============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 5 0.900 -50.828 13.064 -65.605 -99.200 -91.000 HIS 6 0.900 -54.274 16.693 -60.112 -99.200 -91.000 HIS 7 0.900 -49.820 8.338 -58.992 -99.200 -91.000 HIS 8 0.900 -52.502 14.764 -53.553 -99.200 -91.000 HIS 9 0.900 -46.315 11.086 -54.081 -99.200 -91.000 HIS 10 0.900 -49.375 13.277 -47.699 -99.200 -91.000 TRP 42 1.040 -12.573 -9.686 3.390 -99.200 -91.000 TRP6 42 1.020 -13.645 -8.986 1.410 -99.200 -91.000 PHE 50 1.000 -9.452 -0.887 1.847 -99.200 -91.000 PHE 51 1.000 -0.960 0.386 -4.748 -99.200 -91.000 TYR 58 0.840 0.012 11.141 -4.375 -99.200 -91.000 PHE 64 1.000 -3.072 19.064 -7.916 -99.200 -91.000 TYR 79 0.840 19.258 5.416 4.407 -99.200 -91.000 TYR 81 0.840 14.360 3.013 2.063 -99.200 -91.000 HIS 82 0.900 8.557 -1.412 7.931 -99.200 -91.000 TRP 83 1.040 10.755 0.217 -0.317 -99.200 -91.000 TRP6 83 1.020 8.889 1.238 0.710 -99.200 -91.000 TYR 100 0.840 10.871 8.456 0.814 -99.200 -91.000 TYR 103 0.840 12.282 5.397 -5.527 -99.200 -91.000 TRP 107 1.040 8.411 -2.426 -0.947 -99.200 -91.000 TRP6 107 1.020 7.166 -2.583 1.050 -99.200 -91.000 PHE 118 1.000 -0.029 -10.283 -3.065 -99.200 -91.000 PHE 126 1.000 -2.656 -15.986 2.277 -99.200 -91.000 PHE 130 1.000 -1.732 -11.732 2.495 -99.200 -91.000 PHE 142 1.000 -5.173 5.329 6.517 -99.200 -91.000 TYR 145 0.840 -7.227 7.925 0.337 -99.200 -91.000 HIS 147 0.900 1.148 12.897 2.639 -99.200 -91.000 TYR 149 0.840 -9.572 13.966 3.778 -99.200 -91.000 HIS 150 0.900 -5.871 15.203 8.005 -99.200 -91.000 HIS 152 0.900 -1.359 17.183 -1.128 -99.200 -91.000 PHE 153 1.000 -10.695 18.373 2.866 -99.200 -91.000 HIS 164 0.900 -14.485 9.753 -7.355 -99.200 -91.000 PHE 169 1.000 -9.536 9.114 4.924 -99.200 -91.000 HIS 171 0.900 -14.504 -0.054 0.336 -99.200 -91.000 PHE 172 1.000 -7.137 3.065 3.461 -99.200 -91.000 PHE 174 1.000 -19.362 0.273 6.859 -99.200 -91.000 PHE 175 1.000 -10.271 -4.677 5.282 -99.200 -91.000 PHE 179 1.000 -13.223 -9.580 7.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3bA4 MET 14 HA 0.00 -0.06 0.22 -0.75 4.52 3.93 1r3bA4 MET 14 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1r3bA4 MET 14 HB3 0.00 -0.01 -0.04 -0.04 2.03 1.94 1r3bA4 MET 14 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1r3bA4 MET 14 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 1r3bA4 MET 14 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1r3bA4 GLY 15 H 0.01 0.16 0.15 -0.55 8.43 8.21 1r3bA4 GLY 15 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1r3bA4 GLY 15 HA3 0.01 0.19 0.69 -0.51 4.01 4.39 1r3bA4 SER 16 H 0.03 0.27 0.22 -0.55 8.46 8.42 1r3bA4 SER 16 HA 0.02 0.14 0.54 -0.75 4.49 4.44 1r3bA4 SER 16 HB2 0.02 -0.00 -0.32 -0.04 3.95 3.61 1r3bA4 SER 16 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 1r3bA4 SER 17 H 0.05 0.24 0.15 -0.55 8.46 8.36 1r3bA4 SER 17 HA 0.11 0.04 0.53 -0.75 4.49 4.41 1r3bA4 SER 17 HB2 0.02 0.15 -0.16 -0.04 3.95 3.92 1r3bA4 SER 17 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.79 1r3bA4 HIS 18 H -0.04 0.16 0.17 -0.55 8.41 8.15 1r3bA4 HIS 18 HA 0.05 0.22 0.96 -0.75 4.63 5.11 1r3bA4 HIS 18 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 1r3bA4 HIS 18 HB3 0.04 0.01 -0.02 -0.04 3.20 3.19 1r3bA4 HIS 18 HD2 0.09 0.01 -0.17 -0.04 6.97 6.85 1r3bA4 HIS 18 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 1r3bA4 HIS 19 H 0.20 0.24 0.18 -0.55 8.41 8.48 1r3bA4 HIS 19 HA -0.02 0.14 0.77 -0.75 4.63 4.77 1r3bA4 HIS 19 HB2 -0.03 -0.01 -0.06 -0.04 3.26 3.12 1r3bA4 HIS 19 HB3 -0.04 -0.01 -0.09 -0.04 3.20 3.01 1r3bA4 HIS 19 HD2 -0.13 -0.02 -0.05 -0.04 6.97 6.72 1r3bA4 HIS 19 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 1r3bA4 HIS 20 H 0.06 0.23 0.07 -0.55 8.41 8.22 1r3bA4 HIS 20 HA 0.10 0.15 0.88 -0.75 4.63 5.01 1r3bA4 HIS 20 HB2 0.10 -0.04 -0.16 -0.04 3.26 3.12 1r3bA4 HIS 20 HB3 0.06 0.01 0.09 -0.04 3.20 3.31 1r3bA4 HIS 20 HD2 0.07 0.08 -0.24 -0.04 6.97 6.84 1r3bA4 HIS 20 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1r3bA4 HIS 21 H 0.23 0.20 0.09 -0.55 8.41 8.38 1r3bA4 HIS 21 HA 0.06 0.17 0.93 -0.75 4.63 5.04 1r3bA4 HIS 21 HB2 0.04 -0.02 0.07 -0.04 3.26 3.31 1r3bA4 HIS 21 HB3 0.01 0.01 -0.06 -0.04 3.20 3.12 1r3bA4 HIS 21 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1r3bA4 HIS 21 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.64 1r3bA4 HIS 22 H -0.29 0.25 0.16 -0.55 8.41 7.99 1r3bA4 HIS 22 HA 0.02 0.12 0.82 -0.75 4.63 4.84 1r3bA4 HIS 22 HB2 -0.01 0.06 0.00 -0.04 3.26 3.28 1r3bA4 HIS 22 HB3 0.03 0.03 -0.17 -0.04 3.20 3.06 1r3bA4 HIS 22 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.80 1r3bA4 HIS 22 HE1 -0.08 0.02 0.04 -0.04 7.75 7.68 1r3bA4 HIS 23 H 0.09 0.19 0.16 -0.55 8.41 8.31 1r3bA4 HIS 23 HA -0.13 0.23 0.91 -0.75 4.63 4.88 1r3bA4 HIS 23 HB2 -0.03 -0.02 -0.03 -0.04 3.26 3.14 1r3bA4 HIS 23 HB3 -0.03 -0.00 -0.03 -0.04 3.20 3.10 1r3bA4 HIS 23 HD2 -0.04 -0.01 -0.07 -0.04 6.97 6.81 1r3bA4 HIS 23 HE1 -0.12 0.01 0.03 -0.04 7.75 7.63 1r3bA4 SER 24 H 0.09 0.21 0.10 -0.55 8.46 8.31 1r3bA4 SER 24 HA 0.04 0.12 0.73 -0.75 4.49 4.62 1r3bA4 SER 24 HB2 0.05 -0.04 -0.04 -0.04 3.95 3.87 1r3bA4 SER 24 HB3 0.02 0.03 -0.05 -0.04 3.93 3.89 1r3bA4 SER 25 H 0.01 0.27 0.16 -0.55 8.46 8.36 1r3bA4 SER 25 HA -0.03 0.16 0.76 -0.75 4.49 4.63 1r3bA4 SER 25 HB2 -0.07 0.04 -0.11 -0.04 3.95 3.77 1r3bA4 SER 25 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 1r3bA4 GLY 26 H -0.02 0.10 0.08 -0.55 8.43 8.05 1r3bA4 GLY 26 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 1r3bA4 GLY 26 HA3 -0.00 0.23 0.92 -0.51 4.01 4.64 1r3bA4 LEU 27 H -0.01 0.14 0.09 -0.55 8.37 8.05 1r3bA4 LEU 27 HA -0.00 0.20 0.91 -0.75 4.35 4.71 1r3bA4 LEU 27 HB2 -0.01 -0.02 -0.11 -0.04 1.64 1.46 1r3bA4 LEU 27 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.74 1r3bA4 LEU 27 HG -0.00 0.04 -0.21 -0.04 1.64 1.43 1r3bA4 LEU 27 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1r3bA4 LEU 27 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1r3bA4 VAL 28 H -0.00 0.19 0.02 -0.55 8.24 7.90 1r3bA4 VAL 28 HA -0.00 0.17 0.81 -0.75 4.13 4.35 1r3bA4 VAL 28 HB -0.00 -0.02 0.18 -0.04 2.12 2.24 1r3bA4 VAL 28 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 1r3bA4 VAL 28 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 1r3bA4 PRO 29 HA -0.00 0.04 0.39 -0.51 4.44 4.36 1r3bA4 PRO 29 HB2 -0.00 0.07 0.04 -0.04 2.28 2.35 1r3bA4 PRO 29 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1r3bA4 PRO 29 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 1r3bA4 PRO 29 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1r3bA4 PRO 29 HD2 -0.00 0.04 0.31 -0.04 3.68 3.98 1r3bA4 PRO 29 HD3 -0.00 0.33 0.20 -0.04 3.65 4.13 1r3bA4 ARG 30 H -0.00 0.21 0.23 -0.55 8.46 8.34 1r3bA4 ARG 30 HA -0.00 0.15 0.59 -0.75 4.34 4.33 1r3bA4 ARG 30 HB2 -0.00 -0.10 0.10 -0.04 1.90 1.86 1r3bA4 ARG 30 HB3 -0.00 0.14 -0.04 -0.04 1.80 1.86 1r3bA4 ARG 30 HG2 -0.00 0.10 -0.12 -0.04 1.67 1.60 1r3bA4 ARG 30 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1r3bA4 ARG 30 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1r3bA4 ARG 30 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 1r3bA4 GLY 31 H -0.00 0.11 0.07 -0.55 8.43 8.07 1r3bA4 GLY 31 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.88 1r3bA4 GLY 31 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 1r3bA4 SER 32 H 0.00 0.27 0.22 -0.55 8.46 8.41 1r3bA4 SER 32 HA 0.00 0.12 0.51 -0.75 4.49 4.37 1r3bA4 SER 32 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1r3bA4 SER 32 HB3 0.00 0.16 0.04 -0.04 3.93 4.08 1r3bA4 ALA 33 H 0.00 0.28 0.19 -0.55 8.40 8.32 1r3bA4 ALA 33 HA 0.00 0.10 0.59 -0.75 4.34 4.27 1r3bA4 ALA 33 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1r3bA4 THR 34 H 0.00 0.24 0.12 -0.55 8.28 8.09 1r3bA4 THR 34 HA 0.00 0.13 0.77 -0.75 4.39 4.53 1r3bA4 THR 34 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1r3bA4 THR 34 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1r3bA4 LEU 35 H 0.00 0.25 0.15 -0.55 8.37 8.22 1r3bA4 LEU 35 HA 0.00 0.16 0.91 -0.75 4.35 4.67 1r3bA4 LEU 35 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1r3bA4 LEU 35 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 1r3bA4 LEU 35 HG 0.00 0.05 -0.51 -0.04 1.64 1.14 1r3bA4 LEU 35 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1r3bA4 LEU 35 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1r3bA4 GLY 36 H 0.00 0.15 -0.00 -0.55 8.43 8.04 1r3bA4 GLY 36 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1r3bA4 GLY 36 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 