============================================================================= 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 12 0.900 77.740 13.153 10.813 -99.200 -91.000 TYR 13 0.840 77.365 19.512 7.691 -99.200 -91.000 TYR 17 0.840 69.910 27.212 5.973 -99.200 -91.000 PHE 27 1.000 72.437 35.178 9.384 -99.200 -91.000 TRP 51 1.040 62.941 49.711 20.232 -99.200 -91.000 TRP6 51 1.020 61.288 51.099 21.226 -99.200 -91.000 HIS 55 0.900 68.797 42.011 18.043 -99.200 -91.000 TYR 59 0.840 73.123 45.329 11.021 -99.200 -91.000 HIS 76 0.900 85.527 19.353 8.522 -99.200 -91.000 HIS 88 0.900 85.012 46.382 18.009 -99.200 -91.000 PHE 91 1.000 75.944 47.109 15.850 -99.200 -91.000 PHE 92 1.000 80.739 52.033 10.648 -99.200 -91.000 HIS 99 0.900 67.433 41.565 -0.090 -99.200 -91.000 HIS 108 0.900 97.450 36.747 10.712 -99.200 -91.000 TRP 114 1.040 92.986 31.104 9.136 -99.200 -91.000 TRP6 114 1.020 92.173 30.564 6.988 -99.200 -91.000 PHE 115 1.000 90.988 40.602 12.700 -99.200 -91.000 TRP 116 1.040 88.017 35.263 7.788 -99.200 -91.000 TRP6 116 1.020 87.894 34.720 5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q4sA1 ALA 10 HA -0.06 -0.13 0.19 -0.75 4.34 3.59 1q4sA1 ALA 10 HB3 -0.34 -0.06 -0.00 -0.04 1.41 0.96 1q4sA1 THR 11 H -0.13 -0.41 0.24 -0.55 8.28 7.44 1q4sA1 THR 11 HA -0.12 0.16 0.46 -0.75 4.39 4.15 1q4sA1 THR 11 HB -0.04 0.07 -0.41 -0.04 4.32 3.90 1q4sA1 THR 11 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.05 1q4sA1 GLY 12 H -0.23 -0.25 0.27 -0.55 8.43 7.66 1q4sA1 GLY 12 HA2 -0.19 0.23 0.56 -0.51 4.01 4.10 1q4sA1 GLY 12 HA3 -0.32 -0.03 0.36 -0.51 4.01 3.51 1q4sA1 GLY 13 H -0.75 -0.11 0.09 -0.55 8.43 7.12 1q4sA1 GLY 13 HA2 -0.51 0.35 0.81 -0.51 4.01 4.16 1q4sA1 GLY 13 HA3 -0.70 0.02 0.29 -0.51 4.01 3.11 1q4sA1 ASN 14 H -0.30 -0.26 -0.42 -0.55 8.53 7.00 1q4sA1 ASN 14 HA -0.13 0.05 0.16 -0.75 4.76 4.09 1q4sA1 ASN 14 HB2 -0.10 0.00 -0.20 -0.04 2.88 2.55 1q4sA1 ASN 14 HB3 -0.08 0.26 0.15 -0.04 2.79 3.08 1q4sA1 ASN 14 HD21 -0.04 -0.06 0.02 -0.04 7.03 6.92 1q4sA1 ASN 14 HD22 -0.05 0.33 0.04 -0.04 7.74 8.02 1q4sA1 LEU 15 H -0.19 -0.30 -0.31 -0.55 8.37 7.03 1q4sA1 LEU 15 HA -0.10 0.12 0.32 -0.75 4.35 3.94 1q4sA1 LEU 15 HB2 -0.18 -0.21 -0.03 -0.04 1.64 1.18 1q4sA1 LEU 15 HB3 -0.18 0.15 -0.06 -0.04 1.64 1.51 1q4sA1 LEU 15 HG -0.08 0.09 -0.06 -0.04 1.64 1.55 1q4sA1 LEU 15 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.61 1q4sA1 LEU 15 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1q4sA1 PRO 16 HA -0.05 0.08 0.35 -0.51 4.44 4.31 1q4sA1 PRO 16 HB2 -0.06 -0.02 -0.12 -0.04 2.28 2.04 1q4sA1 PRO 16 HB3 -0.04 0.06 0.02 -0.04 2.02 2.03 1q4sA1 PRO 16 HG2 -0.09 -0.04 0.05 -0.04 2.03 1.91 1q4sA1 PRO 16 HG3 -0.07 0.12 -0.02 -0.04 2.03 2.01 1q4sA1 PRO 16 HD2 -0.11 -0.04 0.14 -0.04 3.68 3.63 1q4sA1 PRO 16 HD3 -0.09 0.16 0.10 -0.04 3.65 3.77 1q4sA1 ASP 17 H -0.02 0.12 0.14 -0.55 8.40 8.10 1q4sA1 ASP 17 HA 0.08 0.16 0.98 -0.75 4.63 5.10 1q4sA1 ASP 17 HB2 0.11 0.00 0.10 -0.04 2.71 2.87 1q4sA1 ASP 17 HB3 0.02 0.25 0.13 -0.04 2.70 3.06 1q4sA1 VAL 18 H 0.05 0.28 0.18 -0.55 8.24 8.20 1q4sA1 VAL 18 HA -0.01 0.20 0.85 -0.75 4.13 4.42 1q4sA1 VAL 18 HB -0.17 -0.05 0.04 -0.04 2.12 1.90 1q4sA1 VAL 18 HG13 -0.04 0.03 -0.33 -0.04 0.97 0.58 1q4sA1 VAL 18 HG23 -0.42 0.02 -0.10 -0.04 0.95 0.41 1q4sA1 ALA 19 H 0.06 0.16 0.06 -0.55 8.40 8.13 1q4sA1 ALA 19 HA -0.10 0.21 0.85 -0.75 4.34 4.54 1q4sA1 ALA 19 HB3 -0.48 -0.01 0.01 -0.04 1.41 0.89 1q4sA1 SER 20 H -0.18 0.11 0.14 -0.55 8.46 7.99 1q4sA1 SER 20 HA -0.06 0.13 0.50 -0.75 4.49 4.31 1q4sA1 SER 20 HB2 0.05 0.00 -0.02 -0.04 3.95 3.93 1q4sA1 SER 20 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1q4sA1 HIS 21 H -0.52 0.11 0.06 -0.55 8.41 7.51 1q4sA1 HIS 21 HA -0.22 0.18 0.72 -0.75 4.63 4.56 1q4sA1 HIS 21 HB2 -0.08 0.02 0.01 -0.04 3.26 3.17 1q4sA1 HIS 21 HB3 -0.09 0.03 -0.14 -0.04 3.20 2.96 1q4sA1 HIS 21 HD2 -0.09 -0.04 -0.01 -0.04 6.97 6.80 1q4sA1 HIS 21 HE1 -0.04 -0.00 -0.09 -0.04 7.75 7.58 1q4sA1 TYR 22 H 0.06 0.25 0.10 -0.55 8.29 8.15 1q4sA1 TYR 22 HA -0.07 0.20 0.76 -0.75 4.56 4.69 1q4sA1 TYR 22 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 1q4sA1 TYR 22 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.95 1q4sA1 TYR 22 HD2 -0.05 -0.06 -0.05 -0.04 7.15 6.95 1q4sA1 TYR 22 HE2 -0.11 0.06 -0.08 -0.04 6.85 6.68 1q4sA1 PRO 23 HA 0.10 0.08 0.37 -0.51 4.44 4.49 1q4sA1 PRO 23 HB2 0.06 0.00 0.02 -0.04 2.28 2.33 1q4sA1 PRO 23 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1q4sA1 PRO 23 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 1q4sA1 PRO 23 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1q4sA1 PRO 23 HD2 0.14 0.12 0.21 -0.04 3.68 4.10 1q4sA1 PRO 23 HD3 0.03 0.19 0.12 -0.04 3.65 3.95 1q4sA1 VAL 24 H 0.11 0.15 -0.28 -0.55 8.24 7.67 1q4sA1 VAL 24 HA 0.04 0.17 0.89 -0.75 4.13 4.48 1q4sA1 VAL 24 HB 0.02 -0.06 -0.03 -0.04 2.12 2.01 1q4sA1 VAL 24 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 1q4sA1 VAL 24 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1q4sA1 ALA 25 H 0.04 0.19 0.11 -0.55 8.40 8.18 1q4sA1 ALA 25 HA 0.08 0.14 0.60 -0.75 4.34 4.41 1q4sA1 ALA 25 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 1q4sA1 TYR 26 H 0.14 0.20 0.20 -0.55 8.29 8.27 1q4sA1 TYR 26 HA -0.06 0.06 0.33 -0.75 4.56 