============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 -31.920 -2.089 -57.272 -99.200 -91.000 HIS 6 0.900 -26.085 2.579 -59.885 -99.200 -91.000 HIS 7 0.900 -27.441 -0.256 -66.083 -99.200 -91.000 HIS 8 0.900 -21.862 -6.010 -64.860 -99.200 -91.000 HIS 9 0.900 -29.316 -7.504 -61.412 -99.200 -91.000 HIS 10 0.900 -23.620 -9.142 -57.581 -99.200 -91.000 HIS 21 0.900 -27.404 -26.076 -39.965 -99.200 -91.000 PHE 23 1.000 -19.113 -25.776 -39.406 -99.200 -91.000 PHE 26 1.000 -18.935 -18.011 -46.252 -99.200 -91.000 TYR 43 0.840 1.450 -8.243 -15.478 -99.200 -91.000 HIS 45 0.900 -4.887 -3.725 -12.372 -99.200 -91.000 TYR 67 0.840 4.233 -9.943 -0.519 -99.200 -91.000 PHE 76 1.000 3.578 3.591 1.286 -99.200 -91.000 PHE 80 1.000 6.958 5.737 0.237 -99.200 -91.000 HIS 89 0.900 -12.455 -3.363 -2.740 -99.200 -91.000 TYR 92 0.840 -10.197 -3.874 -5.991 -99.200 -91.000 PHE 109 1.000 7.056 0.152 1.142 -99.200 -91.000 HIS 124 0.900 -3.965 -0.472 -14.041 -99.200 -91.000 PHE 126 1.000 -8.701 9.675 -8.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2if1A5 MET 1 HA 0.01 -0.06 0.19 -0.75 4.52 3.90 2if1A5 MET 1 HB2 0.02 0.04 0.05 -0.04 2.15 2.22 2if1A5 MET 1 HB3 0.02 -0.03 -0.02 -0.04 2.03 1.95 2if1A5 MET 1 HG2 0.03 -0.17 -0.07 -0.04 2.63 2.37 2if1A5 MET 1 HG3 0.02 0.03 0.00 -0.04 2.56 2.57 2if1A5 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2if1A5 ARG 2 H 0.01 0.13 -0.03 -0.55 8.46 8.01 2if1A5 ARG 2 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2if1A5 ARG 2 HB2 -0.01 0.02 0.13 -0.04 1.90 1.99 2if1A5 ARG 2 HB3 -0.02 0.01 0.18 -0.04 1.80 1.93 2if1A5 ARG 2 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2if1A5 ARG 2 HG3 -0.00 0.10 -0.24 -0.04 1.67 1.49 2if1A5 ARG 2 HD2 0.00 0.02 -0.13 -0.04 3.22 3.07 2if1A5 ARG 2 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2if1A5 GLY 3 H 0.02 0.09 -0.36 -0.55 8.43 7.63 2if1A5 GLY 3 HA2 0.08 -0.04 0.33 -0.51 4.01 3.87 2if1A5 GLY 3 HA3 -0.10 0.19 0.56 -0.51 4.01 4.14 2if1A5 SER 4 H 0.16 0.13 0.02 -0.55 8.46 8.22 2if1A5 SER 4 HA 0.04 0.22 0.77 -0.75 4.49 4.77 2if1A5 SER 4 HB2 0.09 0.01 0.20 -0.04 3.95 4.22 2if1A5 SER 4 HB3 0.06 0.03 0.04 -0.04 3.93 4.01 2if1A5 HIS 5 H -0.15 0.44 -0.31 -0.55 8.41 7.85 2if1A5 HIS 5 HA 0.09 0.04 0.42 -0.75 4.63 4.42 2if1A5 HIS 5 HB2 0.17 -0.01 -0.05 -0.04 3.26 3.33 2if1A5 HIS 5 HB3 0.04 0.18 -0.14 -0.04 3.20 3.24 2if1A5 HIS 5 HD2 -0.02 0.04 -0.24 -0.04 6.97 6.71 2if1A5 HIS 5 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 2if1A5 HIS 6 H 0.20 0.05 0.09 -0.55 8.41 8.21 2if1A5 HIS 6 HA -0.09 0.22 0.79 -0.75 4.63 4.80 2if1A5 HIS 6 HB2 -0.00 -0.01 -0.16 -0.04 3.26 3.05 2if1A5 HIS 6 HB3 0.06 -0.06 0.02 -0.04 3.20 3.17 2if1A5 HIS 6 HD2 -0.05 -0.01 0.06 -0.04 6.97 6.92 2if1A5 HIS 6 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2if1A5 HIS 7 H 0.21 0.01 0.15 -0.55 8.41 8.24 2if1A5 HIS 7 HA 0.00 0.15 0.53 -0.75 4.63 4.55 2if1A5 HIS 7 HB2 0.05 -0.06 -0.19 -0.04 3.26 3.03 2if1A5 HIS 7 HB3 0.05 0.00 -0.04 -0.04 3.20 3.17 2if1A5 HIS 7 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.87 2if1A5 HIS 7 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.71 2if1A5 HIS 8 H 0.24 0.05 0.18 -0.55 8.41 8.33 2if1A5 HIS 8 HA -0.01 0.13 0.63 -0.75 4.63 4.62 2if1A5 HIS 8 HB2 0.01 -0.05 0.15 -0.04 3.26 3.34 2if1A5 HIS 8 HB3 -0.05 0.06 -0.05 -0.04 3.20 3.12 2if1A5 HIS 8 HD2 0.01 0.08 0.02 -0.04 6.97 7.03 2if1A5 HIS 8 HE1 -0.02 0.01 0.00 -0.04 7.75 7.69 2if1A5 HIS 9 H -0.06 0.19 0.24 -0.55 8.41 8.23 2if1A5 HIS 9 HA -0.20 0.20 0.93 -0.75 4.63 4.80 2if1A5 HIS 9 HB2 -0.06 0.03 0.10 -0.04 3.26 3.29 2if1A5 HIS 9 HB3 -0.02 -0.07 0.03 -0.04 3.20 3.10 2if1A5 HIS 9 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2if1A5 HIS 9 HE1 0.04 -0.05 -0.10 -0.04 7.75 7.59 2if1A5 HIS 10 H 0.03 0.17 0.05 -0.55 8.41 8.12 2if1A5 HIS 10 HA 0.06 0.12 0.49 -0.75 4.63 4.54 2if1A5 HIS 10 HB2 0.03 -0.00 0.19 -0.04 3.26 3.44 2if1A5 HIS 10 HB3 0.08 0.12 -0.03 -0.04 3.20 3.33 2if1A5 HIS 10 HD2 0.06 0.01 -0.10 -0.04 6.97 6.89 2if1A5 HIS 10 HE1 0.02 0.05 -0.04 -0.04 7.75 7.74 2if1A5 THR 11 H 0.09 0.16 0.00 -0.55 8.28 7.99 2if1A5 THR 11 HA 0.04 0.23 0.97 -0.75 4.39 4.88 2if1A5 THR 11 HB -0.01 0.03 0.06 -0.04 4.32 4.37 2if1A5 THR 11 HG23 0.01 0.02 -0.03 -0.04 1.22 1.19 2if1A5 ASP 12 H 0.02 0.24 0.02 -0.55 8.40 8.14 2if1A5 ASP 12 HA 0.02 0.26 0.86 -0.75 4.63 5.02 2if1A5 ASP 12 HB2 0.02 -0.03 0.09 -0.04 2.71 2.74 2if1A5 ASP 12 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2if1A5 PRO 13 HA 0.01 0.11 0.35 -0.51 4.44 4.40 2if1A5 PRO 13 HB2 0.01 0.03 -0.01 -0.04 2.28 2.28 2if1A5 PRO 13 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2if1A5 PRO 13 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2if1A5 PRO 13 HG3 0.01 0.08 0.09 -0.04 2.03 2.18 2if1A5 PRO 13 HD2 0.01 0.07 0.22 -0.04 3.68 3.95 2if1A5 PRO 13 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 2if1A5 MET 14 H 0.01 0.09 -0.32 -0.55 8.47 7.71 2if1A5 MET 14 HA 0.01 0.10 0.29 -0.75 4.52 4.16 2if1A5 MET 14 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 2if1A5 MET 14 HB3 0.01 0.06 -0.02 -0.04 2.03 2.05 2if1A5 MET 14 HG2 0.01 0.02 -0.00 -0.04 2.63 2.62 2if1A5 MET 14 HG3 0.01 -0.03 0.01 -0.04 2.56 2.51 2if1A5 MET 14 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2if1A5 SER 15 H 