============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 5 0.900 10.231 4.789 -11.035 -99.200 -91.000 TYR 10 0.840 2.369 -2.099 -7.735 -99.200 -91.000 PHE 15 1.000 -0.360 0.605 -3.294 -99.200 -91.000 HIS 39 0.900 6.848 -1.837 -4.156 -99.200 -91.000 PHE 40 1.000 0.717 2.010 1.491 -99.200 -91.000 HIS 46 0.900 -0.905 7.830 3.604 -99.200 -91.000 TYR 54 0.840 3.204 -3.077 9.919 -99.200 -91.000 TYR 55 0.840 0.168 4.791 14.499 -99.200 -91.000 TRP 74 1.040 -1.775 11.166 1.783 -99.200 -91.000 TRP6 74 1.020 0.181 11.172 0.399 -99.200 -91.000 PHE 83 1.000 -3.625 3.625 -6.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1impA14 MET 1 H 0.00 0.00 0.06 -0.55 8.47 7.98 1impA14 MET 1 HA 0.01 -0.06 0.17 -0.75 4.52 3.88 1impA14 MET 1 HB2 -0.00 -0.02 -0.05 -0.04 2.15 2.03 1impA14 MET 1 HB3 0.00 -0.01 0.02 -0.04 2.03 1.99 1impA14 MET 1 HG2 -0.00 0.01 -0.01 -0.04 2.63 2.59 1impA14 MET 1 HG3 -0.01 -0.03 -0.17 -0.04 2.56 2.31 1impA14 MET 1 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1impA14 GLU 2 H 0.01 0.14 0.03 -0.55 8.60 8.23 1impA14 GLU 2 HA 0.01 0.18 0.95 -0.75 4.29 4.68 1impA14 GLU 2 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1impA14 GLU 2 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 1impA14 GLU 2 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1impA14 GLU 2 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1impA14 LEU 3 H 0.02 0.15 0.02 -0.55 8.37 8.01 1impA14 LEU 3 HA 0.06 0.12 0.63 -0.75 4.35 4.40 1impA14 LEU 3 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1impA14 LEU 3 HB3 0.05 0.07 0.14 -0.04 1.64 1.86 1impA14 LEU 3 HG -0.12 -0.02 -0.07 -0.04 1.64 1.38 1impA14 LEU 3 HD13 -1.02 0.02 -0.03 -0.04 0.93 -0.14 1impA14 LEU 3 HD23 0.16 -0.00 0.02 -0.04 0.89 1.03 1impA14 LYS 4 H 0.23 0.07 0.04 -0.55 8.42 8.22 1impA14 LYS 4 HA 0.01 0.25 0.80 -0.75 4.32 4.63 1impA14 LYS 4 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.86 1impA14 LYS 4 HB3 -0.19 -0.14 0.16 -0.04 1.79 1.58 1impA14 LYS 4 HG2 -0.10 0.15 -0.40 -0.04 1.46 1.07 1impA14 LYS 4 HG3 -0.06 -0.02 -0.12 -0.04 1.46 1.22 1impA14 LYS 4 HD2 -1.93 -0.06 -0.21 -0.04 1.69 -0.56 1impA14 LYS 4 HD3 -0.41 0.03 -0.09 -0.04 1.68 1.17 1impA14 LYS 4 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1impA14 LYS 4 HE3 -0.27 -0.05 -0.11 -0.04 2.99 2.51 1impA14 HIS 5 H 0.08 0.03 0.14 -0.55 8.41 8.11 1impA14 HIS 5 HA 0.05 0.25 0.90 -0.75 4.63 5.07 1impA14 HIS 5 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1impA14 HIS 5 HB3 -0.01 -0.12 0.15 -0.04 3.20 3.18 1impA14 HIS 5 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1impA14 HIS 5 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1impA14 SER 6 H 0.05 -0.01 0.19 -0.55 8.46 8.14 1impA14 SER 6 HA -0.10 0.36 0.75 -0.75 4.49 4.75 1impA14 SER 6 HB2 -0.10 -0.13 0.25 -0.04 3.95 3.93 1impA14 SER 6 HB3 -0.18 0.24 0.14 -0.04 3.93 4.09 1impA14 ILE 7 H -0.15 0.51 0.21 -0.55 8.25 8.28 1impA14 ILE 7 HA 0.00 -0.00 0.41 -0.75 4.18 3.84 1impA14 ILE 7 HB -0.41 0.09 -0.36 -0.04 1.89 1.17 1impA14 ILE 7 HG12 -1.29 0.00 -0.18 -0.04 1.49 -0.02 1impA14 ILE 7 HG13 -0.66 -0.04 0.02 -0.04 1.21 0.49 1impA14 ILE 7 HG23 -0.39 -0.01 -0.44 -0.04 0.93 0.05 1impA14 ILE 7 HD13 -1.33 -0.02 -0.11 -0.04 0.88 -0.63 1impA14 SER 8 H -0.06 -0.03 -0.41 -0.55 8.46 7.41 1impA14 SER 8 HA -0.01 0.40 0.14 -0.75 4.49 4.27 1impA14 SER 8 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.87 1impA14 SER 8 HB3 0.01 -0.10 -0.11 -0.04 3.93 3.69 1impA14 ASP 9 H -0.01 0.26 -0.49 -0.55 8.40 7.60 1impA14 ASP 9 HA -0.05 0.11 0.53 -0.75 4.63 4.47 1impA14 ASP 9 HB2 -0.10 -0.19 0.20 -0.04 2.71 2.57 1impA14 ASP 9 HB3 -0.50 0.03 -0.03 -0.04 2.70 2.16 1impA14 TYR 10 H 0.10 0.17 -0.14 -0.55 8.29 7.87 1impA14 TYR 10 HA 0.14 0.04 0.65 -0.75 4.56 4.63 1impA14 TYR 10 HB2 0.36 0.06 0.13 -0.04 3.06 3.56 1impA14 TYR 10 HB3 0.34 -0.10 -0.11 -0.04 2.98 3.07 1impA14 TYR 10 HD2 0.18 -0.01 -0.11 -0.04 7.15 7.18 1impA14 TYR 10 HE2 0.20 0.03 -0.10 -0.04 6.85 6.94 1impA14 THR 11 H 0.18 0.08 0.20 -0.55 8.28 8.18 1impA14 THR 11 HA 0.17 0.09 0.44 -0.75 4.39 4.33 1impA14 THR 11 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1impA14 THR 11 HG23 0.06 0.08 0.03 -0.04 1.22 1.35 1impA14 GLU 12 H -0.09 0.24 0.08 -0.55 8.60 8.29 1impA14 GLU 12 HA -2.10 0.13 0.42 -0.75 4.29 1.98 1impA14 GLU 12 HB2 -0.18 0.05 0.11 -0.04 2.09 2.04 1impA14 GLU 12 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 1impA14 GLU 12 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 1impA14 GLU 12 HG3 -0.11 -0.15 -0.09 -0.04 2.34 1.95 1impA14 ALA 13 H -0.13 -0.02 -0.44 -0.55 8.40 7.27 1impA14 ALA 13 HA -0.08 0.21 0.69 -0.75 4.34 4.41 1impA14 ALA 13 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1impA14 GLU 14 H 0.01 0.06 0.01 -0.55 8.60 8.13 1impA14 GLU 14 HA 0.05 0.12 0.35 -0.75 4.29 4.05 1impA14 GLU 14 HB2 0.13 -0.19 0.26 -0.04 2.09 2.25 1impA14 GLU 14 HB3 0.37 0.07 0.04 -0.04 1.99 2.43 1impA14 GLU 14 HG2 0.09 0.03 0.09 -0.04 2.34 2.51 1impA14 GLU 14 HG3 0.09 0.04 0.10 -0.04 2.34 2.53 1impA14 PHE 15 H 0.06 0.38 -0.59 -0.55 8.34 7.64 1impA14 PHE 15 HA -0.25 0.06 0.47 -0.75 4.62 4.14 1impA14 PHE 15 HB2 0.10 0.12 -0.05 -0.04 3.15 3.28 1impA14 PHE 15 HB3 -0.42 0.04 -0.02 -0.04 3.06 2.62 1impA14 PHE 15 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1impA14 PHE 15 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 1impA14 PHE 15 HZ -0.78 0.04 0.08 -0.04 7.32 6.62 1impA14 LEU 16 H -0.08 0.22 -0.38 -0.55 8.37 7.60 1impA14 LEU 16 HA -0.07 -0.04 0.32 -0.75 4.35 3.80 1impA14 LEU 16 HB2 -0.08 0.39 0.32 -0.04 1.64 2.23 1impA14 LEU 16 HB3 -0.06 0.04 0.06 -0.04 1.64 1.63 1impA14 LEU 16 HG -0.01 -0.07 0.10 -0.04 1.64 1.61 1impA14 LEU 16 HD13 -0.02 0.03 0.04 -0.04 0.93 0.94 1impA14 LEU 16 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 1impA14 GLN 17 H -0.10 0.33 -0.93 -0.55 8.47 7.22 1impA14 GLN 17 HA -0.07 0.03 0.46 -0.75 4.36 4.03 1impA14 GLN 17 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1impA14 GLN 17 HB3 -0.05 0.03 -0.01 -0.04 2.02 1.95 1impA14 GLN 17 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.32 1impA14 GLN 17 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.28 1impA14 GLN 17 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.86 1impA14 GLN 17 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1impA14 LEU 18 H -0.28 0.38 -0.04 -0.55 8.37 7.89 1impA14 LEU 18 HA -0.18 0.02 0.41 -0.75 4.35 3.85 1impA14 LEU 18 HB2 -0.51 0.01 0.16 -0.04 1.64 1.26 1impA14 LEU 18 HB3 -0.79 0.08 0.23 -0.04 1.64 1.13 1impA14 LEU 18 HG -0.19 -0.05 -0.18 -0.04 1.64 1.18 1impA14 LEU 18 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1impA14 LEU 18 HD23 -0.38 0.01 -0.06 -0.04 0.89 0.42 1impA14 VAL 19 H -0.44 0.47 -0.09 -0.55 8.24 7.63 1impA14 VAL 19 HA -0.22 0.03 0.32 -0.75 4.13 3.50 1impA14 VAL 19 HB -0.17 0.09 0.00 -0.04 2.12 2.00 1impA14 VAL 19 HG13 -0.18 0.04 0.06 -0.04 0.97 