============================================================================= 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 9.065 5.303 -11.585 -99.200 -91.000 TYR 10 0.840 2.377 -2.337 -8.107 -99.200 -91.000 PHE 15 1.000 -0.245 0.601 -3.456 -99.200 -91.000 HIS 39 0.900 7.005 -2.098 -4.017 -99.200 -91.000 PHE 40 1.000 0.756 2.068 1.231 -99.200 -91.000 HIS 46 0.900 -0.422 7.479 3.962 -99.200 -91.000 TYR 54 0.840 2.798 -3.852 10.970 -99.200 -91.000 TYR 55 0.840 -0.881 4.520 15.419 -99.200 -91.000 TRP 74 1.040 -1.307 10.787 1.688 -99.200 -91.000 TRP6 74 1.020 0.528 11.331 0.246 -99.200 -91.000 PHE 83 1.000 -4.361 4.230 -6.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1impA13 MET 1 H 0.01 0.00 0.06 -0.55 8.47 7.99 1impA13 MET 1 HA 0.01 -0.08 0.21 -0.75 4.52 3.91 1impA13 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1impA13 MET 1 HB3 0.02 -0.03 -0.09 -0.04 2.03 1.89 1impA13 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 1impA13 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.57 1impA13 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 1impA13 GLU 2 H 0.02 0.15 0.07 -0.55 8.60 8.30 1impA13 GLU 2 HA 0.04 -0.04 0.43 -0.75 4.29 3.98 1impA13 GLU 2 HB2 0.05 -0.00 0.09 -0.04 2.09 2.19 1impA13 GLU 2 HB3 0.03 0.24 -0.12 -0.04 1.99 2.09 1impA13 GLU 2 HG2 0.03 -0.15 -0.05 -0.04 2.34 2.13 1impA13 GLU 2 HG3 0.04 0.28 -0.12 -0.04 2.34 2.50 1impA13 LEU 3 H 0.08 0.08 0.09 -0.55 8.37 8.08 1impA13 LEU 3 HA 0.07 0.03 0.40 -0.75 4.35 4.09 1impA13 LEU 3 HB2 0.13 0.01 0.14 -0.04 1.64 1.88 1impA13 LEU 3 HB3 0.33 -0.02 0.12 -0.04 1.64 2.03 1impA13 LEU 3 HG -0.02 0.01 0.03 -0.04 1.64 1.62 1impA13 LEU 3 HD13 -0.39 0.01 -0.00 -0.04 0.93 0.51 1impA13 LEU 3 HD23 0.06 0.00 0.02 -0.04 0.89 0.92 1impA13 LYS 4 H 0.28 0.01 0.05 -0.55 8.42 8.21 1impA13 LYS 4 HA 0.05 0.18 0.48 -0.75 4.32 4.28 1impA13 LYS 4 HB2 0.25 0.03 0.04 -0.04 1.87 2.16 1impA13 LYS 4 HB3 -0.06 -0.15 0.20 -0.04 1.79 1.73 1impA13 LYS 4 HG2 -0.06 0.08 -0.07 -0.04 1.46 1.37 1impA13 LYS 4 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 1impA13 LYS 4 HD2 -1.46 -0.04 -0.18 -0.04 1.69 -0.03 1impA13 LYS 4 HD3 -0.33 0.01 0.00 -0.04 1.68 1.32 1impA13 LYS 4 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.72 1impA13 LYS 4 HE3 -0.46 -0.02 -0.04 -0.04 2.99 2.43 1impA13 HIS 5 H 0.12 -0.01 0.15 -0.55 8.41 8.13 1impA13 HIS 5 HA 0.03 0.27 0.86 -0.75 4.63 5.05 1impA13 HIS 5 HB2 0.00 0.05 0.02 -0.04 3.26 3.30 1impA13 HIS 5 HB3 -0.00 -0.15 0.16 -0.04 3.20 3.17 1impA13 HIS 5 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.82 1impA13 HIS 5 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1impA13 SER 6 H 0.05 -0.04 0.22 -0.55 8.46 8.15 1impA13 SER 6 HA -0.18 0.32 0.59 -0.75 4.49 4.46 1impA13 SER 6 HB2 -0.30 -0.06 -0.09 -0.04 3.95 3.46 1impA13 SER 6 HB3 -0.18 -0.15 0.27 -0.04 3.93 3.82 1impA13 ILE 7 H -0.22 0.45 0.19 -0.55 8.25 8.12 1impA13 ILE 7 HA -0.18 0.01 0.42 -0.75 4.18 3.67 1impA13 ILE 7 HB -0.41 0.09 -0.10 -0.04 1.89 1.44 1impA13 ILE 7 HG12 -0.20 0.02 -0.08 -0.04 1.49 1.19 1impA13 ILE 7 HG13 -1.04 -0.05 0.04 -0.04 1.21 0.12 1impA13 ILE 7 HG23 -0.35 0.01 -0.38 -0.04 0.93 0.17 1impA13 ILE 7 HD13 -0.85 -0.00 -0.10 -0.04 0.88 -0.12 1impA13 SER 8 H -0.06 -0.04 -0.53 -0.55 8.46 7.28 1impA13 SER 8 HA 0.00 0.33 0.20 -0.75 4.49 4.27 1impA13 SER 8 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1impA13 SER 8 HB3 0.04 -0.13 0.01 -0.04 3.93 3.80 