============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 8 0.840 18.440 67.512 82.843 -99.200 -91.000 PHE 10 1.000 26.447 62.403 75.903 -99.200 -91.000 TYR 14 0.840 24.199 68.936 82.137 -99.200 -91.000 TRP 30 1.040 21.935 72.499 77.345 -99.200 -91.000 TRP6 30 1.020 21.096 71.833 79.449 -99.200 -91.000 TYR 37 0.840 11.716 70.669 84.199 -99.200 -91.000 TRP 44 1.040 2.828 78.948 83.665 -99.200 -91.000 TRP6 44 1.020 1.908 78.563 81.530 -99.200 -91.000 TYR 45 0.840 7.029 84.282 85.971 -99.200 -91.000 PHE 59 1.000 19.716 76.350 81.932 -99.200 -91.000 PHE 72 1.000 26.403 76.211 76.125 -99.200 -91.000 TRP 77 1.040 18.447 82.091 79.909 -99.200 -91.000 TRP6 77 1.020 16.444 80.821 79.844 -99.200 -91.000 TYR 102 0.840 15.379 84.642 79.953 -99.200 -91.000 PHE 103 1.000 4.821 83.619 79.384 -99.200 -91.000 TRP 106 1.040 5.379 75.798 77.815 -99.200 -91.000 TRP6 106 1.020 3.176 75.079 78.158 -99.200 -91.000 TRP 112 1.040 0.827 80.316 75.646 -99.200 -91.000 TRP6 112 1.020 -0.123 78.560 76.896 -99.200 -91.000 TRP 119 1.040 -12.282 79.240 79.009 -99.200 -91.000 TRP6 119 1.020 -12.986 81.327 79.859 -99.200 -91.000 PHE 120 1.000 -12.316 85.295 77.217 -99.200 -91.000 TYR 133 0.840 -7.810 84.915 91.535 -99.200 -91.000 TRP 142 1.040 -9.839 75.530 77.303 -99.200 -91.000 TRP6 142 1.020 -11.502 75.148 78.938 -99.200 -91.000 PHE 144 1.000 -6.583 79.605 79.159 -99.200 -91.000 HIS 145 0.900 -6.612 76.262 86.260 -99.200 -91.000 TYR 153 0.840 -0.581 93.381 79.181 -99.200 -91.000 TYR 154 0.840 3.967 91.027 78.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb4A1 MET 1 HA -0.09 -0.04 0.18 -0.75 4.52 3.82 1xb4A1 SER 2 H -0.12 0.05 0.05 -0.55 8.46 7.90 1xb4A1 SER 2 HA -0.07 0.12 0.69 -0.75 4.49 4.48 1xb4A1 SER 2 HB2 -0.10 -0.08 0.03 -0.04 3.95 3.76 1xb4A1 SER 2 HB3 -0.07 -0.02 -0.08 -0.04 3.93 3.72 1xb4A1 ALA 3 H -0.15 0.14 0.09 -0.55 8.40 7.94 1xb4A1 ALA 3 HA -0.22 0.12 0.38 -0.75 4.34 3.86 1xb4A1 ALA 3 HB3 -0.21 0.05 0.03 -0.04 1.41 1.24 1xb4A1 LEU 4 H -0.08 0.25 0.26 -0.55 8.37 8.25 1xb4A1 LEU 4 HA -0.11 0.20 0.91 -0.75 4.35 4.59 1xb4A1 LEU 4 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.60 1xb4A1 LEU 4 HB3 -0.26 0.04 0.03 -0.04 1.64 1.41 1xb4A1 LEU 4 HG 0.13 0.00 -0.16 -0.04 1.64 1.57 1xb4A1 LEU 4 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 1xb4A1 LEU 4 HD23 -1.38 0.00 0.02 -0.04 0.89 -0.52 1xb4A1 PRO 5 HA -0.02 0.20 0.49 -0.51 4.44 4.60 1xb4A1 PRO 5 HB2 -0.01 -0.21 -0.01 -0.04 2.28 2.00 1xb4A1 PRO 5 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 1xb4A1 PRO 5 HG2 -0.06 0.05 0.03 -0.04 2.03 2.00 1xb4A1 PRO 5 HG3 -0.05 0.12 -0.06 -0.04 2.03 2.00 1xb4A1 PRO 5 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 1xb4A1 PRO 5 HD3 -0.09 0.31 0.29 -0.04 3.65 4.12 1xb4A1 PRO 6 HA 0.04 0.17 0.49 -0.51 4.44 4.63 1xb4A1 PRO 6 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1xb4A1 PRO 6 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 1xb4A1 PRO 6 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1xb4A1 PRO 6 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1xb4A1 PRO 6 HD2 -0.03 0.01 0.20 -0.04 3.68 3.82 1xb4A1 PRO 6 HD3 -0.02 0.19 0.22 -0.04 3.65 3.99 1xb4A1 VAL 7 H -0.01 0.16 -0.09 -0.55 8.24 7.75 1xb4A1 VAL 7 HA 0.03 0.10 0.36 -0.75 4.13 3.86 1xb4A1 VAL 7 HB -0.06 0.00 0.06 -0.04 2.12 2.09 1xb4A1 VAL 7 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.66 1xb4A1 VAL 7 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1xb4A1 TYR 8 H 0.14 0.19 -0.77 -0.55 8.29 7.29 1xb4A1 TYR 8 HA -0.12 0.06 0.28 -0.75 4.56 4.03 1xb4A1 TYR 8 HB2 -0.06 -0.05 0.06 -0.04 3.06 2.97 1xb4A1 TYR 8 HB3 0.02 0.20 -0.04 -0.04 2.98 3.11 1xb4A1 TYR 8 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.93 1xb4A1 TYR 8 HE2 0.18 0.05 -0.00 -0.04 6.85 7.03 1xb4A1 SER 9 H 0.13 0.37 -0.59 -0.55 8.46 7.83 1xb4A1 SER 9 HA -0.05 0.12 0.68 -0.75 4.49 4.48 1xb4A1 SER 9 HB2 0.09 0.15 0.04 -0.04 3.95 4.19 1xb4A1 SER 9 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1xb4A1 PHE 10 H 0.21 0.59 -0.40 -0.55 8.34 8.19 1xb4A1 PHE 10 HA -0.00 0.13 0.65 -0.75 4.62 4.65 1xb4A1 PHE 10 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 1xb4A1 PHE 10 HB3 0.01 0.14 0.23 -0.04 3.06 3.40 1xb4A1 PHE 10 HD2 0.00 0.04 -0.00 -0.04 7.28 7.28 1xb4A1 PHE 10 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1xb4A1 PHE 10 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1xb4A1 PRO 11 HA -0.18 0.02 0.26 -0.51 4.44 4.03 1xb4A1 PRO 11 HB2 -0.22 0.01 0.10 -0.04 2.28 2.13 1xb4A1 PRO 11 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 1xb4A1 PRO 11 HG2 -0.08 0.01 0.10 -0.04 2.03 2.02 1xb4A1 PRO 11 HG3 -0.13 0.11 0.09 -0.04 2.03 2.06 1xb4A1 PRO 11 HD2 -0.12 0.03 0.16 -0.04 3.68 3.71 1xb4A1 PRO 11 HD3 0.02 0.50 0.47 -0.04 3.65 4.60 1xb4A1 PRO 12 HA -0.15 0.01 0.34 -0.51 4.44 4.14 1xb4A1 PRO 12 HB2 -0.70 0.05 -0.07 -0.04 2.28 1.52 1xb4A1 PRO 12 HB3 -0.20 0.00 0.06 -0.04 2.02 1.85 1xb4A1 PRO 12 HG2 -0.71 0.03 0.00 -0.04 2.03 1.31 1xb4A1 PRO 12 HG3 -0.31 0.02 0.05 -0.04 2.03 1.75 1xb4A1 PRO 12 HD2 -1.96 0.09 -0.35 -0.04 3.68 1.41 1xb4A1 PRO 12 HD3 -0.50 0.12 0.07 -0.04 3.65 3.29 1xb4A1 LEU 13 H -0.09 0.56 -0.62 -0.55 8.37 7.67 1xb4A1 LEU 13 HA 0.15 0.01 0.44 -0.75 4.35 4.19 1xb4A1 LEU 13 HB2 0.14 0.00 0.07 -0.04 1.64 1.82 1xb4A1 LEU 13 HB3 0.22 0.06 -0.02 -0.04 1.64 1.86 1xb4A1 LEU 13 HG -0.09 -0.03 -0.14 -0.04 1.64 1.34 1xb4A1 LEU 13 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.79 1xb4A1 LEU 13 HD23 -0.66 0.01 -0.14 -0.04 0.89 0.05 1xb4A1 TYR 14 H 0.56 0.57 0.01 -0.55 8.29 8.88 1xb4A1 TYR 14 HA 0.32 0.02 0.37 -0.75 4.56 4.52 1xb4A1 TYR 14 HB2 0.04 0.10 -0.02 -0.04 3.06 3.14 1xb4A1 TYR 14 HB3 0.06 -0.12 -0.18 -0.04 2.98 2.70 1xb4A1 TYR 14 HD2 0.08 -0.05 -0.20 -0.04 7.15 6.93 1xb4A1 TYR 14 HE2 -0.02 0.03 -0.21 -0.04 6.85 6.61 1xb4A1 THR 15 H 0.13 0.25 -0.55 -0.55 8.28 7.56 1xb4A1 THR 15 HA 0.01 -0.02 0.65 -0.75 4.39 4.28 1xb4A1 THR 15 HB -0.01 0.12 0.05 -0.04 4.32 4.43 1xb4A1 THR 15 HG23 -0.05 0.05 -0.01 -0.04 1.22 1.17 1xb4A1 ARG 16 H -0.17 0.01 0.16 -0.55 8.46 7.91 1xb4A1 ARG 16 HA -0.89 0.09 0.43 -0.75 4.34 3.21 1xb4A1 ARG 16 HB2 -0.77 -0.05 0.12 -0.04 1.90 1.16 1xb4A1 ARG 16 HB3 -0.36 -0.03 0.06 -0.04 1.80 1.43 1xb4A1 ARG 16 HG2 -0.47 0.05 -0.23 -0.04 1.67 0.98 1xb4A1 ARG 16 HG3 -1.51 0.01 0.05 -0.04 1.67 0.17 1xb4A1 ARG 16 HD2 -0.41 -0.08 -0.02 -0.04 3.22 2.67 1xb4A1 ARG 16 HD3 -0.27 -0.02 -0.06 -0.04 3.22 2.84 1xb4A1 GLN 17 H -0.35 0.09 0.14 -0.55 8.47 7.81 1xb4A1 GLN 17 HA -0.10 0.30 0.92 -0.75 4.36 4.73 1xb4A1 GLN 17 HB2 -0.03 -0.11 0.05 -0.04 2.15 2.01 1xb4A1 GLN 17 HB3 -0.03 -0.03 -0.13 -0.04 2.02 1.80 1xb4A1 GLN 17 HG2 0.01 0.18 -0.10 -0.04 2.40 2.45 1xb4A1 GLN 17 HG3 0.03 -0.08 -0.08 -0.04 2.39 2.22 1xb4A1 GLN 17 HE21 -0.03 -0.10 -0.06 -0.04 6.97 6.74 1xb4A1 GLN 17 HE22 -0.02 0.38 -0.22 -0.04 7.69 7.79 1xb4A1 PRO 18 HA -0.07 0.03 0.52 -0.51 4.44 4.41 1xb4A1 PRO 18 HB2 -0.04 0.00 0.09 -0.04 2.28 2.30 1xb4A1 PRO 18 HB3 -0.06 0.04 0.08 -0.04 2.02 2.05 1xb4A1 PRO 18 HG2 -0.03 -0.00 0.23 -0.04 2.03 2.19 1xb4A1 PRO 18 HG3 -0.04 0.06 0.11 -0.04 2.03 2.12 1xb4A1 PRO 18 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 1xb4A1 PRO 18 HD3 -0.07 0.25 0.17 -0.04 3.65 3.95 1xb4A1 ASN 19 H -0.04 0.22 0.05 -0.55 8.53 8.22 1xb4A1 ASN 19 HA -0.01 0.01 0.35 -0.75 4.76 4.35 1xb4A1 ASN 19 HB2 -0.01 0.62 0.53 -0.04 2.88 3.98 1xb4A1 ASN 19 HB3 -0.01 -0.15 -0.16 -0.04 2.79 2.43 1xb4A1 ASN 19 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 1xb4A1 ASN 19 HD22 0.00 0.16 0.07 -0.04 7.74 7.92 1xb4A1 SER 20 H -0.00 0.19 0.13 -0.55 8.46 8.24 1xb4A1 SER 20 HA 0.01 0.10 0.35 -0.75 4.49 4.20 1xb4A1 SER 20 HB2 0.01 0.02 0.17 -0.04 3.95 4.10 1xb4A1 SER 20 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 