0.01 0.35 -0.48 -0.55 8.46 7.79 2if1A5 SER 15 HA 0.01 0.09 0.48 -0.75 4.49 4.32 2if1A5 SER 15 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2if1A5 SER 15 HB3 -0.00 -0.10 0.11 -0.04 3.93 3.90 2if1A5 ALA 16 H 0.01 0.31 -0.32 -0.55 8.40 7.85 2if1A5 ALA 16 HA 0.03 0.11 0.61 -0.75 4.34 4.33 2if1A5 ALA 16 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2if1A5 ILE 17 H 0.03 0.45 -0.68 -0.55 8.25 7.51 2if1A5 ILE 17 HA 0.02 0.11 0.94 -0.75 4.18 4.50 2if1A5 ILE 17 HB 0.03 0.08 0.12 -0.04 1.89 2.08 2if1A5 ILE 17 HG12 0.02 -0.00 -0.17 -0.04 1.49 1.29 2if1A5 ILE 17 HG13 0.02 0.04 -0.35 -0.04 1.21 0.88 2if1A5 ILE 17 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2if1A5 ILE 17 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 2if1A5 GLN 18 H 0.03 0.19 0.06 -0.55 8.47 8.21 2if1A5 GLN 18 HA 0.04 -0.01 0.30 -0.75 4.36 3.95 2if1A5 GLN 18 HB2 0.03 -0.05 -0.19 -0.04 2.15 1.90 2if1A5 GLN 18 HB3 0.06 0.21 0.21 -0.04 2.02 2.45 2if1A5 GLN 18 HG2 0.09 0.01 0.17 -0.04 2.40 2.63 2if1A5 GLN 18 HG3 0.02 -0.03 0.07 -0.04 2.39 2.41 2if1A5 GLN 18 HE21 0.09 0.05 0.09 -0.04 6.97 7.15 2if1A5 GLN 18 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 2if1A5 ASN 19 H 0.05 0.07 -0.39 -0.55 8.53 7.72 2if1A5 ASN 19 HA 0.09 0.26 0.78 -0.75 4.76 5.14 2if1A5 ASN 19 HB2 0.07 0.08 -0.03 -0.04 2.88 2.96 2if1A5 ASN 19 HB3 0.07 -0.04 0.09 -0.04 2.79 2.87 2if1A5 ASN 19 HD21 0.12 -0.05 0.12 -0.04 7.03 7.19 2if1A5 ASN 19 HD22 0.33 -0.02 0.02 -0.04 7.74 8.04 2if1A5 LEU 20 H 0.08 0.11 -0.49 -0.55 8.37 7.53 2if1A5 LEU 20 HA 0.06 0.20 0.73 -0.75 4.35 4.59 2if1A5 LEU 20 HB2 0.05 -0.08 -0.16 -0.04 1.64 1.41 2if1A5 LEU 20 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 2if1A5 LEU 20 HG 0.04 -0.00 0.10 -0.04 1.64 1.74 2if1A5 LEU 20 HD13 0.04 0.08 0.00 -0.04 0.93 1.01 2if1A5 LEU 20 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 2if1A5 HIS 21 H 0.13 0.23 -0.11 -0.55 8.41 8.11 2if1A5 HIS 21 HA 0.02 0.19 0.86 -0.75 4.63 4.94 2if1A5 HIS 21 HB2 0.02 -0.09 -0.07 -0.04 3.26 3.08 2if1A5 HIS 21 HB3 0.04 0.16 0.07 -0.04 3.20 3.42 2if1A5 HIS 21 HD2 0.01 0.03 0.05 -0.04 6.97 7.02 2if1A5 HIS 21 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2if1A5 SER 22 H 0.03 -0.02 -0.16 -0.55 8.46 7.76 2if1A5 SER 22 HA -0.03 0.02 0.22 -0.75 4.49 3.95 2if1A5 SER 22 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.93 2if1A5 SER 22 HB3 -0.04 -0.03 -0.18 -0.04 3.93 3.64 2if1A5 PHE 23 H -0.00 0.07 0.13 -0.55 8.34 7.99 2if1A5 PHE 23 HA -0.12 -0.01 0.46 -0.75 4.62 4.19 2if1A5 PHE 23 HB2 -0.15 -0.05 -0.01 -0.04 3.15 2.91 2if1A5 PHE 23 HB3 -0.15 0.28 0.07 -0.04 3.06 3.22 2if1A5 PHE 23 HD2 -0.07 0.03 0.04 -0.04 7.28 7.24 2if1A5 PHE 23 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 2if1A5 PHE 23 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 2if1A5 ASP 24 H -0.41 0.30 0.13 -0.55 8.40 7.87 2if1A5 ASP 24 HA -0.62 0.12 0.37 -0.75 4.63 3.75 2if1A5 ASP 24 HB2 -0.53 -0.04 -0.53 -0.04 2.71 1.56 2if1A5 ASP 24 HB3 -1.43 -0.19 -0.10 -0.04 2.70 0.94 2if1A5 PRO 25 HA -0.16 0.07 0.35 -0.51 4.44 4.18 2if1A5 PRO 25 HB2 0.17 0.04 -0.02 -0.04 2.28 2.43 2if1A5 PRO 25 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2if1A5 PRO 25 HG2 0.01 0.06 0.07 -0.04 2.03 2.14 2if1A5 PRO 25 HG3 -0.12 0.04 0.08 -0.04 2.03 1.99 2if1A5 PRO 25 HD2 -0.55 0.14 0.17 -0.04 3.68 3.40 2if1A5 PRO 25 HD3 -0.37 0.17 0.17 -0.04 3.65 3.58 2if1A5 PHE 26 H -0.97 0.08 -0.62 -0.55 8.34 6.27 2if1A5 PHE 26 HA -0.04 0.20 0.84 -0.75 4.62 4.87 2if1A5 PHE 26 HB2 -0.03 0.02 0.19 -0.04 3.15 3.29 2if1A5 PHE 26 HB3 -0.03 0.02 0.01 -0.04 3.06 3.01 2if1A5 PHE 26 HD2 -0.03 -0.01 -0.06 -0.04 7.28 7.13 2if1A5 PHE 26 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.33 2if1A5 PHE 26 HZ -0.02 0.05 0.00 -0.04 7.32 7.31 2if1A5 ALA 27 H -0.13 0.33 -0.46 -0.55 8.40 7.59 2if1A5 ALA 27 HA -0.02 0.07 0.40 -0.75 4.34 4.04 2if1A5 ALA 27 HB3 -0.11 0.01 -0.06 -0.04 1.41 1.22 2if1A5 ASP 28 H -0.03 0.24 0.14 -0.55 8.40 8.21 2if1A5 ASP 28 HA -0.03 0.13 0.72 -0.75 4.63 4.69 2if1A5 ASP 28 HB2 -0.07 -0.01 -0.12 -0.04 2.71 2.47 2if1A5 ASP 28 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2if1A5 ALA 29 H -0.01 0.26 0.22 -0.55 8.40 8.32 2if1A5 ALA 29 HA -0.00 0.14 0.66 -0.75 4.34 4.39 2if1A5 ALA 29 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 2if1A5 SER 30 H -0.00 0.30 0.22 -0.55 8.46 8.43 2if1A5 SER 30 HA 0.00 0.08 0.39 -0.75 4.49 4.21 2if1A5 SER 30 HB2 -0.00 0.08 -0.43 -0.04 3.95 3.56 2if1A5 SER 30 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2if1A5 LYS 31 H 0.00 0.21 0.07 -0.55 8.42 8.14 2if1A5 LYS 31 HA 0.00 0.10 0.68 -0.75 4.32 4.35 2if1A5 LYS 31 HB2 0.00 0.01 -0.01 -0.04 1.87 1.84 2if1A5 LYS 31 HB3 0.00 0.11 -0.05 -0.04 1.79 1.81 2if1A5 LYS 31 HG2 0.00 -0.08 -0.10 -0.04 1.46 1.25 2if1A5 LYS 31 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 2if1A5 LYS 31 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 2if1A5 LYS 31 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2if1A5 LYS 31 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2if1A5 LYS 31 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2if1A5 GLY 32 H 0.01 0.15 0.11 -0.55 8.43 8.15 2if1A5 GLY 32 HA2 0.01 0.06 0.30 -0.51 4.01 3.88 2if1A5 GLY 32 HA3 0.00 0.06 0.55 -0.51 4.01 4.11 2if1A5 ASP 33 