============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 10 1.000 79.729 24.039 61.306 -99.200 -91.000 TYR 14 0.840 77.275 30.927 60.109 -99.200 -91.000 TYR 29 0.840 90.040 42.000 75.857 -99.200 -91.000 TYR 44 0.840 96.112 25.108 63.434 -99.200 -91.000 TYR 55 0.840 89.641 27.700 64.406 -99.200 -91.000 TYR 58 0.840 83.421 21.467 66.283 -99.200 -91.000 TYR 63 0.840 94.264 11.782 66.881 -99.200 -91.000 TRP 75 1.040 88.221 6.774 67.301 -99.200 -91.000 TRP6 75 1.020 89.659 8.475 66.471 -99.200 -91.000 TYR 79 0.840 93.467 7.473 77.104 -99.200 -91.000 PHE 81 1.000 91.399 18.907 76.260 -99.200 -91.000 PHE 102 1.000 79.277 22.454 71.436 -99.200 -91.000 TYR 106 0.840 78.107 10.463 60.799 -99.200 -91.000 TRP 114 1.040 62.612 0.816 69.961 -99.200 -91.000 TRP6 114 1.020 64.925 0.710 70.361 -99.200 -91.000 PHE 129 1.000 65.956 -3.981 72.817 -99.200 -91.000 PHE 135 1.000 73.211 1.995 60.703 -99.200 -91.000 PHE 141 1.000 78.474 5.127 59.594 -99.200 -91.000 TYR 155 0.840 79.613 -0.157 70.441 -99.200 -91.000 PHE 157 1.000 75.271 -3.947 67.854 -99.200 -91.000 PHE 159 1.000 72.268 -1.975 63.662 -99.200 -91.000 TYR 171 0.840 67.996 13.979 61.046 -99.200 -91.000 TYR 185 0.840 77.557 15.269 61.301 -99.200 -91.000 PHE 194 1.000 62.286 15.354 61.129 -99.200 -91.000 TYR 209 0.840 84.644 14.514 65.323 -99.200 -91.000 TYR 246 0.840 63.663 23.526 67.220 -99.200 -91.000 TYR 248 0.840 71.629 30.196 61.783 -99.200 -91.000 PHE 262 1.000 74.151 29.987 76.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sw5A1 GLU 6 HA 0.03 -0.11 0.20 -0.75 4.29 3.66 1sw5A1 GLU 6 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1sw5A1 GLU 6 HB3 0.04 0.12 -0.06 -0.04 1.99 2.05 1sw5A1 GLU 6 HG2 0.02 -0.10 0.09 -0.04 2.34 2.31 1sw5A1 GLU 6 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1sw5A1 ARG 7 H 0.04 0.00 0.08 -0.55 8.46 8.02 1sw5A1 ARG 7 HA 0.07 0.20 0.52 -0.75 4.34 4.37 1sw5A1 ARG 7 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1sw5A1 ARG 7 HB3 0.03 -0.03 -0.22 -0.04 1.80 1.53 1sw5A1 ARG 7 HG2 0.03 -0.00 -0.20 -0.04 1.67 1.47 1sw5A1 ARG 7 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.63 1sw5A1 ARG 7 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1sw5A1 ARG 7 HD3 0.02 -0.03 -0.18 -0.04 3.22 2.98 1sw5A1 VAL 8 H 0.05 0.53 0.39 -0.55 8.24 8.67 1sw5A1 VAL 8 HA 0.01 0.15 0.88 -0.75 4.13 4.42 1sw5A1 VAL 8 HB -0.00 -0.06 0.14 -0.04 2.12 2.15 1sw5A1 VAL 8 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.70 1sw5A1 VAL 8 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.87 1sw5A1 VAL 9 H 0.01 0.20 0.14 -0.55 8.24 8.04 1sw5A1 VAL 9 HA 0.01 0.22 0.81 -0.75 4.13 4.42 1sw5A1 VAL 9 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 1sw5A1 VAL 9 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 1sw5A1 VAL 9 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 1sw5A1 ILE 10 H 0.01 0.69 0.47 -0.55 8.25 8.87 1sw5A1 ILE 10 HA 0.03 0.21 0.98 -0.75 4.18 4.65 1sw5A1 ILE 10 HB 0.02 -0.06 0.21 -0.04 1.89 2.02 1sw5A1 ILE 10 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.31 1sw5A1 ILE 10 HG13 0.01 -0.05 -0.44 -0.04 1.21 0.68 1sw5A1 ILE 10 HG23 0.03 0.05 -0.02 -0.04 0.93 0.95 1sw5A1 ILE 10 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 1sw5A1 GLY 11 H 0.07 0.54 0.38 -0.55 8.43 8.88 1sw5A1 GLY 11 HA2 -0.01 0.15 0.77 -0.51 4.01 4.41 1sw5A1 GLY 11 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.80 1sw5A1 SER 12 H -0.06 0.25 0.27 -0.55 8.46 8.38 1sw5A1 SER 12 HA -0.02 0.01 0.51 -0.75 4.49 4.23 1sw5A1 SER 12 HB2 -0.04 0.03 0.14 -0.04 3.95 4.03 1sw5A1 SER 12 HB3 0.02 0.11 -0.40 -0.04 3.93 3.62 1sw5A1 LYS 13 H -0.18 0.10 0.20 -0.55 8.42 7.98 1sw5A1 LYS 13 HA -0.07 0.52 0.81 -0.75 4.32 4.83 1sw5A1 LYS 13 HB2 -0.42 -0.09 0.08 -0.04 1.87 1.39 1sw5A1 LYS 13 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1sw5A1 LYS 13 HG2 0.01 0.14 -0.12 -0.04 1.46 1.44 1sw5A1 LYS 13 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1sw5A1 LYS 13 HD2 0.34 -0.02 0.00 -0.04 1.69 1.97 1sw5A1 LYS 13 HD3 0.21 -0.08 -0.02 -0.04 1.68 1.75 1sw5A1 LYS 13 HE2 0.27 0.03 -0.04 -0.04 2.99 3.21 1sw5A1 LYS 13 HE3 0.34 0.17 0.07 -0.04 2.99 3.53 1sw5A1 PRO 14 HA 0.05 0.08 0.46 -0.51 4.44 4.53 1sw5A1 PRO 14 HB2 0.12 0.04 0.21 -0.04 2.28 2.60 1sw5A1 PRO 14 HB3 0.12 0.14 0.09 -0.04 2.02 2.33 1sw5A1 PRO 14 HG2 0.08 0.03 0.05 -0.04 2.03 2.14 1sw5A1 PRO 14 HG3 0.05 0.12 -0.02 -0.04 2.03 2.14 1sw5A1 PRO 14 HD2 0.11 0.04 0.03 -0.04 3.68 3.82 1sw5A1 PRO 14 HD3 0.01 0.33 0.07 -0.04 3.65 4.02 1sw5A1 PHE 15 H -0.96 0.49 0.12 -0.55 8.34 7.44 1sw5A1 PHE 15 HA -0.30 0.17 0.23 -0.75 4.62 3.97 1sw5A1 PHE 15 HB2 -0.21 -0.08 0.13 -0.04 3.15 2.94 1sw5A1 PHE 15 HB3 -0.16 0.26 0.18 -0.04 3.06 3.29 1sw5A1 PHE 15 HD2 -0.16 -0.04 -0.31 -0.04 7.28 6.74 1sw5A1 PHE 15 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1sw5A1 PHE 15 HZ 0.06 0.04 -0.05 -0.04 7.32 7.32 1sw5A1 ASN 16 H -0.12 0.26 0.12 -0.55 8.53 8.24 1sw5A1 ASN 16 HA -0.74 0.10 0.42 -0.75 4.76 3.78 1sw5A1 ASN 16 HB2 -0.23 0.08 0.06 -0.04 2.88 2.75 1sw5A1 ASN 16 HB3 -0.22 0.12 0.14 -0.04 2.79 2.80 1sw5A1 ASN 16 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 1sw5A1 ASN 16 HD22 0.07 0.11 0.08 -0.04 7.74 7.96 1sw5A1 GLU 17 H 0.06 0.12 -0.10 -0.55 8.60 8.14 1sw5A1 GLU 17 HA -0.08 0.11 0.29 -0.75 4.29 3.86 1sw5A1 GLU 17 HB2 0.09 0.03 0.08 -0.04 2.09 2.25 1sw5A1 GLU 17 HB3 0.29 -0.05 0.05 -0.04 1.99 2.24 1sw5A1 GLU 17 HG2 0.27 0.02 -0.20 -0.04 2.34 2.40 1sw5A1 GLU 17 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1sw5A1 GLN 18 H -0.49 0.20 -0.18 -0.55 8.47 7.44 1sw5A1 GLN 18 HA -0.16 0.05 0.51 -0.75 4.36 4.00 1sw5A1 GLN 18 HB2 -0.96 0.21 0.26 -0.04 2.15 1.62 1sw5A1 GLN 18 HB3 -0.38 -0.06 0.20 -0.04 2.02 1.74 1sw5A1 GLN 18 HG2 -0.63 -0.08 0.01 -0.04 2.40 1.66 1sw5A1 GLN 18 HG3 -1.39 -0.03 0.05 -0.04 2.39 0.97 1sw5A1 GLN 18 HE21 -0.02 0.54 0.09 -0.04 6.97 7.54 1sw5A1 GLN 18 HE22 0.22 -0.10 -0.05 -0.04 7.69 7.73 1sw5A1 TYR 19 H -0.62 0.40 -0.04 -0.55 8.29 7.48 1sw5A1 TYR 19 HA -0.09 0.03 0.40 -0.75 4.56 4.15 1sw5A1 TYR 19 HB2 -0.27 0.10 0.11 -0.04 3.06 2.96 1sw5A1 TYR 19 HB3 -0.06 -0.04 0.03 -0.04 2.98 2.86 1sw5A1 TYR 19 HD2 -0.28 -0.02 -0.08 -0.04 7.15 6.73 1sw5A1 TYR 19 HE2 -0.02 0.00 -0.15 -0.04 6.85 6.64 1sw5A1 ILE 20 H -0.07 0.56 -0.11 -0.55 8.25 8.08 1sw5A1 ILE 20 HA 0.04 0.04 0.40 -0.75 4.18 3.90 1sw5A1 ILE 20 HB -0.06 0.04 0.10 -0.04 1.89 1.93 1sw5A1 ILE 20 HG12 0.06 0.01 -0.01 -0.04 1.49 1.50 1sw5A1 ILE 20 HG13 -0.07 0.00 0.04 -0.04 1.21 1.14 1sw5A1 ILE 20 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 1sw5A1 ILE 20 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.54 1sw5A1 LEU 21 H -0.02 0.57 -0.08 -0.55 8.37 8.29 1sw5A1 LEU 21 HA 0.01 0.06 0.33 -0.75 4.35 4.00 1sw5A1 LEU 21 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1sw5A1 LEU 21 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 1sw5A1 LEU 21 HG 0.01 0.08 0.08 -0.04 1.64 1.76 1sw5A1 LEU 21 HD13 0.25 -0.04 -0.08 -0.04 0.93 1.03 1sw5A1 LEU 21 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1sw5A1 ALA 22 H 0.01 0.57 -0.07 -0.55 8.40 8.36 1sw5A1 ALA 22 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1sw5A1 ALA 22 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 1sw5A1 ASN 23 H 0.04 0.48 -0.24 -0.55 8.53 8.27 1sw5A1 ASN 23 HA 0.03 0.03 0.37 -0.75 4.76 4.44 1sw5A1 ASN 23 HB2 0.05 0.18 0.04 -0.04 2.88 3.10 1sw5A1 ASN 23 HB3 0.04 -0.03 -0.05 -0.04 2.79 2.71 1sw5A1 ASN 23 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1sw5A1 ASN 23 HD22 0.06 0.44 0.03 -0.04 7.74 8.23 1sw5A1 MET 24 H 0.04 0.43 -0.22 -0.55 8.47 8.17 1sw5A1 MET 24 HA 0.07 0.01 0.34 -0.75 4.52 4.18 1sw5A1 MET 24 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 1sw5A1 MET 24 HB3 0.05 0.08 0.11 -0.04 2.03 2.22 1sw5A1 MET 24 HG2 0.12 0.02 -0.14 -0.04 2.63 2.59 1sw5A1 MET 24 HG3 0.16 0.03 0.02 -0.04 2.56 2.73 1sw5A1 MET 24 HE3 -0.18 -0.01 -0.07 -0.04 2.10 1.80 1sw5A1 ILE 25 H 0.03 0.58 -0.16 -0.55 8.25 8.15 1sw5A1 ILE 25 HA 0.03 0.07 0.33 -0.75 4.18 3.85 1sw5A1 ILE 25 HB 0.02 0.08 0.11 -0.04 1.89 2.05 1sw5A1 ILE 25 HG12 0.01 0.01 -0.04 -0.04 1.49 1.44 1sw5A1 ILE 25 HG13 0.03 0.05 0.02 -0.04 1.21 1.26 1sw5A1 ILE 25 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1sw5A1 ILE 25 HD13 0.00 -0.04 -0.13 -0.04 0.88 0.67 1sw5A1 ALA 26 H 0.03 0.46 -0.24 -0.55 8.40 8.10 1sw5A1 ALA 26 HA 0.02 0.02 0.29 -0.75 4.34 3.92 1sw5A1 ALA 26 HB3 0.03 0.01 -0.02 -0.04 1.41 1.38 1sw5A1 ILE 27 H 0.04 0.58 -0.20 -0.55 8.25 8.12 1sw5A1 ILE 27 HA 0.04 0.00 0.32 -0.75 4.18 3.79 1sw5A1 ILE 27 HB 0.05 0.10 0.09 -0.04 1.89 2.09 1sw5A1 ILE 27 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 1sw5A1 ILE 27 HG13 0.04 0.09 0.04 -0.04 1.21 1.33 1sw5A1 ILE 27 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1sw5A1 ILE 27 HD13 0.05 -0.05 -0.11 -0.04 0.88 0.73 1sw5A1 LEU 28 H 0.04 0.51 -0.21 -0.55 8.37 8.17 1sw5A1 LEU 28 HA 0.04 0.06 0.33 -0.75 4.35 4.02 1sw5A1 LEU 28 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 1sw5A1 LEU 28 HB3 0.04 0.06 0.09 -0.04 1.64 1.78 1sw5A1 LEU 28 HG 0.04 -0.01 -0.18 -0.04 1.64 1.45 1sw5A1 LEU 28 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1sw5A1 LEU 28 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 1sw5A1 LEU 29 H 0.03 0.56 -0.21 -0.55 8.37 8.21 1sw5A1 LEU 29 HA 0.07 0.05 0.33 -0.75 4.35 4.04 1sw5A1 LEU 29 HB2 0.02 0.08 0.04 -0.04 1.64 1.75 1sw5A1 LEU 29 HB3 0.03 -0.06 -0.12 -0.04 1.64 1.45 1sw5A1 LEU 29 HG -0.04 0.10 -0.04 -0.04 1.64 1.62 1sw5A1 LEU 29 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.61 1sw5A1 LEU 29 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.48 1sw5A1 GLU 30 H 0.06 0.46 -0.21 -0.55 8.60 8.36 1sw5A1 GLU 30 HA 0.09 0.36 0.45 -0.75 4.29 4.44 1sw5A1 GLU 30 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 1sw5A1 GLU 30 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1sw5A1 GLU 30 HG2 0.06 0.04 -0.04 -0.04 2.34 2.37 1sw5A1 GLU 30 HG3 0.05 0.23 0.05 -0.04 2.34 2.62 1sw5A1 GLU 31 H 0.05 0.56 -0.12 -0.55 8.60 8.54 1sw5A1 GLU 31 HA 0.03 -0.04 0.48 -0.75 4.29 4.01 1sw5A1 GLU 31 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 1sw5A1 GLU 31 HB3 0.04 0.19 0.12 -0.04 1.99 2.31 1sw5A1 GLU 31 HG2 0.02 0.23 0.16 -0.04 2.34 2.71 1sw5A1 GLU 31 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1sw5A1 ASN 32 H 0.09 0.30 -0.55 -0.55 8.53 7.82 1sw5A1 ASN 32 HA 0.05 0.14 0.82 -0.75 4.76 5.02 1sw5A1 ASN 32 HB2 0.14 0.07 0.14 -0.04 2.88 3.20 1sw5A1 ASN 32 HB3 0.14 -0.09 0.20 -0.04 2.79 3.00 1sw5A1 ASN 32 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1sw5A1 ASN 32 HD22 0.06 0.42 0.06 -0.04 7.74 8.24 1sw5A1 GLY 33 H 0.05 0.41 -0.29 -0.55 8.43 8.06 1sw5A1 GLY 33 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1sw5A1 GLY 33 HA3 -0.10 0.07 0.39 -0.51 4.01 3.86 1sw5A1 TYR 34 H 0.20 0.46 -0.13 -0.55 8.29 8.27 1sw5A1 TYR 34 HA 0.01 0.13 0.62 -0.75 4.56 4.56 1sw5A1 TYR 34 HB2 0.01 -0.05 -0.20 -0.04 3.06 2.78 1sw5A1 TYR 34 HB3 0.01 0.04 -0.06 -0.04 2.98 2.93 1sw5A1 TYR 34 HD2 0.01 0.15 -0.07 -0.04 7.15 7.21 1sw5A1 TYR 34 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1sw5A1 LYS 35 H 0.11 0.22 0.07 -0.55 8.42 8.27 1sw5A1 LYS 35 HA 0.06 0.17 0.81 -0.75 4.32 4.60 1sw5A1 LYS 35 HB2 0.05 -0.03 0.09 -0.04 1.87 1.93 1sw5A1 LYS 35 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1sw5A1 LYS 35 