1r3bA4 SER 37 H 0.00 0.24 0.10 -0.55 8.46 8.25 1r3bA4 SER 37 HA 0.00 0.10 0.74 -0.75 4.49 4.58 1r3bA4 SER 37 HB2 0.00 0.02 0.02 -0.04 3.95 3.94 1r3bA4 SER 37 HB3 0.00 0.08 -0.10 -0.04 3.93 3.87 1r3bA4 GLY 38 H 0.01 0.13 0.01 -0.55 8.43 8.03 1r3bA4 GLY 38 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1r3bA4 GLY 38 HA3 0.00 0.24 0.84 -0.51 4.01 4.58 1r3bA4 ASN 39 H 0.02 0.22 0.12 -0.55 8.53 8.35 1r3bA4 ASN 39 HA 0.02 0.23 1.00 -0.75 4.76 5.25 1r3bA4 ASN 39 HB2 0.02 0.04 0.01 -0.04 2.88 2.91 1r3bA4 ASN 39 HB3 0.04 -0.11 0.14 -0.04 2.79 2.81 1r3bA4 ASN 39 HD21 0.04 -0.35 -0.06 -0.04 7.03 6.63 1r3bA4 ASN 39 HD22 0.03 0.13 0.02 -0.04 7.74 7.88 1r3bA4 LEU 40 H 0.02 0.26 0.11 -0.55 8.37 8.21 1r3bA4 LEU 40 HA 0.07 0.12 0.38 -0.75 4.35 4.17 1r3bA4 LEU 40 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1r3bA4 LEU 40 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 1r3bA4 LEU 40 HG -0.12 0.04 -0.03 -0.04 1.64 1.49 1r3bA4 LEU 40 HD13 -0.23 0.00 -0.13 -0.04 0.93 0.53 1r3bA4 LEU 40 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1r3bA4 ARG 41 H 0.05 0.07 -0.13 -0.55 8.46 7.89 1r3bA4 ARG 41 HA 0.14 0.13 0.35 -0.75 4.34 4.20 1r3bA4 ARG 41 HB2 0.06 -0.04 0.08 -0.04 1.90 1.96 1r3bA4 ARG 41 HB3 0.06 0.06 -0.08 -0.04 1.80 1.80 1r3bA4 ARG 41 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 1r3bA4 ARG 41 HG3 0.13 0.01 0.01 -0.04 1.67 1.78 1r3bA4 ARG 41 HD2 0.07 0.04 -0.02 -0.04 3.22 3.26 1r3bA4 ARG 41 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.20 1r3bA4 GLN 42 H 0.08 0.01 -0.42 -0.55 8.47 7.59 1r3bA4 GLN 42 HA 0.06 0.16 0.40 -0.75 4.36 4.24 1r3bA4 GLN 42 HB2 0.05 -0.11 0.12 -0.04 2.15 2.17 1r3bA4 GLN 42 HB3 0.09 0.08 0.14 -0.04 2.02 2.29 1r3bA4 GLN 42 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.38 1r3bA4 GLN 42 HG3 0.07 0.12 0.03 -0.04 2.39 2.57 1r3bA4 GLN 42 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 1r3bA4 GLN 42 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 1r3bA4 ALA 43 H 0.17 0.27 -0.12 -0.55 8.40 8.18 1r3bA4 ALA 43 HA 0.37 0.06 0.35 -0.75 4.34 4.36 1r3bA4 ALA 43 HB3 0.13 -0.00 0.07 -0.04 1.41 1.57 1r3bA4 VAL 44 H 0.31 0.10 -0.83 -0.55 8.24 7.27 1r3bA4 VAL 44 HA 0.59 0.09 0.71 -0.75 4.13 4.77 1r3bA4 VAL 44 HB 0.29 0.03 0.05 -0.04 2.12 2.45 1r3bA4 VAL 44 HG13 0.44 -0.04 -0.08 -0.04 0.97 1.25 1r3bA4 VAL 44 HG23 0.07 -0.07 -0.14 -0.04 0.95 0.77 1r3bA4 MET 45 H 0.24 0.52 0.03 -0.55 8.47 8.71 1r3bA4 MET 45 HA 0.08 0.08 0.92 -0.75 4.52 4.84 1r3bA4 MET 45 HB2 0.03 0.07 0.09 -0.04 2.15 2.31 1r3bA4 MET 45 HB3 -0.08 0.03 -0.09 -0.04 2.03 1.85 1r3bA4 MET 45 HG2 -0.01 -0.05 -0.03 -0.04 2.63 2.50 1r3bA4 MET 45 HG3 0.02 0.04 -0.01 -0.04 2.56 2.57 1r3bA4 MET 45 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1r3bA4 LEU 46 H -0.66 0.08 0.09 -0.55 8.37 7.33 1r3bA4 LEU 46 HA -2.30 0.01 0.32 -0.75 4.35 1.62 1r3bA4 LEU 46 HB2 -0.80 -0.04 0.15 -0.04 1.64 0.92 1r3bA4 LEU 46 HB3 -0.37 0.04 0.17 -0.04 1.64 1.44 1r3bA4 LEU 46 HG -0.23 0.08 -0.07 -0.04 1.64 1.39 1r3bA4 LEU 46 HD13 -0.26 0.04 0.03 -0.04 0.93 0.70 1r3bA4 LEU 46 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.63 1r3bA4 PRO 47 HA -0.11 0.05 0.45 -0.51 4.44 4.32 1r3bA4 PRO 47 HB2 -0.00 -0.08 0.02 -0.04 2.28 2.18 1r3bA4 PRO 47 HB3 0.00 0.01 0.13 -0.04 2.02 2.13 1r3bA4 PRO 47 HG2 0.07 -0.06 -0.04 -0.04 2.03 1.96 1r3bA4 PRO 47 HG3 0.19 0.01 0.01 -0.04 2.03 2.20 1r3bA4 PRO 47 HD2 -0.46 -0.06 0.15 -0.04 3.68 3.27 1r3bA4 PRO 47 HD3 -0.34 0.39 0.11 -0.04 3.65 3.78 1r3bA4 GLU 48 H -0.04 0.01 0.14 -0.55 8.60 8.17 1r3bA4 GLU 48 HA -0.03 -0.02 0.32 -0.75 4.29 3.81 1r3bA4 GLU 48 HB2 -0.02 -0.10 0.14 -0.04 2.09 2.07 1r3bA4 GLU 48 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 1r3bA4 GLU 48 HG2 -0.04 0.28 -0.22 -0.04 2.34 2.32 1r3bA4 GLU 48 HG3 -0.01 -0.10 -0.09 -0.04 2.34 2.10 1r3bA4 GLY 49 H -0.03 0.00 0.09 -0.55 8.43 7.95 1r3bA4 GLY 49 HA2 -0.04 0.05 0.34 -0.51 4.01 3.86 1r3bA4 GLY 49 HA3 -0.03 -0.09 0.42 -0.51 4.01 3.79 1r3bA4 GLU 50 H -0.03 0.11 0.09 -0.55 8.60 8.22 1r3bA4 GLU 50 HA -0.06 0.24 0.69 -0.75 4.29 4.40 1r3bA4 GLU 50 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 1r3bA4 GLU 50 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 1r3bA4 GLU 50 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1r3bA4 GLU 50 HG3 -0.05 0.10 -0.63 -0.04 2.34 1.72 1r3bA4 ASP 51 H -0.04 0.32 -0.03 -0.55 8.40 8.10 1r3bA4 ASP 51 HA -0.04 0.12 0.76 -0.75 4.63 4.71 1r3bA4 ASP 51 HB2 0.00 0.02 0.10 -0.04 2.71 2.80 1r3bA4 ASP 51 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.60 1r3bA4 LEU 52 H -0.04 0.22 0.08 -0.55 8.37 8.09 1r3bA4 LEU 52 HA 0.06 0.17 0.47 -0.75 4.35 4.29 1r3bA4 LEU 52 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1r3bA4 LEU 52 HB3 -0.05 -0.11 0.20 -0.04 1.64 1.64 1r3bA4 LEU 52 HG 0.07 0.07 0.03 -0.04 1.64 1.76 1r3bA4 LEU 52 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1r3bA4 LEU 52 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1r3bA4 ASN 53 H -0.26 0.13 0.05 -0.55 8.53 7.90 1r3bA4 ASN 53 HA -0.54 0.10 0.32 -0.75 4.76 3.88 1r3bA4 ASN 53 HB2 -3.80 0.11 -0.00 -0.04 2.88 -0.85 1r3bA4 ASN 53 HB3 -1.06 -0.02 0.09 -0.04 2.79 1.76 1r3bA4 ASN 53 HD21 -0.85 0.12 -0.11 -0.04 7.03 6.15 1r3bA4 ASN 53 HD22 -0.27 0.04 -0.00 -0.04 7.74 7.46 1r3bA4 GLU 54 H -0.27 -0.03 -0.58 -0.55 8.60 7.18 1r3bA4 GLU 54 HA -0.12 0.12 0.46 -0.75 4.29 4.00 1r3bA4 GLU 54 HB2 -0.07 0.03 0.02 -0.04 2.09 2.03 1r3bA4 GLU 54 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1r3bA4 GLU 54 HG2 0.09 0.05 -0.14 -0.04 2.34 2.30 1r3bA4 GLU 54 HG3 0.08 -0.03 -0.21 -0.04 2.34 2.14 1r3bA4 TRP 55 H 0.15 0.58 0.01 -0.55 7.97 8.16 1r3bA4 TRP 55 HA -0.04 0.02 0.37 -0.75 4.62 4.22 1r3bA4 TRP 55 HB2 -0.07 0.07 0.21 -0.04 3.23 3.40 1r3bA4 TRP 55 HB3 -0.19 0.03 0.21 -0.04 3.23 3.25 1r3bA4 TRP 55 HD1 -1.14 -0.02 -0.03 -0.04 7.22 5.99 1r3bA4 TRP 55 HE1 0.27 0.10 -0.02 -0.04 10.20 10.51 1r3bA4 TRP 55 HE3 -0.00 -0.07 0.02 -0.04 7.59 7.50 1r3bA4 TRP 55 HZ2 0.24 0.09 -0.70 -0.04 7.44 7.04 1r3bA4 TRP 55 HZ3 0.02 -0.05 -0.07 -0.04 7.13 6.98 1r3bA4 TRP 55 HH2 0.08 0.01 -0.36 -0.04 7.19 6.88 1r3bA4 ILE 56 H 0.05 0.54 -0.19 -0.55 8.25 8.10 1r3bA4 ILE 56 HA -0.08 0.05 0.38 -0.75 4.18 3.78 1r3bA4 ILE 56 HB 0.32 0.07 0.07 -0.04 1.89 2.30 1r3bA4 ILE 56 HG12 0.07 0.00 -0.01 -0.04 1.49 1.52 1r3bA4 ILE 56 HG13 0.02 0.05 0.07 -0.04 1.21 1.32 1r3bA4 ILE 56 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.00 1r3bA4 ILE 56 HD13 0.06 -0.05 -0.27 -0.04 0.88 0.58 1r3bA4 ALA 57 H 0.09 0.39 -0.16 -0.55 8.40 8.18 1r3bA4 ALA 57 HA 0.46 0.00 0.45 -0.75 4.34 4.49 1r3bA4 ALA 57 HB3 0.28 0.03 0.12 -0.04 1.41 1.80 1r3bA4 VAL 58 H 0.00 0.70 -0.19 -0.55 8.24 8.20 1r3bA4 VAL 58 HA -0.01 -0.00 0.42 -0.75 4.13 3.78 1r3bA4 VAL 58 HB -0.17 0.16 0.14 -0.04 2.12 2.21 1r3bA4 VAL 58 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1r3bA4 VAL 58 HG23 0.14 -0.06 -0.15 -0.04 0.95 0.83 1r3bA4 ASN 59 H -0.42 0.60 -0.11 -0.55 8.53 8.05 1r3bA4 ASN 59 HA -0.38 0.04 0.54 -0.75 4.76 4.20 1r3bA4 ASN 59 HB2 -0.76 0.13 0.15 -0.04 2.88 2.36 1r3bA4 ASN 59 HB3 -0.66 -0.09 0.06 -0.04 2.79 2.05 1r3bA4 ASN 59 HD21 -1.32 0.36 0.20 -0.04 7.03 6.23 1r3bA4 ASN 59 HD22 -4.22 -0.02 -0.02 -0.04 7.74 3.44 1r3bA4 THR 60 H -0.10 0.43 -0.23 -0.55 8.28 7.83 1r3bA4 THR 60 HA -0.07 0.01 0.44 -0.75 4.39 4.02 1r3bA4 THR 60 HB 0.10 0.14 0.20 -0.04 4.32 4.72 1r3bA4 THR 60 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1r3bA4 VAL 61 H 0.02 0.44 -0.08 -0.55 8.24 8.07 1r3bA4 VAL 61 HA 0.07 0.05 0.38 -0.75 4.13 3.87 1r3bA4 VAL 61 HB -0.04 0.08 0.06 -0.04 2.12 2.17 1r3bA4 VAL 61 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 1r3bA4 VAL 61 HG23 -0.03 0.07 0.09 -0.04 0.95 1.04 1r3bA4 ASP 62 H -0.09 0.28 -0.42 -0.55 8.40 7.62 1r3bA4 ASP 62 HA -0.16 0.03 0.46 -0.75 4.63 4.21 1r3bA4 ASP 62 HB2 -0.24 0.10 0.26 -0.04 2.71 2.78 1r3bA4 ASP 62 HB3 -0.40 -0.04 -0.01 -0.04 2.70 2.21 1r3bA4 PHE 63 H -0.06 0.96 0.05 -0.55 8.34 8.74 1r3bA4 PHE 63 HA -0.47 -0.03 0.44 -0.75 4.62 3.81 1r3bA4 PHE 63 HB2 -0.31 0.29 0.25 -0.04 3.15 3.34 1r3bA4 PHE 63 HB3 -0.32 -0.05 -0.01 -0.04 3.06 2.63 1r3bA4 PHE 63 HD2 -1.15 0.07 0.03 -0.04 7.28 6.19 1r3bA4 PHE 63 HE2 -0.86 -0.01 -0.14 -0.04 7.38 6.33 1r3bA4 PHE 63 HZ 0.04 0.17 -0.33 -0.04 7.32 7.16 1r3bA4 PHE 64 H 0.15 0.75 -0.01 -0.55 8.34 8.67 1r3bA4 PHE 64 HA -0.01 -0.04 0.35 -0.75 4.62 4.17 1r3bA4 PHE 64 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.12 1r3bA4 PHE 64 HB3 -0.05 0.15 0.08 -0.04 3.06 3.20 1r3bA4 PHE 64 HD2 -0.02 0.00 -0.04 -0.04 