============================================================================= 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 9.768 5.194 -9.842 -99.200 -91.000 TYR 10 0.840 2.611 -2.310 -8.920 -99.200 -91.000 PHE 15 1.000 0.011 0.271 -3.599 -99.200 -91.000 HIS 39 0.900 7.495 -2.363 -3.945 -99.200 -91.000 PHE 40 1.000 0.922 1.947 1.296 -99.200 -91.000 HIS 46 0.900 -0.304 7.823 3.687 -99.200 -91.000 TYR 54 0.840 3.303 -3.397 10.781 -99.200 -91.000 TYR 55 0.840 1.044 3.570 15.499 -99.200 -91.000 TRP 74 1.040 -1.444 11.350 1.617 -99.200 -91.000 TRP6 74 1.020 0.518 11.241 0.245 -99.200 -91.000 PHE 83 1.000 -3.880 3.615 -6.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1impA5 MET 1 H 0.05 0.00 0.02 -0.55 8.47 8.00 1impA5 MET 1 HA 0.04 -0.03 0.19 -0.75 4.52 3.96 1impA5 MET 1 HB2 0.07 -0.04 0.03 -0.04 2.15 2.18 1impA5 MET 1 HB3 0.05 -0.03 -0.07 -0.04 2.03 1.94 1impA5 MET 1 HG2 0.04 0.00 0.04 -0.04 2.63 2.67 1impA5 MET 1 HG3 0.05 0.01 0.01 -0.04 2.56 2.60 1impA5 MET 1 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 1impA5 GLU 2 H 0.07 0.18 -0.00 -0.55 8.60 8.30 1impA5 GLU 2 HA 0.04 0.07 0.48 -0.75 4.29 4.13 1impA5 GLU 2 HB2 0.02 0.17 -0.20 -0.04 2.09 2.04 1impA5 GLU 2 HB3 0.00 -0.14 -0.00 -0.04 1.99 1.80 1impA5 GLU 2 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.16 1impA5 GLU 2 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1impA5 LEU 3 H 0.06 0.04 0.09 -0.55 8.37 8.01 1impA5 LEU 3 HA 0.22 0.10 0.46 -0.75 4.35 4.37 1impA5 LEU 3 HB2 -0.04 -0.02 0.13 -0.04 1.64 1.67 1impA5 LEU 3 HB3 0.47 -0.00 0.14 -0.04 1.64 2.21 1impA5 LEU 3 HG -0.06 0.02 -0.02 -0.04 1.64 1.54 1impA5 LEU 3 HD13 -0.95 0.00 -0.02 -0.04 0.93 -0.07 1impA5 LEU 3 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.88 1impA5 LYS 4 H 0.61 0.05 0.03 -0.55 8.42 8.56 1impA5 LYS 4 HA 0.07 0.25 0.78 -0.75 4.32 4.67 1impA5 LYS 4 HB2 -0.39 0.04 0.03 -0.04 1.87 1.51 1impA5 LYS 4 HB3 -0.15 -0.20 0.20 -0.04 1.79 1.60 1impA5 LYS 4 HG2 -0.06 0.14 -0.24 -0.04 1.46 1.26 1impA5 LYS 4 HG3 -0.70 -0.02 -0.11 -0.04 1.46 0.59 1impA5 LYS 4 HD2 -0.45 0.16 0.03 -0.04 1.69 1.39 1impA5 LYS 4 HD3 -0.17 -0.06 0.06 -0.04 1.68 1.46 1impA5 LYS 4 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1impA5 LYS 4 HE3 -0.10 0.01 0.02 -0.04 2.99 2.88 1impA5 HIS 5 H 0.08 0.05 0.13 -0.55 8.41 8.12 1impA5 HIS 5 HA 0.03 0.20 0.78 -0.75 4.63 4.89 1impA5 HIS 5 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 1impA5 HIS 5 HB3 -0.02 -0.11 0.18 -0.04 3.20 3.20 1impA5 HIS 5 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 1impA5 HIS 5 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 1impA5 SER 6 H 0.02 -0.05 0.14 -0.55 8.46 8.02 1impA5 SER 6 HA -0.26 0.50 1.00 -0.75 4.49 4.97 1impA5 SER 6 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1impA5 SER 6 HB3 -0.12 -0.18 0.28 -0.04 3.93 3.87 1impA5 ILE 7 H -0.20 0.49 0.21 -0.55 8.25 8.19 1impA5 ILE 7 HA -0.13 0.05 0.51 -0.75 4.18 3.86 1impA5 ILE 7 HB -0.50 0.04 -0.43 -0.04 1.89 0.96 1impA5 ILE 7 HG12 -1.12 0.01 -0.18 -0.04 1.49 0.16 1impA5 ILE 7 HG13 -0.80 -0.04 0.02 -0.04 1.21 0.35 1impA5 ILE 7 HG23 -0.43 -0.01 -0.41 -0.04 0.93 0.03 1impA5 ILE 7 HD13 -1.12 -0.03 -0.10 -0.04 0.88 -0.41 1impA5 SER 8 H -0.10 0.02 -0.20 -0.55 8.46 7.63 1impA5 SER 8 HA -0.03 0.34 0.22 -0.75 4.49 4.26 1impA5 SER 8 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.88 