0.84 1impA14 VAL 19 HG23 -0.23 0.01 -0.03 -0.04 0.95 0.65 1impA14 THR 20 H -0.14 0.27 -0.92 -0.55 8.28 6.94 1impA14 THR 20 HA -0.08 -0.07 0.54 -0.75 4.39 4.03 1impA14 THR 20 HB -0.07 0.25 0.24 -0.04 4.32 4.70 1impA14 THR 20 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1impA14 THR 21 H -0.09 0.61 0.04 -0.55 8.28 8.29 1impA14 THR 21 HA -0.04 -0.01 0.32 -0.75 4.39 3.91 1impA14 THR 21 HB -0.06 0.11 0.07 -0.04 4.32 4.40 1impA14 THR 21 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 1impA14 ILE 22 H -0.09 0.24 -0.83 -0.55 8.25 7.02 1impA14 ILE 22 HA -0.03 0.04 0.68 -0.75 4.18 4.11 1impA14 ILE 22 HB -0.14 -0.00 0.13 -0.04 1.89 1.84 1impA14 ILE 22 HG12 -0.07 -0.07 -0.20 -0.04 1.49 1.11 1impA14 ILE 22 HG13 -0.14 0.16 -0.09 -0.04 1.21 1.11 1impA14 ILE 22 HG23 -0.07 0.01 0.03 -0.04 0.93 0.86 1impA14 ILE 22 HD13 -0.09 0.01 -0.45 -0.04 0.88 0.31 1impA14 CYS 23 H -0.10 0.52 0.17 -0.55 8.50 8.54 1impA14 CYS 23 HA -0.04 0.06 0.42 -0.75 4.58 4.27 1impA14 CYS 23 HB2 -0.10 0.08 0.25 -0.04 2.97 3.16 1impA14 CYS 23 HB3 -0.05 -0.06 0.07 -0.04 2.97 2.88 1impA14 ASN 24 H -0.05 0.35 0.02 -0.55 8.53 8.31 1impA14 ASN 24 HA -0.02 -0.01 0.33 -0.75 4.76 4.31 1impA14 ASN 24 HB2 -0.03 0.28 0.00 -0.04 2.88 3.09 1impA14 ASN 24 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.67 1impA14 ASN 24 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.92 1impA14 ASN 24 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1impA14 ALA 25 H -0.02 0.19 -1.19 -0.55 8.40 6.83 1impA14 ALA 25 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1impA14 ALA 25 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1impA14 ASP 26 H -0.02 0.39 -0.01 -0.55 8.40 8.21 1impA14 ASP 26 HA -0.01 0.23 0.74 -0.75 4.63 4.84 1impA14 ASP 26 HB2 -0.02 -0.02 -0.07 -0.04 2.71 2.56 1impA14 ASP 26 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.61 1impA14 THR 27 H -0.01 0.05 -0.25 -0.55 8.28 7.52 1impA14 THR 27 HA -0.00 0.17 0.60 -0.75 4.39 4.40 1impA14 THR 27 HB -0.00 -0.18 0.15 -0.04 4.32 4.24 1impA14 THR 27 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1impA14 SER 28 H -0.00 0.09 0.13 -0.55 8.46 8.13 1impA14 SER 28 HA -0.00 0.26 0.67 -0.75 4.49 4.67 1impA14 SER 28 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.97 1impA14 SER 28 HB3 -0.00 0.00 0.19 -0.04 3.93 4.08 1impA14 SER 29 H 0.00 0.12 -0.45 -0.55 8.46 7.59 1impA14 SER 29 HA -0.00 0.17 0.28 -0.75 4.49 4.19 1impA14 SER 29 HB2 0.00 -0.07 -0.41 -0.04 3.95 3.43 1impA14 SER 29 HB3 0.00 -0.23 0.12 -0.04 3.93 3.77 1impA14 GLU 30 H -0.00 0.27 0.14 -0.55 8.60 8.47 1impA14 GLU 30 HA 0.01 0.16 0.48 -0.75 4.29 4.18 1impA14 GLU 30 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 1impA14 GLU 30 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1impA14 GLU 30 HG2 0.02 -0.07 0.16 -0.04 2.34 2.41 1impA14 GLU 30 HG3 -0.01 0.09 0.05 -0.04 2.34 2.44 1impA14 GLU 31 H 0.00 0.05 -0.49 -0.55 8.60 7.62 1impA14 GLU 31 HA 0.01 0.15 0.50 -0.75 4.29 4.20 1impA14 GLU 31 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1impA14 GLU 31 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1impA14 GLU 31 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 1impA14 GLU 31 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.12 1impA14 GLU 32 H 0.01 0.15 -0.09 -0.55 8.60 8.12 1impA14 GLU 32 HA 0.01 0.09 0.37 -0.75 4.29 4.01 1impA14 GLU 32 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 1impA14 GLU 32 