7.28 7.18 1r3bA4 PHE 64 HE2 -0.02 -0.03 0.03 -0.04 7.38 7.32 1r3bA4 PHE 64 HZ -0.02 0.12 0.06 -0.04 7.32 7.44 1r3bA4 ASN 65 H -0.08 0.30 -0.68 -0.55 8.53 7.52 1r3bA4 ASN 65 HA -0.35 0.03 0.49 -0.75 4.76 4.19 1r3bA4 ASN 65 HB2 -0.10 0.39 0.31 -0.04 2.88 3.43 1r3bA4 ASN 65 HB3 -0.15 -0.05 0.05 -0.04 2.79 2.59 1r3bA4 ASN 65 HD21 -0.13 -0.05 -0.00 -0.04 7.03 6.81 1r3bA4 ASN 65 HD22 -0.08 -0.01 -0.00 -0.04 7.74 7.61 1r3bA4 GLN 66 H -0.26 0.73 0.11 -0.55 8.47 8.50 1r3bA4 GLN 66 HA -0.16 0.01 0.43 -0.75 4.36 3.88 1r3bA4 GLN 66 HB2 -0.44 0.12 0.22 -0.04 2.15 2.00 1r3bA4 GLN 66 HB3 -0.28 -0.07 0.02 -0.04 2.02 1.65 1r3bA4 GLN 66 HG2 -0.26 -0.06 0.04 -0.04 2.40 2.08 1r3bA4 GLN 66 HG3 -0.24 -0.02 0.07 -0.04 2.39 2.16 1r3bA4 GLN 66 HE21 -1.13 -0.01 -0.06 -0.04 6.97 5.72 1r3bA4 GLN 66 HE22 -0.67 -0.04 0.00 -0.04 7.69 6.94 1r3bA4 ILE 67 H -0.29 0.70 -0.11 -0.55 8.25 8.00 1r3bA4 ILE 67 HA -0.33 0.02 0.46 -0.75 4.18 3.58 1r3bA4 ILE 67 HB -0.13 -0.06 -0.03 -0.04 1.89 1.63 1r3bA4 ILE 67 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.24 1r3bA4 ILE 67 HG13 -0.19 -0.03 0.11 -0.04 1.21 1.06 1r3bA4 ILE 67 HG23 -0.64 -0.02 -0.03 -0.04 0.93 0.20 1r3bA4 ILE 67 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.84 1r3bA4 ASN 68 H -0.30 0.47 -0.28 -0.55 8.53 7.87 1r3bA4 ASN 68 HA -0.12 -0.03 0.42 -0.75 4.76 4.28 1r3bA4 ASN 68 HB2 -1.08 0.10 0.21 -0.04 2.88 2.07 1r3bA4 ASN 68 HB3 -0.54 0.06 0.22 -0.04 2.79 2.49 1r3bA4 ASN 68 HD21 -0.16 0.06 -0.45 -0.04 7.03 6.44 1r3bA4 ASN 68 HD22 -0.10 -0.04 -0.09 -0.04 7.74 7.47 1r3bA4 MET 69 H -0.14 0.64 -0.26 -0.55 8.47 8.17 1r3bA4 MET 69 HA -0.04 0.01 0.40 -0.75 4.52 4.14 1r3bA4 MET 69 HB2 -0.08 0.15 0.13 -0.04 2.15 2.31 1r3bA4 MET 69 HB3 -0.02 0.09 0.11 -0.04 2.03 2.17 1r3bA4 MET 69 HG2 0.03 -0.03 -0.09 -0.04 2.63 2.49 1r3bA4 MET 69 HG3 -0.02 -0.03 0.05 -0.04 2.56 2.53 1r3bA4 MET 69 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1r3bA4 LEU 70 H 0.06 0.42 -0.27 -0.55 8.37 8.04 1r3bA4 LEU 70 HA 0.10 0.03 0.42 -0.75 4.35 4.14 1r3bA4 LEU 70 HB2 0.35 0.21 0.22 -0.04 1.64 2.38 1r3bA4 LEU 70 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.80 1r3bA4 LEU 70 HG 0.44 0.01 -0.04 -0.04 1.64 2.01 1r3bA4 LEU 70 HD13 0.20 -0.06 -0.12 -0.04 0.93 0.92 1r3bA4 LEU 70 HD23 0.16 0.06 -0.01 -0.04 0.89 1.06 1r3bA4 TYR 71 H 0.23 0.52 -0.08 -0.55 8.29 8.41 1r3bA4 TYR 71 HA -0.04 -0.01 0.38 -0.75 4.56 4.13 1r3bA4 TYR 71 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 1r3bA4 TYR 71 HB3 -0.00 0.14 0.04 -0.04 2.98 3.11 1r3bA4 TYR 71 HD2 -0.02 0.02 -0.11 -0.04 7.15 6.99 1r3bA4 TYR 71 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 1r3bA4 GLY 72 H 0.08 0.32 -0.82 -0.55 8.43 7.46 1r3bA4 GLY 72 HA2 0.05 0.00 0.46 -0.51 4.01 4.01 1r3bA4 GLY 72 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 1r3bA4 THR 73 H -0.03 0.54 -0.15 -0.55 8.28 8.09 1r3bA4 THR 73 HA -0.04 0.10 0.61 -0.75 4.39 4.31 1r3bA4 THR 73 HB -0.02 0.01 0.13 -0.04 4.32 4.39 1r3bA4 THR 73 HG23 -0.03 -0.03 0.06 -0.04 1.22 1.17 1r3bA4 ILE 74 H -0.26 0.23 -0.29 -0.55 8.25 7.38 1r3bA4 ILE 74 HA -0.94 0.18 0.83 -0.75 4.18 3.50 1r3bA4 ILE 74 HB -0.32 0.04 -0.04 -0.04 1.89 1.52 1r3bA4 ILE 74 HG12 -1.41 -0.16 0.05 -0.04 1.49 -0.08 1r3bA4 ILE 74 HG13 -0.31 -0.01 -0.02 -0.04 1.21 0.83 1r3bA4 ILE 74 HG23 -0.77 0.02 0.03 -0.04 0.93 0.17 1r3bA4 ILE 74 HD13 -0.77 0.00 -0.02 -0.04 0.88 0.04 1r3bA4 THR 75 H -0.37 0.63 0.08 -0.55 8.28 8.07 1r3bA4 THR 75 HA -0.29 0.03 0.37 -0.75 4.39 3.74 1r3bA4 THR 75 HB 0.21 0.15 0.14 -0.04 4.32 4.79 1r3bA4 THR 75 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1r3bA4 GLU 76 H -0.25 0.12 -0.80 -0.55 8.60 7.12 1r3bA4 GLU 76 HA -0.03 0.02 0.29 -0.75 4.29 3.82 1r3bA4 GLU 76 HB2 0.08 -0.03 -0.04 -0.04 2.09 2.05 1r3bA4 GLU 76 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 1r3bA4 GLU 76 HG2 -0.09 0.13 -0.24 -0.04 2.34 2.11 1r3bA4 GLU 76 HG3 -0.19 -0.13 -0.08 -0.04 2.34 1.91 1r3bA4 PHE 77 H -0.68 0.47 -0.22 -0.55 8.34 7.35 1r3bA4 PHE 77 HA -0.02 0.17 0.88 -0.75 4.62 4.90 1r3bA4 PHE 77 HB2 -0.02 -0.08 0.01 -0.04 3.15 3.02 1r3bA4 PHE 77 HB3 -0.02 -0.00 -0.07 -0.04 3.06 2.92 1r3bA4 PHE 77 HD2 -0.05 -0.05 -0.14 -0.04 7.28 7.00 1r3bA4 PHE 77 HE2 -0.07 0.02 0.03 -0.04 7.38 7.32 1r3bA4 PHE 77 HZ -0.08 0.01 -0.07 -0.04 7.32 7.14 1r3bA4 CYS 78 H -0.79 0.72 0.13 -0.55 8.50 8.01 1r3bA4 CYS 78 HA -0.17 -0.09 0.34 -0.75 4.58 3.90 1r3bA4 CYS 78 HB2 -0.81 -0.05 -0.20 -0.04 2.97 1.87 1r3bA4 CYS 78 HB3 -0.35 -0.01 0.03 -0.04 2.97 2.60 1r3bA4 THR 79 H 0.10 0.06 0.24 -0.55 8.28 8.14 1r3bA4 THR 79 HA 0.08 0.15 0.81 -0.75 4.39 4.68 1r3bA4 THR 79 HB 0.07 -0.27 0.20 -0.04 4.32 4.28 1r3bA4 THR 79 HG23 0.06 0.10 -0.16 -0.04 1.22 1.18 1r3bA4 GLU 80 H 0.07 0.06 0.13 -0.55 8.60 8.32 1r3bA4 GLU 80 HA 0.05 -0.03 0.40 -0.75 4.29 3.97 1r3bA4 GLU 80 HB2 0.10 0.18 -0.43 -0.04 2.09 1.90 1r3bA4 GLU 80 HB3 0.07 -0.13 0.09 -0.04 1.99 1.98 1r3bA4 GLU 80 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 1r3bA4 GLU 80 HG3 0.04 -0.05 0.12 -0.04 2.34 2.40 1r3bA4 SER 81 H 0.03 0.09 0.14 -0.55 8.46 8.18 1r3bA4 SER 81 HA 0.04 0.05 0.33 -0.75 4.49 4.16 1r3bA4 SER 81 HB2 -0.03 0.04 -0.07 -0.04 3.95 3.85 1r3bA4 SER 81 HB3 -0.02 0.01 0.11 -0.04 3.93 4.00 1r3bA4 THR 82 H 0.02 -0.05 -0.16 -0.55 8.28 7.54 1r3bA4 THR 82 HA -0.01 -0.05 0.27 -0.75 4.39 3.85 1r3bA4 THR 82 HB 0.17 -0.05 0.02 -0.04 4.32 4.42 1r3bA4 THR 82 HG23 0.26 -0.07 -0.19 -0.04 1.22 1.18 1r3bA4 CYS 83 H -0.08 -0.01 -0.05 -0.55 8.50 7.82 1r3bA4 CYS 83 HA -0.10 -0.05 0.30 -0.75 4.58 3.98 1r3bA4 CYS 83 HB2 -0.47 0.29 0.14 -0.04 2.97 2.88 1r3bA4 CYS 83 HB3 -0.14 -0.03 0.08 -0.04 2.97 2.85 1r3bA4 SER 84 H -0.08 0.05 -0.12 -0.55 8.46 7.76 1r3bA4 SER 84 HA -0.06 0.31 0.83 -0.75 4.49 4.82 1r3bA4 SER 84 HB2 -0.06 0.11 -0.13 -0.04 3.95 3.83 1r3bA4 SER 84 HB3 -0.08 -0.07 0.10 -0.04 3.93 3.84 1r3bA4 VAL 85 H -0.06 0.27 -0.36 -0.55 8.24 7.54 1r3bA4 VAL 85 HA -0.07 0.22 0.78 -0.75 4.13 4.31 1r3bA4 VAL 85 HB -0.05 -0.05 -0.04 -0.04 2.12 1.94 1r3bA4 VAL 85 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 1r3bA4 VAL 85 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 1r3bA4 MET 86 H -0.06 0.19 -0.48 -0.55 8.47 7.57 1r3bA4 MET 86 HA -0.02 0.15 0.73 -0.75 4.52 4.63 1r3bA4 MET 86 HB2 0.03 0.01 -0.02 -0.04 2.15 2.13 1r3bA4 MET 86 HB3 0.02 0.00 0.10 -0.04 2.03 2.11 1r3bA4 MET 86 HG2 -0.06 -0.02 -0.26 -0.04 2.63 2.24 1r3bA4 MET 86 HG3 0.00 0.03 -0.10 -0.04 2.56 2.45 1r3bA4 MET 86 HE3 -0.40 -0.01 -0.06 -0.04 2.10 1.59 1r3bA4 SER 87 H -0.03 0.31 0.10 -0.55 8.46 8.30 1r3bA4 SER 87 HA -0.08 0.14 0.81 -0.75 4.49 4.60 1r3bA4 SER 87 HB2 -0.07 0.02 -0.05 -0.04 3.95 3.81 1r3bA4 SER 87 HB3 -0.08 0.01 -0.25 -0.04 3.93 3.56 1r3bA4 ALA 88 H -0.05 0.22 0.13 -0.55 8.40 8.16 1r3bA4 ALA 88 HA -0.02 0.03 0.52 -0.75 4.34 4.11 1r3bA4 ALA 88 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1r3bA4 GLY 89 H -0.03 0.03 0.10 -0.55 8.43 7.98 1r3bA4 GLY 89 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 1r3bA4 GLY 89 HA3 -0.02 0.21 0.68 -0.51 4.01 4.37 1r3bA4 PRO 90 HA -0.01 0.07 0.38 -0.51 4.44 4.36 1r3bA4 PRO 90 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 1r3bA4 PRO 90 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 1r3bA4 PRO 90 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1r3bA4 PRO 90 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1r3bA4 PRO 90 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 1r3bA4 PRO 90 HD3 -0.01 0.08 0.19 -0.04 3.65 3.87 1r3bA4 ARG 91 H -0.00 0.08 0.08 -0.55 8.46 8.07 1r3bA4 ARG 91 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 1r3bA4 ARG 91 HB2 0.04 0.20 -0.08 -0.04 1.90 2.03 1r3bA4 ARG 91 HB3 0.06 0.00 0.07 -0.04 1.80 1.89 1r3bA4 ARG 91 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1r3bA4 ARG 91 HG3 0.01 -0.01 -0.13 -0.04 1.67 1.50 1r3bA4 ARG 91 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1r3bA4 ARG 91 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1r3bA4 TYR 92 H 0.12 0.41 0.40 -0.55 8.29 8.67 1r3bA4 TYR 92 HA -0.01 0.13 0.89 -0.75 4.56 4.82 1r3bA4 TYR 92 HB2 -0.01 -0.07 -0.02 -0.04 3.06 2.92 1r3bA4 TYR 92 HB3 0.01 0.01 -0.07 -0.04 2.98 2.89 1r3bA4 TYR 92 HD2 0.10 0.03 -0.17 -0.04 7.15 7.06 1r3bA4 TYR 92 HE2 0.13 0.02 0.01 -0.04 6.85 6.97 1r3bA4 GLU 93 H -0.50 0.09 0.11 -0.55 8.60 7.76 1r3bA4 GLU 93 HA -0.02 0.51 0.94 -0.75 4.29 4.97 1r3bA4 GLU 93 HB2 -0.13 -0.03 0.18 -0.04 2.09 2.07 1r3bA4 GLU 93 HB3 -0.15 0.00 0.07 -0.04 1.99 1.88 1r3bA4 GLU 93 HG2 -0.38 -0.06 0.28 -0.04 2.34 2.15 1r3bA4 GLU 93 HG3 -0.24 0.11 0.16 -0.04 