H 0.00 0.14 -0.05 -0.55 8.40 7.95 2if1A5 ASP 33 HA 0.00 0.02 0.38 -0.75 4.63 4.28 2if1A5 ASP 33 HB2 0.01 0.07 -0.42 -0.04 2.71 2.33 2if1A5 ASP 33 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2if1A5 ASP 34 H 0.00 0.13 0.07 -0.55 8.40 8.05 2if1A5 ASP 34 HA 0.00 0.02 0.36 -0.75 4.63 4.26 2if1A5 ASP 34 HB2 0.00 -0.04 -0.14 -0.04 2.71 2.49 2if1A5 ASP 34 HB3 0.00 0.18 0.25 -0.04 2.70 3.09 2if1A5 LEU 35 H 0.00 0.07 0.05 -0.55 8.37 7.95 2if1A5 LEU 35 HA -0.00 0.09 0.57 -0.75 4.35 4.25 2if1A5 LEU 35 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.69 2if1A5 LEU 35 HB3 -0.01 0.09 -0.03 -0.04 1.64 1.65 2if1A5 LEU 35 HG -0.00 0.05 0.01 -0.04 1.64 1.65 2if1A5 LEU 35 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 2if1A5 LEU 35 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2if1A5 LEU 36 H -0.00 0.14 0.19 -0.55 8.37 8.15 2if1A5 LEU 36 HA -0.00 0.15 0.49 -0.75 4.35 4.24 2if1A5 LEU 36 HB2 -0.01 -0.10 -0.06 -0.04 1.64 1.44 2if1A5 LEU 36 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.61 2if1A5 LEU 36 HG 0.00 0.10 0.12 -0.04 1.64 1.82 2if1A5 LEU 36 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2if1A5 LEU 36 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2if1A5 PRO 37 HA -0.01 0.13 0.43 -0.51 4.44 4.48 2if1A5 PRO 37 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 2if1A5 PRO 37 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2if1A5 PRO 37 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2if1A5 PRO 37 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 2if1A5 PRO 37 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 2if1A5 PRO 37 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 2if1A5 ALA 38 H -0.01 0.14 -0.25 -0.55 8.40 7.73 2if1A5 ALA 38 HA -0.03 0.16 0.81 -0.75 4.34 4.52 2if1A5 ALA 38 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2if1A5 GLY 39 H -0.04 0.30 -0.15 -0.55 8.43 8.00 2if1A5 GLY 39 HA2 -0.02 0.25 0.88 -0.51 4.01 4.61 2if1A5 GLY 39 HA3 -0.02 0.06 0.32 -0.51 4.01 3.85 2if1A5 THR 40 H -0.10 0.01 -0.04 -0.55 8.28 7.60 2if1A5 THR 40 HA -0.32 0.31 0.90 -0.75 4.39 4.53 2if1A5 THR 40 HB -0.33 -0.04 0.06 -0.04 4.32 3.97 2if1A5 THR 40 HG23 -0.12 0.03 -0.03 -0.04 1.22 1.06 2if1A5 GLU 41 H -0.12 -0.01 -0.05 -0.55 8.60 7.86 2if1A5 GLU 41 HA -0.02 0.05 0.22 -0.75 4.29 3.78 2if1A5 GLU 41 HB2 0.07 0.10 -0.64 -0.04 2.09 1.57 2if1A5 GLU 41 HB3 0.26 0.01 -0.02 -0.04 1.99 2.20 2if1A5 GLU 41 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 2if1A5 GLU 41 HG3 0.12 0.03 -0.13 -0.04 2.34 2.32 2if1A5 ASP 42 H -0.19 -0.12 -0.60 -0.55 8.40 6.94 2if1A5 ASP 42 HA -0.07 0.00 0.27 -0.75 4.63 4.08 2if1A5 ASP 42 HB2 -0.02 -0.13 -0.22 -0.04 2.71 2.31 2if1A5 ASP 42 HB3 0.02 0.09 0.19 -0.04 2.70 2.95 2if1A5 TYR 43 H -0.23 0.06 -0.14 -0.55 8.29 7.43 2if1A5 TYR 43 HA 0.04 -0.04 0.38 -0.75 4.56 4.19 2if1A5 TYR 43 HB2 0.10 -0.09 0.01 -0.04 3.06 3.04 2if1A5 TYR 43 HB3 0.06 0.08 0.04 -0.04 2.98 3.12 2if1A5 TYR 43 HD2 0.06 -0.10 -0.11 -0.04 7.15 6.95 2if1A5 TYR 43 HE2 0.03 -0.13 -0.08 -0.04 6.85 6.63 2if1A5 ILE 44 H 0.15 0.84 0.34 -0.55 8.25 9.03 2if1A5 ILE 44 HA 0.09 0.37 1.18 -0.75 4.18 5.07 2if1A5 ILE 44 HB 0.06 -0.11 0.13 -0.04 1.89 1.93 2if1A5 ILE 44 HG12 0.10 -0.02 -0.10 -0.04 1.49 1.42 2if1A5 ILE 44 HG13 0.08 -0.16 -0.06 -0.04 1.21 1.03 2if1A5 ILE 44 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 2if1A5 ILE 44 HD13 0.04 0.08 -0.29 -0.04 0.88 0.67 2if1A5 HIS 45 H 0.18 0.23 0.07 -0.55 8.41 8.35 2if1A5 HIS 45 HA 0.12 0.13 0.58 -0.75 4.63 4.72 2if1A5 HIS 45 HB2 -0.06 0.03 0.11 -0.04 3.26 3.30 2if1A5 HIS 45 HB3 -0.17 0.02 -0.05 -0.04 3.20 2.95 2if1A5 HIS 45 HD2 -0.40 -0.02 -0.11 -0.04 6.97 6.39 2if1A5 HIS 45 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.61 2if1A5 ILE 46 H 0.05 0.44 0.43 -0.55 8.25 8.62 2if1A5 ILE 46 HA -0.02 0.28 1.02 -0.75 4.18 4.70 2if1A5 ILE 46 HB 0.00 -0.48 0.46 -0.04 1.89 1.83 2if1A5 ILE 46 HG12 -0.02 0.38 -0.08 -0.04 1.49 1.72 2if1A5 ILE 46 HG13 -0.03 -0.07 0.02 -0.04 1.21 1.08 2if1A5 ILE 46 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 2if1A5 ILE 46 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2if1A5 ARG 47 H 0.04 -0.23 0.14 -0.55 8.46 7.86 2if1A5 ARG 47 HA 0.07 0.26 0.49 -0.75 4.34 4.41 2if1A5 ARG 47 HB2 -0.03 -0.04 -0.37 -0.04 1.90 1.42 2if1A5 ARG 47 HB3 -0.11 0.09 0.34 -0.04 1.80 2.08 2if1A5 ARG 47 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.54 2if1A5 ARG 47 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 2if1A5 ARG 47 HD2 0.07 -0.00 0.02 -0.04 3.22 3.27 2if1A5 ARG 47 HD3 0.08 -0.05 0.04 -0.04 3.22 3.25 2if1A5 ILE 48 H 0.08 0.10 0.26 -0.55 8.25 8.14 2if1A5 ILE 48 HA -0.08 0.17 0.73 -0.75 4.18 4.25 2if1A5 ILE 48 HB 0.18 -0.13 0.17 -0.04 1.89 2.07 2if1A5 ILE 48 HG12 -0.04 0.04 0.04 -0.04 1.49 1.49 2if1A5 ILE 48 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 2if1A5 ILE 48 HG23 -0.44 -0.04 -0.21 -0.04 0.93 0.20 2if1A5 ILE 48 HD13 0.07 -0.05 0.03 -0.04 0.88 0.89 2if1A5 GLN 49 H -0.22 0.00 -0.12 -0.55 8.47 7.58 2if1A5 GLN 49 HA -0.35 0.19 0.82 -0.75 4.36 4.26 2if1A5 GLN 49 HB2 -0.10 0.02 -0.01 -0.04 2.15 2.02 2if1A5 GLN 49 HB3 -0.09 0.09 -0.18 -0.04 2.02 1.80 2if1A5 GLN 49 HG2 -0.12 -0.12 0.22 -0.04 2.40 2.33 2if1A5 GLN 49 HG3 -0.09 -0.02 0.12 -0.04 2.39 2.36 2if1A5 GLN 49 