4.14 1q4sA1 TYR 26 HB2 -0.07 0.00 0.17 -0.04 3.06 3.12 1q4sA1 TYR 26 HB3 -0.04 -0.00 0.17 -0.04 2.98 3.07 1q4sA1 TYR 26 HD2 -0.04 -0.01 -0.08 -0.04 7.15 6.98 1q4sA1 TYR 26 HE2 -0.02 0.13 -0.14 -0.04 6.85 6.77 1q4sA1 GLU 27 H 0.07 0.11 -0.08 -0.55 8.60 8.15 1q4sA1 GLU 27 HA -0.37 0.13 0.42 -0.75 4.29 3.71 1q4sA1 GLU 27 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 1q4sA1 GLU 27 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 1q4sA1 GLU 27 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1q4sA1 GLU 27 HG3 -0.08 0.11 0.04 -0.04 2.34 2.37 1q4sA1 GLN 28 H -0.09 0.19 -0.59 -0.55 8.47 7.44 1q4sA1 GLN 28 HA -0.10 0.21 0.72 -0.75 4.36 4.44 1q4sA1 GLN 28 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 1q4sA1 GLN 28 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 1q4sA1 GLN 28 HG2 -0.02 -0.00 -0.00 -0.04 2.40 2.33 1q4sA1 GLN 28 HG3 -0.04 0.06 -0.03 -0.04 2.39 2.34 1q4sA1 GLN 28 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1q4sA1 GLN 28 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1q4sA1 THR 29 H -0.18 0.24 -0.12 -0.55 8.28 7.66 1q4sA1 THR 29 HA -0.09 0.16 0.55 -0.75 4.39 4.25 1q4sA1 THR 29 HB -0.08 -0.12 0.11 -0.04 4.32 4.20 1q4sA1 THR 29 HG23 -0.04 0.07 -0.21 -0.04 1.22 1.00 1q4sA1 LEU 30 H -0.09 0.16 0.15 -0.55 8.37 8.03 1q4sA1 LEU 30 HA -0.16 0.15 0.37 -0.75 4.35 3.96 1q4sA1 LEU 30 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 1q4sA1 LEU 30 HB3 -0.07 -0.07 0.13 -0.04 1.64 1.59 1q4sA1 LEU 30 HG -0.18 -0.01 -0.39 -0.04 1.64 1.02 1q4sA1 LEU 30 HD13 -0.18 0.01 0.03 -0.04 0.93 0.75 1q4sA1 LEU 30 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 1q4sA1 ASP 31 H -0.12 0.06 -0.14 -0.55 8.40 7.65 1q4sA1 ASP 31 HA -0.53 0.08 0.36 -0.75 4.63 3.79 1q4sA1 ASP 31 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 1q4sA1 ASP 31 HB3 0.23 0.08 -0.02 -0.04 2.70 2.95 1q4sA1 GLY 32 H -0.46 0.06 -0.27 -0.55 8.43 7.21 1q4sA1 GLY 32 HA2 -1.24 0.01 0.35 -0.51 4.01 2.61 1q4sA1 GLY 32 HA3 -1.10 0.42 0.26 -0.51 4.01 3.07 1q4sA1 THR 33 H -0.32 0.61 -0.25 -0.55 8.28 7.77 1q4sA1 THR 33 HA -0.19 0.04 0.38 -0.75 4.39 3.88 1q4sA1 THR 33 HB -0.21 0.00 0.15 -0.04 4.32 4.22 1q4sA1 THR 33 HG23 -0.13 -0.03 -0.12 -0.04 1.22 0.89 1q4sA1 VAL 34 H -0.38 0.53 -0.17 -0.55 8.24 7.68 1q4sA1 VAL 34 HA -0.20 0.11 0.68 -0.75 4.13 3.96 1q4sA1 VAL 34 HB -0.29 -0.08 -0.00 -0.04 2.12 1.71 1q4sA1 VAL 34 HG13 -0.24 0.00 -0.08 -0.04 0.97 0.61 1q4sA1 VAL 34 HG23 -1.07 0.05 -0.09 -0.04 0.95 -0.20 1q4sA1 GLY 35 H -0.27 0.28 -0.33 -0.55 8.43 7.57 1q4sA1 GLY 35 HA2 0.02 0.05 0.27 -0.51 4.01 3.83 1q4sA1 GLY 35 HA3 -0.02 0.05 0.58 -0.51 4.01 4.10 1q4sA1 PHE 36 H -0.09 0.47 0.12 -0.55 8.34 8.29 1q4sA1 PHE 36 HA 0.03 0.15 0.52 -0.75 4.62 4.56 1q4sA1 PHE 36 HB2 0.06 -0.11 0.03 -0.04 3.15 3.08 1q4sA1 PHE 36 HB3 0.02 -0.00 -0.11 -0.04 3.06 2.92 1q4sA1 PHE 36 HD2 -0.01 0.01 -0.15 -0.04 7.28 7.08 1q4sA1 PHE 36 HE2 -0.04 -0.02 -0.23 -0.04 7.38 7.05 1q4sA1 PHE 36 HZ -0.04 0.00 -0.11 -0.04 7.32 7.13 1q4sA1 VAL 37 H 0.14 0.52 0.37 -0.55 8.24 8.72 1q4sA1 VAL 37 HA 0.04 0.21 1.06 -0.75 4.13 4.68 1q4sA1 VAL 37 HB 0.05 -0.08 0.09 -0.04 2.12 2.13 1q4sA1 VAL 37 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 1q4sA1 VAL 37 HG23 0.07 0.02 -0.27 -0.04 0.95 0.73 1q4sA1 ILE 38 H -0.04 0.77 0.25 -0.55 8.25 8.68 1q4sA1 ILE 38 HA -0.04 -0.00 0.78 -0.75 4.18 4.16 1q4sA1 ILE 38 HB -0.06 0.08 -0.06 -0.04 1.89 1.80 1q4sA1 ILE 38 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.32 1q4sA1 ILE 38 HG13 -0.05 -0.14 -0.17 -0.04 1.21 0.80 1q4sA1 ILE 38 HG23 -0.05 0.05 -0.27 -0.04 0.93 0.62 1q4sA1 ILE 38 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.55 1q4sA1 ASP 39 H -0.03 0.56 0.20 -0.55 8.40 8.58 1q4sA1 ASP 39 HA -0.02 0.22 0.93 -0.75 4.63 5.01 1q4sA1 ASP 39 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.62 1q4sA1 ASP 39 HB3 -0.01 -0.15 0.07 -0.04 2.70 2.56 1q4sA1 GLU 40 H -0.01 -0.00 0.20 -0.55 8.60 8.23 1q4sA1 GLU 40 HA -0.00 0.23 0.83 -0.75 4.29 4.59 1q4sA1 GLU 40 HB2 0.01 -0.09 0.05 -0.04 2.09 2.02 1q4sA1 GLU 40 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1q4sA1 GLU 40 HG2 0.00 0.07 -0.05 -0.04 2.34 2.33 1q4sA1 GLU 40 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 1q4sA1 MET 41 H 0.01 0.21 0.12 -0.55 8.47 8.27 1q4sA1 MET 41 HA 0.02 0.09 0.96 -0.75 4.52 4.83 1q4sA1 MET 41 HB2 -0.03 0.08 -0.20 -0.04 2.15 1.95 1q4sA1 MET 41 HB3 -0.01 0.02 -0.04 -0.04 2.03 1.96 1q4sA1 MET 41 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.50 1q4sA1 MET 41 HG3 0.03 0.01 -0.39 -0.04 2.56 2.17 1q4sA1 MET 41 HE3 -0.10 -0.01 -0.14 -0.04 2.10 1.81 1q4sA1 THR 42 H 0.11 0.79 0.40 -0.55 8.28 9.03 1q4sA1 THR 42 HA 0.09 0.20 0.82 -0.75 4.39 4.76 1q4sA1 THR 42 HB 0.08 0.01 0.21 -0.04 4.32 4.59 1q4sA1 THR 42 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1q4sA1 PRO 43 HA 0.37 0.20 0.41 -0.51 4.44 4.91 1q4sA1 PRO 43 HB2 0.09 0.00 -0.01 -0.04 2.28 2.32 1q4sA1 PRO 43 HB3 0.21 0.07 0.10 -0.04 2.02 2.35 1q4sA1 PRO 43 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1q4sA1 PRO 43 HG3 0.12 0.10 0.07 -0.04 2.03 2.28 1q4sA1 PRO 43 HD2 0.09 0.06 0.24 -0.04 3.68 4.03 1q4sA1 PRO 43 HD3 0.10 0.19 0.24 -0.04 3.65 4.14 1q4sA1 GLU 44 H 0.13 0.04 -0.18 -0.55 8.60 8.05 1q4sA1 GLU 44 HA -0.13 0.30 1.15 -0.75 4.29 4.86 1q4sA1 GLU 44 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1q4sA1 GLU 44 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 1q4sA1 GLU 44 HG2 -0.16 0.06 0.04 -0.04 2.34 2.24 1q4sA1 GLU 44 HG3 -0.21 0.09 -0.08 -0.04 2.34 2.09 1q4sA1 ARG 45 H 0.28 0.15 -0.23 -0.55 8.46 8.11 1q4sA1 ARG 45 HA 0.45 0.29 0.75 -0.75 4.34 5.07 1q4sA1 ARG 45 HB2 0.13 0.11 -0.20 -0.04 1.90 1.89 1q4sA1 ARG 45 HB3 0.12 -0.11 -0.07 -0.04 1.80 1.70 1q4sA1 ARG 45 HG2 0.10 -0.01 -0.22 -0.04 1.67 1.50 1q4sA1 ARG 45 HG3 0.13 0.11 0.09 -0.04 1.67 1.96 1q4sA1 ARG 45 HD2 0.06 0.00 -0.05 -0.04 3.22 3.20 1q4sA1 ARG 45 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.11 1q4sA1 ALA 46 H 0.16 0.69 0.38 -0.55 8.40 9.08 1q4sA1 ALA 46 HA 0.03 0.11 0.65 -0.75 4.34 4.38 1q4sA1 ALA 46 HB3 -0.12 0.03 0.05 -0.04 1.41 1.34 1q4sA1 THR 47 H -0.02 0.77 0.42 -0.55 8.28 8.90 1q4sA1 THR 47 HA -0.03 0.30 1.13 -0.75 4.39 5.04 1q4sA1 THR 47 HB -0.01 0.11 0.24 -0.04 4.32 4.62 1q4sA1 THR 47 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1q4sA1 ALA 48 H -0.04 0.64 0.46 -0.55 8.40 8.92 1q4sA1 ALA 48 HA -0.03 0.21 0.75 -0.75 4.34 4.51 1q4sA1 ALA 48 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 1q4sA1 SER 49 H 0.01 0.59 0.42 -0.55 8.46 8.94 1q4sA1 SER 49 HA 0.02 0.21 0.88 -0.75 4.49 4.85 1q4sA1 SER 49 HB2 0.08 -0.05 0.16 -0.04 3.95 4.10 1q4sA1 SER 49 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 1q4sA1 VAL 50 H 0.14 0.40 0.36 -0.55 8.24 8.58 1q4sA1 VAL 50 HA 0.15 0.25 0.73 -0.75 4.13 4.50 1q4sA1 VAL 50 HB 0.35 0.01 -0.24 -0.04 2.12 2.20 1q4sA1 VAL 50 HG13 0.12 -0.03 -0.13 -0.04 0.97 0.89 1q4sA1 VAL 50 HG23 0.10 0.07 -0.18 -0.04 0.95 0.91 1q4sA1 GLU 51 H 0.05 0.29 0.19 -0.55 8.60 8.59 1q4sA1 GLU 51 HA -0.50 0.12 0.95 -0.75 4.29 4.10 1q4sA1 GLU 51 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 1q4sA1 GLU 51 HB3 -0.05 0.02 0.17 -0.04 1.99 2.09 1q4sA1 GLU 51 HG2 -0.16 0.13 -0.19 -0.04 2.34 2.07 1q4sA1 GLU 51 HG3 -0.44 0.01 0.10 -0.04 2.34 1.98 1q4sA1 VAL 52 H -0.22 0.63 0.29 -0.55 8.24 8.39 1q4sA1 VAL 52 HA -0.06 0.03 0.42 -0.75 4.13 3.76 1q4sA1 VAL 52 HB -0.07 -0.16 -0.01 -0.04 2.12 1.84 1q4sA1 VAL 52 HG13 -0.03 0.02 -0.33 -0.04 0.97 0.59 1q4sA1 VAL 52 HG23 -0.04 -0.01 -0.39 -0.04 0.95 0.46 1q4sA1 THR 53 H -0.05 0.19 0.25 -0.55 8.28 8.12 1q4sA1 THR 53 HA -0.04 0.21 0.73 -0.75 4.39 4.53 1q4sA1 THR 53 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 1q4sA1 THR 53 HG23 -0.05 0.09 -0.16 -0.04 1.22 1.05 1q4sA1 ASP 54 H -0.03 0.21 0.16 -0.55 8.40 8.18 1q4sA1 ASP 54 HA -0.02 0.12 0.36 -0.75 4.63 4.33 1q4sA1 ASP 54 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 1q4sA1 ASP 54 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.66 1q4sA1 THR 55 H -0.05 0.07 -0.21 -0.55 8.28 7.55 1q4sA1 THR 55 HA -0.06 0.09 0.39 -0.75 4.39 4.06 1q4sA1 THR 55 HB -0.08 0.05 -0.02 -0.04 4.32 4.23 1q4sA1 THR 55 HG23 -0.10 0.04 -0.04 -0.04 1.22 1.08 1q4sA1 LEU 56 H -0.05 0.26 -0.41 -0.55 8.37 7.62 1q4sA1 LEU 56 HA -0.06 0.10 0.69 -0.75 4.35 4.33 1q4sA1 LEU 56 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 1q4sA1 LEU 56 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 1q4sA1 LEU 56 HG -0.05 -0.13 0.06 -0.04 1.64 1.48 1q4sA1 LEU 56 HD13 0.01 0.05 -0.05 -0.04 0.93 0.89 1q4sA1 LEU 56 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1q4sA1 ARG 57 H -0.01 0.44 -0.23 -0.55 8.46 8.11 1q4sA1 ARG 57 HA 0.06 0.01 1.11 -0.75 4.34 4.76 1q4sA1 ARG 57 HB2 0.01 0.06 -0.05 -0.04 1.90 1.88 1q4sA1 ARG 57 HB3 0.03 -0.02 -0.16 -0.04 1.80 1.61 1q4sA1 ARG 57 HG2 0.01 -0.06 -0.41 -0.04 1.67 1.17 1q4sA1 ARG 57 HG3 -0.01 0.11 -0.12 -0.04 1.67 1.60 1q4sA1 ARG 57 HD2 -0.01 -0.11 -0.13 -0.04 3.22 2.93 1q4sA1 ARG 57 HD3 0.02 0.01 -0.20 -0.04 3.22 3.00 1q4sA1 GLN 58 H 0.06 0.49 0.20 -0.55 8.47 8.69 1q4sA1 GLN 58 HA 0.12 0.23 0.76 -0.75 4.36 4.71 1q4sA1 GLN 58 HB2 0.06 -0.12 0.17 -0.04 2.15 2.22 1q4sA1 GLN 58 HB3 -0.12 0.02 0.12 -0.04 2.02 2.00 1q4sA1 GLN 58 HG2 -0.16 -0.09 0.00 -0.04 2.40 2.12 1q4sA1 GLN 58 HG3 0.02 0.29 -0.01 -0.04 2.39 2.65 1q4sA1 GLN 58 HE21 0.12 0.05 -0.05 -0.04 6.97 7.04 1q4sA1 GLN 58 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1q4sA1 ARG 59 H -0.12 0.15 0.15 -0.55 8.46 8.09 1q4sA1 ARG 59 HA -0.19 0.16 0.37 -0.75 4.34 3.94 1q4sA1 ARG 59 HB2 -0.47 0.05 0.11 -0.04 1.90 1.55 1q4sA1 ARG 59 HB3 -0.27 0.02 0.13 -0.04 1.80 1.64 1q4sA1 ARG 59 HG2 -0.48 -0.07 0.10 -0.04 1.67 1.18 1q4sA1 ARG 59 HG3 -1.86 0.03 -0.13 -0.04 1.67 -0.33 1q4sA1 ARG 59 HD2 -0.67 0.03 -0.01 -0.04 3.22 2.53 1q4sA1 ARG 59 HD3 -0.31 0.01 0.03 -0.04 3.22 2.91 1q4sA1 TRP 60 H 0.00 -0.01 -0.31 -0.55 7.97 7.10 1q4sA1 TRP 60 HA -0.01 0.22 0.61 -0.75 4.62 4.68 1q4sA1 TRP 60 HB2 -0.03 -0.06 0.02 -0.04 3.23 3.12 1q4sA1 TRP 60 HB3 -0.02 0.06 0.15 -0.04 3.23 3.38 1q4sA1 TRP 60 HD1 -0.06 -0.05 0.02 -0.04 7.22 7.09 1q4sA1 TRP 60 HE1 -0.04 0.01 0.01 -0.04 10.20 10.14 1q4sA1 TRP 60 HE3 -0.01 0.04 0.02 -0.04 7.59 7.59 1q4sA1 TRP 60 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.38 1q4sA1 TRP 60 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1q4sA1 TRP 60 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 1q4sA1 GLY 61 H 0.04 0.42 -0.41 -0.55 8.43 7.94 1q4sA1 GLY 61 