2.34 2.32 1r3bA4 TYR 94 H 0.07 0.66 0.30 -0.55 8.29 8.77 1r3bA4 TYR 94 HA -0.12 0.06 0.51 -0.75 4.56 4.26 1r3bA4 TYR 94 HB2 0.06 -0.00 -0.41 -0.04 3.06 2.66 1r3bA4 TYR 94 HB3 -0.07 -0.06 -0.11 -0.04 2.98 2.70 1r3bA4 TYR 94 HD2 -0.11 -0.15 0.01 -0.04 7.15 6.85 1r3bA4 TYR 94 HE2 -0.92 -0.01 0.02 -0.04 6.85 5.91 1r3bA4 HIS 95 H 0.04 0.09 0.12 -0.55 8.41 8.11 1r3bA4 HIS 95 HA 0.07 0.22 0.75 -0.75 4.63 4.91 1r3bA4 HIS 95 HB2 0.01 -0.02 -0.23 -0.04 3.26 2.99 1r3bA4 HIS 95 HB3 0.10 0.00 0.02 -0.04 3.20 3.28 1r3bA4 HIS 95 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1r3bA4 HIS 95 HE1 0.08 -0.01 0.03 -0.04 7.75 7.81 1r3bA4 TRP 96 H 0.35 -0.04 0.03 -0.55 7.97 7.76 1r3bA4 TRP 96 HA -1.54 0.16 0.46 -0.75 4.62 2.94 1r3bA4 TRP 96 HB2 -0.20 -0.04 0.05 -0.04 3.23 3.00 1r3bA4 TRP 96 HB3 -0.36 0.02 0.03 -0.04 3.23 2.88 1r3bA4 TRP 96 HD1 -0.17 0.03 0.01 -0.04 7.22 7.06 1r3bA4 TRP 96 HE1 0.07 0.02 0.02 -0.04 10.20 10.27 1r3bA4 TRP 96 HE3 -0.91 -0.13 -0.67 -0.04 7.59 5.83 1r3bA4 TRP 96 HZ2 0.08 0.16 -0.34 -0.04 7.44 7.29 1r3bA4 TRP 96 HZ3 -0.33 0.03 -0.08 -0.04 7.13 6.72 1r3bA4 TRP 96 HH2 -0.02 0.01 0.03 -0.04 7.19 7.17 1r3bA4 ALA 97 H 0.13 0.16 0.08 -0.55 8.40 8.23 1r3bA4 ALA 97 HA 0.20 0.17 0.92 -0.75 4.34 4.87 1r3bA4 ALA 97 HB3 0.39 0.03 0.02 -0.04 1.41 1.81 1r3bA4 ASP 98 H 0.09 0.17 0.07 -0.55 8.40 8.18 1r3bA4 ASP 98 HA 0.05 0.05 0.47 -0.75 4.63 4.44 1r3bA4 ASP 98 HB2 0.03 0.05 0.07 -0.04 2.71 2.81 1r3bA4 ASP 98 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 1r3bA4 GLY 99 H 0.02 -0.08 0.13 -0.55 8.43 7.95 1r3bA4 GLY 99 HA2 0.02 0.05 0.26 -0.51 4.01 3.82 1r3bA4 GLY 99 HA3 0.03 0.23 0.58 -0.51 4.01 4.34 1r3bA4 THR 100 H 0.01 0.05 0.17 -0.55 8.28 7.96 1r3bA4 THR 100 HA 0.00 0.02 0.36 -0.75 4.39 4.03 1r3bA4 THR 100 HB 0.01 0.22 0.17 -0.04 4.32 4.68 1r3bA4 THR 100 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 1r3bA4 ASN 101 H 0.02 -0.11 -0.28 -0.55 8.53 7.62 1r3bA4 ASN 101 HA 0.03 0.24 0.76 -0.75 4.76 5.04 1r3bA4 ASN 101 HB2 0.05 0.03 -0.22 -0.04 2.88 2.69 1r3bA4 ASN 101 HB3 0.08 -0.00 0.11 -0.04 2.79 2.93 1r3bA4 ASN 101 HD21 0.06 -0.04 0.05 -0.04 7.03 7.06 1r3bA4 ASN 101 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 1r3bA4 ILE 102 H 0.00 0.08 -0.07 -0.55 8.25 7.71 1r3bA4 ILE 102 HA 0.01 0.21 0.93 -0.75 4.18 4.57 1r3bA4 ILE 102 HB -0.06 -0.02 0.01 -0.04 1.89 1.78 1r3bA4 ILE 102 HG12 -0.00 -0.32 -0.12 -0.04 1.49 1.01 1r3bA4 ILE 102 HG13 -0.06 0.02 -0.08 -0.04 1.21 1.05 1r3bA4 ILE 102 HG23 -0.15 0.02 -0.01 -0.04 0.93 0.74 1r3bA4 ILE 102 HD13 0.04 0.11 -0.30 -0.04 0.88 0.69 1r3bA4 LYS 103 H -0.03 0.13 0.09 -0.55 8.42 8.05 1r3bA4 LYS 103 HA -0.01 0.15 0.70 -0.75 4.32 4.40 1r3bA4 LYS 103 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1r3bA4 LYS 103 HB3 0.00 0.11 0.05 -0.04 1.79 1.91 1r3bA4 LYS 103 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 1r3bA4 LYS 103 HG3 0.05 0.02 -0.04 -0.04 1.46 1.44 1r3bA4 LYS 103 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1r3bA4 LYS 103 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 1r3bA4 LYS 103 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1r3bA4 LYS 103 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1r3bA4 LYS 104 H -0.01 0.06 0.10 -0.55 8.42 8.01 1r3bA4 LYS 104 HA -0.05 0.08 0.38 -0.75 4.32 3.98 1r3bA4 LYS 104 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 1r3bA4 LYS 104 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1r3bA4 LYS 104 HG2 0.00 -0.09 0.06 -0.04 1.46 1.39 1r3bA4 LYS 104 HG3 -0.00 0.08 -0.22 -0.04 1.46 1.28 1r3bA4 LYS 104 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1r3bA4 LYS 104 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1r3bA4 LYS 104 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1r3bA4 LYS 104 HE3 0.00 0.10 -0.04 -0.04 2.99 3.01 1r3bA4 PRO 105 HA -0.10 0.04 0.40 -0.51 4.44 4.27 1r3bA4 PRO 105 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 1r3bA4 PRO 105 HB3 -0.11 0.03 0.09 -0.04 2.02 1.99 1r3bA4 PRO 105 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 1r3bA4 PRO 105 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 1r3bA4 PRO 105 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1r3bA4 PRO 105 HD3 -0.08 0.14 0.17 -0.04 3.65 3.84 1r3bA4 ILE 106 H -0.02 0.23 0.21 -0.55 8.25 8.12 1r3bA4 ILE 106 HA 0.02 0.07 0.67 -0.75 4.18 4.19 1r3bA4 ILE 106 HB 0.02 0.08 -0.21 -0.04 1.89 1.74 1r3bA4 ILE 106 HG12 0.08 0.22 -0.03 -0.04 1.49 1.72 1r3bA4 ILE 106 HG13 0.04 -0.18 0.16 -0.04 1.21 1.19 1r3bA4 ILE 106 HG23 0.05 0.00 -0.05 -0.04 0.93 0.90 1r3bA4 ILE 106 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1r3bA4 LYS 107 H 0.04 0.09 0.13 -0.55 8.42 8.13 1r3bA4 LYS 107 HA 0.05 0.09 0.46 -0.75 4.32 4.16 1r3bA4 LYS 107 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1r3bA4 LYS 107 HB3 0.03 -0.01 0.00 -0.04 1.79 1.78 1r3bA4 LYS 107 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1r3bA4 LYS 107 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1r3bA4 LYS 107 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1r3bA4 LYS 107 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1r3bA4 LYS 107 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1r3bA4 LYS 107 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1r3bA4 CYS 108 H 0.04 0.20 0.16 -0.55 8.50 8.35 1r3bA4 CYS 108 HA 0.16 0.08 0.77 -0.75 4.58 4.84 1r3bA4 CYS 108 HB2 0.37 -0.01 -0.05 -0.04 2.97 3.24 1r3bA4 CYS 108 HB3 0.26 0.12 -0.14 -0.04 2.97 3.18 1r3bA4 SER 109 H 0.11 0.11 0.08 -0.55 8.46 8.22 1r3bA4 SER 109 HA 0.03 0.23 0.67 -0.75 4.49 4.66 1r3bA4 SER 109 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1r3bA4 SER 109 HB3 0.04 -0.05 0.20 -0.04 3.93 4.07 1r3bA4 ALA 110 H 0.05 0.13 0.11 -0.55 8.40 8.15 1r3bA4 ALA 110 HA 0.11 0.15 0.39 -0.75 4.34 4.23 1r3bA4 ALA 110 HB3 0.08 0.03 -0.27 -0.04 1.41 1.21 1r3bA4 PRO 111 HA 0.10 0.19 0.35 -0.51 4.44 4.57 1r3bA4 PRO 111 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1r3bA4 PRO 111 HB3 0.06 0.23 0.11 -0.04 2.02 2.38 1r3bA4 PRO 111 HG2 0.05 -0.04 0.01 -0.04 2.03 2.01 1r3bA4 PRO 111 HG3 0.05 0.12 0.07 -0.04 2.03 2.23 1r3bA4 PRO 111 HD2 0.07 -0.16 0.16 -0.04 3.68 3.70 1r3bA4 PRO 111 HD3 0.08 0.17 0.14 -0.04 3.65 4.00 1r3bA4 LYS 112 H 0.09 -0.02 -0.70 -0.55 8.42 7.24 1r3bA4 LYS 112 HA -0.05 0.16 0.53 -0.75 4.32 4.21 1r3bA4 LYS 112 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 1r3bA4 LYS 112 HB3 0.17 -0.04 0.07 -0.04 1.79 1.94 1r3bA4 LYS 112 HG2 0.27 0.07 0.01 -0.04 1.46 1.78 1r3bA4 LYS 112 HG3 -0.12 0.03 0.06 -0.04 1.46 1.39 1r3bA4 LYS 112 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1r3bA4 LYS 112 HD3 0.09 -0.03 0.02 -0.04 1.68 1.72 1r3bA4 LYS 112 HE2 0.16 0.07 0.00 -0.04 2.99 3.18 1r3bA4 LYS 112 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1r3bA4 TYR 113 H 0.24 0.63 -0.09 -0.55 8.29 8.52 1r3bA4 TYR 113 HA 0.28 0.02 0.45 -0.75 4.56 4.55 1r3bA4 TYR 113 HB2 0.06 0.20 0.08 -0.04 3.06 3.35 1r3bA4 TYR 113 HB3 0.05 0.06 0.07 -0.04 2.98 3.12 1r3bA4 TYR 113 HD2 0.00 0.00 -0.02 -0.04 7.15 7.10 1r3bA4 TYR 113 HE2 -0.27 -0.00 0.01 -0.04 6.85 6.55 1r3bA4 ILE 114 H 0.16 0.62 -0.13 -0.55 8.25 8.36 1r3bA4 ILE 114 HA 0.04 0.04 0.41 -0.75 4.18 3.92 1r3bA4 ILE 114 HB 0.14 0.19 0.07 -0.04 1.89 2.25 1r3bA4 ILE 114 HG12 -0.45 -0.00 -0.03 -0.04 1.49 0.96 1r3bA4 ILE 114 HG13 -0.09 -0.08 0.09 -0.04 1.21 1.09 1r3bA4 ILE 114 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1r3bA4 ILE 114 HD13 0.35 0.02 -0.02 -0.04 0.88 1.19 1r3bA4 ASP 115 H 0.00 0.30 -0.44 -0.55 8.40 7.71 1r3bA4 ASP 115 HA -0.02 0.05 0.40 -0.75 4.63 4.30 1r3bA4 ASP 115 HB2 -0.07 0.26 0.20 -0.04 2.71 3.07 1r3bA4 ASP 115 HB3 -0.24 0.03 0.03 -0.04 2.70 2.48 1r3bA4 TYR 116 H -0.00 0.42 -0.26 -0.55 8.29 7.90 1r3bA4 TYR 116 HA 0.22 0.01 0.43 -0.75 4.56 4.47 1r3bA4 TYR 116 HB2 -0.10 0.17 0.21 -0.04 3.06 3.30 1r3bA4 TYR 116 HB3 0.13 -0.06 0.02 -0.04 2.98 3.03 1r3bA4 TYR 116 HD2 0.17 -0.05 -0.03 -0.04 7.15 7.20 1r3bA4 TYR 116 HE2 0.12 -0.03 -0.04 -0.04 6.85 6.85 1r3bA4 LEU 117 H 0.13 0.54 -0.18 -0.55 8.37 8.31 1r3bA4 LEU 117 HA 0.75 -0.00 0.39 -0.75 4.35 4.74 1r3bA4 LEU 117 HB2 0.02 0.15 0.20 -0.04 1.64 1.97 1r3bA4 LEU 117 HB3 0.14 0.03 0.03 -0.04 1.64 1.80 1r3bA4 LEU 117 HG 0.33 -0.05 -0.01 -0.04 1.64 1.87 1r3bA4 LEU 117 HD13 -0.22 -0.01 -0.00 -0.04 0.93 0.66 1r3bA4 LEU 117 HD23 0.10 0.03 0.02 -0.04 0.89 1.00 1r3bA4 MET 118 H 0.14 0.55 -0.11 -0.55 8.47 8.50 1r3bA4 MET 118 HA 0.30 0.03 0.50 -0.75 4.52 4.59 1r3bA4 MET 118 HB2 0.08 0.09 0.07 -0.04 2.15 2.35 1r3bA4 MET 118 HB3 0.24 -0.03 