcA19 LYS 74 HA 0.01 0.09 0.41 -0.75 4.32 4.06 2hgcA19 LYS 74 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2hgcA19 LYS 74 HB3 -0.01 0.11 0.15 -0.04 1.79 2.00 2hgcA19 LYS 74 HG2 -0.02 -0.00 -0.15 -0.04 1.46 1.25 2hgcA19 LYS 74 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2hgcA19 LYS 74 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 2hgcA19 LYS 74 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2hgcA19 LYS 74 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2hgcA19 LYS 74 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2hgcA19 GLU 75 H -0.09 0.34 -0.13 -0.55 8.60 8.18 2hgcA19 GLU 75 HA -0.11 0.09 0.41 -0.75 4.29 3.93 2hgcA19 GLU 75 HB2 -0.27 0.02 0.15 -0.04 2.09 1.96 2hgcA19 GLU 75 HB3 -0.18 -0.03 0.02 -0.04 1.99 1.76 2hgcA19 GLU 75 HG2 -0.03 0.11 0.04 -0.04 2.34 2.42 2hgcA19 GLU 75 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 2hgcA19 ASN 76 H -0.44 0.69 -0.06 -0.55 8.53 8.17 2hgcA19 ASN 76 HA -0.35 0.10 0.70 -0.75 4.76 4.46 2hgcA19 ASN 76 HB2 -0.68 0.23 0.12 -0.04 2.88 2.51 2hgcA19 ASN 76 HB3 -0.91 -0.08 0.14 -0.04 2.79 1.90 2hgcA19 ASN 76 HD21 -0.22 -0.06 0.07 -0.04 7.03 6.78 2hgcA19 ASN 76 HD22 -0.09 -0.06 0.04 -0.04 7.74 7.58 2hgcA19 GLY 77 H -0.27 0.20 -0.80 -0.55 8.43 7.01 2hgcA19 GLY 77 HA2 -0.14 0.01 0.51 -0.51 4.01 3.88 2hgcA19 GLY 77 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 2hgcA19 THR 78 H -0.14 0.14 -0.64 -0.55 8.28 7.09 2hgcA19 THR 78 HA -0.02 0.13 0.60 -0.75 4.39 4.34 2hgcA19 THR 78 HB -0.04 0.01 0.07 -0.04 4.32 4.32 2hgcA19 THR 78 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 2hgcA19 TRP 79 H 0.01 0.37 -0.42 -0.55 7.97 7.38 2hgcA19 TRP 79 HA -0.07 -0.02 0.50 -0.75 4.62 4.27 2hgcA19 TRP 79 HB2 -0.21 -0.02 0.18 -0.04 3.23 3.13 2hgcA19 TRP 79 HB3 -0.12 0.08 0.07 -0.04 3.23 3.21 2hgcA19 TRP 79 HD1 -0.03 0.06 0.08 -0.04 7.22 7.29 2hgcA19 TRP 79 HE1 0.02 -0.01 0.00 -0.04 10.20 10.16 2hgcA19 TRP 79 HE3 0.28 0.09 -0.13 -0.04 7.59 7.79 2hgcA19 TRP 79 HZ2 0.04 -0.03 -0.06 -0.04 7.44 7.35 2hgcA19 TRP 79 HZ3 0.11 0.02 -0.04 -0.04 7.13 7.18 2hgcA19 TRP 79 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 2hgcA19 SER 80 H -1.16 -0.01 0.13 -0.55 8.46 6.87 2hgcA19 SER 80 HA -0.72 -0.04 0.34 -0.75 4.49 3.32 2hgcA19 SER 80 HB2 -0.44 -0.08 0.14 -0.04 3.95 3.53 2hgcA19 SER 80 HB3 -1.05 -0.05 -0.07 -0.04 3.93 2.71 2hgcA19 LYS 81 H -0.24 0.10 0.07 -0.55 8.42 7.80 2hgcA19 LYS 81 HA -0.10 -0.00 0.36 -0.75 4.32 3.82 2hgcA19 LYS 81 HB2 -0.08 0.34 0.01 -0.04 1.87 2.11 2hgcA19 LYS 81 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.68 2hgcA19 LYS 81 HG2 -0.07 -0.05 -0.03 -0.04 1.46 1.27 2hgcA19 LYS 81 HG3 -0.11 -0.08 -0.35 -0.04 1.46 0.89 2hgcA19 LYS 81 HD2 -0.03 0.17 -0.10 -0.04 1.69 1.69 2hgcA19 LYS 81 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2hgcA19 LYS 81 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2hgcA19 LYS 81 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2hgcA19 ALA 82 H -0.14 0.42 -1.07 -0.55 8.40 7.07 2hgcA19 ALA 82 HA -0.05 0.12 0.14 -0.75 4.34 3.79 2hgcA19 ALA 82 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38