============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 6 1.040 47.072 49.683 45.571 -99.200 -91.000 TRP6 6 1.020 46.061 51.735 45.018 -99.200 -91.000 PHE 11 1.000 29.468 48.099 48.463 -99.200 -91.000 HIS 19 0.900 27.419 39.914 38.736 -99.200 -91.000 HIS 34 0.900 18.119 38.916 50.792 -99.200 -91.000 HIS 35 0.900 17.808 34.132 56.380 -99.200 -91.000 TYR 37 0.840 23.080 39.305 51.879 -99.200 -91.000 PHE 39 1.000 29.043 38.195 49.230 -99.200 -91.000 PHE 83 1.000 32.606 46.983 64.301 -99.200 -91.000 TYR 109 0.840 25.461 35.740 76.004 -99.200 -91.000 PHE 116 1.000 22.009 44.467 61.149 -99.200 -91.000 TYR 119 0.840 28.677 35.452 64.676 -99.200 -91.000 HIS 125 0.900 36.609 25.447 50.624 -99.200 -91.000 HIS 130 0.900 29.025 15.141 63.117 -99.200 -91.000 PHE 132 1.000 29.304 22.782 55.778 -99.200 -91.000 HIS 145 0.900 21.691 39.711 68.259 -99.200 -91.000 PHE 148 1.000 25.345 33.295 60.897 -99.200 -91.000 PHE 169 1.000 24.042 38.609 45.882 -99.200 -91.000 HIS 170 0.900 29.878 32.017 40.253 -99.200 -91.000 HIS 181 0.900 40.436 51.843 34.023 -99.200 -91.000 HIS 185 0.900 43.344 53.890 40.508 -99.200 -91.000 HIS 191 0.900 53.320 59.387 42.089 -99.200 -91.000 HIS 194 0.900 51.880 52.412 33.406 -99.200 -91.000 TRP 274 1.040 61.473 15.065 28.091 -99.200 -91.000 TRP6 274 1.020 61.181 17.078 26.906 -99.200 -91.000 HIS 286 0.900 39.676 13.240 21.097 -99.200 -91.000 TYR 324 0.840 50.123 17.782 11.418 -99.200 -91.000 TYR 325 0.840 44.946 11.301 17.967 -99.200 -91.000 TYR 337 0.840 60.222 -0.373 23.985 -99.200 -91.000 PHE 355 1.000 58.119 10.204 7.104 -99.200 -91.000 HIS 356 0.900 53.945 20.168 7.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3glfB1 VAL 5 HA 0.04 0.00 0.19 -0.75 4.13 3.61 3glfB1 VAL 5 HB 0.03 -0.07 -0.03 -0.04 2.12 2.00 3glfB1 VAL 5 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 3glfB1 VAL 5 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 3glfB1 LEU 6 H 0.07 0.12 0.09 -0.55 8.37 8.10 3glfB1 LEU 6 HA 0.26 0.15 0.37 -0.75 4.35 4.38 3glfB1 LEU 6 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 3glfB1 LEU 6 HB3 0.09 0.02 -0.03 -0.04 1.64 1.67 3glfB1 LEU 6 HG 0.08 0.01 0.02 -0.04 1.64 1.70 3glfB1 LEU 6 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3glfB1 LEU 6 HD23 0.29 0.02 -0.11 -0.04 0.89 1.05 3glfB1 ALA 7 H 0.06 0.07 -0.09 -0.55 8.40 7.89 3glfB1 ALA 7 HA 0.06 0.04 0.40 -0.75 4.34 4.08 3glfB1 ALA 7 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.34 3glfB1 ARG 8 H 0.05 0.09 -0.54 -0.55 8.46 7.51 3glfB1 ARG 8 HA 0.02 0.05 0.47 -0.75 4.34 4.12 3glfB1 ARG 8 HB2 0.01 0.17 0.04 -0.04 1.90 2.08 3glfB1 ARG 8 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 3glfB1 ARG 8 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.50 3glfB1 ARG 8 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.50 3glfB1 ARG 8 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 3glfB1 ARG 8 HD3 0.00 0.08 -0.02 -0.04 3.22 3.24 3glfB1 LYS 9 H 0.05 0.48 0.06 -0.55 8.42 8.45 3glfB1 LYS 9 HA -0.12 0.05 0.28 -0.75 4.32 3.77 3glfB1 LYS 9 HB2 -0.04 0.09 0.11 -0.04 1.87 1.99 3glfB1 LYS 9 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.78 3glfB1 LYS 9 HG2 -0.65 -0.00 -0.14 -0.04 1.46 0.63 3glfB1 LYS 9 HG3 -0.23 -0.01 0.01 -0.04 1.46 1.20 3glfB1 LYS 9 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 3glfB1 LYS 9 HD3 -0.46 -0.03 -0.09 -0.04 1.68 1.06 3glfB1 LYS 9 HE2 -0.23 -0.01 -0.05 -0.04 2.99 2.65 3glfB1 LYS 9 HE3 -0.14 -0.00 -0.03 -0.04 2.99 2.78 3glfB1 TRP 10 H 0.25 0.41 -0.18 -0.55 7.97 7.90 3glfB1 TRP 10 HA -0.04 0.15 0.34 -0.75 4.62 4.32 3glfB1 TRP 10 HB2 -0.04 0.06 0.03 -0.04 3.23 3.24 3glfB1 TRP 10 HB3 -0.07 -0.06 0.14 -0.04 3.23 3.20 3glfB1 TRP 10 HD1 -0.02 0.00 0.04 -0.04 7.22 7.20 3glfB1 TRP 10 HE1 0.00 0.02 -0.07 -0.04 10.20 10.12 3glfB1 TRP 10 HE3 -0.12 0.01 -0.02 -0.04 7.59 7.42 3glfB1 TRP 10 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.39 3glfB1 TRP 10 HZ3 -0.11 -0.03 -0.05 -0.04 7.13 6.91 3glfB1 TRP 10 HH2 0.09 -0.00 -0.04 -0.04 7.19 7.19 3glfB1 ARG 11 H 0.02 0.39 -0.63 -0.55 8.46 7.69 3glfB1 ARG 11 HA 0.03 -0.05 0.51 -0.75 4.34 4.07 3glfB1 ARG 11 HB2 0.00 0.03 0.08 -0.04 1.90 1.96 3glfB1 ARG 11 HB3 -0.02 0.11 0.06 -0.04 1.80 1.90 3glfB1 ARG 11 HG2 -0.03 0.16 -0.21 -0.04 1.67 1.55 3glfB1 ARG 11 HG3 -0.02 -0.20 -0.01 -0.04 1.67 1.39 3glfB1 ARG 11 HD2 -0.03 0.11 -0.07 -0.04 3.22 3.19 3glfB1 ARG 11 HD3 -0.04 -0.08 -0.09 -0.04 3.22 2.97 3glfB1 PRO 12 HA 0.01 0.01 0.26 -0.51 4.44 4.20 3glfB1 PRO 12 HB2 -0.04 0.00 -0.14 -0.04 2.28 2.06 3glfB1 PRO 12 HB3 -0.01 0.01 -0.24 -0.04 2.02 1.74 3glfB1 PRO 12 HG2 -0.06 -0.09 0.01 -0.04 2.03 1.85 3glfB1 PRO 12 HG3 -0.01 0.15 0.06 -0.04 2.03 2.20 3glfB1 PRO 12 HD2 -0.03 0.00 0.10 -0.04 3.68 3.70 3glfB1 PRO 12 HD3 0.01 0.12 0.29 -0.04 3.65 4.03 3glfB1 GLN 13 H -0.01 0.06 0.16 -0.55 8.47 8.14 3glfB1 GLN 13 HA -0.02 0.25 0.82 -0.75 4.36 4.66 3glfB1 GLN 13 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.03 3glfB1 GLN 13 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 3glfB1 GLN 13 HG2 -0.06 0.05 -0.01 -0.04 2.40 2.34 3glfB1 GLN 13 HG3 -0.07 -0.02 0.00 -0.04 2.39 2.27 3glfB1 GLN 13 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 3glfB1 GLN 13 HE22 -0.08 0.11 0.02 -0.04 7.69 7.69 3glfB1 THR 14 H 0.02 0.04 0.03 -0.55 8.28 7.82 3glfB1 THR 14 HA 0.07 0.23 0.72 -0.75 4.39 4.66 3glfB1 THR 14 HB 0.04 -0.11 -0.00 -0.04 4.32 4.21 3glfB1 THR 14 HG23 0.05 -0.05 -0.02 -0.04 1.22 1.16 3glfB1 PHE 15 H 0.27 0.25 0.09 -0.55 8.34 8.40 3glfB1 PHE 15 HA -0.05 0.10 0.46 -0.75 4.62 4.37 3glfB1 PHE 15 HB2 -0.03 0.07 0.21 -0.04 3.15 3.35 3glfB1 PHE 15 HB3 -0.04 0.01 -0.02 -0.04 3.06 2.97 3glfB1 PHE 15 HD2 -0.06 -0.07 -0.06 -0.04 7.28 7.05 3glfB1 PHE 15 HE2 -0.08 -0.08 -0.08 -0.04 7.38 7.11 3glfB1 PHE 15 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 3glfB1 ALA 16 H 0.12 0.10 -0.08 -0.55 8.40 8.00 3glfB1 ALA 16 HA 0.05 0.07 0.39 -0.75 4.34 4.09 3glfB1 ALA 16 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 3glfB1 ASP 17 H 0.04 0.01 -0.58 -0.55 8.40 7.33 3glfB1 ASP 17 HA 0.02 0.04 0.22 -0.75 4.63 4.16 3glfB1 ASP 17 HB2 0.02 0.15 0.05 -0.04 2.71 2.89 3glfB1 ASP 17 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3glfB1 VAL 18 H -0.04 0.50 -0.42 -0.55 8.24 7.73 3glfB1 VAL 18 HA -0.07 0.01 0.59 -0.75 4.13 3.92 3glfB1 VAL 18 HB -0.19 0.14 0.11 -0.04 2.12 2.14 3glfB1 