0.08 -0.04 2.03 2.27 1r3bA4 MET 118 HG2 0.07 -0.08 0.00 -0.04 2.63 2.59 1r3bA4 MET 118 HG3 -0.13 0.16 0.05 -0.04 2.56 2.60 1r3bA4 MET 118 HE3 -0.70 -0.00 -0.02 -0.04 2.10 1.33 1r3bA4 THR 119 H 0.21 0.38 -0.40 -0.55 8.28 7.93 1r3bA4 THR 119 HA 0.11 0.03 0.48 -0.75 4.39 4.25 1r3bA4 THR 119 HB 0.29 0.02 0.32 -0.04 4.32 4.91 1r3bA4 THR 119 HG23 0.22 -0.04 -0.11 -0.04 1.22 1.25 1r3bA4 TRP 120 H 0.38 0.81 0.09 -0.55 7.97 8.70 1r3bA4 TRP 120 HA -0.23 0.01 0.38 -0.75 4.62 4.02 1r3bA4 TRP 120 HB2 -0.50 0.02 0.16 -0.04 3.23 2.87 1r3bA4 TRP 120 HB3 -0.97 0.12 0.13 -0.04 3.23 2.46 1r3bA4 TRP 120 HD1 -0.55 0.04 0.08 -0.04 7.22 6.75 1r3bA4 TRP 120 HE1 -0.33 -0.00 0.10 -0.04 10.20 9.92 1r3bA4 TRP 120 HE3 -1.04 0.07 -0.06 -0.04 7.59 6.52 1r3bA4 TRP 120 HZ2 -0.18 -0.01 -0.08 -0.04 7.44 7.13 1r3bA4 TRP 120 HZ3 -0.32 0.09 -0.14 -0.04 7.13 6.71 1r3bA4 TRP 120 HH2 -0.19 0.03 -0.05 -0.04 7.19 6.94 1r3bA4 VAL 121 H -0.11 0.33 -0.42 -0.55 8.24 7.49 1r3bA4 VAL 121 HA -0.78 0.04 0.51 -0.75 4.13 3.14 1r3bA4 VAL 121 HB -0.77 -0.05 0.02 -0.04 2.12 1.28 1r3bA4 VAL 121 HG13 -0.15 0.06 0.09 -0.04 0.97 0.94 1r3bA4 VAL 121 HG23 -0.27 0.10 0.11 -0.04 0.95 0.85 1r3bA4 GLN 122 H -0.29 0.39 -0.26 -0.55 8.47 7.76 1r3bA4 GLN 122 HA -0.37 -0.00 0.42 -0.75 4.36 3.65 1r3bA4 GLN 122 HB2 0.25 0.22 0.21 -0.04 2.15 2.79 1r3bA4 GLN 122 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1r3bA4 GLN 122 HG2 0.05 -0.03 -0.08 -0.04 2.40 2.29 1r3bA4 GLN 122 HG3 0.23 -0.04 0.06 -0.04 2.39 2.60 1r3bA4 GLN 122 HE21 0.35 0.01 -0.01 -0.04 6.97 7.28 1r3bA4 GLN 122 HE22 0.09 -0.02 -0.04 -0.04 7.69 7.67 1r3bA4 ASP 123 H -0.22 0.55 -0.29 -0.55 8.40 7.90 1r3bA4 ASP 123 HA -0.10 0.05 0.38 -0.75 4.63 4.21 1r3bA4 ASP 123 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 1r3bA4 ASP 123 HB3 -0.24 0.10 0.06 -0.04 2.70 2.58 1r3bA4 GLN 124 H -0.42 0.38 -0.23 -0.55 8.47 7.65 1r3bA4 GLN 124 HA -0.14 0.02 0.41 -0.75 4.36 3.89 1r3bA4 GLN 124 HB2 -0.33 0.15 0.11 -0.04 2.15 2.04 1r3bA4 GLN 124 HB3 -0.17 -0.03 0.00 -0.04 2.02 1.78 1r3bA4 GLN 124 HG2 -0.64 -0.07 0.04 -0.04 2.40 1.69 1r3bA4 GLN 124 HG3 -0.92 0.32 0.20 -0.04 2.39 1.95 1r3bA4 GLN 124 HE21 -3.05 -0.02 -0.04 -0.04 6.97 3.82 1r3bA4 GLN 124 HE22 -2.44 -0.01 -0.06 -0.04 7.69 5.15 1r3bA4 LEU 125 H -0.21 0.38 -0.32 -0.55 8.37 7.67 1r3bA4 LEU 125 HA -0.51 0.01 0.32 -0.75 4.35 3.42 1r3bA4 LEU 125 HB2 -0.13 0.11 -0.03 -0.04 1.64 1.55 1r3bA4 LEU 125 HB3 -0.17 -0.07 0.09 -0.04 1.64 1.45 1r3bA4 LEU 125 HG -0.30 0.25 0.14 -0.04 1.64 1.69 1r3bA4 LEU 125 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.76 1r3bA4 LEU 125 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.66 1r3bA4 ASP 126 H -0.16 0.29 -0.86 -0.55 8.40 7.12 1r3bA4 ASP 126 HA -0.16 0.12 0.83 -0.75 4.63 4.67 1r3bA4 ASP 126 HB2 -0.09 0.07 0.00 -0.04 2.71 2.66 1r3bA4 ASP 126 HB3 -0.07 -0.02 0.09 -0.04 2.70 2.65 1r3bA4 ASP 127 H -0.10 0.49 -0.23 -0.55 8.40 8.01 1r3bA4 ASP 127 HA -0.04 0.12 1.02 -0.75 4.63 4.97 1r3bA4 ASP 127 HB2 -0.09 0.12 -0.07 -0.04 2.71 2.63 1r3bA4 ASP 127 HB3 -0.04 -0.17 0.10 -0.04 2.70 2.55 1r3bA4 GLU 128 H -0.03 0.30 -0.02 -0.55 8.60 8.31 1r3bA4 GLU 128 HA 0.09 0.13 0.41 -0.75 4.29 4.16 1r3bA4 GLU 128 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 1r3bA4 GLU 128 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1r3bA4 GLU 128 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.23 1r3bA4 GLU 128 HG3 0.03 0.10 0.18 -0.04 2.34 2.62 1r3bA4 THR 129 H 0.00 0.07 -0.52 -0.55 8.28 7.28 1r3bA4 THR 129 HA -0.01 0.04 0.29 -0.75 4.39 3.95 1r3bA4 THR 129 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1r3bA4 THR 129 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 1r3bA4 LEU 130 H 0.02 0.44 -0.46 -0.55 8.37 7.82 1r3bA4 LEU 130 HA -0.07 0.15 0.83 -0.75 4.35 4.50 1r3bA4 LEU 130 HB2 -0.18 -0.06 0.10 -0.04 1.64 1.46 1r3bA4 LEU 130 HB3 -0.09 -0.02 -0.09 -0.04 1.64 1.40 1r3bA4 LEU 130 HG 0.01 0.37 0.08 -0.04 1.64 2.06 1r3bA4 LEU 130 HD13 -0.26 0.00 -0.14 -0.04 0.93 0.49 1r3bA4 LEU 130 HD23 -0.21 -0.03 -0.02 -0.04 0.89 0.59 1r3bA4 PHE 131 H 0.11 0.23 -0.22 -0.55 8.34 7.91 1r3bA4 PHE 131 HA 0.01 0.18 0.88 -0.75 4.62 4.94 1r3bA4 PHE 131 HB2 -0.05 -0.00 0.04 -0.04 3.15 3.10 1r3bA4 PHE 131 HB3 -0.02 -0.07 0.00 -0.04 3.06 2.93 1r3bA4 PHE 131 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 1r3bA4 PHE 131 HE2 -0.01 -0.10 -0.31 -0.04 7.38 6.92 1r3bA4 PHE 131 HZ -0.06 -0.06 -0.07 -0.04 7.32 7.09 1r3bA4 PRO 132 HA -0.11 0.00 0.34 -0.51 4.44 4.16 1r3bA4 PRO 132 HB2 -0.49 0.01 0.12 -0.04 2.28 1.87 1r3bA4 PRO 132 HB3 -0.33 0.01 0.02 -0.04 2.02 1.68 1r3bA4 PRO 132 HG2 -2.12 0.03 0.11 -0.04 2.03 0.01 1r3bA4 PRO 132 HG3 -1.02 -0.06 0.06 -0.04 2.03 0.97 1r3bA4 PRO 132 HD2 -0.25 0.13 0.24 -0.04 3.68 3.76 1r3bA4 PRO 132 HD3 -0.25 0.21 -0.05 -0.04 3.65 3.52 1r3bA4 SER 133 H 0.01 0.32 0.36 -0.55 8.46 8.61 1r3bA4 SER 133 HA 0.08 0.12 0.53 -0.75 4.49 4.46 1r3bA4 SER 133 HB2 0.03 0.12 0.16 -0.04 3.95 4.22 1r3bA4 SER 133 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1r3bA4 LYS 134 H 0.01 0.01 -0.07 -0.55 8.42 7.81 1r3bA4 LYS 134 HA 0.03 0.09 0.30 -0.75 4.32 3.99 1r3bA4 LYS 134 HB2 0.02 0.26 -0.06 -0.04 1.87 2.06 1r3bA4 LYS 134 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1r3bA4 LYS 134 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1r3bA4 LYS 134 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1r3bA4 LYS 134 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1r3bA4 LYS 134 HD3 0.01 -0.02 0.10 -0.04 1.68 1.72 1r3bA4 LYS 134 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1r3bA4 LYS 134 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1r3bA4 ILE 135 H -0.00 0.18 0.06 -0.55 8.25 7.94 1r3bA4 ILE 135 HA -0.00 0.23 0.90 -0.75 4.18 4.56 1r3bA4 ILE 135 HB -0.01 0.04 -0.10 -0.04 1.89 1.78 1r3bA4 ILE 135 HG12 -0.02 0.03 -0.26 -0.04 1.49 1.20 1r3bA4 ILE 135 HG13 -0.01 -0.08 0.10 -0.04 1.21 1.18 1r3bA4 ILE 135 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 1r3bA4 ILE 135 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.80 1r3bA4 GLY 136 H -0.00 0.18 0.08 -0.55 8.43 8.14 1r3bA4 GLY 136 HA2 0.01 0.09 0.44 -0.51 4.01 4.05 1r3bA4 GLY 136 HA3 0.00 0.03 0.41 -0.51 4.01 3.94 1r3bA4 VAL 137 H -0.01 0.70 0.30 -0.55 8.24 8.68 1r3bA4 VAL 137 HA -0.01 0.21 0.85 -0.75 4.13 4.43 1r3bA4 VAL 137 HB -0.05 0.01 0.01 -0.04 2.12 2.05 1r3bA4 VAL 137 HG13 -0.03 -0.00 -0.31 -0.04 0.97 0.59 1r3bA4 VAL 137 HG23 -0.11 0.04 -0.13 -0.04 0.95 0.71 1r3bA4 PRO 138 HA 0.05 0.12 0.57 -0.51 4.44 4.67 1r3bA4 PRO 138 HB2 0.04 -0.13 0.12 -0.04 2.28 2.28 1r3bA4 PRO 138 HB3 0.03 0.14 0.12 -0.04 2.02 2.27 1r3bA4 PRO 138 HG2 0.01 -0.21 0.28 -0.04 2.03 2.07 1r3bA4 PRO 138 HG3 0.01 0.15 0.14 -0.04 2.03 2.28 1r3bA4 PRO 138 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1r3bA4 PRO 138 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1r3bA4 PHE 139 H 0.17 0.28 0.30 -0.55 8.34 8.54 1r3bA4 PHE 139 HA 0.01 0.07 0.52 -0.75 4.62 4.47 1r3bA4 PHE 139 HB2 -0.06 0.08 0.23 -0.04 3.15 3.36 1r3bA4 PHE 139 HB3 -0.06 -0.01 0.08 -0.04 3.06 3.04 1r3bA4 PHE 139 HD2 -0.25 -0.02 0.04 -0.04 7.28 7.00 1r3bA4 PHE 139 HE2 -1.74 0.12 0.04 -0.04 7.38 5.76 1r3bA4 PHE 139 HZ -0.50 0.05 -0.06 -0.04 7.32 6.78 1r3bA4 PRO 140 HA 0.18 0.15 0.43 -0.51 4.44 4.69 1r3bA4 PRO 140 HB2 0.07 0.09 0.10 -0.04 2.28 2.51 1r3bA4 PRO 140 HB3 0.08 0.02 0.10 -0.04 2.02 2.19 1r3bA4 PRO 140 HG2 0.07 0.07 -0.05 -0.04 2.03 2.07 1r3bA4 PRO 140 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1r3bA4 PRO 140 HD2 0.12 -0.06 0.09 -0.04 3.68 3.80 1r3bA4 PRO 140 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 1r3bA4 LYS 141 H 0.11 0.07 -0.95 -0.55 8.42 7.10 1r3bA4 LYS 141 HA 0.05 0.27 0.93 -0.75 4.32 4.82 1r3bA4 LYS 141 HB2 0.05 -0.06 -0.07 -0.04 1.87 1.76 1r3bA4 LYS 141 HB3 0.03 -0.02 0.13 -0.04 1.79 1.89 1r3bA4 LYS 141 HG2 0.03 0.02 -0.02 -0.04 1.46 1.44 1r3bA4 LYS 141 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1r3bA4 LYS 141 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1r3bA4 LYS 141 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1r3bA4 LYS 141 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1r3bA4 LYS 141 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1r3bA4 ASN 142 H 0.03 0.37 0.22 -0.55 8.53 8.61 1r3bA4 ASN 142 HA -0.01 0.11 0.55 -0.75 4.76 4.66 1r3bA4 ASN 142 HB2 -0.01 -0.01 0.25 -0.04 2.88 3.07 1r3bA4 ASN 142 HB3 -0.05 0.02 0.16 -0.04 2.79 2.88 1r3bA4 ASN 142 HD21 -0.00 -0.05 0.06 -0.04 7.03 7.00 1r3bA4 ASN 142 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1r3bA4 