1impA13 ASP 9 H 0.04 0.26 -0.21 -0.55 8.40 7.94 1impA13 ASP 9 HA -0.04 0.12 0.54 -0.75 4.63 4.50 1impA13 ASP 9 HB2 -0.01 -0.25 0.24 -0.04 2.71 2.65 1impA13 ASP 9 HB3 -0.36 0.04 -0.00 -0.04 2.70 2.33 1impA13 TYR 10 H 0.16 0.20 -0.32 -0.55 8.29 7.78 1impA13 TYR 10 HA 0.11 0.07 0.79 -0.75 4.56 4.77 1impA13 TYR 10 HB2 0.07 0.04 0.15 -0.04 3.06 3.28 1impA13 TYR 10 HB3 0.29 -0.08 -0.08 -0.04 2.98 3.07 1impA13 TYR 10 HD2 0.12 0.03 -0.15 -0.04 7.15 7.11 1impA13 TYR 10 HE2 0.20 -0.00 -0.07 -0.04 6.85 6.94 1impA13 THR 11 H 0.16 0.10 0.20 -0.55 8.28 8.19 1impA13 THR 11 HA 0.20 0.12 0.50 -0.75 4.39 4.46 1impA13 THR 11 HB 0.03 -0.05 0.19 -0.04 4.32 4.45 1impA13 THR 11 HG23 0.06 0.08 0.06 -0.04 1.22 1.38 1impA13 GLU 12 H -0.09 0.28 0.13 -0.55 8.60 8.38 1impA13 GLU 12 HA -1.68 0.14 0.46 -0.75 4.29 2.45 1impA13 GLU 12 HB2 -0.36 0.05 0.08 -0.04 2.09 1.82 1impA13 GLU 12 HB3 -0.53 0.08 0.13 -0.04 1.99 1.62 1impA13 GLU 12 HG2 -0.02 0.10 0.05 -0.04 2.34 2.43 1impA13 GLU 12 HG3 -0.11 -0.27 0.13 -0.04 2.34 2.05 1impA13 ALA 13 H -0.08 -0.00 -0.33 -0.55 8.40 7.45 1impA13 ALA 13 HA -0.06 0.22 0.73 -0.75 4.34 4.48 1impA13 ALA 13 HB3 -0.01 0.05 0.01 -0.04 1.41 1.41 1impA13 GLU 14 H 0.06 0.01 -0.04 -0.55 8.60 8.09 1impA13 GLU 14 HA 0.11 0.14 0.39 -0.75 4.29 4.17 1impA13 GLU 14 HB2 0.15 -0.23 0.27 -0.04 2.09 2.24 1impA13 GLU 14 HB3 0.38 0.08 0.06 -0.04 1.99 2.47 1impA13 GLU 14 HG2 0.10 0.03 0.08 -0.04 2.34 2.52 1impA13 GLU 14 HG3 0.07 0.04 0.10 -0.04 2.34 2.51 1impA13 PHE 15 H 0.20 0.39 -0.46 -0.55 8.34 7.91 1impA13 PHE 15 HA -0.10 0.08 0.50 -0.75 4.62 4.35 1impA13 PHE 15 HB2 0.16 0.14 -0.01 -0.04 3.15 3.41 1impA13 PHE 15 HB3 -0.10 0.04 0.01 -0.04 3.06 2.97 1impA13 PHE 15 HD2 -0.12 0.02 -0.02 -0.04 7.28 7.12 1impA13 PHE 15 HE2 -0.19 0.03 -0.02 -0.04 7.38 7.15 1impA13 PHE 15 HZ -0.91 0.04 0.09 -0.04 7.32 6.50 1impA13 LEU 16 H -0.00 0.22 -0.42 -0.55 8.37 7.62 1impA13 LEU 16 HA -0.14 -0.04 0.32 -0.75 4.35 3.74 1impA13 LEU 16 HB2 -0.08 0.43 0.30 -0.04 1.64 2.25 1impA13 LEU 16 HB3 -0.05 0.06 0.05 -0.04 1.64 1.66 1impA13 LEU 16 HG -0.06 -0.09 0.08 -0.04 1.64 1.53 1impA13 LEU 16 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 1impA13 LEU 16 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.70 1impA13 GLN 17 H -0.03 0.29 -0.88 -0.55 8.47 7.30 1impA13 GLN 17 HA -0.05 0.03 0.45 -0.75 4.36 4.03 1impA13 GLN 17 HB2 0.00 0.00 0.05 -0.04 2.15 2.16 1impA13 GLN 17 HB3 0.03 0.24 0.13 -0.04 2.02 2.38 1impA13 GLN 17 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.31 1impA13 GLN 17 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 1impA13 GLN 17 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1impA13 GLN 17 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 1impA13 LEU 18 H -0.14 0.35 -0.15 -0.55 8.37 7.88 1impA13 LEU 18 HA -0.10 0.03 0.41 -0.75 4.35 3.94 1impA13 LEU 18 HB2 -0.22 0.01 0.16 -0.04 1.64 1.54 1impA13 LEU 18 HB3 -0.53 0.10 0.25 -0.04 1.64 1.42 1impA13 LEU 18 HG -0.11 -0.04 -0.19 -0.04 1.64 1.26 1impA13 LEU 18 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1impA13 LEU 18 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.69 1impA13 VAL 19 H -0.40 0.46 -0.06 -0.55 8.24 7.69 1impA13 VAL 19 HA -0.22 0.03 0.32 -0.75 4.13 3.51 1impA13 VAL 19 HB -0.24 0.07 0.02 -0.04 2.12 1.93 1impA13 VAL 19 HG13 -0.22 -0.04 0.01 -0.04 0.97 0.68 1impA13 VAL 19 HG23 -0.32 -0.01 -0.03 -0.04 0.95 0.55 1impA13 THR 20 H -0.14 0.26 -0.97 -0.55 