HG2 0.03 0.05 0.03 -0.04 1.46 1.52 1sw5A1 LYS 35 HG3 0.02 0.07 -0.15 -0.04 1.46 1.36 1sw5A1 LYS 35 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 1sw5A1 LYS 35 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1sw5A1 LYS 35 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 1sw5A1 LYS 35 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1sw5A1 ALA 36 H 0.05 0.24 0.11 -0.55 8.40 8.25 1sw5A1 ALA 36 HA 0.04 0.24 1.08 -0.75 4.34 4.95 1sw5A1 ALA 36 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1sw5A1 GLU 37 H 0.02 0.67 0.36 -0.55 8.60 9.11 1sw5A1 GLU 37 HA 0.02 0.12 0.81 -0.75 4.29 4.48 1sw5A1 GLU 37 HB2 0.01 0.05 -0.10 -0.04 2.09 2.02 1sw5A1 GLU 37 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1sw5A1 GLU 37 HG2 0.01 -0.06 -0.37 -0.04 2.34 1.87 1sw5A1 GLU 37 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 1sw5A1 VAL 38 H 0.01 0.19 0.14 -0.55 8.24 8.03 1sw5A1 VAL 38 HA 0.02 0.25 1.06 -0.75 4.13 4.70 1sw5A1 VAL 38 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1sw5A1 VAL 38 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.62 1sw5A1 VAL 38 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1sw5A1 LYS 39 H 0.01 0.76 0.21 -0.55 8.42 8.84 1sw5A1 LYS 39 HA -0.00 0.16 0.77 -0.75 4.32 4.49 1sw5A1 LYS 39 HB2 -0.01 -0.08 0.21 -0.04 1.87 1.95 1sw5A1 LYS 39 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1sw5A1 LYS 39 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.23 1sw5A1 LYS 39 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.35 1sw5A1 LYS 39 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1sw5A1 LYS 39 HD3 -0.00 0.03 -0.14 -0.04 1.68 1.53 1sw5A1 LYS 39 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.85 1sw5A1 LYS 39 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.92 1sw5A1 GLU 40 H -0.01 0.25 -0.09 -0.55 8.60 8.21 1sw5A1 GLU 40 HA 0.09 -0.01 0.29 -0.75 4.29 3.91 1sw5A1 GLU 40 HB2 -0.08 0.06 0.07 -0.04 2.09 2.10 1sw5A1 GLU 40 HB3 -0.18 -0.01 -0.10 -0.04 1.99 1.65 1sw5A1 GLU 40 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 1sw5A1 GLU 40 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.23 1sw5A1 GLY 41 H 0.16 0.08 -0.06 -0.55 8.43 8.06 1sw5A1 GLY 41 HA2 0.08 -0.10 -0.09 -0.51 4.01 3.39 1sw5A1 GLY 41 HA3 0.14 0.04 0.27 -0.51 4.01 3.95 1sw5A1 LEU 42 H 0.00 0.24 -0.08 -0.55 8.37 7.98 1sw5A1 LEU 42 HA -0.01 0.07 0.26 -0.75 4.35 3.92 1sw5A1 LEU 42 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1sw5A1 LEU 42 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.57 1sw5A1 LEU 42 HG -0.05 -0.05 -0.29 -0.04 1.64 1.22 1sw5A1 LEU 42 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1sw5A1 LEU 42 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 1sw5A1 GLY 43 H -0.03 0.35 -0.04 -0.55 8.43 8.16 1sw5A1 GLY 43 HA2 0.01 0.11 0.25 -0.51 4.01 3.87 1sw5A1 GLY 43 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 1sw5A1 GLY 44 H 0.01 0.15 0.13 -0.55 8.43 8.16 1sw5A1 GLY 44 HA2 0.04 0.14 0.42 -0.51 4.01 4.10 1sw5A1 GLY 44 HA3 0.03 0.05 0.41 -0.51 4.01 3.99 1sw5A1 THR 45 H 0.07 0.19 0.15 -0.55 8.28 8.14 1sw5A1 THR 45 HA 0.10 0.09 0.38 -0.75 4.39 4.20 1sw5A1 THR 45 HB 0.08 0.01 0.13 -0.04 4.32 4.50 1sw5A1 THR 45 HG23 0.12 0.03 -0.17 -0.04 1.22 1.15 1sw5A1 LEU 46 H 0.05 0.08 -0.14 -0.55 8.37 7.81 1sw5A1 LEU 46 HA 0.13 0.13 0.41 -0.75 4.35 4.27 1sw5A1 LEU 46 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 1sw5A1 LEU 46 HB3 0.06 0.10 0.01 -0.04 1.64 1.78 1sw5A1 LEU 46 HG 0.05 -0.13 -0.09 -0.04 1.64 1.43 1sw5A1 LEU 46 HD13 0.04 0.06 -0.00 -0.04 0.93 0.99 1sw5A1 LEU 46 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 1sw5A1 VAL 47 H 0.01 -0.04 -0.30 -0.55 8.24 7.36 1sw5A1 VAL 47 HA -0.01 0.14 0.41 -0.75 4.13 3.91 1sw5A1 VAL 47 HB -0.03 -0.03 -0.12 -0.04 2.12 1.89 1sw5A1 VAL 47 HG13 -0.04 0.08 -0.29 -0.04 0.97 0.67 1sw5A1 VAL 47 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1sw5A1 ASN 48 H -0.13 0.50 -0.36 -0.55 8.53 8.00 1sw5A1 ASN 48 HA -0.25 0.06 0.39 -0.75 4.76 4.21 1sw5A1 ASN 48 HB2 -0.61 0.11 -0.01 -0.04 2.88 2.33 1sw5A1 ASN 48 HB3 -1.71 -0.03 -0.16 -0.04 2.79 0.85 1sw5A1 ASN 48 HD21 -0.13 0.10 -0.25 -0.04 7.03 6.70 1sw5A1 ASN 48 HD22 -0.17 0.34 -0.27 -0.04 7.74 7.61 1sw5A1 TYR 49 H 0.06 0.41 -0.18 -0.55 8.29 8.03 1sw5A1 TYR 49 HA 0.19 0.02 0.20 -0.75 4.56 4.22 1sw5A1 TYR 49 HB2 0.17 0.02 0.06 -0.04 3.06 3.27 1sw5A1 TYR 49 HB3 0.06 0.02 0.08 -0.04 2.98 3.09 1sw5A1 TYR 49 HD2 0.13 -0.01 -0.11 -0.04 7.15 7.12 1sw5A1 TYR 49 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 1sw5A1 GLU 50 H 0.06 0.57 -0.18 -0.55 8.60 8.51 1sw5A1 GLU 50 HA -0.06 0.06 0.42 -0.75 4.29 3.96 1sw5A1 GLU 50 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 1sw5A1 GLU 50 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 1sw5A1 GLU 50 HG2 0.10 0.02 0.08 -0.04 2.34 2.50 1sw5A1 GLU 50 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 1sw5A1 ALA 51 H -0.05 0.46 -0.28 -0.55 8.40 7.98 1sw5A1 ALA 51 HA -0.04 0.03 0.45 -0.75 4.34 4.02 1sw5A1 ALA 51 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 1sw5A1 LEU 52 H -0.08 0.47 -0.33 -0.55 8.37 7.88 1sw5A1 LEU 52 HA -0.02 0.18 0.38 -0.75 4.35 4.14 1sw5A1 LEU 52 HB2 0.12 -0.03 -0.08 -0.04 1.64 1.61 1sw5A1 LEU 52 HB3 -0.14 0.16 0.07 -0.04 1.64 1.69 1sw5A1 LEU 52 HG -0.05 0.02 -0.28 -0.04 1.64 1.28 1sw5A1 LEU 52 HD13 0.08 0.01 -0.35 -0.04 0.93 0.63 1sw5A1 LEU 52 HD23 0.07 -0.03 -0.37 -0.04 0.89 0.52 1sw5A1 LYS 53 H -0.23 0.47 -0.08 -0.55 8.42 8.04 1sw5A1 LYS 53 HA -0.14 0.01 0.42 -0.75 4.32 3.87 1sw5A1 LYS 53 HB2 -0.13 0.09 0.17 -0.04 1.87 1.96 1sw5A1 LYS 53 HB3 -0.09 0.00 0.02 -0.04 1.79 1.69 1sw5A1 LYS 53 HG2 -0.20 0.02 0.06 -0.04 1.46 1.30 1sw5A1 LYS 53 HG3 -0.62 0.01 0.05 -0.04 1.46 0.86 1sw5A1 LYS 53 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1sw5A1 LYS 53 HD3 -0.13 -0.06 -0.10 -0.04 1.68 1.35 1sw5A1 LYS 53 HE2 -0.03 0.01 0.00 -0.04 2.99 2.94 1sw5A1 LYS 53 HE3 -0.00 0.04 0.00 -0.04 2.99 3.00 1sw5A1 ARG 54 H -0.07 0.35 -0.25 -0.55 8.46 7.94 1sw5A1 ARG 54 HA -0.03 0.09 0.53 -0.75 4.34 4.18 1sw5A1 ARG 54 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 1sw5A1 ARG 54 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1sw5A1 ARG 54 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 1sw5A1 ARG 54 HG3 -0.03 0.14 0.05 -0.04 1.67 1.79 1sw5A1 ARG 54 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1sw5A1 ARG 54 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1sw5A1 ASN 55 H -0.04 0.33 -0.52 -0.55 8.53 7.76 1sw5A1 ASN 55 HA -0.02 0.21 0.36 -0.75 4.76 4.56 1sw5A1 ASN 55 HB2 -0.02 -0.03 -0.10 -0.04 2.88 2.70 1sw5A1 ASN 55 HB3 -0.01 0.11 0.24 -0.04 2.79 3.08 1sw5A1 ASN 55 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1sw5A1 ASN 55 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 1sw5A1 ASP 56 H -0.02 0.21 -0.18 -0.55 8.40 7.85 1sw5A1 ASP 56 HA -0.01 0.10 0.64 -0.75 4.63 4.60 1sw5A1 ASP 56 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.72 1sw5A1 ASP 56 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 1sw5A1 ILE 57 H -0.02 0.31 -0.20 -0.55 8.25 7.79 1sw5A1 ILE 57 HA 0.00 0.17 0.34 -0.75 4.18 3.94 1sw5A1 ILE 57 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 1sw5A1 ILE 57 HG12 -0.02 -0.05 -0.41 -0.04 1.49 0.97 1sw5A1 ILE 57 HG13 0.04 0.00 -0.41 -0.04 1.21 0.80 1sw5A1 ILE 57 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1sw5A1 ILE 57 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1sw5A1 GLN 58 H 0.01 0.65 0.31 -0.55 8.47 8.89 1sw5A1 GLN 58 HA 0.00 0.16 0.89 -0.75 4.36 4.65 1sw5A1 GLN 58 HB2 -0.00 0.04 0.16 -0.04 2.15 2.30 1sw5A1 GLN 58 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1sw5A1 GLN 58 HG2 -0.00 0.09 0.09 -0.04 2.40 2.54 1sw5A1 GLN 58 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 1sw5A1 GLN 58 HE21 0.00 0.25 -0.23 -0.04 6.97 6.95 1sw5A1 GLN 58 HE22 -0.00 -0.02 -0.19 -0.04 7.69 7.43 1sw5A1 LEU 59 H 0.04 0.27 0.28 -0.55 8.37 8.42 1sw5A1 LEU 59 HA 0.04 0.21 0.59 -0.75 4.35 4.44 1sw5A1 LEU 59 HB2 -0.02 0.06 0.09 -0.04 1.64 1.72 1sw5A1 LEU 59 HB3 -0.02 0.11 -0.05 -0.04 1.64 1.65 1sw5A1 LEU 59 HG 0.01 -0.07 -0.04 -0.04 1.64 1.50 1sw5A1 LEU 59 HD13 -0.00 -0.02 -0.26 -0.04 0.93 0.61 1sw5A1 LEU 59 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.64 1sw5A1 TYR 60 H -0.04 0.59 0.32 -0.55 8.29 8.61 1sw5A1 TYR 60 HA -0.03 0.14 0.26 -0.75 4.56 4.18 1sw5A1 TYR 60 HB2 -0.03 0.00 -0.01 -0.04 3.06 2.98 1sw5A1 TYR 60 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.92 1sw5A1 TYR 60 HD2 -0.01 0.06 -0.29 -0.04 7.15 6.87 1sw5A1 TYR 60 HE2 0.09 0.00 -0.24 -0.04 6.85 6.66 1sw5A1 VAL 61 H 0.10 0.17 0.13 -0.55 8.24 8.09 1sw5A1 VAL 61 HA -0.24 0.34 1.04 -0.75 4.13 4.51 1sw5A1 VAL 61 HB -0.06 -0.09 0.15 -0.04 2.12 2.08 1sw5A1 VAL 61 HG13 -0.25 0.00 -0.16 -0.04 0.97 0.52 1sw5A1 VAL 61 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.81 1sw5A1 GLU 62 H -0.38 0.61 0.36 -0.55 8.60 8.65 1sw5A1 GLU 62 HA -0.11 0.08 0.73 -0.75 4.29 4.24 1sw5A1 GLU 62 HB2 -0.55 0.05 -0.10 -0.04 2.09 1.44 1sw5A1 GLU 62 HB3 -0.23 0.06 -0.03 -0.04 1.99 1.75 1sw5A1 GLU 62 HG2 0.01 0.08 -0.05 -0.04 2.34 2.33 1sw5A1 GLU 62 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1sw5A1 TYR 63 H 0.14 0.16 0.16 -0.55 8.29 8.20 1sw5A1 TYR 63 HA 0.03 0.42 0.76 -0.75 4.56 5.01 1sw5A1 TYR 63 HB2 0.25 -0.10 0.05 -0.04 3.06 3.23 1sw5A1 TYR 63 HB3 0.25 -0.08 -0.10 -0.04 2.98 3.02 1sw5A1 TYR 63 HD2 0.10 0.04 -0.12 -0.04 7.15 7.12 1sw5A1 TYR 63 HE2 0.23 -0.00 -0.09 -0.04 6.85 6.95 1sw5A1 THR 64 H 0.11 0.49 0.15 -0.55 8.28 8.48 1sw5A1 THR 64 HA 0.04 0.09 0.18 -0.75 4.39 3.95 1sw5A1 THR 64 HB 0.06 0.09 -0.11 -0.04 4.32 4.32 1sw5A1 THR 64 HG23 0.17 0.08 0.03 -0.04 1.22 1.46 1sw5A1 GLY 65 H -0.22 0.12 0.15 -0.55 8.43 7.94 1sw5A1 GLY 65 HA2 -0.18 0.08 0.44 -0.51 4.01 3.85 1sw5A1 GLY 65 HA3 -0.93 0.15 0.33 -0.51 4.01 3.05 1sw5A1 THR 66 H 0.24 0.07 -0.32 -0.55 8.28 7.71 1sw5A1 THR 66 HA 0.23 0.10 0.46 -0.75 4.39 4.43 1sw5A1 THR 66 HB 0.28 0.06 0.16 -0.04 4.32 4.77 1sw5A1 THR 66 HG23 0.18 0.00 -0.01 -0.04 1.22 1.36 1sw5A1 ALA 67 H 0.11 0.54 -0.02 -0.55 8.40 8.48 1sw5A1 ALA 67 HA -0.02 -0.04 0.48 -0.75 4.34 4.01 1sw5A1 ALA 67 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 1sw5A1 TYR 68 H 0.18 0.51 -0.17 -0.55 8.29 8.25 1sw5A1 TYR 68 HA 0.02 0.05 0.33 -0.75 4.56 4.21 1sw5A1 TYR 68 HB2 0.06 -0.00 0.08 -0.04 3.06 3.16 1sw5A1 TYR 68 HB3 0.10 0.06 0.18 -0.04 2.98 3.28 1sw5A1 TYR 68 HD2 0.17 0.00 -0.16 -0.04 7.15 7.12 1sw5A1 TYR 68 HE2 0.04 0.04 -0.26 -0.04 6.85 6.64 1sw5A1 ASN 69 H 0.21 0.42 -0.12 -0.55 8.53 8.49 1sw5A1 ASN 69 HA 0.17 0.21 0.28 -0.75 4.76 4.66 1sw5A1 ASN 69 HB2 0.17 -0.02 0.16 -0.04 2.88 3.15 1sw5A1 ASN 69 HB3 0.16 -0.01 -0.01 -0.04 2.79 2.88 1sw5A1 ASN 69 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.96 1sw5A1 ASN 69 HD22 0.12 -0.09 -0.03 -0.04 7.74 7.70 1sw5A1 VAL 70 H 0.07 0.45 0.02 -0.55 8.24 8.23 1sw5A1 VAL 70 HA 0.04 0.21 0.63 -0.75 4.13 4.25 1sw5A1 VAL 70 HB 0.07 0.07 0.12 -0.04 2.12 2.33 1sw5A1 VAL 70 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1sw5A1 VAL 70 HG23 0.09 -0.02 -0.01 -0.04 0.95 0.97 1sw5A1 ILE 71 H -0.03 0.18 0.12 -0.55 8.25 7.97 1sw5A1 ILE 71 HA -0.11 0.09 0.65 -0.75 4.18 4.05 1sw5A1 ILE 71 HB -0.22 0.10 0.22 -0.04 1.89 1.95 1sw5A1 ILE 71 HG12 -0.20 -0.01 -0.10 -0.04 1.49 1.15 1sw5A1 ILE 71 HG13 -0.07 -0.07 -0.05 -0.04 1.21 0.98 1sw5A1 