VAL 18 HG13 -0.16 -0.02 -0.19 -0.04 0.97 0.56 3glfB1 VAL 18 HG23 -0.17 -0.02 -0.06 -0.04 0.95 0.66 3glfB1 VAL 19 H -0.06 0.08 0.18 -0.55 8.24 7.89 3glfB1 VAL 19 HA -0.06 0.09 0.67 -0.75 4.13 4.08 3glfB1 VAL 19 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 3glfB1 VAL 19 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 3glfB1 VAL 19 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 3glfB1 GLY 20 H -0.05 0.13 0.19 -0.55 8.43 8.16 3glfB1 GLY 20 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 3glfB1 GLY 20 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.79 3glfB1 GLN 21 H 0.03 0.06 0.24 -0.55 8.47 8.26 3glfB1 GLN 21 HA -0.05 -0.03 0.40 -0.75 4.36 3.93 3glfB1 GLN 21 HB2 -0.13 0.46 -0.21 -0.04 2.15 2.23 3glfB1 GLN 21 HB3 -0.17 -0.11 0.20 -0.04 2.02 1.90 3glfB1 GLN 21 HG2 -0.05 0.08 -0.08 -0.04 2.40 2.30 3glfB1 GLN 21 HG3 -0.08 0.11 0.04 -0.04 2.39 2.41 3glfB1 GLN 21 HE21 0.11 -0.54 0.25 -0.04 6.97 6.75 3glfB1 GLN 21 HE22 0.06 -0.10 0.20 -0.04 7.69 7.80 3glfB1 GLU 22 H 0.05 0.06 -0.01 -0.55 8.60 8.16 3glfB1 GLU 22 HA -0.07 0.17 -0.01 -0.75 4.29 3.63 3glfB1 GLU 22 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 3glfB1 GLU 22 HB3 0.01 0.07 0.05 -0.04 1.99 2.09 3glfB1 GLU 22 HG2 -0.02 0.16 -0.07 -0.04 2.34 2.37 3glfB1 GLU 22 HG3 -0.02 -0.17 -0.48 -0.04 2.34 1.63 3glfB1 HIS 23 H -0.01 0.05 -0.26 -0.55 8.41 7.65 3glfB1 HIS 23 HA 0.04 0.15 0.46 -0.75 4.63 4.54 3glfB1 HIS 23 HB2 0.07 0.09 0.12 -0.04 3.26 3.51 3glfB1 HIS 23 HB3 0.04 -0.01 0.06 -0.04 3.20 3.25 3glfB1 HIS 23 HD2 0.15 0.04 -0.15 -0.04 6.97 6.96 3glfB1 HIS 23 HE1 0.02 -0.13 0.10 -0.04 7.75 7.70 3glfB1 VAL 24 H -0.42 0.36 -0.29 -0.55 8.24 7.35 3glfB1 VAL 24 HA -0.18 0.25 0.95 -0.75 4.13 4.40 3glfB1 VAL 24 HB -0.31 0.14 0.15 -0.04 2.12 2.06 3glfB1 VAL 24 HG13 -0.29 0.01 -0.21 -0.04 0.97 0.44 3glfB1 VAL 24 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 3glfB1 LEU 25 H -0.22 0.41 0.13 -0.55 8.37 8.15 3glfB1 LEU 25 HA -0.15 0.05 0.40 -0.75 4.35 3.91 3glfB1 LEU 25 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.58 3glfB1 LEU 25 HB3 -0.10 0.01 0.02 -0.04 1.64 1.54 3glfB1 LEU 25 HG -0.26 0.11 0.08 -0.04 1.64 1.53 3glfB1 LEU 25 HD13 -0.24 0.01 -0.04 -0.04 0.93 0.61 3glfB1 LEU 25 HD23 -0.76 -0.02 -0.00 -0.04 0.89 0.07 3glfB1 THR 26 H -0.02 0.49 -0.10 -0.55 8.28 8.10 3glfB1 THR 26 HA 0.06 0.02 0.35 -0.75 4.39 4.07 3glfB1 THR 26 HB 0.05 0.05 0.10 -0.04 4.32 4.48 3glfB1 THR 26 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 3glfB1 ALA 27 H 0.02 0.15 -0.61 -0.55 8.40 7.41 3glfB1 ALA 27 HA 0.10 0.07 0.46 -0.75 4.34 4.21 3glfB1 ALA 27 HB3 0.19 0.03 0.04 -0.04 1.41 1.62 3glfB1 LEU 28 H -0.06 0.53 -0.09 -0.55 8.37 8.21 3glfB1 LEU 28 HA 0.10 0.09 0.58 -0.75 4.35 4.37 3glfB1 LEU 28 HB2 0.08 0.02 0.22 -0.04 1.64 1.92 3glfB1 LEU 28 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.70 3glfB1 LEU 28 HG -0.35 0.12 -0.03 -0.04 1.64 1.33 3glfB1 LEU 28 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 3glfB1 LEU 28 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3glfB1 ALA 29 H 0.15 0.72 0.10 -0.55 8.40 8.82 3glfB1 ALA 29 HA 0.01 -0.05 0.36 -0.75 4.34 3.90 3glfB1 ALA 29 HB3 0.09 0.00 0.09 -0.04 1.41 1.55 3glfB1 ASN 30 H 0.07 0.55 -0.19 -0.55 8.53 8.41 3glfB1 ASN 30 HA 0.04 -0.05 0.34 -0.75 4.76 4.34 3glfB1 ASN 30 HB2 0.08 0.13 0.13 -0.04 2.88 3.18 3glfB1 ASN 30 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.79 3glfB1 ASN 30 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 3glfB1 ASN 30 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 3glfB1 GLY 31 H 0.11 0.42 -0.33 -0.55 8.43 8.09 3glfB1 GLY 31 HA2 0.12 -0.06 0.31 -0.51 4.01 3.87 3glfB1 GLY 31 HA3 0.18 0.15 0.30 -0.51 4.01 4.12 3glfB1 LEU 32 H 0.07 0.59 -0.18 -0.55 8.37 8.31 3glfB1 LEU 32 HA 0.05 0.05 0.37 -0.75 4.35 4.06 3glfB1 LEU 32 HB2 -0.02 0.02 0.01 -0.04 1.64 1.62 3glfB1 LEU 32 HB3 -0.02 -0.04 -0.31 -0.04 1.64 1.24 3glfB1 LEU 32 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 3glfB1 LEU 32 HD13 -0.09 0.00 -0.26 -0.04 0.93 0.54 3glfB1 LEU 32 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.65 3glfB1 SER 33 H 0.01 0.44 0.00 -0.55 8.46 8.36 3glfB1 SER 33 HA 0.01 -0.02 0.40 -0.75 4.49 4.13 3glfB1 SER 33 HB2 0.01 -0.14 0.08 -0.04 3.95 3.86 3glfB1 SER 33 HB3 0.03 0.11 0.17 -0.04 3.93 4.20 3glfB1 LEU 34 H 0.05 0.77 -0.18 -0.55 8.37 8.46 3glfB1 LEU 34 HA 0.03 0.10 0.63 -0.75 4.35 4.36 3glfB1 LEU 34 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 3glfB1 LEU 34 HB3 0.04 -0.06 0.16 -0.04 1.64 1.74 3glfB1 LEU 34 HG 0.04 0.11 0.05 -0.04 1.64 1.79 3glfB1 LEU 34 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 3glfB1 LEU 34 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 3glfB1 GLY 35 H 0.05 0.60 -0.37 -0.55 8.43 8.17 3glfB1 GLY 35 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 3glfB1 GLY 35 HA3 0.05 -0.05 0.24 -0.51 4.01 3.74 3glfB1 ARG 36 H 0.08 0.36 -0.23 -0.55 8.46 8.11 3glfB1 ARG 36 HA 0.02 0.16 0.80 -0.75 4.34 4.57 3glfB1 ARG 36 HB2 0.11 -0.06 0.18 -0.04 1.90 2.09 3glfB1 ARG 36 HB3 0.01 -0.07 0.08 -0.04 1.80 1.78 3glfB1 ARG 36 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 3glfB1 ARG 36 HG3 0.05 0.17 -0.07 -0.04 1.67 1.77 3glfB1 ARG 36 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.19 3glfB1 ARG 36 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 3glfB1 ILE 37 H 0.08 0.33 -0.06 -0.55 8.25 8.05 3glfB1 ILE 37 HA 0.38 0.09 0.87 -0.75 4.18 4.77 3glfB1 ILE 37 HB 0.09 0.06 0.03 -0.04 1.89 2.02 3glfB1 ILE 37 HG12 0.11 0.02 -0.19 -0.04 1.49 1.38 3glfB1 ILE 37 HG13 0.10 0.02 -0.06 -0.04 1.21 1.23 3glfB1 ILE 37 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 3glfB1 ILE 37 HD13 0.08 0.01 -0.30 -0.04 0.88 0.63 3glfB1 HIS 38 H 0.89 0.07 0.09 -0.55 8.41 8.92 3glfB1 HIS 38 HA 0.14 0.10 0.41 -0.75 4.63 4.54 3glfB1 HIS 38 HB2 -0.41 -0.03 0.04 -0.04 3.26 2.83 3glfB1 HIS 38 HB3 -0.14 0.01 0.15 -0.04 3.20 3.18 3glfB1 HIS 38 HD2 -0.11 0.00 -0.00 -0.04 6.97 6.82 3glfB1 HIS 38 HE1 0.09 0.10 0.03 -0.04 7.75 7.92 3glfB1 HIS 39 H 0.38 0.14 0.21 -0.55 8.41 8.60 3glfB1 HIS 39 HA 0.13 0.21 0.49 -0.75 4.63 4.70 3glfB1 HIS 39 HB2 0.14 0.05 0.18 -0.04 3.26 3.59 3glfB1 HIS 39 HB3 0.10 0.06 0.18 -0.04 3.20 3.49 3glfB1 HIS 39 HD2 0.07 0.04 0.07 -0.04 6.97 7.11 3glfB1 HIS 39 HE1 0.02 -0.07 0.04 -0.04 7.75 7.69 3glfB1 ALA 40 H -0.13 -0.03 -0.37 -0.55 8.40 7.33 3glfB1 