8.28 6.88 1impA13 THR 20 HA -0.10 -0.07 0.56 -0.75 4.39 4.04 1impA13 THR 20 HB -0.07 0.24 0.24 -0.04 4.32 4.69 1impA13 THR 20 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1impA13 THR 21 H -0.08 0.62 0.06 -0.55 8.28 8.33 1impA13 THR 21 HA -0.05 -0.01 0.31 -0.75 4.39 3.89 1impA13 THR 21 HB -0.05 0.13 0.09 -0.04 4.32 4.44 1impA13 THR 21 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.06 1impA13 ILE 22 H -0.10 0.20 -1.00 -0.55 8.25 6.80 1impA13 ILE 22 HA -0.07 0.04 0.70 -0.75 4.18 4.10 1impA13 ILE 22 HB -0.16 0.01 0.15 -0.04 1.89 1.84 1impA13 ILE 22 HG12 -0.07 -0.07 -0.22 -0.04 1.49 1.09 1impA13 ILE 22 HG13 -0.12 0.16 -0.07 -0.04 1.21 1.14 1impA13 ILE 22 HG23 -0.10 0.02 0.02 -0.04 0.93 0.82 1impA13 ILE 22 HD13 -0.06 0.03 -0.44 -0.04 0.88 0.37 1impA13 CYS 23 H -0.15 0.52 0.19 -0.55 8.50 8.51 1impA13 CYS 23 HA -0.17 0.06 0.41 -0.75 4.58 4.13 1impA13 CYS 23 HB2 -0.15 0.05 0.25 -0.04 2.97 3.08 1impA13 CYS 23 HB3 -0.11 -0.06 0.05 -0.04 2.97 2.81 1impA13 ASN 24 H -0.08 0.35 -0.01 -0.55 8.53 8.24 1impA13 ASN 24 HA -0.05 0.00 0.34 -0.75 4.76 4.30 1impA13 ASN 24 HB2 -0.05 0.30 0.00 -0.04 2.88 3.09 1impA13 ASN 24 HB3 -0.04 -0.02 -0.08 -0.04 2.79 2.62 1impA13 ASN 24 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.91 1impA13 ASN 24 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1impA13 ALA 25 H -0.06 0.22 -1.07 -0.55 8.40 6.94 1impA13 ALA 25 HA -0.03 -0.04 0.33 -0.75 4.34 3.85 1impA13 ALA 25 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1impA13 ASP 26 H -0.03 0.41 0.03 -0.55 8.40 8.26 1impA13 ASP 26 HA -0.02 0.24 0.74 -0.75 4.63 4.84 1impA13 ASP 26 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.56 1impA13 ASP 26 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1impA13 THR 27 H -0.02 0.03 -0.24 -0.55 8.28 7.51 1impA13 THR 27 HA -0.01 0.17 0.58 -0.75 4.39 4.38 1impA13 THR 27 HB -0.01 -0.14 0.14 -0.04 4.32 4.28 1impA13 THR 27 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.05 1impA13 SER 28 H -0.00 0.10 0.13 -0.55 8.46 8.14 1impA13 SER 28 HA -0.00 0.25 0.64 -0.75 4.49 4.62 1impA13 SER 28 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 1impA13 SER 28 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 1impA13 SER 29 H -0.00 0.08 -0.49 -0.55 8.46 7.50 1impA13 SER 29 HA 0.00 0.16 0.28 -0.75 4.49 4.18 1impA13 SER 29 HB2 0.00 -0.06 -0.42 -0.04 3.95 3.43 1impA13 SER 29 HB3 0.00 -0.23 0.09 -0.04 3.93 3.74 1impA13 GLU 30 H 0.01 0.27 0.14 -0.55 8.60 8.47 1impA13 GLU 30 HA 0.03 0.13 0.42 -0.75 4.29 4.11 1impA13 GLU 30 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 1impA13 GLU 30 HB3 0.04 0.04 0.01 -0.04 1.99 2.03 1impA13 GLU 30 HG2 0.05 0.06 0.04 -0.04 2.34 2.45 1impA13 GLU 30 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 1impA13 GLU 31 H 0.01 0.07 -0.41 -0.55 8.60 7.72 1impA13 GLU 31 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1impA13 GLU 31 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1impA13 GLU 31 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 1impA13 GLU 31 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1impA13 GLU 31 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.17 1impA13 GLU 32 H 0.01 0.16 -0.14 -0.55 8.60 8.08 1impA13 GLU 32 HA 0.01 0.07 0.36 -0.75 4.29 3.98 1impA13 GLU 32 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1impA13 GLU 32 HB3 -0.00 0.07 -0.02 -0.04 1.99 1.99 1impA13 GLU 32 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 