ILE 71 HG23 -0.76 0.01 -0.12 -0.04 0.93 0.01 1sw5A1 ILE 71 HD13 -0.31 -0.02 -0.05 -0.04 0.88 0.46 1sw5A1 LEU 72 H -0.10 0.55 0.08 -0.55 8.37 8.35 1sw5A1 LEU 72 HA -0.09 0.13 0.49 -0.75 4.35 4.13 1sw5A1 LEU 72 HB2 -0.18 0.08 0.09 -0.04 1.64 1.59 1sw5A1 LEU 72 HB3 -0.15 -0.01 0.01 -0.04 1.64 1.45 1sw5A1 LEU 72 HG -0.12 -0.05 -0.07 -0.04 1.64 1.36 1sw5A1 LEU 72 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 1sw5A1 LEU 72 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.59 1sw5A1 ARG 73 H -0.07 -0.05 -0.55 -0.55 8.46 7.24 1sw5A1 ARG 73 HA -0.03 0.29 0.21 -0.75 4.34 4.06 1sw5A1 ARG 73 HB2 -0.04 0.12 -0.31 -0.04 1.90 1.63 1sw5A1 ARG 73 HB3 -0.02 -0.06 0.13 -0.04 1.80 1.80 1sw5A1 ARG 73 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.67 1sw5A1 ARG 73 HG3 -0.02 0.09 -0.43 -0.04 1.67 1.26 1sw5A1 ARG 73 HD2 0.01 -0.07 0.00 -0.04 3.22 3.12 1sw5A1 ARG 73 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1sw5A1 LYS 74 H -0.30 0.39 -0.07 -0.55 8.42 7.89 1sw5A1 LYS 74 HA -0.17 0.09 0.48 -0.75 4.32 3.96 1sw5A1 LYS 74 HB2 -1.49 -0.05 -0.05 -0.04 1.87 0.24 1sw5A1 LYS 74 HB3 -0.46 0.01 -0.01 -0.04 1.79 1.29 1sw5A1 LYS 74 HG2 -0.23 0.09 -0.12 -0.04 1.46 1.17 1sw5A1 LYS 74 HG3 -0.38 -0.04 -0.15 -0.04 1.46 0.85 1sw5A1 LYS 74 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 1sw5A1 LYS 74 HD3 -0.41 -0.08 -0.06 -0.04 1.68 1.10 1sw5A1 LYS 74 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1sw5A1 LYS 74 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.86 1sw5A1 GLN 75 H -0.07 0.07 0.13 -0.55 8.47 8.05 1sw5A1 GLN 75 HA 0.03 0.11 0.50 -0.75 4.36 4.25 1sw5A1 GLN 75 HB2 -0.02 -0.07 0.11 -0.04 2.15 2.14 1sw5A1 GLN 75 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 1sw5A1 GLN 75 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1sw5A1 GLN 75 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1sw5A1 GLN 75 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.91 1sw5A1 GLN 75 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1sw5A1 PRO 76 HA -0.14 0.03 0.39 -0.51 4.44 4.21 1sw5A1 PRO 76 HB2 -0.07 0.18 -0.03 -0.04 2.28 2.32 1sw5A1 PRO 76 HB3 0.32 -0.06 0.08 -0.04 2.02 2.33 1sw5A1 PRO 76 HG2 0.03 0.02 0.06 -0.04 2.03 2.09 1sw5A1 PRO 76 HG3 0.14 -0.01 0.07 -0.04 2.03 2.18 1sw5A1 PRO 76 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 1sw5A1 PRO 76 HD3 0.12 0.20 0.22 -0.04 3.65 4.15 1sw5A1 PRO 77 HA -0.25 0.10 0.60 -0.51 4.44 4.39 1sw5A1 PRO 77 HB2 -0.37 0.08 0.02 -0.04 2.28 1.97 1sw5A1 PRO 77 HB3 -0.29 0.00 0.09 -0.04 2.02 1.78 1sw5A1 PRO 77 HG2 -1.59 0.03 -0.35 -0.04 2.03 0.07 1sw5A1 PRO 77 HG3 -0.77 -0.09 -0.01 -0.04 2.03 1.13 1sw5A1 PRO 77 HD2 -2.37 0.05 0.12 -0.04 3.68 1.44 1sw5A1 PRO 77 HD3 -0.75 0.16 0.12 -0.04 3.65 3.14 1sw5A1 GLU 78 H -0.20 0.06 0.14 -0.55 8.60 8.06 1sw5A1 GLU 78 HA -0.15 0.14 0.43 -0.75 4.29 3.96 1sw5A1 GLU 78 HB2 -0.10 -0.07 0.12 -0.04 2.09 2.00 1sw5A1 GLU 78 HB3 -0.08 0.04 -0.02 -0.04 1.99 1.89 1sw5A1 GLU 78 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.22 1sw5A1 GLU 78 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.25 1sw5A1 LEU 79 H -0.17 0.02 0.05 -0.55 8.37 7.72 1sw5A1 LEU 79 HA -0.04 0.38 0.80 -0.75 4.35 4.74 1sw5A1 LEU 79 HB2 -0.04 -0.13 0.04 -0.04 1.64 1.47 1sw5A1 LEU 79 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.63 1sw5A1 LEU 79 HG -0.06 -0.12 -0.27 -0.04 1.64 1.14 1sw5A1 LEU 79 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 1sw5A1 LEU 79 HD23 -0.05 0.13 -0.00 -0.04 0.89 0.93 1sw5A1 TRP 80 H 0.27 0.83 0.18 -0.55 7.97 8.70 1sw5A1 TRP 80 HA -0.05 0.05 0.55 -0.75 4.62 4.41 1sw5A1 TRP 80 HB2 -0.02 0.08 -0.06 -0.04 3.23 3.20 1sw5A1 TRP 80 HB3 -0.07 -0.16 -0.13 -0.04 3.23 2.83 1sw5A1 TRP 80 HD1 0.01 0.21 -0.52 -0.04 7.22 6.88 1sw5A1 TRP 80 HE1 0.02 0.11 -0.08 -0.04 10.20 10.21 1sw5A1 TRP 80 HE3 -0.26 -0.08 -0.03 -0.04 7.59 7.18 1sw5A1 TRP 80 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.47 1sw5A1 TRP 80 HZ3 -0.65 -0.04 -0.02 -0.04 7.13 6.38 1sw5A1 TRP 80 HH2 0.05 0.04 -0.03 -0.04 7.19 7.21 1sw5A1 ASP 81 H 0.10 0.21 0.17 -0.55 8.40 8.33 1sw5A1 ASP 81 HA -0.03 0.19 0.88 -0.75 4.63 4.91 1sw5A1 ASP 81 HB2 -0.16 0.18 -0.05 -0.04 2.71 2.64 1sw5A1 ASP 81 HB3 -0.22 -0.04 0.17 -0.04 2.70 2.57 1sw5A1 GLN 82 H -0.03 0.27 0.14 -0.55 8.47 8.30 1sw5A1 GLN 82 HA 0.03 0.03 0.37 -0.75 4.36 4.03 1sw5A1 GLN 82 HB2 0.00 0.07 0.15 -0.04 2.15 2.33 1sw5A1 GLN 82 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1sw5A1 GLN 82 HG2 -0.00 0.02 -0.16 -0.04 2.40 2.21 1sw5A1 GLN 82 HG3 0.02 -0.11 0.02 -0.04 2.39 2.28 1sw5A1 GLN 82 HE21 -0.01 0.07 -0.05 -0.04 6.97 6.95 1sw5A1 GLN 82 HE22 -0.01 -0.09 -0.05 -0.04 7.69 7.50 1sw5A1 GLN 83 H -0.10 0.15 -0.07 -0.55 8.47 7.90 1sw5A1 GLN 83 HA 0.07 0.09 0.48 -0.75 4.36 4.25 1sw5A1 GLN 83 HB2 -0.03 0.05 0.08 -0.04 2.15 2.20 1sw5A1 GLN 83 HB3 -0.14 -0.00 0.07 -0.04 2.02 1.91 1sw5A1 GLN 83 HG2 0.07 0.07 -0.04 -0.04 2.40 2.47 1sw5A1 GLN 83 HG3 0.20 0.02 -0.32 -0.04 2.39 2.25 1sw5A1 GLN 83 HE21 0.18 0.04 -0.01 -0.04 6.97 7.14 1sw5A1 GLN 83 HE22 0.17 0.04 -0.05 -0.04 7.69 7.81 1sw5A1 TYR 84 H -0.13 0.10 -0.23 -0.55 8.29 7.48 1sw5A1 TYR 84 HA 0.06 0.10 0.33 -0.75 4.56 4.29 1sw5A1 TYR 84 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 1sw5A1 TYR 84 HB3 0.01 0.07 0.05 -0.04 2.98 3.06 1sw5A1 TYR 84 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1sw5A1 TYR 84 HE2 0.00 0.05 -0.02 -0.04 6.85 6.84 1sw5A1 ILE 85 H 0.13 0.43 -0.17 -0.55 8.25 8.09 1sw5A1 ILE 85 HA 0.07 0.11 0.42 -0.75 4.18 4.03 1sw5A1 ILE 85 HB 0.07 0.01 0.11 -0.04 1.89 2.04 1sw5A1 ILE 85 HG12 0.12 0.11 0.06 -0.04 1.49 1.74 1sw5A1 ILE 85 HG13 0.26 -0.02 0.00 -0.04 1.21 1.41 1sw5A1 ILE 85 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1sw5A1 ILE 85 HD13 -0.46 0.02 -0.05 -0.04 0.88 0.35 1sw5A1 PHE 86 H 0.22 0.52 -0.08 -0.55 8.34 8.45 1sw5A1 PHE 86 HA 0.03 -0.06 0.35 -0.75 4.62 4.19 1sw5A1 PHE 86 HB2 0.01 -0.06 0.13 -0.04 3.15 3.19 1sw5A1 PHE 86 HB3 0.03 0.13 0.19 -0.04 3.06 3.36 1sw5A1 PHE 86 HD2 0.01 -0.01 -0.12 -0.04 7.28 7.11 1sw5A1 PHE 86 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.27 1sw5A1 PHE 86 HZ -0.00 0.08 -0.08 -0.04 7.32 7.27 1sw5A1 ASP 87 H 0.24 0.58 -0.17 -0.55 8.40 8.50 1sw5A1 ASP 87 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1sw5A1 ASP 87 HB2 0.21 0.03 0.11 -0.04 2.71 3.02 1sw5A1 ASP 87 HB3 0.14 0.08 0.14 -0.04 2.70 3.02 1sw5A1 GLU 88 H 0.09 0.60 -0.08 -0.55 8.60 8.66 1sw5A1 GLU 88 HA 0.03 0.04 0.42 -0.75 4.29 4.02 1sw5A1 GLU 88 HB2 0.22 0.04 0.16 -0.04 2.09 2.48 1sw5A1 GLU 88 HB3 0.15 -0.02 0.04 -0.04 1.99 2.12 1sw5A1 GLU 88 HG2 0.06 -0.02 0.04 -0.04 2.34 2.37 1sw5A1 GLU 88 HG3 0.09 0.08 0.12 -0.04 2.34 2.58 1sw5A1 VAL 89 H -0.00 0.52 -0.22 -0.55 8.24 7.98 1sw5A1 VAL 89 HA -0.01 0.04 0.44 -0.75 4.13 3.84 1sw5A1 VAL 89 HB -0.14 0.11 0.15 -0.04 2.12 2.21 1sw5A1 VAL 89 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.61 1sw5A1 VAL 89 HG23 0.12 0.02 -0.01 -0.04 0.95 1.04 1sw5A1 LYS 90 H -0.35 0.66 0.02 -0.55 8.42 8.19 1sw5A1 LYS 90 HA -0.20 -0.03 0.42 -0.75 4.32 3.76 1sw5A1 LYS 90 HB2 -0.71 -0.02 0.12 -0.04 1.87 1.23 1sw5A1 LYS 90 HB3 -0.24 0.08 0.17 -0.04 1.79 1.76 1sw5A1 LYS 90 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.27 1sw5A1 LYS 90 HG3 -0.11 -0.10 0.07 -0.04 1.46 1.28 1sw5A1 LYS 90 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.68 1sw5A1 LYS 90 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1sw5A1 LYS 90 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 1sw5A1 LYS 90 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1sw5A1 LYS 91 H -0.08 0.62 -0.10 -0.55 8.42 8.31 1sw5A1 LYS 91 HA -0.03 0.04 0.43 -0.75 4.32 4.01 1sw5A1 LYS 91 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 1sw5A1 LYS 91 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1sw5A1 LYS 91 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.42 1sw5A1 LYS 91 HG3 -0.01 0.04 0.09 -0.04 1.46 1.54 1sw5A1 LYS 91 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1sw5A1 LYS 91 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1sw5A1 LYS 91 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1sw5A1 LYS 91 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1sw5A1 GLY 92 H -0.04 0.49 -0.24 -0.55 8.43 8.10 1sw5A1 GLY 92 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1sw5A1 GLY 92 HA3 -0.04 0.10 0.34 -0.51 4.01 3.91 1sw5A1 LEU 93 H -0.04 0.66 -0.08 -0.55 8.37 8.37 1sw5A1 LEU 93 HA 0.05 0.01 0.46 -0.75 4.35 4.11 1sw5A1 LEU 93 HB2 -0.01 0.15 0.04 -0.04 1.64 1.78 1sw5A1 LEU 93 HB3 0.09 -0.09 -0.06 -0.04 1.64 1.54 1sw5A1 LEU 93 HG -0.05 0.17 0.02 -0.04 1.64 1.75 1sw5A1 LEU 93 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.67 1sw5A1 LEU 93 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 1sw5A1 LEU 94 H -0.01 0.42 -0.21 -0.55 8.37 8.03 1sw5A1 LEU 94 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 1sw5A1 LEU 94 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1sw5A1 LEU 94 HB3 -0.01 0.08 0.15 -0.04 1.64 1.81 1sw5A1 LEU 94 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 1sw5A1 LEU 94 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1sw5A1 LEU 94 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1sw5A1 GLU 95 H -0.00 0.56 -0.07 -0.55 8.60 8.54 1sw5A1 GLU 95 HA 0.00 0.02 0.36 -0.75 4.29 3.91 1sw5A1 GLU 95 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 1sw5A1 GLU 95 HB3 -0.01 0.05 0.16 -0.04 1.99 2.16 1sw5A1 GLU 95 HG2 -0.00 0.05 -0.34 -0.04 2.34 2.01 1sw5A1 GLU 95 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1sw5A1 ALA 96 H 0.02 0.42 -0.17 -0.55 8.40 8.12 1sw5A1 ALA 96 HA 0.02 0.08 0.42 -0.75 4.34 4.10 1sw5A1 ALA 96 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 1sw5A1 ASP 97 H 0.05 0.34 -0.03 -0.55 8.40 8.21 1sw5A1 ASP 97 HA 0.02 0.19 0.82 -0.75 4.63 4.91 1sw5A1 ASP 97 HB2 0.14 -0.00 0.07 -0.04 2.71 2.87 1sw5A1 ASP 97 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 1sw5A1 GLY 98 H 0.02 0.40 0.04 -0.55 8.43 8.34 1sw5A1 GLY 98 HA2 0.01 0.14 0.39 -0.51 4.01 4.04 1sw5A1 GLY 98 HA3 0.00 0.00 0.56 -0.51 4.01 4.07 1sw5A1 VAL 99 H 0.04 0.21 -0.32 -0.55 8.24 7.61 1sw5A1 VAL 99 HA 0.00 0.13 0.40 -0.75 4.13 3.90 1sw5A1 VAL 99 HB 0.13 -0.01 -0.06 -0.04 2.12 2.15 1sw5A1 VAL 99 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.72 1sw5A1 VAL 99 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 1sw5A1 VAL 100 H -0.00 0.51 0.23 -0.55 8.24 8.43 1sw5A1 VAL 100 HA -0.01 0.13 0.69 -0.75 4.13 4.19 1sw5A1 VAL 100 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1sw5A1 VAL 100 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.60 1sw5A1 VAL 100 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1sw5A1 VAL 101 H -0.02 0.20 0.09 -0.55 8.24 7.96 1sw5A1 VAL 101 HA -0.03 0.13 0.87 -0.75 4.13 4.35 1sw5A1 VAL 101 HB -0.01 0.03 0.14 -0.04 2.12 2.23 1sw5A1 VAL 101 HG13 0.13 -0.02 -0.23 -0.04 0.97 0.81 1sw5A1 VAL 101 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 1sw5A1 ALA 102 H -0.02 0.55 0.23 -0.55 8.40 8.62 1sw5A1 ALA 102 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1sw5A1 ALA 102 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.34 1sw5A1 ALA 103 H 0.01 0.22 0.04 -0.55 8.40 8.12 1sw5A1 ALA 103 HA 0.03 0.14 0.58 -0.75 4.34 4.34 1sw5A1 ALA 103 HB3 0.01 0.04 -0.27 -0.04 1.41 1.15 1sw5A1 LYS 104 H -0.00 0.23 0.13 -0.55 8.42 8.23 1sw5A1 LYS 104 