ALA 40 HA 0.24 0.12 0.87 -0.75 4.34 4.83 3glfB1 ALA 40 HB3 -0.03 0.08 -0.04 -0.04 1.41 1.37 3glfB1 TYR 41 H 0.34 0.65 0.41 -0.55 8.29 9.14 3glfB1 TYR 41 HA -0.13 0.21 0.96 -0.75 4.56 4.85 3glfB1 TYR 41 HB2 0.09 -0.03 0.10 -0.04 3.06 3.19 3glfB1 TYR 41 HB3 -0.30 -0.04 0.03 -0.04 2.98 2.63 3glfB1 TYR 41 HD2 0.05 -0.07 -0.16 -0.04 7.15 6.94 3glfB1 TYR 41 HE2 0.09 0.19 -0.06 -0.04 6.85 7.02 3glfB1 LEU 42 H -0.19 0.58 0.21 -0.55 8.37 8.42 3glfB1 LEU 42 HA 0.05 0.31 1.04 -0.75 4.35 5.00 3glfB1 LEU 42 HB2 -0.03 0.05 -0.14 -0.04 1.64 1.48 3glfB1 LEU 42 HB3 -0.10 -0.01 -0.08 -0.04 1.64 1.41 3glfB1 LEU 42 HG 0.00 -0.10 -0.39 -0.04 1.64 1.12 3glfB1 LEU 42 HD13 0.09 0.03 -0.22 -0.04 0.93 0.79 3glfB1 LEU 42 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.67 3glfB1 PHE 43 H 0.26 0.78 0.37 -0.55 8.34 9.20 3glfB1 PHE 43 HA 0.13 0.30 1.22 -0.75 4.62 5.52 3glfB1 PHE 43 HB2 0.05 -0.09 0.13 -0.04 3.15 3.20 3glfB1 PHE 43 HB3 0.04 -0.06 0.02 -0.04 3.06 3.02 3glfB1 PHE 43 HD2 0.06 0.01 -0.11 -0.04 7.28 7.20 3glfB1 PHE 43 HE2 -0.08 0.01 -0.12 -0.04 7.38 7.15 3glfB1 PHE 43 HZ -0.07 0.04 -0.12 -0.04 7.32 7.13 3glfB1 SER 44 H 0.16 0.65 0.40 -0.55 8.46 9.12 3glfB1 SER 44 HA 0.12 0.36 1.03 -0.75 4.49 5.25 3glfB1 SER 44 HB2 0.18 -0.03 0.13 -0.04 3.95 4.20 3glfB1 SER 44 HB3 0.12 -0.02 -0.09 -0.04 3.93 3.90 3glfB1 GLY 45 H 0.06 0.35 0.35 -0.55 8.43 8.64 3glfB1 GLY 45 HA2 -0.22 0.08 0.38 -0.51 4.01 3.74 3glfB1 GLY 45 HA3 -0.20 0.16 0.78 -0.51 4.01 4.24 3glfB1 THR 46 H -0.04 0.19 0.06 -0.55 8.28 7.94 3glfB1 THR 46 HA 0.01 0.19 0.70 -0.75 4.39 4.55 3glfB1 THR 46 HB 0.00 0.13 -0.14 -0.04 4.32 4.27 3glfB1 THR 46 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 3glfB1 ARG 47 H 0.01 0.15 0.17 -0.55 8.46 8.24 3glfB1 ARG 47 HA 0.01 -0.06 0.38 -0.75 4.34 3.91 3glfB1 ARG 47 HB2 0.01 0.02 0.08 -0.04 1.90 1.96 3glfB1 ARG 47 HB3 0.01 0.04 0.19 -0.04 1.80 2.00 3glfB1 ARG 47 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 3glfB1 ARG 47 HG3 0.00 0.07 0.03 -0.04 1.67 1.73 3glfB1 ARG 47 HD2 0.00 0.07 0.07 -0.04 3.22 3.33 3glfB1 ARG 47 HD3 0.01 -0.20 0.11 -0.04 3.22 3.10 3glfB1 GLY 48 H 0.00 0.04 0.20 -0.55 8.43 8.13 3glfB1 GLY 48 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 3glfB1 GLY 48 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.76 3glfB1 VAL 49 H -0.02 -0.03 0.10 -0.55 8.24 7.74 3glfB1 VAL 49 HA -0.03 0.15 1.02 -0.75 4.13 4.53 3glfB1 VAL 49 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 3glfB1 VAL 49 HG13 -0.03 0.06 0.07 -0.04 0.97 1.02 3glfB1 VAL 49 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.79 3glfB1 GLY 50 H -0.04 -0.16 0.12 -0.55 8.43 7.80 3glfB1 GLY 50 HA2 -0.07 0.04 0.25 -0.51 4.01 3.71 3glfB1 GLY 50 HA3 -0.09 0.37 0.84 -0.51 4.01 4.61 3glfB1 LYS 51 H -0.04 -0.04 0.03 -0.55 8.42 7.81 3glfB1 LYS 51 HA -0.05 0.19 0.23 -0.75 4.32 3.94 3glfB1 LYS 51 HB2 0.01 -0.16 0.04 -0.04 1.87 1.72 3glfB1 LYS 51 HB3 0.05 0.08 -0.11 -0.04 1.79 1.77 3glfB1 LYS 51 HG2 0.11 0.09 -0.37 -0.04 1.46 1.25 3glfB1 LYS 51 HG3 0.02 -0.05 -0.28 -0.04 1.46 1.11 3glfB1 LYS 51 HD2 0.11 0.19 -0.06 -0.04 1.69 1.89 3glfB1 LYS 51 HD3 0.06 -0.01 -0.32 -0.04 1.68 1.36 3glfB1 LYS 51 HE2 0.06 -0.11 -0.20 -0.04 2.99 2.69 3glfB1 LYS 51 HE3 0.06 0.02 -0.37 -0.04 2.99 2.67 3glfB1 THR 52 H -0.05 0.03 -0.06 -0.55 8.28 7.65 3glfB1 THR 52 HA -0.09 0.18 0.33 -0.75 4.39 4.05 3glfB1 THR 52 HB -0.03 0.12 0.01 -0.04 4.32 4.39 3glfB1 THR 52 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 3glfB1 SER 53 H -0.10 -0.13 -0.47 -0.55 8.46 7.21 3glfB1 SER 53 HA -0.09 0.17 0.25 -0.75 4.49 4.06 3glfB1 SER 53 HB2 -0.11 -0.06 0.06 -0.04 3.95 3.80 3glfB1 SER 53 HB3 -0.09 0.18 -0.02 -0.04 3.93 3.95 3glfB1 ILE 54 H -0.25 0.63 -0.14 -0.55 8.25 7.93 3glfB1 ILE 54 HA -0.29 0.06 0.42 -0.75 4.18 3.62 3glfB1 ILE 54 HB -0.57 0.09 0.04 -0.04 1.89 1.42 3glfB1 ILE 54 HG12 -0.34 -0.01 -0.01 -0.04 1.49 1.08 3glfB1 ILE 54 HG13 -0.25 0.17 0.10 -0.04 1.21 1.20 3glfB1 ILE 54 HG23 -0.42 -0.02 -0.08 -0.04 0.93 0.37 3glfB1 ILE 54 HD13 -0.25 -0.01 -0.02 -0.04 0.88 0.55 3glfB1 ALA 55 H -0.39 0.27 -0.41 -0.55 8.40 7.32 3glfB1 ALA 55 HA -0.39 0.02 0.32 -0.75 4.34 3.54 3glfB1 ALA 55 HB3 -0.14 0.04 0.01 -0.04 1.41 1.28 3glfB1 ARG 56 H -0.13 0.49 -0.26 -0.55 8.46 8.01 3glfB1 ARG 56 HA -0.07 0.03 0.34 -0.75 4.34 3.89 3glfB1 ARG 56 HB2 -0.07 0.14 0.04 -0.04 1.90 1.98 3glfB1 ARG 56 HB3 -0.06 0.00 -0.03 -0.04 1.80 1.67 3glfB1 ARG 56 HG2 -0.04 -0.03 -0.05 -0.04 1.67 1.50 3glfB1 ARG 56 HG3 -0.06 0.06 -0.01 -0.04 1.67 1.62 3glfB1 ARG 56 HD2 -0.04 0.03 -0.08 -0.04 3.22 3.09 3glfB1 ARG 56 HD3 -0.03 0.08 -0.07 -0.04 3.22 3.16 3glfB1 LEU 57 H -0.09 0.28 -0.35 -0.55 8.37 7.67 3glfB1 LEU 57 HA 0.04 0.08 0.55 -0.75 4.35 4.26 3glfB1 LEU 57 HB2 0.10 0.03 0.09 -0.04 1.64 1.82 3glfB1 LEU 57 HB3 0.67 -0.09 -0.10 -0.04 1.64 2.08 3glfB1 LEU 57 HG -0.09 0.26 -0.04 -0.04 1.64 1.73 3glfB1 LEU 57 HD13 -0.07 -0.05 -0.36 -0.04 0.93 0.41 3glfB1 LEU 57 HD23 0.01 0.05 -0.29 -0.04 0.89 0.62 3glfB1 LEU 58 H -0.01 0.62 -0.01 -0.55 8.37 8.42 3glfB1 LEU 58 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 3glfB1 LEU 58 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 3glfB1 LEU 58 HB3 -0.07 0.15 -0.01 -0.04 1.64 1.67 3glfB1 LEU 58 HG -0.18 0.04 -0.15 -0.04 1.64 1.31 3glfB1 LEU 58 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 3glfB1 LEU 58 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 3glfB1 ALA 59 H -0.06 0.30 -0.61 -0.55 8.40 7.48 3glfB1 ALA 59 HA -0.07 0.08 0.34 -0.75 4.34 3.94 3glfB1 ALA 59 HB3 -0.07 0.04 -0.00 -0.04 1.41 1.33 3glfB1 LYS 60 H -0.08 0.41 -0.13 -0.55 8.42 8.07 3glfB1 LYS 60 HA -0.18 0.01 0.44 -0.75 4.32 3.84 3glfB1 LYS 60 HB2 -0.07 0.18 0.25 -0.04 1.87 2.20 3glfB1 LYS 60 HB3 -0.10 -0.22 0.01 -0.04 1.79 1.44 3glfB1 LYS 60 HG2 -0.14 -0.09 0.08 -0.04 1.46 1.27 3glfB1 LYS 60 HG3 -0.10 0.23 0.11 -0.04 1.46 1.66 3glfB1 LYS 60 HD2 -0.03 0.06 0.05 -0.04 1.69 1.72 3glfB1 LYS 60 HD3 -0.06 -0.21 0.05 -0.04 1.68 1.42 3glfB1 LYS 60 HE2 -0.07 -0.01 0.06 -0.04 2.99 2.93 3glfB1 LYS 60 HE3 -0.05 0.06 -0.05 -0.04 2.99 2.91 3glfB1 GLY 61 H -0.10 0.66 0.03 -0.55 8.43 8.48 3glfB1 GLY 61 HA2 -0.13 -0.11 0.51 -0.51 4.01 3.77 3glfB1 GLY 61 HA3 -0.18 0.16 0.35 -0.51 4.01 3.83 3glfB1 LEU 62 H -0.06 0.26 -0.84 -0.55 8.37 7.18 3glfB1 LEU 62 HA 0.04 0.07 0.57 -0.75 4.35 4.27 3glfB1 LEU 62 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 