1impA5 SER 8 HB3 -0.02 -0.08 -0.09 -0.04 3.93 3.70 1impA5 ASP 9 H -0.06 0.14 -0.71 -0.55 8.40 7.21 1impA5 ASP 9 HA -0.11 0.15 0.60 -0.75 4.63 4.52 1impA5 ASP 9 HB2 -0.60 0.02 -0.02 -0.04 2.71 2.06 1impA5 ASP 9 HB3 -0.17 0.02 0.11 -0.04 2.70 2.62 1impA5 TYR 10 H 0.06 0.32 -0.31 -0.55 8.29 7.81 1impA5 TYR 10 HA 0.14 0.14 0.92 -0.75 4.56 5.00 1impA5 TYR 10 HB2 0.24 0.04 0.10 -0.04 3.06 3.40 1impA5 TYR 10 HB3 0.34 -0.11 -0.07 -0.04 2.98 3.11 1impA5 TYR 10 HD2 0.16 0.02 -0.05 -0.04 7.15 7.25 1impA5 TYR 10 HE2 0.19 0.01 -0.07 -0.04 6.85 6.94 1impA5 THR 11 H 0.24 0.12 0.14 -0.55 8.28 8.23 1impA5 THR 11 HA 0.21 0.12 0.42 -0.75 4.39 4.39 1impA5 THR 11 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 1impA5 THR 11 HG23 0.08 0.05 -0.22 -0.04 1.22 1.08 1impA5 GLU 12 H -0.09 0.25 0.10 -0.55 8.60 8.32 1impA5 GLU 12 HA -2.24 0.14 0.45 -0.75 4.29 1.89 1impA5 GLU 12 HB2 -0.46 0.06 0.10 -0.04 2.09 1.75 1impA5 GLU 12 HB3 -0.49 0.07 0.13 -0.04 1.99 1.66 1impA5 GLU 12 HG2 -0.06 0.09 0.05 -0.04 2.34 2.38 1impA5 GLU 12 HG3 -0.14 -0.26 0.08 -0.04 2.34 1.99 1impA5 ALA 13 H -0.09 -0.03 -0.40 -0.55 8.40 7.33 1impA5 ALA 13 HA -0.07 0.22 0.72 -0.75 4.34 4.46 1impA5 ALA 13 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1impA5 GLU 14 H 0.06 0.03 -0.04 -0.55 8.60 8.10 1impA5 GLU 14 HA 0.06 0.13 0.36 -0.75 4.29 4.09 1impA5 GLU 14 HB2 0.18 -0.18 0.21 -0.04 2.09 2.25 1impA5 GLU 14 HB3 0.32 0.08 0.01 -0.04 1.99 2.36 1impA5 GLU 14 HG2 0.09 0.03 0.07 -0.04 2.34 2.48 1impA5 GLU 14 HG3 0.12 0.05 0.08 -0.04 2.34 2.54 1impA5 PHE 15 H 0.21 0.37 -0.47 -0.55 8.34 7.89 1impA5 PHE 15 HA -0.05 0.07 0.46 -0.75 4.62 4.35 1impA5 PHE 15 HB2 0.36 0.12 -0.03 -0.04 3.15 3.57 1impA5 PHE 15 HB3 0.10 0.02 -0.01 -0.04 3.06 3.13 1impA5 PHE 15 HD2 0.22 0.01 -0.07 -0.04 7.28 7.41 1impA5 PHE 15 HE2 0.19 0.03 -0.06 -0.04 7.38 7.51 1impA5 PHE 15 HZ -0.29 0.04 0.10 -0.04 7.32 7.13 1impA5 LEU 16 H 0.03 0.20 -0.46 -0.55 8.37 7.59 1impA5 LEU 16 HA -0.04 -0.04 0.32 -0.75 4.35 3.84 1impA5 LEU 16 HB2 -0.06 0.44 0.31 -0.04 1.64 2.29 1impA5 LEU 16 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 1impA5 LEU 16 HG -0.00 -0.08 0.09 -0.04 1.64 1.60 1impA5 LEU 16 HD13 -0.02 0.03 0.03 -0.04 0.93 0.93 1impA5 LEU 16 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1impA5 GLN 17 H -0.05 0.37 -0.77 -0.55 8.47 7.47 1impA5 GLN 17 HA -0.06 0.02 0.42 -0.75 4.36 3.98 1impA5 GLN 17 HB2 -0.03 0.07 0.09 -0.04 2.15 2.24 1impA5 GLN 17 HB3 -0.06 0.07 0.01 -0.04 2.02 2.00 1impA5 GLN 17 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 1impA5 GLN 17 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 1impA5 GLN 17 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1impA5 GLN 17 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1impA5 LEU 18 H -0.19 0.37 -0.15 -0.55 8.37 7.85 1impA5 LEU 18 HA -0.16 0.02 0.39 -0.75 4.35 3.85 1impA5 LEU 18 HB2 -0.32 0.01 0.15 -0.04 1.64 1.44 1impA5 LEU 18 HB3 -0.64 0.15 0.25 -0.04 1.64 1.36 1impA5 LEU 18 HG -0.17 -0.05 -0.26 -0.04 1.64 1.11 1impA5 LEU 18 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1impA5 LEU 18 HD23 -0.28 0.01 -0.05 -0.04 0.89 0.53 1impA5 VAL 19 H -0.37 0.47 -0.09 -0.55 8.24 7.70 1impA5 VAL 19 HA -0.17 0.02 0.31 -0.75 4.13 3.53 1impA5 VAL 19 HB -0.16 0.11 0.04 -0.04 2.12 2.07 1impA5 VAL 19 HG13 -0.16 -0.07 0.06 -0.04 0.97 0.76 