PHE 143 H 0.04 0.30 0.20 -0.55 8.34 8.32 1r3bA4 PHE 143 HA -0.25 0.13 0.46 -0.75 4.62 4.20 1r3bA4 PHE 143 HB2 -0.57 0.04 0.20 -0.04 3.15 2.79 1r3bA4 PHE 143 HB3 -0.16 0.15 0.31 -0.04 3.06 3.32 1r3bA4 PHE 143 HD2 -0.18 0.10 -0.07 -0.04 7.28 7.09 1r3bA4 PHE 143 HE2 -0.14 -0.01 -0.02 -0.04 7.38 7.16 1r3bA4 PHE 143 HZ 0.05 -0.04 -0.15 -0.04 7.32 7.14 1r3bA4 MET 144 H 0.13 0.06 -0.72 -0.55 8.47 7.39 1r3bA4 MET 144 HA -0.01 0.06 0.41 -0.75 4.52 4.23 1r3bA4 MET 144 HB2 0.11 -0.15 -0.56 -0.04 2.15 1.51 1r3bA4 MET 144 HB3 0.04 0.08 -0.17 -0.04 2.03 1.94 1r3bA4 MET 144 HG2 0.12 -0.04 0.02 -0.04 2.63 2.69 1r3bA4 MET 144 HG3 0.14 -0.10 0.04 -0.04 2.56 2.60 1r3bA4 MET 144 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1r3bA4 SER 145 H -0.02 0.46 -0.15 -0.55 8.46 8.20 1r3bA4 SER 145 HA -0.01 0.04 0.49 -0.75 4.49 4.24 1r3bA4 SER 145 HB2 0.01 0.17 0.23 -0.04 3.95 4.32 1r3bA4 SER 145 HB3 -0.01 0.03 0.12 -0.04 3.93 4.04 1r3bA4 VAL 146 H -0.15 0.58 -0.07 -0.55 8.24 8.05 1r3bA4 VAL 146 HA -0.09 0.08 0.52 -0.75 4.13 3.89 1r3bA4 VAL 146 HB -0.17 0.05 0.10 -0.04 2.12 2.06 1r3bA4 VAL 146 HG13 -0.49 0.04 0.00 -0.04 0.97 0.48 1r3bA4 VAL 146 HG23 -0.24 -0.01 0.02 -0.04 0.95 0.68 1r3bA4 ALA 147 H -0.48 0.56 -0.15 -0.55 8.40 7.78 1r3bA4 ALA 147 HA -0.49 0.03 0.50 -0.75 4.34 3.62 1r3bA4 ALA 147 HB3 -0.94 -0.00 0.13 -0.04 1.41 0.55 1r3bA4 LYS 148 H -0.18 0.48 -0.29 -0.55 8.42 7.87 1r3bA4 LYS 148 HA -0.08 0.03 0.53 -0.75 4.32 4.05 1r3bA4 LYS 148 HB2 -0.05 0.24 0.23 -0.04 1.87 2.25 1r3bA4 LYS 148 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1r3bA4 LYS 148 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 1r3bA4 LYS 148 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1r3bA4 LYS 148 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1r3bA4 LYS 148 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.64 1r3bA4 LYS 148 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1r3bA4 LYS 148 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1r3bA4 THR 149 H -0.08 0.37 -0.30 -0.55 8.28 7.71 1r3bA4 THR 149 HA -0.04 0.04 0.50 -0.75 4.39 4.14 1r3bA4 THR 149 HB -0.02 0.04 0.14 -0.04 4.32 4.44 1r3bA4 THR 149 HG23 0.08 0.02 0.13 -0.04 1.22 1.41 1r3bA4 ILE 150 H -0.13 0.27 -0.45 -0.55 8.25 7.38 1r3bA4 ILE 150 HA -0.08 0.08 0.57 -0.75 4.18 3.99 1r3bA4 ILE 150 HB -0.36 0.21 0.17 -0.04 1.89 1.87 1r3bA4 ILE 150 HG12 -0.31 -0.08 0.04 -0.04 1.49 1.10 1r3bA4 ILE 150 HG13 -0.59 -0.01 0.07 -0.04 1.21 0.64 1r3bA4 ILE 150 HG23 -0.19 0.11 0.04 -0.04 0.93 0.84 1r3bA4 ILE 150 HD13 -0.38 0.03 0.02 -0.04 0.88 0.51 1r3bA4 LEU 151 H -0.08 0.51 -0.01 -0.55 8.37 8.25 1r3bA4 LEU 151 HA 0.08 0.02 0.43 -0.75 4.35 4.13 1r3bA4 LEU 151 HB2 -0.02 0.07 0.06 -0.04 1.64 1.70 1r3bA4 LEU 151 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1r3bA4 LEU 151 HG -0.11 0.24 0.23 -0.04 1.64 1.96 1r3bA4 LEU 151 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1r3bA4 LEU 151 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.73 1r3bA4 LYS 152 H 0.02 0.34 -0.38 -0.55 8.42 7.84 1r3bA4 LYS 152 HA 0.12 0.07 0.47 -0.75 4.32 4.22 1r3bA4 LYS 152 HB2 0.02 0.34 0.19 -0.04 1.87 2.38 1r3bA4 LYS 152 HB3 0.05 -0.00 -0.06 -0.04 1.79 1.74 1r3bA4 LYS 152 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1r3bA4 LYS 152 HG3 0.09 -0.02 0.06 -0.04 1.46 1.55 1r3bA4 LYS 152 HD2 0.01 0.16 0.06 -0.04 1.69 1.88 1r3bA4 LYS 152 HD3 0.03 -0.06 0.02 -0.04 1.68 1.62 1r3bA4 LYS 152 HE2 0.04 0.00 0.02 -0.04 2.99 3.02 1r3bA4 LYS 152 HE3 0.07 0.00 -0.05 -0.04 2.99 2.98 1r3bA4 ARG 153 H 0.10 0.35 -0.29 -0.55 8.46 8.06 1r3bA4 ARG 153 HA 0.14 0.02 0.42 -0.75 4.34 4.16 1r3bA4 ARG 153 HB2 0.21 0.32 0.30 -0.04 1.90 2.69 1r3bA4 ARG 153 HB3 0.26 -0.01 0.01 -0.04 1.80 2.02 1r3bA4 ARG 153 HG2 0.50 -0.03 0.02 -0.04 1.67 2.12 1r3bA4 ARG 153 HG3 0.28 -0.08 0.05 -0.04 1.67 1.88 1r3bA4 ARG 153 HD2 0.12 0.25 0.11 -0.04 3.22 3.66 1r3bA4 ARG 153 HD3 0.11 -0.08 -0.01 -0.04 3.22 3.20 1r3bA4 LEU 154 H 0.16 0.54 -0.07 -0.55 8.37 8.46 1r3bA4 LEU 154 HA 0.21 0.03 0.41 -0.75 4.35 4.25 1r3bA4 LEU 154 HB2 0.33 -0.05 -0.03 -0.04 1.64 1.86 1r3bA4 LEU 154 HB3 0.32 0.03 0.09 -0.04 1.64 2.04 1r3bA4 LEU 154 HG 0.20 0.07 0.19 -0.04 1.64 2.05 1r3bA4 LEU 154 HD13 0.41 -0.00 -0.04 -0.04 0.93 1.25 1r3bA4 LEU 154 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.91 1r3bA4 PHE 155 H 0.27 0.48 -0.18 -0.55 8.34 8.35 1r3bA4 PHE 155 HA -0.04 -0.05 0.31 -0.75 4.62 4.10 1r3bA4 PHE 155 HB2 -0.48 0.06 0.15 -0.04 3.15 2.85 1r3bA4 PHE 155 HB3 -0.18 0.10 0.12 -0.04 3.06 3.06 1r3bA4 PHE 155 HD2 -0.58 -0.01 0.01 -0.04 7.28 6.65 1r3bA4 PHE 155 HE2 -0.44 -0.01 -0.04 -0.04 7.38 6.85 1r3bA4 PHE 155 HZ -0.08 0.02 -0.06 -0.04 7.32 7.17 1r3bA4 ARG 156 H 0.08 0.36 -0.67 -0.55 8.46 7.67 1r3bA4 ARG 156 HA -0.20 -0.00 0.40 -0.75 4.34 3.78 1r3bA4 ARG 156 HB2 0.09 0.30 0.21 -0.04 1.90 2.46 1r3bA4 ARG 156 HB3 0.06 -0.08 0.03 -0.04 1.80 1.77 1r3bA4 ARG 156 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1r3bA4 ARG 156 HG3 0.06 0.11 0.11 -0.04 1.67 1.91 1r3bA4 ARG 156 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1r3bA4 ARG 156 HD3 0.03 -0.04 0.00 -0.04 3.22 3.18 1r3bA4 VAL 157 H 0.12 0.40 -0.03 -0.55 8.24 8.18 1r3bA4 VAL 157 HA 0.18 0.05 0.46 -0.75 4.13 4.06 1r3bA4 VAL 157 HB 0.11 0.05 0.16 -0.04 2.12 2.39 1r3bA4 VAL 157 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1r3bA4 VAL 157 HG23 0.12 -0.01 0.10 -0.04 0.95 1.12 1r3bA4 TYR 158 H 0.24 0.51 -0.07 -0.55 8.29 8.42 1r3bA4 TYR 158 HA 0.16 -0.01 0.34 -0.75 4.56 4.30 1r3bA4 TYR 158 HB2 0.24 -0.01 0.03 -0.04 3.06 3.28 1r3bA4 TYR 158 HB3 0.22 0.10 0.05 -0.04 2.98 3.31 1r3bA4 TYR 158 HD2 0.17 0.06 -0.03 -0.04 7.15 7.30 1r3bA4 TYR 158 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.84 1r3bA4 ALA 159 H -0.08 0.55 -0.41 -0.55 8.40 7.92 1r3bA4 ALA 159 HA 0.15 0.01 0.53 -0.75 4.34 4.27 1r3bA4 ALA 159 HB3 -0.60 0.01 0.14 -0.04 1.41 0.92 1r3bA4 HIS 160 H 0.01 0.80 0.14 -0.55 8.41 8.81 1r3bA4 HIS 160 HA -0.02 -0.01 0.50 -0.75 4.63 4.34 1r3bA4 HIS 160 HB2 -0.00 -0.10 0.08 -0.04 3.26 3.20 1r3bA4 HIS 160 HB3 -0.01 0.12 0.19 -0.04 3.20 3.46 1r3bA4 HIS 160 HD2 0.05 -0.23 -0.60 -0.04 6.97 6.14 1r3bA4 HIS 160 HE1 0.21 -0.08 0.07 -0.04 7.75 7.90 1r3bA4 ILE 161 H -0.53 0.80 0.01 -0.55 8.25 7.98 1r3bA4 ILE 161 HA 0.14 -0.04 0.36 -0.75 4.18 3.88 1r3bA4 ILE 161 HB 0.12 -0.07 -0.02 -0.04 1.89 1.88 1r3bA4 ILE 161 HG12 0.09 -0.06 -0.13 -0.04 1.49 1.35 1r3bA4 ILE 161 HG13 -0.05 -0.03 -0.03 -0.04 1.21 1.07 1r3bA4 ILE 161 HG23 0.01 0.02 0.01 -0.04 0.93 0.92 1r3bA4 ILE 161 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.66 1r3bA4 TYR 162 H 0.11 0.33 -0.63 -0.55 8.29 7.55 1r3bA4 TYR 162 HA -0.22 -0.00 0.27 -0.75 4.56 3.85 1r3bA4 TYR 162 HB2 -0.05 0.21 0.17 -0.04 3.06 3.34 1r3bA4 TYR 162 HB3 0.12 0.16 0.15 -0.04 2.98 3.37 1r3bA4 TYR 162 HD2 -0.38 0.05 -0.28 -0.04 7.15 6.49 1r3bA4 TYR 162 HE2 -0.39 -0.02 -0.15 -0.04 6.85 6.26 1r3bA4 HIS 163 H 0.46 0.37 -0.12 -0.55 8.41 8.58 1r3bA4 HIS 163 HA 0.21 0.02 0.44 -0.75 4.63 4.55 1r3bA4 HIS 163 HB2 0.08 0.08 0.08 -0.04 3.26 3.47 1r3bA4 HIS 163 HB3 0.09 -0.06 0.03 -0.04 3.20 3.22 1r3bA4 HIS 163 HD2 0.06 0.32 0.15 -0.04 6.97 7.45 1r3bA4 HIS 163 HE1 -0.01 -0.17 -0.15 -0.04 7.75 7.38 1r3bA4 GLN 164 H 0.10 0.55 -0.29 -0.55 8.47 8.29 1r3bA4 GLN 164 HA -0.03 0.02 0.53 -0.75 4.36 4.12 1r3bA4 GLN 164 HB2 -0.04 0.25 0.02 -0.04 2.15 2.34 1r3bA4 GLN 164 HB3 -1.07 -0.03 -0.02 -0.04 2.02 0.86 1r3bA4 GLN 164 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.26 1r3bA4 GLN 164 HG3 0.01 0.01 -0.15 -0.04 2.39 2.23 1r3bA4 GLN 164 HE21 -0.06 0.07 0.09 -0.04 6.97 7.04 1r3bA4 GLN 164 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.58 1r3bA4 HIS 165 H -0.23 0.74 0.07 -0.55 8.41 8.45 1r3bA4 HIS 165 HA 0.09 0.11 0.90 -0.75 4.63 4.97 1r3bA4 HIS 165 HB2 0.05 -0.02 0.21 -0.04 3.26 3.46 1r3bA4 HIS 165 HB3 0.15 -0.05 0.08 -0.04 3.20 3.34 1r3bA4 HIS 165 HD2 0.11 -0.01 -0.06 -0.04 6.97 6.96 1r3bA4 HIS 165 HE1 0.18 0.05 -0.00 -0.04 7.75 7.93 1r3bA4 PHE 166 H 0.16 0.31 -0.32 -0.55 8.34 7.94 1r3bA4 PHE 166 HA -0.19 0.17 0.51 -0.75 4.62 4.36 1r3bA4 PHE 166 HB2 -0.07 0.20 0.09 -0.04 3.15 3.33 1r3bA4 PHE 166 HB3 -0.07 -0.13 0.10 -0.04 3.06 2.92 1r3bA4 PHE 166 HD2 -0.12 -0.04 -0.06 -0.04 7.28 7.02 1r3bA4 PHE 166 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1r3bA4 PHE 166 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 1r3bA4 ASP 167 H 0.14 0.20 0.04 -0.55 8.40 8.24 1r3bA4 ASP 167 HA 0.04 0.07 0.37 -0.75 4.63 4.35 1r3bA4 ASP 167 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 