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1impA14 GLU 32 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1impA14 GLU 32 HG3 0.00 -0.01 0.01 -0.04 2.34 2.29 1impA14 LEU 33 H 0.02 0.13 -0.67 -0.55 8.37 7.29 1impA14 LEU 33 HA 0.01 0.12 0.48 -0.75 4.35 4.20 1impA14 LEU 33 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 1impA14 LEU 33 HB3 0.05 0.07 0.01 -0.04 1.64 1.74 1impA14 LEU 33 HG 0.01 -0.16 0.22 -0.04 1.64 1.67 1impA14 LEU 33 HD13 -0.01 -0.02 0.19 -0.04 0.93 1.06 1impA14 LEU 33 HD23 0.04 -0.03 0.08 -0.04 0.89 0.93 1impA14 VAL 34 H 0.04 0.33 -0.35 -0.55 8.24 7.71 1impA14 VAL 34 HA 0.11 0.09 0.68 -0.75 4.13 4.26 1impA14 VAL 34 HB 0.04 0.25 0.30 -0.04 2.12 2.67 1impA14 VAL 34 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1impA14 VAL 34 HG23 0.08 -0.00 0.06 -0.04 0.95 1.05 1impA14 LYS 35 H 0.03 0.58 0.10 -0.55 8.42 8.57 1impA14 LYS 35 HA 0.05 0.01 0.34 -0.75 4.32 3.97 1impA14 LYS 35 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1impA14 LYS 35 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1impA14 LYS 35 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1impA14 LYS 35 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1impA14 LYS 35 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1impA14 LYS 35 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1impA14 LYS 35 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1impA14 LYS 35 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1impA14 LEU 36 H 0.03 0.09 -1.19 -0.55 8.37 6.75 1impA14 LEU 36 HA 0.05 0.05 0.46 -0.75 4.35 4.16 1impA14 LEU 36 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 1impA14 LEU 36 HB3 -0.02 -0.03 -0.14 -0.04 1.64 1.41 1impA14 LEU 36 HG -0.02 -0.07 -0.03 -0.04 1.64 1.48 1impA14 LEU 36 HD13 -0.00 -0.09 -0.12 -0.04 0.93 0.69 1impA14 LEU 36 HD23 -0.02 -0.04 -0.19 -0.04 0.89 0.60 1impA14 VAL 37 H 0.04 0.36 -0.14 -0.55 8.24 7.95 1impA14 VAL 37 HA -0.03 0.03 0.51 -0.75 4.13 3.88 1impA14 VAL 37 HB -0.03 0.24 0.26 -0.04 2.12 2.54 1impA14 VAL 37 HG13 0.10 0.02 0.04 -0.04 0.97 1.08 1impA14 VAL 37 HG23 -0.40 -0.02 0.04 -0.04 0.95 0.53 1impA14 THR 38 H 0.08 0.68 0.06 -0.55 8.28 8.56 1impA14 THR 38 HA 0.10 -0.01 0.34 -0.75 4.39 4.06 1impA14 THR 38 HB 0.08 0.09 0.05 -0.04 4.32 4.50 1impA14 THR 38 HG23 0.09 0.00 -0.17 -0.04 1.22 1.11 1impA14 HIS 39 H 0.19 0.27 -0.71 -0.55 8.41 7.62 1impA14 HIS 39 HA 0.08 0.01 0.30 -0.75 4.63 4.27 1impA14 HIS 39 HB2 0.07 0.24 0.12 -0.04 3.26 3.65 1impA14 HIS 39 HB3 0.07 0.12 0.03 -0.04 3.20 3.38 1impA14 HIS 39 HD2 0.09 0.02 -0.03 -0.04 6.97 7.01 1impA14 HIS 39 HE1 0.54 -0.09 -0.08 -0.04 7.75 8.07 1impA14 PHE 40 H 0.23 0.38 -0.31 -0.55 8.34 8.10 1impA14 PHE 40 HA 0.22 -0.07 0.32 -0.75 4.62 4.34 1impA14 PHE 40 HB2 -0.11 -0.03 0.10 -0.04 3.15 3.06 1impA14 PHE 40 HB3 -0.04 0.26 0.17 -0.04 3.06 3.41 1impA14 PHE 40 HD2 -0.09 0.00 -0.30 -0.04 7.28 6.85 1impA14 PHE 40 HE2 0.08 -0.05 -0.06 -0.04 7.38 7.31 1impA14 PHE 40 HZ -0.24 -0.01 0.02 -0.04 7.32 7.04 1impA14 GLU 41 H 0.26 0.48 -0.37 -0.55 8.60 8.42 1impA14 GLU 41 HA 0.12 -0.07 0.34 -0.75 4.29 3.92 1impA14 GLU 41 HB2 0.13 0.13 0.21 -0.04 2.09 2.52 1impA14 GLU 41 HB3 0.05 0.03 0.06 -0.04 1.99 2.10 1impA14 GLU 41 HG2 0.13 -0.10 0.05 -0.04 2.34 2.38 1impA14 GLU 41 HG3 0.09 -0.14 0.04 -0.04 2.34 2.29 1impA14 GLU 42 H 0.03 0.50 0.04 -0.55 8.60 8.63 1impA14 GLU 42 HA -0.04 0.02 0.36 -0.75 4.29 3.88 1impA14 GLU 42 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 