3glfB1 LEU 62 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.51 3glfB1 LEU 62 HG -0.15 0.05 -0.09 -0.04 1.64 1.42 3glfB1 LEU 62 HD13 -0.38 -0.01 -0.14 -0.04 0.93 0.35 3glfB1 LEU 62 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 3glfB1 ASN 63 H -0.03 0.36 -0.24 -0.55 8.53 8.07 3glfB1 ASN 63 HA 0.09 0.11 0.89 -0.75 4.76 5.10 3glfB1 ASN 63 HB2 -0.12 0.30 0.05 -0.04 2.88 3.07 3glfB1 ASN 63 HB3 -0.10 -0.17 0.05 -0.04 2.79 2.53 3glfB1 ASN 63 HD21 0.24 0.47 0.10 -0.04 7.03 7.80 3glfB1 ASN 63 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 3glfB1 CYS 64 H -0.03 0.23 -0.10 -0.55 8.50 8.05 3glfB1 CYS 64 HA -0.06 -0.09 0.30 -0.75 4.58 3.97 3glfB1 CYS 64 HB2 -0.07 0.15 0.11 -0.04 2.97 3.12 3glfB1 CYS 64 HB3 -0.04 0.31 0.04 -0.04 2.97 3.24 3glfB1 GLU 65 H -0.02 -0.05 0.21 -0.55 8.60 8.19 3glfB1 GLU 65 HA 0.00 0.23 0.52 -0.75 4.29 4.29 3glfB1 GLU 65 HB2 -0.01 -0.19 0.19 -0.04 2.09 2.05 3glfB1 GLU 65 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 3glfB1 GLU 65 HG2 0.02 0.19 0.09 -0.04 2.34 2.61 3glfB1 GLU 65 HG3 0.02 -0.16 0.10 -0.04 2.34 2.26 3glfB1 THR 66 H -0.02 -0.10 -0.03 -0.55 8.28 7.58 3glfB1 THR 66 HA -0.01 0.10 0.54 -0.75 4.39 4.27 3glfB1 THR 66 HB -0.02 0.06 0.05 -0.04 4.32 4.37 3glfB1 THR 66 HG23 -0.02 -0.04 0.07 -0.04 1.22 1.18 3glfB1 GLY 67 H -0.02 -0.05 -0.63 -0.55 8.43 7.19 3glfB1 GLY 67 HA2 -0.00 0.10 0.13 -0.51 4.01 3.73 3glfB1 GLY 67 HA3 -0.00 0.22 0.71 -0.51 4.01 4.42 3glfB1 ILE 68 H 0.02 0.13 0.05 -0.55 8.25 7.90 3glfB1 ILE 68 HA 0.03 0.22 0.46 -0.75 4.18 4.13 3glfB1 ILE 68 HB 0.05 -0.01 0.13 -0.04 1.89 2.02 3glfB1 ILE 68 HG12 0.19 0.14 0.04 -0.04 1.49 1.82 3glfB1 ILE 68 HG13 0.06 -0.12 0.11 -0.04 1.21 1.23 3glfB1 ILE 68 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 3glfB1 ILE 68 HD13 0.18 0.01 0.03 -0.04 0.88 1.06 3glfB1 THR 69 H -0.05 0.54 0.39 -0.55 8.28 8.61 3glfB1 THR 69 HA -0.05 0.20 0.87 -0.75 4.39 4.65 3glfB1 THR 69 HB -0.05 0.19 -0.37 -0.04 4.32 4.05 3glfB1 THR 69 HG23 -0.11 0.01 -0.31 -0.04 1.22 0.77 3glfB1 ALA 70 H -0.10 0.20 0.14 -0.55 8.40 8.09 3glfB1 ALA 70 HA -0.37 0.14 0.60 -0.75 4.34 3.95 3glfB1 ALA 70 HB3 -0.09 0.04 0.11 -0.04 1.41 1.44 3glfB1 THR 71 H -0.15 0.04 -0.27 -0.55 8.28 7.35 3glfB1 THR 71 HA -0.16 0.15 0.92 -0.75 4.39 4.54 3glfB1 THR 71 HB -0.05 0.04 0.16 -0.04 4.32 4.42 3glfB1 THR 71 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.01 3glfB1 PRO 72 HA -0.10 0.02 0.31 -0.51 4.44 4.16 3glfB1 PRO 72 HB2 -0.09 -0.01 -0.07 -0.04 2.28 2.07 3glfB1 PRO 72 HB3 -0.13 0.07 -0.15 -0.04 2.02 1.77 3glfB1 PRO 72 HG2 -0.16 -0.05 -0.01 -0.04 2.03 1.78 3glfB1 PRO 72 HG3 -0.26 0.08 -0.01 -0.04 2.03 1.81 3glfB1 PRO 72 HD2 -0.52 0.29 -0.55 -0.04 3.68 2.86 3glfB1 PRO 72 HD3 -0.34 0.38 -0.25 -0.04 3.65 3.40 3glfB1 CYS 73 H -0.06 -0.03 0.19 -0.55 8.50 8.06 3glfB1 CYS 73 HA -0.03 0.32 0.54 -0.75 4.58 4.66 3glfB1 CYS 73 HB2 -0.02 0.08 0.12 -0.04 2.97 3.10 3glfB1 CYS 73 HB3 -0.03 0.12 0.09 -0.04 2.97 3.11 3glfB1 GLY 74 H -0.05 -0.01 0.03 -0.55 8.43 7.86 3glfB1 GLY 74 HA2 -0.04 0.07 0.21 -0.51 4.01 3.74 3glfB1 GLY 74 HA3 -0.03 0.18 0.25 -0.51 4.01 3.90 3glfB1 VAL 75 H -0.03 -0.23 -0.39 -0.55 8.24 7.05 3glfB1 VAL 75 HA -0.02 0.31 0.93 -0.75 4.13 4.60 3glfB1 VAL 75 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 3glfB1 VAL 75 HG13 -0.02 0.13 -0.15 -0.04 0.97 0.89 3glfB1 VAL 75 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.77 3glfB1 CYS 76 H -0.02 -0.10 0.09 -0.55 8.50 7.92 3glfB1 CYS 76 HA -0.01 0.18 0.41 -0.75 4.58 4.41 3glfB1 CYS 76 HB2 -0.00 0.09 0.18 -0.04 2.97 3.19 3glfB1 CYS 76 HB3 -0.01 0.09 0.17 -0.04 2.97 3.18 3glfB1 ASP 77 H 0.01 0.19 0.18 -0.55 8.40 8.23 3glfB1 ASP 77 HA 0.02 0.14 0.42 -0.75 4.63 4.46 3glfB1 ASP 77 HB2 0.04 -0.04 0.18 -0.04 2.71 2.84 3glfB1 ASP 77 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 3glfB1 ASN 78 H 0.05 0.08 -0.15 -0.55 8.53 7.96 3glfB1 ASN 78 HA 0.20 0.10 0.34 -0.75 4.76 4.64 3glfB1 ASN 78 HB2 -0.02 -0.18 0.01 -0.04 2.88 2.65 3glfB1 ASN 78 HB3 -0.21 0.11 -0.10 -0.04 2.79 2.55 3glfB1 ASN 78 HD21 0.20 0.09 -0.10 -0.04 7.03 7.18 3glfB1 ASN 78 HD22 0.09 0.34 0.00 -0.04 7.74 8.13 3glfB1 CYS 79 H -0.04 0.17 -0.37 -0.55 8.50 7.70 3glfB1 CYS 79 HA -0.13 0.18 0.55 -0.75 4.58 4.42 3glfB1 CYS 79 HB2 -0.05 -0.08 -0.01 -0.04 2.97 2.79 3glfB1 CYS 79 HB3 -0.06 0.07 -0.03 -0.04 2.97 2.91 3glfB1 ARG 80 H -0.02 0.48 -0.20 -0.55 8.46 8.17 3glfB1 ARG 80 HA -0.03 0.12 0.56 -0.75 4.34 4.24 3glfB1 ARG 80 HB2 -0.01 0.05 0.01 -0.04 1.90 1.91 3glfB1 ARG 80 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 3glfB1 ARG 80 HG2 -0.03 0.02 0.05 -0.04 1.67 1.67 3glfB1 ARG 80 HG3 -0.02 0.00 -0.08 -0.04 1.67 1.53 3glfB1 ARG 80 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 3glfB1 ARG 80 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3glfB1 GLU 81 H 0.03 0.58 -0.16 -0.55 8.60 8.50 3glfB1 GLU 81 HA 0.05 0.01 0.33 -0.75 4.29 3.94 3glfB1 GLU 81 HB2 0.18 0.05 0.13 -0.04 2.09 2.42 3glfB1 GLU 81 HB3 0.34 -0.05 -0.10 -0.04 1.99 2.15 3glfB1 GLU 81 HG2 0.08 0.10 0.10 -0.04 2.34 2.58 3glfB1 GLU 81 HG3 0.07 -0.02 0.04 -0.04 2.34 2.39 3glfB1 ILE 82 H -0.06 0.26 -0.54 -0.55 8.25 7.36 3glfB1 ILE 82 HA 0.02 0.04 0.38 -0.75 4.18 3.87 3glfB1 ILE 82 HB -0.15 0.05 0.09 -0.04 1.89 1.84 3glfB1 ILE 82 HG12 -0.30 -0.10 -0.09 -0.04 1.49 0.96 3glfB1 ILE 82 HG13 -0.57 0.39 0.07 -0.04 1.21 1.07 3glfB1 ILE 82 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.71 3glfB1 ILE 82 HD13 -0.56 -0.03 -0.15 -0.04 0.88 0.10 3glfB1 GLU 83 H -0.05 0.45 -0.07 -0.55 8.60 8.39 3glfB1 GLU 83 HA -0.04 0.01 0.34 -0.75 4.29 3.84 3glfB1 GLU 83 HB2 -0.04 0.07 0.19 -0.04 2.09 2.26 3glfB1 GLU 83 HB3 -0.03 0.05 0.16 -0.04 1.99 2.12 3glfB1 GLU 83 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.18 3glfB1 GLU 83 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 3glfB1 GLN 84 H -0.01 0.38 -0.57 -0.55 8.47 7.73 3glfB1 GLN 84 HA -0.02 0.02 0.32 -0.75 4.36 3.93 3glfB1 GLN 84 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 3glfB1 GLN 84 HB3 -0.00 -0.09 -0.02 -0.04 2.02 1.86 3glfB1 GLN 84 HG2 -0.01 0.20 0.01 -0.04 2.40 2.55 3glfB1 GLN 84 HG3 0.00 -0.10 -0.12 -0.04 2.39 2.13 3glfB1 GLN 84 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 3glfB1 GLN 84 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.55 3glfB1 GLY 85 H 0.02 0.33 -0.20 -0.55 8.43 8.03 3glfB1 GLY 85 