1impA13 GLU 32 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 1impA13 LEU 33 H 0.01 0.24 -0.50 -0.55 8.37 7.57 1impA13 LEU 33 HA -0.01 0.06 0.39 -0.75 4.35 4.04 1impA13 LEU 33 HB2 0.01 -0.02 0.16 -0.04 1.64 1.74 1impA13 LEU 33 HB3 0.04 0.09 0.06 -0.04 1.64 1.80 1impA13 LEU 33 HG -0.04 -0.17 0.20 -0.04 1.64 1.59 1impA13 LEU 33 HD13 -0.03 -0.01 0.22 -0.04 0.93 1.07 1impA13 LEU 33 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 1impA13 VAL 34 H 0.04 0.48 -0.31 -0.55 8.24 7.90 1impA13 VAL 34 HA 0.09 0.04 0.60 -0.75 4.13 4.11 1impA13 VAL 34 HB 0.04 0.17 0.26 -0.04 2.12 2.55 1impA13 VAL 34 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.93 1impA13 VAL 34 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 1impA13 LYS 35 H 0.03 0.55 0.07 -0.55 8.42 8.51 1impA13 LYS 35 HA 0.05 -0.01 0.34 -0.75 4.32 3.96 1impA13 LYS 35 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 1impA13 LYS 35 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1impA13 LYS 35 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1impA13 LYS 35 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1impA13 LYS 35 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1impA13 LYS 35 HD3 0.05 -0.03 0.09 -0.04 1.68 1.74 1impA13 LYS 35 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1impA13 LYS 35 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1impA13 LEU 36 H 0.03 0.20 -1.11 -0.55 8.37 6.94 1impA13 LEU 36 HA 0.03 0.03 0.47 -0.75 4.35 4.12 1impA13 LEU 36 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 1impA13 LEU 36 HB3 -0.02 -0.03 -0.12 -0.04 1.64 1.43 1impA13 LEU 36 HG -0.03 -0.02 -0.16 -0.04 1.64 1.40 1impA13 LEU 36 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1impA13 LEU 36 HD23 -0.02 -0.06 -0.15 -0.04 0.89 0.62 1impA13 VAL 37 H 0.05 0.45 -0.01 -0.55 8.24 8.17 1impA13 VAL 37 HA 0.03 0.02 0.49 -0.75 4.13 3.92 1impA13 VAL 37 HB 0.02 0.19 0.23 -0.04 2.12 2.52 1impA13 VAL 37 HG13 0.11 0.05 0.07 -0.04 0.97 1.16 1impA13 VAL 37 HG23 -0.09 -0.03 -0.00 -0.04 0.95 0.79 1impA13 THR 38 H 0.09 0.69 0.07 -0.55 8.28 8.58 1impA13 THR 38 HA 0.09 -0.01 0.33 -0.75 4.39 4.05 1impA13 THR 38 HB 0.08 0.09 0.06 -0.04 4.32 4.50 1impA13 THR 38 HG23 0.08 0.01 -0.18 -0.04 1.22 1.10 1impA13 HIS 39 H 0.19 0.30 -0.66 -0.55 8.41 7.69 1impA13 HIS 39 HA 0.05 0.01 0.31 -0.75 4.63 4.24 1impA13 HIS 39 HB2 0.05 0.21 0.14 -0.04 3.26 3.62 1impA13 HIS 39 HB3 0.05 0.16 0.05 -0.04 3.20 3.42 1impA13 HIS 39 HD2 -0.02 0.00 -0.14 -0.04 6.97 6.77 1impA13 HIS 39 HE1 0.13 -0.02 -0.08 -0.04 7.75 7.74 1impA13 PHE 40 H 0.26 0.40 -0.30 -0.55 8.34 8.15 1impA13 PHE 40 HA 0.25 -0.07 0.36 -0.75 4.62 4.41 1impA13 PHE 40 HB2 -0.08 -0.02 0.10 -0.04 3.15 3.12 1impA13 PHE 40 HB3 -0.01 0.24 0.17 -0.04 3.06 3.42 1impA13 PHE 40 HD2 -0.22 0.02 -0.28 -0.04 7.28 6.75 1impA13 PHE 40 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.22 1impA13 PHE 40 HZ -0.17 0.01 0.01 -0.04 7.32 7.13 1impA13 GLU 41 H 0.25 0.51 -0.27 -0.55 8.60 8.54 1impA13 GLU 41 HA 0.13 -0.07 0.34 -0.75 4.29 3.94 1impA13 GLU 41 HB2 0.12 0.11 0.21 -0.04 2.09 2.48 1impA13 GLU 41 HB3 0.04 0.05 -0.03 -0.04 1.99 2.00 1impA13 GLU 41 HG2 0.16 -0.09 0.02 -0.04 2.34 2.39 1impA13 GLU 41 HG3 0.11 -0.17 0.02 -0.04 2.34 2.27 1impA13 GLU 42 H -0.05 0.52 -0.14 -0.55 8.60 8.38 1impA13 GLU 42 HA -0.10 0.05 0.45 -0.75 4.29 3.93 1impA13 GLU 42 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 