1impA5 VAL 19 HG23 -0.25 0.01 -0.02 -0.04 0.95 0.64 1impA5 THR 20 H -0.12 0.29 -1.02 -0.55 8.28 6.88 1impA5 THR 20 HA -0.07 -0.08 0.59 -0.75 4.39 4.08 1impA5 THR 20 HB -0.07 0.28 0.24 -0.04 4.32 4.73 1impA5 THR 20 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 1impA5 THR 21 H -0.09 0.64 0.09 -0.55 8.28 8.37 1impA5 THR 21 HA -0.05 0.00 0.34 -0.75 4.39 3.93 1impA5 THR 21 HB -0.07 0.11 0.07 -0.04 4.32 4.39 1impA5 THR 21 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 1impA5 ILE 22 H -0.08 0.23 -0.84 -0.55 8.25 7.01 1impA5 ILE 22 HA -0.03 0.06 0.68 -0.75 4.18 4.13 1impA5 ILE 22 HB -0.08 0.02 0.12 -0.04 1.89 1.91 1impA5 ILE 22 HG12 -0.05 -0.06 -0.21 -0.04 1.49 1.13 1impA5 ILE 22 HG13 -0.09 0.25 -0.10 -0.04 1.21 1.22 1impA5 ILE 22 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 1impA5 ILE 22 HD13 -0.02 0.03 -0.43 -0.04 0.88 0.41 1impA5 CYS 23 H -0.08 0.53 0.15 -0.55 8.50 8.55 1impA5 CYS 23 HA -0.09 0.07 0.40 -0.75 4.58 4.20 1impA5 CYS 23 HB2 -0.09 0.11 0.20 -0.04 2.97 3.15 1impA5 CYS 23 HB3 -0.07 -0.04 0.06 -0.04 2.97 2.88 1impA5 ASN 24 H -0.06 0.36 -0.01 -0.55 8.53 8.28 1impA5 ASN 24 HA -0.05 0.01 0.39 -0.75 4.76 4.36 1impA5 ASN 24 HB2 -0.05 0.30 0.04 -0.04 2.88 3.14 1impA5 ASN 24 HB3 -0.04 -0.01 -0.05 -0.04 2.79 2.66 1impA5 ASN 24 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.92 1impA5 ASN 24 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 1impA5 ALA 25 H -0.05 0.12 -1.08 -0.55 8.40 6.85 1impA5 ALA 25 HA -0.03 -0.01 0.32 -0.75 4.34 3.87 1impA5 ALA 25 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 1impA5 ASP 26 H -0.03 0.46 0.07 -0.55 8.40 8.35 1impA5 ASP 26 HA -0.02 0.24 0.76 -0.75 4.63 4.85 1impA5 ASP 26 HB2 -0.03 -0.03 -0.05 -0.04 2.71 2.55 1impA5 ASP 26 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1impA5 THR 27 H -0.02 0.05 -0.21 -0.55 8.28 7.55 1impA5 THR 27 HA -0.02 0.19 0.62 -0.75 4.39 4.42 1impA5 THR 27 HB -0.02 -0.11 0.12 -0.04 4.32 4.27 1impA5 THR 27 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 1impA5 SER 28 H -0.01 0.10 0.12 -0.55 8.46 8.11 1impA5 SER 28 HA -0.01 0.23 0.57 -0.75 4.49 4.53 1impA5 SER 28 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1impA5 SER 28 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1impA5 SER 29 H -0.01 0.09 -0.55 -0.55 8.46 7.45 1impA5 SER 29 HA -0.01 0.18 0.24 -0.75 4.49 4.15 1impA5 SER 29 HB2 -0.00 -0.01 -0.50 -0.04 3.95 3.40 1impA5 SER 29 HB3 -0.00 -0.31 0.12 -0.04 3.93 3.70 1impA5 GLU 30 H -0.00 0.25 0.15 -0.55 8.60 8.45 1impA5 GLU 30 HA 0.01 0.18 0.54 -0.75 4.29 4.26 1impA5 GLU 30 HB2 0.01 0.01 0.16 -0.04 2.09 2.22 1impA5 GLU 30 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 1impA5 GLU 30 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 1impA5 GLU 30 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 1impA5 GLU 31 H 0.00 0.10 -0.17 -0.55 8.60 7.99 1impA5 GLU 31 HA 0.01 0.13 0.42 -0.75 4.29 4.09 1impA5 GLU 31 HB2 0.00 0.07 0.09 -0.04 2.09 2.22 1impA5 GLU 31 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1impA5 GLU 31 HG2 0.00 -0.05 -0.07 -0.04 2.34 2.18 1impA5 GLU 31 HG3 0.00 0.07 -0.00 -0.04 2.34 2.36 1impA5 GLU 32 H -0.00 0.13 -0.21 -0.55 8.60 7.97 1impA5 GLU 32 HA -0.00 0.08 0.34 -0.75 4.29 3.95 1impA5 GLU 32 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.07 1impA5 GLU 32 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.93 