1r3bA4 ASP 167 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1r3bA4 ALA 168 H 0.11 0.09 -0.48 -0.55 8.40 7.57 1r3bA4 ALA 168 HA -0.04 0.05 0.32 -0.75 4.34 3.91 1r3bA4 ALA 168 HB3 0.30 0.03 -0.01 -0.04 1.41 1.68 1r3bA4 VAL 169 H 0.09 0.43 -0.37 -0.55 8.24 7.84 1r3bA4 VAL 169 HA 0.04 0.07 0.33 -0.75 4.13 3.82 1r3bA4 VAL 169 HB -0.02 0.07 0.14 -0.04 2.12 2.27 1r3bA4 VAL 169 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.82 1r3bA4 VAL 169 HG23 -0.14 0.00 0.11 -0.04 0.95 0.89 1r3bA4 MET 170 H 0.07 0.40 -0.16 -0.55 8.47 8.24 1r3bA4 MET 170 HA 0.03 -0.14 0.50 -0.75 4.52 4.15 1r3bA4 MET 170 HB2 0.06 0.05 0.13 -0.04 2.15 2.35 1r3bA4 MET 170 HB3 0.01 0.09 0.03 -0.04 2.03 2.12 1r3bA4 MET 170 HG2 0.01 -0.01 0.07 -0.04 2.63 2.65 1r3bA4 MET 170 HG3 0.04 -0.09 0.06 -0.04 2.56 2.52 1r3bA4 MET 170 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1r3bA4 GLN 171 H 0.01 0.64 -0.11 -0.55 8.47 8.47 1r3bA4 GLN 171 HA -0.03 0.01 0.39 -0.75 4.36 3.98 1r3bA4 GLN 171 HB2 -0.06 0.06 0.09 -0.04 2.15 2.20 1r3bA4 GLN 171 HB3 -0.10 0.08 -0.01 -0.04 2.02 1.94 1r3bA4 GLN 171 HG2 -0.14 -0.02 -0.01 -0.04 2.40 2.20 1r3bA4 GLN 171 HG3 -0.07 0.00 0.08 -0.04 2.39 2.36 1r3bA4 GLN 171 HE21 -0.10 0.00 -0.04 -0.04 6.97 6.80 1r3bA4 GLN 171 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 1r3bA4 LEU 172 H 0.02 0.32 -0.54 -0.55 8.37 7.62 1r3bA4 LEU 172 HA 0.01 0.11 0.55 -0.75 4.35 4.27 1r3bA4 LEU 172 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 1r3bA4 LEU 172 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 1r3bA4 LEU 172 HG 0.13 -0.06 -0.05 -0.04 1.64 1.63 1r3bA4 LEU 172 HD13 0.21 0.06 -0.18 -0.04 0.93 0.98 1r3bA4 LEU 172 HD23 0.16 -0.02 0.08 -0.04 0.89 1.07 1r3bA4 GLN 173 H -0.01 0.49 -0.62 -0.55 8.47 7.79 1r3bA4 GLN 173 HA -0.01 0.01 0.36 -0.75 4.36 3.96 1r3bA4 GLN 173 HB2 -0.03 0.22 0.12 -0.04 2.15 2.42 1r3bA4 GLN 173 HB3 -0.02 -0.10 0.22 -0.04 2.02 2.08 1r3bA4 GLN 173 HG2 -0.02 0.13 -0.24 -0.04 2.40 2.23 1r3bA4 GLN 173 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.22 1r3bA4 GLN 173 HE21 -0.02 0.11 0.02 -0.04 6.97 7.05 1r3bA4 GLN 173 HE22 -0.01 -0.07 0.02 -0.04 7.69 7.59 1r3bA4 GLU 174 H -0.02 0.33 -0.18 -0.55 8.60 8.19 1r3bA4 GLU 174 HA -0.10 0.09 0.67 -0.75 4.29 4.19 1r3bA4 GLU 174 HB2 -0.14 0.21 -0.28 -0.04 2.09 1.84 1r3bA4 GLU 174 HB3 -0.11 -0.02 0.15 -0.04 1.99 1.97 1r3bA4 GLU 174 HG2 -0.73 -0.04 0.06 -0.04 2.34 1.59 1r3bA4 GLU 174 HG3 -0.96 -0.12 0.12 -0.04 2.34 1.35 1r3bA4 GLU 175 H 0.02 0.18 0.00 -0.55 8.60 8.26 1r3bA4 GLU 175 HA 0.03 0.15 0.37 -0.75 4.29 4.08 1r3bA4 GLU 175 HB2 0.05 0.01 0.06 -0.04 2.09 2.18 1r3bA4 GLU 175 HB3 0.07 0.02 0.00 -0.04 1.99 2.04 1r3bA4 GLU 175 HG2 0.07 0.02 0.00 -0.04 2.34 2.40 1r3bA4 GLU 175 HG3 0.14 0.01 -0.02 -0.04 2.34 2.43 1r3bA4 ALA 176 H 0.09 0.15 -0.05 -0.55 8.40 8.03 1r3bA4 ALA 176 HA 0.11 0.10 0.34 -0.75 4.34 4.13 1r3bA4 ALA 176 HB3 0.10 0.04 0.02 -0.04 1.41 1.54 1r3bA4 HIS 177 H 0.26 0.11 -0.69 -0.55 8.41 7.54 1r3bA4 HIS 177 HA 0.07 0.04 0.39 -0.75 4.63 4.37 1r3bA4 HIS 177 HB2 0.05 0.30 0.10 -0.04 3.26 3.67 1r3bA4 HIS 177 HB3 0.07 0.04 -0.03 -0.04 3.20 3.23 1r3bA4 HIS 177 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 1r3bA4 HIS 177 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1r3bA4 LEU 178 H 0.17 0.34 -0.11 -0.55 8.37 8.23 1r3bA4 LEU 178 HA 0.38 0.05 0.41 -0.75 4.35 4.43 1r3bA4 LEU 178 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 1r3bA4 LEU 178 HB3 -0.05 0.11 0.14 -0.04 1.64 1.80 1r3bA4 LEU 178 HG 0.23 -0.01 -0.19 -0.04 1.64 1.63 1r3bA4 LEU 178 HD13 -0.31 -0.00 0.06 -0.04 0.93 0.63 1r3bA4 LEU 178 HD23 -0.69 0.00 -0.01 -0.04 0.89 0.16 1r3bA4 ASN 179 H 0.18 0.31 -0.33 -0.55 8.53 8.14 1r3bA4 ASN 179 HA 0.31 0.10 0.49 -0.75 4.76 4.90 1r3bA4 ASN 179 HB2 0.15 0.04 0.04 -0.04 2.88 3.07 1r3bA4 ASN 179 HB3 0.13 0.04 0.02 -0.04 2.79 2.95 1r3bA4 ASN 179 HD21 0.10 -0.01 -0.08 -0.04 7.03 6.99 1r3bA4 ASN 179 HD22 0.09 0.02 -0.05 -0.04 7.74 7.75 1r3bA4 THR 180 H 0.16 0.66 -0.08 -0.55 8.28 8.47 1r3bA4 THR 180 HA 0.08 0.01 0.43 -0.75 4.39 4.16 1r3bA4 THR 180 HB 0.01 0.06 0.22 -0.04 4.32 4.57 1r3bA4 THR 180 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 1r3bA4 SER 181 H 0.18 0.72 -0.04 -0.55 8.46 8.77 1r3bA4 SER 181 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1r3bA4 SER 181 HB2 0.19 0.23 0.12 -0.04 3.95 4.45 1r3bA4 SER 181 HB3 0.04 0.02 -0.10 -0.04 3.93 3.85 1r3bA4 PHE 182 H 0.51 0.31 -0.57 -0.55 8.34 8.04 1r3bA4 PHE 182 HA 0.55 0.00 0.36 -0.75 4.62 4.78 1r3bA4 PHE 182 HB2 0.30 0.18 0.22 -0.04 3.15 3.81 1r3bA4 PHE 182 HB3 0.21 -0.01 -0.04 -0.04 3.06 3.17 1r3bA4 PHE 182 HD2 0.28 0.09 0.01 -0.04 7.28 7.62 1r3bA4 PHE 182 HE2 0.06 0.05 0.02 -0.04 7.38 7.47 1r3bA4 PHE 182 HZ -0.00 0.04 0.06 -0.04 7.32 7.38 1r3bA4 LYS 183 H 0.26 0.45 -0.43 -0.55 8.42 8.14 1r3bA4 LYS 183 HA 0.19 0.01 0.40 -0.75 4.32 4.17 1r3bA4 LYS 183 HB2 0.06 0.22 0.23 -0.04 1.87 2.33 1r3bA4 LYS 183 HB3 -0.08 -0.03 0.01 -0.04 1.79 1.64 1r3bA4 LYS 183 HG2 -0.24 -0.06 0.02 -0.04 1.46 1.14 1r3bA4 LYS 183 HG3 0.03 -0.01 0.07 -0.04 1.46 1.50 1r3bA4 LYS 183 HD2 0.01 0.05 0.01 -0.04 1.69 1.73 1r3bA4 LYS 183 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.55 1r3bA4 LYS 183 HE2 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1r3bA4 LYS 183 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1r3bA4 HIS 184 H 0.15 0.40 -0.27 -0.55 8.41 8.14 1r3bA4 HIS 184 HA 0.17 0.00 0.45 -0.75 4.63 4.49 1r3bA4 HIS 184 HB2 -0.32 0.17 0.20 -0.04 3.26 3.27 1r3bA4 HIS 184 HB3 -0.78 0.01 -0.02 -0.04 3.20 2.36 1r3bA4 HIS 184 HD2 -0.11 0.02 -0.02 -0.04 6.97 6.81 1r3bA4 HIS 184 HE1 -0.12 -0.06 -0.04 -0.04 7.75 7.48 1r3bA4 PHE 185 H 0.29 0.40 -0.12 -0.55 8.34 8.36 1r3bA4 PHE 185 HA 0.21 0.01 0.33 -0.75 4.62 4.42 1r3bA4 PHE 185 HB2 -0.08 0.10 0.14 -0.04 3.15 3.26 1r3bA4 PHE 185 HB3 -0.36 -0.00 -0.03 -0.04 3.06 2.63 1r3bA4 PHE 185 HD2 -0.32 0.01 -0.00 -0.04 7.28 6.92 1r3bA4 PHE 185 HE2 -0.28 -0.02 -0.03 -0.04 7.38 7.02 1r3bA4 PHE 185 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 1r3bA4 ILE 186 H 0.34 0.23 -0.77 -0.55 8.25 7.51 1r3bA4 ILE 186 HA 0.20 0.11 0.75 -0.75 4.18 4.48 1r3bA4 ILE 186 HB 0.29 0.11 0.16 -0.04 1.89 2.41 1r3bA4 ILE 186 HG12 0.32 0.04 -0.13 -0.04 1.49 1.68 1r3bA4 ILE 186 HG13 0.26 -0.02 -0.05 -0.04 1.21 1.36 1r3bA4 ILE 186 HG23 0.25 -0.02 -0.13 -0.04 0.93 0.99 1r3bA4 ILE 186 HD13 0.17 -0.01 -0.03 -0.04 0.88 0.96 1r3bA4 PHE 187 H 0.40 0.98 0.28 -0.55 8.34 9.44 1r3bA4 PHE 187 HA 0.11 -0.01 0.42 -0.75 4.62 4.38 1r3bA4 PHE 187 HB2 0.05 0.25 0.17 -0.04 3.15 3.58 1r3bA4 PHE 187 HB3 0.09 0.01 -0.02 -0.04 3.06 3.11 1r3bA4 PHE 187 HD2 0.05 0.00 -0.03 -0.04 7.28 7.27 1r3bA4 PHE 187 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1r3bA4 PHE 187 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1r3bA4 PHE 188 H 0.52 0.67 -0.08 -0.55 8.34 8.90 1r3bA4 PHE 188 HA 0.32 0.07 0.39 -0.75 4.62 4.64 1r3bA4 PHE 188 HB2 0.54 0.00 0.10 -0.04 3.15 3.76 1r3bA4 PHE 188 HB3 0.19 0.06 -0.01 -0.04 3.06 3.26 1r3bA4 PHE 188 HD2 -0.03 0.05 0.00 -0.04 7.28 7.26 1r3bA4 PHE 188 HE2 -0.35 -0.01 -0.04 -0.04 7.38 6.94 1r3bA4 PHE 188 HZ -0.35 -0.04 -0.03 -0.04 7.32 6.85 1r3bA4 VAL 189 H 0.19 0.30 -0.65 -0.55 8.24 7.53 1r3bA4 VAL 189 HA -0.15 0.04 0.42 -0.75 4.13 3.68 1r3bA4 VAL 189 HB 0.05 0.18 0.18 -0.04 2.12 2.49 1r3bA4 VAL 189 HG13 -0.02 -0.07 -0.05 -0.04 0.97 0.80 1r3bA4 VAL 189 HG23 0.05 -0.03 0.08 -0.04 0.95 1.00 1r3bA4 GLN 190 H 0.02 0.53 0.04 -0.55 8.47 8.51 1r3bA4 GLN 190 HA -0.05 -0.08 0.45 -0.75 4.36 3.92 1r3bA4 GLN 190 HB2 -0.15 0.10 0.17 -0.04 2.15 2.23 1r3bA4 GLN 190 HB3 -0.17 0.01 -0.00 -0.04 2.02 1.81 1r3bA4 GLN 190 HG2 -0.05 -0.00 0.05 -0.04 2.40 2.36 1r3bA4 GLN 190 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 1r3bA4 GLN 190 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1r3bA4 GLN 190 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.68 1r3bA4 GLU 191 H -0.02 0.36 -0.54 -0.55 8.60 7.86 1r3bA4 GLU 191 HA -0.17 0.02 0.46 -0.75 4.29 3.85 1r3bA4 GLU 191 HB2 0.31 0.13 0.18 -0.04 2.09 2.67 1r3bA4 GLU 191 HB3 0.24 -0.04 0.01 -0.04 1.99 2.17 1r3bA4 GLU 191 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1r3bA4 GLU 191 HG3 0.33 0.15 -0.00 -0.04 2.34 2.78 1r3bA4 PHE 192 H 0.08 0.42 0.00 -0.55 8.34 8.29 1r3bA4 PHE 192 HA -0.05 0.19 0.89 -0.75 4.62 4.90 1r3bA4 PHE 192 HB2 -0.25 0.05 0.11 -0.04 3.15 3.02 1r3bA4 PHE 192 HB3 -0.04 -0.07 0.21 -0.04 3.06 3.12 1r3bA4 PHE 192 HD2 0.09 0.02 0.00 -0.04 7.28 7.35 1r3bA4 PHE 192 HE2 0.27 0.02 0.03 -0.04 