HA -0.01 0.16 0.91 -0.75 4.32 4.62 1sw5A1 LYS 104 HB2 -0.08 0.02 0.11 -0.04 1.87 1.88 1sw5A1 LYS 104 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.67 1sw5A1 LYS 104 HG2 -0.07 0.00 -0.02 -0.04 1.46 1.33 1sw5A1 LYS 104 HG3 -0.13 0.06 0.04 -0.04 1.46 1.38 1sw5A1 LYS 104 HD2 -0.79 0.05 -0.02 -0.04 1.69 0.89 1sw5A1 LYS 104 HD3 -0.27 0.03 -0.00 -0.04 1.68 1.40 1sw5A1 LYS 104 HE2 -0.19 -0.05 -0.02 -0.04 2.99 2.69 1sw5A1 LYS 104 HE3 -0.33 -0.02 -0.03 -0.04 2.99 2.57 1sw5A1 LEU 105 H -0.10 0.57 0.24 -0.55 8.37 8.53 1sw5A1 LEU 105 HA 0.03 0.28 0.41 -0.75 4.35 4.32 1sw5A1 LEU 105 HB2 -0.17 -0.08 0.10 -0.04 1.64 1.45 1sw5A1 LEU 105 HB3 0.15 0.02 0.03 -0.04 1.64 1.81 1sw5A1 LEU 105 HG -0.05 -0.04 -0.19 -0.04 1.64 1.33 1sw5A1 LEU 105 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1sw5A1 LEU 105 HD23 0.05 0.05 -0.11 -0.04 0.89 0.84 1sw5A1 GLY 106 H -0.06 0.04 0.04 -0.55 8.43 7.90 1sw5A1 GLY 106 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1sw5A1 GLY 106 HA3 0.09 0.24 0.75 -0.51 4.01 4.58 1sw5A1 PHE 107 H -0.10 0.02 0.13 -0.55 8.34 7.84 1sw5A1 PHE 107 HA 0.05 0.13 0.91 -0.75 4.62 4.95 1sw5A1 PHE 107 HB2 0.05 -0.08 -0.10 -0.04 3.15 2.98 1sw5A1 PHE 107 HB3 0.03 0.24 -0.53 -0.04 3.06 2.76 1sw5A1 PHE 107 HD2 0.06 0.15 -0.36 -0.04 7.28 7.09 1sw5A1 PHE 107 HE2 0.13 0.01 -0.13 -0.04 7.38 7.34 1sw5A1 PHE 107 HZ 0.12 0.00 -0.10 -0.04 7.32 7.30 1sw5A1 ARG 108 H 0.28 0.24 0.20 -0.55 8.46 8.63 1sw5A1 ARG 108 HA 0.11 0.27 0.82 -0.75 4.34 4.79 1sw5A1 ARG 108 HB2 0.13 0.04 0.08 -0.04 1.90 2.11 1sw5A1 ARG 108 HB3 0.15 -0.07 -0.09 -0.04 1.80 1.75 1sw5A1 ARG 108 HG2 0.08 -0.13 -0.26 -0.04 1.67 1.31 1sw5A1 ARG 108 HG3 0.06 0.05 -0.32 -0.04 1.67 1.41 1sw5A1 ARG 108 HD2 0.04 0.04 -0.05 -0.04 3.22 3.20 1sw5A1 ARG 108 HD3 0.06 0.07 -0.04 -0.04 3.22 3.27 1sw5A1 ASP 109 H 0.24 0.57 0.09 -0.55 8.40 8.75 1sw5A1 ASP 109 HA 0.17 0.05 0.80 -0.75 4.63 4.90 1sw5A1 ASP 109 HB2 0.35 0.03 -0.03 -0.04 2.71 3.03 1sw5A1 ASP 109 HB3 -0.19 0.04 0.17 -0.04 2.70 2.68 1sw5A1 ASP 110 H 0.14 0.18 -0.14 -0.55 8.40 8.03 1sw5A1 ASP 110 HA 0.16 0.14 0.63 -0.75 4.63 4.81 1sw5A1 ASP 110 HB2 0.10 -0.03 -0.11 -0.04 2.71 2.63 1sw5A1 ASP 110 HB3 0.14 0.33 -0.04 -0.04 2.70 3.08 1sw5A1 TYR 111 H 0.06 0.18 0.12 -0.55 8.29 8.10 1sw5A1 TYR 111 HA -0.45 0.08 0.71 -0.75 4.56 4.15 1sw5A1 TYR 111 HB2 -0.20 -0.04 0.13 -0.04 3.06 2.92 1sw5A1 TYR 111 HB3 -0.10 0.06 0.10 -0.04 2.98 3.00 1sw5A1 TYR 111 HD2 -0.84 -0.01 -0.08 -0.04 7.15 6.18 1sw5A1 TYR 111 HE2 -0.77 -0.02 -0.08 -0.04 6.85 5.94 1sw5A1 ALA 112 H -0.37 0.74 0.33 -0.55 8.40 8.56 1sw5A1 ALA 112 HA -0.06 0.14 0.74 -0.75 4.34 4.41 1sw5A1 ALA 112 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 1sw5A1 LEU 113 H -0.03 0.15 0.17 -0.55 8.37 8.11 1sw5A1 LEU 113 HA -0.16 0.27 0.89 -0.75 4.35 4.59 1sw5A1 LEU 113 HB2 0.04 -0.07 0.07 -0.04 1.64 1.63 1sw5A1 LEU 113 HB3 0.05 0.09 -0.05 -0.04 1.64 1.69 1sw5A1 LEU 113 HG 0.10 -0.07 -0.08 -0.04 1.64 1.55 1sw5A1 LEU 113 HD13 0.25 0.01 -0.09 -0.04 0.93 1.06 1sw5A1 LEU 113 HD23 0.21 0.02 -0.19 -0.04 0.89 0.89 1sw5A1 ALA 114 H -0.19 0.66 0.32 -0.55 8.40 8.64 1sw5A1 ALA 114 HA -0.04 0.28 0.95 -0.75 4.34 4.77 1sw5A1 ALA 114 HB3 -0.12 -0.02 -0.18 -0.04 1.41 1.05 1sw5A1 VAL 115 H -0.00 0.54 0.26 -0.55 8.24 8.49 1sw5A1 VAL 115 HA -0.15 0.30 0.82 -0.75 4.13 4.34 1sw5A1 VAL 115 HB -0.08 0.03 0.18 -0.04 2.12 2.21 1sw5A1 VAL 115 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.73 1sw5A1 VAL 115 HG23 0.23 0.02 -0.14 -0.04 0.95 1.02 1sw5A1 ARG 116 H -0.09 0.25 0.18 -0.55 8.46 8.26 1sw5A1 ARG 116 HA 0.03 0.19 0.74 -0.75 4.34 4.55 1sw5A1 ARG 116 HB2 0.04 -0.05 0.19 -0.04 1.90 2.04 1sw5A1 ARG 116 HB3 0.06 -0.04 0.13 -0.04 1.80 1.91 1sw5A1 ARG 116 HG2 -0.00 0.07 0.01 -0.04 1.67 1.71 1sw5A1 ARG 116 HG3 -0.08 -0.01 0.07 -0.04 1.67 1.61 1sw5A1 ARG 116 HD2 0.01 -0.05 0.08 -0.04 3.22 3.23 1sw5A1 ARG 116 HD3 -0.04 0.30 0.10 -0.04 3.22 3.54 1sw5A1 ALA 117 H 0.07 0.77 0.41 -0.55 8.40 9.10 1sw5A1 ALA 117 HA 0.07 0.03 0.26 -0.75 4.34 3.94 1sw5A1 ALA 117 HB3 0.04 0.03 -0.10 -0.04 1.41 1.33 1sw5A1 ASP 118 H 0.07 0.19 -0.01 -0.55 8.40 8.10 1sw5A1 ASP 118 HA 0.02 0.08 0.40 -0.75 4.63 4.37 1sw5A1 ASP 118 HB2 0.07 -0.01 0.11 -0.04 2.71 2.83 1sw5A1 ASP 118 HB3 0.04 0.05 -0.00 -0.04 2.70 2.75 1sw5A1 TRP 119 H 0.23 0.09 -0.29 -0.55 7.97 7.45 1sw5A1 TRP 119 HA -0.08 0.07 0.36 -0.75 4.62 4.22 1sw5A1 TRP 119 HB2 -0.07 0.01 0.08 -0.04 3.23 3.21 1sw5A1 TRP 119 HB3 -0.08 0.06 0.09 -0.04 3.23 3.27 1sw5A1 TRP 119 HD1 -0.10 0.01 0.00 -0.04 7.22 7.09 1sw5A1 TRP 119 HE1 -0.22 0.03 -0.03 -0.04 10.20 9.94 1sw5A1 TRP 119 HE3 -0.10 0.03 -0.21 -0.04 7.59 7.27 1sw5A1 TRP 119 HZ2 -0.66 0.03 -0.06 -0.04 7.44 6.71 1sw5A1 TRP 119 HZ3 -0.09 -0.05 -0.13 -0.04 7.13 6.82 1sw5A1 TRP 119 HH2 -0.17 -0.02 -0.10 -0.04 7.19 6.86 1sw5A1 ALA 120 H 0.27 0.48 -0.11 -0.55 8.40 8.50 1sw5A1 ALA 120 HA -0.29 -0.03 0.47 -0.75 4.34 3.73 1sw5A1 ALA 120 HB3 0.10 0.08 0.05 -0.04 1.41 1.60 1sw5A1 GLU 121 H -0.04 0.73 -0.08 -0.55 8.60 8.67 1sw5A1 GLU 121 HA -0.07 -0.01 0.41 -0.75 4.29 3.86 1sw5A1 GLU 121 HB2 -0.03 0.13 0.19 -0.04 2.09 2.33 1sw5A1 GLU 121 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.86 1sw5A1 GLU 121 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1sw5A1 GLU 121 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1sw5A1 GLU 122 H -0.17 0.50 -0.09 -0.55 8.60 8.29 1sw5A1 GLU 122 HA -0.13 0.00 0.41 -0.75 4.29 3.82 1sw5A1 GLU 122 HB2 -0.32 0.11 0.13 -0.04 2.09 1.97 1sw5A1 GLU 122 HB3 -0.19 -0.04 0.01 -0.04 1.99 1.73 1sw5A1 GLU 122 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 1sw5A1 GLU 122 HG3 -0.08 0.02 0.08 -0.04 2.34 2.32 1sw5A1 ASN 123 H -0.50 0.33 -0.37 -0.55 8.53 7.44 1sw5A1 ASN 123 HA -0.26 0.19 0.81 -0.75 4.76 4.75 1sw5A1 ASN 123 HB2 -1.43 0.05 0.08 -0.04 2.88 1.55 1sw5A1 ASN 123 HB3 -0.87 -0.05 0.12 -0.04 2.79 1.95 1sw5A1 ASN 123 HD21 -0.83 -0.07 -0.04 -0.04 7.03 6.05 1sw5A1 ASN 123 HD22 -1.87 0.43 0.07 -0.04 7.74 6.33 1sw5A1 GLY 124 H -0.19 0.33 -0.23 -0.55 8.43 7.78 1sw5A1 GLY 124 HA2 -0.07 0.03 0.27 -0.51 4.01 3.72 1sw5A1 GLY 124 HA3 -0.05 0.01 0.40 -0.51 4.01 3.86 1sw5A1 VAL 125 H -0.20 0.48 -0.05 -0.55 8.24 7.92 1sw5A1 VAL 125 HA 0.02 0.03 0.53 -0.75 4.13 3.96 1sw5A1 VAL 125 HB -0.11 -0.04 0.07 -0.04 2.12 2.01 1sw5A1 VAL 125 HG13 0.21 -0.04 -0.26 -0.04 0.97 0.84 1sw5A1 VAL 125 HG23 -0.22 0.03 -0.18 -0.04 0.95 0.54 1sw5A1 GLU 126 H 0.05 -0.02 0.26 -0.55 8.60 8.35 1sw5A1 GLU 126 HA 0.04 0.25 0.90 -0.75 4.29 4.73 1sw5A1 GLU 126 HB2 0.04 -0.04 -0.00 -0.04 2.09 2.04 1sw5A1 GLU 126 HB3 0.03 -0.04 0.07 -0.04 1.99 2.02 1sw5A1 GLU 126 HG2 0.01 0.06 -0.25 -0.04 2.34 2.12 1sw5A1 GLU 126 HG3 0.01 0.14 -0.39 -0.04 2.34 2.06 1sw5A1 LYS 127 H 0.07 0.09 0.26 -0.55 8.42 8.28 1sw5A1 LYS 127 HA 0.07 0.09 0.99 -0.75 4.32 4.71 1sw5A1 LYS 127 HB2 0.10 -0.08 0.24 -0.04 1.87 2.09 1sw5A1 LYS 127 HB3 0.07 0.09 0.01 -0.04 1.79 1.93 1sw5A1 LYS 127 HG2 0.07 -0.01 0.09 -0.04 1.46 1.58 1sw5A1 LYS 127 HG3 0.10 -0.17 -0.04 -0.04 1.46 1.31 1sw5A1 LYS 127 HD2 0.09 -0.01 0.02 -0.04 1.69 1.74 1sw5A1 LYS 127 HD3 0.06 0.06 -0.01 -0.04 1.68 1.74 1sw5A1 LYS 127 HE2 0.06 0.06 0.00 -0.04 2.99 3.07 1sw5A1 LYS 127 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1sw5A1 ILE 128 H 0.04 0.59 0.32 -0.55 8.25 8.65 1sw5A1 ILE 128 HA 0.01 0.11 0.28 -0.75 4.18 3.83 1sw5A1 ILE 128 HB -0.57 -0.12 0.18 -0.04 1.89 1.34 1sw5A1 ILE 128 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 1sw5A1 ILE 128 HG13 -0.00 0.14 -0.12 -0.04 1.21 1.19 1sw5A1 ILE 128 HG23 -0.55 0.03 -0.10 -0.04 0.93 0.27 1sw5A1 ILE 128 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1sw5A1 SER 129 H 0.13 0.02 -0.10 -0.55 8.46 7.97 1sw5A1 SER 129 HA 0.29 0.17 0.43 -0.75 4.49 4.62 1sw5A1 SER 129 HB2 0.19 0.11 0.06 -0.04 3.95 4.26 1sw5A1 SER 129 HB3 0.35 0.04 0.09 -0.04 3.93 4.36 1sw5A1 ASP 130 H 0.10 0.13 -0.35 -0.55 8.40 7.73 1sw5A1 ASP 130 HA 0.08 0.13 0.55 -0.75 4.63 4.63 1sw5A1 ASP 130 HB2 0.12 0.06 0.10 -0.04 2.71 2.95 1sw5A1 ASP 130 HB3 0.13 0.13 0.09 -0.04 2.70 3.01 1sw5A1 LEU 131 H 0.08 0.44 -0.36 -0.55 8.37 7.99 1sw5A1 LEU 131 HA 0.30 0.11 0.55 -0.75 4.35 4.55 1sw5A1 LEU 131 HB2 -0.24 0.14 -0.01 -0.04 1.64 1.48 1sw5A1 LEU 131 HB3 -0.13 -0.05 -0.05 -0.04 1.64 1.37 1sw5A1 LEU 131 HG 0.13 0.02 -0.01 -0.04 1.64 1.74 1sw5A1 LEU 131 HD13 0.27 -0.02 -0.10 -0.04 0.93 1.04 1sw5A1 LEU 131 HD23 0.29 0.00 -0.15 -0.04 0.89 0.99 1sw5A1 ALA 132 H -0.07 0.36 -0.27 -0.55 8.40 7.86 1sw5A1 ALA 132 HA -0.65 0.02 0.28 -0.75 4.34 3.24 1sw5A1 ALA 132 HB3 0.12 0.04 0.08 -0.04 1.41 1.61 1sw5A1 GLU 133 H -0.18 0.19 -0.28 -0.55 8.60 7.78 1sw5A1 GLU 133 HA -0.22 0.06 0.34 -0.75 4.29 3.71 1sw5A1 GLU 133 HB2 -1.20 0.06 -0.10 -0.04 2.09 0.80 1sw5A1 GLU 133 HB3 -0.43 -0.00 0.07 -0.04 1.99 1.58 1sw5A1 GLU 133 HG2 -0.18 -0.02 0.04 -0.04 2.34 2.13 1sw5A1 GLU 133 HG3 -0.19 -0.05 0.04 -0.04 2.34 2.11 1sw5A1 PHE 134 H -0.09 0.30 -0.41 -0.55 8.34 7.59 1sw5A1 PHE 134 HA 0.05 0.19 0.81 -0.75 4.62 4.92 1sw5A1 PHE 134 HB2 0.24 0.02 0.02 -0.04 3.15 3.39 1sw5A1 PHE 134 HB3 0.30 -0.05 0.06 -0.04 3.06 3.34 1sw5A1 PHE 134 HD2 0.16 0.02 0.00 -0.04 7.28 7.42 1sw5A1 PHE 134 HE2 -0.05 0.04 -0.01 -0.04 7.38 7.32 1sw5A1 PHE 134 HZ -0.12 0.07 0.02 -0.04 7.32 7.26 1sw5A1 ALA 135 H -0.18 0.43 -0.14 -0.55 8.40 7.96 1sw5A1 ALA 135 HA -0.07 -0.06 0.14 -0.75 4.34 3.59 1sw5A1 ALA 135 HB3 -0.65 0.03 -0.08 -0.04 1.41 0.67 1sw5A1 ASP 136 H -0.03 0.19 -0.22 -0.55 8.40 7.79 1sw5A1 ASP 136 HA 0.03 0.11 0.47 -0.75 4.63 4.49 1sw5A1 ASP 136 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 1sw5A1 ASP 136 HB3 -0.01 0.02 0.07 -0.04 2.70 2.73 1sw5A1 GLN 137 H 0.09 0.53 -0.31 -0.55 8.47 8.24 1sw5A1 GLN 137 HA 0.06 0.18 0.91 -0.75 4.36 4.76 1sw5A1 GLN 137 HB2 0.19 0.13 0.08 -0.04 2.15 2.51 1sw5A1 GLN 137 HB3 0.11 -0.06 0.13 -0.04 2.02 2.16 1sw5A1 GLN 137 HG2 0.09 -0.02 0.01 -0.04 2.40 2.44 1sw5A1 GLN 137 HG3 0.08 -0.04 -0.24 -0.04 2.39 2.15 1sw5A1 GLN 137 HE21 0.24 -0.01 0.00 -0.04 6.97 7.16 1sw5A1 GLN 137 HE22 0.16 -0.02 0.01 -0.04 7.69 7.80 1sw5A1 LEU 138 H 0.12 0.32 -0.06 -0.55 8.37 8.21 1sw5A1 LEU 138 HA -0.06 0.18 0.80 -0.75 4.35 4.51 1sw5A1 LEU 138 HB2 0.30 -0.01 0.01 -0.04 1.64 1.90 1sw5A1 LEU 138 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.39 1sw5A1 LEU 138 HG 0.12 0.27 -0.20 -0.04 1.64 1.79 1sw5A1 LEU 138 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.72 1sw5A1 LEU 138 HD23 -0.38 0.02 -0.15 -0.04 0.89 0.34 1sw5A1 VAL 139 H -0.12 0.16 0.18 -0.55 8.24 7.91 1sw5A1 VAL 139 HA -0.00 0.22 0.91 -0.75 4.13 4.50 1sw5A1 VAL 139 HB -0.12 -0.12 0.14 -0.04 2.12 1.98 1sw5A1 VAL 139 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.74 1sw5A1 VAL 139 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1sw5A1 PHE 140 H -0.02 0.68 0.33 -0.55 8.34 8.78 1sw5A1 PHE 140 HA -0.44 0.14 0.88 -0.75 4.62 4.44 1sw5A1 PHE 140 HB2 -1.36 -0.01 0.02 -0.04 3.15 1.76 1sw5A1 PHE 140 HB3 -0.31 0.01 0.16 -0.04 3.06 2.89 1sw5A1 PHE 140 HD2 -0.54 -0.04 -0.24 -0.04 7.28 6.42 1sw5A1 PHE 140 HE2 0.05 -0.08 -0.19 -0.04 7.38 7.12 1sw5A1 PHE 140 HZ 0.09 -0.07 -0.12 -0.04 7.32 7.17 1sw5A1 GLY 141 H -0.84 0.72 0.39 -0.55 8.43 8.15 1sw5A1 GLY 141 HA2 -0.17 0.28 0.97 -0.51 4.01 4.58 1sw5A1 GLY 141 HA3 -0.32 -0.04 0.30 -0.51 4.01 3.44 1sw5A1 SER 142 H -0.06 0.65 0.29 -0.55 8.46 8.80 1sw5A1 SER 142 HA -0.06 0.05 0.94 -0.75 4.49 4.67 1sw5A1 SER 142 HB2 0.58 0.01 -0.36 -0.04 3.95 4.14 1sw5A1 SER 142 HB3 0.22 0.02 -0.10 -0.04 3.93 4.03 1sw5A1 ASP 143 H 0.01 0.06 0.20 -0.55 8.40 8.13 1sw5A1 ASP 143 HA 0.02 0.23 0.66 -0.75 4.63 4.79 1sw5A1 ASP 143 HB2 0.02 0.01 0.22 -0.04 2.71 2.93 1sw5A1 ASP 143 HB3 0.02 0.02 0.24 -0.04 2.70 2.95 1sw5A1 PRO 144 HA 0.06 0.16 0.40 -0.51 4.44 4.55 1sw5A1 PRO 144 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1sw5A1 PRO 144 HB3 0.03 0.11 0.08 -0.04 2.02 2.20 1sw5A1 PRO 144 HG2 0.02 0.06 0.07 -0.04 2.03 2.15 1sw5A1 PRO 144 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 1sw5A1 PRO 144 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1sw5A1 PRO 144 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1sw5A1 GLU 145 H 0.07 0.10 -0.14 -0.55 8.60 8.08 1sw5A1 GLU 145 HA 0.05 0.15 0.44 -0.75 4.29 4.17 1sw5A1 GLU 145 HB2 0.09 -0.04 0.03 -0.04 2.09 2.13 1sw5A1 GLU 145 HB3 0.06 0.06 0.02 -0.04 1.99 2.08 1sw5A1 GLU 145 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 1sw5A1 GLU 145 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1sw5A1 PHE 146 H 0.24 0.10 -0.22 -0.55 8.34 7.91 1sw5A1 PHE 146 HA 0.07 0.10 0.47 -0.75 4.62 4.50 1sw5A1 PHE 146 HB2 0.12 -0.05 0.09 -0.04 3.15 3.27 1sw5A1 PHE 146 HB3 0.12 0.09 0.07 -0.04 3.06 3.31 1sw5A1 PHE 146 HD2 0.23 0.04 -0.08 -0.04 7.28 7.43 1sw5A1 PHE 146 HE2 0.24 0.06 -0.07 -0.04 7.38 7.57 1sw5A1 PHE 146 HZ 0.11 0.04 -0.16 -0.04 7.32 7.27 1sw5A1 ALA 147 H 0.16 0.29 -0.30 -0.55 8.40 8.00 1sw5A1 ALA 147 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1sw5A1 ALA 147 HB3 0.10 0.02 -0.02 -0.04 1.41 1.47 1sw5A1 SER 148 H 0.02 0.15 -0.29 -0.55 8.46 7.79 1sw5A1 SER 148 HA -0.01 0.17 0.65 -0.75 4.49 4.54 1sw5A1 SER 148 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 1sw5A1 SER 148 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 1sw5A1 ARG 149 H -0.02 0.43 0.10 -0.55 8.46 8.41 1sw5A1 ARG 149 HA -0.01 0.12 0.31 -0.75 4.34 4.01 1sw5A1 ARG 149 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 1sw5A1 ARG 149 HB3 0.01 0.04 0.18 -0.04 1.80 1.99 1sw5A1 ARG 149 HG2 -0.05 0.05 0.06 -0.04 1.67 1.70 1sw5A1 ARG 149 HG3 -0.02 -0.26 -0.28 -0.04 1.67 1.06 1sw5A1 ARG 149 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 1sw5A1 ARG 149 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1sw5A1 PRO 150 HA -0.03 0.13 0.22 -0.51 4.44 4.24 1sw5A1 PRO 150 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 1sw5A1 PRO 150 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1sw5A1 PRO 150 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1sw5A1 PRO 150 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1sw5A1 PRO 150 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 1sw5A1 PRO 150 HD3 -0.00 0.13 0.23 -0.04 3.65 3.98 1sw5A1 ASP 151 H -0.00 0.05 -0.35 -0.55 8.40 7.55 1sw5A1 ASP 151 HA 0.03 0.25 0.80 -0.75 4.63 4.96 1sw5A1 ASP 151 HB2 0.14 0.05 0.18 -0.04 2.71 3.04 1sw5A1 ASP 151 HB3 0.10 0.04 0.01 -0.04 2.70 2.80 1sw5A1 GLY 152 H -0.15 0.49 -0.32 -0.55 8.43 7.90 1sw5A1 GLY 152 HA2 -0.48 0.11 0.80 -0.51 4.01 3.93 1sw5A1 GLY 152 HA3 -0.74 0.10 0.44 -0.51 4.01 3.30 1sw5A1 LEU 153 H -1.02 0.69 0.21 -0.55 8.37 7.71 1sw5A1 LEU 153 HA -0.24 -0.08 0.41 -0.75 4.35 3.68 1sw5A1 LEU 153 HB2 -0.18 -0.08 0.02 -0.04 1.64 1.35 1sw5A1 LEU 153 HB3 -0.17 0.23 0.15 -0.04 1.64 1.80 1sw5A1 LEU 153 HG -0.12 0.04 -0.16 -0.04 1.64 1.36 1sw5A1 LEU 153 HD13 -0.43 -0.04 -0.02 -0.04 0.93 0.40 1sw5A1 LEU 153 HD23 -0.12 0.00 -0.05 -0.04 0.89 0.68 1sw5A1 PRO 154 HA -0.07 0.03 0.45 -0.51 4.44 4.34 1sw5A1 PRO 154 HB2 -0.06 0.12 -0.07 -0.04 2.28 2.23 1sw5A1 PRO 154 HB3 -0.05 0.00 0.02 -0.04 2.02 1.95 1sw5A1 PRO 154 HG2 -0.07 0.16 -0.37 -0.04 2.03 1.71 1sw5A1 PRO 154 HG3 -0.06 0.07 -0.03 -0.04 2.03 1.96 1sw5A1 PRO 154 HD2 -0.20 0.04 -0.26 -0.04 3.68 3.21 1sw5A1 PRO 154 HD3 -0.17 0.19 -0.06 -0.04 3.65 3.57 1sw5A1 GLN 155 H -0.09 0.26 -0.40 -0.55 8.47 7.69 1sw5A1 GLN 155 HA -0.02 0.05 0.58 -0.75 4.36 4.21 1sw5A1 GLN 155 HB2 0.01 0.11 0.20 -0.04 2.15 2.42 1sw5A1 GLN 155 HB3 0.02 0.08 -0.03 -0.04 2.02 2.05 1sw5A1 GLN 155 HG2 0.13 0.08 0.11 -0.04 2.40 2.68 1sw5A1 GLN 155 HG3 0.08 -0.10 0.01 -0.04 2.39 2.34 1sw5A1 GLN 155 HE21 -0.01 -0.05 0.06 -0.04 6.97 6.94 1sw5A1 GLN 155 HE22 0.04 0.11 0.12 -0.04 7.69 7.92 1sw5A1 ILE 156 H -0.03 0.45 -0.10 -0.55 8.25 8.03 1sw5A1 ILE 156 HA 0.18 -0.06 0.38 -0.75 4.18 3.93 1sw5A1 ILE 156 HB -0.00 0.17 0.12 -0.04 1.89 2.13 1sw5A1 ILE 156 HG12 0.20 -0.13 -0.05 -0.04 1.49 1.47 1sw5A1 ILE 156 HG13 0.13 0.10 -0.08 -0.04 1.21 1.32 1sw5A1 ILE 156 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 1sw5A1 ILE 156 HD13 0.26 -0.02 -0.16 -0.04 0.88 0.92 1sw5A1 LYS 157 H -0.09 0.58 -0.19 -0.55 8.42 8.17 1sw5A1 LYS 157 HA -0.31 0.03 0.42 -0.75 4.32 3.70 1sw5A1 LYS 157 HB2 -0.08 0.09 0.14 -0.04 1.87 1.97 1sw5A1 LYS 157 HB3 -0.10 0.00 0.05 -0.04 1.79 1.71 1sw5A1 LYS 157 HG2 -0.08 0.09 0.15 -0.04 1.46 1.57 1sw5A1 LYS 157 HG3 -0.09 -0.06 0.03 -0.04 1.46 1.30 1sw5A1 LYS 157 HD2 -0.02 -0.11 -0.06 -0.04 1.69 1.46 1sw5A1 LYS 157 HD3 -0.06 0.01 -0.23 -0.04 1.68 1.36 1sw5A1 LYS 157 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1sw5A1 LYS 157 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1sw5A1 LYS 158 H -0.07 0.40 -0.27 -0.55 8.42 7.92 1sw5A1 LYS 158 HA -0.07 0.02 0.44 -0.75 4.32 3.96 1sw5A1 LYS 158 HB2 -0.05 0.06 0.14 -0.04 1.87 1.98 1sw5A1 LYS 158 HB3 -0.05 0.06 0.22 -0.04 1.79 1.98 1sw5A1 LYS 158 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.29 1sw5A1 LYS 158 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1sw5A1 LYS 158 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 1sw5A1 LYS 158 HD3 -0.03 0.05 0.01 -0.04 1.68 1.66 1sw5A1 LYS 158 HE2 -0.05 0.00 -0.12 -0.04 2.99 2.78 1sw5A1 LYS 158 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1sw5A1 VAL 159 H -0.08 0.65 0.01 -0.55 8.24 8.27 1sw5A1 VAL 159 HA -0.15 0.07 0.53 -0.75 4.13 3.83 1sw5A1 VAL 159 HB -0.17 -0.01 0.11 -0.04 2.12 2.01 1sw5A1 VAL 159 HG13 -0.51 -0.05 -0.19 -0.04 0.97 0.17 1sw5A1 VAL 159 HG23 -0.06 0.02 0.03 -0.04 0.95 0.90 1sw5A1 TYR 160 H -0.11 0.57 -0.12 -0.55 8.29 8.07 1sw5A1 TYR 160 HA -0.10 0.10 0.66 -0.75 4.56 4.46 1sw5A1 TYR 160 HB2 -0.67 0.20 0.02 -0.04 3.06 2.57 1sw5A1 TYR 160 HB3 -0.39 -0.06 -0.03 -0.04 2.98 2.46 1sw5A1 TYR 160 HD2 -0.02 0.14 0.00 -0.04 7.15 7.23 1sw5A1 TYR 160 HE2 0.06 -0.09 -0.01 -0.04 6.85 6.77 1sw5A1 GLY 161 H -0.19 0.43 -0.12 -0.55 8.43 8.00 1sw5A1 GLY 161 HA2 -0.09 0.11 0.33 -0.51 4.01 3.85 1sw5A1 GLY 161 HA3 -0.04 -0.00 0.27 -0.51 4.01 3.72 1sw5A1 PHE 162 H -0.49 0.18 0.03 -0.55 8.34 7.51 1sw5A1 PHE 162 HA -0.07 0.14 0.43 -0.75 4.62 4.37 1sw5A1 PHE 162 HB2 -0.15 0.01 0.13 -0.04 3.15 3.09 1sw5A1 PHE 162 HB3 -0.07 0.13 -0.03 -0.04 3.06 3.05 1sw5A1 PHE 162 HD2 -0.27 0.08 -0.44 -0.04 7.28 6.61 1sw5A1 PHE 162 HE2 -0.38 -0.04 -0.18 -0.04 7.38 6.74 1sw5A1 PHE 162 HZ -0.17 -0.07 -0.14 -0.04 7.32 6.90 1sw5A1 GLU 163 H 0.09 0.28 0.12 -0.55 8.60 8.55 1sw5A1 GLU 163 HA -0.01 0.09 0.62 -0.75 4.29 4.23 1sw5A1 GLU 163 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 1sw5A1 GLU 163 HB3 0.01 0.02 -0.07 -0.04 1.99 1.91 1sw5A1 GLU 163 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 1sw5A1 GLU 163 HG3 0.03 0.06 -0.12 -0.04 2.34 2.27 1sw5A1 PHE 164 H 0.17 0.06 0.03 -0.55 8.34 8.04 1sw5A1 PHE 164 HA 0.03 0.29 0.61 -0.75 4.62 4.80 1sw5A1 PHE 164 HB2 0.05 -0.05 -0.01 -0.04 3.15 3.10 1sw5A1 PHE 164 HB3 0.06 0.19 0.14 -0.04 3.06 3.41 1sw5A1 PHE 164 HD2 -0.05 0.07 -0.04 -0.04 7.28 7.21 1sw5A1 PHE 164 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.09 1sw5A1 PHE 164 HZ 0.22 -0.05 -0.15 -0.04 7.32 7.31 1sw5A1 LYS 165 H 0.20 0.48 0.34 -0.55 8.42 8.88 1sw5A1 LYS 165 HA 0.07 0.02 0.46 -0.75 4.32 4.11 1sw5A1 LYS 165 HB2 0.08 -0.06 -0.31 -0.04 1.87 1.54 1sw5A1 LYS 165 HB3 0.07 0.00 -0.14 -0.04 1.79 1.68 1sw5A1 LYS 165 HG2 0.04 -0.09 -0.13 -0.04 1.46 1.24 1sw5A1 LYS 165 HG3 0.04 0.11 0.07 -0.04 1.46 1.64 1sw5A1 LYS 165 HD2 0.04 0.01 -0.24 -0.04 1.69 1.46 1sw5A1 LYS 165 HD3 0.02 -0.07 -0.18 -0.04 1.68 1.41 1sw5A1 LYS 165 HE2 0.03 0.05 0.05 -0.04 2.99 3.07 1sw5A1 LYS 165 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1sw5A1 GLU 166 H 0.13 0.33 0.07 -0.55 8.60 8.58 1sw5A1 GLU 166 HA 0.06 0.18 0.78 -0.75 4.29 4.56 1sw5A1 GLU 166 HB2 0.02 -0.09 -0.04 -0.04 2.09 1.94 1sw5A1 GLU 166 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.91 1sw5A1 GLU 166 HG2 0.03 0.08 -0.12 -0.04 2.34 2.28 1sw5A1 GLU 166 HG3 0.03 -0.04 -0.49 -0.04 2.34 1.81 1sw5A1 VAL 167 H 0.06 0.27 0.11 -0.55 8.24 8.14 1sw5A1 VAL 167 HA 0.11 0.25 0.91 -0.75 4.13 4.65 1sw5A1 VAL 167 HB 0.08 -0.00 0.11 -0.04 2.12 2.26 1sw5A1 VAL 167 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.89 1sw5A1 VAL 167 HG23 0.11 0.00 -0.16 -0.04 0.95 0.87 1sw5A1 LYS 168 H 0.01 0.68 0.25 -0.55 8.42 8.81 1sw5A1 LYS 168 HA 0.00 0.13 0.89 -0.75 4.32 4.58 1sw5A1 LYS 168 HB2 -0.06 -0.05 0.06 -0.04 1.87 1.77 1sw5A1 LYS 168 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1sw5A1 LYS 168 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.31 1sw5A1 LYS 168 HG3 -0.03 -0.03 -0.13 -0.04 1.46 1.22 1sw5A1 LYS 168 HD2 -0.07 0.07 -0.11 -0.04 1.69 1.54 1sw5A1 LYS 168 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.49 1sw5A1 LYS 168 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 1sw5A1 LYS 168 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1sw5A1 GLN 169 H 0.01 0.16 0.17 -0.55 8.47 8.25 1sw5A1 GLN 169 HA 0.02 0.32 0.64 -0.75 4.36 4.59 1sw5A1 GLN 169 HB2 0.01 -0.02 0.12 -0.04 2.15 2.21 1sw5A1 GLN 169 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1sw5A1 GLN 169 HG2 0.03 0.04 0.02 -0.04 2.40 2.44 1sw5A1 GLN 169 HG3 0.02 0.00 0.03 -0.04 2.39 2.41 1sw5A1 GLN 169 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 1sw5A1 GLN 169 HE22 0.03 0.01 0.00 -0.04 7.69 7.68 1sw5A1 MET 170 H -0.01 0.58 0.15 -0.55 8.47 8.64 1sw5A1 MET 170 HA -0.02 0.05 0.41 -0.75 4.52 4.20 1sw5A1 MET 170 HB2 -0.06 -0.05 -0.02 -0.04 2.15 1.99 1sw5A1 MET 170 HB3 -0.06 0.19 -0.17 -0.04 2.03 1.96 1sw5A1 MET 170 HG2 -0.10 -0.02 -0.26 -0.04 2.63 2.21 1sw5A1 MET 170 HG3 -0.11 -0.03 -0.41 -0.04 2.56 1.97 1sw5A1 MET 170 HE3 -0.09 0.03 -0.24 -0.04 2.10 1.76 1sw5A1 GLU 171 H -0.02 0.14 0.12 -0.55 8.60 8.30 1sw5A1 GLU 171 HA -0.01 0.11 0.60 -0.75 4.29 4.24 1sw5A1 GLU 171 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.10 1sw5A1 GLU 171 HB3 -0.00 0.04 0.16 -0.04 1.99 2.14 1sw5A1 GLU 171 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.35 1sw5A1 GLU 171 HG3 -0.00 0.06 0.06 -0.04 2.34 2.42 1sw5A1 PRO 172 HA -0.06 0.11 0.37 -0.51 4.44 4.34 1sw5A1 PRO 172 HB2 0.02 0.05 0.03 -0.04 2.28 2.33 1sw5A1 PRO 172 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1sw5A1 PRO 172 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1sw5A1 PRO 172 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 1sw5A1 PRO 172 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1sw5A1 PRO 172 HD3 -0.00 0.10 0.31 -0.04 3.65 4.02 1sw5A1 THR 173 H -0.01 0.09 -0.38 -0.55 8.28 7.44 1sw5A1 THR 173 HA 0.02 0.09 0.21 -0.75 4.39 3.95 1sw5A1 THR 173 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1sw5A1 THR 173 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1sw5A1 LEU 174 H -0.03 0.20 -0.17 -0.55 8.37 7.83 1sw5A1 LEU 174 HA -0.03 0.21 0.88 -0.75 4.35 4.66 1sw5A1 LEU 174 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.58 