1impA5 GLU 32 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1impA5 GLU 32 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1impA5 LEU 33 H 0.00 0.09 -0.89 -0.55 8.37 7.03 1impA5 LEU 33 HA -0.00 0.07 0.45 -0.75 4.35 4.11 1impA5 LEU 33 HB2 0.01 -0.02 0.24 -0.04 1.64 1.83 1impA5 LEU 33 HB3 0.04 0.05 0.05 -0.04 1.64 1.74 1impA5 LEU 33 HG 0.00 -0.17 0.20 -0.04 1.64 1.64 1impA5 LEU 33 HD13 -0.02 0.01 0.18 -0.04 0.93 1.05 1impA5 LEU 33 HD23 -0.02 -0.04 0.09 -0.04 0.89 0.89 1impA5 VAL 34 H 0.02 0.49 -0.14 -0.55 8.24 8.06 1impA5 VAL 34 HA -0.00 0.06 0.60 -0.75 4.13 4.04 1impA5 VAL 34 HB 0.01 0.13 0.25 -0.04 2.12 2.47 1impA5 VAL 34 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1impA5 VAL 34 HG23 -0.07 -0.01 0.06 -0.04 0.95 0.89 1impA5 LYS 35 H 0.01 0.53 0.05 -0.55 8.42 8.45 1impA5 LYS 35 HA 0.03 0.02 0.34 -0.75 4.32 3.96 1impA5 LYS 35 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 1impA5 LYS 35 HB3 0.01 0.03 -0.05 -0.04 1.79 1.75 1impA5 LYS 35 HG2 0.03 -0.01 0.05 -0.04 1.46 1.50 1impA5 LYS 35 HG3 0.01 -0.00 0.01 -0.04 1.46 1.45 1impA5 LYS 35 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1impA5 LYS 35 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1impA5 LYS 35 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1impA5 LYS 35 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1impA5 LEU 36 H 0.02 0.14 -1.10 -0.55 8.37 6.88 1impA5 LEU 36 HA 0.01 0.04 0.47 -0.75 4.35 4.12 1impA5 LEU 36 HB2 -0.00 0.11 0.19 -0.04 1.64 1.89 1impA5 LEU 36 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.42 1impA5 LEU 36 HG -0.04 -0.04 -0.13 -0.04 1.64 1.40 1impA5 LEU 36 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1impA5 LEU 36 HD23 -0.04 -0.09 -0.12 -0.04 0.89 0.60 1impA5 VAL 37 H 0.04 0.43 -0.09 -0.55 8.24 8.07 1impA5 VAL 37 HA 0.07 0.02 0.50 -0.75 4.13 3.96 1impA5 VAL 37 HB 0.04 0.23 0.24 -0.04 2.12 2.59 1impA5 VAL 37 HG13 -0.07 0.03 0.04 -0.04 0.97 0.93 1impA5 VAL 37 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.88 1impA5 THR 38 H 0.04 0.71 0.07 -0.55 8.28 8.55 1impA5 THR 38 HA 0.06 -0.02 0.32 -0.75 4.39 4.00 1impA5 THR 38 HB 0.04 0.10 0.07 -0.04 4.32 4.49 1impA5 THR 38 HG23 0.05 0.02 -0.18 -0.04 1.22 1.07 1impA5 HIS 39 H 0.18 0.26 -0.76 -0.55 8.41 7.55 1impA5 HIS 39 HA 0.06 0.02 0.32 -0.75 4.63 4.27 1impA5 HIS 39 HB2 0.05 0.26 0.15 -0.04 3.26 3.68 1impA5 HIS 39 HB3 0.07 0.13 0.05 -0.04 3.20 3.40 1impA5 HIS 39 HD2 0.11 -0.02 -0.20 -0.04 6.97 6.82 1impA5 HIS 39 HE1 0.11 0.06 -0.03 -0.04 7.75 7.85 1impA5 PHE 40 H 0.30 0.41 -0.25 -0.55 8.34 8.24 1impA5 PHE 40 HA 0.43 -0.06 0.32 -0.75 4.62 4.55 1impA5 PHE 40 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 1impA5 PHE 40 HB3 0.05 0.26 0.18 -0.04 3.06 3.51 1impA5 PHE 40 HD2 0.01 0.00 -0.22 -0.04 7.28 7.03 1impA5 PHE 40 HE2 0.15 -0.05 -0.07 -0.04 7.38 7.37 1impA5 PHE 40 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.14 1impA5 GLU 41 H 0.25 0.48 -0.39 -0.55 8.60 8.40 1impA5 GLU 41 HA -0.00 -0.09 0.34 -0.75 4.29 3.79 1impA5 GLU 41 HB2 0.10 0.14 0.21 -0.04 2.09 2.49 1impA5 GLU 41 HB3 0.01 0.05 -0.01 -0.04 1.99 1.99 1impA5 GLU 41 HG2 0.14 -0.10 0.04 -0.04 2.34 2.39 1impA5 GLU 41 HG3 0.11 -0.17 0.04 -0.04 2.34 2.27 1impA5 GLU 42 H -0.08 0.49 -0.08 -0.55 8.60 8.39 1impA5 GLU 42 HA -0.13 0.03 0.44 -0.75 4.29 3.88 1impA5 GLU 42 