1impA14 GLU 42 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1impA14 GLU 42 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.40 1impA14 GLU 42 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1impA14 MET 43 H -0.16 0.31 -1.01 -0.55 8.47 7.06 1impA14 MET 43 HA -0.17 -0.05 0.55 -0.75 4.52 4.10 1impA14 MET 43 HB2 -0.15 0.23 0.11 -0.04 2.15 2.30 1impA14 MET 43 HB3 -0.48 -0.08 0.08 -0.04 2.03 1.51 1impA14 MET 43 HG2 0.14 -0.06 -0.16 -0.04 2.63 2.51 1impA14 MET 43 HG3 -0.05 -0.22 -0.59 -0.04 2.56 1.66 1impA14 MET 43 HE3 0.10 0.03 -0.41 -0.04 2.10 1.78 1impA14 THR 44 H -0.52 0.49 0.20 -0.55 8.28 7.90 1impA14 THR 44 HA -0.21 0.08 0.67 -0.75 4.39 4.17 1impA14 THR 44 HB -0.46 -0.04 0.08 -0.04 4.32 3.86 1impA14 THR 44 HG23 -0.86 0.02 0.11 -0.04 1.22 0.46 1impA14 GLU 45 H -0.17 0.33 -0.48 -0.55 8.60 7.73 1impA14 GLU 45 HA -0.08 0.07 0.25 -0.75 4.29 3.76 1impA14 GLU 45 HB2 0.12 0.01 -0.43 -0.04 2.09 1.76 1impA14 GLU 45 HB3 0.08 -0.04 0.15 -0.04 1.99 2.14 1impA14 GLU 45 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1impA14 GLU 45 HG3 -0.03 0.06 -0.10 -0.04 2.34 2.23 1impA14 HIS 46 H -0.32 -0.11 -0.79 -0.55 8.41 6.65 1impA14 HIS 46 HA -1.80 0.10 0.36 -0.75 4.63 2.54 1impA14 HIS 46 HB2 -0.45 -0.00 0.05 -0.04 3.26 2.81 1impA14 HIS 46 HB3 -0.19 -0.22 -0.07 -0.04 3.20 2.68 1impA14 HIS 46 HD2 -0.89 -0.00 0.06 -0.04 6.97 6.09 1impA14 HIS 46 HE1 -0.15 0.02 0.01 -0.04 7.75 7.59 1impA14 PRO 47 HA -0.13 0.19 0.42 -0.51 4.44 4.40 1impA14 PRO 47 HB2 -0.12 0.03 0.06 -0.04 2.28 2.21 1impA14 PRO 47 HB3 -0.09 0.09 0.11 -0.04 2.02 2.09 1impA14 PRO 47 HG2 -0.34 -0.08 0.16 -0.04 2.03 1.72 1impA14 PRO 47 HG3 -0.15 0.11 0.11 -0.04 2.03 2.07 1impA14 PRO 47 HD2 -2.28 0.01 0.22 -0.04 3.68 1.59 1impA14 PRO 47 HD3 -1.16 0.26 0.23 -0.04 3.65 2.94 1impA14 SER 48 H -0.10 0.15 0.03 -0.55 8.46 7.99 1impA14 SER 48 HA -0.12 0.11 0.30 -0.75 4.49 4.03 1impA14 SER 48 HB2 -0.10 0.11 0.01 -0.04 3.95 3.93 1impA14 SER 48 HB3 0.08 0.02 0.08 -0.04 3.93 4.07 1impA14 GLY 49 H 0.11 -0.01 -0.67 -0.55 8.43 7.31 1impA14 GLY 49 HA2 0.25 0.03 0.15 -0.51 4.01 3.93 1impA14 GLY 49 HA3 0.06 0.16 0.31 -0.51 4.01 4.02 1impA14 SER 50 H 0.01 0.30 0.21 -0.55 8.46 8.43 1impA14 SER 50 HA -0.33 0.06 0.40 -0.75 4.49 3.86 1impA14 SER 50 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 1impA14 SER 50 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.80 1impA14 ASP 51 H -0.09 0.25 -1.29 -0.55 8.40 6.72 1impA14 ASP 51 HA 0.11 0.18 0.31 -0.75 4.63 4.48 1impA14 ASP 51 HB2 -0.13 0.16 0.02 -0.04 2.71 2.72 1impA14 ASP 51 HB3 -0.09 -0.00 -0.20 -0.04 2.70 2.36 1impA14 LEU 52 H -0.17 0.22 -0.32 -0.55 8.37 7.55 1impA14 LEU 52 HA -0.06 0.09 0.22 -0.75 4.35 3.84 1impA14 LEU 52 HB2 -0.44 0.14 0.07 -0.04 1.64 1.37 1impA14 LEU 52 HB3 -0.32 -0.00 -0.01 -0.04 1.64 1.26 1impA14 LEU 52 HG -0.21 0.03 0.08 -0.04 1.64 1.49 1impA14 LEU 52 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1impA14 LEU 52 HD23 -0.45 -0.00 0.00 -0.04 0.89 0.40 1impA14 ILE 53 H -0.34 -0.04 -1.03 -0.55 8.25 6.29 1impA14 ILE 53 HA -0.17 0.24 0.80 -0.75 4.18 4.30 1impA14 ILE 53 HB -0.85 0.05 -0.02 -0.04 1.89 1.03 1impA14 ILE 53 HG12 -0.36 -0.00 -0.05 -0.04 1.49 1.03 1impA14 ILE 53 HG13 -0.46 -0.13 -0.33 -0.04 1.21 0.25 1impA14 ILE 53 HG23 -0.19 0.01 0.00 -0.04 0.93 0.71 1impA14 ILE 53 HD13 -0.64 0.01 -0.03 -0.04 0.88 0.17 1impA14 TYR 54 H -0.26 0.18 -0.10 -0.55 8.29 7.56 1impA14 TYR 54 HA 0.01 