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.85 2if1A5 GLN 49 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.56 2if1A5 GLN 50 H -0.92 0.26 -0.05 -0.55 8.47 7.22 2if1A5 GLN 50 HA -0.19 0.23 0.48 -0.75 4.36 4.13 2if1A5 GLN 50 HB2 -0.82 0.01 -0.07 -0.04 2.15 1.23 2if1A5 GLN 50 HB3 -0.02 0.05 -0.03 -0.04 2.02 1.97 2if1A5 GLN 50 HG2 -0.02 -0.31 -0.48 -0.04 2.40 1.55 2if1A5 GLN 50 HG3 -0.10 -0.04 -0.34 -0.04 2.39 1.87 2if1A5 GLN 50 HE21 0.03 -0.12 -0.14 -0.04 6.97 6.70 2if1A5 GLN 50 HE22 0.12 0.11 -0.10 -0.04 7.69 7.78 2if1A5 ARG 51 H -0.07 0.45 0.01 -0.55 8.46 8.29 2if1A5 ARG 51 HA -0.02 0.14 0.34 -0.75 4.34 4.05 2if1A5 ARG 51 HB2 -0.02 -0.05 0.25 -0.04 1.90 2.04 2if1A5 ARG 51 HB3 -0.00 0.06 0.10 -0.04 1.80 1.91 2if1A5 ARG 51 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 2if1A5 ARG 51 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 2if1A5 ARG 51 HD2 -0.04 0.12 0.11 -0.04 3.22 3.37 2if1A5 ARG 51 HD3 -0.02 -0.00 0.07 -0.04 3.22 3.23 2if1A5 ASN 52 H 0.00 0.03 0.06 -0.55 8.53 8.07 2if1A5 ASN 52 HA 0.03 0.29 0.68 -0.75 4.76 5.00 2if1A5 ASN 52 HB2 0.01 -0.07 0.08 -0.04 2.88 2.86 2if1A5 ASN 52 HB3 0.02 0.09 0.16 -0.04 2.79 3.03 2if1A5 ASN 52 HD21 0.00 -0.10 0.07 -0.04 7.03 6.97 2if1A5 ASN 52 HD22 0.00 0.08 0.02 -0.04 7.74 7.79 2if1A5 GLY 53 H 0.04 0.15 -1.00 -0.55 8.43 7.07 2if1A5 GLY 53 HA2 0.16 0.04 0.15 -0.51 4.01 3.85 2if1A5 GLY 53 HA3 0.08 0.21 0.49 -0.51 4.01 4.29 2if1A5 ARG 54 H 0.02 -0.25 -0.27 -0.55 8.46 7.40 2if1A5 ARG 54 HA 0.03 0.21 0.68 -0.75 4.34 4.51 2if1A5 ARG 54 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 2if1A5 ARG 54 HB3 0.02 0.18 -0.21 -0.04 1.80 1.76 2if1A5 ARG 54 HG2 0.02 0.15 -0.16 -0.04 1.67 1.64 2if1A5 ARG 54 HG3 0.01 -0.39 -0.05 -0.04 1.67 1.20 2if1A5 ARG 54 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2if1A5 ARG 54 HD3 0.00 -0.02 -0.19 -0.04 3.22 2.98 2if1A5 LYS 55 H -0.01 -0.10 0.04 -0.55 8.42 7.80 2if1A5 LYS 55 HA -0.01 0.23 0.62 -0.75 4.32 4.41 2if1A5 LYS 55 HB2 -0.02 -0.21 0.29 -0.04 1.87 1.88 2if1A5 LYS 55 HB3 -0.02 0.15 0.21 -0.04 1.79 2.09 2if1A5 LYS 55 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 2if1A5 LYS 55 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 2if1A5 LYS 55 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 2if1A5 LYS 55 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2if1A5 LYS 55 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 2if1A5 LYS 55 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 2if1A5 THR 56 H -0.03 0.60 -0.15 -0.55 8.28 8.15 2if1A5 THR 56 HA -0.16 0.09 0.19 -0.75 4.39 3.76 2if1A5 THR 56 HB -0.04 -0.15 -0.23 -0.04 4.32 3.85 2if1A5 THR 56 HG23 -0.12 -0.00 -0.26 -0.04 1.22 0.80 2if1A5 LEU 57 H -0.14 -0.14 -0.02 -0.55 8.37 7.52 2if1A5 LEU 57 HA -0.06 0.35 0.85 -0.75 4.35 4.74 2if1A5 LEU 57 HB2 -0.07 0.07 0.07 -0.04 1.64 1.66 2if1A5 LEU 57 HB3 -0.06 -0.02 0.17 -0.04 1.64 1.69 2if1A5 LEU 57 HG -0.04 0.17 0.02 -0.04 1.64 1.75 2if1A5 LEU 57 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2if1A5 LEU 57 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 2if1A5 THR 58 H -0.07 0.27 0.03 -0.55 8.28 7.96 2if1A5 THR 58 HA -0.07 -0.02 0.47 -0.75 4.39 4.02 2if1A5 THR 58 HB -0.09 0.05 -0.00 -0.04 4.32 4.24 2if1A5 THR 58 HG23 -0.07 -0.01 -0.29 -0.04 1.22 0.81 2if1A5 THR 59 H -0.07 0.44 0.21 -0.55 8.28 8.31 2if1A5 THR 59 HA -0.07 0.41 1.05 -0.75 4.39 5.03 2if1A5 THR 59 HB -0.08 -0.01 -0.12 -0.04 4.32 4.07 2if1A5 THR 59 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.97 2if1A5 VAL 60 H -0.05 0.27 0.21 -0.55 8.24 8.12 2if1A5 VAL 60 HA -0.03 0.35 1.12 -0.75 4.13 4.81 2if1A5 VAL 60 HB -0.02 -0.15 0.20 -0.04 2.12 2.10 2if1A5 VAL 60 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 2if1A5 VAL 60 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 2if1A5 GLN 61 H -0.02 1.19 0.36 -0.55 8.47 9.45 2if1A5 GLN 61 HA 0.02 0.22 0.96 -0.75 4.36 4.80 2if1A5 GLN 61 HB2 -0.03 -0.03 -0.01 -0.04 2.15 2.04 2if1A5 GLN 61 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 2if1A5 GLN 61 HG2 -0.25 -0.09 -0.21 -0.04 2.40 1.81 2if1A5 GLN 61 HG3 -0.13 0.18 -0.00 -0.04 2.39 2.40 2if1A5 GLN 61 HE21 -0.21 0.03 -0.04 -0.04 6.97 6.70 2if1A5 GLN 61 HE22 -0.52 0.01 -0.08 -0.04 7.69 7.07 2if1A5 GLY 62 H 0.01 0.38 0.16 -0.55 8.43 8.44 2if1A5 GLY 62 HA2 0.00 0.03 0.41 -0.51 4.01 3.94 2if1A5 GLY 62 HA3 0.03 0.25 0.98 -0.51 4.01 4.76 2if1A5 ILE 63 H -0.03 0.05 -0.39 -0.55 8.25 7.33 2if1A5 ILE 63 HA -0.22 0.01 0.28 -0.75 4.18 3.50 2if1A5 ILE 63 HB -0.09 0.06 -0.04 -0.04 1.89 1.78 2if1A5 ILE 63 HG12 0.01 0.03 -0.16 -0.04 1.49 1.33 2if1A5 ILE 63 HG13 0.08 -0.06 -0.08 -0.04 1.21 1.10 2if1A5 ILE 63 HG23 -0.44 -0.05 -0.07 -0.04 0.93 0.33 2if1A5 ILE 63 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 2if1A5 ALA 64 H -1.18 0.08 0.16 -0.55 8.40 6.91 2if1A5 ALA 64 HA -0.20 0.23 0.72 -0.75 4.34 4.32 2if1A5 ALA 64 HB3 -0.27 -0.01 0.12 -0.04 1.41 1.20 2if1A5 ASP 65 H -0.08 0.23 0.18 -0.55 8.40 8.18 2if1A5 ASP 65 HA -0.03 0.09 0.39 -0.75 4.63 4.33 2if1A5 ASP 65 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 2if1A5 ASP 65 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 2if1A5 ASP 66 H 0.01 -0.01 -0.30 -0.55 8.40 7.56 2if1A5 ASP 66 HA 0.07 0.10 0.45 -0.75 4.63 4.49 2if1A5 ASP 66 HB2 0.11 -0.06 0.06 -0.04 2.71 2.77 2if1A5 ASP 66 HB3 0.13 0.04 -0.04 -0.04 2.70 2.79 2if1A5 TYR 67 H 0.24 0.12 -0.48 -0.55 8.29 7.62 2if1A5 TYR 67 HA 0.02 0.07 0.25 -0.75 4.56 4.16 2if1A5 TYR 67 HB2 0.03 0.19 -0.04 -0.04 3.06 3.20 2if1A5 TYR 67 HB3 0.04 -0.18 0.01 -0.04 2.98 2.81 2if1A5 TYR 67 HD2 0.03 -0.11 -0.05 -0.04 7.15 6.98 2if1A5 TYR 67 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 2if1A5 ASP 68 H 0.13 0.16 0.00 -0.55 8.40 8.14 2if1A5 ASP 68 HA 0.08 0.29 0.86 -0.75 4.63 5.11 2if1A5 ASP 68 HB2 0.07 -0.05 0.19 -0.04 2.71 2.87 2if1A5 ASP 68 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 2if1A5 LYS 69 H 0.09 0.48 -0.16 -0.55 8.42 8.28 2if1A5 LYS 69 HA 0.08 0.05 0.23 -0.75 4.32 3.92 2if1A5 LYS 69 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2if1A5 LYS 69 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 2if1A5 LYS 69 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2if1A5 LYS 69 HG3 0.07 0.05 -0.07 -0.04 1.46 1.46 2if1A5 LYS 69 HD2 0.04 0.18 0.03 -0.04 1.69 1.90 2if1A5 LYS 69 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 2if1A5 LYS 69 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2if1A5 LYS 69 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2if1A5 LYS 70 H 0.06 0.11 -0.35 -0.55 8.42 7.67 2if1A5 LYS 70 HA 0.04 0.13 0.46 -0.75 4.32 4.20 2if1A5 LYS 70 HB2 0.04 -0.05 0.08 -0.04 1.87 1.91 2if1A5 LYS 70 HB3 0.04 0.07 0.01 -0.04 1.79 1.87 2if1A5 LYS 70 HG2 0.03 0.00 -0.01 -0.04 1.46 1.45 2if1A5 LYS 70 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 2if1A5 LYS 70 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2if1A5 LYS 70 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 2if1A5 LYS 70 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2if1A5 LYS 70 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 2if1A5 LYS 71 H 0.06 0.08 -0.05 -0.55 8.42 7.96 2if1A5 LYS 71 HA 0.08 0.05 0.38 -0.75 4.32 4.07 2if1A5 LYS 71 HB2 0.06 -0.04 0.15 -0.04 1.87 2.00 2if1A5 LYS 71 HB3 0.08 0.06 -0.05 -0.04 1.79 1.85 2if1A5 LYS 71 HG2 0.04 0.06 0.02 -0.04 1.46 1.55 2if1A5 LYS 71 HG3 0.07 0.00 0.06 -0.04 1.46 1.55 2if1A5 LYS 71 HD2 0.04 0.05 -0.00 -0.04 1.69 1.74 2if1A5 LYS 71 HD3 0.05 -0.09 -0.02 -0.04 1.68 1.58 2if1A5 LYS 71 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 2if1A5 LYS 71 HE3 0.03 0.06 0.01 -0.04 2.99 3.04 2if1A5 LEU 72 H 0.12 0.83 -0.35 -0.55 8.37 8.41 2if1A5 LEU 72 HA 0.33 0.05 0.35 -0.75 4.35 4.32 2if1A5 LEU 72 HB2 0.12 0.10 -0.02 -0.04 1.64 1.81 2if1A5 LEU 72 HB3 0.15 -0.01 -0.13 -0.04 1.64 1.61 2if1A5 LEU 72 HG 0.25 -0.01 -0.10 -0.04 1.64 1.74 2if1A5 LEU 72 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 2if1A5 LEU 72 HD23 0.24 -0.07 -0.36 -0.04 0.89 0.67 2if1A5 VAL 73 H 0.07 0.47 -0.07 -0.55 8.24 8.17 2if1A5 VAL 73 HA -0.01 0.02 0.48 -0.75 4.13 3.86 2if1A5 VAL 73 HB 0.01 0.15 0.02 -0.04 2.12 2.27 2if1A5 VAL 73 HG13 -0.05 -0.08 -0.33 -0.04 0.97 0.47 2if1A5 VAL 73 HG23 0.03 0.06 0.09 -0.04 0.95 1.10 2if1A5 LYS 74 H 0.08 0.61 -0.16 -0.55 8.42 8.40 2if1A5 LYS 74 HA 0.06 0.05 0.46 -0.75 4.32 4.14 2if1A5 LYS 74 HB2 0.05 -0.01 0.03 -0.04 1.87 1.90 2if1A5 LYS 74 HB3 0.07 -0.10 0.08 -0.04 1.79 1.80 2if1A5 LYS 74 HG2 0.05 -0.00 -0.10 -0.04 1.46 1.36 2if1A5 LYS 74 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 2if1A5 LYS 74 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 2if1A5 LYS 74 HD3 0.07 0.01 -0.11 -0.04 1.68 1.61 2if1A5 LYS 74 HE2 0.04 0.00 -0.17 -0.04 2.99 2.82 2if1A5 LYS 74 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 2if1A5 ALA 75 H 0.15 0.69 -0.05 -0.55 8.40 8.65 2if1A5 ALA 75 HA 0.11 0.03 0.40 -0.75 4.34 4.12 2if1A5 ALA 75 HB3 0.31 0.00 0.11 -0.04 1.41 1.79 2if1A5 PHE 76 H 0.14 0.47 -0.31 -0.55 8.34 8.09 2if1A5 PHE 76 HA -0.54 -0.00 0.36 -0.75 4.62 3.68 2if1A5 PHE 76 HB2 -0.44 0.30 0.20 -0.04 3.15 3.17 2if1A5 PHE 76 HB3 -0.15 0.14 0.13 -0.04 3.06 3.14 2if1A5 PHE 76 HD2 -1.10 0.11 -0.07 -0.04 7.28 6.18 2if1A5 PHE 76 HE2 -0.36 0.01 -0.16 -0.04 7.38 6.82 2if1A5 PHE 76 HZ -0.65 -0.13 -0.16 -0.04 7.32 6.34 2if1A5 LYS 77 H 0.12 0.54 -0.21 -0.55 8.42 8.32 2if1A5 LYS 77 HA 0.03 -0.32 0.49 -0.75 4.32 3.77 2if1A5 LYS 77 HB2 0.05 0.24 0.14 -0.04 1.87 2.26 2if1A5 LYS 77 HB3 0.03 -0.02 0.02 -0.04 1.79 1.77 2if1A5 LYS 77 HG2 0.08 -0.15 -0.34 -0.04 1.46 1.00 2if1A5 LYS 77 HG3 0.11 0.15 0.15 -0.04 1.46 1.83 2if1A5 LYS 77 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.58 2if1A5 LYS 77 HD3 0.04 -0.12 -0.09 -0.04 1.68 1.48 2if1A5 LYS 77 HE2 0.05 0.04 0.02 -0.04 2.99 3.05 2if1A5 LYS 77 HE3 0.04 0.07 0.04 -0.04 2.99 3.10 2if1A5 LYS 78 H -0.00 0.42 -0.69 -0.55 8.42 7.59 2if1A5 LYS 78 HA -0.04 0.06 0.57 -0.75 4.32 4.15 2if1A5 LYS 78 HB2 0.01 -0.02 0.11 -0.04 1.87 1.94 2if1A5 LYS 78 HB3 0.01 0.14 0.12 -0.04 1.79 2.01 2if1A5 LYS 78 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2if1A5 LYS 78 HG3 -0.04 0.01 0.11 -0.04 1.46 1.50 2if1A5 LYS 78 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 2if1A5 LYS 78 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2if1A5 LYS 78 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2if1A5 LYS 78 HE3 -0.03 0.02 0.06 -0.04 2.99 3.01 2if1A5 LYS 79 H -0.23 0.41 -0.10 -0.55 8.42 7.95 2if1A5 LYS 79 HA -0.33 0.18 0.87 -0.75 4.32 4.29 2if1A5 LYS 79 HB2 -0.26 0.00 -0.00 -0.04 1.87 1.57 2if1A5 LYS 79 HB3 -1.07 -0.01 0.14 -0.04 1.79 0.80 2if1A5 LYS 79 HG2 -2.20 -0.04 -0.19 -0.04 1.46 -1.01 2if1A5 LYS 79 HG3 -0.56 0.02 0.05 -0.04 1.46 0.93 2if1A5 LYS 79 HD2 -0.09 0.03 -0.04 -0.04 1.69 1.55 2if1A5 LYS 79 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 2if1A5 LYS 79 HE2 0.09 0.00 -0.06 -0.04 2.99 2.98 2if1A5 LYS 79 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.72 2if1A5 PHE 80 H -0.37 0.55 0.25 -0.55 8.34 8.22 2if1A5 PHE 80 HA -0.16 0.24 0.88 -0.75 4.62 4.83 2if1A5 PHE 80 HB2 -0.50 -0.08 -0.09 -0.04 3.15 2.43 2if1A5 PHE 80 HB3 -0.23 -0.00 0.05 -0.04 3.06 2.83 2if1A5 PHE 80 HD2 -0.95 0.09 -0.00 -0.04 7.28 6.38 2if1A5 PHE 80 HE2 -0.49 -0.01 -0.03 -0.04 7.38 6.81 2if1A5 PHE 80 HZ 0.23 0.00 -0.07 -0.04 7.32 7.44 2if1A5 ALA 81 H -0.08 0.06 0.05 -0.55 8.40 7.89 2if1A5 ALA 81 HA 0.00 0.17 0.49 -0.75 4.34 4.24 2if1A5 ALA 81 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 2if1A5 CYS 82 H 0.06 0.01 -0.21 -0.55 8.50 7.81 2if1A5 CYS 82 HA 0.07 0.20 0.84 -0.75 4.58 4.94 2if1A5 CYS 82 HB2 0.38 -0.10 -0.08 -0.04 2.97 3.13 2if1A5 CYS 82 HB3 0.16 0.11 -0.04 -0.04 2.97 3.16 2if1A5 ASN 83 H 0.05 0.18 0.13 -0.55 8.53 8.35 2if1A5 ASN 83 HA 0.05 0.07 0.42 -0.75 4.76 4.55 2if1A5 ASN 83 HB2 0.02 -0.04 0.21 -0.04 2.88 3.04 2if1A5 ASN 83 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2if1A5 ASN 83 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2if1A5 ASN 83 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2if1A5 GLY 84 H 0.05 0.23 0.32 -0.55 8.43 8.49 2if1A5 GLY 84 HA2 -0.06 0.19 0.98 -0.51 4.01 4.61 2if1A5 GLY 84 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.76 2if1A5 THR 85 H -0.05 0.83 0.28 -0.55 8.28 8.79 2if1A5 THR 85 HA -0.00 0.14 0.94 -0.75 4.39 4.71 2if1A5 THR 85 HB 0.00 -0.00 0.07 -0.04 4.32 4.34 2if1A5 THR 85 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.91 2if1A5 VAL 86 H 0.01 0.18 0.17 -0.55 8.24 8.05 2if1A5 VAL 86 HA 0.00 0.11 0.89 -0.75 4.13 4.38 2if1A5 VAL 86 HB 0.02 0.01 0.01 -0.04 2.12 2.11 2if1A5 VAL 86 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 2if1A5 VAL 86 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 2if1A5 ILE 87 H 0.02 0.58 0.35 -0.55 8.25 8.65 2if1A5 ILE 87 HA 0.02 0.12 0.77 -0.75 4.18 4.33 2if1A5 ILE 87 HB 0.05 -0.04 -0.02 -0.04 1.89 1.84 2if1A5 ILE 87 HG12 0.02 -0.02 0.00 -0.04 1.49 1.46 2if1A5 ILE 87 HG13 0.06 -0.02 0.14 -0.04 1.21 1.35 2if1A5 ILE 87 HG23 0.02 0.02 -0.22 -0.04 0.93 0.70 2if1A5 ILE 87 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.82 2if1A5 GLU 88 H 0.02 0.24 0.09 -0.55 8.60 8.40 2if1A5 GLU 88 HA 0.03 -0.02 0.97 -0.75 4.29 4.53 2if1A5 GLU 88 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2if1A5 GLU 88 HB3 -0.01 0.06 0.24 -0.04 1.99 2.24 2if1A5 GLU 88 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2if1A5 GLU 88 HG3 0.01 -0.07 0.10 -0.04 2.34 2.34 2if1A5 HIS 89 H 0.13 0.28 -0.10 -0.55 8.41 8.17 2if1A5 HIS 89 HA -0.10 0.17 0.38 -0.75 4.63 4.32 2if1A5 HIS 89 HB2 0.00 0.12 0.06 -0.04 3.26 3.40 2if1A5 HIS 89 HB3 -0.23 -0.21 0.05 -0.04 3.20 2.76 2if1A5 HIS 89 HD2 -0.07 0.02 -0.03 -0.04 6.97 6.86 2if1A5 HIS 89 HE1 -0.36 0.06 -0.04 -0.04 7.75 7.37 2if1A5 PRO 90 HA -0.11 0.15 0.42 -0.51 4.44 4.39 2if1A5 PRO 90 HB2 -0.16 0.06 0.03 -0.04 2.28 2.17 2if1A5 PRO 90 HB3 -0.14 0.06 0.12 -0.04 2.02 2.02 2if1A5 PRO 90 HG2 -0.38 0.04 0.02 -0.04 2.03 1.67 2if1A5 PRO 90 HG3 -0.24 0.07 0.08 -0.04 2.03 1.89 2if1A5 PRO 90 HD2 -1.00 0.04 0.22 -0.04 3.68 2.89 2if1A5 PRO 90 HD3 -0.29 0.22 0.23 -0.04 3.65 3.77 2if1A5 GLU 91 H -0.49 -0.01 -0.33 -0.55 8.60 7.22 2if1A5 GLU 91 HA -0.13 0.19 0.57 -0.75 4.29 4.17 2if1A5 GLU 91 HB2 -0.37 -0.08 0.03 -0.04 2.09 1.64 2if1A5 GLU 91 HB3 -0.62 0.04 -0.12 -0.04 1.99 1.25 2if1A5 GLU 91 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2if1A5 GLU 91 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2if1A5 TYR 92 H -0.18 -0.09 -0.37 -0.55 8.29 7.09 2if1A5 TYR 92 HA 0.00 0.24 0.86 -0.75 4.56 4.92 2if1A5 TYR 92 HB2 0.03 -0.06 -0.11 -0.04 3.06 2.89 2if1A5 TYR 92 HB3 -0.01 0.04 -0.04 -0.04 2.98 2.93 2if1A5 TYR 92 HD2 -0.05 0.13 -0.31 -0.04 7.15 6.87 2if1A5 TYR 92 HE2 -0.32 0.03 -0.12 -0.04 6.85 6.40 2if1A5 GLY 93 H 0.12 0.00 0.02 -0.55 8.43 8.03 2if1A5 GLY 93 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2if1A5 GLY 93 HA3 0.04 0.22 0.85 -0.51 4.01 4.61 2if1A5 GLU 94 H 0.04 -0.01 0.09 -0.55 8.60 8.17 2if1A5 GLU 94 HA 0.03 -0.05 0.45 -0.75 4.29 3.96 2if1A5 GLU 94 HB2 0.00 -0.06 -0.13 -0.04 2.09 1.86 2if1A5 GLU 94 HB3 -0.00 0.31 0.21 -0.04 1.99 2.46 2if1A5 GLU 94 HG2 0.00 -0.07 -0.09 -0.04 2.34 2.14 2if1A5 GLU 94 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.12 2if1A5 VAL 95 H 0.06 0.82 0.51 -0.55 8.24 9.08 2if1A5 VAL 95 HA 0.02 0.41 0.99 -0.75 4.13 4.80 2if1A5 VAL 95 HB 0.04 -0.04 -0.16 -0.04 2.12 1.92 2if1A5 VAL 95 HG13 0.16 0.05 -0.36 -0.04 0.97 0.78 2if1A5 VAL 95 HG23 0.15 -0.09 -0.06 -0.04 0.95 0.91 2if1A5 ILE 96 H -0.01 0.34 0.29 -0.55 8.25 8.32 2if1A5 ILE 96 HA -0.02 0.10 1.00 -0.75 4.18 4.51 2if1A5 ILE 96 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 2if1A5 ILE 96 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.29 2if1A5 ILE 96 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.07 2if1A5 ILE 96 HG23 -0.14 