1impA13 GLU 42 HB3 -0.19 0.00 -0.02 -0.04 1.99 1.74 1impA13 GLU 42 HG2 -0.05 -0.00 0.07 -0.04 2.34 2.31 1impA13 GLU 42 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1impA13 MET 43 H -0.27 0.36 -0.62 -0.55 8.47 7.39 1impA13 MET 43 HA -0.31 -0.01 0.58 -0.75 4.52 4.03 1impA13 MET 43 HB2 -0.32 0.19 0.23 -0.04 2.15 2.20 1impA13 MET 43 HB3 -0.81 -0.08 0.10 -0.04 2.03 1.19 1impA13 MET 43 HG2 -0.40 -0.04 -0.10 -0.04 2.63 2.05 1impA13 MET 43 HG3 -0.29 -0.17 -0.35 -0.04 2.56 1.71 1impA13 MET 43 HE3 0.12 0.04 -0.37 -0.04 2.10 1.84 1impA13 THR 44 H -0.61 0.37 0.15 -0.55 8.28 7.64 1impA13 THR 44 HA -0.26 0.12 0.66 -0.75 4.39 4.16 1impA13 THR 44 HB -0.33 -0.03 0.07 -0.04 4.32 3.98 1impA13 THR 44 HG23 -0.69 -0.00 0.07 -0.04 1.22 0.55 1impA13 GLU 45 H -0.28 0.19 -0.59 -0.55 8.60 7.38 1impA13 GLU 45 HA -0.15 0.21 0.33 -0.75 4.29 3.93 1impA13 GLU 45 HB2 -0.09 -0.03 -0.51 -0.04 2.09 1.42 1impA13 GLU 45 HB3 -0.06 -0.04 0.14 -0.04 1.99 1.98 1impA13 GLU 45 HG2 -0.08 0.05 0.05 -0.04 2.34 2.31 1impA13 GLU 45 HG3 -0.07 0.01 -0.05 -0.04 2.34 2.18 1impA13 HIS 46 H -0.38 -0.15 -0.76 -0.55 8.41 6.58 1impA13 HIS 46 HA -1.48 0.11 0.34 -0.75 4.63 2.85 1impA13 HIS 46 HB2 -0.38 -0.01 0.04 -0.04 3.26 2.87 1impA13 HIS 46 HB3 0.01 -0.17 -0.02 -0.04 3.20 2.98 1impA13 HIS 46 HD2 -0.77 0.00 0.02 -0.04 6.97 6.17 1impA13 HIS 46 HE1 0.01 0.03 0.03 -0.04 7.75 7.77 1impA13 PRO 47 HA -0.05 0.19 0.43 -0.51 4.44 4.50 1impA13 PRO 47 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1impA13 PRO 47 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1impA13 PRO 47 HG2 -0.17 -0.05 0.13 -0.04 2.03 1.90 1impA13 PRO 47 HG3 0.09 0.10 0.11 -0.04 2.03 2.29 1impA13 PRO 47 HD2 -2.19 -0.01 0.23 -0.04 3.68 1.67 1impA13 PRO 47 HD3 -0.72 0.27 0.23 -0.04 3.65 3.38 1impA13 SER 48 H 0.15 0.12 -0.01 -0.55 8.46 8.17 1impA13 SER 48 HA 0.07 0.15 0.39 -0.75 4.49 4.34 1impA13 SER 48 HB2 0.06 -0.23 -0.13 -0.04 3.95 3.62 1impA13 SER 48 HB3 0.06 0.11 0.01 -0.04 3.93 4.07 1impA13 GLY 49 H 0.31 0.02 -0.40 -0.55 8.43 7.82 1impA13 GLY 49 HA2 0.28 0.04 0.17 -0.51 4.01 3.99 1impA13 GLY 49 HA3 0.12 0.15 0.31 -0.51 4.01 4.08 1impA13 SER 50 H 0.07 0.29 0.19 -0.55 8.46 8.46 1impA13 SER 50 HA -0.09 0.06 0.41 -0.75 4.49 4.13 1impA13 SER 50 HB2 0.17 0.09 0.03 -0.04 3.95 4.20 1impA13 SER 50 HB3 0.21 -0.00 0.13 -0.04 3.93 4.23 1impA13 ASP 51 H 0.04 0.29 -1.18 -0.55 8.40 7.00 1impA13 ASP 51 HA 0.20 0.17 0.40 -0.75 4.63 4.64 1impA13 ASP 51 HB2 0.14 0.08 -0.01 -0.04 2.71 2.89 1impA13 ASP 51 HB3 0.07 -0.14 -0.03 -0.04 2.70 2.56 1impA13 LEU 52 H -0.09 0.19 -0.34 -0.55 8.37 7.58 1impA13 LEU 52 HA -0.07 0.09 0.23 -0.75 4.35 3.85 1impA13 LEU 52 HB2 -0.37 0.16 0.08 -0.04 1.64 1.47 1impA13 LEU 52 HB3 -0.34 -0.01 -0.03 -0.04 1.64 1.22 1impA13 LEU 52 HG -0.20 0.02 0.10 -0.04 1.64 1.52 1impA13 LEU 52 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1impA13 LEU 52 HD23 -0.82 -0.03 0.02 -0.04 0.89 0.02 1impA13 ILE 53 H -0.16 -0.03 -1.08 -0.55 8.25 6.43 1impA13 ILE 53 HA -0.20 0.24 0.83 -0.75 4.18 4.29 1impA13 ILE 53 HB -0.52 0.06 -0.03 -0.04 1.89 1.36 1impA13 ILE 53 HG12 -0.34 -0.00 -0.04 -0.04 1.49 1.06 1impA13 ILE 53 HG13 -0.36 -0.15 -0.34 -0.04 1.21 0.31 1impA13 ILE 53 HG23 -0.35 0.01 0.03 -0.04 0.93 0.57 1impA13 ILE 53 HD13 -0.36 -0.01 -0.02 -0.04 0.88 0.45 1impA13 TYR 54 H -0.03 0.19 -0.08 -0.55 8.29 7.81 1impA13 TYR 54 HA -0.04 0.11 0.69 -0.75 4.56 4.57 1impA13 TYR 54 HB2 -0.00 0.19 0.21 -0.04 3.06 