HB2 -0.14 0.00 0.13 -0.04 2.09 2.04 1impA5 GLU 42 HB3 -0.29 0.05 0.01 -0.04 1.99 1.72 1impA5 GLU 42 HG2 -0.12 0.00 0.08 -0.04 2.34 2.26 1impA5 GLU 42 HG3 -0.13 -0.00 0.16 -0.04 2.34 2.33 1impA5 MET 43 H -0.22 0.35 -0.76 -0.55 8.47 7.29 1impA5 MET 43 HA -0.23 0.06 0.62 -0.75 4.52 4.21 1impA5 MET 43 HB2 -0.04 0.17 0.12 -0.04 2.15 2.37 1impA5 MET 43 HB3 -0.70 -0.09 0.00 -0.04 2.03 1.20 1impA5 MET 43 HG2 0.20 -0.07 -0.16 -0.04 2.63 2.55 1impA5 MET 43 HG3 -0.03 -0.09 -0.75 -0.04 2.56 1.65 1impA5 MET 43 HE3 0.02 -0.06 -0.54 -0.04 2.10 1.47 1impA5 THR 44 H -0.55 0.44 0.17 -0.55 8.28 7.78 1impA5 THR 44 HA -0.24 0.08 0.63 -0.75 4.39 4.11 1impA5 THR 44 HB -0.38 -0.02 0.07 -0.04 4.32 3.95 1impA5 THR 44 HG23 -0.79 0.01 0.07 -0.04 1.22 0.47 1impA5 GLU 45 H -0.22 0.21 -0.54 -0.55 8.60 7.50 1impA5 GLU 45 HA -0.11 0.19 0.31 -0.75 4.29 3.93 1impA5 GLU 45 HB2 0.05 -0.04 -0.48 -0.04 2.09 1.58 1impA5 GLU 45 HB3 0.08 -0.03 0.15 -0.04 1.99 2.14 1impA5 GLU 45 HG2 -0.06 0.05 0.04 -0.04 2.34 2.33 1impA5 GLU 45 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.19 1impA5 HIS 46 H -0.29 -0.14 -0.75 -0.55 8.41 6.69 1impA5 HIS 46 HA -1.72 0.11 0.37 -0.75 4.63 2.64 1impA5 HIS 46 HB2 -0.43 -0.00 0.05 -0.04 3.26 2.84 1impA5 HIS 46 HB3 -0.12 -0.16 -0.01 -0.04 3.20 2.86 1impA5 HIS 46 HD2 -0.64 -0.01 0.05 -0.04 6.97 6.33 1impA5 HIS 46 HE1 -0.17 0.04 0.03 -0.04 7.75 7.61 1impA5 PRO 47 HA -0.12 0.18 0.42 -0.51 4.44 4.42 1impA5 PRO 47 HB2 -0.09 0.03 0.01 -0.04 2.28 2.19 1impA5 PRO 47 HB3 -0.07 0.09 0.11 -0.04 2.02 2.11 1impA5 PRO 47 HG2 -0.41 -0.05 0.14 -0.04 2.03 1.66 1impA5 PRO 47 HG3 -0.12 0.10 0.11 -0.04 2.03 2.08 1impA5 PRO 47 HD2 -2.84 -0.00 0.24 -0.04 3.68 1.03 1impA5 PRO 47 HD3 -1.49 0.26 0.24 -0.04 3.65 2.62 1impA5 SER 48 H 0.02 0.13 -0.00 -0.55 8.46 8.06 1impA5 SER 48 HA 0.05 0.14 0.36 -0.75 4.49 4.29 1impA5 SER 48 HB2 0.09 -0.20 -0.13 -0.04 3.95 3.66 1impA5 SER 48 HB3 0.08 0.11 0.02 -0.04 3.93 4.10 1impA5 GLY 49 H 0.28 0.00 -0.50 -0.55 8.43 7.67 1impA5 GLY 49 HA2 0.34 0.05 0.17 -0.51 4.01 4.06 1impA5 GLY 49 HA3 0.12 0.15 0.31 -0.51 4.01 4.07 1impA5 SER 50 H 0.05 0.29 0.18 -0.55 8.46 8.43 1impA5 SER 50 HA -0.06 0.06 0.38 -0.75 4.49 4.12 1impA5 SER 50 HB2 -0.23 0.07 0.03 -0.04 3.95 3.78 1impA5 SER 50 HB3 -0.14 -0.03 0.08 -0.04 3.93 3.80 1impA5 ASP 51 H 0.05 0.31 -1.18 -0.55 8.40 7.04 1impA5 ASP 51 HA 0.19 0.15 0.39 -0.75 4.63 4.61 1impA5 ASP 51 HB2 0.19 0.08 0.00 -0.04 2.71 2.94 1impA5 ASP 51 HB3 0.10 -0.14 -0.04 -0.04 2.70 2.58 1impA5 LEU 52 H -0.02 0.21 -0.33 -0.55 8.37 7.68 1impA5 LEU 52 HA -0.02 0.11 0.21 -0.75 4.35 3.90 1impA5 LEU 52 HB2 -0.24 0.11 0.07 -0.04 1.64 1.54 1impA5 LEU 52 HB3 -0.26 -0.01 -0.05 -0.04 1.64 1.28 1impA5 LEU 52 HG -0.14 0.02 0.11 -0.04 1.64 1.58 1impA5 LEU 52 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1impA5 LEU 52 HD23 -0.66 -0.01 0.02 -0.04 0.89 0.20 1impA5 ILE 53 H -0.01 -0.01 -1.07 -0.55 8.25 6.61 1impA5 ILE 53 HA -0.09 0.19 0.79 -0.75 4.18 4.32 1impA5 ILE 53 HB 0.13 0.07 -0.05 -0.04 1.89 2.00 1impA5 ILE 53 HG12 -0.21 0.00 -0.10 -0.04 1.49 1.15 1impA5 ILE 53 HG13 -0.25 -0.14 -0.36 -0.04 1.21 0.41 1impA5 ILE 53 HG23 -0.12 -0.01 -0.03 -0.04 0.93 0.73 1impA5 ILE 53 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.54 1impA5 TYR 54 H 0.21 0.21 -0.08 -0.55 8.29 8.08 1impA5 TYR 54 HA -0.12 0.10 0.68 -0.75 4.56 4.47 1impA5 