1sw5A1 LEU 174 HB3 -0.05 0.02 0.12 -0.04 1.64 1.70 1sw5A1 LEU 174 HG -0.02 0.01 0.03 -0.04 1.64 1.62 1sw5A1 LEU 174 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1sw5A1 LEU 174 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1sw5A1 MET 175 H -0.06 0.36 -0.35 -0.55 8.47 7.87 1sw5A1 MET 175 HA -0.17 0.11 0.35 -0.75 4.52 4.06 1sw5A1 MET 175 HB2 -0.14 0.02 0.01 -0.04 2.15 2.00 1sw5A1 MET 175 HB3 -0.28 0.02 -0.05 -0.04 2.03 1.68 1sw5A1 MET 175 HG2 -0.37 0.01 -0.13 -0.04 2.63 2.09 1sw5A1 MET 175 HG3 -0.24 -0.00 -0.11 -0.04 2.56 2.17 1sw5A1 MET 175 HE3 -0.31 -0.01 0.04 -0.04 2.10 1.78 1sw5A1 TYR 176 H -0.02 0.19 -0.12 -0.55 8.29 7.80 1sw5A1 TYR 176 HA -0.35 0.13 0.49 -0.75 4.56 4.06 1sw5A1 TYR 176 HB2 -0.42 0.01 0.03 -0.04 3.06 2.64 1sw5A1 TYR 176 HB3 -1.26 0.08 -0.08 -0.04 2.98 1.68 1sw5A1 TYR 176 HD2 -0.11 0.08 -0.07 -0.04 7.15 7.01 1sw5A1 TYR 176 HE2 -0.02 0.01 -0.17 -0.04 6.85 6.63 1sw5A1 GLU 177 H -0.20 0.07 -0.36 -0.55 8.60 7.55 1sw5A1 GLU 177 HA -0.21 0.09 0.40 -0.75 4.29 3.82 1sw5A1 GLU 177 HB2 -0.07 0.17 0.03 -0.04 2.09 2.17 1sw5A1 GLU 177 HB3 -0.03 0.04 0.05 -0.04 1.99 2.00 1sw5A1 GLU 177 HG2 -0.09 -0.19 0.02 -0.04 2.34 2.04 1sw5A1 GLU 177 HG3 -0.02 0.03 0.08 -0.04 2.34 2.38 1sw5A1 ALA 178 H -0.16 0.27 -0.33 -0.55 8.40 7.63 1sw5A1 ALA 178 HA -0.10 0.05 0.31 -0.75 4.34 3.86 1sw5A1 ALA 178 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 1sw5A1 ILE 179 H -0.23 0.43 -0.20 -0.55 8.25 7.70 1sw5A1 ILE 179 HA -0.18 0.19 0.56 -0.75 4.18 4.00 1sw5A1 ILE 179 HB -0.28 -0.04 -0.11 -0.04 1.89 1.41 1sw5A1 ILE 179 HG12 -0.14 0.01 -0.14 -0.04 1.49 1.17 1sw5A1 ILE 179 HG13 -0.21 0.14 -0.17 -0.04 1.21 0.93 1sw5A1 ILE 179 HG23 -0.25 0.00 -0.05 -0.04 0.93 0.60 1sw5A1 ILE 179 HD13 -0.23 -0.04 -0.32 -0.04 0.88 0.26 1sw5A1 LYS 180 H -0.17 0.50 -0.17 -0.55 8.42 8.03 1sw5A1 LYS 180 HA 0.02 0.06 0.42 -0.75 4.32 4.06 1sw5A1 LYS 180 HB2 0.11 -0.01 0.11 -0.04 1.87 2.03 1sw5A1 LYS 180 HB3 0.01 0.01 0.14 -0.04 1.79 1.92 1sw5A1 LYS 180 HG2 0.29 -0.06 -0.00 -0.04 1.46 1.65 1sw5A1 LYS 180 HG3 0.10 0.01 -0.08 -0.04 1.46 1.45 1sw5A1 LYS 180 HD2 0.10 0.01 0.12 -0.04 1.69 1.87 1sw5A1 LYS 180 HD3 0.25 0.06 0.07 -0.04 1.68 2.02 1sw5A1 LYS 180 HE2 0.08 0.01 0.01 -0.04 2.99 3.06 1sw5A1 LYS 180 HE3 0.11 -0.02 0.01 -0.04 2.99 3.04 1sw5A1 ASN 181 H -0.06 0.45 -0.26 -0.55 8.53 8.11 1sw5A1 ASN 181 HA -0.01 0.07 0.42 -0.75 4.76 4.49 1sw5A1 ASN 181 HB2 -0.05 0.00 0.09 -0.04 2.88 2.88 1sw5A1 ASN 181 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.78 1sw5A1 ASN 181 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 1sw5A1 ASN 181 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.63 1sw5A1 LYS 182 H -0.07 0.30 -0.67 -0.55 8.42 7.42 1sw5A1 LYS 182 HA -0.10 0.16 0.33 -0.75 4.32 3.96 1sw5A1 LYS 182 HB2 -0.04 0.10 0.00 -0.04 1.87 1.90 1sw5A1 LYS 182 HB3 -0.06 -0.08 0.12 -0.04 1.79 1.73 1sw5A1 LYS 182 HG2 -0.04 0.18 -0.13 -0.04 1.46 1.42 1sw5A1 LYS 182 HG3 -0.02 0.00 -0.25 -0.04 1.46 1.15 1sw5A1 LYS 182 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1sw5A1 LYS 182 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1sw5A1 LYS 182 HE2 0.01 -0.10 0.04 -0.04 2.99 2.89 1sw5A1 LYS 182 HE3 0.00 0.16 0.04 -0.04 2.99 3.16 1sw5A1 GLN 183 H -0.08 0.25 -0.29 -0.55 8.47 7.80 1sw5A1 GLN 183 HA -0.06 0.07 0.56 -0.75 4.36 4.17 1sw5A1 GLN 183 HB2 -0.07 0.00 0.04 -0.04 2.15 2.08 1sw5A1 GLN 183 HB3 -0.10 -0.08 -0.02 -0.04 2.02 1.78 1sw5A1 GLN 183 HG2 -0.08 -0.03 -0.21 -0.04 2.40 2.05 1sw5A1 GLN 183 HG3 -0.05 0.02 0.02 -0.04 2.39 2.34 1sw5A1 GLN 183 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1sw5A1 GLN 183 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 1sw5A1 VAL 184 H -0.14 0.27 -0.18 -0.55 8.24 7.63 1sw5A1 VAL 184 HA -0.16 0.14 0.50 -0.75 4.13 3.86 1sw5A1 VAL 184 HB -0.27 0.00 -0.07 -0.04 2.12 1.73 1sw5A1 VAL 184 HG13 -0.16 -0.02 -0.33 -0.04 0.97 0.42 1sw5A1 VAL 184 HG23 -0.26 -0.03 -0.34 -0.04 0.95 0.28 1sw5A1 ASP 185 H -0.25 0.60 0.30 -0.55 8.40 8.50 1sw5A1 ASP 185 HA -0.30 0.18 0.93 -0.75 4.63 4.69 1sw5A1 ASP 185 HB2 -0.31 -0.01 0.12 -0.04 2.71 2.46 1sw5A1 ASP 185 HB3 -0.57 -0.03 0.11 -0.04 2.70 2.17 1sw5A1 VAL 186 H -0.36 0.31 0.34 -0.55 8.24 7.98 1sw5A1 VAL 186 HA -0.29 0.38 0.95 -0.75 4.13 4.42 1sw5A1 VAL 186 HB -0.37 -0.08 0.06 -0.04 2.12 1.69 1sw5A1 VAL 186 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1sw5A1 VAL 186 HG23 -0.15 0.00 -0.25 -0.04 0.95 0.51 1sw5A1 ILE 187 H -0.37 0.54 0.31 -0.55 8.25 8.18 1sw5A1 ILE 187 HA -0.83 0.31 0.89 -0.75 4.18 3.79 1sw5A1 ILE 187 HB -0.51 0.08 0.05 -0.04 1.89 1.48 1sw5A1 ILE 187 HG12 -0.39 0.03 -0.15 -0.04 1.49 0.94 1sw5A1 ILE 187 HG13 -0.45 -0.07 -0.42 -0.04 1.21 0.24 1sw5A1 ILE 187 HG23 -0.43 -0.01 -0.24 -0.04 0.93 0.21 1sw5A1 ILE 187 HD13 -0.74 -0.00 -0.23 -0.04 0.88 -0.13 1sw5A1 PRO 188 HA -0.59 0.38 0.93 -0.51 4.44 4.65 1sw5A1 PRO 188 HB2 -1.51 -0.04 0.04 -0.04 2.28 0.73 1sw5A1 PRO 188 HB3 -1.04 0.03 0.09 -0.04 2.02 1.05 1sw5A1 PRO 188 HG2 -0.46 -0.05 0.15 -0.04 2.03 1.64 1sw5A1 PRO 188 HG3 -0.61 -0.03 0.14 -0.04 2.03 1.49 1sw5A1 PRO 188 HD2 -0.52 0.11 0.33 -0.04 3.68 3.56 1sw5A1 PRO 188 HD3 -0.72 0.24 0.26 -0.04 3.65 3.39 1sw5A1 ALA 189 H -0.62 0.76 0.35 -0.55 8.40 8.34 1sw5A1 ALA 189 HA -0.28 0.07 0.64 -0.75 4.34 4.02 1sw5A1 ALA 189 HB3 -0.15 0.02 -0.22 -0.04 1.41 1.02 1sw5A1 TYR 190 H 0.10 0.11 0.12 -0.55 8.29 8.07 1sw5A1 TYR 190 HA -0.00 0.40 0.82 -0.75 4.56 5.02 1sw5A1 TYR 190 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 1sw5A1 TYR 190 HB3 -0.06 -0.09 -0.07 -0.04 2.98 2.72 1sw5A1 TYR 190 HD2 -0.05 0.00 -0.18 -0.04 7.15 6.88 1sw5A1 TYR 190 HE2 -0.17 0.03 -0.06 -0.04 6.85 6.60 1sw5A1 THR 191 H 0.12 0.38 0.21 -0.55 8.28 8.44 1sw5A1 THR 191 HA 0.05 0.12 0.08 -0.75 4.39 3.89 1sw5A1 THR 191 HB 0.08 0.04 0.07 -0.04 4.32 4.46 1sw5A1 THR 191 HG23 0.05 0.08 0.00 -0.04 1.22 1.32 1sw5A1 THR 192 H 0.09 -0.02 -0.19 -0.55 8.28 7.61 1sw5A1 THR 192 HA 0.02 0.30 0.90 -0.75 4.39 4.86 1sw5A1 THR 192 HB -0.07 0.02 0.01 -0.04 4.32 4.24 1sw5A1 THR 192 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1sw5A1 ASP 193 H 0.09 0.47 -0.29 -0.55 8.40 8.12 1sw5A1 ASP 193 HA 0.01 0.02 0.52 -0.75 4.63 4.42 1sw5A1 ASP 193 HB2 0.15 0.01 0.14 -0.04 2.71 2.96 1sw5A1 ASP 193 HB3 0.12 0.02 0.08 -0.04 2.70 2.88 1sw5A1 SER 194 H 0.00 0.15 0.19 -0.55 8.46 8.25 1sw5A1 SER 194 HA 0.10 0.19 0.33 -0.75 4.49 4.35 1sw5A1 SER 194 HB2 0.06 0.03 0.05 -0.04 3.95 4.06 1sw5A1 SER 194 HB3 0.06 0.03 -0.15 -0.04 3.93 3.83 1sw5A1 ARG 195 H -0.11 0.04 -0.31 -0.55 8.46 7.54 1sw5A1 ARG 195 HA -0.03 0.09 0.45 -0.75 4.34 4.09 1sw5A1 ARG 195 HB2 -0.91 -0.03 -0.03 -0.04 1.90 0.90 1sw5A1 ARG 195 HB3 -0.69 0.05 -0.00 -0.04 1.80 1.12 1sw5A1 ARG 195 HG2 -0.05 0.09 -0.00 -0.04 1.67 1.67 1sw5A1 ARG 195 HG3 -0.17 -0.09 0.00 -0.04 1.67 1.37 1sw5A1 ARG 195 HD2 -0.48 -0.00 -0.00 -0.04 3.22 2.70 1sw5A1 ARG 195 HD3 -0.10 0.08 0.00 -0.04 3.22 3.16 1sw5A1 VAL 196 H 0.06 0.37 -0.44 -0.55 8.24 7.67 1sw5A1 VAL 196 HA 0.24 0.05 0.39 -0.75 4.13 4.06 1sw5A1 VAL 196 HB 0.09 0.20 0.01 -0.04 2.12 2.38 1sw5A1 VAL 196 HG13 0.07 -0.00 -0.24 -0.04 0.97 0.76 1sw5A1 VAL 196 HG23 0.17 -0.03 -0.13 -0.04 0.95 0.92 1sw5A1 ASP 197 H 0.09 0.23 -0.22 -0.55 8.40 7.95 1sw5A1 ASP 197 HA 0.02 0.13 0.65 -0.75 4.63 4.68 1sw5A1 ASP 197 HB2 0.10 0.09 0.16 -0.04 2.71 3.02 1sw5A1 ASP 197 HB3 -0.15 0.02 -0.02 -0.04 2.70 2.51 1sw5A1 LEU 198 H 0.11 0.36 0.02 -0.55 8.37 8.32 1sw5A1 LEU 198 HA 0.07 0.06 0.31 -0.75 4.35 4.04 1sw5A1 LEU 198 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 1sw5A1 LEU 198 HB3 -0.50 0.04 -0.00 -0.04 1.64 1.13 1sw5A1 LEU 198 HG -0.20 -0.05 -0.02 -0.04 1.64 1.33 1sw5A1 LEU 198 HD13 -0.46 -0.01 -0.05 -0.04 0.93 0.37 1sw5A1 LEU 198 HD23 -0.12 0.02 0.01 -0.04 0.89 0.76 1sw5A1 PHE 199 H 0.17 0.47 -0.25 -0.55 8.34 8.18 1sw5A1 PHE 199 HA 0.04 0.18 0.64 -0.75 4.62 4.72 1sw5A1 PHE 199 HB2 0.14 0.06 0.00 -0.04 3.15 3.31 1sw5A1 PHE 199 HB3 0.07 0.01 0.08 -0.04 3.06 3.18 1sw5A1 PHE 199 HD2 -0.03 0.08 0.00 -0.04 7.28 7.29 1sw5A1 PHE 199 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 1sw5A1 PHE 199 HZ -0.01 0.00 -0.07 -0.04 7.32 7.20 1sw5A1 ASN 200 H 0.08 0.29 -0.64 -0.55 8.53 7.72 1sw5A1 ASN 200 HA 0.05 0.09 0.36 -0.75 4.76 4.50 1sw5A1 ASN 200 HB2 0.03 0.08 -0.09 -0.04 2.88 2.86 1sw5A1 ASN 200 HB3 0.06 0.09 -0.08 -0.04 2.79 2.82 1sw5A1 ASN 200 HD21 0.03 -0.05 0.05 -0.04 7.03 7.02 1sw5A1 ASN 200 HD22 0.04 0.05 0.07 -0.04 7.74 7.86 1sw5A1 LEU 201 H 0.11 0.48 0.05 -0.55 8.37 8.46 1sw5A1 LEU 201 HA 0.06 0.08 1.03 -0.75 4.35 4.77 1sw5A1 LEU 201 HB2 0.09 -0.12 -0.09 -0.04 1.64 1.49 1sw5A1 LEU 201 HB3 0.02 0.08 -0.03 -0.04 1.64 1.67 1sw5A1 LEU 201 HG 0.21 -0.02 -0.23 -0.04 1.64 1.56 1sw5A1 LEU 201 HD13 0.04 -0.04 -0.22 -0.04 0.93 0.67 1sw5A1 LEU 201 HD23 0.05 0.03 -0.36 -0.04 0.89 0.58 1sw5A1 LYS 202 H 0.04 0.72 0.21 -0.55 8.42 8.84 1sw5A1 LYS 202 HA 0.04 0.13 0.86 -0.75 4.32 4.60 1sw5A1 LYS 202 HB2 0.05 0.00 -0.05 -0.04 1.87 1.83 1sw5A1 LYS 202 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 1sw5A1 LYS 202 HG2 0.05 0.02 -0.47 -0.04 1.46 1.02 1sw5A1 LYS 202 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 1sw5A1 LYS 202 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1sw5A1 LYS 202 HD3 0.05 0.08 -0.05 -0.04 1.68 1.71 1sw5A1 LYS 202 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1sw5A1 LYS 202 HE3 0.04 0.01 0.07 -0.04 2.99 3.07 1sw5A1 ILE 203 H 0.03 0.13 0.07 -0.55 8.25 7.94 1sw5A1 ILE 203 HA 0.00 0.16 0.67 -0.75 4.18 4.25 1sw5A1 ILE 203 HB 0.04 -0.02 0.09 -0.04 1.89 1.95 1sw5A1 ILE 203 HG12 0.04 0.01 -0.07 -0.04 1.49 1.42 1sw5A1 ILE 203 HG13 0.04 -0.00 -0.01 -0.04 1.21 1.19 1sw5A1 ILE 203 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.69 1sw5A1 ILE 203 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.58 1sw5A1 LEU 204 H 0.02 0.63 0.29 -0.55 8.37 8.76 1sw5A1 LEU 204 HA 0.05 0.32 0.75 -0.75 4.35 4.72 1sw5A1 LEU 204 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.53 1sw5A1 LEU 204 HB3 0.06 -0.15 -0.31 -0.04 1.64 1.20 1sw5A1 LEU 204 HG 0.05 0.07 -0.25 -0.04 1.64 1.47 1sw5A1 LEU 204 HD13 0.12 0.00 -0.31 -0.04 0.93 0.70 1sw5A1 LEU 204 HD23 0.10 0.00 -0.49 -0.04 0.89 0.45 1sw5A1 GLU 205 H 0.06 0.58 0.40 -0.55 8.60 9.10 1sw5A1 GLU 205 HA 0.06 0.04 0.52 -0.75 4.29 4.16 1sw5A1 GLU 205 HB2 0.06 0.12 0.16 -0.04 2.09 2.39 1sw5A1 GLU 205 HB3 0.07 -0.05 0.23 -0.04 1.99 2.20 1sw5A1 GLU 205 HG2 0.08 -0.07 -0.28 -0.04 2.34 2.03 1sw5A1 GLU 205 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1sw5A1 ASP 206 H 0.09 0.22 0.19 -0.55 8.40 8.35 1sw5A1 ASP 206 HA 0.19 0.05 0.80 -0.75 4.63 4.92 1sw5A1 ASP 206 HB2 0.12 0.10 0.18 -0.04 2.71 3.07 1sw5A1 ASP 206 HB3 0.11 0.06 0.28 -0.04 2.70 3.11 1sw5A1 ASP 207 H 0.22 0.21 0.00 -0.55 8.40 8.28 1sw5A1 ASP 207 HA 0.10 0.11 0.22 -0.75 4.63 4.31 1sw5A1 ASP 207 HB2 0.10 0.11 0.08 -0.04 2.71 2.97 1sw5A1 ASP 207 HB3 0.11 -0.01 0.06 -0.04 2.70 2.82 1sw5A1 LYS 208 H 0.29 -0.05 -0.18 -0.55 8.42 7.92 1sw5A1 LYS 208 HA -0.02 0.29 0.94 -0.75 4.32 4.77 1sw5A1 LYS 208 HB2 -0.87 -0.07 -0.03 -0.04 1.87 0.85 1sw5A1 LYS 208 HB3 -0.29 0.13 0.10 -0.04 1.79 1.69 1sw5A1 LYS 208 HG2 -0.04 0.07 -0.08 -0.04 1.46 1.37 1sw5A1 LYS 208 HG3 0.07 -0.21 -0.10 -0.04 1.46 1.18 1sw5A1 LYS 208 HD2 -0.46 0.07 -0.05 -0.04 1.69 1.21 1sw5A1 LYS 208 HD3 -0.17 0.09 0.02 -0.04 1.68 1.58 1sw5A1 LYS 208 