============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 9.105 -8.746 13.267 -99.200 -91.000 PHE 17 1.000 6.041 -1.209 8.549 -99.200 -91.000 HIS 22 0.900 0.417 -16.340 18.827 -99.200 -91.000 HIS 23 0.900 2.352 -17.178 15.292 -99.200 -91.000 PHE 37 1.000 20.036 -10.132 28.396 -99.200 -91.000 TRP 46 1.040 10.869 -0.223 21.107 -99.200 -91.000 TRP6 46 1.020 10.182 -2.467 20.755 -99.200 -91.000 PHE 48 1.000 5.934 1.759 19.187 -99.200 -91.000 PHE 53 1.000 -5.471 -2.802 19.546 -99.200 -91.000 PHE 89 1.000 3.832 2.983 23.583 -99.200 -91.000 PHE 91 1.000 -5.056 3.422 31.656 -99.200 -91.000 TRP 97 1.040 11.475 5.280 28.436 -99.200 -91.000 TRP6 97 1.020 10.278 5.061 30.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4yA1 ALA 2 HA 0.13 -0.11 0.22 -0.75 4.34 3.83 1h4yA1 ALA 2 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1h4yA1 PHE 3 H -0.26 0.23 0.20 -0.55 8.34 7.96 1h4yA1 PHE 3 HA 0.27 0.39 0.80 -0.75 4.62 5.32 1h4yA1 PHE 3 HB2 0.09 0.02 0.01 -0.04 3.15 3.22 1h4yA1 PHE 3 HB3 0.13 0.01 -0.15 -0.04 3.06 3.00 1h4yA1 PHE 3 HD2 0.06 -0.01 -0.27 -0.04 7.28 7.01 1h4yA1 PHE 3 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1h4yA1 PHE 3 HZ 0.03 -0.00 -0.05 -0.04 7.32 7.25 1h4yA1 GLN 4 H 0.29 0.53 0.31 -0.55 8.47 9.06 1h4yA1 GLN 4 HA 0.00 0.15 0.80 -0.75 4.36 4.55 1h4yA1 GLN 4 HB2 0.18 -0.10 0.12 -0.04 2.15 2.31 1h4yA1 GLN 4 HB3 0.07 0.06 -0.05 -0.04 2.02 2.05 1h4yA1 GLN 4 HG2 -0.03 0.06 -0.00 -0.04 2.40 2.39 1h4yA1 GLN 4 HG3 0.13 -0.02 -0.35 -0.04 2.39 2.11 1h4yA1 GLN 4 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.77 1h4yA1 GLN 4 HE22 -0.29 0.02 -0.10 -0.04 7.69 7.29 1h4yA1 LEU 5 H 0.08 0.22 0.14 -0.55 8.37 8.26 1h4yA1 LEU 5 HA 0.01 0.29 1.03 -0.75 4.35 4.93 1h4yA1 LEU 5 HB2 0.06 -0.00 0.10 -0.04 1.64 1.75 1h4yA1 LEU 5 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 1h4yA1 LEU 5 HG 0.40 -0.05 -0.12 -0.04 1.64 1.83 1h4yA1 LEU 5 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1h4yA1 LEU 5 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1h4yA1 GLU 6 H -0.04 0.62 0.25 -0.55 8.60 8.89 1h4yA1 GLU 6 HA -0.01 0.14 0.79 -0.75 4.29 4.45 1h4yA1 GLU 6 HB2 0.00 0.01 -0.21 -0.04 2.09 1.85 1h4yA1 GLU 6 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 1h4yA1 GLU 6 HG2 -0.02 0.05 -0.36 -0.04 2.34 1.98 1h4yA1 GLU 6 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1h4yA1 MET 7 H -0.02 0.18 0.08 -0.55 8.47 8.16 1h4yA1 MET 7 HA -0.05 0.13 0.77 -0.75 4.52 4.62 1h4yA1 MET 7 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.16 1h4yA1 MET 7 HB3 -0.03 0.18 -0.06 -0.04 2.03 2.08 1h4yA1 MET 7 HG2 -0.03 -0.06 0.01 -0.04 2.63 2.51 1h4yA1 MET 7 HG3 -0.02 0.03 -0.02 -0.04 2.56 2.50 1h4yA1 MET 7 HE3 -0.04 0.05 -0.23 -0.04 2.10 1.84 1h4yA1 VAL 8 H -0.04 0.43 0.37 -0.55 8.24 8.45 1h4yA1 VAL 8 HA -0.02 0.11 0.79 -0.75 4.13 4.26 1h4yA1 VAL 8 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1h4yA1 VAL 8 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1h4yA1 VAL 8 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1h4yA1 THR 9 H -0.03 0.28 0.25 -0.55 8.28 8.24 1h4yA1 THR 9 HA -0.01 0.26 0.69 -0.75 4.39 4.57 1h4yA1 THR 9 HB -0.01 -0.09 0.15 -0.04 4.32 4.32 1h4yA1 THR 9 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.14 1h4yA1 ARG 10 H -0.01 0.21 0.13 -0.55 8.46 8.23 1h4yA1 ARG 10 HA -0.02 0.09 0.31 -0.75 4.34 3.97 1h4yA1 ARG 10 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.95 1h4yA1 ARG 10 HB3 -0.01 0.09 -0.05 -0.04 1.80 1.79 1h4yA1 ARG 10 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1h4yA1 ARG 10 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1h4yA1 ARG 10 HD2 -0.01 0.01 0.08 -0.04 3.22 3.26 1h4yA1 ARG 10 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 1h4yA1 GLU 11 H -0.02 -0.12 -0.53 -0.55 8.60 7.38 1h4yA1 GLU 11 HA -0.03 0.37 0.96 -0.75 4.29 4.84 1h4yA1 GLU 11 HB2 -0.02 0.01 0.18 -0.04 2.09 2.21 1h4yA1 GLU 11 HB3 -0.02 0.12 -0.06 -0.04 1.99 1.99 1h4yA1 GLU 11 HG2 -0.02 -0.16 -0.04 -0.04 2.34 2.08 1h4yA1 GLU 11 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 1h4yA1 THR 12 H -0.03 0.10 -0.09 -0.55 8.28 7.71 1h4yA1 THR 12 HA -0.05 0.35 1.11 -0.75 4.39 5.04 1h4yA1 THR 12 HB -0.03 -0.19 0.14 -0.04 4.32 4.20 1h4yA1 THR 12 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.96 1h4yA1 VAL 13 H -0.11 0.68 0.35 -0.55 8.24 8.61 1h4yA1 VAL 13 HA -0.08 0.18 1.18 -0.75 4.13 4.66 1h4yA1 VAL 13 HB -0.11 0.02 -0.09 -0.04 2.12 1.90 1h4yA1 VAL 13 HG13 -0.23 0.03 0.04 -0.04 0.97 0.77 1h4yA1 VAL 13 HG23 -0.13 -0.01 -0.26 -0.04 0.95 0.51 1h4yA1 VAL 14 H -0.08 0.75 0.37 -0.55 8.24 8.73 1h4yA1 VAL 14 HA -0.15 0.28 1.13 -0.75 4.13 4.64 1h4yA1 VAL 