TYR 54 HB2 -0.07 0.23 0.19 -0.04 3.06 3.36 1impA5 TYR 54 HB3 -0.20 -0.05 0.20 -0.04 2.98 2.90 1impA5 TYR 54 HD2 -0.10 -0.01 0.01 -0.04 7.15 7.00 1impA5 TYR 54 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.68 1impA5 TYR 55 H 0.08 0.12 -0.70 -0.55 8.29 7.24 1impA5 TYR 55 HA 0.01 0.08 0.49 -0.75 4.56 4.39 1impA5 TYR 55 HB2 0.04 -0.13 -0.20 -0.04 3.06 2.72 1impA5 TYR 55 HB3 0.02 -0.10 0.10 -0.04 2.98 2.96 1impA5 TYR 55 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.07 1impA5 TYR 55 HE2 0.02 -0.04 -0.00 -0.04 6.85 6.78 1impA5 PRO 56 HA 0.04 0.10 0.44 -0.51 4.44 4.51 1impA5 PRO 56 HB2 -0.00 0.03 -0.11 -0.04 2.28 2.16 1impA5 PRO 56 HB3 -0.02 0.05 0.04 -0.04 2.02 2.04 1impA5 PRO 56 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 1impA5 PRO 56 HG3 -0.06 0.06 -0.01 -0.04 2.03 1.98 1impA5 PRO 56 HD2 0.01 0.11 -0.07 -0.04 3.68 3.69 1impA5 PRO 56 HD3 -0.03 0.13 -0.24 -0.04 3.65 3.47 1impA5 LYS 57 H 0.02 0.09 0.09 -0.55 8.42 8.07 1impA5 LYS 57 HA 0.03 0.11 0.35 -0.75 4.32 4.07 1impA5 LYS 57 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 1impA5 LYS 57 HB3 0.02 -0.09 0.09 -0.04 1.79 1.76 1impA5 LYS 57 HG2 0.01 -0.18 -0.49 -0.04 1.46 0.76 1impA5 LYS 57 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.35 1impA5 LYS 57 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.62 1impA5 LYS 57 HD3 0.01 0.04 -0.15 -0.04 1.68 1.54 1impA5 LYS 57 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1impA5 LYS 57 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1impA5 GLU 58 H 0.02 0.15 0.07 -0.55 8.60 8.31 1impA5 GLU 58 HA 0.02 0.16 0.63 -0.75 4.29 4.34 1impA5 GLU 58 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 1impA5 GLU 58 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 1impA5 GLU 58 HG2 0.01 0.00 -0.08 -0.04 2.34 2.23 1impA5 GLU 58 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1impA5 GLY 59 H 0.00 0.34 0.02 -0.55 8.43 8.25 1impA5 GLY 59 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 1impA5 GLY 59 HA3 0.00 0.18 0.80 -0.51 4.01 4.49 1impA5 ASP 60 H 0.01 0.05 -0.32 -0.55 8.40 7.59 1impA5 ASP 60 HA 0.00 0.19 0.65 -0.75 4.63 4.72 1impA5 ASP 60 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.63 1impA5 ASP 60 HB3 0.01 0.04 0.14 -0.04 2.70 2.84 1impA5 ASP 61 H 0.00 0.18 0.16 -0.55 8.40 8.19 1impA5 ASP 61 HA -0.01 0.17 0.89 -0.75 4.63 4.92 1impA5 ASP 61 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.67 1impA5 ASP 61 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 1impA5 ASP 62 H -0.03 0.11 0.08 -0.55 8.40 8.02 1impA5 ASP 62 HA -0.03 0.18 0.81 -0.75 4.63 4.84 1impA5 ASP 62 HB2 -0.07 0.03 0.16 -0.04 2.71 2.79 1impA5 ASP 62 HB3 -0.05 0.09 0.10 -0.04 2.70 2.79 1impA5 SER 63 H -0.05 0.09 0.13 -0.55 8.46 8.08 1impA5 SER 63 HA -0.05 0.08 0.41 -0.75 4.49 4.18 1impA5 SER 63 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 1impA5 SER 63 HB3 -0.03 0.16 -0.53 -0.04 3.93 3.49 1impA5 PRO 64 HA -0.09 0.17 0.49 -0.51 4.44 4.50 1impA5 PRO 64 HB2 -0.07 0.06 -0.27 -0.04 2.28 1.96 1impA5 PRO 64 HB3 -0.08 0.18 0.08 -0.04 2.02 2.16 1impA5 PRO 64 HG2 -0.05 0.04 0.12 -0.04 2.03 2.10 1impA5 PRO 64 HG3 -0.06 0.10 0.15 -0.04 2.03 2.18 1impA5 PRO 64 HD2 -0.04 0.09 0.26 -0.04 3.68 3.95 1impA5 PRO 64 HD3 -0.05 0.19 0.21 -0.04 3.65 3.95 1impA5 SER 65 H -0.04 0.20 0.04 -0.55 8.46 8.11 1impA5 SER 65 HA -0.01 0.07 