3.42 1impA13 TYR 54 HB3 -0.02 -0.05 0.23 -0.04 2.98 3.09 1impA13 TYR 54 HD2 -0.04 0.07 0.07 -0.04 7.15 7.21 1impA13 TYR 54 HE2 -0.03 -0.04 -0.00 -0.04 6.85 6.73 1impA13 TYR 55 H 0.08 0.13 -0.78 -0.55 8.29 7.18 1impA13 TYR 55 HA 0.03 0.10 0.52 -0.75 4.56 4.47 1impA13 TYR 55 HB2 0.04 -0.10 -0.30 -0.04 3.06 2.66 1impA13 TYR 55 HB3 0.02 -0.09 -0.00 -0.04 2.98 2.87 1impA13 TYR 55 HD2 0.03 -0.02 -0.19 -0.04 7.15 6.92 1impA13 TYR 55 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 1impA13 PRO 56 HA 0.06 0.06 0.47 -0.51 4.44 4.52 1impA13 PRO 56 HB2 0.01 0.03 -0.14 -0.04 2.28 2.14 1impA13 PRO 56 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.94 1impA13 PRO 56 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 1impA13 PRO 56 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 1impA13 PRO 56 HD2 -0.04 0.11 -0.09 -0.04 3.68 3.62 1impA13 PRO 56 HD3 0.02 0.13 -0.21 -0.04 3.65 3.55 1impA13 LYS 57 H 0.08 0.10 0.13 -0.55 8.42 8.18 1impA13 LYS 57 HA 0.12 0.08 0.25 -0.75 4.32 4.02 1impA13 LYS 57 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 1impA13 LYS 57 HB3 0.04 -0.01 -0.17 -0.04 1.79 1.61 1impA13 LYS 57 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 1impA13 LYS 57 HG3 0.08 0.03 0.05 -0.04 1.46 1.58 1impA13 LYS 57 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 1impA13 LYS 57 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1impA13 LYS 57 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1impA13 LYS 57 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 1impA13 GLU 58 H 0.05 0.13 0.08 -0.55 8.60 8.31 1impA13 GLU 58 HA 0.01 0.16 0.60 -0.75 4.29 4.31 1impA13 GLU 58 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1impA13 GLU 58 HB3 0.02 -0.03 0.23 -0.04 1.99 2.17 1impA13 GLU 58 HG2 0.01 0.04 -0.16 -0.04 2.34 2.19 1impA13 GLU 58 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1impA13 GLY 59 H 0.01 0.36 0.09 -0.55 8.43 8.34 1impA13 GLY 59 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 1impA13 GLY 59 HA3 0.01 0.17 0.78 -0.51 4.01 4.46 1impA13 ASP 60 H 0.02 0.15 -0.24 -0.55 8.40 7.78 1impA13 ASP 60 HA 0.01 0.19 0.68 -0.75 4.63 4.76 1impA13 ASP 60 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 1impA13 ASP 60 HB3 0.02 0.05 0.12 -0.04 2.70 2.85 1impA13 ASP 61 H 0.00 0.19 0.18 -0.55 8.40 8.23 1impA13 ASP 61 HA -0.01 0.22 0.86 -0.75 4.63 4.94 1impA13 ASP 61 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 1impA13 ASP 61 HB3 -0.02 -0.06 0.10 -0.04 2.70 2.69 1impA13 ASP 62 H -0.03 0.18 0.13 -0.55 8.40 8.14 1impA13 ASP 62 HA -0.05 0.25 0.89 -0.75 4.63 4.97 1impA13 ASP 62 HB2 -0.08 0.02 0.19 -0.04 2.71 2.80 1impA13 ASP 62 HB3 -0.05 0.09 0.12 -0.04 2.70 2.82 1impA13 SER 63 H -0.04 -0.04 -0.21 -0.55 8.46 7.63 1impA13 SER 63 HA -0.06 0.12 0.34 -0.75 4.49 4.14 1impA13 SER 63 HB2 -0.04 -0.20 0.01 -0.04 3.95 3.67 1impA13 SER 63 HB3 -0.04 0.09 0.12 -0.04 3.93 4.07 1impA13 PRO 64 HA -0.14 0.22 0.53 -0.51 4.44 4.55 1impA13 PRO 64 HB2 -0.10 0.04 -0.19 -0.04 2.28 2.00 1impA13 PRO 64 HB3 -0.11 0.15 0.11 -0.04 2.02 2.13 1impA13 PRO 64 HG2 -0.06 0.01 0.13 -0.04 2.03 2.07 1impA13 PRO 64 HG3 -0.07 0.11 0.14 -0.04 2.03 2.18 1impA13 PRO 64 HD2 -0.05 0.05 0.25 -0.04 3.68 3.89 1impA13 PRO 64 HD3 -0.07 0.24 0.22 -0.04 3.65 4.00 1impA13 SER 65 H -0.06 0.22 0.02 -0.55 8.46 8.10 1impA13 SER 65 HA -0.04 0.08 0.40 -0.75 4.49 4.17 1impA13 SER 65 HB2 -0.03 0.06 0.09 -0.04 3.95 4.03 1impA13 SER 65 