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 3glfB1 GLY 85 HA3 0.00 0.09 0.65 -0.51 4.01 4.24 3glfB1 ARG 86 H 0.03 0.14 0.01 -0.55 8.46 8.09 3glfB1 ARG 86 HA 0.02 0.19 0.77 -0.75 4.34 4.57 3glfB1 ARG 86 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 3glfB1 ARG 86 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.78 3glfB1 ARG 86 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.59 3glfB1 ARG 86 HG3 -0.00 -0.00 -0.18 -0.04 1.67 1.45 3glfB1 ARG 86 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3glfB1 ARG 86 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3glfB1 PHE 87 H 0.12 0.40 0.09 -0.55 8.34 8.39 3glfB1 PHE 87 HA -0.02 0.10 0.80 -0.75 4.62 4.75 3glfB1 PHE 87 HB2 -0.02 0.04 -0.40 -0.04 3.15 2.72 3glfB1 PHE 87 HB3 -0.03 0.07 0.05 -0.04 3.06 3.11 3glfB1 PHE 87 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.09 3glfB1 PHE 87 HE2 -0.01 0.08 -0.12 -0.04 7.38 7.29 3glfB1 PHE 87 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 3glfB1 VAL 88 H -0.42 0.20 0.01 -0.55 8.24 7.48 3glfB1 VAL 88 HA -0.17 0.08 0.21 -0.75 4.13 3.50 3glfB1 VAL 88 HB -0.44 -0.06 -0.01 -0.04 2.12 1.56 3glfB1 VAL 88 HG13 -0.15 0.02 -0.11 -0.04 0.97 0.69 3glfB1 VAL 88 HG23 -0.18 0.02 0.02 -0.04 0.95 0.77 3glfB1 ASP 89 H -0.88 0.01 -0.47 -0.55 8.40 6.52 3glfB1 ASP 89 HA -0.10 0.28 1.00 -0.75 4.63 5.05 3glfB1 ASP 89 HB2 -0.06 -0.12 0.05 -0.04 2.71 2.54 3glfB1 ASP 89 HB3 0.10 0.18 0.26 -0.04 2.70 3.20 3glfB1 LEU 90 H 0.15 0.80 -0.03 -0.55 8.37 8.74 3glfB1 LEU 90 HA 0.04 0.27 0.81 -0.75 4.35 4.71 3glfB1 LEU 90 HB2 0.16 -0.03 0.07 -0.04 1.64 1.81 3glfB1 LEU 90 HB3 0.19 -0.00 0.24 -0.04 1.64 2.02 3glfB1 LEU 90 HG 0.02 -0.06 -0.19 -0.04 1.64 1.37 3glfB1 LEU 90 HD13 -0.01 0.07 -0.04 -0.04 0.93 0.91 3glfB1 LEU 90 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 3glfB1 ILE 91 H -0.20 0.46 -0.02 -0.55 8.25 7.94 3glfB1 ILE 91 HA -0.09 0.12 0.52 -0.75 4.18 3.97 3glfB1 ILE 91 HB -0.50 -0.07 0.18 -0.04 1.89 1.46 3glfB1 ILE 91 HG12 -0.24 0.07 -0.11 -0.04 1.49 1.17 3glfB1 ILE 91 HG13 -0.35 -0.06 -0.18 -0.04 1.21 0.58 3glfB1 ILE 91 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.69 3glfB1 ILE 91 HD13 -1.04 0.01 -0.09 -0.04 0.88 -0.28 3glfB1 GLU 92 H -0.02 0.29 0.18 -0.55 8.60 8.51 3glfB1 GLU 92 HA 0.02 0.15 0.84 -0.75 4.29 4.54 3glfB1 GLU 92 HB2 0.00 0.05 0.04 -0.04 2.09 2.15 3glfB1 GLU 92 HB3 0.00 -0.02 0.21 -0.04 1.99 2.15 3glfB1 GLU 92 HG2 0.01 -0.08 -0.23 -0.04 2.34 2.00 3glfB1 GLU 92 HG3 0.02 0.08 0.00 -0.04 2.34 2.40 3glfB1 ILE 93 H 0.06 0.42 0.22 -0.55 8.25 8.40 3glfB1 ILE 93 HA 0.03 0.08 0.56 -0.75 4.18 4.10 3glfB1 ILE 93 HB 0.10 0.05 0.08 -0.04 1.89 2.08 3glfB1 ILE 93 HG12 0.13 0.02 -0.06 -0.04 1.49 1.54 3glfB1 ILE 93 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 3glfB1 ILE 93 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.68 3glfB1 ILE 93 HD13 0.06 0.06 -0.33 -0.04 0.88 0.63 3glfB1 ASP 94 H 0.01 0.24 0.15 -0.55 8.40 8.25 3glfB1 ASP 94 HA 0.01 0.10 0.80 -0.75 4.63 4.78 3glfB1 ASP 94 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 3glfB1 ASP 94 HB3 0.00 0.04 0.21 -0.04 2.70 2.92 3glfB1 ALA 95 H -0.01 0.51 0.13 -0.55 8.40 8.48 3glfB1 ALA 95 HA -0.02 0.11 0.02 -0.75 4.34 3.69 3glfB1 ALA 95 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 3glfB1 ALA 96 H -0.04 0.06 -0.56 -0.55 8.40 7.31 3glfB1 ALA 96 HA -0.07 0.12 0.41 -0.75 4.34 4.04 3glfB1 ALA 96 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 3glfB1 SER 97 H -0.02 0.40 -0.15 -0.55 8.46 8.14 3glfB1 SER 97 HA -0.01 0.23 0.99 -0.75 4.49 4.94 3glfB1 SER 97 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 3glfB1 SER 97 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 3glfB1 ARG 98 H -0.02 0.21 -0.35 -0.55 8.46 7.75 3glfB1 ARG 98 HA -0.01 0.09 0.71 -0.75 4.34 4.37 3glfB1 ARG 98 HB2 -0.00 0.02 0.00 -0.04 1.90 1.88 3glfB1 ARG 98 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 3glfB1 ARG 98 HG2 -0.00 0.04 -0.29 -0.04 1.67 1.38 3glfB1 ARG 98 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.57 3glfB1 ARG 98 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3glfB1 ARG 98 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.14 3glfB1 THR 99 H -0.03 0.08 -0.16 -0.55 8.28 7.62 3glfB1 THR 99 HA -0.08 0.27 0.78 -0.75 4.39 4.61 3glfB1 THR 99 HB -0.08 0.03 0.01 -0.04 4.32 4.24 3glfB1 THR 99 HG23 -0.05 0.12 -0.19 -0.04 1.22 1.06 3glfB1 LYS 100 H -0.03 0.01 0.01 -0.55 8.42 7.86 3glfB1 LYS 100 HA -0.03 0.08 0.46 -0.75 4.32 4.07 3glfB1 LYS 100 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 3glfB1 LYS 100 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.77 3glfB1 LYS 100 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 3glfB1 LYS 100 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 3glfB1 LYS 100 HD2 -0.02 0.07 0.02 -0.04 1.69 1.72 3glfB1 LYS 100 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 3glfB1 LYS 100 HE2 -0.01 0.06 0.02 -0.04 2.99 3.01 3glfB1 LYS 100 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 3glfB1 VAL 101 H -0.03 0.15 0.17 -0.55 8.24 7.97 3glfB1 VAL 101 HA -0.01 0.23 0.60 -0.75 4.13 4.19 3glfB1 VAL 101 HB -0.02 -0.01 0.10 -0.04 2.12 2.16 3glfB1 VAL 101 HG13 0.03 0.04 -0.27 -0.04 0.97 0.73 3glfB1 VAL 101 HG23 0.08 0.03 -0.26 -0.04 0.95 0.76 3glfB1 GLU 102 H -0.02 0.09 0.03 -0.55 8.60 8.16 3glfB1 GLU 102 HA 0.00 0.11 0.34 -0.75 4.29 3.99 3glfB1 GLU 102 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 3glfB1 GLU 102 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 3glfB1 GLU 102 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.29 3glfB1 GLU 102 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3glfB1 ASP 103 H -0.01 0.01 -0.80 -0.55 8.40 7.05 3glfB1 ASP 103 HA 0.01 0.10 0.28 -0.75 4.63 4.26 3glfB1 ASP 103 HB2 -0.01 0.13 -0.24 -0.04 2.71 2.55 3glfB1 ASP 103 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 3glfB1 THR 104 H -0.00 0.28 -0.11 -0.55 8.28 7.90 3glfB1 THR 104 HA 0.02 0.11 0.73 -0.75 4.39 4.50 3glfB1 THR 104 HB -0.01 -0.05 0.18 -0.04 4.32 4.39 3glfB1 THR 104 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 3glfB1 ARG 105 H 0.01 0.64 -0.06 -0.55 8.46 8.50 3glfB1 ARG 105 HA 0.03 0.08 0.40 -0.75 4.34 4.08 3glfB1 ARG 105 HB2 0.02 0.03 -0.00 -0.04 1.90 1.90 3glfB1 ARG 105 HB3 0.02 0.03 -0.10 -0.04 1.80 1.71 3glfB1 ARG 105 HG2 0.03 0.05 -0.01 -0.04 1.67 1.69 3glfB1 ARG 105 