0.44 -0.75 4.49 4.24 1impA5 SER 65 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1impA5 SER 65 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1impA5 GLY 66 H -0.02 0.19 -0.43 -0.55 8.43 7.62 1impA5 GLY 66 HA2 0.01 0.03 0.46 -0.51 4.01 4.00 1impA5 GLY 66 HA3 -0.01 0.31 0.32 -0.51 4.01 4.12 1impA5 ILE 67 H -0.04 0.28 -0.53 -0.55 8.25 7.42 1impA5 ILE 67 HA -0.05 0.15 0.70 -0.75 4.18 4.23 1impA5 ILE 67 HB -0.14 0.14 0.13 -0.04 1.89 1.98 1impA5 ILE 67 HG12 -0.19 -0.21 -0.68 -0.04 1.49 0.38 1impA5 ILE 67 HG13 -0.10 0.04 -0.04 -0.04 1.21 1.06 1impA5 ILE 67 HG23 -0.41 -0.04 -0.13 -0.04 0.93 0.30 1impA5 ILE 67 HD13 -0.09 -0.03 0.03 -0.04 0.88 0.75 1impA5 VAL 68 H 0.02 0.35 -0.06 -0.55 8.24 8.00 1impA5 VAL 68 HA 0.36 0.04 0.54 -0.75 4.13 4.32 1impA5 VAL 68 HB 0.07 0.09 0.08 -0.04 2.12 2.32 1impA5 VAL 68 HG13 0.24 0.00 0.03 -0.04 0.97 1.20 1impA5 VAL 68 HG23 -0.00 -0.04 0.07 -0.04 0.95 0.94 1impA5 ASN 69 H 0.07 0.28 -0.38 -0.55 8.53 7.95 1impA5 ASN 69 HA 0.11 0.07 0.56 -0.75 4.76 4.74 1impA5 ASN 69 HB2 0.04 0.29 0.19 -0.04 2.88 3.36 1impA5 ASN 69 HB3 0.06 0.06 -0.02 -0.04 2.79 2.85 1impA5 ASN 69 HD21 0.08 -0.02 0.02 -0.04 7.03 7.07 1impA5 ASN 69 HD22 0.05 0.00 0.00 -0.04 7.74 7.76 1impA5 THR 70 H 0.09 0.22 -0.38 -0.55 8.28 7.65 1impA5 THR 70 HA 0.13 0.08 0.45 -0.75 4.39 4.30 1impA5 THR 70 HB 0.03 0.15 0.28 -0.04 4.32 4.73 1impA5 THR 70 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 1impA5 VAL 71 H 0.19 0.40 -0.24 -0.55 8.24 8.05 1impA5 VAL 71 HA 0.41 0.03 0.53 -0.75 4.13 4.34 1impA5 VAL 71 HB 0.36 0.12 0.16 -0.04 2.12 2.72 1impA5 VAL 71 HG13 0.54 0.04 0.01 -0.04 0.97 1.52 1impA5 VAL 71 HG23 0.15 -0.02 0.03 -0.04 0.95 1.07 1impA5 LYS 72 H 0.34 0.46 -0.22 -0.55 8.42 8.46 1impA5 LYS 72 HA 0.50 -0.06 0.34 -0.75 4.32 4.34 1impA5 LYS 72 HB2 0.25 0.30 0.28 -0.04 1.87 2.66 1impA5 LYS 72 HB3 0.19 0.08 0.03 -0.04 1.79 2.05 1impA5 LYS 72 HG2 0.36 -0.04 0.12 -0.04 1.46 1.86 1impA5 LYS 72 HG3 0.18 -0.06 0.09 -0.04 1.46 1.63 1impA5 LYS 72 HD2 0.11 0.05 -0.02 -0.04 1.69 1.79 1impA5 LYS 72 HD3 0.12 -0.00 -0.01 -0.04 1.68 1.75 1impA5 LYS 72 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 1impA5 LYS 72 HE3 0.03 0.02 0.00 -0.04 2.99 2.99 1impA5 GLN 73 H 0.22 0.28 -0.73 -0.55 8.47 7.70 1impA5 GLN 73 HA 0.11 0.09 0.65 -0.75 4.36 4.46 1impA5 GLN 73 HB2 0.16 0.13 0.13 -0.04 2.15 2.54 1impA5 GLN 73 HB3 0.11 -0.05 0.04 -0.04 2.02 2.09 1impA5 GLN 73 HG2 0.08 -0.02 0.01 -0.04 2.40 2.43 1impA5 GLN 73 HG3 0.11 0.00 -0.05 -0.04 2.39 2.42 1impA5 GLN 73 HE21 0.09 0.12 -0.03 -0.04 6.97 7.12 1impA5 GLN 73 HE22 0.07 -0.05 -0.03 -0.04 7.69 7.63 1impA5 TRP 74 H 0.38 0.35 0.03 -0.55 7.97 8.18 1impA5 TRP 74 HA 0.07 0.03 0.54 -0.75 4.62 4.50 1impA5 TRP 74 HB2 0.28 0.12 0.21 -0.04 3.23 3.79 1impA5 TRP 74 HB3 0.20 -0.04 0.29 -0.04 3.23 3.64 1impA5 TRP 74 HD1 0.04 0.02 0.08 -0.04 7.22 7.32 1impA5 TRP 74 HE1 -0.18 0.02 0.05 -0.04 10.20 10.04 1impA5 TRP 74 HE3 0.01 -0.07 -0.07 -0.04 7.59 7.42 1impA5 TRP 74 HZ2 -0.15 0.01 0.03 -0.04 7.44 7.29 1impA5 TRP 74 HZ3 -0.09 0.16 -0.02 -0.04 7.13 7.15 1impA5 TRP 74 HH2 -0.09 0.09 -0.05 -0.04 7.19 7.09 1impA5 ARG 75 H 0.33 0.60 0.02 -0.55 8.46 8.85 1impA5 ARG 75 HA -0.26 0.02 0.35 -0.75 4.34 3.70 1impA5 ARG 75 HB2 -0.03 0.13 -0.04 -0.04 1.90 1.93 1impA5 ARG 75 HB3 -0.09 -0.18 0.07 -0.04 1.80 1.57 1impA5 ARG 75 HG2 0.42 -0.00 