14 HB -0.05 0.02 0.21 -0.04 2.12 2.27 1h4yA1 VAL 14 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1h4yA1 VAL 14 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.81 1h4yA1 ILE 15 H -0.26 0.64 0.31 -0.55 8.25 8.38 1h4yA1 ILE 15 HA -0.09 0.32 1.04 -0.75 4.18 4.69 1h4yA1 ILE 15 HB -0.66 -0.05 0.15 -0.04 1.89 1.29 1h4yA1 ILE 15 HG12 -0.35 0.02 -0.12 -0.04 1.49 1.01 1h4yA1 ILE 15 HG13 -0.57 -0.01 -0.32 -0.04 1.21 0.27 1h4yA1 ILE 15 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.62 1h4yA1 ILE 15 HD13 -1.29 0.00 -0.10 -0.04 0.88 -0.56 1h4yA1 ARG 16 H 0.05 0.68 0.27 -0.55 8.46 8.91 1h4yA1 ARG 16 HA -0.11 0.15 0.88 -0.75 4.34 4.50 1h4yA1 ARG 16 HB2 0.20 -0.06 0.16 -0.04 1.90 2.16 1h4yA1 ARG 16 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1h4yA1 ARG 16 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1h4yA1 ARG 16 HG3 0.03 0.05 -0.10 -0.04 1.67 1.61 1h4yA1 ARG 16 HD2 0.16 0.02 -0.05 -0.04 3.22 3.31 1h4yA1 ARG 16 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.22 1h4yA1 LEU 17 H -0.22 0.53 0.27 -0.55 8.37 8.40 1h4yA1 LEU 17 HA 0.15 0.29 0.98 -0.75 4.35 5.02 1h4yA1 LEU 17 HB2 0.04 -0.05 -0.01 -0.04 1.64 1.58 1h4yA1 LEU 17 HB3 0.14 0.02 -0.12 -0.04 1.64 1.64 1h4yA1 LEU 17 HG 0.02 0.01 -0.29 -0.04 1.64 1.35 1h4yA1 LEU 17 HD13 0.30 -0.02 -0.13 -0.04 0.93 1.04 1h4yA1 LEU 17 HD23 0.23 0.03 -0.26 -0.04 0.89 0.85 1h4yA1 PHE 18 H 0.27 0.80 0.17 -0.55 8.34 9.03 1h4yA1 PHE 18 HA 0.08 0.16 0.69 -0.75 4.62 4.80 1h4yA1 PHE 18 HB2 0.06 0.06 -0.01 -0.04 3.15 3.21 1h4yA1 PHE 18 HB3 0.05 -0.02 -0.03 -0.04 3.06 3.01 1h4yA1 PHE 18 HD2 0.05 0.05 -0.28 -0.04 7.28 7.06 1h4yA1 PHE 18 HE2 0.02 -0.03 -0.18 -0.04 7.38 7.15 1h4yA1 PHE 18 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.13 1h4yA1 GLY 19 H 0.14 0.60 0.32 -0.55 8.43 8.95 1h4yA1 GLY 19 HA2 0.12 -0.02 0.46 -0.51 4.01 4.06 1h4yA1 GLY 19 HA3 0.13 0.10 0.50 -0.51 4.01 4.24 1h4yA1 GLU 20 H 0.13 0.36 0.36 -0.55 8.60 8.90 1h4yA1 GLU 20 HA 0.15 0.17 0.95 -0.75 4.29 4.81 1h4yA1 GLU 20 HB2 0.11 -0.01 0.03 -0.04 2.09 2.18 1h4yA1 GLU 20 HB3 0.16 0.04 -0.09 -0.04 1.99 2.06 1h4yA1 GLU 20 HG2 0.33 0.02 0.03 -0.04 2.34 2.68 1h4yA1 GLU 20 HG3 0.13 -0.04 -0.22 -0.04 2.34 2.17 1h4yA1 LEU 21 H 0.12 0.12 0.17 -0.55 8.37 8.23 1h4yA1 LEU 21 HA 0.14 0.20 0.67 -0.75 4.35 4.60 1h4yA1 LEU 21 HB2 0.07 -0.10 0.11 -0.04 1.64 1.67 1h4yA1 LEU 21 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 1h4yA1 LEU 21 HG 0.12 0.01 -0.05 -0.04 1.64 1.68 1h4yA1 LEU 21 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.90 1h4yA1 LEU 21 HD23 0.16 0.04 -0.16 -0.04 0.89 0.90 1h4yA1 ASP 22 H 0.09 0.12 0.21 -0.55 8.40 8.28 1h4yA1 ASP 22 HA 0.07 0.27 0.90 -0.75 4.63 5.12 1h4yA1 ASP 22 HB2 0.02 -0.03 0.20 -0.04 2.71 2.87 1h4yA1 ASP 22 HB3 0.07 0.15 0.03 -0.04 2.70 2.91 1h4yA1 HIS 23 H 0.03 0.23 0.15 -0.55 8.41 8.28 1h4yA1 HIS 23 HA -0.02 0.09 0.28 -0.75 4.63 4.22 1h4yA1 HIS 23 HB2 -0.08 0.07 0.07 -0.04 3.26 3.28 1h4yA1 HIS 23 HB3 -0.07 0.04 0.11 -0.04 3.20 3.24 1h4yA1 HIS 23 HD2 -0.23 0.03 -0.18 -0.04 6.97 6.54 1h4yA1 HIS 23 HE1 -0.19 0.05 0.02 -0.04 7.75 7.59 1h4yA1 HIS 24 H -0.59 0.08 -0.20 -0.55 8.41 7.16 1h4yA1 HIS 24 HA -0.07 0.14 0.36 -0.75 4.63 4.29 1h4yA1 HIS 24 HB2 -0.10 -0.03 0.05 -0.04 3.26 3.15 1h4yA1 HIS 24 HB3 -0.03 0.08 -0.01 -0.04 3.20 3.20 1h4yA1 HIS 24 HD2 -0.01 0.04 0.01 -0.04 6.97 6.96 1h4yA1 HIS 24 HE1 0.03 0.04 0.01 -0.04 7.75 7.79 1h4yA1 ALA 25 H 0.07 0.05 -0.19 -0.55 8.40 7.79 1h4yA1 ALA 25 HA 0.19 0.10 0.42 -0.75 4.34 4.29 1h4yA1 ALA 25 HB3 0.18 0.03 0.09 -0.04 1.41 1.67 1h4yA1 VAL 26 H 0.03 0.47 -0.16 -0.55 8.24 8.03 1h4yA1 VAL 26 HA -0.01 0.04 0.35 -0.75 4.13 3.76 1h4yA1 VAL 26 HB 0.04 0.05 0.06 -0.04 2.12 2.23 1h4yA1 VAL 26 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1h4yA1 VAL 26 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1h4yA1 GLU 27 H 0.04 0.48 -0.26 -0.55 8.60 8.31 1h4yA1 GLU 27 HA 0.03 0.04 0.40 -0.75 4.29 4.01 1h4yA1 GLU 27 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 1h4yA1 GLU 27 HB3 0.08 0.07 0.16 -0.04 1.99 2.27 1h4yA1 GLU 27 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.35 1h4yA1 GLU 27 HG3 0.06 0.01 -0.23 -0.04 2.34 2.14 1h4yA1 GLN 28 H 0.03 0.49 -0.11 -0.55 8.47 8.34 1h4yA1 GLN 28 HA 0.04 0.04 0.42 -0.75 4.36 4.10 1h4yA1 GLN 28 HB2 0.05 0.05 0.16 -0.04 2.15 2.37 1h4yA1 GLN 28 HB3 0.16 -0.02 -0.00 -0.04 2.02 2.11 1h4yA1 GLN 28 HG2 0.11 -0.02 0.04 -0.04 2.40 2.49 1h4yA1 GLN 28 HG3 0.12 0.13 0.09 -0.04 2.39 2.68 1h4yA1 GLN 28 HE21 0.15 -0.00 -0.01 -0.04 6.97 7.06 1h4yA1 GLN 28 HE22 0.15 0.01 -0.00 -0.04 7.69 7.80 1h4yA1 ILE 29 H -0.20 0.56 -0.16 -0.55 8.25 7.91 1h4yA1 ILE 29 HA -0.20 