0.02 -0.26 -0.04 0.93 0.50 2if1A5 ILE 96 HD13 -0.01 0.05 -0.23 -0.04 0.88 0.66 2if1A5 GLN 97 H -0.03 0.66 0.39 -0.55 8.47 8.95 2if1A5 GLN 97 HA -0.06 0.32 0.94 -0.75 4.36 4.81 2if1A5 GLN 97 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 2if1A5 GLN 97 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 2if1A5 GLN 97 HG2 -0.04 0.23 -0.09 -0.04 2.40 2.46 2if1A5 GLN 97 HG3 -0.02 -0.08 -0.08 -0.04 2.39 2.16 2if1A5 GLN 97 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 2if1A5 GLN 97 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2if1A5 LEU 98 H -0.11 0.95 0.28 -0.55 8.37 8.94 2if1A5 LEU 98 HA -0.10 0.19 0.86 -0.75 4.35 4.55 2if1A5 LEU 98 HB2 -0.17 -0.11 -0.05 -0.04 1.64 1.27 2if1A5 LEU 98 HB3 -0.13 0.02 -0.09 -0.04 1.64 1.40 2if1A5 LEU 98 HG -0.35 0.01 -0.29 -0.04 1.64 0.96 2if1A5 LEU 98 HD13 -0.76 -0.03 -0.15 -0.04 0.93 -0.05 2if1A5 LEU 98 HD23 -0.97 -0.01 -0.15 -0.04 0.89 -0.27 2if1A5 GLN 99 H 0.00 0.24 0.06 -0.55 8.47 8.23 2if1A5 GLN 99 HA -0.02 0.20 0.84 -0.75 4.36 4.63 2if1A5 GLN 99 HB2 0.02 -0.07 0.26 -0.04 2.15 2.32 2if1A5 GLN 99 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 2if1A5 GLN 99 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.40 2if1A5 GLN 99 HG3 0.00 -0.05 0.07 -0.04 2.39 2.38 2if1A5 GLN 99 HE21 -0.02 0.16 0.15 -0.04 6.97 7.22 2if1A5 GLN 99 HE22 -0.01 -0.11 0.05 -0.04 7.69 7.58 2if1A5 GLY 100 H -0.02 0.51 -0.01 -0.55 8.43 8.37 2if1A5 GLY 100 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 2if1A5 GLY 100 HA3 0.01 0.21 0.49 -0.51 4.01 4.21 2if1A5 ASP 101 H 0.01 0.24 0.08 -0.55 8.40 8.19 2if1A5 ASP 101 HA 0.01 -0.05 0.53 -0.75 4.63 4.36 2if1A5 ASP 101 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 2if1A5 ASP 101 HB3 0.07 0.04 0.09 -0.04 2.70 2.86 2if1A5 GLN 102 H -0.02 0.29 0.21 -0.55 8.47 8.41 2if1A5 GLN 102 HA -0.03 0.26 0.84 -0.75 4.36 4.68 2if1A5 GLN 102 HB2 -0.03 0.15 -0.08 -0.04 2.15 2.14 2if1A5 GLN 102 HB3 -0.02 -0.13 0.04 -0.04 2.02 1.87 2if1A5 GLN 102 HG2 0.25 0.07 -0.15 -0.04 2.40 2.54 2if1A5 GLN 102 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 2if1A5 GLN 102 HE21 0.01 0.18 -0.86 -0.04 6.97 6.25 2if1A5 GLN 102 HE22 0.01 -0.11 -0.63 -0.04 7.69 6.92 2if1A5 ARG 103 H -0.00 0.12 -0.07 -0.55 8.46 7.95 2if1A5 ARG 103 HA -0.02 0.10 0.31 -0.75 4.34 3.98 2if1A5 ARG 103 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 2if1A5 ARG 103 HB3 0.02 -0.04 0.07 -0.04 1.80 1.82 2if1A5 ARG 103 HG2 -0.00 0.12 -0.41 -0.04 1.67 1.33 2if1A5 ARG 103 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 2if1A5 ARG 103 HD2 0.02 -0.22 -0.12 -0.04 3.22 2.86 2if1A5 ARG 103 HD3 0.01 0.08 -0.13 -0.04 3.22 3.14 2if1A5 LYS 104 H -0.00 0.02 -0.67 -0.55 8.42 7.22 2if1A5 LYS 104 HA -0.00 0.21 0.75 -0.75 4.32 4.53 2if1A5 LYS 104 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 2if1A5 LYS 104 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 2if1A5 LYS 104 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2if1A5 LYS 104 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2if1A5 LYS 104 HD2 0.03 0.00 -0.15 -0.04 1.69 1.53 2if1A5 LYS 104 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2if1A5 LYS 104 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2if1A5 LYS 104 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2if1A5 ASN 105 H -0.03 -0.02 -0.14 -0.55 8.53 7.80 2if1A5 ASN 105 HA 0.00 0.21 0.65 -0.75 4.76 4.87 2if1A5 ASN 105 HB2 -0.21 -0.08 0.17 -0.04 2.88 2.72 2if1A5 ASN 105 HB3 -1.11 0.05 -0.03 -0.04 2.79 1.65 2if1A5 ASN 105 HD21 -0.05 -0.03 0.11 -0.04 7.03 7.02 2if1A5 ASN 105 HD22 0.01 0.07 -0.00 -0.04 7.74 7.77 2if1A5 ILE 106 H -0.01 0.89 0.16 -0.55 8.25 8.73 2if1A5 ILE 106 HA 0.25 0.09 0.38 -0.75 4.18 4.15 2if1A5 ILE 106 HB -0.15 -0.01 -0.03 -0.04 1.89 1.67 2if1A5 ILE 106 HG12 -0.17 0.06 -0.16 -0.04 1.49 1.18 2if1A5 ILE 106 HG13 0.01 -0.00 -0.21 -0.04 1.21 0.96 2if1A5 ILE 106 HG23 -0.02 0.05 -0.14 -0.04 0.93 0.78 2if1A5 ILE 106 HD13 -0.31 -0.01 -0.05 -0.04 0.88 0.46 2if1A5 CYS 107 H 0.03 0.24 -0.32 -0.55 8.50 7.91 2if1A5 CYS 107 HA 0.05 0.05 0.28 -0.75 4.58 4.21 2if1A5 CYS 107 HB2 0.00 0.03 -0.03 -0.04 2.97 2.93 2if1A5 CYS 107 HB3 -0.00 0.03 0.05 -0.04 2.97 3.00 2if1A5 GLN 108 H 0.09 0.11 -0.76 -0.55 8.47 7.37 2if1A5 GLN 108 HA 0.09 0.07 0.40 -0.75 4.36 4.16 2if1A5 GLN 108 HB2 0.09 0.01 0.11 -0.04 2.15 2.32 2if1A5 GLN 108 HB3 0.14 0.07 0.22 -0.04 2.02 2.41 2if1A5 GLN 108 HG2 0.27 -0.01 -0.01 -0.04 2.40 2.61 2if1A5 GLN 108 HG3 0.25 -0.03 -0.34 -0.04 2.39 2.22 2if1A5 GLN 108 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.98 2if1A5 GLN 108 HE22 0.11 -0.00 -0.00 -0.04 7.69 7.75 2if1A5 PHE 109 H 0.34 0.38 -0.27 -0.55 8.34 8.24 2if1A5 PHE 109 HA 0.28 0.08 0.51 -0.75 4.62 4.73 2if1A5 PHE 109 HB2 0.56 0.06 0.07 -0.04 3.15 3.80 2if1A5 PHE 109 HB3 0.33 0.05 0.21 -0.04 3.06 3.61 2if1A5 PHE 109 HD2 0.30 0.01 -0.08 -0.04 7.28 7.47 2if1A5 PHE 109 HE2 0.16 0.01 -0.11 -0.04 7.38 7.40 2if1A5 PHE 109 HZ 0.19 0.03 -0.04 -0.04 7.32 7.45 2if1A5 LEU 110 H 0.24 0.97 0.03 -0.55 8.37 9.06 2if1A5 LEU 110 HA -0.00 -0.05 0.41 -0.75 4.35 3.95 2if1A5 LEU 110 HB2 0.09 0.18 0.08 -0.04 1.64 1.96 2if1A5 LEU 110 HB3 0.06 -0.08 -0.06 -0.04 1.64 1.52 2if1A5 LEU 110 HG 0.13 -0.09 0.01 -0.04 1.64 1.66 2if1A5 LEU 110 HD13 0.22 0.02 -0.08 -0.04 0.93 