0.10 -0.04 1.67 2.15 1impA5 ARG 75 HG3 -0.13 -0.03 -0.05 -0.04 1.67 1.41 1impA5 ARG 75 HD2 0.29 0.07 0.06 -0.04 3.22 3.61 1impA5 ARG 75 HD3 0.11 -0.00 0.11 -0.04 3.22 3.39 1impA5 ALA 76 H -0.02 0.24 -1.08 -0.55 8.40 6.99 1impA5 ALA 76 HA -0.07 0.15 0.74 -0.75 4.34 4.41 1impA5 ALA 76 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1impA5 ALA 77 H -0.19 0.35 0.04 -0.55 8.40 8.06 1impA5 ALA 77 HA -0.13 0.09 0.62 -0.75 4.34 4.17 1impA5 ALA 77 HB3 -0.20 0.02 0.17 -0.04 1.41 1.36 1impA5 ASN 78 H -0.68 0.61 0.16 -0.55 8.53 8.07 1impA5 ASN 78 HA -0.41 0.09 0.45 -0.75 4.76 4.14 1impA5 ASN 78 HB2 -1.52 -0.01 0.01 -0.04 2.88 1.32 1impA5 ASN 78 HB3 -0.83 0.01 0.05 -0.04 2.79 1.98 1impA5 ASN 78 HD21 -0.11 -0.04 0.01 -0.04 7.03 6.85 1impA5 ASN 78 HD22 -0.35 0.03 0.03 -0.04 7.74 7.41 1impA5 GLY 79 H -0.26 0.00 -1.33 -0.55 8.43 6.29 1impA5 GLY 79 HA2 -0.13 0.07 0.27 -0.51 4.01 3.71 1impA5 GLY 79 HA3 -0.13 -0.03 0.29 -0.51 4.01 3.63 1impA5 LYS 80 H -0.22 0.22 -0.17 -0.55 8.42 7.69 1impA5 LYS 80 HA -0.11 0.18 0.48 -0.75 4.32 4.11 1impA5 LYS 80 HB2 -0.10 -0.13 0.15 -0.04 1.87 1.76 1impA5 LYS 80 HB3 -0.05 -0.17 0.22 -0.04 1.79 1.75 1impA5 LYS 80 HG2 -0.56 -0.09 -0.11 -0.04 1.46 0.65 1impA5 LYS 80 HG3 0.14 0.07 -0.01 -0.04 1.46 1.62 1impA5 LYS 80 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.55 1impA5 LYS 80 HD3 -0.19 0.29 -0.27 -0.04 1.68 1.46 1impA5 LYS 80 HE2 -0.22 0.07 -0.01 -0.04 2.99 2.79 1impA5 LYS 80 HE3 -0.43 -0.06 -0.04 -0.04 2.99 2.43 1impA5 SER 81 H -0.08 0.08 0.15 -0.55 8.46 8.07 1impA5 SER 81 HA -0.06 0.20 0.65 -0.75 4.49 4.53 1impA5 SER 81 HB2 -0.06 -0.06 0.14 -0.04 3.95 3.94 1impA5 SER 81 HB3 -0.08 0.03 0.04 -0.04 3.93 3.87 1impA5 GLY 82 H -0.15 -0.11 -0.22 -0.55 8.43 7.40 1impA5 GLY 82 HA2 -0.35 -0.10 0.23 -0.51 4.01 3.28 1impA5 GLY 82 HA3 -0.09 0.12 0.25 -0.51 4.01 3.78 1impA5 PHE 83 H 0.00 -0.03 0.09 -0.55 8.34 7.85 1impA5 PHE 83 HA -0.02 0.40 0.40 -0.75 4.62 4.64 1impA5 PHE 83 HB2 0.04 -0.04 0.05 -0.04 3.15 3.16 1impA5 PHE 83 HB3 0.06 -0.14 0.18 -0.04 3.06 3.12 1impA5 PHE 83 HD2 0.03 0.16 -0.07 -0.04 7.28 7.36 1impA5 PHE 83 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1impA5 PHE 83 HZ 0.19 -0.01 -0.00 -0.04 7.32 7.45 1impA5 LYS 84 H 0.22 0.21 -0.22 -0.55 8.42 8.08 1impA5 LYS 84 HA 0.05 0.21 0.52 -0.75 4.32 4.35 1impA5 LYS 84 HB2 0.06 0.04 -0.29 -0.04 1.87 1.64 1impA5 LYS 84 HB3 0.07 -0.10 0.06 -0.04 1.79 1.77 1impA5 LYS 84 HG2 0.02 -0.17 0.14 -0.04 1.46 1.41 1impA5 LYS 84 HG3 0.02 0.14 0.13 -0.04 1.46 1.70 1impA5 LYS 84 HD2 -0.01 -0.06 0.07 -0.04 1.69 1.64 1impA5 LYS 84 HD3 -0.02 0.05 0.13 -0.04 1.68 1.80 1impA5 LYS 84 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1impA5 LYS 84 HE3 0.02 -0.05 0.08 -0.04 2.99 2.99 1impA5 GLN 85 H 0.05 0.19 0.14 -0.55 8.47 8.30 1impA5 GLN 85 HA 0.05 0.21 0.91 -0.75 4.36 4.78 1impA5 GLN 85 HB2 0.03 0.07 -0.03 -0.04 2.15 2.18 1impA5 GLN 85 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1impA5 GLN 85 HG2 0.03 -0.23 0.13 -0.04 2.40 2.29 1impA5 GLN 85 HG3 0.03 0.08 0.03 -0.04 2.39 2.49 1impA5 GLN 85 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 1impA5 GLN 85 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1impA5 GLY 86 H 0.03 0.21 0.06 -0.55 8.43 8.19 1impA5 GLY 86 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 1impA5 GLY 86 HA3 0.03 0.13 0.20 -0.51 4.01 3.86