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 1impA13 GLY 66 H -0.04 0.12 -0.71 -0.55 8.43 7.25 1impA13 GLY 66 HA2 -0.00 0.09 0.44 -0.51 4.01 4.02 1impA13 GLY 66 HA3 -0.02 0.14 0.18 -0.51 4.01 3.80 1impA13 ILE 67 H -0.08 0.33 -0.41 -0.55 8.25 7.54 1impA13 ILE 67 HA -0.11 0.14 0.62 -0.75 4.18 4.07 1impA13 ILE 67 HB -0.21 0.13 0.15 -0.04 1.89 1.93 1impA13 ILE 67 HG12 -0.28 -0.24 -0.70 -0.04 1.49 0.24 1impA13 ILE 67 HG13 -0.16 0.04 -0.06 -0.04 1.21 0.99 1impA13 ILE 67 HG23 -0.52 -0.05 -0.10 -0.04 0.93 0.23 1impA13 ILE 67 HD13 -0.15 -0.04 0.06 -0.04 0.88 0.71 1impA13 VAL 68 H -0.03 0.38 -0.12 -0.55 8.24 7.91 1impA13 VAL 68 HA 0.26 0.05 0.56 -0.75 4.13 4.25 1impA13 VAL 68 HB 0.01 0.09 0.05 -0.04 2.12 2.23 1impA13 VAL 68 HG13 0.06 0.00 -0.02 -0.04 0.97 0.97 1impA13 VAL 68 HG23 -0.10 -0.04 0.00 -0.04 0.95 0.78 1impA13 ASN 69 H 0.04 0.25 -0.44 -0.55 8.53 7.84 1impA13 ASN 69 HA 0.10 0.06 0.54 -0.75 4.76 4.71 1impA13 ASN 69 HB2 0.03 0.08 0.11 -0.04 2.88 3.06 1impA13 ASN 69 HB3 0.04 0.07 0.12 -0.04 2.79 2.98 1impA13 ASN 69 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1impA13 ASN 69 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.71 1impA13 THR 70 H 0.08 0.21 -0.46 -0.55 8.28 7.56 1impA13 THR 70 HA 0.15 0.10 0.47 -0.75 4.39 4.36 1impA13 THR 70 HB 0.01 0.11 0.22 -0.04 4.32 4.63 1impA13 THR 70 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1impA13 VAL 71 H 0.22 0.28 -0.32 -0.55 8.24 7.87 1impA13 VAL 71 HA 0.45 0.08 0.60 -0.75 4.13 4.50 1impA13 VAL 71 HB 0.42 0.10 0.14 -0.04 2.12 2.75 1impA13 VAL 71 HG13 0.57 0.05 0.02 -0.04 0.97 1.57 1impA13 VAL 71 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 1impA13 LYS 72 H 0.37 0.51 -0.09 -0.55 8.42 8.65 1impA13 LYS 72 HA 0.58 -0.03 0.34 -0.75 4.32 4.46 1impA13 LYS 72 HB2 0.38 -0.06 0.11 -0.04 1.87 2.26 1impA13 LYS 72 HB3 0.29 0.19 0.23 -0.04 1.79 2.46 1impA13 LYS 72 HG2 0.14 -0.07 0.11 -0.04 1.46 1.59 1impA13 LYS 72 HG3 0.19 0.10 -0.00 -0.04 1.46 1.71 1impA13 LYS 72 HD2 0.12 0.01 -0.20 -0.04 1.69 1.58 1impA13 LYS 72 HD3 0.19 -0.03 -0.31 -0.04 1.68 1.49 1impA13 LYS 72 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1impA13 LYS 72 HE3 0.08 0.00 -0.04 -0.04 2.99 3.00 1impA13 GLN 73 H 0.24 0.20 -0.83 -0.55 8.47 7.54 1impA13 GLN 73 HA 0.11 0.12 0.65 -0.75 4.36 4.48 1impA13 GLN 73 HB2 0.16 0.11 0.09 -0.04 2.15 2.47 1impA13 GLN 73 HB3 0.09 -0.05 0.05 -0.04 2.02 2.08 1impA13 GLN 73 HG2 0.09 -0.02 -0.04 -0.04 2.40 2.39 1impA13 GLN 73 HG3 0.12 0.12 0.00 -0.04 2.39 2.59 1impA13 GLN 73 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.97 1impA13 GLN 73 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1impA13 TRP 74 H 0.38 0.20 -0.14 -0.55 7.97 7.87 1impA13 TRP 74 HA 0.06 0.01 0.53 -0.75 4.62 4.47 1impA13 TRP 74 HB2 0.28 0.22 0.28 -0.04 3.23 3.97 1impA13 TRP 74 HB3 0.16 -0.03 0.25 -0.04 3.23 3.58 1impA13 TRP 74 HD1 0.07 0.02 0.07 -0.04 7.22 7.33 1impA13 TRP 74 HE1 -0.31 -0.00 0.06 -0.04 10.20 9.90 1impA13 TRP 74 HE3 -0.02 -0.05 -0.25 -0.04 7.59 7.22 1impA13 TRP 74 HZ2 -0.13 0.00 0.01 -0.04 7.44 7.29 1impA13 TRP 74 HZ3 -0.08 -0.02 -0.06 -0.04 7.13 6.94 1impA13 TRP 74 HH2 -0.07 0.04 -0.05 -0.04 7.19 7.07 1impA13 ARG 75 H 0.30 0.61 -0.09 -0.55 8.46 8.73 1impA13 ARG 75 HA 0.03 0.01 0.32 -0.75 4.34 3.95 1impA13 ARG 75 HB2 -0.08 0.14 -0.16 -0.04 1.90 1.76 1impA13 ARG 75 HB3 -0.05 -0.07 -0.14 -0.04 1.80 1.50 1impA13 ARG 75 HG2 0.27 0.03 0.05 -0.04 1.67 1.98 