1.05 2if1A5 LEU 110 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 2if1A5 VAL 111 H 0.04 0.29 -0.67 -0.55 8.24 7.35 2if1A5 VAL 111 HA -0.02 0.15 0.64 -0.75 4.13 4.15 2if1A5 VAL 111 HB 0.02 0.11 0.03 -0.04 2.12 2.23 2if1A5 VAL 111 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2if1A5 VAL 111 HG23 0.01 -0.05 -0.18 -0.04 0.95 0.69 2if1A5 GLU 112 H -0.00 0.27 -0.13 -0.55 8.60 8.18 2if1A5 GLU 112 HA -0.02 0.05 0.47 -0.75 4.29 4.03 2if1A5 GLU 112 HB2 0.05 -0.06 0.29 -0.04 2.09 2.33 2if1A5 GLU 112 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2if1A5 GLU 112 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 2if1A5 GLU 112 HG3 0.14 -0.07 -0.07 -0.04 2.34 2.30 2if1A5 ILE 113 H -0.29 0.54 -0.09 -0.55 8.25 7.86 2if1A5 ILE 113 HA -0.17 0.17 0.73 -0.75 4.18 4.16 2if1A5 ILE 113 HB -0.27 -0.02 -0.01 -0.04 1.89 1.55 2if1A5 ILE 113 HG12 -0.57 0.17 0.04 -0.04 1.49 1.08 2if1A5 ILE 113 HG13 -0.27 0.03 -0.41 -0.04 1.21 0.52 2if1A5 ILE 113 HG23 -0.98 0.02 -0.08 -0.04 0.93 -0.15 2if1A5 ILE 113 HD13 -0.37 -0.03 -0.12 -0.04 0.88 0.33 2if1A5 GLY 114 H -0.16 0.03 -0.30 -0.55 8.43 7.45 2if1A5 GLY 114 HA2 -0.07 0.07 0.27 -0.51 4.01 3.77 2if1A5 GLY 114 HA3 -0.10 0.15 0.79 -0.51 4.01 4.34 2if1A5 LEU 115 H -0.13 0.08 0.18 -0.55 8.37 7.96 2if1A5 LEU 115 HA -0.26 0.05 0.51 -0.75 4.35 3.89 2if1A5 LEU 115 HB2 -0.07 -0.00 0.09 -0.04 1.64 1.62 2if1A5 LEU 115 HB3 0.10 -0.18 0.21 -0.04 1.64 1.72 2if1A5 LEU 115 HG 0.50 -0.00 -0.09 -0.04 1.64 2.01 2if1A5 LEU 115 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.76 2if1A5 LEU 115 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.03 2if1A5 ALA 116 H 0.07 -0.05 0.10 -0.55 8.40 7.98 2if1A5 ALA 116 HA 0.17 0.19 0.59 -0.75 4.34 4.54 2if1A5 ALA 116 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 2if1A5 LYS 117 H 0.07 0.15 0.08 -0.55 8.42 8.17 2if1A5 LYS 117 HA 0.03 0.31 0.90 -0.75 4.32 4.81 2if1A5 LYS 117 HB2 0.08 0.12 0.06 -0.04 1.87 2.08 2if1A5 LYS 117 HB3 0.06 -0.24 -0.01 -0.04 1.79 1.56 2if1A5 LYS 117 HG2 0.05 0.04 -0.01 -0.04 1.46 1.51 2if1A5 LYS 117 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2if1A5 LYS 117 HD2 0.08 -0.05 -0.35 -0.04 1.69 1.32 2if1A5 LYS 117 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 2if1A5 LYS 117 HE2 0.02 -0.14 0.06 -0.04 2.99 2.89 2if1A5 LYS 117 HE3 0.03 0.33 -0.26 -0.04 2.99 3.05 2if1A5 ASP 118 H 0.01 0.27 0.13 -0.55 8.40 8.26 2if1A5 ASP 118 HA -0.01 0.11 0.37 -0.75 4.63 4.35 2if1A5 ASP 118 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2if1A5 ASP 118 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 2if1A5 ASP 119 H 0.01 0.04 -0.27 -0.55 8.40 7.64 2if1A5 ASP 119 HA -0.08 0.17 0.51 -0.75 4.63 4.48 2if1A5 ASP 119 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 2if1A5 ASP 119 HB3 0.10 0.06 -0.10 -0.04 2.70 2.72 2if1A5 GLN 120 H 0.02 0.04 -0.48 -0.55 8.47 7.50 2if1A5 GLN 120 HA 0.15 0.17 0.59 -0.75 4.36 4.51 2if1A5 GLN 120 HB2 0.08 -0.15 0.13 -0.04 2.15 2.17 2if1A5 GLN 120 HB3 0.15 -0.07 0.18 -0.04 2.02 2.24 2if1A5 GLN 120 HG2 0.28 0.16 -0.30 -0.04 2.40 2.51 2if1A5 GLN 120 HG3 0.13 -0.20 -0.05 -0.04 2.39 2.23 2if1A5 GLN 120 HE21 0.07 -0.15 0.05 -0.04 6.97 6.89 2if1A5 GLN 120 HE22 0.09 0.58 0.12 -0.04 7.69 8.44 2if1A5 LEU 121 H -0.07 0.21 -0.49 -0.55 8.37 7.47 2if1A5 LEU 121 HA -0.03 -0.04 0.35 -0.75 4.35 3.88 2if1A5 LEU 121 HB2 -0.09 0.23 0.18 -0.04 1.64 1.92 2if1A5 LEU 121 HB3 -0.07 -0.09 0.08 -0.04 1.64 1.51 2if1A5 LEU 121 HG -0.02 0.09 -0.01 -0.04 1.64 1.67 2if1A5 LEU 121 HD13 -0.02 0.01 0.06 -0.04 0.93 0.93 2if1A5 LEU 121 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2if1A5 LYS 122 H -0.04 0.44 0.36 -0.55 8.42 8.62 2if1A5 LYS 122 HA -0.22 0.19 0.88 -0.75 4.32 4.41 2if1A5 LYS 122 HB2 0.04 0.06 -0.35 -0.04 1.87 1.59 2if1A5 LYS 122 HB3 -0.16 -0.16 0.01 -0.04 1.79 1.44 2if1A5 LYS 122 HG2 -0.16 0.09 -0.28 -0.04 1.46 1.07 2if1A5 LYS 122 HG3 0.31 -0.05 -0.12 -0.04 1.46 1.56 2if1A5 LYS 122 HD2 0.26 -0.04 -0.06 -0.04 1.69 1.80 2if1A5 LYS 122 HD3 -0.15 -0.00 -0.03 -0.04 1.68 1.45 2if1A5 LYS 122 HE2 -0.21 0.09 -0.04 -0.04 2.99 2.78 2if1A5 LYS 122 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.82 2if1A5 VAL 123 H -0.25 0.32 -0.02 -0.55 8.24 7.74 2if1A5 VAL 123 HA -0.09 -0.01 0.89 -0.75 4.13 4.16 2if1A5 VAL 123 HB -0.08 0.06 0.07 -0.04 2.12 2.13 2if1A5 VAL 123 HG13 -0.14 0.02 0.09 -0.04 0.97 0.90 2if1A5 VAL 123 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.78 2if1A5 HIS 124 H 0.03 -0.07 0.19 -0.55 8.41 8.02 2if1A5 HIS 124 HA -0.04 0.30 0.90 -0.75 4.63 5.03 2if1A5 HIS 124 HB2 -0.01 -0.06 0.16 -0.04 3.26 3.32 2if1A5 HIS 124 HB3 0.01 0.09 0.05 -0.04 3.20 3.31 2if1A5 HIS 124 HD2 -0.56 -0.03 -0.19 -0.04 6.97 6.16 2if1A5 HIS 124 HE1 -0.03 0.03 -0.08 -0.04 7.75 7.63 2if1A5 GLY 125 H 0.00 0.23 -0.07 -0.55 8.43 8.04 2if1A5 GLY 125 HA2 0.13 -0.20 0.47 -0.51 4.01 3.90 2if1A5 GLY 125 HA3 0.07 0.09 0.32 -0.51 4.01 3.98 2if1A5 PHE 126 H 0.38 -0.16 0.25 -0.55 8.34 8.25 2if1A5 PHE 126 HA 0.02 0.16 0.21 -0.75 4.62 4.26 2if1A5 PHE 126 HB2 0.02 0.08 0.11 -0.04 3.15 3.32 2if1A5 PHE 126 HB3 0.01 0.18 0.21 -0.04 3.06 3.42 2if1A5 PHE 126 HD2 0.01 -0.03 0.01 -0.04 7.28 7.22 2if1A5 PHE 126 HE2 0.00 0.05 -0.03 -0.04 7.38 7.37 2if1A5 PHE 126 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25