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 1q4sA1 GLY 61 HA3 0.07 0.14 0.58 -0.51 4.01 4.30 1q4sA1 LEU 62 H 0.12 -0.06 -0.31 -0.55 8.37 7.57 1q4sA1 LEU 62 HA 0.06 0.34 1.05 -0.75 4.35 5.05 1q4sA1 LEU 62 HB2 0.06 -0.08 -0.10 -0.04 1.64 1.48 1q4sA1 LEU 62 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 1q4sA1 LEU 62 HG 0.10 0.02 -0.22 -0.04 1.64 1.49 1q4sA1 LEU 62 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1q4sA1 LEU 62 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 1q4sA1 VAL 63 H 0.07 0.66 0.26 -0.55 8.24 8.68 1q4sA1 VAL 63 HA 0.00 0.12 0.35 -0.75 4.13 3.85 1q4sA1 VAL 63 HB 0.01 -0.11 0.11 -0.04 2.12 2.09 1q4sA1 VAL 63 HG13 -0.49 0.03 -0.17 -0.04 0.97 0.30 1q4sA1 VAL 63 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.73 1q4sA1 HIS 64 H 0.11 0.69 0.41 -0.55 8.41 9.08 1q4sA1 HIS 64 HA 0.02 -0.01 0.45 -0.75 4.63 4.34 1q4sA1 HIS 64 HB2 -0.01 0.20 -0.14 -0.04 3.26 3.28 1q4sA1 HIS 64 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.11 1q4sA1 HIS 64 HD2 0.00 0.14 -0.10 -0.04 6.97 6.97 1q4sA1 HIS 64 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 1q4sA1 GLY 65 H -0.20 0.17 0.17 -0.55 8.43 8.03 1q4sA1 GLY 65 HA2 -0.02 0.11 0.32 -0.51 4.01 3.92 1q4sA1 GLY 65 HA3 -0.30 0.08 0.35 -0.51 4.01 3.62 1q4sA1 GLY 66 H 0.92 0.10 -0.22 -0.55 8.43 8.69 1q4sA1 GLY 66 HA2 0.23 0.05 0.26 -0.51 4.01 4.04 1q4sA1 GLY 66 HA3 0.12 0.09 0.21 -0.51 4.01 3.92 1q4sA1 ALA 67 H 0.20 0.39 -0.64 -0.55 8.40 7.81 1q4sA1 ALA 67 HA 0.10 0.04 0.35 -0.75 4.34 4.08 1q4sA1 ALA 67 HB3 -0.07 0.05 0.04 -0.04 1.41 1.39 1q4sA1 TYR 68 H 0.24 0.40 -0.15 -0.55 8.29 8.23 1q4sA1 TYR 68 HA 0.05 0.05 0.33 -0.75 4.56 4.23 1q4sA1 TYR 68 HB2 0.30 0.09 -0.01 -0.04 3.06 3.40 1q4sA1 TYR 68 HB3 0.07 -0.04 -0.12 -0.04 2.98 2.85 1q4sA1 TYR 68 HD2 0.13 0.03 -0.06 -0.04 7.15 7.21 1q4sA1 TYR 68 HE2 0.04 0.07 -0.20 -0.04 6.85 6.72 1q4sA1 CYS 69 H 0.32 0.41 -0.21 -0.55 8.50 8.47 1q4sA1 CYS 69 HA 0.08 0.01 0.23 -0.75 4.58 4.14 1q4sA1 CYS 69 HB2 0.15 0.11 0.02 -0.04 2.97 3.20 1q4sA1 CYS 69 HB3 0.09 -0.02 -0.09 -0.04 2.97 2.91 1q4sA1 ALA 70 H 0.13 0.60 -0.31 -0.55 8.40 8.27 1q4sA1 ALA 70 HA 0.07 -0.01 0.39 -0.75 4.34 4.03 1q4sA1 ALA 70 HB3 0.24 0.02 0.02 -0.04 1.41 1.64 1q4sA1 LEU 71 H -0.09 0.56 -0.22 -0.55 8.37 8.07 1q4sA1 LEU 71 HA -1.13 0.02 0.36 -0.75 4.35 2.83 1q4sA1 LEU 71 HB2 -0.65 0.07 -0.01 -0.04 1.64 1.01 1q4sA1 LEU 71 HB3 -0.22 0.07 0.04 -0.04 1.64 1.49 1q4sA1 LEU 71 HG -0.27 -0.02 -0.31 -0.04 1.64 1.00 1q4sA1 LEU 71 HD13 -0.76 -0.02 -0.12 -0.04 0.93 -0.01 1q4sA1 LEU 71 HD23 -0.14 0.00 -0.25 -0.04 0.89 0.46 1q4sA1 ALA 72 H -0.09 0.58 -0.23 -0.55 8.40 8.11 1q4sA1 ALA 72 HA -0.12 -0.00 0.20 -0.75 4.34 3.66 1q4sA1 ALA 72 HB3 -0.05 0.04 -0.07 -0.04 1.41 1.29 1q4sA1 GLU 73 H -0.06 0.53 -0.32 -0.55 8.60 8.21 1q4sA1 GLU 73 HA -0.07 -0.01 0.30 -0.75 4.29 3.76 1q4sA1 GLU 73 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 1q4sA1 GLU 73 HB3 -0.00 0.06 0.13 -0.04 1.99 2.14 1q4sA1 GLU 73 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 1q4sA1 GLU 73 HG3 -0.03 -0.05 -0.33 -0.04 2.34 1.89 1q4sA1 MET 74 H -0.08 0.71 -0.09 -0.55 8.47 8.46 1q4sA1 MET 74 HA -0.06 -0.01 0.42 -0.75 4.52 4.11 1q4sA1 MET 74 HB2 0.06 -0.02 0.08 -0.04 2.15 2.22 1q4sA1 MET 74 HB3 -0.10 0.10 0.08 -0.04 2.03 2.07 1q4sA1 MET 74 HG2 -0.02 -0.04 -0.00 -0.04 2.63 2.53 1q4sA1 MET 74 HG3 0.10 -0.07 -0.05 -0.04 2.56 2.50 1q4sA1 MET 74 HE3 0.02 0.01 -0.18 -0.04 2.10 1.91 1q4sA1 LEU 75 H -0.20 0.64 -0.25 -0.55 8.37 8.02 1q4sA1 LEU 75 HA -0.21 0.02 0.27 -0.75 4.35 3.68 1q4sA1 LEU 75 HB2 -0.20 0.01 -0.07 -0.04 1.64 1.34 1q4sA1 LEU 75 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.40 1q4sA1 LEU 75 HG -0.28 -0.01 -0.33 -0.04 1.64 0.97 1q4sA1 LEU 75 HD13 -0.15 -0.02 -0.25 -0.04 0.93 0.48 1q4sA1 LEU 75 HD23 -0.11 0.02 -0.31 -0.04 0.89 0.45 1q4sA1 ALA 76 H -0.27 0.62 -0.16 -0.55 8.40 8.04 1q4sA1 ALA 76 HA -1.17 0.03 0.27 -0.75 4.34 2.72 1q4sA1 ALA 76 HB3 -0.28 -0.00 -0.04 -0.04 1.41 1.05 1q4sA1 THR 77 H -0.22 0.51 -0.31 -0.55 8.28 7.72 1q4sA1 THR 77 HA -0.14 0.03 0.34 -0.75 4.39 3.87 1q4sA1 THR 77 HB -0.10 0.04 0.08 -0.04 4.32 4.31 1q4sA1 THR 77 HG23 -0.06 -0.04 -0.19 -0.04 1.22 0.88 1q4sA1 GLU 78 H -0.18 0.95 0.02 -0.55 8.60 8.84 1q4sA1 GLU 78 HA -0.12 -0.01 0.50 -0.75 4.29 3.91 1q4sA1 GLU 78 HB2 -0.14 0.14 0.07 -0.04 2.09 2.11 1q4sA1 GLU 78 HB3 -0.12 -0.01 0.02 -0.04 1.99 1.84 1q4sA1 GLU 78 HG2 -0.09 -0.01 0.05 -0.04 2.34 2.25 1q4sA1 GLU 78 HG3 -0.08 -0.07 -0.01 -0.04 2.34 2.13 1q4sA1 ALA 79 H -0.36 0.64 -0.31 -0.55 8.40 7.82 1q4sA1 ALA 79 HA -0.14 0.02 0.34 -0.75 4.34 3.80 1q4sA1 ALA 79 HB3 -0.81 0.02 -0.02 -0.04 1.41 0.56 1q4sA1 THR 80 H -0.19 0.34 -0.50 -0.55 8.28 7.38 1q4sA1 THR 80 HA -0.18 0.07 0.48 -0.75 4.39 4.01 1q4sA1 THR 80 HB -0.17 0.07 0.06 -0.04 4.32 4.24 1q4sA1 THR 80 HG23 -1.05 -0.02 -0.14 -0.04 1.22 -0.03 1q4sA1 VAL 81 H -0.14 0.60 -0.02 -0.55 8.24 8.13 1q4sA1 VAL 81 HA -0.08 -0.05 0.30 -0.75 4.13 3.55 1q4sA1 VAL 81 HB -0.09 0.13 0.23 -0.04 2.12 2.35 1q4sA1 VAL 81 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1q4sA1 VAL 81 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 1q4sA1 ALA 82 H -0.05 0.68 -0.25 -0.55 8.40 8.23 1q4sA1 ALA 82 HA -0.00 -0.04 0.28 -0.75 4.34 3.82 1q4sA1 ALA 82 