1impA13 ARG 75 HG3 -0.25 -0.04 -0.11 -0.04 1.67 1.23 1impA13 ARG 75 HD2 0.27 0.06 -0.01 -0.04 3.22 3.50 1impA13 ARG 75 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1impA13 ALA 76 H -0.02 0.25 -1.04 -0.55 8.40 7.04 1impA13 ALA 76 HA -0.07 0.20 0.77 -0.75 4.34 4.49 1impA13 ALA 76 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1impA13 ALA 77 H -0.19 0.31 0.06 -0.55 8.40 8.03 1impA13 ALA 77 HA -0.16 0.09 0.57 -0.75 4.34 4.08 1impA13 ALA 77 HB3 -0.29 0.01 0.16 -0.04 1.41 1.26 1impA13 ASN 78 H -0.73 0.65 0.16 -0.55 8.53 8.07 1impA13 ASN 78 HA -0.47 0.08 0.44 -0.75 4.76 4.05 1impA13 ASN 78 HB2 -1.60 0.05 0.02 -0.04 2.88 1.31 1impA13 ASN 78 HB3 -0.85 -0.00 0.04 -0.04 2.79 1.94 1impA13 ASN 78 HD21 -2.11 0.14 0.16 -0.04 7.03 5.18 1impA13 ASN 78 HD22 -1.41 -0.05 0.03 -0.04 7.74 6.27 1impA13 GLY 79 H -0.26 -0.03 -1.41 -0.55 8.43 6.18 1impA13 GLY 79 HA2 -0.11 0.10 0.27 -0.51 4.01 3.76 1impA13 GLY 79 HA3 -0.12 -0.05 0.29 -0.51 4.01 3.62 1impA13 LYS 80 H -0.13 0.07 -0.16 -0.55 8.42 7.64 1impA13 LYS 80 HA -0.03 0.13 0.44 -0.75 4.32 4.11 1impA13 LYS 80 HB2 0.06 -0.12 0.07 -0.04 1.87 1.84 1impA13 LYS 80 HB3 -0.01 -0.21 0.11 -0.04 1.79 1.64 1impA13 LYS 80 HG2 0.42 0.02 -0.01 -0.04 1.46 1.85 1impA13 LYS 80 HG3 0.10 0.00 0.03 -0.04 1.46 1.55 1impA13 LYS 80 HD2 -0.10 0.24 -0.41 -0.04 1.69 1.39 1impA13 LYS 80 HD3 -0.24 -0.11 -0.14 -0.04 1.68 1.15 1impA13 LYS 80 HE2 0.09 -0.04 -0.03 -0.04 2.99 2.96 1impA13 LYS 80 HE3 0.48 0.01 -0.06 -0.04 2.99 3.38 1impA13 SER 81 H -0.05 0.03 0.11 -0.55 8.46 8.00 1impA13 SER 81 HA -0.05 0.15 0.51 -0.75 4.49 4.34 1impA13 SER 81 HB2 -0.07 -0.13 0.22 -0.04 3.95 3.92 1impA13 SER 81 HB3 -0.05 0.07 0.02 -0.04 3.93 3.93 1impA13 GLY 82 H -0.18 0.01 0.07 -0.55 8.43 7.78 1impA13 GLY 82 HA2 -0.52 -0.07 0.19 -0.51 4.01 3.10 1impA13 GLY 82 HA3 -0.20 0.27 0.79 -0.51 4.01 4.36 1impA13 PHE 83 H -0.40 0.03 0.08 -0.55 8.34 7.49 1impA13 PHE 83 HA -0.02 0.46 0.46 -0.75 4.62 4.77 1impA13 PHE 83 HB2 0.04 -0.04 0.02 -0.04 3.15 3.13 1impA13 PHE 83 HB3 0.06 -0.02 0.25 -0.04 3.06 3.30 1impA13 PHE 83 HD2 -0.02 0.14 -0.02 -0.04 7.28 7.34 1impA13 PHE 83 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 1impA13 PHE 83 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.33 1impA13 LYS 84 H 0.21 0.16 -0.31 -0.55 8.42 7.92 1impA13 LYS 84 HA 0.06 0.13 0.40 -0.75 4.32 4.15 1impA13 LYS 84 HB2 0.07 -0.01 -0.25 -0.04 1.87 1.64 1impA13 LYS 84 HB3 0.06 -0.07 0.13 -0.04 1.79 1.87 1impA13 LYS 84 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 1impA13 LYS 84 HG3 0.02 0.15 0.17 -0.04 1.46 1.75 1impA13 LYS 84 HD2 -0.00 0.02 0.09 -0.04 1.69 1.75 1impA13 LYS 84 HD3 0.02 -0.03 0.09 -0.04 1.68 1.72 1impA13 LYS 84 HE2 0.02 -0.07 0.07 -0.04 2.99 2.96 1impA13 LYS 84 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 1impA13 GLN 85 H 0.04 0.08 0.12 -0.55 8.47 8.17 1impA13 GLN 85 HA 0.05 0.25 0.73 -0.75 4.36 4.65 1impA13 GLN 85 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 1impA13 GLN 85 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.94 1impA13 GLN 85 HG2 0.03 -0.09 0.12 -0.04 2.40 2.41 1impA13 GLN 85 HG3 0.03 0.09 -0.01 -0.04 2.39 2.46 1impA13 GLN 85 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1impA13 GLN 85 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1impA13 GLY 86 H 0.04 0.19 0.06 -0.55 8.43 8.17 1impA13 GLY 86 HA2 0.04 0.11 0.46 -0.51 4.01 4.11 1impA13 GLY 86 HA3 0.03 0.08 0.19 -0.51 4.01 3.80