0.01 0.40 -0.75 4.18 3.64 1h4yA1 ILE 29 HB -0.10 0.08 0.10 -0.04 1.89 1.94 1h4yA1 ILE 29 HG12 -0.71 -0.04 -0.06 -0.04 1.49 0.63 1h4yA1 ILE 29 HG13 -1.07 0.06 0.02 -0.04 1.21 0.18 1h4yA1 ILE 29 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1h4yA1 ILE 29 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.39 1h4yA1 ARG 30 H -0.01 0.60 -0.11 -0.55 8.46 8.39 1h4yA1 ARG 30 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1h4yA1 ARG 30 HB2 0.04 -0.00 0.11 -0.04 1.90 2.01 1h4yA1 ARG 30 HB3 0.03 0.08 0.18 -0.04 1.80 2.05 1h4yA1 ARG 30 HG2 0.04 0.02 -0.27 -0.04 1.67 1.42 1h4yA1 ARG 30 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.65 1h4yA1 ARG 30 HD2 0.04 0.00 -0.05 -0.04 3.22 3.18 1h4yA1 ARG 30 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1h4yA1 ALA 31 H 0.01 0.61 -0.17 -0.55 8.40 8.31 1h4yA1 ALA 31 HA 0.04 0.02 0.40 -0.75 4.34 4.04 1h4yA1 ALA 31 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 1h4yA1 LYS 32 H 0.00 0.61 -0.06 -0.55 8.42 8.42 1h4yA1 LYS 32 HA 0.01 0.05 0.43 -0.75 4.32 4.06 1h4yA1 LYS 32 HB2 -0.00 0.08 0.13 -0.04 1.87 2.04 1h4yA1 LYS 32 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.71 1h4yA1 LYS 32 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1h4yA1 LYS 32 HG3 0.04 0.05 0.09 -0.04 1.46 1.60 1h4yA1 LYS 32 HD2 0.11 -0.01 -0.04 -0.04 1.69 1.71 1h4yA1 LYS 32 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1h4yA1 LYS 32 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 1h4yA1 LYS 32 HE3 0.10 -0.02 0.00 -0.04 2.99 3.02 1h4yA1 ILE 33 H -0.04 0.63 -0.13 -0.55 8.25 8.16 1h4yA1 ILE 33 HA -0.08 0.04 0.42 -0.75 4.18 3.80 1h4yA1 ILE 33 HB -0.07 0.13 0.07 -0.04 1.89 1.98 1h4yA1 ILE 33 HG12 -0.12 0.04 0.05 -0.04 1.49 1.42 1h4yA1 ILE 33 HG13 -0.26 -0.05 -0.05 -0.04 1.21 0.81 1h4yA1 ILE 33 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.56 1h4yA1 ILE 33 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.54 1h4yA1 SER 34 H -0.01 0.59 -0.07 -0.55 8.46 8.43 1h4yA1 SER 34 HA -0.15 0.02 0.48 -0.75 4.49 4.09 1h4yA1 SER 34 HB2 0.19 -0.05 0.05 -0.04 3.95 4.10 1h4yA1 SER 34 HB3 0.05 -0.02 0.13 -0.04 3.93 4.06 1h4yA1 THR 35 H 0.02 0.45 -0.32 -0.55 8.28 7.89 1h4yA1 THR 35 HA 0.11 -0.00 0.31 -0.75 4.39 4.05 1h4yA1 THR 35 HB 0.02 0.11 0.10 -0.04 4.32 4.50 1h4yA1 THR 35 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1h4yA1 ALA 36 H -0.03 0.44 -0.21 -0.55 8.40 8.05 1h4yA1 ALA 36 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1h4yA1 ALA 36 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.39 1h4yA1 ILE 37 H -0.16 0.46 -0.34 -0.55 8.25 7.67 1h4yA1 ILE 37 HA -0.14 0.15 0.52 -0.75 4.18 3.96 1h4yA1 ILE 37 HB -0.58 0.03 0.11 -0.04 1.89 1.40 1h4yA1 ILE 37 HG12 -0.17 0.11 -0.14 -0.04 1.49 1.25 1h4yA1 ILE 37 HG13 -0.18 0.03 -0.06 -0.04 1.21 0.96 1h4yA1 ILE 37 HG23 -0.47 0.00 -0.25 -0.04 0.93 0.17 1h4yA1 ILE 37 HD13 -0.19 -0.06 -0.15 -0.04 0.88 0.44 1h4yA1 PHE 38 H -0.14 0.54 0.00 -0.55 8.34 8.19 1h4yA1 PHE 38 HA 0.00 0.14 0.50 -0.75 4.62 4.51 1h4yA1 PHE 38 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 1h4yA1 PHE 38 HB3 0.00 -0.07 0.05 -0.04 3.06 3.01 1h4yA1 PHE 38 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 1h4yA1 PHE 38 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 1h4yA1 PHE 38 HZ 0.01 -0.04 0.02 -0.04 7.32 7.27 1h4yA1 GLN 39 H 0.07 0.66 -0.28 -0.55 8.47 8.38 1h4yA1 GLN 39 HA 0.06 0.00 0.82 -0.75 4.36 4.48 1h4yA1 GLN 39 HB2 0.07 -0.05 -0.12 -0.04 2.15 2.02 1h4yA1 GLN 39 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 1h4yA1 GLN 39 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 1h4yA1 GLN 39 HG3 0.03 -0.03 0.18 -0.04 2.39 2.52 1h4yA1 GLN 39 HE21 0.03 -0.03 0.06 -0.04 6.97 6.99 1h4yA1 GLN 39 HE22 0.05 0.00 0.22 -0.04 7.69 7.92 1h4yA1 GLY 40 H 0.03 0.53 -0.35 -0.55 8.43 8.09 1h4yA1 GLY 40 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1h4yA1 GLY 40 HA3 -0.01 0.03 0.51 -0.51 4.01 4.03 1h4yA1 ALA 41 H -0.02 0.06 0.25 -0.55 8.40 8.14 1h4yA1 ALA 41 HA -0.01 0.28 0.84 -0.75 4.34 4.70 1h4yA1 ALA 41 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1h4yA1 VAL 42 H -0.05 0.33 0.06 -0.55 8.24 8.03 1h4yA1 VAL 42 HA -0.05 -0.03 0.43 -0.75 4.13 3.73 1h4yA1 VAL 42 HB -0.10 0.03 -0.27 -0.04 2.12 1.74 1h4yA1 VAL 42 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.52 1h4yA1 VAL 42 HG23 -0.07 -0.03 -0.13 -0.04 0.95 0.68 1h4yA1 THR 43 H -0.04 0.56 0.48 -0.55 8.28 8.73 1h4yA1 THR 43 HA -0.04 0.21 0.91 -0.75 4.39 4.71 1h4yA1 THR 43 HB -0.01 0.11 0.12 -0.04 4.32 4.50 1h4yA1 THR 43 HG23 -0.02 0.09 -0.11 -0.04 1.22 1.14 1h4yA1 THR 44 H -0.05 0.23 0.31 -0.55 8.28 8.22 1h4yA1 THR 44 HA -0.01 0.31 0.96 -0.75 