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1q4sA1 VAL 83 H -0.01 0.39 -0.49 -0.55 8.24 7.58 1q4sA1 VAL 83 HA 0.09 0.12 0.76 -0.75 4.13 4.35 1q4sA1 VAL 83 HB 0.06 0.10 0.13 -0.04 2.12 2.38 1q4sA1 VAL 83 HG13 0.31 -0.02 -0.10 -0.04 0.97 1.12 1q4sA1 VAL 83 HG23 0.33 0.02 -0.01 -0.04 0.95 1.25 1q4sA1 VAL 84 H -0.13 0.52 0.07 -0.55 8.24 8.15 1q4sA1 VAL 84 HA 0.00 0.23 0.82 -0.75 4.13 4.43 1q4sA1 VAL 84 HB -0.08 -0.03 -0.03 -0.04 2.12 1.94 1q4sA1 VAL 84 HG13 -0.33 0.04 -0.10 -0.04 0.97 0.54 1q4sA1 VAL 84 HG23 -0.17 0.05 -0.42 -0.04 0.95 0.37 1q4sA1 HIS 85 H 0.08 0.60 -0.08 -0.55 8.41 8.46 1q4sA1 HIS 85 HA -0.04 0.31 0.52 -0.75 4.63 4.67 1q4sA1 HIS 85 HB2 -0.03 0.06 0.12 -0.04 3.26 3.37 1q4sA1 HIS 85 HB3 -0.01 0.00 0.06 -0.04 3.20 3.21 1q4sA1 HIS 85 HD2 -0.02 -0.03 0.06 -0.04 6.97 6.94 1q4sA1 HIS 85 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 1q4sA1 GLU 86 H 0.11 0.25 -0.19 -0.55 8.60 8.23 1q4sA1 GLU 86 HA 0.03 0.07 0.41 -0.75 4.29 4.05 1q4sA1 GLU 86 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 1q4sA1 GLU 86 HB3 0.08 0.05 0.10 -0.04 1.99 2.18 1q4sA1 GLU 86 HG2 0.04 0.14 -0.19 -0.04 2.34 2.30 1q4sA1 GLU 86 HG3 0.03 -0.06 -0.24 -0.04 2.34 2.03 1q4sA1 LYS 87 H -0.01 0.21 -1.11 -0.55 8.42 6.95 1q4sA1 LYS 87 HA -0.00 0.19 0.92 -0.75 4.32 4.67 1q4sA1 LYS 87 HB2 0.00 0.05 0.09 -0.04 1.87 1.96 1q4sA1 LYS 87 HB3 0.02 -0.06 0.18 -0.04 1.79 1.88 1q4sA1 LYS 87 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1q4sA1 LYS 87 HG3 0.04 0.17 0.04 -0.04 1.46 1.67 1q4sA1 LYS 87 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.63 1q4sA1 LYS 87 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1q4sA1 LYS 87 HE2 0.14 -0.05 -0.06 -0.04 2.99 2.98 1q4sA1 LYS 87 HE3 0.08 -0.06 -0.02 -0.04 2.99 2.94 1q4sA1 GLY 88 H -0.11 0.55 -0.33 -0.55 8.43 7.99 1q4sA1 GLY 88 HA2 -0.14 0.00 0.35 -0.51 4.01 3.71 1q4sA1 GLY 88 HA3 -0.06 0.03 0.49 -0.51 4.01 3.95 1q4sA1 MET 89 H -0.09 0.53 -0.00 -0.55 8.47 8.36 1q4sA1 MET 89 HA -0.05 0.10 1.18 -0.75 4.52 5.00 1q4sA1 MET 89 HB2 -0.08 -0.13 -0.27 -0.04 2.15 1.64 1q4sA1 MET 89 HB3 -0.05 0.06 -0.03 -0.04 2.03 1.96 1q4sA1 MET 89 HG2 -0.03 0.07 -0.25 -0.04 2.63 2.38 1q4sA1 MET 89 HG3 -0.02 -0.05 -0.14 -0.04 2.56 2.31 1q4sA1 MET 89 HE3 0.00 0.01 -0.29 -0.04 2.10 1.78 1q4sA1 MET 90 H -0.04 1.46 0.47 -0.55 8.47 9.82 1q4sA1 MET 90 HA -0.00 0.13 0.82 -0.75 4.52 4.71 1q4sA1 MET 90 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1q4sA1 MET 90 HB3 -0.01 -0.05 -0.08 -0.04 2.03 1.85 1q4sA1 MET 90 HG2 -0.01 -0.09 -0.19 -0.04 2.63 2.30 1q4sA1 MET 90 HG3 -0.02 0.17 -0.26 -0.04 2.56 2.41 1q4sA1 MET 90 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.94 1q4sA1 ALA 91 H -0.02 0.21 0.12 -0.55 8.40 8.16 1q4sA1 ALA 91 HA -0.06 0.45 0.88 -0.75 4.34 4.86 1q4sA1 ALA 91 HB3 -0.14 -0.01 -0.10 -0.04 1.41 1.13 1q4sA1 VAL 92 H -0.01 0.54 0.22 -0.55 8.24 8.44 1q4sA1 VAL 92 HA -0.02 0.12 0.83 -0.75 4.13 4.31 1q4sA1 VAL 92 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1q4sA1 VAL 92 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.71 1q4sA1 VAL 92 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1q4sA1 GLY 93 H -0.01 0.10 0.12 -0.55 8.43 8.09 1q4sA1 GLY 93 HA2 0.01 0.08 0.52 -0.51 4.01 4.11 1q4sA1 GLY 93 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 1q4sA1 GLN 94 H 0.03 0.66 0.54 -0.55 8.47 9.15 1q4sA1 GLN 94 HA 0.03 0.17 0.89 -0.75 4.36 4.70 1q4sA1 GLN 94 HB2 0.06 -0.08 0.01 -0.04 2.15 2.10 1q4sA1 GLN 94 HB3 0.07 0.02 -0.02 -0.04 2.02 2.05 1q4sA1 GLN 94 HG2 0.06 -0.03 -0.14 -0.04 2.40 2.25 1q4sA1 GLN 94 HG3 0.04 0.01 0.09 -0.04 2.39 2.49 1q4sA1 GLN 94 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 1q4sA1 GLN 94 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 1q4sA1 SER 95 H 0.03 0.44 0.39 -0.55 8.46 8.77 1q4sA1 SER 95 HA 0.04 0.15 0.70 -0.75 4.49 4.62 1q4sA1 SER 95 HB2 0.06 0.12 -0.05 -0.04 3.95 4.03 1q4sA1 SER 95 HB3 0.08 -0.07 0.04 -0.04 3.93 3.95 1q4sA1 ASN 96 H 0.04 0.28 0.08 -0.55 8.53 8.38 1q4sA1 ASN 96 HA 0.00 0.26 0.91 -0.75 4.76 5.18 1q4sA1 ASN 96 HB2 0.01 0.01 -0.10 -0.04 2.88 2.75 1q4sA1 ASN 96 HB3 0.03 -0.01 0.08 -0.04 2.79 2.85 1q4sA1 ASN 96 HD21 0.02 0.17 -0.01 -0.04 7.03 7.16 1q4sA1 ASN 96 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.59 1q4sA1 HIS 97 H 0.07 0.61 0.18 -0.55 8.41 8.72 1q4sA1 HIS 97 HA -0.02 0.18 1.00 -0.75 4.63 5.04 1q4sA1 HIS 97 HB2 0.02 0.02 -0.01 -0.04 3.26 3.25 1q4sA1 HIS 97 HB3 0.02 -0.03 0.21 -0.04 3.20 3.36 1q4sA1 HIS 97 HD2 -0.06 0.07 -0.08 -0.04 6.97 6.86 1q4sA1 HIS 97 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1q4sA1 THR 98 H 0.06 0.23 0.12 -0.55 8.28 8.15 1q4sA1 THR 98 HA -0.32 0.40 1.14 -0.75 4.39 4.85 1q4sA1 THR 98 HB -0.19 -0.03 0.05 -0.04 4.32 4.11 1q4sA1 THR 98 HG23 -0.54 -0.00 -0.24 -0.04 1.22 0.39 1q4sA1 SER 99 H -0.57 0.67 0.39 -0.55 8.46 8.40 1q4sA1 SER 99 HA -0.47 0.14 0.91 -0.75 4.49 4.32 1q4sA1 SER 99 HB2 -0.42 -0.04 0.09 -0.04 3.95 3.54 1q4sA1 SER 99 HB3 -0.13 0.05 -0.01 -0.04 3.93 3.80 1q4sA1 PHE 100 H -0.21 0.19 0.13 -0.55 8.34 7.90 1q4sA1 PHE 100 HA -0.48 0.14 0.93 -0.75 4.62 4.46 1q4sA1 PHE 100 HB2 -0.10 0.01 0.14 -0.04 3.15 3.15 1q4sA1 PHE 100 HB3 -0.21 0.04 -0.03 -0.04 3.06 2.82 1q4sA1 PHE 100 HD2 -0.33 0.05 -0.03 -0.04 7.28 6.94 1q4sA1 PHE 100 HE2 0.02 