0.11 0.69 -0.75 4.56 4.61 1impA14 TYR 54 HB2 0.05 0.05 0.16 -0.04 3.06 3.28 1impA14 TYR 54 HB3 0.05 -0.06 0.21 -0.04 2.98 3.15 1impA14 TYR 54 HD2 -0.01 0.04 -0.12 -0.04 7.15 7.02 1impA14 TYR 54 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.74 1impA14 TYR 55 H 0.11 0.14 -0.93 -0.55 8.29 7.06 1impA14 TYR 55 HA 0.03 0.06 0.44 -0.75 4.56 4.33 1impA14 TYR 55 HB2 0.01 -0.24 -0.29 -0.04 3.06 2.49 1impA14 TYR 55 HB3 -0.00 -0.12 -0.03 -0.04 2.98 2.78 1impA14 TYR 55 HD2 0.03 0.14 0.03 -0.04 7.15 7.32 1impA14 TYR 55 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1impA14 PRO 56 HA 0.00 0.08 0.47 -0.51 4.44 4.49 1impA14 PRO 56 HB2 -0.02 0.03 -0.11 -0.04 2.28 2.13 1impA14 PRO 56 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.95 1impA14 PRO 56 HG2 -0.04 0.00 0.03 -0.04 2.03 1.98 1impA14 PRO 56 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 1impA14 PRO 56 HD2 -0.09 0.09 -0.06 -0.04 3.68 3.58 1impA14 PRO 56 HD3 0.04 0.13 -0.14 -0.04 3.65 3.64 1impA14 LYS 57 H 0.01 0.11 0.12 -0.55 8.42 8.11 1impA14 LYS 57 HA -0.02 0.08 0.25 -0.75 4.32 3.87 1impA14 LYS 57 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 1impA14 LYS 57 HB3 0.00 -0.10 -0.14 -0.04 1.79 1.51 1impA14 LYS 57 HG2 0.01 -0.07 0.08 -0.04 1.46 1.43 1impA14 LYS 57 HG3 0.03 0.04 0.02 -0.04 1.46 1.52 1impA14 LYS 57 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1impA14 LYS 57 HD3 0.01 -0.03 -0.14 -0.04 1.68 1.48 1impA14 LYS 57 HE2 0.01 0.07 -0.06 -0.04 2.99 2.97 1impA14 LYS 57 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1impA14 GLU 58 H -0.02 0.13 0.07 -0.55 8.60 8.24 1impA14 GLU 58 HA -0.03 0.17 0.63 -0.75 4.29 4.30 1impA14 GLU 58 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.16 1impA14 GLU 58 HB3 -0.02 -0.00 0.24 -0.04 1.99 2.17 1impA14 GLU 58 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.27 1impA14 GLU 58 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 1impA14 GLY 59 H -0.01 0.37 0.05 -0.55 8.43 8.29 1impA14 GLY 59 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1impA14 GLY 59 HA3 -0.00 0.16 0.75 -0.51 4.01 4.41 1impA14 ASP 60 H -0.01 0.11 -0.29 -0.55 8.40 7.67 1impA14 ASP 60 HA 0.00 0.18 0.64 -0.75 4.63 4.70 1impA14 ASP 60 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 1impA14 ASP 60 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 1impA14 ASP 61 H -0.00 0.19 0.17 -0.55 8.40 8.22 1impA14 ASP 61 HA -0.01 0.22 0.86 -0.75 4.63 4.95 1impA14 ASP 61 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 1impA14 ASP 61 HB3 -0.00 0.12 -0.11 -0.04 2.70 2.66 1impA14 ASP 62 H -0.01 0.19 0.14 -0.55 8.40 8.16 1impA14 ASP 62 HA -0.03 0.26 0.80 -0.75 4.63 4.91 1impA14 ASP 62 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 1impA14 ASP 62 HB3 -0.01 0.10 0.14 -0.04 2.70 2.89 1impA14 SER 63 H -0.02 -0.07 -0.29 -0.55 8.46 7.54 1impA14 SER 63 HA -0.03 0.12 0.34 -0.75 4.49 4.16 1impA14 SER 63 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 1impA14 SER 63 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 1impA14 PRO 64 HA -0.11 0.21 0.50 -0.51 4.44 4.53 1impA14 PRO 64 HB2 -0.08 0.03 -0.32 -0.04 2.28 1.87 1impA14 PRO 64 HB3 -0.10 0.29 -0.01 -0.04 2.02 2.16 1impA14 PRO 64 HG2 -0.05 0.02 0.12 -0.04 2.03 2.08 1impA14 PRO 64 HG3 -0.05 0.09 0.16 -0.04 2.03 2.18 1impA14 PRO 64 HD2 -0.03 0.04 0.24 -0.04 3.68 3.89 1impA14 PRO 64 HD3 -0.04 0.23 0.22 -0.04 3.65 4.01 1impA14 SER 65 H -0.03 0.21 0.01 -0.55 8.46 8.09 