4.39 4.89 1h4yA1 THR 44 HB -0.03 -0.15 0.22 -0.04 4.32 4.32 1h4yA1 THR 44 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1h4yA1 ILE 45 H -0.02 0.66 0.34 -0.55 8.25 8.67 1h4yA1 ILE 45 HA -0.22 0.23 1.09 -0.75 4.18 4.53 1h4yA1 ILE 45 HB -0.11 -0.02 0.13 -0.04 1.89 1.85 1h4yA1 ILE 45 HG12 -0.27 0.01 -0.12 -0.04 1.49 1.08 1h4yA1 ILE 45 HG13 -0.12 0.02 -0.27 -0.04 1.21 0.80 1h4yA1 ILE 45 HG23 -1.11 -0.02 -0.21 -0.04 0.93 -0.46 1h4yA1 ILE 45 HD13 -0.13 0.00 -0.13 -0.04 0.88 0.58 1h4yA1 ILE 46 H -0.19 0.66 0.27 -0.55 8.25 8.43 1h4yA1 ILE 46 HA 0.03 0.18 0.92 -0.75 4.18 4.56 1h4yA1 ILE 46 HB -0.07 -0.05 0.17 -0.04 1.89 1.91 1h4yA1 ILE 46 HG12 0.01 0.09 -0.17 -0.04 1.49 1.38 1h4yA1 ILE 46 HG13 -0.04 0.01 -0.23 -0.04 1.21 0.91 1h4yA1 ILE 46 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1h4yA1 ILE 46 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1h4yA1 TRP 47 H 0.28 0.74 0.30 -0.55 7.97 8.74 1h4yA1 TRP 47 HA -0.25 0.17 0.91 -0.75 4.62 4.69 1h4yA1 TRP 47 HB2 -0.12 0.01 0.33 -0.04 3.23 3.40 1h4yA1 TRP 47 HB3 -0.85 -0.02 0.02 -0.04 3.23 2.34 1h4yA1 TRP 47 HD1 -0.03 0.17 -0.04 -0.04 7.22 7.27 1h4yA1 TRP 47 HE1 -0.07 0.05 -0.07 -0.04 10.20 10.08 1h4yA1 TRP 47 HE3 -0.23 0.02 -0.08 -0.04 7.59 7.26 1h4yA1 TRP 47 HZ2 -0.05 0.06 -0.08 -0.04 7.44 7.33 1h4yA1 TRP 47 HZ3 -0.06 -0.04 -0.12 -0.04 7.13 6.87 1h4yA1 TRP 47 HH2 -0.05 -0.00 -0.18 -0.04 7.19 6.92 1h4yA1 ASN 48 H -0.13 0.65 0.28 -0.55 8.53 8.79 1h4yA1 ASN 48 HA -0.02 0.14 0.85 -0.75 4.76 4.97 1h4yA1 ASN 48 HB2 -0.04 0.01 -0.00 -0.04 2.88 2.80 1h4yA1 ASN 48 HB3 -0.09 -0.04 0.20 -0.04 2.79 2.82 1h4yA1 ASN 48 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1h4yA1 ASN 48 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 1h4yA1 PHE 49 H 0.13 0.78 0.26 -0.55 8.34 8.95 1h4yA1 PHE 49 HA 0.03 0.05 0.52 -0.75 4.62 4.47 1h4yA1 PHE 49 HB2 0.11 0.19 -0.19 -0.04 3.15 3.22 1h4yA1 PHE 49 HB3 0.07 -0.10 0.07 -0.04 3.06 3.06 1h4yA1 PHE 49 HD2 0.10 0.03 -0.10 -0.04 7.28 7.27 1h4yA1 PHE 49 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 1h4yA1 PHE 49 HZ -0.45 0.01 -0.09 -0.04 7.32 6.76 1h4yA1 GLU 50 H 0.02 0.01 -0.31 -0.55 8.60 7.77 1h4yA1 GLU 50 HA 0.06 0.26 0.39 -0.75 4.29 4.25 1h4yA1 GLU 50 HB2 0.02 -0.04 0.10 -0.04 2.09 2.12 1h4yA1 GLU 50 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.93 1h4yA1 GLU 50 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1h4yA1 GLU 50 HG3 0.03 0.04 -0.07 -0.04 2.34 2.30 1h4yA1 ARG 51 H -0.15 0.14 -0.19 -0.55 8.46 7.71 1h4yA1 ARG 51 HA 0.02 0.16 0.76 -0.75 4.34 4.53 1h4yA1 ARG 51 HB2 -0.51 0.23 0.13 -0.04 1.90 1.71 1h4yA1 ARG 51 HB3 0.11 -0.10 0.22 -0.04 1.80 1.99 1h4yA1 ARG 51 HG2 -0.05 -0.10 -0.11 -0.04 1.67 1.36 1h4yA1 ARG 51 HG3 0.12 -0.01 -0.02 -0.04 1.67 1.72 1h4yA1 ARG 51 HD2 0.05 0.08 -0.14 -0.04 3.22 3.16 1h4yA1 ARG 51 HD3 0.10 -0.02 -0.04 -0.04 3.22 3.22 1h4yA1 LEU 52 H 0.06 0.45 -0.26 -0.55 8.37 8.07 1h4yA1 LEU 52 HA 0.09 0.03 0.62 -0.75 4.35 4.34 1h4yA1 LEU 52 HB2 0.21 -0.03 -0.04 -0.04 1.64 1.73 1h4yA1 LEU 52 HB3 0.18 0.02 0.07 -0.04 1.64 1.87 1h4yA1 LEU 52 HG 0.07 -0.07 -0.19 -0.04 1.64 1.41 1h4yA1 LEU 52 HD13 0.14 0.02 -0.19 -0.04 0.93 0.85 1h4yA1 LEU 52 HD23 0.09 -0.03 -0.13 -0.04 0.89 0.78 1h4yA1 SER 53 H 0.10 0.57 0.37 -0.55 8.46 8.95 1h4yA1 SER 53 HA 0.06 0.17 0.79 -0.75 4.49 4.75 1h4yA1 SER 53 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 1h4yA1 SER 53 HB3 0.07 0.03 0.08 -0.04 3.93 4.06 1h4yA1 PHE 54 H 0.14 0.35 0.12 -0.55 8.34 8.40 1h4yA1 PHE 54 HA -0.06 0.12 0.77 -0.75 4.62 4.70 1h4yA1 PHE 54 HB2 -0.02 0.08 -0.23 -0.04 3.15 2.94 1h4yA1 PHE 54 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.98 1h4yA1 PHE 54 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 1h4yA1 PHE 54 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 1h4yA1 PHE 54 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 1h4yA1 MET 55 H -0.70 0.28 0.12 -0.55 8.47 7.62 1h4yA1 MET 55 HA -0.38 0.13 0.80 -0.75 4.52 4.32 1h4yA1 MET 55 HB2 -0.39 0.06 -0.09 -0.04 2.15 1.70 1h4yA1 MET 55 HB3 -0.58 0.02 0.07 -0.04 2.03 1.49 1h4yA1 MET 55 HG2 -0.43 0.08 -0.24 -0.04 2.63 2.00 1h4yA1 MET 55 HG3 -0.28 -0.13 0.11 -0.04 2.56 2.22 1h4yA1 MET 55 HE3 -0.06 -0.02 -0.11 -0.04 2.10 1.87 1h4yA1 ASP 56 H -0.31 0.05 0.15 -0.55 8.40 7.75 1h4yA1 ASP 56 HA -0.34 0.34 0.89 -0.75 4.63 4.77 1h4yA1 ASP 56 HB2 -0.05 -0.04 0.22 -0.04 2.71 2.80 1h4yA1 ASP 56 HB3 -0.13 0.12 -0.02 -0.04 2.70 2.63 1h4yA1 SER 57 H -0.08 0.25 0.16 -0.55 8.46 8.25 1h4yA1 SER 57 HA -0.08 0.13 0.42 -0.75 4.49 4.20 1h4yA1 SER 57 HB2 -0.03 0.08 0.07 -0.04 3.95 4.03 1h4yA1 SER 57 HB3 -0.03 0.08 0.13 -0.04 3.93 4.07 1h4yA1 SER 58 H -0.04 0.06 -0.24 -0.55 8.46 7.68 1h4yA1 SER 58 HA -0.02 0.16 0.49 -0.75 4.49 4.36 1h4yA1 SER 58 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 1h4yA1 SER 58 HB3 0.00 0.02 0.05 -0.04 3.93 3.97 1h4yA1 GLY 59 H -0.09 0.07 -0.22 -0.55 8.43 7.64 1h4yA1 GLY 59 HA2 -0.06 0.08 0.47 -0.51 4.01 3.99 1h4yA1 GLY 59 HA3 -0.12 0.03 0.28 -0.51 4.01 3.69 1h4yA1 VAL 60 H -0.14 0.41 -0.06 -0.55 8.24 7.90 1h4yA1 VAL 60 HA -0.06 0.06 0.51 -0.75 4.13 3.88 1h4yA1 VAL 60 HB -0.08 0.02 0.11 -0.04 2.12 2.14 1h4yA1 VAL 60 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 1h4yA1 VAL 60 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.71 1h4yA1 GLY 61 H -0.06 0.55 -0.20 -0.55 8.43 8.17 1h4yA1 GLY 61 HA2 -0.05 0.05 0.41 -0.51 4.01 3.90 1h4yA1 GLY 61 HA3 -0.04 0.07 0.27 -0.51 4.01 3.81 1h4yA1 LEU 62 H -0.06 0.36 -0.33 -0.55 8.37 7.79 1h4yA1 LEU 62 HA 0.01 0.02 0.46 -0.75 4.35 4.09 1h4yA1 LEU 62 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 1h4yA1 LEU 62 HB3 -0.09 0.15 0.19 -0.04 1.64 1.85 1h4yA1 LEU 62 HG 0.18 0.03 -0.32 -0.04 1.64 1.49 1h4yA1 LEU 62 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.98 1h4yA1 LEU 62 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 1h4yA1 VAL 63 H -0.23 0.48 -0.16 -0.55 8.24 7.78 1h4yA1 VAL 63 HA -0.31 0.01 0.39 -0.75 4.13 3.47 1h4yA1 VAL 63 HB -0.30 0.11 0.14 -0.04 2.12 2.03 1h4yA1 VAL 63 HG13 -0.49 -0.01 -0.17 -0.04 0.97 0.26 1h4yA1 VAL 63 HG23 -1.01 0.02 -0.01 -0.04 0.95 -0.09 1h4yA1 LEU 64 H -0.14 0.61 -0.08 -0.55 8.37 8.21 1h4yA1 LEU 64 HA -0.19 0.04 0.40 -0.75 4.35 3.85 1h4yA1 LEU 64 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 1h4yA1 LEU 64 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.46 1h4yA1 LEU 64 HG -0.19 0.01 -0.01 -0.04 1.64 1.40 1h4yA1 LEU 64 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1h4yA1 LEU 64 HD23 -0.24 0.00 -0.03 -0.04 0.89 0.58 1h4yA1 GLY 65 H -0.03 0.60 -0.22 -0.55 8.43 8.24 1h4yA1 GLY 65 HA2 0.01 0.02 0.44 -0.51 4.01 3.96 1h4yA1 GLY 65 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 1h4yA1 ARG 66 H 0.07 0.46 -0.21 -0.55 8.46 8.22 1h4yA1 ARG 66 HA 0.03 0.03 0.58 -0.75 4.34 4.22 1h4yA1 ARG 66 HB2 0.29 0.15 0.13 -0.04 1.90 2.42 1h4yA1 ARG 66 HB3 0.15 -0.02 -0.09 -0.04 1.80 1.80 1h4yA1 ARG 66 HG2 0.16 -0.05 -0.07 -0.04 1.67 1.67 1h4yA1 ARG 66 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 1h4yA1 ARG 66 HD2 0.20 0.25 0.02 -0.04 3.22 3.64 1h4yA1 ARG 66 HD3 0.11 -0.06 -0.08 -0.04 3.22 3.15 1h4yA1 MET 67 H -0.02 0.43 -0.21 -0.55 8.47 8.12 1h4yA1 MET 67 HA -0.01 0.01 0.32 -0.75 4.52 4.09 1h4yA1 MET 67 HB2 -0.14 0.12 0.16 -0.04 2.15 2.24 1h4yA1 MET 67 HB3 -0.12 -0.02 -0.03 -0.04 2.03 1.83 1h4yA1 MET 67 HG2 -0.21 -0.03 -0.05 -0.04 2.63 2.29 1h4yA1 MET 67 HG3 -0.15 0.15 -0.01 -0.04 2.56 2.51 1h4yA1 MET 67 HE3 -0.76 0.01 -0.05 -0.04 2.10 1.26 1h4yA1 ARG 68 H -0.01 0.44 -0.22 -0.55 8.46 8.12 1h4yA1 ARG 68 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1h4yA1 ARG 68 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1h4yA1 ARG 68 HB3 0.04 0.14 0.17 -0.04 1.80 2.10 1h4yA1 ARG 68 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.61 1h4yA1 ARG 68 HG3 0.08 0.02 -0.22 -0.04 1.67 1.50 1h4yA1 ARG 68 HD2 0.04 0.00 0.08 -0.04 3.22 3.30 1h4yA1 ARG 68 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1h4yA1 GLU 69 H 0.03 0.39 -0.22 -0.55 8.60 8.25 1h4yA1 GLU 69 HA 0.17 0.02 0.45 -0.75 4.29 4.18 1h4yA1 GLU 69 HB2 -0.13 0.08 0.13 -0.04 2.09 2.13 1h4yA1 GLU 69 HB3 -0.57 -0.00 0.02 -0.04 1.99 1.39 1h4yA1 GLU 69 HG2 0.36 -0.04 0.03 -0.04 2.34 2.65 1h4yA1 GLU 69 HG3 0.10 0.12 0.10 -0.04 2.34 2.62 1h4yA1 LEU 70 H -0.03 0.60 -0.18 -0.55 8.37 8.21 1h4yA1 LEU 70 HA -0.05 0.09 0.33 -0.75 4.35 3.96 1h4yA1 LEU 70 HB2 0.02 0.09 -0.02 -0.04 1.64 1.69 1h4yA1 LEU 70 HB3 0.01 -0.12 -0.09 -0.04 1.64 1.40 1h4yA1 LEU 70 HG -0.04 0.10 -0.09 -0.04 1.64 1.57 1h4yA1 LEU 70 HD13 0.03 -0.04 -0.29 -0.04 0.93 0.59 1h4yA1 LEU 70 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.59 1h4yA1 GLU 71 H 0.03 0.40 -0.53 -0.55 8.60 7.96 1h4yA1 GLU 71 HA 0.05 0.01 0.44 -0.75 4.29 4.03 1h4yA1 GLU 71 HB2 0.05 0.08 0.13 -0.04 2.09 2.30 1h4yA1 GLU 71 HB3 0.05 0.14 0.12 -0.04 1.99 2.26 1h4yA1 GLU 71 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 1h4yA1 GLU 71 HG3 0.06 -0.02 0.07 -0.04 2.34 2.40 1h4yA1 ALA 72 H 0.07 0.46 -0.34 -0.55 8.40 8.04 1h4yA1 ALA 72 HA 0.06 0.04 0.48 -0.75 4.34 4.17 1h4yA1 ALA 72 HB3 0.15 0.02 0.12 -0.04 1.41 1.67 1h4yA1 VAL 73 H 0.03 0.36 -0.46 -0.55 8.24 7.62 1h4yA1 VAL 73 HA 0.03 0.14 0.84 -0.75 4.13 4.39 1h4yA1 VAL 73 HB 0.00 -0.01 0.13 -0.04 2.12 2.21 1h4yA1 VAL 73 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 