0.04 -0.02 -0.04 7.38 7.38 1q4sA1 PHE 100 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.21 1q4sA1 PHE 101 H -0.29 0.64 0.37 -0.55 8.34 8.51 1q4sA1 PHE 101 HA 0.01 0.12 0.83 -0.75 4.62 4.82 1q4sA1 PHE 101 HB2 -0.02 0.15 -0.00 -0.04 3.15 3.24 1q4sA1 PHE 101 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.99 1q4sA1 PHE 101 HD2 -0.03 0.07 -0.29 -0.04 7.28 7.00 1q4sA1 PHE 101 HE2 -0.05 -0.02 -0.14 -0.04 7.38 7.13 1q4sA1 PHE 101 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.11 1q4sA1 ARG 102 H 0.07 0.57 0.36 -0.55 8.46 8.90 1q4sA1 ARG 102 HA 0.08 0.14 0.71 -0.75 4.34 4.51 1q4sA1 ARG 102 HB2 0.09 0.06 -0.02 -0.04 1.90 1.99 1q4sA1 ARG 102 HB3 0.10 -0.03 0.05 -0.04 1.80 1.88 1q4sA1 ARG 102 HG2 0.08 0.13 -0.30 -0.04 1.67 1.54 1q4sA1 ARG 102 HG3 0.06 0.00 0.06 -0.04 1.67 1.75 1q4sA1 ARG 102 HD2 0.07 -0.11 -0.10 -0.04 3.22 3.03 1q4sA1 ARG 102 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.19 1q4sA1 PRO 103 HA 0.11 0.08 0.45 -0.51 4.44 4.57 1q4sA1 PRO 103 HB2 0.06 0.02 -0.18 -0.04 2.28 2.15 1q4sA1 PRO 103 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 1q4sA1 PRO 103 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 1q4sA1 PRO 103 HG3 0.03 0.06 0.03 -0.04 2.03 2.10 1q4sA1 PRO 103 HD2 0.05 0.11 0.22 -0.04 3.68 4.02 1q4sA1 PRO 103 HD3 0.04 0.19 0.12 -0.04 3.65 3.97 1q4sA1 VAL 104 H 0.20 0.19 0.19 -0.55 8.24 8.28 1q4sA1 VAL 104 HA 0.10 0.20 0.99 -0.75 4.13 4.66 1q4sA1 VAL 104 HB 0.15 -0.05 0.05 -0.04 2.12 2.23 1q4sA1 VAL 104 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 1q4sA1 VAL 104 HG23 0.22 0.03 -0.17 -0.04 0.95 0.98 1q4sA1 LYS 105 H 0.06 0.11 0.18 -0.55 8.42 8.21 1q4sA1 LYS 105 HA 0.05 0.23 0.97 -0.75 4.32 4.82 1q4sA1 LYS 105 HB2 0.05 -0.02 -0.03 -0.04 1.87 1.83 1q4sA1 LYS 105 HB3 0.04 -0.03 0.09 -0.04 1.79 1.84 1q4sA1 LYS 105 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1q4sA1 LYS 105 HG3 0.04 0.21 0.08 -0.04 1.46 1.74 1q4sA1 LYS 105 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1q4sA1 LYS 105 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1q4sA1 LYS 105 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1q4sA1 LYS 105 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1q4sA1 GLU 106 H 0.03 0.11 0.21 -0.55 8.60 8.41 1q4sA1 GLU 106 HA -0.01 0.17 0.49 -0.75 4.29 4.18 1q4sA1 GLU 106 HB2 -0.01 -0.00 0.14 -0.04 2.09 2.18 1q4sA1 GLU 106 HB3 0.01 0.15 -0.26 -0.04 1.99 1.85 1q4sA1 GLU 106 HG2 0.02 -0.09 -0.07 -0.04 2.34 2.16 1q4sA1 GLU 106 HG3 0.02 -0.00 -0.24 -0.04 2.34 2.08 1q4sA1 GLY 107 H -0.05 0.28 0.19 -0.55 8.43 8.31 1q4sA1 GLY 107 HA2 -0.01 0.06 0.40 -0.51 4.01 3.96 1q4sA1 GLY 107 HA3 0.07 0.05 0.89 -0.51 4.01 4.51 1q4sA1 HIS 108 H 0.18 0.19 0.30 -0.55 8.41 8.53 1q4sA1 HIS 108 HA 0.02 0.19 1.03 -0.75 4.63 5.12 1q4sA1 HIS 108 HB2 0.02 -0.06 -0.13 -0.04 3.26 3.05 1q4sA1 HIS 108 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 1q4sA1 HIS 108 HD2 0.02 -0.02 -0.33 -0.04 6.97 6.60 1q4sA1 HIS 108 HE1 0.01 0.00 -0.06 -0.04 7.75 7.67 1q4sA1 VAL 109 H 0.13 0.53 0.32 -0.55 8.24 8.67 1q4sA1 VAL 109 HA 0.10 0.31 0.89 -0.75 4.13 4.67 1q4sA1 VAL 109 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 1q4sA1 VAL 109 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 1q4sA1 VAL 109 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.61 1q4sA1 ARG 110 H 0.07 0.66 0.32 -0.55 8.46 8.95 1q4sA1 ARG 110 HA 0.02 0.24 1.26 -0.75 4.34 5.11 1q4sA1 ARG 110 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 1q4sA1 ARG 110 HB3 0.01 0.05 0.02 -0.04 1.80 1.85 1q4sA1 ARG 110 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1q4sA1 ARG 110 HG3 0.05 -0.13 -0.42 -0.04 1.67 1.13 1q4sA1 ARG 110 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.10 1q4sA1 ARG 110 HD3 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1q4sA1 ALA 111 H -0.02 0.87 0.42 -0.55 8.40 9.13 1q4sA1 ALA 111 HA 0.01 0.45 1.28 -0.75 4.34 5.32 1q4sA1 ALA 111 HB3 -0.07 -0.04 -0.10 -0.04 1.41 1.16 1q4sA1 GLU 112 H 0.01 0.55 0.41 -0.55 8.60 9.03 1q4sA1 GLU 112 HA 0.01 0.27 1.25 -0.75 4.29 5.07 1q4sA1 GLU 112 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.05 1q4sA1 GLU 112 HB3 0.04 -0.06 0.18 -0.04 1.99 2.11 1q4sA1 GLU 112 HG2 0.07 -0.02 -0.35 -0.04 2.34 2.01 1q4sA1 GLU 112 HG3 0.05 0.07 -0.02 -0.04 2.34 2.41 1q4sA1 ALA 113 H 0.03 0.83 0.36 -0.55 8.40 9.08 1q4sA1 ALA 113 HA 0.14 0.26 0.98 -0.75 4.34 4.97 1q4sA1 ALA 113 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.23 1q4sA1 VAL 114 H 0.27 0.56 0.34 -0.55 8.24 8.86 1q4sA1 VAL 114 HA 0.25 0.24 1.05 -0.75 4.13 4.92 1q4sA1 VAL 114 HB 0.12 -0.04 0.23 -0.04 2.12 2.39 1q4sA1 VAL 114 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1q4sA1 VAL 114 HG23 0.10 -0.00 -0.13 -0.04 0.95 0.88 1q4sA1 ARG 115 H -0.07 0.72 0.27 -0.55 8.46 8.83 1q4sA1 ARG 115 HA -0.79 0.04 0.72 -0.75 4.34 3.55 1q4sA1 ARG 115 HB2 -1.97 0.04 0.07 -0.04 1.90 -0.00 1q4sA1 ARG 115 HB3 -0.60 -0.03 0.22 -0.04 1.80 1.35 1q4sA1 ARG 115 HG2 -0.75 -0.12 -0.24 -0.04 1.67 0.52 1q4sA1 ARG 115 HG3 -1.50 -0.01 0.03 -0.04 1.67 0.14 1q4sA1 ARG 115 HD2 -1.35 -0.04 -0.04 -0.04 3.22 1.75 1q4sA1 ARG 115 HD3 -0.80 0.30 0.10 -0.04 3.22 2.78 1q4sA1 ILE 116 H -0.22 0.85 0.58 -0.55 8.25 8.91 1q4sA1 ILE 116 HA -0.12 0.32 1.35 -0.75 4.18 4.97 