7.38 7.66 1r3bA4 PHE 192 HZ -0.21 -0.07 0.04 -0.04 7.32 7.04 1r3bA4 ASN 193 H -0.05 0.29 -0.21 -0.55 8.53 8.02 1r3bA4 ASN 193 HA -0.02 0.10 0.78 -0.75 4.76 4.87 1r3bA4 ASN 193 HB2 -0.09 0.08 0.12 -0.04 2.88 2.94 1r3bA4 ASN 193 HB3 -0.04 -0.30 0.07 -0.04 2.79 2.48 1r3bA4 ASN 193 HD21 -0.10 0.00 -0.03 -0.04 7.03 6.86 1r3bA4 ASN 193 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 1r3bA4 LEU 194 H -0.04 0.52 -0.27 -0.55 8.37 8.04 1r3bA4 LEU 194 HA -0.03 -0.01 0.28 -0.75 4.35 3.84 1r3bA4 LEU 194 HB2 -0.02 0.15 0.25 -0.04 1.64 1.98 1r3bA4 LEU 194 HB3 -0.03 -0.07 0.16 -0.04 1.64 1.66 1r3bA4 LEU 194 HG -0.06 -0.13 -0.57 -0.04 1.64 0.84 1r3bA4 LEU 194 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.74 1r3bA4 LEU 194 HD23 -0.07 -0.04 0.07 -0.04 0.89 0.81 1r3bA4 ILE 195 H -0.01 -0.04 -0.61 -0.55 8.25 7.04 1r3bA4 ILE 195 HA 0.01 0.13 0.41 -0.75 4.18 3.97 1r3bA4 ILE 195 HB -0.00 0.13 -0.01 -0.04 1.89 1.97 1r3bA4 ILE 195 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1r3bA4 ILE 195 HG13 0.02 -0.28 0.06 -0.04 1.21 0.97 1r3bA4 ILE 195 HG23 0.01 -0.06 -0.14 -0.04 0.93 0.70 1r3bA4 ILE 195 HD13 0.01 0.06 -0.01 -0.04 0.88 0.89 1r3bA4 ASP 196 H 0.02 0.09 -0.01 -0.55 8.40 7.96 1r3bA4 ASP 196 HA 0.05 0.03 0.41 -0.75 4.63 4.36 1r3bA4 ASP 196 HB2 0.05 -0.00 0.08 -0.04 2.71 2.80 1r3bA4 ASP 196 HB3 0.04 0.20 -0.08 -0.04 2.70 2.82 1r3bA4 ARG 197 H 0.04 -0.14 -0.14 -0.55 8.46 7.67 1r3bA4 ARG 197 HA 0.04 0.17 0.31 -0.75 4.34 4.10 1r3bA4 ARG 197 HB2 0.02 0.00 -0.44 -0.04 1.90 1.45 1r3bA4 ARG 197 HB3 0.02 -0.06 0.06 -0.04 1.80 1.79 1r3bA4 ARG 197 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 1r3bA4 ARG 197 HG3 0.03 0.18 0.21 -0.04 1.67 2.05 1r3bA4 ARG 197 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1r3bA4 ARG 197 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1r3bA4 ARG 198 H 0.03 0.13 0.08 -0.55 8.46 8.15 1r3bA4 ARG 198 HA 0.03 0.19 0.51 -0.75 4.34 4.32 1r3bA4 ARG 198 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 1r3bA4 ARG 198 HB3 0.02 -0.00 0.07 -0.04 1.80 1.86 1r3bA4 ARG 198 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 1r3bA4 ARG 198 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1r3bA4 ARG 198 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1r3bA4 ARG 198 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1r3bA4 GLU 199 H 0.03 0.00 0.02 -0.55 8.60 8.10 1r3bA4 GLU 199 HA 0.04 0.20 0.48 -0.75 4.29 4.26 1r3bA4 GLU 199 HB2 0.02 -0.14 0.07 -0.04 2.09 2.00 1r3bA4 GLU 199 HB3 0.01 0.12 -0.10 -0.04 1.99 1.98 1r3bA4 GLU 199 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1r3bA4 GLU 199 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.32 1r3bA4 LEU 200 H 0.05 -0.22 -0.31 -0.55 8.37 7.34 1r3bA4 LEU 200 HA 0.14 0.31 0.56 -0.75 4.35 4.60 1r3bA4 LEU 200 HB2 0.08 -0.10 -0.03 -0.04 1.64 1.54 1r3bA4 LEU 200 HB3 0.11 0.08 0.02 -0.04 1.64 1.81 1r3bA4 LEU 200 HG 0.04 -0.25 -0.30 -0.04 1.64 1.09 1r3bA4 LEU 200 HD13 0.06 0.02 0.05 -0.04 0.93 1.03 1r3bA4 LEU 200 HD23 0.01 0.03 -0.32 -0.04 0.89 0.57 1r3bA4 ALA 201 H 0.07 0.22 -1.01 -0.55 8.40 7.14 1r3bA4 ALA 201 HA 0.05 0.08 0.40 -0.75 4.34 4.11 1r3bA4 ALA 201 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1r3bA4 PRO 202 HA -0.01 0.05 0.44 -0.51 4.44 4.42 1r3bA4 PRO 202 HB2 -0.14 0.04 0.18 -0.04 2.28 2.31 1r3bA4 PRO 202 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 1r3bA4 PRO 202 HG2 0.03 0.06 -0.05 -0.04 2.03 2.03 1r3bA4 PRO 202 HG3 -0.06 0.06 0.02 -0.04 2.03 2.01 1r3bA4 PRO 202 HD2 0.14 0.07 -0.29 -0.04 3.68 3.56 1r3bA4 PRO 202 HD3 0.05 0.13 0.04 -0.04 3.65 3.82 1r3bA4 LEU 203 H 0.09 0.43 -0.27 -0.55 8.37 8.07 1r3bA4 LEU 203 HA 0.21 0.14 0.72 -0.75 4.35 4.67 1r3bA4 LEU 203 HB2 0.17 0.28 -0.03 -0.04 1.64 2.02 1r3bA4 LEU 203 HB3 0.20 -0.04 -0.07 -0.04 1.64 1.69 1r3bA4 LEU 203 HG 0.56 0.11 0.02 -0.04 1.64 2.29 1r3bA4 LEU 203 HD13 0.34 0.03 -0.34 -0.04 0.93 0.92 1r3bA4 LEU 203 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.04 1r3bA4 GLN 204 H 0.09 0.38 0.17 -0.55 8.47 8.57 1r3bA4 GLN 204 HA 0.07 0.07 0.36 -0.75 4.36 4.11 1r3bA4 GLN 204 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 1r3bA4 GLN 204 HB3 0.05 0.03 -0.01 -0.04 2.02 2.05 1r3bA4 GLN 204 HG2 0.05 -0.01 0.08 -0.04 2.40 2.48 1r3bA4 GLN 204 HG3 0.05 0.04 0.02 -0.04 2.39 2.46 1r3bA4 GLN 204 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 1r3bA4 GLN 204 HE22 0.04 -0.05 0.07 -0.04 7.69 7.72 1r3bA4 GLU 205 H 0.08 0.04 -0.53 -0.55 8.60 7.64 1r3bA4 GLU 205 HA 0.07 0.14 0.53 -0.75 4.29 4.27 1r3bA4 GLU 205 HB2 0.11 -0.03 0.01 -0.04 2.09 2.14 1r3bA4 GLU 205 HB3 0.13 0.05 -0.04 -0.04 1.99 2.09 1r3bA4 GLU 205 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1r3bA4 GLU 205 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 1r3bA4 LEU 206 H 0.13 0.14 -0.10 -0.55 8.37 8.00 1r3bA4 LEU 206 HA -0.04 0.08 0.43 -0.75 4.35 4.06 1r3bA4 LEU 206 HB2 -0.54 0.01 0.03 -0.04 1.64 1.10 1r3bA4 LEU 206 HB3 -0.07 0.01 0.07 -0.04 1.64 1.61 1r3bA4 LEU 206 HG -0.04 0.17 0.16 -0.04 1.64 1.89 1r3bA4 LEU 206 HD13 -0.53 -0.01 -0.20 -0.04 0.93 0.15 1r3bA4 LEU 206 HD23 -0.05 0.00 0.07 -0.04 0.89 0.87 1r3bA4 ILE 207 H 0.02 0.56 -0.16 -0.55 8.25 8.12 1r3bA4 ILE 207 HA -0.00 0.05 0.39 -0.75 4.18 3.87 1r3bA4 ILE 207 HB 0.05 0.03 0.00 -0.04 1.89 1.93 1r3bA4 ILE 207 HG12 0.05 0.18 -0.00 -0.04 1.49 1.68 1r3bA4 ILE 207 HG13 0.09 -0.04 -0.11 -0.04 1.21 1.11 1r3bA4 ILE 207 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.88 1r3bA4 ILE 207 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 1r3bA4 GLU 208 H 0.04 0.23 -0.42 -0.55 8.60 7.90 1r3bA4 GLU 208 HA 0.03 0.11 0.54 -0.75 4.29 4.21 1r3bA4 GLU 208 HB2 0.04 0.25 0.27 -0.04 2.09 2.62 1r3bA4 GLU 208 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1r3bA4 GLU 208 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1r3bA4 GLU 208 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 1r3bA4 LYS 209 H 0.04 0.50 -0.06 -0.55 8.42 8.35 1r3bA4 LYS 209 HA 0.03 0.03 0.35 -0.75 4.32 3.98 1r3bA4 LYS 209 HB2 0.05 0.10 0.13 -0.04 1.87 2.12 1r3bA4 LYS 209 HB3 0.04 -0.00 0.04 -0.04 1.79 1.82 1r3bA4 LYS 209 HG2 0.03 -0.00 0.05 -0.04 1.46 1.49 1r3bA4 LYS 209 HG3 0.05 -0.05 -0.00 -0.04 1.46 1.42 1r3bA4 LYS 209 HD2 0.06 -0.01 -0.10 -0.04 1.69 1.60 1r3bA4 LYS 209 HD3 0.01 0.03 -0.17 -0.04 1.68 1.51 1r3bA4 LYS 209 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1r3bA4 LYS 209 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1r3bA4 LEU 210 H 0.03 0.46 -0.28 -0.55 8.37 8.03 1r3bA4 LEU 210 HA 0.05 -0.01 0.40 -0.75 4.35 4.03 1r3bA4 LEU 210 HB2 0.04 0.17 0.13 -0.04 1.64 1.94 1r3bA4 LEU 210 HB3 0.03 0.02 0.02 -0.04 1.64 1.68 1r3bA4 LEU 210 HG 0.10 -0.03 0.05 -0.04 1.64 1.71 1r3bA4 LEU 210 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.00 1r3bA4 LEU 210 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.77 1r3bA4 GLY 211 H 0.03 0.30 -0.40 -0.55 8.43 7.81 1r3bA4 GLY 211 HA2 0.02 0.01 0.68 -0.51 4.01 4.21 1r3bA4 GLY 211 HA3 0.03 -0.01 0.36 -0.51 4.01 3.87 1r3bA4 SER 212 H 0.01 0.19 0.17 -0.55 8.46 8.28 1r3bA4 SER 212 HA 0.01 0.20 0.89 -0.75 4.49 4.84 1r3bA4 SER 212 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 1r3bA4 SER 212 HB3 0.00 0.13 -0.04 -0.04 3.93 3.98 1r3bA4 LYS 213 H 0.01 0.15 0.18 -0.55 8.42 8.20 1r3bA4 LYS 213 HA 0.01 0.20 0.93 -0.75 4.32 4.71 1r3bA4 LYS 213 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1r3bA4 LYS 213 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 1r3bA4 LYS 213 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1r3bA4 LYS 213 HG3 0.01 0.03 -0.19 -0.04 1.46 1.27 1r3bA4 LYS 213 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1r3bA4 LYS 213 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1r3bA4 LYS 213 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1r3bA4 LYS 213 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1r3bA4 ASP 214 H 0.00 0.25 0.20 -0.55 8.40 8.31 1r3bA4 ASP 214 HA 0.00 0.13 0.61 -0.75 4.63 4.62 1r3bA4 ASP 214 HB2 0.00 -0.07 0.06 -0.04 2.71 2.66 1r3bA4 ASP 214 HB3 -0.00 0.12 -0.10 -0.04 2.70 2.68 1r3bA4 ARG 215 H 0.00 0.10 0.06 -0.55 8.46 8.06 1r3bA4 ARG 215 HA 0.00 0.05 0.21 -0.75 4.34 3.84 1r3bA4 ARG 215 HB2 0.00 -0.04 -0.22 -0.04 1.90 1.60 1r3bA4 ARG 215 HB3 0.00 0.18 0.14 -0.04 1.80 2.08 1r3bA4 ARG 215 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1r3bA4 ARG 215 HG3 0.00 -0.02 0.03 -0.04 1.67 1.65 1r3bA4 ARG 215 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1r3bA4 ARG 215 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19