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 3glfB1 ARG 105 HD2 0.02 -0.08 -0.14 -0.04 3.22 2.97 3glfB1 ARG 105 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 3glfB1 ASP 106 H 0.02 0.20 -0.43 -0.55 8.40 7.65 3glfB1 ASP 106 HA 0.03 0.09 0.52 -0.75 4.63 4.52 3glfB1 ASP 106 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 3glfB1 ASP 106 HB3 0.02 0.00 -0.05 -0.04 2.70 2.63 3glfB1 LEU 107 H 0.05 0.45 -0.07 -0.55 8.37 8.25 3glfB1 LEU 107 HA 0.11 0.01 0.43 -0.75 4.35 4.14 3glfB1 LEU 107 HB2 0.08 0.02 0.17 -0.04 1.64 1.87 3glfB1 LEU 107 HB3 0.08 0.10 0.18 -0.04 1.64 1.95 3glfB1 LEU 107 HG 0.22 0.04 -0.28 -0.04 1.64 1.57 3glfB1 LEU 107 HD13 0.22 -0.01 0.03 -0.04 0.93 1.13 3glfB1 LEU 107 HD23 0.20 -0.02 -0.04 -0.04 0.89 1.00 3glfB1 LEU 108 H 0.06 0.45 -0.45 -0.55 8.37 7.88 3glfB1 LEU 108 HA 0.04 0.10 0.43 -0.75 4.35 4.17 3glfB1 LEU 108 HB2 0.03 0.05 -0.00 -0.04 1.64 1.68 3glfB1 LEU 108 HB3 0.03 -0.01 0.10 -0.04 1.64 1.72 3glfB1 LEU 108 HG 0.03 0.18 -0.01 -0.04 1.64 1.80 3glfB1 LEU 108 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3glfB1 LEU 108 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.63 3glfB1 ASP 109 H 0.07 0.44 -0.32 -0.55 8.40 8.04 3glfB1 ASP 109 HA 0.09 0.07 0.61 -0.75 4.63 4.64 3glfB1 ASP 109 HB2 0.05 0.08 0.17 -0.04 2.71 2.97 3glfB1 ASP 109 HB3 0.07 -0.06 0.07 -0.04 2.70 2.74 3glfB1 ASN 110 H 0.11 0.37 -0.27 -0.55 8.53 8.19 3glfB1 ASN 110 HA 0.16 0.09 0.74 -0.75 4.76 4.99 3glfB1 ASN 110 HB2 0.08 0.11 0.09 -0.04 2.88 3.11 3glfB1 ASN 110 HB3 0.12 0.04 0.03 -0.04 2.79 2.94 3glfB1 ASN 110 HD21 -0.09 -0.05 -0.01 -0.04 7.03 6.85 3glfB1 ASN 110 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.70 3glfB1 VAL 111 H 0.13 0.29 -0.43 -0.55 8.24 7.69 3glfB1 VAL 111 HA 0.15 0.05 0.34 -0.75 4.13 3.92 3glfB1 VAL 111 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 3glfB1 VAL 111 HG13 0.07 0.05 -0.03 -0.04 0.97 1.01 3glfB1 VAL 111 HG23 -0.13 -0.00 0.01 -0.04 0.95 0.78 3glfB1 GLN 112 H 0.20 0.08 -0.36 -0.55 8.47 7.84 3glfB1 GLN 112 HA 0.17 0.09 0.31 -0.75 4.36 4.17 3glfB1 GLN 112 HB2 0.08 0.01 0.05 -0.04 2.15 2.25 3glfB1 GLN 112 HB3 0.07 0.02 0.03 -0.04 2.02 2.10 3glfB1 GLN 112 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.28 3glfB1 GLN 112 HG3 -0.11 -0.02 -0.16 -0.04 2.39 2.06 3glfB1 GLN 112 HE21 0.05 -0.02 0.06 -0.04 6.97 7.02 3glfB1 GLN 112 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 3glfB1 TYR 113 H 0.54 0.06 -0.20 -0.55 8.29 8.14 3glfB1 TYR 113 HA 0.07 -0.06 0.59 -0.75 4.56 4.41 3glfB1 TYR 113 HB2 0.08 0.10 0.07 -0.04 3.06 3.27 3glfB1 TYR 113 HB3 0.05 0.03 0.04 -0.04 2.98 3.06 3glfB1 TYR 113 HD2 0.05 -0.01 0.05 -0.04 7.15 7.20 3glfB1 TYR 113 HE2 0.03 0.03 0.03 -0.04 6.85 6.90 3glfB1 ALA 114 H 0.05 -0.01 0.16 -0.55 8.40 8.06 3glfB1 ALA 114 HA 0.10 0.13 0.47 -0.75 4.34 4.28 3glfB1 ALA 114 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.39 3glfB1 PRO 115 HA 0.08 0.06 0.46 -0.51 4.44 4.53 3glfB1 PRO 115 HB2 0.07 -0.11 -0.17 -0.04 2.28 2.03 3glfB1 PRO 115 HB3 0.14 0.04 -0.04 -0.04 2.02 2.12 3glfB1 PRO 115 HG2 0.06 0.06 0.06 -0.04 2.03 2.17 3glfB1 PRO 115 HG3 0.15 0.11 -0.03 -0.04 2.03 2.22 3glfB1 PRO 115 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 3glfB1 PRO 115 HD3 0.71 0.20 0.18 -0.04 3.65 4.69 3glfB1 ALA 116 H -0.02 0.09 0.08 -0.55 8.40 8.00 3glfB1 ALA 116 HA -0.01 0.27 0.49 -0.75 4.34 4.35 3glfB1 ALA 116 HB3 -0.03 0.01 0.04 -0.04 1.41 1.38 3glfB1 ARG 117 H -0.05 -0.06 -0.11 -0.55 8.46 7.69 3glfB1 ARG 117 HA -0.03 0.24 0.61 -0.75 4.34 4.41 3glfB1 ARG 117 HB2 -0.31 -0.14 -0.05 -0.04 1.90 1.37 3glfB1 ARG 117 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.61 3glfB1 ARG 117 HG2 -0.05 0.15 0.20 -0.04 1.67 1.93 3glfB1 ARG 117 HG3 -0.14 -0.02 -0.07 -0.04 1.67 1.39 3glfB1 ARG 117 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.08 3glfB1 ARG 117 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 3glfB1 GLY 118 H 0.07 -0.04 0.03 -0.55 8.43 7.95 3glfB1 GLY 118 HA2 0.09 0.27 0.89 -0.51 4.01 4.76 3glfB1 GLY 118 HA3 0.23 0.02 0.33 -0.51 4.01 4.07 3glfB1 ARG 119 H 0.03 0.18 0.18 -0.55 8.46 8.30 3glfB1 ARG 119 HA -0.17 0.05 0.34 -0.75 4.34 3.80 3glfB1 ARG 119 HB2 -0.40 0.18 0.05 -0.04 1.90 1.70 3glfB1 ARG 119 HB3 -0.41 -0.02 0.13 -0.04 1.80 1.46 3glfB1 ARG 119 HG2 -0.07 -0.03 0.05 -0.04 1.67 1.58 3glfB1 ARG 119 HG3 -0.01 -0.12 0.19 -0.04 1.67 1.70 3glfB1 ARG 119 HD2 0.07 0.06 -0.12 -0.04 3.22 3.19 3glfB1 ARG 119 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 3glfB1 PHE 120 H 0.15 -0.04 -0.37 -0.55 8.34 7.53 3glfB1 PHE 120 HA 0.09 0.33 1.09 -0.75 4.62 5.38 3glfB1 PHE 120 HB2 0.04 -0.10 -0.10 -0.04 3.15 2.95 3glfB1 PHE 120 HB3 0.03 0.04 -0.32 -0.04 3.06 2.77 3glfB1 PHE 120 HD2 0.04 0.26 -0.09 -0.04 7.28 7.45 3glfB1 PHE 120 HE2 0.05 0.07 0.00 -0.04 7.38 7.46 3glfB1 PHE 120 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 3glfB1 LYS 121 H 0.21 0.54 0.29 -0.55 8.42 8.91 3glfB1 LYS 121 HA 0.07 0.05 0.88 -0.75 4.32 4.57 3glfB1 LYS 121 HB2 0.09 0.04 0.15 -0.04 1.87 2.11 3glfB1 LYS 121 HB3 0.11 -0.03 0.13 -0.04 1.79 1.96 3glfB1 LYS 121 HG2 -0.09 -0.05 -0.01 -0.04 1.46 1.26 3glfB1 LYS 121 HG3 0.03 -0.14 0.08 -0.04 1.46 1.40 3glfB1 LYS 121 HD2 0.17 0.14 -0.04 -0.04 1.69 1.91 3glfB1 LYS 121 HD3 0.25 0.01 -0.01 -0.04 1.68 1.89 3glfB1 LYS 121 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.84 3glfB1 LYS 121 HE3 0.08 -0.16 -0.09 -0.04 2.99 2.78 3glfB1 VAL 122 H 0.03 0.56 0.29 -0.55 8.24 8.56 3glfB1 VAL 122 HA -0.02 0.33 1.17 -0.75 4.13 4.85 3glfB1 VAL 122 HB 0.01 -0.05 0.20 -0.04 2.12 2.24 3glfB1 VAL 122 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.54 3glfB1 VAL 122 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.79 3glfB1 TYR 123 H 0.06 0.62 0.28 -0.55 8.29 8.70 3glfB1 TYR 123 HA -0.01 0.15 0.77 -0.75 4.56 4.72 3glfB1 TYR 123 HB2 -0.36 0.06 0.24 -0.04 3.06 2.95 3glfB1 TYR 123 HB3 0.13 -0.07 0.03 -0.04 2.98 3.03 3glfB1 TYR 123 HD2 -0.15 0.04 -0.05 -0.04 7.15 6.94 3glfB1 TYR 123 HE2 -0.05 0.06 -0.07 -0.04 6.85 6.76 3glfB1 LEU 124 H 0.05 0.52 0.18 -0.55 8.37 8.57 3glfB1 LEU 124 HA 0.13 0.26 1.02 -0.75 4.35 5.00 3glfB1 LEU 124 HB2 0.03 0.05 -0.11 -0.04 1.64 1.56 3glfB1 LEU 124 HB3 0.03 -0.03 0.09 -0.04 1.64 1.68 3glfB1 LEU 124 HG 0.04 -0.10 -0.17 -0.04 1.64 1.36 3glfB1 LEU 124 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 3glfB1 LEU 124 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 