1xb4A1 LEU 21 H 0.01 0.04 -0.15 -0.55 8.37 7.72 1xb4A1 LEU 21 HA 0.02 0.10 0.33 -0.75 4.35 4.05 1xb4A1 LEU 21 HB2 0.01 -0.10 0.10 -0.04 1.64 1.61 1xb4A1 LEU 21 HB3 0.01 0.08 -0.00 -0.04 1.64 1.69 1xb4A1 LEU 21 HG 0.01 -0.08 0.07 -0.04 1.64 1.60 1xb4A1 LEU 21 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1xb4A1 LEU 21 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1xb4A1 THR 22 H 0.01 0.04 -0.13 -0.55 8.28 7.65 1xb4A1 THR 22 HA 0.03 0.04 0.34 -0.75 4.39 4.05 1xb4A1 THR 22 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 1xb4A1 THR 22 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 1xb4A1 ARG 23 H 0.01 0.51 -0.06 -0.55 8.46 8.37 1xb4A1 ARG 23 HA 0.08 -0.05 0.39 -0.75 4.34 4.01 1xb4A1 ARG 23 HB2 -0.02 0.21 0.16 -0.04 1.90 2.21 1xb4A1 ARG 23 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 1xb4A1 ARG 23 HG2 0.19 -0.02 -0.12 -0.04 1.67 1.69 1xb4A1 ARG 23 HG3 -0.02 -0.09 0.09 -0.04 1.67 1.60 1xb4A1 ARG 23 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 1xb4A1 ARG 23 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1xb4A1 ARG 24 H 0.05 0.52 -0.37 -0.55 8.46 8.10 1xb4A1 ARG 24 HA 0.06 -0.05 0.38 -0.75 4.34 3.98 1xb4A1 ARG 24 HB2 0.04 0.03 0.17 -0.04 1.90 2.09 1xb4A1 ARG 24 HB3 0.04 0.35 0.25 -0.04 1.80 2.39 1xb4A1 ARG 24 HG2 0.03 -0.05 0.00 -0.04 1.67 1.61 1xb4A1 ARG 24 HG3 0.03 -0.02 -0.20 -0.04 1.67 1.45 1xb4A1 ARG 24 HD2 0.04 -0.03 0.13 -0.04 3.22 3.32 1xb4A1 ARG 24 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 1xb4A1 GLN 25 H 0.05 0.52 -0.06 -0.55 8.47 8.44 1xb4A1 GLN 25 HA 0.04 0.03 0.56 -0.75 4.36 4.23 1xb4A1 GLN 25 HB2 0.05 0.08 0.21 -0.04 2.15 2.44 1xb4A1 GLN 25 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1xb4A1 GLN 25 HG2 0.03 0.12 0.06 -0.04 2.40 2.56 1xb4A1 GLN 25 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1xb4A1 GLN 25 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1xb4A1 GLN 25 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1xb4A1 GLN 26 H 0.09 0.49 0.07 -0.55 8.47 8.58 1xb4A1 GLN 26 HA 0.11 -0.00 0.37 -0.75 4.36 4.08 1xb4A1 GLN 26 HB2 0.15 -0.03 0.06 -0.04 2.15 2.29 1xb4A1 GLN 26 HB3 0.23 0.03 0.17 -0.04 2.02 2.40 1xb4A1 GLN 26 HG2 0.63 -0.04 -0.21 -0.04 2.40 2.73 1xb4A1 GLN 26 HG3 0.33 0.00 0.03 -0.04 2.39 2.71 1xb4A1 GLN 26 HE21 0.14 0.76 0.12 -0.04 6.97 7.95 1xb4A1 GLN 26 HE22 0.33 0.03 0.18 -0.04 7.69 8.19 1xb4A1 ILE 27 H 0.17 0.80 -0.20 -0.55 8.25 8.47 1xb4A1 ILE 27 HA 0.08 -0.02 0.35 -0.75 4.18 3.84 1xb4A1 ILE 27 HB 0.07 0.13 0.09 -0.04 1.89 2.14 1xb4A1 ILE 27 HG12 0.02 -0.08 -0.05 -0.04 1.49 1.34 1xb4A1 ILE 27 HG13 0.29 0.25 0.06 -0.04 1.21 1.77 1xb4A1 ILE 27 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1xb4A1 ILE 27 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.84 1xb4A1 SER 28 H 0.06 0.43 -0.10 -0.55 8.46 8.30 1xb4A1 SER 28 HA 0.04 -0.03 0.40 -0.75 4.49 4.14 1xb4A1 SER 28 HB2 0.03 0.15 0.25 -0.04 3.95 4.34 1xb4A1 SER 28 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 1xb4A1 THR 29 H 0.02 0.64 -0.13 -0.55 8.28 8.26 1xb4A1 THR 29 HA -0.05 -0.05 0.33 -0.75 4.39 3.87 1xb4A1 THR 29 HB -0.08 0.30 0.17 -0.04 4.32 4.66 1xb4A1 THR 29 HG23 -0.25 -0.03 -0.16 -0.04 1.22 0.75 1xb4A1 TRP 30 H 0.10 0.50 -0.16 -0.55 7.97 7.86 1xb4A1 TRP 30 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 1xb4A1 TRP 30 HB2 -0.24 0.10 0.18 -0.04 3.23 3.23 1xb4A1 TRP 30 HB3 -0.22 -0.06 -0.07 -0.04 3.23 2.83 1xb4A1 TRP 30 HD1 -0.16 0.03 -0.12 -0.04 7.22 6.93 1xb4A1 TRP 30 HE1 -0.16 0.31 -0.17 -0.04 10.20 10.14 1xb4A1 TRP 30 HE3 0.09 -0.05 -0.03 -0.04 7.59 7.57 1xb4A1 TRP 30 HZ2 -1.46 -0.03 -0.20 -0.04 7.44 5.72 1xb4A1 TRP 30 HZ3 0.14 0.15 0.00 -0.04 7.13 7.38 1xb4A1 TRP 30 HH2 -0.52 0.04 -0.02 -0.04 7.19 6.65 1xb4A1 ILE 31 H 0.09 0.84 0.06 -0.55 8.25 8.69 1xb4A1 ILE 31 HA 0.03 -0.04 0.33 -0.75 4.18 3.74 1xb4A1 ILE 31 HB 0.04 0.10 0.21 -0.04 1.89 2.20 1xb4A1 ILE 31 HG12 0.02 0.22 0.02 -0.04 1.49 1.70 1xb4A1 ILE 31 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.04 1xb4A1 ILE 31 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.85 1xb4A1 ILE 31 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1xb4A1 ASP 32 H 0.03 0.87 -0.10 -0.55 8.40 8.65 1xb4A1 ASP 32 HA 0.03 -0.07 0.31 -0.75 4.63 4.16 1xb4A1 ASP 32 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 1xb4A1 ASP 32 HB3 -0.03 0.19 0.15 -0.04 2.70 2.98 1xb4A1 ILE 33 H -0.03 0.64 -0.04 -0.55 8.25 8.26 1xb4A1 ILE 33 HA -0.04 -0.02 0.47 -0.75 4.18 3.83 1xb4A1 ILE 33 HB -0.07 0.10 0.17 -0.04 1.89 2.05 1xb4A1 ILE 33 HG12 -0.13 -0.10 0.03 -0.04 1.49 1.25 1xb4A1 ILE 33 HG13 -0.22 0.32 0.06 -0.04 1.21 1.33 1xb4A1 ILE 33 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1xb4A1 ILE 33 HD13 -0.56 -0.04 -0.11 -0.04 0.88 0.13 1xb4A1 ILE 34 H 0.09 0.70 -0.16 -0.55 8.25 8.33 1xb4A1 ILE 34 HA 0.05 -0.03 0.37 -0.75 4.18 3.81 1xb4A1 ILE 34 HB 0.11 0.15 0.20 -0.04 1.89 2.31 1xb4A1 ILE 34 HG12 0.16 0.57 0.08 -0.04 1.49 2.26 1xb4A1 ILE 34 HG13 -0.05 -0.11 -0.08 -0.04 1.21 0.92 1xb4A1 ILE 34 HG23 0.18 -0.04 -0.17 -0.04 0.93 0.87 1xb4A1 ILE 34 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.70 1xb4A1 SER 35 H 0.10 0.50 0.01 -0.55 8.46 8.53 1xb4A1 SER 35 HA 0.20 -0.02 0.31 -0.75 4.49 4.22 1xb4A1 SER 35 HB2 0.07 0.04 0.12 -0.04 3.95 4.14 1xb4A1 SER 35 HB3 0.19 -0.03 0.01 -0.04 3.93 4.06 1xb4A1 GLN 36 H 0.00 0.57 -0.09 -0.55 8.47 8.40 1xb4A1 GLN 36 HA -0.13 -0.05 0.37 -0.75 4.36 3.79 1xb4A1 GLN 36 HB2 -0.03 0.21 0.18 -0.04 2.15 2.46 1xb4A1 GLN 36 HB3 -0.07 0.07 0.01 -0.04 2.02 1.98 1xb4A1 GLN 36 HG2 -0.03 0.00 0.05 -0.04 2.40 2.38 1xb4A1 GLN 36 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 1xb4A1 GLN 36 HE21 -0.07 -0.00 -0.00 -0.04 6.97 6.85 1xb4A1 GLN 36 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1xb4A1 TYR 37 H 0.05 0.51 -0.31 -0.55 8.29 7.99 1xb4A1 TYR 37 HA -0.17 -0.01 0.46 -0.75 4.56 4.08 1xb4A1 TYR 37 HB2 -0.15 0.10 0.14 -0.04 3.06 3.11 1xb4A1 TYR 37 HB3 -0.09 0.05 0.23 -0.04 2.98 3.13 1xb4A1 TYR 37 HD2 -0.16 0.02 -0.22 -0.04 7.15 6.76 1xb4A1 TYR 37 HE2 -0.10 -0.02 -0.09 -0.04 6.85 6.61 1xb4A1 CYS 38 H 0.10 0.68 0.11 -0.55 8.50 8.84 1xb4A1 CYS 38 HA -0.03 -0.06 0.34 -0.75 4.58 4.07 1xb4A1 CYS 38 HB2 0.09 0.04 0.08 -0.04 2.97 3.13 1xb4A1 CYS 38 HB3 0.18 0.17 -0.06 -0.04 2.97 3.22 1xb4A1 LYS 39 H -0.60 0.88 -0.10 -0.55 8.42 8.05 1xb4A1 LYS 39 HA -2.92 0.01 0.42 -0.75 4.32 1.08 1xb4A1 LYS 39 HB2 -0.92 -0.05 0.06 -0.04 1.87 0.91 1xb4A1 LYS 39 HB3 -0.54 0.08 0.14 -0.04 1.79 1.44 1xb4A1 LYS 39 HG2 -0.56 0.02 -0.27 -0.04 1.46 0.62 1xb4A1 LYS 39 HG3 -0.99 -0.05 -0.01 -0.04 1.46 0.37 1xb4A1 LYS 39 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 1xb4A1 LYS 39 HD3 -0.19 -0.01 -0.02 -0.04 1.68 1.42 1xb4A1 LYS 39 HE2 -0.12 0.02 -0.04 -0.04 2.99 2.81 1xb4A1 LYS 39 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.92 1xb4A1 THR 40 H -0.45 0.57 0.00 -0.55 8.28 7.85 1xb4A1 THR 40 HA -0.34 0.06 0.44 -0.75 4.39 3.80 1xb4A1 THR 40 HB -0.22 -0.08 0.15 -0.04 4.32 4.13 1xb4A1 THR 40 HG23 -0.23 0.04 0.24 -0.04 1.22 1.22 1xb4A1 LYS 41 H -0.47 0.58 -0.13 -0.55 8.42 7.84 1xb4A1 LYS 41 HA -0.25 0.10 0.70 -0.75 4.32 4.12 1xb4A1 LYS 41 HB2 -0.43 0.04 0.05 -0.04 1.87 1.48 1xb4A1 LYS 41 HB3 -0.22 -0.06 0.12 -0.04 1.79 1.58 1xb4A1 LYS 41 HG2 -0.37 -0.01 -0.07 -0.04 1.46 0.97 1xb4A1 LYS 41 HG3 -0.96 0.05 -0.00 -0.04 1.46 0.51 1xb4A1 LYS 41 HD2 -0.35 -0.03 -0.04 -0.04 1.69 1.24 1xb4A1 LYS 41 HD3 -0.17 -0.00 0.00 -0.04 1.68 1.47 1xb4A1 LYS 41 HE2 -0.32 -0.02 -0.04 -0.04 2.99 2.57 1xb4A1 LYS 41 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1xb4A1 LYS 42 H -0.43 0.32 -0.66 -0.55 8.42 7.10 1xb4A1 LYS 42 HA -0.37 0.06 0.35 -0.75 4.32 3.62 1xb4A1 LYS 42 HB2 -0.06 0.03 -0.20 -0.04 1.87 