1h4yA1 VAL 73 HG23 -0.04 0.02 0.00 -0.04 0.95 0.89 1h4yA1 ALA 74 H 0.03 0.21 -0.08 -0.55 8.40 8.01 1h4yA1 ALA 74 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1h4yA1 ALA 74 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1h4yA1 GLY 75 H 0.03 0.40 -0.02 -0.55 8.43 8.29 1h4yA1 GLY 75 HA2 0.01 0.34 0.63 -0.51 4.01 4.48 1h4yA1 GLY 75 HA3 0.01 -0.11 0.30 -0.51 4.01 3.70 1h4yA1 ARG 76 H 0.03 0.47 0.39 -0.55 8.46 8.81 1h4yA1 ARG 76 HA 0.13 0.14 0.85 -0.75 4.34 4.70 1h4yA1 ARG 76 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1h4yA1 ARG 76 HB3 0.08 -0.00 -0.06 -0.04 1.80 1.78 1h4yA1 ARG 76 HG2 0.05 0.13 -0.44 -0.04 1.67 1.36 1h4yA1 ARG 76 HG3 0.03 -0.04 -0.13 -0.04 1.67 1.49 1h4yA1 ARG 76 HD2 0.09 -0.03 0.11 -0.04 3.22 3.34 1h4yA1 ARG 76 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 1h4yA1 THR 77 H 0.27 0.30 0.20 -0.55 8.28 8.49 1h4yA1 THR 77 HA 0.16 0.22 1.03 -0.75 4.39 5.05 1h4yA1 THR 77 HB 0.17 0.01 0.09 -0.04 4.32 4.55 1h4yA1 THR 77 HG23 0.15 -0.02 -0.22 -0.04 1.22 1.09 1h4yA1 ILE 78 H 0.20 0.58 0.40 -0.55 8.25 8.88 1h4yA1 ILE 78 HA 0.21 0.38 0.95 -0.75 4.18 4.96 1h4yA1 ILE 78 HB 0.10 -0.12 0.12 -0.04 1.89 1.96 1h4yA1 ILE 78 HG12 0.10 0.16 -0.04 -0.04 1.49 1.66 1h4yA1 ILE 78 HG13 0.10 -0.04 -0.41 -0.04 1.21 0.82 1h4yA1 ILE 78 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.73 1h4yA1 ILE 78 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1h4yA1 LEU 79 H 0.15 0.84 0.18 -0.55 8.37 9.00 1h4yA1 LEU 79 HA 0.35 0.07 0.81 -0.75 4.35 4.83 1h4yA1 LEU 79 HB2 -0.11 -0.00 -0.00 -0.04 1.64 1.49 1h4yA1 LEU 79 HB3 -0.25 -0.05 -0.01 -0.04 1.64 1.29 1h4yA1 LEU 79 HG -0.05 0.08 -0.20 -0.04 1.64 1.43 1h4yA1 LEU 79 HD13 -1.06 0.01 -0.11 -0.04 0.93 -0.27 1h4yA1 LEU 79 HD23 -0.29 0.00 -0.16 -0.04 0.89 0.40 1h4yA1 LEU 80 H 0.24 0.68 0.28 -0.55 8.37 9.02 1h4yA1 LEU 80 HA 0.13 0.27 0.72 -0.75 4.35 4.71 1h4yA1 LEU 80 HB2 0.09 -0.00 -0.08 -0.04 1.64 1.61 1h4yA1 LEU 80 HB3 0.08 -0.10 0.08 -0.04 1.64 1.66 1h4yA1 LEU 80 HG 0.06 0.01 -0.08 -0.04 1.64 1.60 1h4yA1 LEU 80 HD13 0.06 0.04 -0.18 -0.04 0.93 0.80 1h4yA1 LEU 80 HD23 0.03 -0.03 -0.25 -0.04 0.89 0.59 1h4yA1 ASN 81 H 0.10 0.61 0.46 -0.55 8.53 9.16 1h4yA1 ASN 81 HA 0.09 0.07 0.38 -0.75 4.76 4.54 1h4yA1 ASN 81 HB2 0.09 -0.08 -0.13 -0.04 2.88 2.71 1h4yA1 ASN 81 HB3 0.07 0.03 0.17 -0.04 2.79 3.02 1h4yA1 ASN 81 HD21 0.04 0.28 0.09 -0.04 7.03 7.40 1h4yA1 ASN 81 HD22 0.04 -0.11 -0.02 -0.04 7.74 7.61 1h4yA1 PRO 82 HA 0.15 0.05 0.36 -0.51 4.44 4.48 1h4yA1 PRO 82 HB2 0.06 0.01 -0.18 -0.04 2.28 2.12 1h4yA1 PRO 82 HB3 0.11 -0.01 -0.13 -0.04 2.02 1.96 1h4yA1 PRO 82 HG2 0.10 0.01 -0.04 -0.04 2.03 2.06 1h4yA1 PRO 82 HG3 0.16 0.06 -0.07 -0.04 2.03 2.14 1h4yA1 PRO 82 HD2 0.11 0.05 0.06 -0.04 3.68 3.85 1h4yA1 PRO 82 HD3 0.18 0.18 -0.32 -0.04 3.65 3.66 1h4yA1 SER 83 H 0.04 0.17 0.17 -0.55 8.46 8.30 1h4yA1 SER 83 HA 0.03 0.18 0.59 -0.75 4.49 4.54 1h4yA1 SER 83 HB2 0.02 0.02 0.22 -0.04 3.95 4.17 1h4yA1 SER 83 HB3 0.04 0.27 0.22 -0.04 3.93 4.42 1h4yA1 PRO 84 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1h4yA1 PRO 84 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1h4yA1 PRO 84 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1h4yA1 PRO 84 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 1h4yA1 PRO 84 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1h4yA1 PRO 84 HD2 0.02 0.11 0.25 -0.04 3.68 4.01 1h4yA1 PRO 84 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1h4yA1 THR 85 H -0.01 0.17 -0.16 -0.55 8.28 7.73 1h4yA1 THR 85 HA -0.03 0.11 0.37 -0.75 4.39 4.08 1h4yA1 THR 85 HB -0.01 0.01 0.04 -0.04 4.32 4.31 1h4yA1 THR 85 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1h4yA1 VAL 86 H -0.08 0.12 -0.24 -0.55 8.24 7.49 1h4yA1 VAL 86 HA -0.35 0.02 0.47 -0.75 4.13 3.52 1h4yA1 VAL 86 HB -0.12 0.00 0.06 -0.04 2.12 2.02 1h4yA1 VAL 86 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.20 1h4yA1 VAL 86 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.55 1h4yA1 ARG 87 H -0.05 0.78 -0.26 -0.55 8.46 8.38 1h4yA1 ARG 87 HA 0.09 0.00 0.35 -0.75 4.34 4.04 1h4yA1 ARG 87 HB2 0.05 0.07 -0.08 -0.04 1.90 1.89 1h4yA1 ARG 87 HB3 0.01 0.11 0.04 -0.04 1.80 1.92 1h4yA1 ARG 87 HG2 0.04 -0.03 -0.30 -0.04 1.67 1.35 1h4yA1 ARG 87 HG3 0.07 -0.03 -0.03 -0.04 1.67 1.64 1h4yA1 ARG 87 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1h4yA1 ARG 87 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 1h4yA1 LYS 88 H -0.04 0.42 -0.30 -0.55 8.42 7.95 1h4yA1 LYS 88 HA 0.02 0.01 0.38 -0.75 4.32 3.97 1h4yA1 LYS 88 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1h4yA1 LYS 88 HB3 -0.06 0.17 0.16 -0.04 1.79 2.02 1h4yA1 LYS 88 HG2 -0.04 -0.03 -0.15 -0.04 1.46 1.20 1h4yA1 LYS 88 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1h4yA1 LYS 88 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1h4yA1 LYS 88 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 1h4yA1 LYS 88 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1h4yA1 LYS 88 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1h4yA1 VAL 89 H -0.17 0.40 -0.16 -0.55 8.24 7.75 1h4yA1 VAL 89 HA -0.09 0.02 0.40 -0.75 4.13 3.71 1h4yA1 VAL 89 HB -0.49 0.08 0.13 -0.04 2.12 1.80 1h4yA1 VAL 89 HG13 -0.27 -0.02 -0.14 -0.04 0.97 0.50 1h4yA1 VAL 89 HG23 -0.27 0.09 0.11 -0.04 0.95 0.84 1h4yA1 PHE 90 H -0.19 0.56 -0.23 -0.55 8.34 7.92 1h4yA1 PHE 90 HA -0.09 -0.01 0.27 -0.75 4.62 4.04 1h4yA1 PHE 90 HB2 -0.09 0.14 0.05 -0.04 3.15 3.21 1h4yA1 PHE 90 HB3 -0.05 -0.06 -0.27 -0.04 3.06 2.65 1h4yA1 PHE 90 HD2 -0.21 -0.01 -0.12 -0.04 7.28 6.90 1h4yA1 PHE 90 HE2 -0.83 -0.03 -0.13 -0.04 7.38 6.36 1h4yA1 PHE 90 HZ -1.04 -0.02 -0.12 -0.04 7.32 6.10 1h4yA1 GLN 91 H 0.12 0.70 -0.06 -0.55 8.47 8.68 1h4yA1 GLN 91 HA 0.10 -0.11 0.50 -0.75 4.36 4.09 1h4yA1 GLN 91 HB2 0.08 0.08 0.18 -0.04 2.15 2.45 1h4yA1 GLN 91 HB3 0.07 -0.01 0.03 -0.04 2.02 2.07 1h4yA1 GLN 91 HG2 0.06 -0.06 0.05 -0.04 2.40 2.41 1h4yA1 GLN 91 HG3 0.09 0.16 0.06 -0.04 2.39 2.65 1h4yA1 GLN 91 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1h4yA1 GLN 91 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1h4yA1 PHE 92 H 0.19 0.67 -0.09 -0.55 8.34 8.55 1h4yA1 PHE 92 HA 0.00 0.01 0.31 -0.75 4.62 4.19 1h4yA1 PHE 92 HB2 -0.02 0.01 0.12 -0.04 3.15 3.21 1h4yA1 PHE 92 HB3 -0.04 0.07 0.12 -0.04 3.06 3.17 1h4yA1 PHE 92 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1h4yA1 PHE 92 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.30 1h4yA1 PHE 92 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 1h4yA1 SER 93 H 0.13 0.34 -0.41 -0.55 8.46 7.97 1h4yA1 SER 93 HA 0.01 0.05 0.47 -0.75 4.49 4.26 1h4yA1 SER 93 HB2 0.11 0.05 0.12 -0.04 3.95 4.19 1h4yA1 SER 93 HB3 0.04 -0.07 0.05 -0.04 3.93 3.91 1h4yA1 GLY 94 H 0.04 0.39 -0.33 -0.55 8.43 7.98 1h4yA1 GLY 94 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1h4yA1 GLY 94 HA3 0.03 0.13 0.62 -0.51 4.01 4.28 1h4yA1 LEU 95 H 0.11 0.50 -0.02 -0.55 8.37 8.42 1h4yA1 LEU 95 HA 0.36 0.22 0.71 -0.75 4.35 4.88 1h4yA1 LEU 95 HB2 0.07 -0.00 0.02 -0.04 1.64 1.68 1h4yA1 LEU 95 HB3 -0.25 -0.06 0.06 -0.04 1.64 1.35 1h4yA1 LEU 95 HG -0.10 0.00 -0.23 -0.04 1.64 1.26 1h4yA1 LEU 95 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 1h4yA1 LEU 95 HD23 -0.72 -0.01 -0.07 -0.04 0.89 0.04 1h4yA1 GLY 96 H 0.13 0.16 -0.25 -0.55 8.43 7.92 1h4yA1 GLY 96 HA2 0.09 -0.02 0.27 -0.51 4.01 3.84 1h4yA1 GLY 96 HA3 0.08 0.05 0.24 -0.51 4.01 3.86 1h4yA1 PRO 97 HA -0.11 0.08 0.42 -0.51 4.44 4.32 1h4yA1 PRO 97 HB2 -0.75 0.06 -0.02 -0.04 2.28 1.52 1h4yA1 PRO 97 HB3 -0.34 0.01 0.11 -0.04 2.02 1.76 1h4yA1 PRO 97 HG2 -0.09 0.09 0.03 -0.04 2.03 2.01 1h4yA1 PRO 97 HG3 -0.07 -0.01 0.01 -0.04 2.03 1.91 1h4yA1 PRO 97 HD2 0.28 0.22 -0.26 -0.04 3.68 3.88 1h4yA1 PRO 97 HD3 0.08 -0.02 -0.09 -0.04 3.65 3.58 1h4yA1 TRP 98 H 0.36 0.47 -0.44 -0.55 7.97 7.80 1h4yA1 TRP 98 HA -0.04 0.25 0.89 -0.75 4.62 4.97 1h4yA1 TRP 98 HB2 -0.16 0.06 0.03 -0.04 3.23 3.12 1h4yA1 TRP 98 HB3 -0.07 -0.12 0.05 -0.04 3.23 3.05 1h4yA1 TRP 98 HD1 -0.00 0.31 0.13 -0.04 7.22 7.62 1h4yA1 TRP 98 HE1 -0.00 -0.00 0.01 -0.04 10.20 10.17 1h4yA1 TRP 98 HE3 -0.08 0.06 -0.03 -0.04 7.59 7.50 1h4yA1 TRP 98 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1h4yA1 TRP 98 HZ3 -0.04 0.23 0.07 -0.04 7.13 7.34 1h4yA1 TRP 98 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1h4yA1 MET 99 H 0.07 0.47 -0.07 -0.55 8.47 8.39 1h4yA1 MET 99 HA 0.06 0.17 0.74 -0.75 4.52 4.74 1h4yA1 MET 99 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1h4yA1 MET 99 HB3 0.06 -0.06 0.05 -0.04 2.03 2.04 1h4yA1 MET 99 HG2 -0.06 -0.05 -0.02 -0.04 2.63 2.45 1h4yA1 MET 99 HG3 0.02 0.11 0.08 -0.04 2.56 2.73 1h4yA1 MET 99 HE3 0.06 0.02 0.03 -0.04 2.10 2.16 1h4yA1 MET 100 H 0.08 0.57 0.36 -0.55 8.47 8.94 1h4yA1 MET 100 HA 0.04 0.15 0.68 -0.75 4.52 4.62 1h4yA1 MET 100 HB2 0.04 0.18 -0.22 -0.04 2.15 2.12 1h4yA1 MET 100 HB3 0.07 -0.10 -0.10 -0.04 2.03 1.86 1h4yA1 MET 100 HG2 0.04 -0.12 -0.48 -0.04 2.63 2.03 1h4yA1 MET 100 HG3 0.03 0.05 -0.07 -0.04 2.56 2.53 1h4yA1 MET 100 HE3 0.02 0.04 -0.12 -0.04 2.10 2.00 1h4yA1 ASP 101 H 0.03 0.27 0.09 -0.55 8.40 8.24 1h4yA1 ASP 101 HA 0.05 0.02 0.99 -0.75 4.63 4.94 1h4yA1 ASP 101 HB2 0.03 0.02 0.19 -0.04 2.71 2.92 1h4yA1 ASP 101 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1h4yA1 ALA 102 H 0.04 0.30 0.13 -0.55 8.40 8.32 1h4yA1 ALA 102 