3glfB1 ILE 125 H 0.17 0.61 0.28 -0.55 8.25 8.76 3glfB1 ILE 125 HA 0.09 0.18 0.91 -0.75 4.18 4.61 3glfB1 ILE 125 HB 0.14 -0.04 0.19 -0.04 1.89 2.14 3glfB1 ILE 125 HG12 0.20 -0.02 -0.22 -0.04 1.49 1.41 3glfB1 ILE 125 HG13 0.29 0.12 -0.13 -0.04 1.21 1.46 3glfB1 ILE 125 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.82 3glfB1 ILE 125 HD13 0.16 0.01 -0.05 -0.04 0.88 0.96 3glfB1 ASP 126 H 0.04 0.56 0.40 -0.55 8.40 8.85 3glfB1 ASP 126 HA 0.06 0.08 0.73 -0.75 4.63 4.75 3glfB1 ASP 126 HB2 0.03 0.14 -0.04 -0.04 2.71 2.80 3glfB1 ASP 126 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 3glfB1 GLU 127 H 0.05 0.14 0.17 -0.55 8.60 8.41 3glfB1 GLU 127 HA 0.02 -0.11 0.44 -0.75 4.29 3.89 3glfB1 GLU 127 HB2 -0.07 0.07 0.21 -0.04 2.09 2.26 3glfB1 GLU 127 HB3 -0.10 0.00 0.21 -0.04 1.99 2.06 3glfB1 GLU 127 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.17 3glfB1 GLU 127 HG3 0.04 0.06 0.00 -0.04 2.34 2.40 3glfB1 VAL 128 H 0.03 0.47 0.03 -0.55 8.24 8.23 3glfB1 VAL 128 HA -0.04 0.11 0.08 -0.75 4.13 3.52 3glfB1 VAL 128 HB 0.08 0.12 -0.11 -0.04 2.12 2.17 3glfB1 VAL 128 HG13 0.14 0.03 -0.30 -0.04 0.97 0.79 3glfB1 VAL 128 HG23 0.18 0.02 -0.07 -0.04 0.95 1.03 3glfB1 HIS 129 H -0.10 -0.05 -0.34 -0.55 8.41 7.38 3glfB1 HIS 129 HA 0.22 0.14 0.31 -0.75 4.63 4.55 3glfB1 HIS 129 HB2 0.09 0.08 0.02 -0.04 3.26 3.41 3glfB1 HIS 129 HB3 0.08 0.01 0.02 -0.04 3.20 3.27 3glfB1 HIS 129 HD2 0.05 0.09 -0.28 -0.04 6.97 6.78 3glfB1 HIS 129 HE1 0.04 -0.07 0.06 -0.04 7.75 7.74 3glfB1 MET 130 H -0.35 0.19 -0.52 -0.55 8.47 7.24 3glfB1 MET 130 HA 0.06 0.09 0.23 -0.75 4.52 4.15 3glfB1 MET 130 HB2 -0.18 0.11 -0.07 -0.04 2.15 1.97 3glfB1 MET 130 HB3 -0.06 0.01 0.06 -0.04 2.03 2.00 3glfB1 MET 130 HG2 -0.46 -0.09 -0.02 -0.04 2.63 2.02 3glfB1 MET 130 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.52 3glfB1 MET 130 HE3 0.05 0.00 0.02 -0.04 2.10 2.13 3glfB1 LEU 131 H -0.19 0.25 -0.39 -0.55 8.37 7.49 3glfB1 LEU 131 HA -0.21 0.03 0.42 -0.75 4.35 3.84 3glfB1 LEU 131 HB2 -1.19 0.07 0.00 -0.04 1.64 0.48 3glfB1 LEU 131 HB3 -0.67 -0.09 -0.10 -0.04 1.64 0.74 3glfB1 LEU 131 HG -0.20 -0.04 0.00 -0.04 1.64 1.36 3glfB1 LEU 131 HD13 -0.22 -0.00 -0.07 -0.04 0.93 0.59 3glfB1 LEU 131 HD23 -0.14 -0.02 0.07 -0.04 0.89 0.76 3glfB1 SER 132 H -0.16 0.29 0.21 -0.55 8.46 8.26 3glfB1 SER 132 HA -0.01 0.19 0.28 -0.75 4.49 4.19 3glfB1 SER 132 HB2 0.05 -0.17 0.18 -0.04 3.95 3.97 3glfB1 SER 132 HB3 -0.01 0.11 0.14 -0.04 3.93 4.13 3glfB1 ARG 133 H 0.10 0.18 0.18 -0.55 8.46 8.37 3glfB1 ARG 133 HA 0.20 0.17 0.49 -0.75 4.34 4.44 3glfB1 ARG 133 HB2 0.15 -0.08 0.16 -0.04 1.90 2.09 3glfB1 ARG 133 HB3 -0.00 0.03 0.03 -0.04 1.80 1.81 3glfB1 ARG 133 HG2 0.10 0.04 0.13 -0.04 1.67 1.90 3glfB1 ARG 133 HG3 0.08 0.01 0.09 -0.04 1.67 1.81 3glfB1 ARG 133 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 3glfB1 ARG 133 HD3 0.05 0.01 0.07 -0.04 3.22 3.31 3glfB1 HIS 134 H 0.22 0.04 -0.20 -0.55 8.41 7.93 3glfB1 HIS 134 HA 0.03 0.12 0.16 -0.75 4.63 4.18 3glfB1 HIS 134 HB2 -0.01 -0.07 0.10 -0.04 3.26 3.24 3glfB1 HIS 134 HB3 -0.01 0.03 -0.06 -0.04 3.20 3.12 3glfB1 HIS 134 HD2 0.01 0.03 -0.01 -0.04 6.97 6.96 3glfB1 HIS 134 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 3glfB1 SER 135 H 0.01 0.05 -0.23 -0.55 8.46 7.74 3glfB1 SER 135 HA -0.01 0.06 0.60 -0.75 4.49 4.39 3glfB1 SER 135 HB2 -0.18 -0.04 0.05 -0.04 3.95 3.74 3glfB1 SER 135 HB3 -0.17 0.07 -0.00 -0.04 3.93 3.78 3glfB1 PHE 136 H -0.01 0.44 -0.46 -0.55 8.34 7.75 3glfB1 PHE 136 HA -0.03 0.08 0.60 -0.75 4.62 4.52 3glfB1 PHE 136 HB2 -0.02 0.23 0.23 -0.04 3.15 3.55 3glfB1 PHE 136 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.89 3glfB1 PHE 136 HD2 -0.01 -0.06 -0.02 -0.04 7.28 7.15 3glfB1 PHE 136 HE2 0.01 0.04 -0.05 -0.04 7.38 7.34 3glfB1 PHE 136 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 3glfB1 ASN 137 H 0.10 0.45 0.06 -0.55 8.53 8.60 3glfB1 ASN 137 HA 0.02 0.02 0.36 -0.75 4.76 4.42 3glfB1 ASN 137 HB2 -0.05 0.00 0.10 -0.04 2.88 2.90 3glfB1 ASN 137 HB3 -0.02 0.03 -0.12 -0.04 2.79 2.63 3glfB1 ASN 137 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.92 3glfB1 ASN 137 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.62 3glfB1 ALA 138 H 0.03 0.29 -0.55 -0.55 8.40 7.63 3glfB1 ALA 138 HA 0.01 0.06 0.49 -0.75 4.34 4.15 3glfB1 ALA 138 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 3glfB1 LEU 139 H 0.02 0.51 -0.04 -0.55 8.37 8.31 3glfB1 LEU 139 HA -0.08 0.02 0.41 -0.75 4.35 3.95 3glfB1 LEU 139 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 3glfB1 LEU 139 HB3 0.09 0.06 0.20 -0.04 1.64 1.95 3glfB1 LEU 139 HG -0.13 0.01 -0.26 -0.04 1.64 1.23 3glfB1 LEU 139 HD13 -0.34 -0.01 0.00 -0.04 0.93 0.55 3glfB1 LEU 139 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 3glfB1 LEU 140 H 0.02 0.64 -0.32 -0.55 8.37 8.15 3glfB1 LEU 140 HA -0.05 0.03 0.20 -0.75 4.35 3.77 3glfB1 LEU 140 HB2 -0.01 -0.07 -0.09 -0.04 1.64 1.44 3glfB1 LEU 140 HB3 -0.00 0.12 0.02 -0.04 1.64 1.74 3glfB1 LEU 140 HG -0.02 -0.01 -0.27 -0.04 1.64 1.31 3glfB1 LEU 140 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3glfB1 LEU 140 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 3glfB1 LYS 141 H -0.01 0.37 -0.37 -0.55 8.42 7.86 3glfB1 LYS 141 HA -0.01 0.00 0.37 -0.75 4.32 3.94 3glfB1 LYS 141 HB2 0.00 0.14 0.18 -0.04 1.87 2.14 3glfB1 LYS 141 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 3glfB1 LYS 141 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.43 3glfB1 LYS 141 HG3 -0.00 0.07 0.05 -0.04 1.46 1.54 3glfB1 LYS 141 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3glfB1 LYS 141 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3glfB1 LYS 141 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3glfB1 LYS 141 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 3glfB1 THR 142 H -0.04 0.36 -0.40 -0.55 8.28 7.65 3glfB1 THR 142 HA 0.02 0.17 0.56 -0.75 4.39 4.38 3glfB1 THR 142 HB -0.08 0.10 0.11 -0.04 4.32 4.41 3glfB1 THR 142 HG23 0.14 -0.00 -0.03 -0.04 1.22 1.29 3glfB1 LEU 143 H -0.08 0.23 -0.21 -0.55 8.37 7.77 3glfB1 LEU 143 HA 0.07 0.21 0.80 -0.75 4.35 4.67 3glfB1 LEU 143 HB2 -0.04 -0.00 -0.07 -0.04 1.64 1.48 3glfB1 LEU 143 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 3glfB1 LEU 143 HG -0.35 0.16 -0.11 -0.04 1.64 1.30 3glfB1 LEU 143 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.56 3glfB1 LEU 143 HD23 -0.59 0.00 -0.10 -0.04 0.89 