1impA14 SER 65 HA -0.01 0.10 0.42 -0.75 4.49 4.24 1impA14 SER 65 HB2 -0.02 0.07 0.09 -0.04 3.95 4.06 1impA14 SER 65 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1impA14 GLY 66 H -0.01 0.12 -0.41 -0.55 8.43 7.58 1impA14 GLY 66 HA2 0.02 0.08 0.43 -0.51 4.01 4.03 1impA14 GLY 66 HA3 0.00 0.12 0.21 -0.51 4.01 3.83 1impA14 ILE 67 H -0.03 0.22 -0.73 -0.55 8.25 7.16 1impA14 ILE 67 HA -0.05 0.14 0.65 -0.75 4.18 4.16 1impA14 ILE 67 HB -0.12 0.09 0.17 -0.04 1.89 1.98 1impA14 ILE 67 HG12 -0.17 -0.04 -0.19 -0.04 1.49 1.05 1impA14 ILE 67 HG13 -0.08 -0.06 -0.12 -0.04 1.21 0.91 1impA14 ILE 67 HG23 -0.35 -0.06 -0.11 -0.04 0.93 0.38 1impA14 ILE 67 HD13 -0.15 -0.06 -0.10 -0.04 0.88 0.52 1impA14 VAL 68 H 0.04 0.44 -0.06 -0.55 8.24 8.10 1impA14 VAL 68 HA 0.39 0.06 0.61 -0.75 4.13 4.43 1impA14 VAL 68 HB 0.07 0.09 0.09 -0.04 2.12 2.33 1impA14 VAL 68 HG13 0.25 -0.00 -0.03 -0.04 0.97 1.15 1impA14 VAL 68 HG23 -0.01 -0.04 0.00 -0.04 0.95 0.85 1impA14 ASN 69 H 0.08 0.33 -0.23 -0.55 8.53 8.16 1impA14 ASN 69 HA 0.12 0.07 0.53 -0.75 4.76 4.72 1impA14 ASN 69 HB2 0.05 0.16 0.12 -0.04 2.88 3.17 1impA14 ASN 69 HB3 0.06 0.06 0.02 -0.04 2.79 2.90 1impA14 ASN 69 HD21 0.04 0.00 -0.04 -0.04 7.03 7.00 1impA14 ASN 69 HD22 0.04 0.00 -0.02 -0.04 7.74 7.73 1impA14 THR 70 H 0.09 0.16 -0.55 -0.55 8.28 7.44 1impA14 THR 70 HA 0.13 0.10 0.45 -0.75 4.39 4.32 1impA14 THR 70 HB 0.03 0.13 0.24 -0.04 4.32 4.68 1impA14 THR 70 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1impA14 VAL 71 H 0.17 0.32 -0.27 -0.55 8.24 7.90 1impA14 VAL 71 HA 0.27 0.06 0.57 -0.75 4.13 4.27 1impA14 VAL 71 HB 0.23 0.13 0.17 -0.04 2.12 2.61 1impA14 VAL 71 HG13 0.41 0.05 0.04 -0.04 0.97 1.42 1impA14 VAL 71 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.82 1impA14 LYS 72 H 0.32 0.55 -0.10 -0.55 8.42 8.64 1impA14 LYS 72 HA 0.31 -0.05 0.36 -0.75 4.32 4.18 1impA14 LYS 72 HB2 0.38 -0.08 0.12 -0.04 1.87 2.25 1impA14 LYS 72 HB3 0.39 0.20 0.23 -0.04 1.79 2.57 1impA14 LYS 72 HG2 0.15 -0.07 0.11 -0.04 1.46 1.60 1impA14 LYS 72 HG3 0.17 0.12 -0.01 -0.04 1.46 1.70 1impA14 LYS 72 HD2 0.11 0.03 -0.25 -0.04 1.69 1.53 1impA14 LYS 72 HD3 0.15 -0.06 -0.22 -0.04 1.68 1.50 1impA14 LYS 72 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.01 1impA14 LYS 72 HE3 0.07 0.01 -0.04 -0.04 2.99 3.00 1impA14 GLN 73 H 0.19 0.22 -0.84 -0.55 8.47 7.50 1impA14 GLN 73 HA 0.08 0.08 0.65 -0.75 4.36 4.42 1impA14 GLN 73 HB2 0.14 0.14 0.11 -0.04 2.15 2.50 1impA14 GLN 73 HB3 0.10 -0.03 0.02 -0.04 2.02 2.07 1impA14 GLN 73 HG2 0.08 -0.03 -0.05 -0.04 2.40 2.36 1impA14 GLN 73 HG3 0.10 0.11 0.01 -0.04 2.39 2.57 1impA14 GLN 73 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.94 1impA14 GLN 73 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.66 1impA14 TRP 74 H 0.34 0.25 -0.08 -0.55 7.97 7.93 1impA14 TRP 74 HA 0.07 0.05 0.50 -0.75 4.62 4.48 1impA14 TRP 74 HB2 0.40 0.11 0.20 -0.04 3.23 3.89 1impA14 TRP 74 HB3 0.20 -0.07 0.33 -0.04 3.23 3.64 1impA14 TRP 74 HD1 0.00 0.01 0.07 -0.04 7.22 7.26 1impA14 TRP 74 HE1 -0.24 0.00 0.04 -0.04 10.20 9.97 1impA14 TRP 74 HE3 0.01 -0.11 -0.02 -0.04 7.59 7.43 1impA14 TRP 74 HZ2 -0.15 0.00 0.01 -0.04 7.44 7.26 1impA14 TRP 74 HZ3 -0.10 0.07 0.03 -0.04 7.13 7.08 1impA14 TRP 74 HH2 -0.09 0.05 -0.07 -0.04 7.19 7.03 1impA14 ARG 75 H 0.31 0.57 0.06 -0.55 8.46 8.84 1impA14 ARG 75 HA -0.42 0.06 0.39 -0.75 4.34 3.62 1impA14 ARG 75 HB2 -0.12 0.07 0.06 -0.04 1.90 1.87 1impA14 ARG 75 HB3 -0.14 -0.17 