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1sw5A1 LYS 208 HE3 0.17 -0.14 0.00 -0.04 2.99 2.98 1sw5A1 GLY 209 H 0.13 0.16 -0.20 -0.55 8.43 7.97 1sw5A1 GLY 209 HA2 0.15 0.08 0.37 -0.51 4.01 4.10 1sw5A1 GLY 209 HA3 0.11 0.15 0.33 -0.51 4.01 4.10 1sw5A1 ALA 210 H 0.17 -0.07 -0.06 -0.55 8.40 7.89 1sw5A1 ALA 210 HA 0.17 0.25 0.54 -0.75 4.34 4.55 1sw5A1 ALA 210 HB3 0.19 -0.02 -0.05 -0.04 1.41 1.49 1sw5A1 LEU 211 H 0.16 -0.04 -0.10 -0.55 8.37 7.84 1sw5A1 LEU 211 HA -0.07 0.29 0.82 -0.75 4.35 4.64 1sw5A1 LEU 211 HB2 0.07 -0.12 0.07 -0.04 1.64 1.62 1sw5A1 LEU 211 HB3 0.04 0.08 0.07 -0.04 1.64 1.78 1sw5A1 LEU 211 HG 0.18 -0.11 -0.28 -0.04 1.64 1.38 1sw5A1 LEU 211 HD13 0.16 0.01 -0.07 -0.04 0.93 0.99 1sw5A1 LEU 211 HD23 0.24 0.04 -0.04 -0.04 0.89 1.09 1sw5A1 PRO 212 HA -1.27 0.13 0.36 -0.51 4.44 3.15 1sw5A1 PRO 212 HB2 -1.00 -0.10 -0.05 -0.04 2.28 1.09 1sw5A1 PRO 212 HB3 -2.19 0.07 0.09 -0.04 2.02 -0.04 1sw5A1 PRO 212 HG2 -0.39 -0.02 0.06 -0.04 2.03 1.64 1sw5A1 PRO 212 HG3 -1.39 0.15 0.07 -0.04 2.03 0.81 1sw5A1 PRO 212 HD2 -0.16 0.01 0.18 -0.04 3.68 3.68 1sw5A1 PRO 212 HD3 -0.39 0.27 0.25 -0.04 3.65 3.74 1sw5A1 PRO 213 HA -0.04 0.12 0.75 -0.51 4.44 4.77 1sw5A1 PRO 213 HB2 -0.03 -0.09 -0.01 -0.04 2.28 2.11 1sw5A1 PRO 213 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 1sw5A1 PRO 213 HG2 -0.06 -0.04 0.03 -0.04 2.03 1.92 1sw5A1 PRO 213 HG3 0.04 0.07 -0.19 -0.04 2.03 1.91 1sw5A1 PRO 213 HD2 -0.40 0.09 0.20 -0.04 3.68 3.52 1sw5A1 PRO 213 HD3 -0.06 0.22 0.10 -0.04 3.65 3.87 1sw5A1 TYR 214 H 0.15 0.18 -0.03 -0.55 8.29 8.04 1sw5A1 TYR 214 HA 0.08 -0.12 0.83 -0.75 4.56 4.60 1sw5A1 TYR 214 HB2 0.02 -0.02 -0.22 -0.04 3.06 2.80 1sw5A1 TYR 214 HB3 0.03 -0.00 0.08 -0.04 2.98 3.05 1sw5A1 TYR 214 HD2 0.01 -0.07 -0.13 -0.04 7.15 6.91 1sw5A1 TYR 214 HE2 -0.08 0.08 -0.15 -0.04 6.85 6.66 1sw5A1 ASP 215 H 0.07 0.17 -0.03 -0.55 8.40 8.05 1sw5A1 ASP 215 HA 0.01 0.20 0.66 -0.75 4.63 4.74 1sw5A1 ASP 215 HB2 0.09 -0.07 0.14 -0.04 2.71 2.83 1sw5A1 ASP 215 HB3 0.00 0.14 -0.04 -0.04 2.70 2.77 1sw5A1 ALA 216 H -0.35 0.52 0.41 -0.55 8.40 8.43 1sw5A1 ALA 216 HA -0.38 0.23 0.72 -0.75 4.34 4.16 1sw5A1 ALA 216 HB3 -0.82 -0.02 0.08 -0.04 1.41 0.61 1sw5A1 ILE 217 H -0.28 0.75 0.40 -0.55 8.25 8.58 1sw5A1 ILE 217 HA -0.07 0.21 1.08 -0.75 4.18 4.64 1sw5A1 ILE 217 HB -0.03 0.10 -0.12 -0.04 1.89 1.81 1sw5A1 ILE 217 HG12 -0.07 0.01 -0.17 -0.04 1.49 1.22 1sw5A1 ILE 217 HG13 -0.16 -0.11 -0.09 -0.04 1.21 0.81 1sw5A1 ILE 217 HG23 0.15 -0.01 -0.22 -0.04 0.93 0.81 1sw5A1 ILE 217 HD13 -0.06 0.01 -0.22 -0.04 0.88 0.57 1sw5A1 ILE 218 H -0.06 0.58 0.27 -0.55 8.25 8.50 1sw5A1 ILE 218 HA -0.14 0.16 1.01 -0.75 4.18 4.46 1sw5A1 ILE 218 HB -0.04 -0.06 0.13 -0.04 1.89 1.89 1sw5A1 ILE 218 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 1sw5A1 ILE 218 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.98 1sw5A1 ILE 218 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.67 1sw5A1 ILE 218 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.77 1sw5A1 ILE 219 H -0.24 0.58 0.36 -0.55 8.25 8.40 1sw5A1 ILE 219 HA -0.07 0.34 1.12 -0.75 4.18 4.81 1sw5A1 ILE 219 HB -0.06 0.06 -0.10 -0.04 1.89 1.76 1sw5A1 ILE 219 HG12 -0.58 -0.03 -0.00 -0.04 1.49 0.84 1sw5A1 ILE 219 HG13 -0.38 -0.03 -0.12 -0.04 1.21 0.64 1sw5A1 ILE 219 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1sw5A1 ILE 219 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.59 1sw5A1 VAL 220 H -0.03 0.48 0.29 -0.55 8.24 8.42 1sw5A1 VAL 220 HA -0.02 0.22 1.02 -0.75 4.13 4.61 1sw5A1 VAL 220 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1sw5A1 VAL 220 HG13 -0.02 0.10 -0.05 -0.04 0.97 0.96 1sw5A1 VAL 220 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.58 1sw5A1 ASN 221 H -0.01 0.54 0.26 -0.55 8.53 8.78 1sw5A1 ASN 221 HA -0.03 0.07 0.52 -0.75 4.76 4.56 1sw5A1 ASN 221 HB2 -0.02 0.23 0.28 -0.04 2.88 3.34 1sw5A1 ASN 221 HB3 -0.01 -0.05 0.28 -0.04 2.79 2.97 1sw5A1 ASN 221 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 1sw5A1 ASN 221 HD22 -0.04 0.46 0.22 -0.04 7.74 8.34 1sw5A1 GLY 222 H -0.02 0.22 0.14 -0.55 8.43 8.22 1sw5A1 GLY 222 HA2 -0.01 0.17 0.31 -0.51 4.01 3.97 1sw5A1 GLY 222 HA3 -0.01 0.12 0.35 -0.51 4.01 3.96 1sw5A1 ASN 223 H -0.01 0.10 -0.05 -0.55 8.53 8.03 1sw5A1 ASN 223 HA 0.00 0.15 0.67 -0.75 4.76 4.83 1sw5A1 ASN 223 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 1sw5A1 ASN 223 HB3 0.00 0.03 -0.01 -0.04 2.79 2.78 1sw5A1 ASN 223 HD21 -0.00 0.01 0.01 -0.04 7.03 7.02 1sw5A1 ASN 223 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1sw5A1 THR 224 H -0.00 0.08 -0.17 -0.55 8.28 7.64 1sw5A1 THR 224 HA 0.01 0.06 0.48 -0.75 4.39 4.17 1sw5A1 THR 224 HB -0.01 0.16 0.14 -0.04 4.32 4.57 1sw5A1 THR 224 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1sw5A1 ALA 225 H -0.01 0.44 -0.42 -0.55 8.40 7.87 1sw5A1 ALA 225 HA -0.01 0.01 0.27 -0.75 4.34 3.86 1sw5A1 ALA 225 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1sw5A1 LYS 226 H 0.01 0.45 -0.56 -0.55 8.42 7.75 1sw5A1 LYS 226 HA 0.01 0.10 0.68 -0.75 4.32 4.35 1sw5A1 LYS 226 HB2 0.01 0.13 0.11 -0.04 1.87 2.08 1sw5A1 LYS 226 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1sw5A1 LYS 226 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1sw5A1 LYS 226 HG3 0.00 0.24 0.08 -0.04 1.46 1.75 1sw5A1 LYS 226 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1sw5A1 LYS 226 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1sw5A1 LYS 226 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.90 1sw5A1 LYS 226 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1sw5A1 ASP 227 H 0.01 0.46 -0.22 -0.55 8.40 8.11 1sw5A1 ASP 227 HA 0.04 0.04 0.75 -0.75 4.63 4.71 1sw5A1 ASP 227 HB2 0.05 0.07 0.16 -0.04 2.71 2.95 1sw5A1 ASP 227 HB3 0.03 0.16 0.28 -0.04 2.70 3.13 1sw5A1 GLU 228 H 0.03 0.23 0.15 -0.55 8.60 8.47 1sw5A1 GLU 228 HA 0.02 0.13 0.20 -0.75 4.29 3.89 1sw5A1 GLU 228 HB2 0.02 -0.00 0.14 -0.04 2.09 2.21 1sw5A1 GLU 228 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 1sw5A1 GLU 228 HG2 0.02 0.10 0.02 -0.04 2.34 2.43 1sw5A1 GLU 228 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1sw5A1 LYS 229 H 0.06 0.08 -0.09 -0.55 8.42 7.92 1sw5A1 LYS 229 HA 0.07 0.10 0.46 -0.75 4.32 4.19 1sw5A1 LYS 229 HB2 0.07 0.00 0.08 -0.04 1.87 1.98 1sw5A1 LYS 229 HB3 0.16 -0.03 0.02 -0.04 1.79 1.90 1sw5A1 LYS 229 HG2 0.29 0.05 -0.26 -0.04 1.46 1.50 1sw5A1 LYS 229 HG3 0.11 0.00 0.01 -0.04 1.46 1.54 1sw5A1 LYS 229 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1sw5A1 LYS 229 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1sw5A1 LYS 229 HE2 -0.24 0.04 -0.03 -0.04 2.99 2.72 1sw5A1 LYS 229 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 1sw5A1 LEU 230 H 0.10 0.10 -0.28 -0.55 8.37 7.74 1sw5A1 LEU 230 HA -0.15 0.09 0.51 -0.75 4.35 4.04 1sw5A1 LEU 230 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.59 1sw5A1 LEU 230 HB3 -0.05 0.19 0.12 -0.04 1.64 1.86 1sw5A1 LEU 230 HG -0.46 -0.04 -0.00 -0.04 1.64 1.10 1sw5A1 LEU 230 HD13 -0.23 0.02 -0.01 -0.04 0.93 0.66 1sw5A1 LEU 230 HD23 -0.11 -0.00 -0.30 -0.04 0.89 0.44 1sw5A1 ILE 231 H -0.00 0.53 -0.09 -0.55 8.25 8.15 1sw5A1 ILE 231 HA -0.02 -0.04 0.31 -0.75 4.18 3.67 1sw5A1 ILE 231 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1sw5A1 ILE 231 HG12 -0.01 0.10 0.01 -0.04 1.49 1.56 1sw5A1 ILE 231 HG13 0.00 0.19 0.01 -0.04 1.21 1.38 1sw5A1 ILE 231 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1sw5A1 ILE 231 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 1sw5A1 SER 232 H 0.02 0.54 -0.26 -0.55 8.46 8.22 1sw5A1 SER 232 HA 0.02 -0.01 0.36 -0.75 4.49 4.11 1sw5A1 SER 232 HB2 0.04 0.12 0.13 -0.04 3.95 4.21 1sw5A1 SER 232 HB3 0.03 -0.04 0.03 -0.04 3.93 3.90 1sw5A1 VAL 233 H 0.02 0.40 -0.26 -0.55 8.24 7.85 1sw5A1 VAL 233 HA 0.03 0.06 0.43 -0.75 4.13 3.90 1sw5A1 VAL 233 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1sw5A1 VAL 233 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.71 1sw5A1 VAL 233 HG23 0.11 0.07 0.07 -0.04 0.95 1.16 1sw5A1 LEU 234 H -0.03 0.51 -0.11 -0.55 8.37 8.20 1sw5A1 LEU 234 HA -0.01 -0.02 0.36 -0.75 4.35 3.92 1sw5A1 LEU 234 HB2 -0.02 0.18 0.07 -0.04 1.64 1.83 1sw5A1 LEU 234 HB3 -0.02 -0.15 -0.05 -0.04 1.64 1.39 1sw5A1 LEU 234 HG -0.07 0.23 -0.03 -0.04 1.64 1.73 1sw5A1 LEU 234 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.68 1sw5A1 LEU 234 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 1sw5A1 LYS 235 H 0.01 0.51 -0.31 -0.55 8.42 8.08 1sw5A1 LYS 235 HA 0.01 -0.06 0.33 -0.75 4.32 3.85 1sw5A1 LYS 235 HB2 0.01 0.13 0.12 -0.04 1.87 2.10 1sw5A1 LYS 235 HB3 0.02 -0.08 0.13 -0.04 1.79 1.82 1sw5A1 LYS 235 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1sw5A1 LYS 235 HG3 0.01 0.19 0.03 -0.04 1.46 1.65 1sw5A1 LYS 235 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1sw5A1 LYS 235 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 1sw5A1 LYS 235 HE2 0.01 0.03 0.06 -0.04 2.99 3.06 1sw5A1 LYS 235 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 1sw5A1 LEU 236 H 0.02 0.44 -0.48 -0.55 8.37 7.80 1sw5A1 LEU 236 HA 0.02 0.04 0.50 -0.75 4.35 4.16 1sw5A1 LEU 236 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 1sw5A1 LEU 236 HB3 0.03 -0.06 0.07 -0.04 1.64 1.63 1sw5A1 LEU 236 HG 0.02 0.16 0.14 -0.04 1.64 1.92 1sw5A1 LEU 236 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1sw5A1 LEU 236 HD23 0.02 -0.03 0.02 -0.04 0.89 0.87 1sw5A1 LEU 237 H 0.03 0.53 -0.29 -0.55 8.37 8.10 1sw5A1 LEU 237 HA 0.08 0.16 0.76 -0.75 4.35 4.59 1sw5A1 LEU 237 HB2 0.04 0.12 0.00 -0.04 1.64 1.76 1sw5A1 LEU 237 HB3 0.08 -0.17 0.07 -0.04 1.64 1.58 1sw5A1 LEU 237 HG 0.06 0.10 -0.11 -0.04 1.64 1.64 1sw5A1 LEU 237 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 1sw5A1 LEU 237 HD23 0.13 0.01 -0.10 -0.04 0.89 0.89 1sw5A1 GLU 238 H 0.03 0.49 -0.34 -0.55 8.60 8.23 1sw5A1 GLU 238 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1sw5A1 GLU 238 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 1sw5A1 GLU 238 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1sw5A1 GLU 238 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 1sw5A1 GLU 238 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.31 1sw5A1 ASP 239 H 0.02 0.48 0.26 -0.55 8.40 8.61 1sw5A1 ASP 239 HA 0.03 -0.17 0.06 -0.75 4.63 3.79 1sw5A1 ASP 239 HB2 0.00 -0.09 -0.18 -0.04 2.71 2.41 1sw5A1 ASP 239 HB3 0.02 0.22 0.03 -0.04 2.70 2.93 1sw5A1 ARG 240 H 0.08 0.49 -0.31 -0.55 8.46 8.17 1sw5A1 ARG 240 HA 0.10 0.14 0.59 -0.75 4.34 4.42 1sw5A1 ARG 240 HB2 0.10 0.13 -0.13 -0.04 1.90 1.96 1sw5A1 ARG 240 HB3 0.18 -0.06 0.02 -0.04 1.80 1.90 1sw5A1 ARG 240 HG2 0.35 -0.13 -0.01 -0.04 1.67 1.84 1sw5A1 ARG 240 HG3 0.12 0.00 0.10 -0.04 1.67 1.85 1sw5A1 ARG 240 HD2 0.16 -0.08 -0.01 -0.04 3.22 3.25 1sw5A1 ARG 240 HD3 0.00 -0.06 0.00 -0.04 3.22 3.13 1sw5A1 ILE 241 H 0.14 0.67 -0.00 -0.55 8.25 8.51 1sw5A1 ILE 241 HA 0.10 0.16 0.93 -0.75 4.18 4.63 1sw5A1 ILE 241 HB 0.22 -0.08 0.02 -0.04 1.89 2.01 1sw5A1 ILE 241 HG12 -0.22 0.08 -0.19 -0.04 1.49 1.12 1sw5A1 ILE 241 HG13 0.13 0.04 -0.31 -0.04 1.21 1.03 1sw5A1 ILE 241 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.50 1sw5A1 ILE 241 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 1sw5A1 ASP 242 H 0.08 0.16 0.04 -0.55 8.40 8.14 1sw5A1 ASP 242 HA 0.15 0.45 0.51 -0.75 4.63 4.99 1sw5A1 ASP 242 HB2 0.07 -0.10 0.21 -0.04 2.71 2.86 1sw5A1 ASP 242 HB3 0.07 0.20 0.06 -0.04 2.70 2.99 1sw5A1 THR 243 H 