1.60 1xb4A1 LYS 42 HB3 0.02 -0.04 0.22 -0.04 1.79 1.96 1xb4A1 LYS 42 HG2 -0.12 0.10 -0.03 -0.04 1.46 1.36 1xb4A1 LYS 42 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 1xb4A1 LYS 42 HD2 0.35 0.10 0.08 -0.04 1.69 2.19 1xb4A1 LYS 42 HD3 0.07 0.04 0.11 -0.04 1.68 1.87 1xb4A1 LYS 42 HE2 0.15 -0.07 0.03 -0.04 2.99 3.06 1xb4A1 LYS 42 HE3 0.45 -0.13 0.07 -0.04 2.99 3.34 1xb4A1 ILE 43 H -0.33 0.63 0.02 -0.55 8.25 8.03 1xb4A1 ILE 43 HA -0.18 0.10 0.84 -0.75 4.18 4.19 1xb4A1 ILE 43 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 1xb4A1 ILE 43 HG12 0.05 -0.01 0.07 -0.04 1.49 1.56 1xb4A1 ILE 43 HG13 -0.06 0.17 -0.19 -0.04 1.21 1.09 1xb4A1 ILE 43 HG23 0.17 -0.07 -0.12 -0.04 0.93 0.88 1xb4A1 ILE 43 HD13 0.15 -0.03 -0.04 -0.04 0.88 0.93 1xb4A1 TRP 44 H 0.21 0.02 0.26 -0.55 7.97 7.91 1xb4A1 TRP 44 HA 0.32 0.30 1.16 -0.75 4.62 5.64 1xb4A1 TRP 44 HB2 -0.35 -0.07 0.09 -0.04 3.23 2.85 1xb4A1 TRP 44 HB3 -0.27 -0.04 0.07 -0.04 3.23 2.94 1xb4A1 TRP 44 HD1 -0.02 -0.10 0.08 -0.04 7.22 7.14 1xb4A1 TRP 44 HE1 0.02 0.14 -0.16 -0.04 10.20 10.15 1xb4A1 TRP 44 HE3 0.19 -0.02 0.01 -0.04 7.59 7.72 1xb4A1 TRP 44 HZ2 0.13 0.26 -0.10 -0.04 7.44 7.70 1xb4A1 TRP 44 HZ3 -1.05 -0.08 -0.06 -0.04 7.13 5.91 1xb4A1 TRP 44 HH2 -0.25 -0.05 -0.17 -0.04 7.19 6.68 1xb4A1 TYR 45 H 0.36 0.05 0.26 -0.55 8.29 8.41 1xb4A1 TYR 45 HA 0.21 0.60 1.19 -0.75 4.56 5.81 1xb4A1 TYR 45 HB2 0.12 -0.05 0.11 -0.04 3.06 3.21 1xb4A1 TYR 45 HB3 0.08 -0.02 -0.08 -0.04 2.98 2.92 1xb4A1 TYR 45 HD2 0.05 0.06 -0.13 -0.04 7.15 7.08 1xb4A1 TYR 45 HE2 -0.09 0.01 -0.10 -0.04 6.85 6.62 1xb4A1 MET 46 H 0.30 0.43 0.34 -0.55 8.47 8.99 1xb4A1 MET 46 HA 0.22 0.29 0.88 -0.75 4.52 5.16 1xb4A1 MET 46 HB2 0.32 -0.06 -0.01 -0.04 2.15 2.36 1xb4A1 MET 46 HB3 0.47 0.04 -0.10 -0.04 2.03 2.40 1xb4A1 MET 46 HG2 0.26 0.11 -0.38 -0.04 2.63 2.58 1xb4A1 MET 46 HG3 0.37 -0.03 -0.21 -0.04 2.56 2.65 1xb4A1 MET 46 HE3 0.08 -0.02 -0.10 -0.04 2.10 2.02 1xb4A1 SER 47 H 0.15 0.73 0.20 -0.55 8.46 8.99 1xb4A1 SER 47 HA 0.05 0.19 0.79 -0.75 4.49 4.77 1xb4A1 SER 47 HB2 0.06 0.06 0.15 -0.04 3.95 4.17 1xb4A1 SER 47 HB3 0.06 0.08 0.07 -0.04 3.93 4.09 1xb4A1 VAL 48 H 0.06 0.53 0.22 -0.55 8.24 8.50 1xb4A1 VAL 48 HA 0.26 0.08 0.20 -0.75 4.13 3.92 1xb4A1 VAL 48 HB 0.22 -0.02 0.02 -0.04 2.12 2.30 1xb4A1 VAL 48 HG13 -0.05 0.13 -0.08 -0.04 0.97 0.93 1xb4A1 VAL 48 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 1xb4A1 ASP 49 H 0.19 0.04 -0.40 -0.55 8.40 7.69 1xb4A1 ASP 49 HA 0.22 0.15 0.60 -0.75 4.63 4.84 1xb4A1 ASP 49 HB2 0.12 0.02 0.11 -0.04 2.71 2.92 1xb4A1 ASP 49 HB3 0.11 0.00 0.04 -0.04 2.70 2.81 1xb4A1 GLY 50 H 0.40 0.84 -0.31 -0.55 8.43 8.81 1xb4A1 GLY 50 HA2 0.16 0.08 0.23 -0.51 4.01 3.97 1xb4A1 GLY 50 HA3 0.21 0.06 0.74 -0.51 4.01 4.52 1xb4A1 THR 51 H 0.14 -0.03 -0.13 -0.55 8.28 7.71 1xb4A1 THR 51 HA 0.05 0.18 0.55 -0.75 4.39 4.42 1xb4A1 THR 51 HB 0.08 -0.15 0.04 -0.04 4.32 4.25 1xb4A1 THR 51 HG23 0.05 0.07 -0.09 -0.04 1.22 1.21 1xb4A1 VAL 52 H 0.05 0.86 0.44 -0.55 8.24 9.05 1xb4A1 VAL 52 HA 0.12 0.17 1.03 -0.75 4.13 4.70 1xb4A1 VAL 52 HB 0.14 0.04 0.07 -0.04 2.12 2.33 1xb4A1 VAL 52 HG13 0.01 0.01 -0.06 -0.04 0.97 0.90 1xb4A1 VAL 52 HG23 0.10 0.02 -0.02 -0.04 0.95 1.01 1xb4A1 ILE 53 H 0.18 0.40 0.17 -0.55 8.25 8.44 1xb4A1 ILE 53 HA 0.08 0.14 0.57 -0.75 4.18 4.22 1xb4A1 ILE 53 HB 0.22 -0.05 -0.08 -0.04 1.89 1.95 1xb4A1 ILE 53 HG12 0.19 0.15 -0.25 -0.04 1.49 1.55 1xb4A1 ILE 53 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.98 1xb4A1 ILE 53 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.83 1xb4A1 ILE 53 HD13 0.04 -0.02 -0.34 -0.04 0.88 0.52 1xb4A1 ASN 54 H 0.09 0.17 0.12 -0.55 8.53 8.35 1xb4A1 ASN 54 HA 0.13 0.20 1.14 -0.75 4.76 5.48 1xb4A1 ASN 54 HB2 0.07 -0.02 0.36 -0.04 2.88 3.25 1xb4A1 ASN 54 HB3 0.07 0.02 0.05 -0.04 2.79 2.89 1xb4A1 ASN 54 HD21 0.06 0.04 0.01 -0.04 7.03 7.10 1xb4A1 ASN 54 HD22 0.06 -0.04 -5.08 -0.04 7.74 2.64 1xb4A1 ASP 55 H 0.18 0.22 0.12 -0.55 8.40 8.38 1xb4A1 ASP 55 HA 0.12 0.01 0.18 -0.75 4.63 4.18 1xb4A1 ASP 55 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 1xb4A1 ASP 55 HB3 0.26 -0.04 0.16 -0.04 2.70 3.03 1xb4A1 LYS 73 HA 0.05 -0.04 0.22 -0.75 4.32 3.80 1xb4A1 LYS 73 HB2 0.07 -0.01 0.13 -0.04 1.87 2.02 1xb4A1 LYS 73 HB3 0.06 0.01 0.11 -0.04 1.79 1.92 1xb4A1 LYS 73 HG2 0.05 -0.07 0.26 -0.04 1.46 1.66 1xb4A1 LYS 73 HG3 0.06 0.08 0.33 -0.04 1.46 1.89 1xb4A1 LYS 73 HD2 0.04 0.01 0.11 -0.04 1.69 1.82 1xb4A1 LYS 73 HD3 0.04 -0.01 0.09 -0.04 1.68 1.76 1xb4A1 LYS 73 HE2 0.04 0.02 0.10 -0.04 2.99 3.10 1xb4A1 LYS 73 HE3 0.04 -0.01 0.05 -0.04 2.99 3.03 1xb4A1 ASN 74 H 0.04 0.23 0.14 -0.55 8.53 8.39 1xb4A1 ASN 74 HA -0.01 0.22 0.90 -0.75 4.76 5.11 1xb4A1 ASN 74 HB2 0.05 0.04 -0.18 -0.04 2.88 2.75 1xb4A1 ASN 74 HB3 0.06 0.03 0.10 -0.04 2.79 2.94 1xb4A1 ASN 74 HD21 0.13 0.37 -0.27 -0.04 7.03 7.23 1xb4A1 ASN 74 HD22 0.08 -0.04 -0.36 -0.04 7.74 7.38 1xb4A1 LEU 75 H -0.19 0.56 0.19 -0.55 8.37 8.38 1xb4A1 LEU 75 HA -0.07 0.14 0.47 -0.75 4.35 4.13 1xb4A1 LEU 75 HB2 -0.48 0.02 0.06 -0.04 1.64 1.20 1xb4A1 LEU 75 HB3 -0.61 0.03 0.05 -0.04 1.64 1.06 1xb4A1 LEU 75 HG -0.10 -0.02 -0.00 -0.04 1.64 1.48 1xb4A1 LEU 75 HD13 -0.86 0.01 -0.01 -0.04 0.93 0.03 1xb4A1 LEU 75 HD23 -0.35 0.01 -0.05 -0.04 0.89 0.46 1xb4A1 PHE 76 H -0.03 0.09 -0.16 -0.55 8.34 7.68 1xb4A1 PHE 76 HA -0.16 0.22 0.81 -0.75 4.62 4.75 1xb4A1 PHE 76 HB2 -0.10 0.11 0.04 -0.04 3.15 3.16 1xb4A1 PHE 76 HB3 -0.30 -0.07 0.14 -0.04 3.06 2.79 1xb4A1 PHE 76 HD2 -0.60 0.09 -0.20 -0.04 7.28 6.53 1xb4A1 PHE 76 HE2 -0.35 0.04 -0.13 -0.04 7.38 6.90 1xb4A1 PHE 76 HZ -0.97 0.01 -0.12 -0.04 7.32 6.19 1xb4A1 ASN 77 H 0.16 0.21 -0.31 -0.55 8.53 8.03 1xb4A1 ASN 77 HA 0.16 0.17 0.91 -0.75 4.76 5.25 1xb4A1 ASN 77 HB2 0.10 -0.04 -0.04 -0.04 2.88 2.87 1xb4A1 ASN 77 HB3 0.09 0.03 0.16 -0.04 2.79 3.04 1xb4A1 ASN 77 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.94 1xb4A1 ASN 77 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.69 1xb4A1 ASN 78 H 0.17 0.63 0.15 -0.55 8.53 8.93 1xb4A1 ASN 78 HA 0.16 0.14 0.77 -0.75 4.76 5.08 1xb4A1 ASN 78 HB2 -0.00 0.13 -0.01 -0.04 2.88 2.96 1xb4A1 ASN 78 HB3 -0.32 -0.02 0.14 -0.04 2.79 2.55 1xb4A1 ASN 78 HD21 -0.02 -0.05 -0.12 -0.04 7.03 6.80 1xb4A1 ASN 78 HD22 -0.58 0.27 -0.04 -0.04 7.74 7.36 1xb4A1 GLU 79 H 0.08 0.30 0.18 -0.55 8.60 8.62 1xb4A1 GLU 79 HA 0.02 0.08 0.37 -0.75 4.29 4.01 1xb4A1 GLU 79 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 1xb4A1 GLU 79 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1xb4A1 GLU 79 HG2 0.07 0.11 0.15 -0.04 2.34 2.63 1xb4A1 GLU 79 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 1xb4A1 ASP 80 H 0.05 0.11 -0.02 -0.55 8.40 7.99 1xb4A1 ASP 80 HA 0.01 0.08 0.34 -0.75 4.63 4.31 1xb4A1 ASP 80 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 1xb4A1 ASP 80 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1xb4A1 ILE 81 H -0.06 0.02 -0.44 -0.55 8.25 7.22 1xb4A1 ILE 81 HA -0.07 0.15 0.61 -0.75 4.18 4.11 1xb4A1 ILE 81 HB -0.30 -0.03 -0.03 -0.04 1.89 1.49 1xb4A1 ILE 81 HG12 -0.06 -0.13 -0.08 -0.04 1.49 1.18 1xb4A1 ILE 81 HG13 -0.15 -0.01 0.02 -0.04 1.21 1.03 1xb4A1 ILE 81 HG23 -0.30 -0.00 -0.13 -0.04 0.93 0.45 1xb4A1 ILE 81 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1xb4A1 GLN 82 H -0.06 0.26 -0.33 -0.55 8.47 7.79 1xb4A1 GLN 82 HA -0.04 -0.01 0.34 -0.75 4.36 3.89 1xb4A1 GLN 82 HB2 -0.05 0.16 0.07 -0.04 2.15 2.28 1xb4A1 GLN 82 HB3 -0.03 -0.10 0.18 -0.04 2.02 2.02 1xb4A1 GLN 82 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1xb4A1 GLN 82 HG3 -0.03 0.09 -0.26 -0.04 2.39 2.14 1xb4A1 GLN 82 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 1xb4A1 GLN 82 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1xb4A1 ARG 83 H -0.13 0.44 0.06 -0.55 8.46 8.27 1xb4A1 ARG 83 HA -0.07 0.11 0.64 -0.75 4.34 4.26 1xb4A1 ARG 83 HB2 -0.67 -0.05 -0.17 -0.04 1.90 0.97 1xb4A1 ARG 83 HB3 -0.31 -0.04 -0.09 -0.04 1.80 1.33 1xb4A1 ARG 83 HG2 -0.18 0.31 -0.43 -0.04 1.67 1.32 1xb4A1 ARG 83 HG3 -0.23 -0.10 -0.08 -0.04 1.67 1.21 1xb4A1 ARG 83 HD2 -0.04 -0.10 0.06 -0.04 3.22 3.10 1xb4A1 ARG 83 HD3 -0.07 0.23 0.25 -0.04 3.22 3.59 1xb4A1 SER 84 H 0.07 0.25 0.12 -0.55 8.46 8.36 1xb4A1 SER 84 HA 0.28 0.28 0.89 -0.75 4.49 5.19 1xb4A1 SER 84 HB2 0.05 -0.07 -0.06 -0.04 3.95 3.83 1xb4A1 SER 84 HB3 0.07 0.07 -0.07 -0.04 3.93 3.95 1xb4A1 VAL 85 H 0.03 0.50 0.26 -0.55 8.24 8.48 1xb4A1 VAL 85 HA -0.02 0.20 0.62 -0.75 4.13 4.18 1xb4A1 VAL 85 HB -0.64 -0.02 0.13 -0.04 2.12 1.55 1xb4A1 VAL 85 HG13 -0.49 0.03 -0.05 -0.04 0.97 0.41 1xb4A1 VAL 85 HG23 -0.84 0.05 0.06 -0.04 0.95 0.18 1xb4A1 SER 86 H -0.01 0.16 0.27 -0.55 8.46 8.33 1xb4A1 SER 86 HA -0.03 0.12 0.45 -0.75 4.49 4.28 1xb4A1 SER 86 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.03 1xb4A1 SER 86 HB3 -0.02 0.16 0.22 -0.04 3.93 4.25 1xb4A1 GLN 87 H -0.02 0.19 0.20 -0.55 8.47 8.29 1xb4A1 GLN 87 HA -0.08 0.15 0.37 -0.75 4.36 4.06 1xb4A1 GLN 87 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1xb4A1 GLN 87 HB3 0.00 -0.05 0.10 -0.04 2.02 2.04 1xb4A1 GLN 87 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 1xb4A1 GLN 87 HG3 0.03 -0.02 -0.16 -0.04 2.39 2.21 1xb4A1 GLN 87 HE21 0.20 0.23 -0.13 -0.04 6.97 7.22 1xb4A1 GLN 87 HE22 0.11 -0.06 -0.05 -0.04 7.69 7.64 1xb4A1 VAL 88 H -0.01 0.06 -0.23 -0.55 8.24 7.51 1xb4A1 VAL 88 HA 0.01 0.08 0.29 -0.75 4.13 3.76 1xb4A1 VAL 88 HB -0.01 -0.07 0.05 -0.04 2.12 2.06 1xb4A1 VAL 88 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1xb4A1 VAL 88 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1xb4A1 PHE 89 H 0.06 0.09 -0.27 -0.55 8.34 7.66 1xb4A1 PHE 89 HA -0.15 0.03 0.42 -0.75 4.62 4.16 1xb4A1 PHE 89 HB2 -0.17 -0.08 0.13 -0.04 3.15 2.99 1xb4A1 PHE 89 HB3 -0.33 0.11 0.10 -0.04 3.06 2.90 1xb4A1 PHE 89 HD2 -0.21 0.01 0.01 -0.04 7.28 7.05 1xb4A1 PHE 89 HE2 -0.04 0.14 -0.08 -0.04 7.38 7.36 1xb4A1 PHE 89 HZ 0.03 0.01 -0.06 -0.04 7.32 7.25 1xb4A1 ILE 90 H -0.32 0.60 -0.07 -0.55 8.25 7.91 1xb4A1 ILE 90 HA -1.07 -0.01 0.27 -0.75 4.18 2.62 1xb4A1 ILE 90 HB -0.23 0.07 0.12 -0.04 1.89 1.81 1xb4A1 ILE 90 HG12 -1.37 -0.05 -0.05 -0.04 1.49 -0.02 1xb4A1 ILE 90 HG13 -0.50 0.18 -0.22 -0.04 1.21 0.63 1xb4A1 ILE 90 HG23 -0.53 0.01 -0.10 -0.04 0.93 0.27 1xb4A1 ILE 90 HD13 -0.16 0.00 -0.10 -0.04 0.88 0.59 1xb4A1 ASP 91 H -0.08 0.65 -0.37 -0.55 8.40 8.05 1xb4A1 ASP 91 HA 0.21 -0.01 0.40 -0.75 4.63 4.47 1xb4A1 ASP 91 HB2 0.04 0.19 0.13 -0.04 2.71 3.03 1xb4A1 ASP 91 HB3 0.09 -0.08 0.03 -0.04 2.70 2.70 1xb4A1 GLU 92 H -0.04 0.48 -0.04 -0.55 8.60 8.46 1xb4A1 GLU 92 HA 0.03 -0.04 0.44 -0.75 4.29 3.96 1xb4A1 GLU 92 HB2 0.13 0.17 0.24 -0.04 2.09 2.58 1xb4A1 GLU 92 HB3 0.09 -0.08 0.03 -0.04 1.99 2.00 1xb4A1 GLU 92 HG2 0.06 -0.06 0.05 -0.04 2.34 2.36 1xb4A1 GLU 92 HG3 0.07 0.18 0.13 -0.04 2.34 2.68 1xb4A1 ILE 93 H -0.40 0.53 -0.23 -0.55 8.25 7.61 1xb4A1 ILE 93 HA -0.28 -0.04 0.29 -0.75 4.18 3.39 1xb4A1 ILE 93 HB -0.95 0.25 0.15 -0.04 1.89 1.29 1xb4A1 ILE 93 HG12 -1.02 0.15 -0.28 -0.04 1.49 0.30 1xb4A1 ILE 93 HG13 -1.33 -0.02 -0.10 -0.04 1.21 -0.28 1xb4A1 ILE 93 HG23 -0.48 -0.02 -0.16 -0.04 0.93 0.24 1xb4A1 ILE 93 HD13 -1.08 -0.02 -0.07 -0.04 0.88 -0.33 1xb4A1 TRP 94 H -0.26 0.64 -0.03 -0.55 7.97 7.77 1xb4A1 TRP 94 HA -0.22 0.01 0.32 -0.75 4.62 3.97 1xb4A1 TRP 94 HB2 -0.08 0.08 0.16 -0.04 3.23 3.35 1xb4A1 TRP 94 HB3 -0.21 -0.05 -0.09 -0.04 3.23 2.84 1xb4A1 TRP 94 HD1 -0.02 -0.05 -0.12 -0.04 7.22 6.99 1xb4A1 TRP 94 HE1 0.12 0.36 0.03 -0.04 10.20 10.67 1xb4A1 TRP 94 HE3 -0.48 -0.05 -0.11 -0.04 7.59 6.91 1xb4A1 TRP 94 HZ2 0.18 0.03 -0.21 -0.04 7.44 7.40 1xb4A1 TRP 94 HZ3 -0.10 -0.00 -0.17 -0.04 7.13 6.82 1xb4A1 TRP 94 HH2 0.04 0.01 -0.16 -0.04 7.19 7.03 1xb4A1 SER 95 H 0.18 0.60 -0.02 -0.55 8.46 8.68 1xb4A1 SER 95 HA 0.15 -0.00 0.37 -0.75 4.49 4.25 1xb4A1 SER 95 HB2 0.08 -0.05 0.03 -0.04 3.95 3.97 1xb4A1 SER 95 HB3 0.11 0.01 0.13 -0.04 3.93 4.14 1xb4A1 GLN 96 H 0.04 0.64 -0.14 -0.55 8.47 8.47 1xb4A1 GLN 96 HA 0.05 -0.04 0.38 -0.75 4.36 3.99 1xb4A1 GLN 96 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1xb4A1 GLN 96 HB3 -0.01 0.19 0.16 -0.04 2.02 2.32 1xb4A1 GLN 96 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 1xb4A1 GLN 96 HG3 0.03 0.00 -0.24 -0.04 2.39 2.14 1xb4A1 GLN 96 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 1xb4A1 GLN 96 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1xb4A1 MET 97 H 0.06 0.67 -0.14 -0.55 8.47 8.52 1xb4A1 MET 97 HA 0.08 -0.03 0.39 -0.75 4.52 4.20 1xb4A1 MET 97 HB2 0.05 0.06 0.07 -0.04 2.15 2.29 1xb4A1 MET 97 HB3 0.23 0.12 0.08 -0.04 2.03 2.42 1xb4A1 MET 97 HG2 0.19 -0.12 -0.27 -0.04 2.63 2.39 1xb4A1 MET 97 HG3 0.13 -0.04 -0.02 -0.04 2.56 2.59 1xb4A1 MET 97 HE3 0.19 0.02 -0.11 -0.04 2.10 2.16 1xb4A1 THR 98 H 0.14 0.66 -0.20 -0.55 8.28 8.34 1xb4A1 THR 98 HA 0.13 0.05 0.50 -0.75 4.39 4.31 1xb4A1 THR 98 HB 0.12 0.03 0.12 -0.04 4.32 4.55 1xb4A1 THR 98 HG23 0.12 -0.02 -0.01 -0.04 1.22 1.28 1xb4A1 LYS 99 H 0.08 0.87 0.12 -0.55 8.42 8.94 1xb4A1 LYS 99 HA 0.05 -0.03 0.42 -0.75 4.32 4.01 1xb4A1 LYS 99 HB2 0.05 -0.04 0.11 -0.04 1.87 1.96 1xb4A1 LYS 99 HB3 0.05 0.13 0.18 -0.04 1.79 2.11 1xb4A1 LYS 99 HG2 0.04 0.02 -0.09 -0.04 1.46 1.38 1xb4A1 LYS 99 HG3 0.04 -0.05 0.07 -0.04 1.46 1.47 1xb4A1 LYS 99 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1xb4A1 LYS 99 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1xb4A1 LYS 99 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1xb4A1 LYS 99 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 1xb4A1 GLU 100 H 0.06 0.46 -0.25 -0.55 8.60 8.32 1xb4A1 GLU 100 HA 0.04 0.03 0.47 -0.75 4.29 4.09 1xb4A1 GLU 100 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 1xb4A1 GLU 100 HB3 0.05 -0.05 0.12 -0.04 1.99 2.07 1xb4A1 GLU 100 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 1xb4A1 GLU 100 HG3 0.05 0.19 0.07 -0.04 2.34 2.61 1xb4A1 GLY 101 H 0.07 0.45 -0.43 -0.55 8.43 7.97 1xb4A1 GLY 101 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1xb4A1 GLY 101 HA3 0.04 0.01 0.51 -0.51 4.01 4.05 1xb4A1 LYS 102 H 0.08 0.35 -0.15 -0.55 8.42 8.15 1xb4A1 LYS 102 HA 0.08 0.17 0.47 -0.75 4.32 4.29 1xb4A1 LYS 102 HB2 0.12 -0.04 0.01 -0.04 1.87 1.92 1xb4A1 LYS 102 HB3 0.12 -0.04 0.04 -0.04 1.79 1.87 1xb4A1 LYS 102 HG2 0.07 0.02 -0.10 -0.04 1.46 1.41 1xb4A1 LYS 102 HG3 0.07 -0.07 -0.01 -0.04 1.46 1.41 1xb4A1 LYS 102 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.67 1xb4A1 LYS 102 HD3 0.07 0.07 -0.09 -0.04 1.68 1.68 1xb4A1 LYS 102 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1xb4A1 LYS 102 HE3 0.05 0.09 -0.01 -0.04 2.99 3.08 1xb4A1 CYS 103 H 0.12 0.26 -0.18 -0.55 8.50 8.15 1xb4A1 CYS 103 HA 0.12 0.13 0.81 -0.75 4.58 4.89 1xb4A1 CYS 103 HB2 0.25 -0.04 -0.08 -0.04 2.97 3.06 1xb4A1 CYS 103 HB3 0.30 0.00 -0.24 -0.04 2.97 3.00 1xb4A1 LEU 104 H 0.18 0.42 0.19 -0.55 8.37 8.62 1xb4A1 LEU 104 HA 0.06 0.25 1.00 -0.75 4.35 4.90 1xb4A1 LEU 104 HB2 -0.04 0.04 -0.17 -0.04 1.64 1.43 1xb4A1 LEU 104 HB3 0.10 -0.07 0.12 -0.04 1.64 1.75 1xb4A1 LEU 104 HG -0.10 0.04 -0.29 -0.04 1.64 1.25 1xb4A1 LEU 104 HD13 -0.05 0.01 0.05 -0.04 0.93 0.89 1xb4A1 LEU 104 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 1xb4A1 PRO 105 HA -0.59 0.13 0.54 -0.51 4.44 4.02 1xb4A1 PRO 105 HB2 -0.08 -0.10 -0.16 -0.04 2.28 1.91 1xb4A1 PRO 105 HB3 -0.18 0.06 -0.04 -0.04 2.02 1.82 1xb4A1 PRO 105 HG2 0.08 0.02 -0.01 -0.04 2.03 2.07 1xb4A1 PRO 105 HG3 0.26 0.04 -0.10 -0.04 2.03 2.19 1xb4A1 PRO 105 HD2 0.01 0.07 0.16 -0.04 3.68 3.89 1xb4A1 PRO 105 HD3 0.11 0.29 0.10 -0.04 3.65 4.11 1xb4A1 ILE 106 H -0.35 0.65 0.42 -0.55 8.25 8.42 