0.02 -0.04 1.80 1.47 1impA14 ARG 75 HG2 0.46 0.02 0.14 -0.04 1.67 2.24 1impA14 ARG 75 HG3 -0.24 -0.02 -0.05 -0.04 1.67 1.32 1impA14 ARG 75 HD2 0.43 0.10 0.08 -0.04 3.22 3.78 1impA14 ARG 75 HD3 0.07 -0.04 0.13 -0.04 3.22 3.34 1impA14 ALA 76 H -0.05 0.31 -0.29 -0.55 8.40 7.83 1impA14 ALA 76 HA -0.09 0.02 0.32 -0.75 4.34 3.84 1impA14 ALA 76 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1impA14 ALA 77 H -0.20 0.19 -1.01 -0.55 8.40 6.83 1impA14 ALA 77 HA -0.14 0.06 0.62 -0.75 4.34 4.13 1impA14 ALA 77 HB3 -0.22 0.03 0.18 -0.04 1.41 1.35 1impA14 ASN 78 H -0.67 0.54 0.21 -0.55 8.53 8.07 1impA14 ASN 78 HA -0.35 0.07 0.51 -0.75 4.76 4.23 1impA14 ASN 78 HB2 -1.35 -0.04 0.10 -0.04 2.88 1.54 1impA14 ASN 78 HB3 -0.62 -0.01 0.10 -0.04 2.79 2.22 1impA14 ASN 78 HD21 -1.59 0.26 0.12 -0.04 7.03 5.78 1impA14 ASN 78 HD22 -0.73 -0.06 0.02 -0.04 7.74 6.93 1impA14 GLY 79 H -0.26 0.11 -1.04 -0.55 8.43 6.71 1impA14 GLY 79 HA2 -0.14 -0.04 0.23 -0.51 4.01 3.56 1impA14 GLY 79 HA3 -0.13 -0.03 0.31 -0.51 4.01 3.65 1impA14 LYS 80 H -0.24 0.23 -0.21 -0.55 8.42 7.65 1impA14 LYS 80 HA -0.12 0.21 0.47 -0.75 4.32 4.13 1impA14 LYS 80 HB2 -0.12 -0.18 0.12 -0.04 1.87 1.65 1impA14 LYS 80 HB3 -0.04 -0.09 0.19 -0.04 1.79 1.81 1impA14 LYS 80 HG2 -0.63 -0.06 -0.02 -0.04 1.46 0.71 1impA14 LYS 80 HG3 0.06 0.08 -0.01 -0.04 1.46 1.55 1impA14 LYS 80 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 1impA14 LYS 80 HD3 -0.28 0.38 -0.38 -0.04 1.68 1.35 1impA14 LYS 80 HE2 -0.19 0.04 -0.00 -0.04 2.99 2.79 1impA14 LYS 80 HE3 -0.55 -0.05 -0.03 -0.04 2.99 2.32 1impA14 SER 81 H -0.09 0.10 0.12 -0.55 8.46 8.05 1impA14 SER 81 HA -0.07 0.19 0.60 -0.75 4.49 4.46 1impA14 SER 81 HB2 -0.07 -0.03 0.12 -0.04 3.95 3.94 1impA14 SER 81 HB3 -0.10 -0.00 0.02 -0.04 3.93 3.81 1impA14 GLY 82 H -0.17 -0.14 -0.29 -0.55 8.43 7.28 1impA14 GLY 82 HA2 -0.36 -0.11 0.22 -0.51 4.01 3.26 1impA14 GLY 82 HA3 -0.13 0.12 0.22 -0.51 4.01 3.71 1impA14 PHE 83 H -0.11 -0.05 0.07 -0.55 8.34 7.70 1impA14 PHE 83 HA -0.05 0.44 0.37 -0.75 4.62 4.63 1impA14 PHE 83 HB2 0.01 -0.09 0.01 -0.04 3.15 3.04 1impA14 PHE 83 HB3 0.04 -0.17 0.23 -0.04 3.06 3.12 1impA14 PHE 83 HD2 -0.04 0.22 0.00 -0.04 7.28 7.43 1impA14 PHE 83 HE2 -0.62 -0.05 0.01 -0.04 7.38 6.69 1impA14 PHE 83 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.24 1impA14 LYS 84 H 0.23 0.17 -0.32 -0.55 8.42 7.95 1impA14 LYS 84 HA 0.06 0.20 0.40 -0.75 4.32 4.23 1impA14 LYS 84 HB2 0.08 0.07 -0.26 -0.04 1.87 1.72 1impA14 LYS 84 HB3 0.07 -0.12 0.12 -0.04 1.79 1.82 1impA14 LYS 84 HG2 0.03 -0.12 0.16 -0.04 1.46 1.49 1impA14 LYS 84 HG3 0.02 0.22 0.15 -0.04 1.46 1.82 1impA14 LYS 84 HD2 0.01 -0.03 0.09 -0.04 1.69 1.72 1impA14 LYS 84 HD3 0.02 0.13 0.12 -0.04 1.68 1.92 1impA14 LYS 84 HE2 0.03 -0.00 0.13 -0.04 2.99 3.10 1impA14 LYS 84 HE3 0.02 -0.02 0.10 -0.04 2.99 3.05 1impA14 GLN 85 H 0.05 0.13 0.14 -0.55 8.47 8.24 1impA14 GLN 85 HA 0.04 0.21 0.83 -0.75 4.36 4.69 1impA14 GLN 85 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 1impA14 GLN 85 HB3 0.02 -0.00 -0.03 -0.04 2.02 1.97 1impA14 GLN 85 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1impA14 GLN 85 HG3 0.02 0.07 -0.00 -0.04 2.39 2.44 1impA14 GLN 85 HE21 0.01 -0.00 0.00 -0.04 6.97 6.95 1impA14 GLN 85 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1impA14 GLY 86 H 0.04 0.22 0.06 -0.55 8.43 8.20 1impA14 GLY 86 HA2 0.03 0.09 0.19 -0.51 4.01 3.80 1impA14 GLY 86 HA3 0.03 0.18 0.57 -0.51 4.01 4.28