1q4sA1 ILE 116 HB -0.03 -0.04 0.13 -0.04 1.89 1.91 1q4sA1 ILE 116 HG12 0.36 -0.02 -0.15 -0.04 1.49 1.64 1q4sA1 ILE 116 HG13 0.10 -0.00 -0.13 -0.04 1.21 1.14 1q4sA1 ILE 116 HG23 0.03 0.03 -0.12 -0.04 0.93 0.82 1q4sA1 ILE 116 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.64 1q4sA1 HIS 117 H -0.21 0.32 0.33 -0.55 8.41 8.31 1q4sA1 HIS 117 HA -0.23 0.13 0.70 -0.75 4.63 4.48 1q4sA1 HIS 117 HB2 -0.14 0.16 -0.16 -0.04 3.26 3.08 1q4sA1 HIS 117 HB3 -0.03 -0.09 0.01 -0.04 3.20 3.05 1q4sA1 HIS 117 HD2 0.06 -0.02 -0.15 -0.04 6.97 6.81 1q4sA1 HIS 117 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.62 1q4sA1 ALA 118 H -0.76 0.21 0.05 -0.55 8.40 7.35 1q4sA1 ALA 118 HA -1.45 0.16 1.04 -0.75 4.34 3.34 1q4sA1 ALA 118 HB3 -1.30 0.02 0.08 -0.04 1.41 0.17 1q4sA1 GLY 119 H -0.52 0.56 0.15 -0.55 8.43 8.08 1q4sA1 GLY 119 HA2 -0.14 0.13 0.67 -0.51 4.01 4.16 1q4sA1 GLY 119 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 1q4sA1 SER 120 H 0.07 0.10 0.18 -0.55 8.46 8.27 1q4sA1 SER 120 HA 0.15 0.21 0.52 -0.75 4.49 4.62 1q4sA1 SER 120 HB2 0.07 0.06 0.09 -0.04 3.95 4.13 1q4sA1 SER 120 HB3 0.06 0.01 0.11 -0.04 3.93 4.06 1q4sA1 THR 121 H 0.13 -0.09 -0.05 -0.55 8.28 7.72 1q4sA1 THR 121 HA 0.09 0.53 1.22 -0.75 4.39 5.48 1q4sA1 THR 121 HB 0.07 0.02 0.15 -0.04 4.32 4.52 1q4sA1 THR 121 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 1q4sA1 THR 122 H 0.22 -0.03 -0.10 -0.55 8.28 7.82 1q4sA1 THR 122 HA 0.23 0.43 0.94 -0.75 4.39 5.23 1q4sA1 THR 122 HB 0.26 -0.12 0.00 -0.04 4.32 4.43 1q4sA1 THR 122 HG23 0.27 0.00 -0.21 -0.04 1.22 1.25 1q4sA1 TRP 123 H 0.40 0.59 0.31 -0.55 7.97 8.73 1q4sA1 TRP 123 HA -0.06 0.19 1.09 -0.75 4.62 5.09 1q4sA1 TRP 123 HB2 0.22 -0.05 0.06 -0.04 3.23 3.42 1q4sA1 TRP 123 HB3 -0.04 0.02 0.05 -0.04 3.23 3.23 1q4sA1 TRP 123 HD1 -0.01 -0.14 -0.71 -0.04 7.22 6.32 1q4sA1 TRP 123 HE1 -0.02 0.15 -0.16 -0.04 10.20 10.13 1q4sA1 TRP 123 HE3 0.26 -0.03 -0.06 -0.04 7.59 7.72 1q4sA1 TRP 123 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.36 1q4sA1 TRP 123 HZ3 0.32 0.14 0.01 -0.04 7.13 7.56 1q4sA1 TRP 123 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1q4sA1 PHE 124 H 0.06 0.64 0.44 -0.55 8.34 8.93 1q4sA1 PHE 124 HA 0.23 0.36 1.22 -0.75 4.62 5.68 1q4sA1 PHE 124 HB2 0.17 -0.02 -0.18 -0.04 3.15 3.07 1q4sA1 PHE 124 HB3 0.07 -0.09 0.10 -0.04 3.06 3.10 1q4sA1 PHE 124 HD2 0.08 -0.05 -0.23 -0.04 7.28 7.04 1q4sA1 PHE 124 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1q4sA1 PHE 124 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.21 1q4sA1 TRP 125 H -0.03 0.66 0.40 -0.55 7.97 8.45 1q4sA1 TRP 125 HA 0.12 0.25 1.15 -0.75 4.62 5.38 1q4sA1 TRP 125 HB2 -0.05 -0.06 0.02 -0.04 3.23 3.10 1q4sA1 TRP 125 HB3 0.02 -0.00 -0.16 -0.04 3.23 3.04 1q4sA1 TRP 125 HD1 0.09 0.01 -0.27 -0.04 7.22 7.01 1q4sA1 TRP 125 HE1 0.39 0.00 -0.16 -0.04 10.20 10.39 1q4sA1 TRP 125 HE3 0.06 -0.11 -0.69 -0.04 7.59 6.82 1q4sA1 TRP 125 HZ2 0.50 0.06 -0.32 -0.04 7.44 7.64 1q4sA1 TRP 125 HZ3 0.07 -0.03 -0.66 -0.04 7.13 6.47 1q4sA1 TRP 125 HH2 0.18 0.16 -0.34 -0.04 7.19 7.15 1q4sA1 ASP 126 H 0.25 0.64 0.36 -0.55 8.40 9.10 1q4sA1 ASP 126 HA 0.14 0.15 1.03 -0.75 4.63 5.20 1q4sA1 ASP 126 HB2 0.14 0.05 0.26 -0.04 2.71 3.12 1q4sA1 ASP 126 HB3 0.11 0.01 0.02 -0.04 2.70 2.80 1q4sA1 VAL 127 H 0.04 0.79 0.42 -0.55 8.24 8.94 1q4sA1 VAL 127 HA 0.06 0.43 1.28 -0.75 4.13 5.15 1q4sA1 VAL 127 HB -0.02 -0.10 0.10 -0.04 2.12 2.06 1q4sA1 VAL 127 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.62 1q4sA1 VAL 127 HG23 0.00 0.03 -0.18 -0.04 0.95 0.76 1q4sA1 SER 128 H 0.04 0.64 0.42 -0.55 8.46 9.01 1q4sA1 SER 128 HA 0.02 0.16 1.05 -0.75 4.49 4.96 1q4sA1 SER 128 HB2 0.04 0.01 0.23 -0.04 3.95 4.20 1q4sA1 SER 128 HB3 0.05 0.01 0.01 -0.04 3.93 3.96 1q4sA1 LEU 129 H 0.01 0.76 0.41 -0.55 8.37 9.00 1q4sA1 LEU 129 HA 0.06 0.34 1.10 -0.75 4.35 5.09 1q4sA1 LEU 129 HB2 0.10 -0.07 0.07 -0.04 1.64 1.69 1q4sA1 LEU 129 HB3 0.21 -0.01 -0.06 -0.04 1.64 1.74 1q4sA1 LEU 129 HG 0.03 0.09 -0.49 -0.04 1.64 1.22 1q4sA1 LEU 129 HD13 -0.01 0.00 -0.37 -0.04 0.93 0.51 1q4sA1 LEU 129 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 1q4sA1 ARG 130 H 0.07 0.73 0.39 -0.55 8.46 9.10 1q4sA1 ARG 130 HA 0.09 0.19 1.31 -0.75 4.34 5.17 1q4sA1 ARG 130 HB2 0.05 -0.01 0.03 -0.04 1.90 1.92 1q4sA1 ARG 130 HB3 0.06 -0.01 -0.13 -0.04 1.80 1.67 1q4sA1 ARG 130 HG2 0.06 -0.06 -0.31 -0.04 1.67 1.33 1q4sA1 ARG 130 HG3 0.05 -0.04 -0.23 -0.04 1.67 1.42 1q4sA1 ARG 130 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.12 1q4sA1 ARG 130 HD3 0.04 0.27 -0.08 -0.04 3.22 3.41 1q4sA1 ASP 131 H 0.08 0.42 0.22 -0.55 8.40 8.58 1q4sA1 ASP 131 HA 0.10 0.36 0.89 -0.75 4.63 5.22 1q4sA1 ASP 131 HB2 0.08 -0.10 0.31 -0.04 2.71 2.96 1q4sA1 ASP 131 HB3 0.10 0.10 0.13 -0.04 2.70 2.99 1q4sA1 ASP 132 H 0.09 0.20 0.28 -0.55 8.40 8.43 1q4sA1 ASP 132 HA 0.05 0.16 0.43 -0.75 4.63 4.52 1q4sA1 ASP 132 HB2 0.09 0.00 0.25 -0.04 2.71 3.01 1q4sA1 ASP 132 HB3 0.06 0.07 0.12 -0.04 2.70 2.92 1q4sA1 ALA 133 H 0.05 0.02 -0.17 -0.55 8.40 7.75 1q4sA1 ALA 133 HA 0.03 0.18 0.54 -0.75 4.34 4.33 1q4sA1 ALA 133 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1q4sA1 GLY 134 H 0.04 0.41 -0.57 -0.55 8.43 7.77 1q4sA1 GLY 134 HA2 0.04 0.08 0.25 -0.51 4.01 3.87 1q4sA1 GLY 134 HA3 0.03 0.16 0.62 -0.51 4.01 4.30 1q4sA1 ARG 135 H 0.05 -0.09 -0.30 -0.55 8.46 7.57 1q4sA1 ARG 135 HA 0.05 0.14 0.46 -0.75 4.34 4.23 1q4sA1 ARG 135 HB2 0.06 -0.10 -0.02 -0.04 1.90 1.80 1q4sA1 ARG 135 HB3 0.06 0.10 -0.04 -0.04 1.80 1.88 1q4sA1 ARG 135 HG2 0.04 0.08 -0.04 -0.04 1.67 1.70 1q4sA1 ARG 135 HG3 0.04 -0.07 -0.12 -0.04 1.67 1.48 1q4sA1 ARG 135 HD2 0.05 0.06 -0.03 -0.04 3.22 3.25 1q4sA1 ARG 135 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1q4sA1 LEU 136 H 0.07 0.15 0.15 -0.55 8.37 8.20 1q4sA1 LEU 136 HA 0.09 0.12 0.58 -0.75 4.35 4.39 1q4sA1 LEU 136 HB2 0.09 0.04 0.11 -0.04 1.64 1.84 1q4sA1 LEU 136 HB3 0.13 -0.01 0.18 -0.04 1.64 1.89 1q4sA1 LEU 136 HG 0.32 -0.03 -0.20 -0.04 1.64 1.68 1q4sA1 LEU 136 HD13 0.09 0.03 0.03 -0.04 0.93 1.04 1q4sA1 LEU 136 HD23 0.18 -0.00 -0.04 -0.04 0.89 1.00 1q4sA1 CYS 137 H 0.08 0.65 0.55 -0.55 8.50 9.23 1q4sA1 CYS 137 HA 0.10 0.11 0.94 -0.75 4.58 4.98 1q4sA1 CYS 137 HB2 0.13 0.00 0.05 -0.04 2.97 3.11 1q4sA1 CYS 137 HB3 0.07 0.28 0.12 -0.04 2.97 3.40 1q4sA1 ALA 138 H -0.06 0.45 0.37 -0.55 8.40 8.62 1q4sA1 ALA 138 HA -0.76 0.16 0.72 -0.75 4.34 3.70 1q4sA1 ALA 138 HB3 -0.47 0.01 -0.00 -0.04 1.41 0.91 1q4sA1 VAL 139 H -0.61 0.52 0.40 -0.55 8.24 8.00 1q4sA1 VAL 139 HA -0.11 0.29 1.06 -0.75 4.13 4.61 1q4sA1 VAL 139 HB -0.05 0.04 0.06 -0.04 2.12 2.14 1q4sA1 VAL 139 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 1q4sA1 VAL 139 HG23 -0.21 -0.01 0.00 -0.04 0.95 0.68 1q4sA1 SER 140 H -0.07 0.71 0.39 -0.55 8.46 8.94 1q4sA1 SER 140 HA -0.17 0.34 1.12 -0.75 4.49 5.03 1q4sA1 SER 140 HB2 -0.10 -0.02 -0.24 -0.04 3.95 3.55 1q4sA1 SER 140 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.77 1q4sA1 SER 141 H -0.08 0.83 0.35 -0.55 8.46 9.01 1q4sA1 SER 141 HA -0.01 0.19 1.02 -0.75 4.49 4.94 1q4sA1 SER 141 HB2 0.13 -0.06 0.21 -0.04 3.95 4.20 1q4sA1 SER 141 HB3 0.36 0.03 0.03 -0.04 3.93 4.30 1q4sA1 MET 142 H -0.30 0.83 0.39 -0.55 8.47 8.84 1q4sA1 MET 142 HA -0.14 0.28 1.26 -0.75 4.52 5.16 1q4sA1 MET 142 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 1q4sA1 MET 142 HB3 -0.05 0.00 -0.09 -0.04 2.03 1.86 1q4sA1 MET 142 HG2 -0.06 -0.06 -0.39 -0.04 2.63 2.07 1q4sA1 MET 142 HG3 -0.08 0.08 -0.21 -0.04 2.56 2.31 1q4sA1 MET 142 HE3 -0.04 0.03 -0.04 -0.04 2.10 2.00 1q4sA1 SER 143 H -0.09 0.82 0.42 -0.55 8.46 9.07 1q4sA1 SER 143 HA -0.03 0.27 1.07 -0.75 4.49 5.05 1q4sA1 SER 143 HB2 0.12 -0.00 -0.03 -0.04 3.95 3.99 1q4sA1 SER 143 HB3 0.08 -0.12 0.20 -0.04 3.93 4.05 1q4sA1 ILE 144 H 0.22 0.80 0.34 -0.55 8.25 9.06 1q4sA1 ILE 144 HA 0.07 0.07 1.05 -0.75 4.18 4.61 1q4sA1 ILE 144 HB 0.21 -0.05 0.06 -0.04 1.89 2.07 1q4sA1 ILE 144 HG12 0.31 0.06 -0.26 -0.04 1.49 1.56 1q4sA1 ILE 144 HG13 0.20 0.12 -0.32 -0.04 1.21 1.17 1q4sA1 ILE 144 HG23 -0.01 0.04 -0.28 -0.04 0.93 0.63 1q4sA1 ILE 144 HD13 -0.00 -0.02 -0.39 -0.04 0.88 0.44 1q4sA1 ALA 145 H 0.05 0.46 0.25 -0.55 8.40 8.60 1q4sA1 ALA 145 HA 0.09 0.21 0.77 -0.75 4.34 4.65 1q4sA1 ALA 145 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1q4sA1 VAL 146 H 0.06 0.82 0.27 -0.55 8.24 8.84 1q4sA1 VAL 146 HA -0.06 0.25 1.18 -0.75 4.13 4.74 1q4sA1 VAL 146 HB 0.05 -0.03 -0.18 -0.04 2.12 1.93 1q4sA1 VAL 146 HG13 -0.05 -0.00 -0.24 -0.04 0.97 0.64 1q4sA1 VAL 146 HG23 -0.30 -0.02 -0.31 -0.04 0.95 0.29 1q4sA1 ARG 147 H -0.03 0.92 0.38 -0.55 8.46 9.17 1q4sA1 ARG 147 HA 0.01 0.20 0.82 -0.75 4.34 4.61 1q4sA1 ARG 147 HB2 -0.00 -0.07 -0.13 -0.04 1.90 1.66 1q4sA1 ARG 147 HB3 0.01 0.06 0.12 -0.04 1.80 1.95 1q4sA1 ARG 147 HG2 0.01 -0.10 -0.79 -0.04 1.67 0.75 1q4sA1 ARG 147 HG3 0.01 -0.07 -0.17 -0.04 1.67 1.40 1q4sA1 ARG 147 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1q4sA1 ARG 147 HD3 0.03 0.18 0.10 -0.04 3.22 3.49 1q4sA1 PRO 148 HA -0.03 0.29 0.74 -0.51 4.44 4.93 1q4sA1 PRO 148 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.28 1q4sA1 PRO 148 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1q4sA1 PRO 148 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 1q4sA1 PRO 148 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 1q4sA1 PRO 148 HD2 0.01 0.06 0.24 -0.04 3.68 3.94 1q4sA1 PRO 148 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1q4sA1 ARG 149 H -0.05 0.52 0.20 -0.55 8.46 8.58 1q4sA1 ARG 149 HA -0.02 -0.04 0.35 -0.75 4.34 3.87 1q4sA1 ARG 149 HB2 -0.06 0.12 0.06 -0.04 1.90 1.99 1q4sA1 ARG 149 HB3 -0.03 -0.22 -0.03 -0.04 1.80 1.47 1q4sA1 ARG 149 HG2 -0.06 -0.05 -0.40 -0.04 1.67 1.12 1q4sA1 ARG 149 HG3 -0.14 0.13 -0.31 -0.04 1.67 1.30 1q4sA1 ARG 149 HD2 -0.03 -0.13 -0.03 -0.04 3.22 2.98 1q4sA1 ARG 149 HD3 -0.07 0.05 -0.07 -0.04 3.22 3.10 1q4sA1 ARG 150 H -0.00 0.09 0.15 -0.55 8.46 8.14 1q4sA1 ARG 150 HA -0.00 0.15 0.38 -0.75 4.34 4.11 1q4sA1 ARG 150 HB2 0.00 -0.07 0.03 -0.04 1.90 1.82 1q4sA1 ARG 150 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1q4sA1 ARG 150 HG2 0.00 0.10 0.05 -0.04 1.67 1.77 1q4sA1 ARG 150 HG3 0.00 -0.04 0.10 -0.04 1.67 1.69 1q4sA1 ARG 150 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1q4sA1 ARG 150 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1q4sA1 ASP 151 H -0.01 -0.09 -0.42 -0.55 8.40 7.34 1q4sA1 ASP 151 HA -0.00 0.21 0.49 -0.75 4.63 4.57 1q4sA1 ASP 151 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 1q4sA1 ASP 151 HB3 0.01 0.03 -0.07 -0.04 2.70 2.62