0.11 0.25 0.22 -0.55 8.28 8.31 1sw5A1 THR 243 HA 0.07 0.03 0.32 -0.75 4.39 4.06 1sw5A1 THR 243 HB 0.08 0.04 0.19 -0.04 4.32 4.59 1sw5A1 THR 243 HG23 0.09 0.05 -0.03 -0.04 1.22 1.30 1sw5A1 ASP 244 H 0.03 0.11 -0.06 -0.55 8.40 7.94 1sw5A1 ASP 244 HA -0.00 0.11 0.40 -0.75 4.63 4.40 1sw5A1 ASP 244 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1sw5A1 ASP 244 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1sw5A1 THR 245 H -0.00 0.06 -0.32 -0.55 8.28 7.47 1sw5A1 THR 245 HA -0.02 0.11 0.45 -0.75 4.39 4.17 1sw5A1 THR 245 HB -0.02 0.03 0.11 -0.04 4.32 4.39 1sw5A1 THR 245 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.11 1sw5A1 MET 246 H -0.17 0.57 -0.12 -0.55 8.47 8.20 1sw5A1 MET 246 HA -0.31 0.04 0.39 -0.75 4.52 3.88 1sw5A1 MET 246 HB2 -0.83 0.09 -0.04 -0.04 2.15 1.32 1sw5A1 MET 246 HB3 -0.54 0.06 0.04 -0.04 2.03 1.55 1sw5A1 MET 246 HG2 -1.69 -0.06 -0.11 -0.04 2.63 0.73 1sw5A1 MET 246 HG3 -0.45 -0.04 -0.15 -0.04 2.56 1.88 1sw5A1 MET 246 HE3 -0.17 -0.01 0.02 -0.04 2.10 1.89 1sw5A1 ARG 247 H -0.10 0.60 -0.18 -0.55 8.46 8.23 1sw5A1 ARG 247 HA -0.04 0.10 0.46 -0.75 4.34 4.11 1sw5A1 ARG 247 HB2 -0.01 0.04 0.16 -0.04 1.90 2.05 1sw5A1 ARG 247 HB3 -0.02 0.14 0.12 -0.04 1.80 2.00 1sw5A1 ARG 247 HG2 0.03 -0.04 -0.21 -0.04 1.67 1.41 1sw5A1 ARG 247 HG3 0.03 -0.05 -0.47 -0.04 1.67 1.14 1sw5A1 ARG 247 HD2 0.05 -0.14 -0.11 -0.04 3.22 2.99 1sw5A1 ARG 247 HD3 0.04 0.17 -0.04 -0.04 3.22 3.35 1sw5A1 ALA 248 H -0.05 0.45 -0.24 -0.55 8.40 8.01 1sw5A1 ALA 248 HA -0.02 0.00 0.44 -0.75 4.34 4.01 1sw5A1 ALA 248 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 1sw5A1 LEU 249 H -0.06 0.60 -0.09 -0.55 8.37 8.26 1sw5A1 LEU 249 HA 0.02 0.05 0.50 -0.75 4.35 4.17 1sw5A1 LEU 249 HB2 -0.13 0.07 0.14 -0.04 1.64 1.67 1sw5A1 LEU 249 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.45 1sw5A1 LEU 249 HG -0.17 0.24 0.00 -0.04 1.64 1.67 1sw5A1 LEU 249 HD13 -0.45 -0.02 -0.09 -0.04 0.93 0.32 1sw5A1 LEU 249 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 1sw5A1 ASN 250 H -0.02 0.65 -0.13 -0.55 8.53 8.48 1sw5A1 ASN 250 HA 0.04 -0.05 0.36 -0.75 4.76 4.36 1sw5A1 ASN 250 HB2 0.01 0.27 0.23 -0.04 2.88 3.35 1sw5A1 ASN 250 HB3 0.02 -0.18 0.10 -0.04 2.79 2.70 1sw5A1 ASN 250 HD21 -0.04 -0.17 -0.04 -0.04 7.03 6.74 1sw5A1 ASN 250 HD22 -0.03 0.49 0.07 -0.04 7.74 8.22 1sw5A1 TYR 251 H 0.16 0.54 -0.27 -0.55 8.29 8.16 1sw5A1 TYR 251 HA 0.00 -0.09 0.50 -0.75 4.56 4.22 1sw5A1 TYR 251 HB2 -0.02 0.04 0.18 -0.04 3.06 3.23 1sw5A1 TYR 251 HB3 -0.01 0.27 0.22 -0.04 2.98 3.43 1sw5A1 TYR 251 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.02 1sw5A1 TYR 251 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 1sw5A1 GLN 252 H 0.18 0.49 -0.15 -0.55 8.47 8.44 1sw5A1 GLN 252 HA 0.12 0.01 0.42 -0.75 4.36 4.16 1sw5A1 GLN 252 HB2 0.10 0.18 0.16 -0.04 2.15 2.55 1sw5A1 GLN 252 HB3 0.08 -0.05 -0.00 -0.04 2.02 2.01 1sw5A1 GLN 252 HG2 0.11 -0.02 0.04 -0.04 2.40 2.48 1sw5A1 GLN 252 HG3 0.12 0.20 0.11 -0.04 2.39 2.78 1sw5A1 GLN 252 HE21 0.07 0.01 -0.04 -0.04 6.97 6.97 1sw5A1 GLN 252 HE22 0.05 0.03 -0.11 -0.04 7.69 7.62 1sw5A1 TYR 253 H 0.19 0.33 -0.29 -0.55 8.29 7.97 1sw5A1 TYR 253 HA 0.01 0.27 0.54 -0.75 4.56 4.63 1sw5A1 TYR 253 HB2 0.04 -0.00 0.05 -0.04 3.06 3.10 1sw5A1 TYR 253 HB3 0.02 0.05 0.18 -0.04 2.98 3.19 1sw5A1 TYR 253 HD2 0.05 0.02 -0.13 -0.04 7.15 7.05 1sw5A1 TYR 253 HE2 0.10 -0.08 0.01 -0.04 6.85 6.83 1sw5A1 ASP 254 H 0.09 0.55 0.08 -0.55 8.40 8.57 1sw5A1 ASP 254 HA 0.04 0.06 0.26 -0.75 4.63 4.23 1sw5A1 ASP 254 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.73 1sw5A1 ASP 254 HB3 -0.05 -0.01 -0.04 -0.04 2.70 2.57 1sw5A1 VAL 255 H -0.23 0.55 0.09 -0.55 8.24 8.10 1sw5A1 VAL 255 HA -0.23 0.14 0.77 -0.75 4.13 4.06 1sw5A1 VAL 255 HB -1.03 0.11 0.16 -0.04 2.12 1.31 1sw5A1 VAL 255 HG13 -0.39 0.01 -0.06 -0.04 0.97 0.48 1sw5A1 VAL 255 HG23 -0.61 -0.04 -0.03 -0.04 0.95 0.24 1sw5A1 GLU 256 H -0.15 0.29 0.08 -0.55 8.60 8.27 1sw5A1 GLU 256 HA -0.06 0.13 0.47 -0.75 4.29 4.07 1sw5A1 GLU 256 HB2 0.02 0.09 0.19 -0.04 2.09 2.35 1sw5A1 GLU 256 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1sw5A1 GLU 256 HG2 0.06 0.04 -0.04 -0.04 2.34 2.35 1sw5A1 GLU 256 HG3 0.07 -0.05 -0.06 -0.04 2.34 2.26 1sw5A1 LYS 257 H -0.13 0.07 -0.53 -0.55 8.42 7.27 1sw5A1 LYS 257 HA -0.21 0.18 0.27 -0.75 4.32 3.80 1sw5A1 LYS 257 HB2 -0.08 0.12 -0.04 -0.04 1.87 1.83 1sw5A1 LYS 257 HB3 -0.11 -0.09 0.12 -0.04 1.79 1.67 1sw5A1 LYS 257 HG2 -0.10 0.14 -0.44 -0.04 1.46 1.02 1sw5A1 LYS 257 HG3 -0.08 -0.05 -0.10 -0.04 1.46 1.18 1sw5A1 LYS 257 HD2 -0.12 -0.09 -0.01 -0.04 1.69 1.43 1sw5A1 LYS 257 HD3 -0.15 0.11 -0.11 -0.04 1.68 1.49 1sw5A1 LYS 257 HE2 -0.09 0.03 0.05 -0.04 2.99 2.95 1sw5A1 LYS 257 HE3 -0.09 0.09 -0.00 -0.04 2.99 2.94 1sw5A1 LYS 258 H -0.06 0.45 -0.14 -0.55 8.42 8.12 1sw5A1 LYS 258 HA -0.03 0.10 0.63 -0.75 4.32 4.26 1sw5A1 LYS 258 HB2 0.03 -0.02 -0.15 -0.04 1.87 1.69 1sw5A1 LYS 258 HB3 0.03 -0.08 -0.04 -0.04 1.79 1.66 1sw5A1 LYS 258 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 1sw5A1 LYS 258 HG3 0.00 0.13 -0.12 -0.04 1.46 1.43 1sw5A1 LYS 258 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.62 1sw5A1 LYS 258 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.56 1sw5A1 LYS 258 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1sw5A1 LYS 258 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1sw5A1 ASP 259 H 0.00 0.11 0.14 -0.55 8.40 8.10 1sw5A1 ASP 259 HA 0.01 0.20 0.58 -0.75 4.63 4.66 1sw5A1 ASP 259 HB2 0.02 -0.05 0.12 -0.04 2.71 2.77 1sw5A1 ASP 259 HB3 -0.01 0.16 0.10 -0.04 2.70 2.91 1sw5A1 ALA 260 H 0.20 0.20 0.13 -0.55 8.40 8.38 1sw5A1 ALA 260 HA 0.21 0.09 0.22 -0.75 4.34 4.10 1sw5A1 ALA 260 HB3 0.15 0.03 -0.11 -0.04 1.41 1.44 1sw5A1 ARG 261 H 0.06 0.10 -0.15 -0.55 8.46 7.91 1sw5A1 ARG 261 HA 0.05 0.10 0.31 -0.75 4.34 4.05 1sw5A1 ARG 261 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1sw5A1 ARG 261 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 1sw5A1 ARG 261 HG2 0.03 0.02 -0.19 -0.04 1.67 1.49 1sw5A1 ARG 261 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 1sw5A1 ARG 261 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1sw5A1 ARG 261 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1sw5A1 GLU 262 H 0.05 0.10 -0.29 -0.55 8.60 7.91 1sw5A1 GLU 262 HA 0.04 0.09 0.41 -0.75 4.29 4.08 1sw5A1 GLU 262 HB2 0.04 -0.01 0.10 -0.04 2.09 2.17 1sw5A1 GLU 262 HB3 0.03 0.06 0.01 -0.04 1.99 2.05 1sw5A1 GLU 262 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1sw5A1 GLU 262 HG3 0.02 0.07 0.02 -0.04 2.34 2.40 1sw5A1 ILE 263 H 0.08 0.49 -0.20 -0.55 8.25 8.06 1sw5A1 ILE 263 HA 0.08 0.05 0.44 -0.75 4.18 3.99 1sw5A1 ILE 263 HB 0.09 0.07 0.07 -0.04 1.89 2.08 1sw5A1 ILE 263 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.42 1sw5A1 ILE 263 HG13 0.09 0.06 -0.19 -0.04 1.21 1.13 1sw5A1 ILE 263 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1sw5A1 ILE 263 HD13 0.19 0.02 -0.33 -0.04 0.88 0.71 1sw5A1 ALA 264 H 0.07 0.53 -0.15 -0.55 8.40 8.31 1sw5A1 ALA 264 HA 0.09 -0.00 0.36 -0.75 4.34 4.04 1sw5A1 ALA 264 HB3 0.06 0.04 0.06 -0.04 1.41 1.54 1sw5A1 MET 265 H 0.07 0.51 -0.18 -0.55 8.47 8.33 1sw5A1 MET 265 HA 0.07 0.03 0.26 -0.75 4.52 4.13 1sw5A1 MET 265 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 1sw5A1 MET 265 HB3 0.05 0.03 0.13 -0.04 2.03 2.19 1sw5A1 MET 265 HG2 0.03 -0.02 -0.06 -0.04 2.63 2.55 1sw5A1 MET 265 HG3 0.03 -0.00 -0.21 -0.04 2.56 2.34 1sw5A1 MET 265 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 1sw5A1 SER 266 H 0.08 0.50 -0.17 -0.55 8.46 8.33 1sw5A1 SER 266 HA 0.04 0.02 0.37 -0.75 4.49 4.17 1sw5A1 SER 266 HB2 0.09 0.10 0.16 -0.04 3.95 4.26 1sw5A1 SER 266 HB3 0.06 -0.04 0.02 -0.04 3.93 3.93 1sw5A1 PHE 267 H 0.22 0.43 -0.24 -0.55 8.34 8.20 1sw5A1 PHE 267 HA 0.02 0.02 0.42 -0.75 4.62 4.32 1sw5A1 PHE 267 HB2 0.02 -0.03 0.09 -0.04 3.15 3.20 1sw5A1 PHE 267 HB3 0.02 0.14 0.16 -0.04 3.06 3.34 1sw5A1 PHE 267 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 1sw5A1 PHE 267 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 1sw5A1 PHE 267 HZ 0.03 0.21 -0.05 -0.04 7.32 7.46 1sw5A1 LEU 268 H 0.15 0.54 -0.07 -0.55 8.37 8.45 1sw5A1 LEU 268 HA -0.13 0.04 0.34 -0.75 4.35 3.84 1sw5A1 LEU 268 HB2 0.05 0.08 0.06 -0.04 1.64 1.79 1sw5A1 LEU 268 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.48 1sw5A1 LEU 268 HG 0.21 0.09 0.05 -0.04 1.64 1.95 1sw5A1 LEU 268 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 1sw5A1 LEU 268 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 1sw5A1 LYS 269 H -0.00 0.55 -0.18 -0.55 8.42 8.24 1sw5A1 LYS 269 HA -0.02 0.21 0.58 -0.75 4.32 4.33 1sw5A1 LYS 269 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 1sw5A1 LYS 269 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1sw5A1 LYS 269 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 1sw5A1 LYS 269 HG3 0.01 0.05 -0.00 -0.04 1.46 1.48 1sw5A1 LYS 269 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.51 1sw5A1 LYS 269 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1sw5A1 LYS 269 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1sw5A1 LYS 269 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.86 1sw5A1 GLU 270 H -0.06 0.57 -0.02 -0.55 8.60 8.54 1sw5A1 GLU 270 HA -0.05 0.01 0.44 -0.75 4.29 3.94 1sw5A1 GLU 270 HB2 -0.14 0.10 0.16 -0.04 2.09 2.16 1sw5A1 GLU 270 HB3 -0.07 -0.07 0.06 -0.04 1.99 1.87 1sw5A1 GLU 270 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.27 1sw5A1 GLU 270 HG3 -0.01 0.20 0.15 -0.04 2.34 2.64 1sw5A1 GLN 271 H -0.24 0.36 -0.29 -0.55 8.47 7.74 1sw5A1 GLN 271 HA -0.16 0.05 0.55 -0.75 4.36 4.05 1sw5A1 GLN 271 HB2 -0.30 0.01 0.10 -0.04 2.15 1.92 1sw5A1 GLN 271 HB3 -0.19 -0.00 0.08 -0.04 2.02 1.86 1sw5A1 GLN 271 HG2 -0.82 0.06 0.03 -0.04 2.40 1.63 1sw5A1 GLN 271 HG3 -1.06 -0.07 -0.03 -0.04 2.39 1.18 1sw5A1 GLN 271 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.82 1sw5A1 GLN 271 HE22 -0.25 -0.04 -0.05 -0.04 7.69 7.30 1sw5A1 GLY 272 H -0.08 0.32 -0.39 -0.55 8.43 7.74 1sw5A1 GLY 272 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 1sw5A1 GLY 272 HA3 -0.04 0.05 0.50 -0.51 4.01 4.01 1sw5A1 LEU 273 H -0.06 0.41 -0.01 -0.55 8.37 8.16 1sw5A1 LEU 273 HA -0.01 0.14 0.57 -0.75 4.35 4.30 1sw5A1 LEU 273 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.58 1sw5A1 LEU 273 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1sw5A1 LEU 273 HG -0.05 0.03 -0.15 -0.04 1.64 1.42 1sw5A1 LEU 273 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1sw5A1 LEU 273 HD23 0.00 0.02 -0.04 -0.04 0.89 0.84 1sw5A1 VAL 274 H -0.02 0.26 -0.15 -0.55 8.24 7.79 1sw5A1 VAL 274 HA 0.01 0.20 0.66 -0.75 4.13 4.25 1sw5A1 VAL 274 HB 0.02 -0.00 -0.01 -0.04 2.12 2.09 1sw5A1 VAL 274 HG13 0.03 0.00 -0.32 -0.04 0.97 0.63 1sw5A1 VAL 274 HG23 0.01 -0.04 -0.27 -0.04 0.95 0.61 1sw5A1 LYS 275 H 0.01 0.29 -0.03 -0.55 8.42 8.13 1sw5A1 LYS 275 HA 0.01 0.03 0.04 -0.75 4.32 3.64 1sw5A1 LYS 275 HB2 0.00 -0.02 -0.26 -0.04 1.87 1.54 1sw5A1 LYS 275 HB3 -0.00 0.18 0.39 -0.04 1.79 2.32 1sw5A1 LYS 275 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1sw5A1 LYS 275 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 1sw5A1 LYS 275 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1sw5A1 LYS 275 HD3 -0.00 0.08 0.06 -0.04 1.68 1.77 1sw5A1 LYS 275 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1sw5A1 LYS 275 HE3 0.00 0.01 0.02 -0.04 2.99 2.99