1xb4A1 ILE 106 HA -0.11 0.01 0.80 -0.75 4.18 4.13 1xb4A1 ILE 106 HB -0.04 0.05 -0.25 -0.04 1.89 1.62 1xb4A1 ILE 106 HG12 -0.09 0.19 -0.01 -0.04 1.49 1.54 1xb4A1 ILE 106 HG13 -0.07 -0.03 -0.20 -0.04 1.21 0.88 1xb4A1 ILE 106 HG23 -0.10 -0.03 -0.40 -0.04 0.93 0.36 1xb4A1 ILE 106 HD13 0.29 -0.02 -0.23 -0.04 0.88 0.88 1xb4A1 ASP 107 H -0.07 0.41 0.06 -0.55 8.40 8.26 1xb4A1 ASP 107 HA -0.11 -0.14 1.01 -0.75 4.63 4.62 1xb4A1 ASP 107 HB2 -0.06 -0.05 0.30 -0.04 2.71 2.86 1xb4A1 ASP 107 HB3 -0.07 0.25 -0.00 -0.04 2.70 2.85 1xb4A1 GLN 108 H -0.06 0.25 0.15 -0.55 8.47 8.26 1xb4A1 GLN 108 HA -0.08 0.11 0.45 -0.75 4.36 4.09 1xb4A1 GLN 108 HB2 -0.05 0.01 0.20 -0.04 2.15 2.27 1xb4A1 GLN 108 HB3 -0.05 0.02 0.14 -0.04 2.02 2.09 1xb4A1 GLN 108 HG2 -0.04 0.01 0.09 -0.04 2.40 2.41 1xb4A1 GLN 108 HG3 -0.04 -0.01 -0.13 -0.04 2.39 2.17 1xb4A1 GLN 108 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1xb4A1 GLN 108 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1xb4A1 SER 109 H -0.05 -0.01 -1.30 -0.55 8.46 6.56 1xb4A1 SER 109 HA -0.02 0.05 0.29 -0.75 4.49 4.06 1xb4A1 SER 109 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1xb4A1 SER 109 HB3 -0.03 0.15 0.22 -0.04 3.93 4.23 1xb4A1 GLY 110 H 0.02 0.11 0.02 -0.55 8.43 8.03 1xb4A1 GLY 110 HA2 0.22 0.21 0.70 -0.51 4.01 4.63 1xb4A1 GLY 110 HA3 0.14 0.05 0.29 -0.51 4.01 3.99 1xb4A1 ARG 111 H 0.18 0.11 0.13 -0.55 8.46 8.33 1xb4A1 ARG 111 HA -0.12 0.26 0.48 -0.75 4.34 4.20 1xb4A1 ARG 111 HB2 -0.20 -0.02 0.17 -0.04 1.90 1.80 1xb4A1 ARG 111 HB3 0.07 -0.05 0.20 -0.04 1.80 1.98 1xb4A1 ARG 111 HG2 -0.05 0.08 -0.09 -0.04 1.67 1.57 1xb4A1 ARG 111 HG3 -0.12 0.01 0.03 -0.04 1.67 1.55 1xb4A1 ARG 111 HD2 0.07 -0.03 0.04 -0.04 3.22 3.25 1xb4A1 ARG 111 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1xb4A1 ARG 112 H -0.08 0.39 0.18 -0.55 8.46 8.40 1xb4A1 ARG 112 HA -0.02 0.02 0.66 -0.75 4.34 4.24 1xb4A1 ARG 112 HB2 -0.05 -0.11 -0.09 -0.04 1.90 1.60 1xb4A1 ARG 112 HB3 -0.03 0.18 -0.18 -0.04 1.80 1.73 1xb4A1 ARG 112 HG2 -0.00 -0.02 -0.80 -0.04 1.67 0.81 1xb4A1 ARG 112 HG3 -0.01 -0.07 -0.13 -0.04 1.67 1.41 1xb4A1 ARG 112 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 1xb4A1 ARG 112 HD3 0.00 0.10 0.24 -0.04 3.22 3.52 1xb4A1 SER 113 H -0.02 0.13 0.07 -0.55 8.46 8.09 1xb4A1 SER 113 HA -0.07 0.15 0.55 -0.75 4.49 4.38 1xb4A1 SER 113 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 1xb4A1 SER 113 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 1xb4A1 THR 116 HA -0.01 -0.04 0.17 -0.75 4.39 3.76 1xb4A1 THR 116 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1xb4A1 THR 116 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 1xb4A1 THR 117 H -0.02 0.11 0.18 -0.55 8.28 8.00 1xb4A1 THR 117 HA -0.03 -0.00 0.31 -0.75 4.39 3.92 1xb4A1 THR 117 HB -0.03 0.34 0.43 -0.04 4.32 5.01 1xb4A1 THR 117 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.07 1xb4A1 THR 118 H -0.07 0.10 -0.09 -0.55 8.28 7.67 1xb4A1 THR 118 HA -0.15 0.11 0.32 -0.75 4.39 3.92 1xb4A1 THR 118 HB -0.18 0.70 0.21 -0.04 4.32 5.01 1xb4A1 THR 118 HG23 -0.08 -0.03 0.05 -0.04 1.22 1.11 1xb4A1 THR 119 H -0.16 0.28 0.38 -0.55 8.28 8.23 1xb4A1 THR 119 HA -0.09 0.09 0.75 -0.75 4.39 4.38 1xb4A1 THR 119 HB -0.08 0.01 -0.03 -0.04 4.32 4.18 1xb4A1 THR 119 HG23 -0.13 -0.00 -0.14 -0.04 1.22 0.90 1xb4A1 ARG 120 H -0.26 0.59 0.31 -0.55 8.46 8.55 1xb4A1 ARG 120 HA -0.16 0.03 0.83 -0.75 4.34 4.28 1xb4A1 ARG 120 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.83 1xb4A1 ARG 120 HB3 -0.10 -0.04 -0.20 -0.04 1.80 1.41 1xb4A1 ARG 120 HG2 -0.15 0.08 -0.08 -0.04 1.67 1.49 1xb4A1 ARG 120 HG3 -0.07 -0.01 -0.22 -0.04 1.67 1.33 1xb4A1 ARG 120 HD2 -0.20 -0.07 -0.20 -0.04 3.22 2.71 1xb4A1 ARG 120 HD3 -0.29 0.11 -0.12 -0.04 3.22 2.88 1xb4A1 TYR 121 H 0.08 0.70 0.38 -0.55 8.29 8.90 1xb4A1 TYR 121 HA -0.07 0.32 1.15 -0.75 4.56 5.21 1xb4A1 TYR 121 HB2 -0.46 -0.01 -0.04 -0.04 3.06 2.51 1xb4A1 TYR 121 HB3 -0.18 -0.00 -0.18 -0.04 2.98 2.57 1xb4A1 TYR 121 HD2 -0.63 0.02 -0.38 -0.04 7.15 6.11 1xb4A1 TYR 121 HE2 -0.61 -0.02 -0.19 -0.04 6.85 5.99 1xb4A1 PHE 122 H 0.27 0.55 0.28 -0.55 8.34 8.89 1xb4A1 PHE 122 HA 0.05 0.31 0.75 -0.75 4.62 4.97 1xb4A1 PHE 122 HB2 -0.04 -0.04 0.03 -0.04 3.15 3.06 1xb4A1 PHE 122 HB3 -0.01 -0.07 0.20 -0.04 3.06 3.13 1xb4A1 PHE 122 HD2 -0.02 0.08 0.02 -0.04 7.28 7.31 1xb4A1 PHE 122 HE2 0.00 0.06 -0.04 -0.04 7.38 7.36 1xb4A1 PHE 122 HZ -0.67 0.01 -0.13 -0.04 7.32 6.50 1xb4A1 ILE 123 H 0.49 0.64 0.19 -0.55 8.25 9.02 1xb4A1 ILE 123 HA 0.27 0.02 0.63 -0.75 4.18 4.35 1xb4A1 ILE 123 HB 0.50 0.08 0.06 -0.04 1.89 2.49 1xb4A1 ILE 123 HG12 0.38 0.11 -0.23 -0.04 1.49 1.71 1xb4A1 ILE 123 HG13 0.35 -0.00 -0.22 -0.04 1.21 1.30 1xb4A1 ILE 123 HG23 0.41 -0.01 -0.19 -0.04 0.93 1.10 1xb4A1 ILE 123 HD13 0.45 -0.03 -0.24 -0.04 0.88 1.03 1xb4A1 LEU 124 H 0.11 0.60 0.28 -0.55 8.37 8.82 1xb4A1 LEU 124 HA -0.15 0.15 0.90 -0.75 4.35 4.49 1xb4A1 LEU 124 HB2 -0.03 0.07 -0.23 -0.04 1.64 1.41 1xb4A1 LEU 124 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1xb4A1 LEU 124 HG -0.16 0.05 -0.11 -0.04 1.64 1.38 1xb4A1 LEU 124 HD13 -1.00 0.05 -0.36 -0.04 0.93 -0.42 1xb4A1 LEU 124 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 1xb4A1 TRP 125 H -0.27 0.31 -0.05 -0.55 7.97 7.41 1xb4A1 TRP 125 HA 0.06 0.08 0.48 -0.75 4.62 4.49 1xb4A1 TRP 125 HB2 0.03 -0.02 -0.01 -0.04 3.23 3.19 1xb4A1 TRP 125 HB3 0.05 -0.03 0.04 -0.04 3.23 3.25 1xb4A1 TRP 125 HD1 0.11 -0.11 -0.16 -0.04 7.22 7.02 1xb4A1 TRP 125 HE1 -0.18 0.31 -0.03 -0.04 10.20 10.26 1xb4A1 TRP 125 HE3 0.02 -0.06 -0.14 -0.04 7.59 7.36 1xb4A1 TRP 125 HZ2 -1.21 0.07 -0.10 -0.04 7.44 6.17 1xb4A1 TRP 125 HZ3 0.15 -0.08 -0.03 -0.04 7.13 7.13 1xb4A1 TRP 125 HH2 0.24 0.08 -0.01 -0.04 7.19 7.46 1xb4A1 LYS 126 H -0.09 0.18 -0.32 -0.55 8.42 7.63 1xb4A1 LYS 126 HA -0.21 0.08 0.68 -0.75 4.32 4.12 1xb4A1 LYS 126 HB2 -0.76 0.02 -0.15 -0.04 1.87 0.93 1xb4A1 LYS 126 HB3 -2.10 0.03 0.00 -0.04 1.79 -0.32 1xb4A1 LYS 126 HG2 -1.06 -0.05 -0.22 -0.04 1.46 0.09 1xb4A1 LYS 126 HG3 -0.47 -0.02 0.01 -0.04 1.46 0.95 1xb4A1 LYS 126 HD2 -0.54 0.04 -0.07 -0.04 1.69 1.08 1xb4A1 LYS 126 HD3 -1.95 -0.00 -0.09 -0.04 1.68 -0.41 1xb4A1 LYS 126 HE2 -0.20 -0.02 -0.03 -0.04 2.99 2.70 1xb4A1 LYS 126 HE3 -0.35 0.02 -0.13 -0.04 2.99 2.50 1xb4A1 SER 127 H -0.13 0.11 0.05 -0.55 8.46 7.94 1xb4A1 SER 127 HA -0.01 0.23 0.36 -0.75 4.49 4.32 1xb4A1 SER 127 HB2 -0.02 0.18 0.14 -0.04 3.95 4.21 1xb4A1 SER 127 HB3 -0.06 -0.06 0.11 -0.04 3.93 3.88 1xb4A1 LEU 128 H 0.04 0.21 0.19 -0.55 8.37 8.26 1xb4A1 LEU 128 HA 0.25 0.17 0.49 -0.75 4.35 4.50 1xb4A1 LEU 128 HB2 0.04 -0.09 0.18 -0.04 1.64 1.73 1xb4A1 LEU 128 HB3 0.07 0.14 0.02 -0.04 1.64 1.83 1xb4A1 LEU 128 HG -0.02 0.03 0.04 -0.04 1.64 1.65 1xb4A1 LEU 128 HD13 0.05 0.03 0.00 -0.04 0.93 0.98 1xb4A1 LEU 128 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1xb4A1 ASP 129 H 0.03 0.10 0.01 -0.55 8.40 8.00 1xb4A1 ASP 129 HA 0.03 0.14 0.37 -0.75 4.63 4.42 1xb4A1 ASP 129 HB2 0.01 -0.06 0.08 -0.04 2.71 2.71 1xb4A1 ASP 129 HB3 0.01 0.05 -0.03 -0.04 2.70 2.70 1xb4A1 SER 130 H -0.02 -0.05 -0.51 -0.55 8.46 7.33 1xb4A1 SER 130 HA -0.03 0.03 0.31 -0.75 4.49 4.04 1xb4A1 SER 130 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.83 1xb4A1 SER 130 HB3 -0.23 0.19 -0.03 -0.04 3.93 3.81 1xb4A1 TRP 131 H 0.06 0.70 -0.22 -0.55 7.97 7.96 1xb4A1 TRP 131 HA 0.05 -0.05 0.38 -0.75 4.62 4.25 1xb4A1 TRP 131 HB2 -0.05 0.11 0.19 -0.04 3.23 3.44 1xb4A1 TRP 131 HB3 -0.06 -0.05 -0.05 -0.04 3.23 3.03 1xb4A1 TRP 131 HD1 -0.17 0.01 -0.21 -0.04 7.22 6.80 1xb4A1 TRP 131 HE1 -0.46 -0.05 0.04 -0.04 10.20 9.70 1xb4A1 TRP 131 HE3 0.18 -0.06 -0.03 -0.04 7.59 7.64 1xb4A1 TRP 131 HZ2 -1.80 0.02 -0.05 -0.04 7.44 5.57 1xb4A1 TRP 131 HZ3 0.39 -0.18 -0.22 -0.04 7.13 7.08 1xb4A1 TRP 