HA 0.02 0.10 0.53 -0.75 4.34 4.25 1h4yA1 ALA 102 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 1h4yA1 THR 103 H 0.02 0.13 0.13 -0.55 8.28 8.01 1h4yA1 THR 103 HA 0.02 0.20 0.68 -0.75 4.39 4.54 1h4yA1 THR 103 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 1h4yA1 THR 103 HG23 0.02 0.05 0.05 -0.04 1.22 1.29 1h4yA1 GLU 104 H 0.01 0.19 0.14 -0.55 8.60 8.41 1h4yA1 GLU 104 HA 0.01 0.14 0.33 -0.75 4.29 4.02 1h4yA1 GLU 104 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1h4yA1 GLU 104 HB3 -0.00 0.07 0.00 -0.04 1.99 2.02 1h4yA1 GLU 104 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1h4yA1 GLU 104 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1h4yA1 GLU 105 H 0.01 0.07 -0.14 -0.55 8.60 7.99 1h4yA1 GLU 105 HA 0.00 0.12 0.34 -0.75 4.29 4.00 1h4yA1 GLU 105 HB2 0.01 0.04 0.07 -0.04 2.09 2.16 1h4yA1 GLU 105 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 1h4yA1 GLU 105 HG2 0.00 0.03 -0.25 -0.04 2.34 2.08 1h4yA1 GLU 105 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 1h4yA1 GLU 106 H 0.01 -0.01 -0.29 -0.55 8.60 7.77 1h4yA1 GLU 106 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1h4yA1 GLU 106 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1h4yA1 GLU 106 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1h4yA1 GLU 106 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1h4yA1 GLU 106 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1h4yA1 ALA 107 H 0.01 0.45 -0.32 -0.55 8.40 8.00 1h4yA1 ALA 107 HA 0.02 0.06 0.20 -0.75 4.34 3.86 1h4yA1 ALA 107 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1h4yA1 ILE 108 H 0.01 0.40 -0.25 -0.55 8.25 7.86 1h4yA1 ILE 108 HA 0.00 0.05 0.22 -0.75 4.18 3.70 1h4yA1 ILE 108 HB -0.01 -0.04 0.02 -0.04 1.89 1.82 1h4yA1 ILE 108 HG12 -0.00 0.16 0.07 -0.04 1.49 1.68 1h4yA1 ILE 108 HG13 -0.00 0.04 -0.43 -0.04 1.21 0.77 1h4yA1 ILE 108 HG23 -0.01 0.08 -0.03 -0.04 0.93 0.93 1h4yA1 ILE 108 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 1h4yA1 ASP 109 H 0.00 0.40 -0.26 -0.55 8.40 8.00 1h4yA1 ASP 109 HA 0.00 0.03 0.33 -0.75 4.63 4.25 1h4yA1 ASP 109 HB2 0.00 0.06 0.14 -0.04 2.71 2.87 1h4yA1 ASP 109 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1h4yA1 ARG 110 H 0.01 0.32 -0.50 -0.55 8.46 7.74 1h4yA1 ARG 110 HA 0.00 0.09 0.36 -0.75 4.34 4.04 1h4yA1 ARG 110 HB2 0.01 0.10 -0.01 -0.04 1.90 1.95 1h4yA1 ARG 110 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1h4yA1 ARG 110 HG2 0.00 -0.05 -0.07 -0.04 1.67 1.51 1h4yA1 ARG 110 HG3 0.00 -0.04 -0.13 -0.04 1.67 1.46 1h4yA1 ARG 110 HD2 0.01 0.01 -0.20 -0.04 3.22 3.00 1h4yA1 ARG 110 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1h4yA1 VAL 111 H 0.01 0.31 -0.21 -0.55 8.24 7.80 1h4yA1 VAL 111 HA 0.02 0.01 0.17 -0.75 4.13 3.58 1h4yA1 VAL 111 HB 0.02 0.07 0.05 -0.04 2.12 2.21 1h4yA1 VAL 111 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 1h4yA1 VAL 111 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1h4yA1 ARG 112 H 0.00 0.15 -0.22 -0.55 8.46 7.85 1h4yA1 ARG 112 HA 0.00 0.21 0.89 -0.75 4.34 4.69 1h4yA1 ARG 112 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1h4yA1 ARG 112 HB3 0.00 -0.02 0.19 -0.04 1.80 1.93 1h4yA1 ARG 112 HG2 0.01 0.08 -0.04 -0.04 1.67 1.68 1h4yA1 ARG 112 HG3 0.01 -0.10 -0.21 -0.04 1.67 1.33 1h4yA1 ARG 112 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.11 1h4yA1 ARG 112 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 1h4yA1 GLY 113 H -0.00 0.48 -0.41 -0.55 8.43 7.95 1h4yA1 GLY 113 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1h4yA1 GLY 113 HA3 -0.00 0.15 0.63 -0.51 4.01 4.27 1h4yA1 ILE 114 H -0.00 0.04 0.10 -0.55 8.25 7.83 1h4yA1 ILE 114 HA -0.00 0.17 0.53 -0.75 4.18 4.12 1h4yA1 ILE 114 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 1h4yA1 ILE 114 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 1h4yA1 ILE 114 HG13 -0.00 -0.03 0.01 -0.04 1.21 1.15 1h4yA1 ILE 114 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 1h4yA1 ILE 114 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1h4yA1 VAL 115 H -0.00 0.14 0.22 -0.55 8.24 8.05 1h4yA1 VAL 115 HA -0.00 0.06 0.44 -0.75 4.13 3.87 1h4yA1 VAL 115 HB -0.00 -0.04 0.15 -0.04 2.12 2.18 1h4yA1 VAL 115 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1h4yA1 VAL 115 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 1h4yA1 ASN 116 H -0.00 0.10 0.07 -0.55 8.53 8.16 1h4yA1 ASN 116 HA -0.00 0.10 0.34 -0.75 4.76 4.45 1h4yA1 ASN 116 HB2 -0.00 0.10 -0.56 -0.04 2.88 2.38 1h4yA1 ASN 116 HB3 -0.00 0.01 -0.06 -0.04 2.79 2.70 1h4yA1 ASN 116 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1h4yA1 ASN 116 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67