131 HH2 0.20 0.11 -0.20 -0.04 7.19 7.26 1xb4A1 ALA 132 H 0.16 0.74 -0.14 -0.55 8.40 8.62 1xb4A1 ALA 132 HA 0.04 0.09 0.35 -0.75 4.34 4.06 1xb4A1 ALA 132 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 1xb4A1 SER 133 H 0.06 0.54 -0.19 -0.55 8.46 8.33 1xb4A1 SER 133 HA 0.07 -0.00 0.36 -0.75 4.49 4.17 1xb4A1 SER 133 HB2 0.06 0.10 0.17 -0.04 3.95 4.24 1xb4A1 SER 133 HB3 0.07 -0.06 0.01 -0.04 3.93 3.91 1xb4A1 LEU 134 H 0.14 0.55 0.00 -0.55 8.37 8.51 1xb4A1 LEU 134 HA 0.28 -0.05 0.32 -0.75 4.35 4.15 1xb4A1 LEU 134 HB2 0.19 -0.01 0.12 -0.04 1.64 1.89 1xb4A1 LEU 134 HB3 0.36 0.13 0.14 -0.04 1.64 2.23 1xb4A1 LEU 134 HG 0.80 0.00 -0.22 -0.04 1.64 2.18 1xb4A1 LEU 134 HD13 0.56 -0.02 0.11 -0.04 0.93 1.54 1xb4A1 LEU 134 HD23 0.42 -0.04 0.02 -0.04 0.89 1.25 1xb4A1 ILE 135 H 0.17 0.71 -0.35 -0.55 8.25 8.22 1xb4A1 ILE 135 HA 0.01 -0.02 0.48 -0.75 4.18 3.89 1xb4A1 ILE 135 HB -0.06 0.12 0.07 -0.04 1.89 1.98 1xb4A1 ILE 135 HG12 -1.61 -0.08 -0.08 -0.04 1.49 -0.32 1xb4A1 ILE 135 HG13 -0.08 0.23 -0.04 -0.04 1.21 1.28 1xb4A1 ILE 135 HG23 -0.22 -0.02 -0.16 -0.04 0.93 0.48 1xb4A1 ILE 135 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.29 1xb4A1 LEU 136 H 0.12 0.81 0.11 -0.55 8.37 8.87 1xb4A1 LEU 136 HA 0.16 -0.06 0.27 -0.75 4.35 3.97 1xb4A1 LEU 136 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1xb4A1 LEU 136 HB3 0.09 0.09 0.22 -0.04 1.64 2.01 1xb4A1 LEU 136 HG 0.10 -0.02 -0.37 -0.04 1.64 1.31 1xb4A1 LEU 136 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 1xb4A1 LEU 136 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1xb4A1 GLN 137 H 0.22 1.03 -0.23 -0.55 8.47 8.94 1xb4A1 GLN 137 HA 0.18 -0.07 0.33 -0.75 4.36 4.05 1xb4A1 GLN 137 HB2 0.25 0.11 0.02 -0.04 2.15 2.49 1xb4A1 GLN 137 HB3 0.39 0.07 0.14 -0.04 2.02 2.58 1xb4A1 GLN 137 HG2 0.17 -0.05 0.02 -0.04 2.40 2.50 1xb4A1 GLN 137 HG3 0.19 -0.04 -0.03 -0.04 2.39 2.47 1xb4A1 GLN 137 HE21 0.19 0.00 -0.01 -0.04 6.97 7.11 1xb4A1 GLN 137 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.76 1xb4A1 TRP 138 H 0.42 0.56 -0.02 -0.55 7.97 8.38 1xb4A1 TRP 138 HA -0.02 -0.05 0.28 -0.75 4.62 4.07 1xb4A1 TRP 138 HB2 -0.62 -0.04 0.18 -0.04 3.23 2.71 1xb4A1 TRP 138 HB3 -0.15 0.21 0.17 -0.04 3.23 3.42 1xb4A1 TRP 138 HD1 -3.84 -0.05 0.01 -0.04 7.22 3.30 1xb4A1 TRP 138 HE1 -0.77 0.26 -0.15 -0.04 10.20 9.50 1xb4A1 TRP 138 HE3 -1.21 0.02 -0.18 -0.04 7.59 6.19 1xb4A1 TRP 138 HZ2 -0.24 -0.05 -0.19 -0.04 7.44 6.93 1xb4A1 TRP 138 HZ3 -1.68 -0.03 -0.14 -0.04 7.13 5.24 1xb4A1 TRP 138 HH2 -0.32 -0.06 -0.12 -0.04 7.19 6.65 1xb4A1 PHE 139 H 0.60 0.49 -0.30 -0.55 8.34 8.58 1xb4A1 PHE 139 HA -0.35 -0.06 0.22 -0.75 4.62 3.67 1xb4A1 PHE 139 HB2 0.11 0.36 0.11 -0.04 3.15 3.69 1xb4A1 PHE 139 HB3 0.03 -0.09 -0.18 -0.04 3.06 2.78 1xb4A1 PHE 139 HD2 0.16 0.13 -0.30 -0.04 7.28 7.22 1xb4A1 PHE 139 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.23 1xb4A1 PHE 139 HZ 0.07 -0.01 -0.17 -0.04 7.32 7.18 1xb4A1 GLU 140 H 0.16 0.62 -0.04 -0.55 8.60 8.79 1xb4A1 GLU 140 HA 0.02 -0.03 0.59 -0.75 4.29 4.12 1xb4A1 GLU 140 HB2 0.08 0.07 0.18 -0.04 2.09 2.38 1xb4A1 GLU 140 HB3 0.04 -0.08 0.08 -0.04 1.99 1.99 1xb4A1 GLU 140 HG2 0.06 -0.04 0.04 -0.04 2.34 2.35 1xb4A1 GLU 140 HG3 0.11 0.25 0.07 -0.04 2.34 2.74 1xb4A1 ASP 141 H 0.06 0.75 0.04 -0.55 8.40 8.71 1xb4A1 ASP 141 HA 0.03 -0.02 0.41 -0.75 4.63 4.31 1xb4A1 ASP 141 HB2 0.22 0.08 -0.05 -0.04 2.71 2.91 1xb4A1 ASP 141 HB3 0.20 -0.03 0.16 -0.04 2.70 2.99 1xb4A1 SER 142 H -0.20 0.08 -1.26 -0.55 8.46 6.53 1xb4A1 SER 142 HA -0.20 0.10 0.66 -0.75 4.49 4.29 1xb4A1 SER 142 HB2 -1.11 0.04 -0.03 -0.04 3.95 2.81 1xb4A1 SER 142 HB3 -0.64 -0.11 0.17 -0.04 3.93 3.30 1xb4A1 GLY 143 H -0.11 0.61 0.11 -0.55 8.43 8.50 1xb4A1 GLY 143 HA2 -0.05 0.04 0.52 -0.51 4.01 4.01 1xb4A1 GLY 143 HA3 -0.07 0.02 0.36 -0.51 4.01 3.80 1xb4A1 LYS 144 H -0.24 0.42 -0.78 -0.55 8.42 7.27 1xb4A1 LYS 144 HA -0.03 -0.04 0.41 -0.75 4.32 3.91 1xb4A1 LYS 144 HB2 -0.34 0.07 0.01 -0.04 1.87 1.57 1xb4A1 LYS 144 HB3 -0.02 -0.13 0.16 -0.04 1.79 1.76 1xb4A1 LYS 144 HG2 -0.13 -0.08 0.10 -0.04 1.46 1.31 1xb4A1 LYS 144 HG3 -0.37 0.34 0.13 -0.04 1.46 1.52 1xb4A1 LYS 144 HD2 -0.67 0.03 -0.03 -0.04 1.69 0.98 1xb4A1 LYS 144 HD3 -0.05 -0.09 -0.00 -0.04 1.68 1.50 1xb4A1 LYS 144 HE2 -0.07 -0.04 0.03 -0.04 2.99 2.87 1xb4A1 LYS 144 HE3 -0.25 0.08 0.03 -0.04 2.99 2.82 1xb4A1 LEU 145 H 0.01 0.17 -1.25 -0.55 8.37 6.76 1xb4A1 LEU 145 HA 0.15 -0.01 0.16 -0.75 4.35 3.90 1xb4A1 LEU 145 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.53 1xb4A1 LEU 145 HB3 0.02 0.04 0.04 -0.04 1.64 1.69 1xb4A1 LEU 145 HG 0.01 0.04 0.17 -0.04 1.64 1.82 1xb4A1 LEU 145 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1xb4A1 LEU 145 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1xb4A1 ASN 146 H 0.06 -0.05 -0.68 -0.55 8.53 7.32 1xb4A1 ASN 146 HA 0.01 0.36 0.86 -0.75 4.76 5.24 1xb4A1 ASN 146 HB2 0.01 0.01 -0.18 -0.04 2.88 2.68 1xb4A1 ASN 146 HB3 0.02 -0.07 -0.05 -0.04 2.79 2.65 1xb4A1 ASN 146 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1xb4A1 ASN 146 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.57 1xb4A1 GLN 147 H 0.08 0.11 0.18 -0.55 8.47 8.29 1xb4A1 GLN 147 HA 0.04 0.08 0.49 -0.75 4.36 4.22 1xb4A1 GLN 147 HB2 0.09 0.10 0.15 -0.04 2.15 2.45 1xb4A1 GLN 147 HB3 0.07 -0.15 0.15 -0.04 2.02 2.05 1xb4A1 GLN 147 HG2 0.03 -0.01 0.05 -0.04 2.40 2.43 1xb4A1 GLN 147 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 1xb4A1 GLN 147 HE21 0.00 0.02 0.03 -0.04 6.97 6.97 1xb4A1 GLN 147 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 1xb4A1 VAL 148 H 0.07 0.12 0.11 -0.55 8.24 7.99 1xb4A1 VAL 148 HA 0.09 0.39 1.00 -0.75 4.13 4.86 1xb4A1 VAL 148 HB 0.04 -0.06 0.16 -0.04 2.12 2.23 1xb4A1 VAL 148 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1xb4A1 VAL 148 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1xb4A1 ILE 149 H 0.20 0.51 0.21 -0.55 8.25 8.62 1xb4A1 ILE 149 HA 0.10 0.15 1.08 -0.75 4.18 4.76 1xb4A1 ILE 149 HB 0.18 -0.01 -0.03 -0.04 1.89 1.99 1xb4A1 ILE 149 HG12 0.06 0.34 -0.29 -0.04 1.49 1.55 1xb4A1 ILE 149 HG13 0.09 -0.17 0.08 -0.04 1.21 1.17 1xb4A1 ILE 149 HG23 0.33 0.02 -0.05 -0.04 0.93 1.19 1xb4A1 ILE 149 HD13 0.03 0.00 -0.24 -0.04 0.88 0.63 1xb4A1 THR 150 H 0.07 0.09 0.17 -0.55 8.28 8.06 1xb4A1 THR 150 HA 0.04 0.13 0.84 -0.75 4.39 4.65 1xb4A1 THR 150 HB 0.06 -0.10 0.23 -0.04 4.32 4.47 1xb4A1 THR 150 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 1xb4A1 LEU 151 H 0.02 0.55 0.23 -0.55 8.37 8.62 1xb4A1 LEU 151 HA -0.07 0.16 0.36 -0.75 4.35 4.04 1xb4A1 LEU 151 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 1xb4A1 LEU 151 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.52 1xb4A1 LEU 151 HG -0.01 0.04 -0.29 -0.04 1.64 1.34 1xb4A1 LEU 151 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 1xb4A1 LEU 151 HD23 -0.03 0.02 -0.26 -0.04 0.89 0.57 1xb4A1 TYR 152 H 0.11 0.08 -0.04 -0.55 8.29 7.89 1xb4A1 TYR 152 HA -0.07 0.11 0.36 -0.75 4.56 4.20 1xb4A1 TYR 152 HB2 -0.04 -0.02 0.11 -0.04 3.06 3.07 1xb4A1 TYR 152 HB3 -0.03 -0.09 0.10 -0.04 2.98 2.93 1xb4A1 TYR 152 HD2 -0.02 -0.03 -0.20 -0.04 7.15 6.86 1xb4A1 TYR 152 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 1xb4A1 GLU 153 H 0.18 -0.04 -0.26 -0.55 8.60 7.93 1xb4A1 GLU 153 HA 0.12 0.14 0.30 -0.75 4.29 4.09 1xb4A1 GLU 153 HB2 0.14 -0.12 0.10 -0.04 2.09 2.16 1xb4A1 GLU 153 HB3 0.06 0.05 -0.03 -0.04 1.99 2.03 1xb4A1 GLU 153 HG2 0.07 0.07 0.06 -0.04 2.34 2.51 1xb4A1 GLU 153 HG3 0.12 -0.03 0.11 -0.04 2.34 2.50 1xb4A1 LEU 154 H -0.08 -0.01 -1.00 -0.55 8.37 6.73 1xb4A1 LEU 154 HA -0.38 -0.02 0.27 -0.75 4.35 3.47 1xb4A1 LEU 154 HB2 -0.14 0.05 0.12 -0.04 1.64 1.62 1xb4A1 LEU 154 HB3 -0.22 0.08 -0.04 -0.04 1.64 1.41 1xb4A1 LEU 154 HG -0.51 -0.03 -0.05 -0.04 1.64 1.01 1xb4A1 LEU 154 HD13 -0.64 -0.00 -0.11 -0.04 0.93 0.13 1xb4A1 LEU 154 HD23 -0.11 -0.02 -0.17 -0.04 0.89 0.55 1xb4A1 SER 155 H -0.20 0.45 -0.62 -0.55 8.46 7.53 1xb4A1 SER 155 HA -0.03 0.24 1.04 -0.75 4.49 4.99 1xb4A1 SER 155 HB2 -0.27 -0.26 0.18 -0.04 3.95 3.55 1xb4A1 SER 155 HB3 -0.23 0.11 -0.11 -0.04 3.93 3.66 1xb4A1 ASP 158 HA 0.07 -0.04 0.28 -0.75 4.63 4.18 1xb4A1 ASP 158 HB2 0.10 -0.05 0.26 -0.04 2.71 2.99 1xb4A1 ASP 158 HB3 0.09 -0.16 0.21 -0.04 2.70 2.80 1xb4A1 GLU 159 H 0.09 0.02 0.14 -0.55 8.60 8.30 1xb4A1 GLU 159 HA 0.04 0.17 0.44 -0.75 4.29 4.18 1xb4A1 GLU 159 HB2 0.07 -0.05 0.07 -0.04 2.09 2.14 1xb4A1 GLU 159 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1xb4A1 GLU 159 HG2 0.07 -0.05 0.09 -0.04 2.34 2.41 1xb4A1 GLU 159 HG3 0.06 -0.03 0.04 -0.04 2.34 2.37 1xb4A1 THR 160 H 0.11 0.00 -0.11 -0.55 8.28 7.73 1xb4A1 THR 160 HA 0.19 0.03 0.30 -0.75 4.39 4.15 1xb4A1 THR 160 HB 0.33 0.08 -0.05 -0.04 4.32 4.64 1xb4A1 THR 160 HG23 0.23 -0.01 0.01 -0.04 1.22 1.41 1xb4A1 VAL 161 H 0.03 0.24 -0.37 -0.55 8.24 7.59 1xb4A1 VAL 161 HA -0.24 0.02 0.69 -0.75 4.13 3.85 1xb4A1 VAL 161 HB -0.28 -0.16 0.02 -0.04 2.12 1.66 1xb4A1 VAL 161 HG13 -0.93 0.05 -0.02 -0.04 0.97 0.04 1xb4A1 VAL 161 HG23 0.14 0.00 -0.13 -0.04 0.95 0.92 1xb4A1 ASN 162 H 0.70 -0.07 0.17 -0.55 8.53 8.78 1xb4A1 ASN 162 HA -0.12 0.10 0.41 -0.75 4.76 4.39 1xb4A1 ASN 162 HB2 -0.01 0.29 -0.34 -0.04 2.88 2.78 1xb4A1 ASN 162 HB3 0.11 -0.06 -0.03 -0.04 2.79 2.77 1xb4A1 ASN 162 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.95 1xb4A1 ASN 162 HD22 -0.07 -0.04 0.06 -0.04 7.74 7.65 1xb4A1 TRP 163 H 0.21 -0.01 0.20 -0.55 7.97 7.82 1xb4A1 TRP 163 HA -0.05 0.19 0.70 -0.75 4.62 4.70 1xb4A1 TRP 163 HB2 -1.02 -0.02 0.08 -0.04 3.23 2.22 1xb4A1 TRP 163 HB3 -0.10 -0.05 0.15 -0.04 3.23 3.20 1xb4A1 TRP 163 HD1 0.22 0.00 0.07 -0.04 7.22 7.47 1xb4A1 TRP 163 HE1 0.24 -0.00 0.00 -0.04 10.20 10.40 1xb4A1 TRP 163 HE3 -0.11 -0.76 -0.07 -0.04 7.59 6.61 1xb4A1 TRP 163 HZ2 0.12 0.06 -0.01 -0.04 7.44 7.57 1xb4A1 TRP 163 HZ3 0.14 0.22 -0.02 -0.04 7.13 7.42 1xb4A1 TRP 163 HH2 0.15 0.05 0.02 -0.04 7.19 7.37 1xb4A1 GLU 164 H 0.28 0.13 0.13 -0.55 8.60 8.59 1xb4A1 GLU 164 HA 0.38 0.14 0.30 -0.75 4.29 4.35 1xb4A1 GLU 164 HB2 0.56 -0.07 0.08 -0.04 2.09 2.61 1xb4A1 GLU 164 HB3 0.79 0.08 0.04 -0.04 1.99 2.85 1xb4A1 GLU 164 HG2 0.26 0.07 0.07 -0.04 2.34 2.70 1xb4A1 GLU 164 HG3 0.21 -0.07 0.13 -0.04 2.34 2.57 1xb4A1 PHE 165 H 0.33 -0.05 -0.41 -0.55 8.34 7.66 1xb4A1 PHE 165 HA 0.22 0.16 0.35 -0.75 4.62 4.60 1xb4A1 PHE 165 HB2 -0.29 -0.00 0.05 -0.04 3.15 2.87 1xb4A1 PHE 165 HB3 0.30 -0.05 -0.01 -0.04 3.06 3.26 1xb4A1 PHE 165 HD2 0.09 -0.00 -0.28 -0.04 7.28 7.04 1xb4A1 PHE 165 HE2 -0.38 0.21 -0.09 -0.04 7.38 7.08 1xb4A1 PHE 165 HZ -1.19 0.01 0.00 -0.04 7.32 6.10 1xb4A1 HIS 166 H 0.11 0.57 -0.39 -0.55 8.41 8.16 1xb4A1 HIS 166 HA -0.02 0.00 0.45 -0.75 4.63 4.30 1xb4A1 HIS 166 HB2 -0.03 -0.19 -0.09 -0.04 3.26 2.92 1xb4A1 HIS 166 HB3 0.09 0.09 -0.02 -0.04 3.20 3.31 1xb4A1 HIS 166 HD2 0.07 -0.04 -0.10 -0.04 6.97 6.86 1xb4A1 HIS 166 HE1 -0.02 0.22 -0.15 -0.04 7.75 7.76 1xb4A1 ARG 167 H -0.46 -0.22 0.25 -0.55 8.46 7.48 1xb4A1 ARG 167 HA -0.32 -0.03 0.35 -0.75 4.34 3.59 1xb4A1 ARG 167 HB2 -0.04 0.27 -0.43 -0.04 1.90 1.66 1xb4A1 ARG 167 HB3 0.08 -0.04 0.18 -0.04 1.80 1.98 1xb4A1 ARG 167 HG2 -0.54 0.00 -0.05 -0.04 1.67 1.04 1xb4A1 ARG 167 HG3 -0.05 0.00 -0.02 -0.04 1.67 1.56 1xb4A1 ARG 167 HD2 -0.05 -0.08 0.09 -0.04 3.22 3.13 1xb4A1 ARG 167 HD3 -0.21 0.01 0.10 -0.04 3.22 3.07 1xb4A1 MET 168 H -0.28 0.37 -0.32 -0.55 8.47 7.70 1xb4A1 MET 168 HA -1.42 0.08 0.47 -0.75 4.52 2.89 1xb4A1 MET 168 HB2 -1.25 0.10 0.01 -0.04 2.15 0.97 1xb4A1 MET 168 HB3 -0.67 -0.02 0.03 -0.04 2.03 1.34 1xb4A1 MET 168 HG2 -1.09 0.03 -0.21 -0.04 2.63 1.32 1xb4A1 MET 168 HG3 -2.33 -0.01 -0.05 -0.04 2.56 0.13 1xb4A1 MET 168 HE3 -1.70 -0.00 -0.09 -0.04 2.10 0.27 1xb4A1 PRO 169 HA -0.23 0.09 0.37 -0.51 4.44 4.16 1xb4A1 PRO 169 HB2 -0.42 -0.19 0.00 -0.04 2.28 1.63 1xb4A1 PRO 169 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 1xb4A1 PRO 169 HG2 -0.54 0.01 0.05 -0.04 2.03 1.51 1xb4A1 PRO 169 HG3 -0.12 0.11 0.10 -0.04 2.03 2.08 1xb4A1 PRO 169 HD2 -1.14 0.05 0.13 -0.04 3.68 2.68 1xb4A1 PRO 169 HD3 -1.00 0.27 0.26 -0.04 3.65 3.14 1xb4A1 GLU 170 H -0.15 0.16 0.15 -0.55 8.60 8.21 1xb4A1 GLU 170 HA -0.19 0.22 0.44 -0.75 4.29 4.01 1xb4A1 GLU 170 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.05 1xb4A1 GLU 170 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 1xb4A1 GLU 170 HG2 -0.12 0.17 -0.23 -0.04 2.34 2.12 1xb4A1 GLU 170 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 1xb4A1 SER 171 H -0.09 0.12 -0.05 -0.55 8.46 7.89 1xb4A1 SER 171 HA -0.05 0.07 0.31 -0.75 4.49 4.06 1xb4A1 SER 171 HB2 0.04 0.09 -0.02 -0.04 3.95 4.02 1xb4A1 SER 171 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 1xb4A1 LEU 172 H -0.30 0.07 -0.49 -0.55 8.37 7.11 1xb4A1 LEU 172 HA -0.07 0.09 0.50 -0.75 4.35 4.12 1xb4A1 LEU 172 HB2 -1.03 0.13 -0.08 -0.04 1.64 0.62 1xb4A1 LEU 172 HB3 -2.25 0.04 -0.03 -0.04 1.64 -0.64 1xb4A1 LEU 172 HG -0.62 -0.11 -0.08 -0.04 1.64 0.79 1xb4A1 LEU 172 HD13 -1.87 0.02 -0.08 -0.04 0.93 -1.04 1xb4A1 LEU 172 HD23 -0.31 0.01 -0.18 -0.04 0.89 0.36 1xb4A1 LEU 173 H -0.31 0.29 -0.39 -0.55 8.37 7.41 1xb4A1 LEU 173 HA -0.35 0.05 0.30 -0.75 4.35 3.59 1xb4A1 LEU 173 HB2 -0.35 0.35 0.04 -0.04 1.64 1.64 1xb4A1 LEU 173 HB3 -0.19 -0.01 0.11 -0.04 1.64 1.51 1xb4A1 LEU 173 HG -0.23 -0.09 -0.16 -0.04 1.64 1.11 1xb4A1 LEU 173 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 1xb4A1 LEU 173 HD23 -0.27 0.02 -0.14 -0.04 0.89 0.45 1xb4A1 TYR 174 H -0.02 0.71 -0.24 -0.55 8.29 8.19 1xb4A1 TYR 174 HA -0.17 -0.02 0.27 -0.75 4.56 3.89 1xb4A1 TYR 174 HB2 -0.19 -0.03 0.04 -0.04 3.06 2.85 1xb4A1 TYR 174 HB3 -0.27 0.28 0.10 -0.04 2.98 3.06 1xb4A1 TYR 174 HD2 -0.71 0.04 -0.06 -0.04 7.15 6.38 1xb4A1 TYR 174 HE2 -0.37 -0.01 -0.04 -0.04 6.85 6.38 1xb4A1 TYR 175 H 0.09 0.32 -0.39 -0.55 8.29 7.76 1xb4A1 TYR 175 HA -0.31 -0.01 0.45 -0.75 4.56 3.94 1xb4A1 TYR 175 HB2 0.10 0.18 0.08 -0.04 3.06 3.39 1xb4A1 TYR 175 HB3 0.04 -0.04 0.05 -0.04 2.98 2.98 1xb4A1 TYR 175 HD2 0.04 0.08 0.10 -0.04 7.15 7.33 1xb4A1 TYR 175 HE2 0.09 0.02 0.03 -0.04 6.85 6.95 1xb4A1 CYS 176 H -0.06 0.51 -0.38 -0.55 8.50 8.02 1xb4A1 CYS 176 HA 0.04 0.04 0.59 -0.75 4.58 4.50 1xb4A1 CYS 176 HB2 -0.15 0.18 0.03 -0.04 2.97 2.98 1xb4A1 CYS 176 HB3 0.03 -0.09 -0.11 -0.04 2.97 2.76 1xb4A1 LEU 177 H -0.19 0.35 -0.24 -0.55 8.37 7.74 1xb4A1 LEU 177 HA -0.11 0.12 0.61 -0.75 4.35 4.21 1xb4A1 LEU 177 HB2 -0.20 0.08 0.02 -0.04 1.64 1.51 1xb4A1 LEU 177 HB3 -0.14 -0.06 -0.11 -0.04 1.64 1.29 1xb4A1 LEU 177 HG -0.16 0.04 -0.21 -0.04 1.64 1.28 1xb4A1 LEU 177 HD13 -0.11 -0.02 -0.27 -0.04 0.93 0.49 1xb4A1 LEU 177 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 1xb4A1 LYS 178 H -0.34 0.40 -0.10 -0.55 8.42 7.83 1xb4A1 LYS 178 HA -0.25 -0.03 0.32 -0.75 4.32 3.61 1xb4A1 LYS 178 HB2 -0.55 0.09 0.14 -0.04 1.87 1.51 1xb4A1 LYS 178 HB3 -0.16 0.14 0.05 -0.04 1.79 1.77 1xb4A1 LYS 178 HG2 -0.12 -0.00 -0.01 -0.04 1.46 1.29 1xb4A1 LYS 178 HG3 -0.11 -0.06 -0.08 -0.04 1.46 1.17 1xb4A1 LYS 178 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.44 1xb4A1 LYS 178 HD3 -0.43 0.01 0.00 -0.04 1.68 1.22 1xb4A1 LYS 178 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xb4A1 LYS 178 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1xb4A1 PRO 179 HA -0.04 -0.05 0.30 -0.51 4.44 4.15 1xb4A1 PRO 179 HB2 -0.02 0.12 -0.09 -0.04 2.28 2.24 1xb4A1 PRO 179 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 1xb4A1 PRO 179 HG2 0.01 0.04 -0.20 -0.04 2.03 1.84 1xb4A1 PRO 179 HG3 -0.01 -0.05 -0.05 -0.04 2.03 1.88 1xb4A1 PRO 179 HD2 -0.07 0.22 -1.03 -0.04 3.68 2.76 1xb4A1 PRO 179 HD3 -0.08 0.24 -0.10 -0.04 3.65 3.66 1xb4A1 LEU 180 H -0.08 0.65 -0.45 -0.55 8.37 7.94 1xb4A1 LEU 180 HA -0.05 0.05 0.49 -0.75 4.35 4.08 1xb4A1 LEU 180 HB2 -0.10 0.22 0.11 -0.04 1.64 1.82 1xb4A1 LEU 180 HB3 -0.11 -0.10 -0.19 -0.04 1.64 1.20 1xb4A1 LEU 180 HG -0.09 -0.03 -0.05 -0.04 1.64 1.44 1xb4A1 LEU 180 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.74 1xb4A1 LEU 180 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 1xb4A1 CYS 181 H -0.09 0.40 -0.08 -0.55 8.50 8.19 1xb4A1 CYS 181 HA -0.06 0.18 0.54 -0.75 4.58 4.49 1xb4A1 CYS 181 HB2 -0.08 0.10 0.17 -0.04 2.97 3.12 1xb4A1 CYS 181 HB3 -0.05 -0.09 0.04 -0.04 2.97 2.84 1xb4A1 ASP 182 H -0.05 0.35 -0.07 -0.55 8.40 8.08 1xb4A1 ASP 182 HA -0.02 -0.01 0.53 -0.75 4.63 4.37 1xb4A1 ASP 182 HB2 -0.02 0.17 0.02 -0.04 2.71 2.84 1xb4A1 ASP 182 HB3 -0.01 -0.08 0.11 -0.04 2.70 2.67 1xb4A1 ARG 183 H -0.01 0.07 0.12 -0.55 8.46 8.08 1xb4A1 ARG 183 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1xb4A1 ARG 183 HB2 -0.02 0.52 0.23 -0.04 1.90 2.59 1xb4A1 ARG 183 HB3 -0.01 -0.09 0.18 -0.04 1.80 1.84 1xb4A1 ARG 183 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1xb4A1 ARG 183 HG3 -0.01 -0.08 -0.33 -0.04 1.67 1.20 1xb4A1 ARG 183 HD2 -0.00 -0.12 -0.06 -0.04 3.22 3.00 1xb4A1 ARG 183 HD3 -0.01 0.18 -0.12 -0.04 3.22 3.22 1xb4A1 ASN 184 H -0.02 0.01 -0.63 -0.55 8.53 7.34 1xb4A1 ASN 184 HA -0.03 0.20 0.30 -0.75 4.76 4.48 1xb4A1 ASN 184 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.81 1xb4A1 ASN 184 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.86 1xb4A1 ASN 184 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.95 1xb4A1 ASN 184 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1xb4A1 ARG 185 H -0.05 0.77 -0.08 -0.55 8.46 8.55 1xb4A1 ARG 185 HA -0.04 0.14 1.02 -0.75 4.34 4.71 1xb4A1 ARG 185 HB2 -0.06 0.03 0.08 -0.04 1.90 1.91 1xb4A1 ARG 185 HB3 -0.05 -0.13 0.16 -0.04 1.80 1.73 1xb4A1 ARG 185 HG2 -0.03 0.63 -0.04 -0.04 1.67 2.19 1xb4A1 ARG 185 HG3 -0.02 -0.12 0.03 -0.04 1.67 1.51 1xb4A1 ARG 185 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 1xb4A1 ARG 185 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1xb4A1 ALA 186 H -0.06 0.28 0.06 -0.55 8.40 8.13 1xb4A1 ALA 186 HA -0.09 0.21 0.80 -0.75 4.34 4.50 1xb4A1 ALA 186 HB3 -0.15 -0.03 -0.29 -0.04 1.41 0.90 1xb4A1 THR 187 H -0.07 0.75 0.32 -0.55 8.28 8.73 1xb4A1 THR 187 HA -0.04 0.12 0.90 -0.75 4.39 4.62 1xb4A1 THR 187 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1xb4A1 THR 187 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1xb4A1 MET 188 H -0.02 0.14 0.14 -0.55 8.47 8.18 1xb4A1 MET 188 HA -0.01 0.19 1.01 -0.75 4.52 4.95 1xb4A1 MET 188 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 1xb4A1 MET 188 HB3 0.03 -0.00 0.02 -0.04 2.03 2.03 1xb4A1 MET 188 HG2 -0.02 0.05 -0.14 -0.04 2.63 2.48 1xb4A1 MET 188 HG3 -0.03 -0.01 -0.16 -0.04 2.56 2.32 1xb4A1 MET 188 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.05 1xb4A1 LEU 189 H 0.00 0.64 0.24 -0.55 8.37 8.71 1xb4A1 LEU 189 HA -0.01 0.19 0.93 -0.75 4.35 4.70 1xb4A1 LEU 189 HB2 0.00 -0.14 0.01 -0.04 1.64 1.47 1xb4A1 LEU 189 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.64 1xb4A1 LEU 189 HG 0.00 -0.01 -0.31 -0.04 1.64 1.29 1xb4A1 LEU 189 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 1xb4A1 LEU 189 HD23 -0.00 0.06 -0.29 -0.04 0.89 0.61 1xb4A1 LYS 190 H -0.02 0.19 0.08 -0.55 8.42 8.12 1xb4A1 LYS 190 HA -0.03 0.25 0.93 -0.75 4.32 4.71 1xb4A1 LYS 190 HB2 -0.05 -0.13 -0.43 -0.04 1.87 1.22 1xb4A1 LYS 190 HB3 -0.04 -0.02 -0.42 -0.04 1.79 1.26 1xb4A1 LYS 190 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1xb4A1 LYS 190 HG3 -0.03 0.11 -0.19 -0.04 1.46 1.32 1xb4A1 LYS 190 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.51 1xb4A1 LYS 190 HD3 -0.03 0.01 -0.12 -0.04 1.68 1.50 1xb4A1 LYS 190 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1xb4A1 LYS 190 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1xb4A1 ASP 191 H -0.04 0.37 0.15 -0.55 8.40 8.33 1xb4A1 ASP 191 HA -0.02 0.23 0.72 -0.75 4.63 4.81 1xb4A1 ASP 191 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.75 1xb4A1 ASP 191 HB3 -0.03 0.08 0.05 -0.04 2.70 2.76 1xb4A1 GLU 192 H -0.02 0.17 0.12 -0.55 8.60 8.32 1xb4A1 GLU 192 HA -0.02 0.11 0.34 -0.75 4.29 3.97 1xb4A1 GLU 192 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1xb4A1 GLU 192 HB3 -0.02 0.02 0.14 -0.04 1.99 2.10 1xb4A1 GLU 192 HG2 -0.02 -0.07 0.08 -0.04 2.34 2.29 1xb4A1 GLU 192 HG3 -0.02 0.05 -0.14 -0.04 2.34 2.19 1xb4A1 ASN 193 H -0.03 0.02 -0.39 -0.55 8.53 7.59 1xb4A1 ASN 193 HA -0.03 0.22 0.72 -0.75 4.76 4.92 1xb4A1 ASN 193 HB2 -0.04 -0.04 0.09 -0.04 2.88 2.86 1xb4A1 ASN 193 HB3 -0.03 0.06 0.11 -0.04 2.79 2.89 1xb4A1 ASN 193 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 1xb4A1 ASN 193 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.70 1xb4A1 ASP 194 H -0.03 0.39 -0.54 -0.55 8.40 7.66 1xb4A1 ASP 194 HA -0.04 0.06 0.19 -0.75 4.63 4.09 1xb4A1 ASP 194 HB2 -0.04 0.03 -0.09 -0.04 2.71 2.56 1xb4A1 ASP 194 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.72 1xb4A1 LYS 195 H -0.05 -0.08 -0.48 -0.55 8.42 7.26 1xb4A1 LYS 195 HA -0.12 0.19 0.92 -0.75 4.32 4.56 1xb4A1 LYS 195 HB2 -0.07 0.15 0.01 -0.04 1.87 1.92 1xb4A1 LYS 195 HB3 -0.06 -0.19 0.01 -0.04 1.79 1.51 1xb4A1 LYS 195 HG2 -0.08 0.24 -0.29 -0.04 1.46 1.29 1xb4A1 LYS 195 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1xb4A1 LYS 195 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 1xb4A1 LYS 195 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 1xb4A1 LYS 195 HE2 -0.06 0.08 -0.00 -0.04 2.99 2.97 1xb4A1 LYS 195 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1xb4A1 VAL 196 H -0.18 0.17 0.10 -0.55 8.24 7.78 1xb4A1 VAL 196 HA -0.04 0.09 0.37 -0.75 4.13 3.79 1xb4A1 VAL 196 HB -0.15 -0.02 0.09 -0.04 2.12 2.00 1xb4A1 VAL 196 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1xb4A1 VAL 196 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 1xb4A1 ILE 197 H -0.02 0.55 0.49 -0.55 8.25 8.72 1xb4A1 ILE 197 HA -0.02 0.12 0.94 -0.75 4.18 4.47 1xb4A1 ILE 197 HB -0.01 0.07 0.03 -0.04 1.89 1.94 1xb4A1 ILE 197 HG12 -0.03 0.24 -0.18 -0.04 1.49 1.48 1xb4A1 ILE 197 HG13 -0.03 -0.08 -0.05 -0.04 1.21 1.01 1xb4A1 ILE 197 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1xb4A1 ILE 197 HD13 -0.03 0.07 -0.10 -0.04 0.88 0.77 1xb4A1 ALA 198 H 0.00 0.41 0.38 -0.55 8.40 8.64 1xb4A1 ALA 198 HA 0.03 0.11 0.87 -0.75 4.34 4.59 1xb4A1 ALA 198 HB3 0.03 0.01 -0.22 -0.04 1.41 1.18 1xb4A1 ILE 199 H 0.06 0.64 0.24 -0.55 8.25 8.65 1xb4A1 ILE 199 HA -0.00 0.09 0.81 -0.75 4.18 4.33 1xb4A1 ILE 199 HB -0.01 -0.06 -0.33 -0.04 1.89 1.46 1xb4A1 ILE 199 HG12 -0.11 0.09 -0.26 -0.04 1.49 1.18 1xb4A1 ILE 199 HG13 -0.06 -0.02 -0.27 -0.04 1.21 0.83 1xb4A1 ILE 199 HG23 0.06 0.03 -0.23 -0.04 0.93 0.74 1xb4A1 ILE 199 HD13 -0.13 -0.01 -0.26 -0.04 0.88 0.44 1xb4A1 LYS 200 H -0.04 0.66 0.31 -0.55 8.42 8.80 1xb4A1 LYS 200 HA 0.02 0.32 0.99 -0.75 4.32 4.89 1xb4A1 LYS 200 HB2 -0.00 0.22 -0.01 -0.04 1.87 2.04 1xb4A1 LYS 200 HB3 0.02 -0.11 -0.05 -0.04 1.79 1.60 1xb4A1 LYS 200 HG2 -0.02 0.06 0.13 -0.04 1.46 1.58 1xb4A1 LYS 200 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.39 1xb4A1 LYS 200 HD2 -0.00 0.09 -0.05 -0.04 1.69 1.69 1xb4A1 LYS 200 HD3 0.00 -0.07 -0.09 -0.04 1.68 1.48 1xb4A1 LYS 200 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1xb4A1 LYS 200 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1xb4A1 VAL 201 H -0.14 0.22 -0.07 -0.55 8.24 7.70 1xb4A1 VAL 201 HA -0.18 0.26 0.91 -0.75 4.13 4.36 1xb4A1 VAL 201 HB -0.33 0.10 0.03 -0.04 2.12 1.88 1xb4A1 VAL 201 HG13 -0.92 -0.03 -0.27 -0.04 0.97 -0.28 1xb4A1 VAL 201 HG23 -0.39 0.02 -0.05 -0.04 0.95 0.49