0.16 3glfB1 GLU 144 H -0.00 0.35 -0.16 -0.55 8.60 8.23 3glfB1 GLU 144 HA 0.01 0.07 0.71 -0.75 4.29 4.32 3glfB1 GLU 144 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 3glfB1 GLU 144 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.89 3glfB1 GLU 144 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 3glfB1 GLU 144 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 3glfB1 GLU 145 H 0.02 0.16 -0.42 -0.55 8.60 7.81 3glfB1 GLU 145 HA -0.01 0.17 0.70 -0.75 4.29 4.40 3glfB1 GLU 145 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 3glfB1 GLU 145 HB3 0.02 -0.03 0.04 -0.04 1.99 1.97 3glfB1 GLU 145 HG2 -0.00 0.11 -0.20 -0.04 2.34 2.21 3glfB1 GLU 145 HG3 0.00 -0.04 -0.26 -0.04 2.34 2.00 3glfB1 PRO 146 HA 0.15 0.24 0.47 -0.51 4.44 4.79 3glfB1 PRO 146 HB2 0.14 0.18 0.08 -0.04 2.28 2.64 3glfB1 PRO 146 HB3 0.26 0.01 0.15 -0.04 2.02 2.39 3glfB1 PRO 146 HG2 -0.13 -0.05 0.08 -0.04 2.03 1.89 3glfB1 PRO 146 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 3glfB1 PRO 146 HD2 -0.03 0.01 0.05 -0.04 3.68 3.67 3glfB1 PRO 146 HD3 -0.05 0.22 -0.35 -0.04 3.65 3.43 3glfB1 PRO 147 HA 0.13 0.02 0.61 -0.51 4.44 4.69 3glfB1 PRO 147 HB2 -0.10 -0.07 0.01 -0.04 2.28 2.08 3glfB1 PRO 147 HB3 0.26 -0.01 0.16 -0.04 2.02 2.38 3glfB1 PRO 147 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 3glfB1 PRO 147 HG3 0.09 -0.01 0.06 -0.04 2.03 2.13 3glfB1 PRO 147 HD2 0.12 0.09 0.27 -0.04 3.68 4.12 3glfB1 PRO 147 HD3 0.09 0.34 0.29 -0.04 3.65 4.33 3glfB1 GLU 148 H 0.26 0.06 0.21 -0.55 8.60 8.58 3glfB1 GLU 148 HA 0.17 0.24 0.56 -0.75 4.29 4.51 3glfB1 GLU 148 HB2 0.11 -0.01 0.14 -0.04 2.09 2.29 3glfB1 GLU 148 HB3 0.14 -0.05 0.15 -0.04 1.99 2.19 3glfB1 GLU 148 HG2 0.08 -0.06 0.04 -0.04 2.34 2.37 3glfB1 GLU 148 HG3 0.14 0.01 -0.04 -0.04 2.34 2.40 3glfB1 HIS 149 H 0.76 0.00 0.05 -0.55 8.41 8.68 3glfB1 HIS 149 HA 0.20 0.21 0.52 -0.75 4.63 4.81 3glfB1 HIS 149 HB2 0.08 -0.05 0.25 -0.04 3.26 3.50 3glfB1 HIS 149 HB3 0.04 -0.02 0.16 -0.04 3.20 3.33 3glfB1 HIS 149 HD2 0.07 0.00 0.19 -0.04 6.97 7.19 3glfB1 HIS 149 HE1 0.09 0.27 -0.61 -0.04 7.75 7.46 3glfB1 VAL 150 H 0.04 0.12 -0.69 -0.55 8.24 7.15 3glfB1 VAL 150 HA -0.02 0.33 1.04 -0.75 4.13 4.72 3glfB1 VAL 150 HB -0.11 0.06 0.02 -0.04 2.12 2.05 3glfB1 VAL 150 HG13 -0.45 -0.01 -0.04 -0.04 0.97 0.42 3glfB1 VAL 150 HG23 -0.46 -0.05 -0.05 -0.04 0.95 0.35 3glfB1 LYS 151 H -0.11 0.57 0.39 -0.55 8.42 8.72 3glfB1 LYS 151 HA 0.01 0.38 0.82 -0.75 4.32 4.77 3glfB1 LYS 151 HB2 -0.16 -0.10 -0.02 -0.04 1.87 1.56 3glfB1 LYS 151 HB3 -0.10 -0.07 -0.09 -0.04 1.79 1.50 3glfB1 LYS 151 HG2 -0.57 -0.00 -0.37 -0.04 1.46 0.48 3glfB1 LYS 151 HG3 -0.58 -0.08 -0.15 -0.04 1.46 0.62 3glfB1 LYS 151 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 3glfB1 LYS 151 HD3 -0.01 0.44 0.19 -0.04 1.68 2.25 3glfB1 LYS 151 HE2 -0.03 0.12 -0.12 -0.04 2.99 2.92 3glfB1 LYS 151 HE3 -0.51 -0.13 -0.12 -0.04 2.99 2.18 3glfB1 PHE 152 H 0.23 0.48 0.34 -0.55 8.34 8.83 3glfB1 PHE 152 HA 0.13 0.22 1.17 -0.75 4.62 5.39 3glfB1 PHE 152 HB2 0.06 0.05 0.23 -0.04 3.15 3.45 3glfB1 PHE 152 HB3 0.08 -0.08 -0.04 -0.04 3.06 2.98 3glfB1 PHE 152 HD2 0.06 0.07 -0.02 -0.04 7.28 7.35 3glfB1 PHE 152 HE2 -0.14 0.04 -0.07 -0.04 7.38 7.16 3glfB1 PHE 152 HZ -0.29 -0.02 -0.06 -0.04 7.32 6.92 3glfB1 LEU 153 H 0.21 0.68 0.28 -0.55 8.37 8.99 3glfB1 LEU 153 HA 0.27 0.22 1.11 -0.75 4.35 5.20 3glfB1 LEU 153 HB2 0.13 -0.08 0.12 -0.04 1.64 1.78 3glfB1 LEU 153 HB3 0.25 -0.07 -0.03 -0.04 1.64 1.76 3glfB1 LEU 153 HG 0.06 0.04 -0.28 -0.04 1.64 1.42 3glfB1 LEU 153 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.74 3glfB1 LEU 153 HD23 0.08 0.05 -0.29 -0.04 0.89 0.68 3glfB1 LEU 154 H 0.21 0.82 0.35 -0.55 8.37 9.20 3glfB1 LEU 154 HA 0.16 0.25 0.97 -0.75 4.35 4.98 3glfB1 LEU 154 HB2 0.10 0.03 0.19 -0.04 1.64 1.92 3glfB1 LEU 154 HB3 0.11 -0.08 -0.07 -0.04 1.64 1.56 3glfB1 LEU 154 HG 0.10 0.11 -0.14 -0.04 1.64 1.67 3glfB1 LEU 154 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 3glfB1 LEU 154 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.82 3glfB1 ALA 155 H 0.13 0.77 0.43 -0.55 8.40 9.20 3glfB1 ALA 155 HA 0.21 0.30 1.12 -0.75 4.34 5.21 3glfB1 ALA 155 HB3 0.11 -0.03 -0.06 -0.04 1.41 1.39 3glfB1 THR 156 H 0.14 0.85 0.34 -0.55 8.28 9.06 3glfB1 THR 156 HA 0.17 -0.09 0.62 -0.75 4.39 4.34 3glfB1 THR 156 HB 0.17 0.08 -0.39 -0.04 4.32 4.14 3glfB1 THR 156 HG23 0.13 0.05 -0.49 -0.04 1.22 0.86 3glfB1 THR 157 H 0.17 0.08 0.18 -0.55 8.28 8.16 3glfB1 THR 157 HA 0.06 0.30 0.78 -0.75 4.39 4.77 3glfB1 THR 157 HB -0.04 0.07 -0.02 -0.04 4.32 4.29 3glfB1 THR 157 HG23 0.02 0.01 0.13 -0.04 1.22 1.34 3glfB1 ASP 158 H -0.02 0.01 -0.05 -0.55 8.40 7.80 3glfB1 ASP 158 HA 0.00 0.30 1.01 -0.75 4.63 5.18 3glfB1 ASP 158 HB2 -0.14 0.02 -0.03 -0.04 2.71 2.51 3glfB1 ASP 158 HB3 -0.22 -0.01 0.15 -0.04 2.70 2.58 3glfB1 PRO 159 HA 0.06 0.08 0.32 -0.51 4.44 4.38 3glfB1 PRO 159 HB2 0.01 0.11 -0.14 -0.04 2.28 2.22 3glfB1 PRO 159 HB3 0.05 0.06 -0.07 -0.04 2.02 2.01 3glfB1 PRO 159 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 3glfB1 PRO 159 HG3 0.09 0.06 -0.02 -0.04 2.03 2.11 3glfB1 PRO 159 HD2 0.05 0.23 0.16 -0.04 3.68 4.09 3glfB1 PRO 159 HD3 0.08 0.17 -0.33 -0.04 3.65 3.53 3glfB1 GLN 160 H 0.00 0.11 -0.17 -0.55 8.47 7.86 3glfB1 GLN 160 HA -0.03 0.09 0.29 -0.75 4.36 3.96 3glfB1 GLN 160 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 3glfB1 GLN 160 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.88 3glfB1 GLN 160 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 3glfB1 GLN 160 HG3 -0.01 0.08 -0.29 -0.04 2.39 2.13 3glfB1 GLN 160 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 3glfB1 GLN 160 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 3glfB1 LYS 161 H 0.02 0.08 -0.98 -0.55 8.42 6.98 3glfB1 LYS 161 HA 0.01 0.13 0.54 -0.75 4.32 4.24 3glfB1 LYS 161 HB2 0.11 0.05 0.01 -0.04 1.87 2.00 3glfB1 LYS 161 HB3 0.12 0.07 0.04 -0.04 1.79 1.98 3glfB1 LYS 161 HG2 0.03 0.02 -0.12 -0.04 1.46 1.34 3glfB1 LYS 161 HG3 0.01 -0.10 -0.12 -0.04 1.46 1.20 3glfB1 LYS 161 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 3glfB1 LYS 161 HD3 0.08 0.05 -0.03 -0.04 1.68 1.74 3glfB1 LYS 161 HE2 -0.06 -0.07 -0.04 -0.04 2.99 2.78 3glfB1 LYS 161 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3glfB1 LEU 162 H -0.04 0.49 0.01 -0.55 8.37 8.29 3glfB1 LEU 162 HA -0.52 0.13 0.68 -0.75 4.35 3.89 3glfB1 LEU 162 HB2 -0.14 0.01 -0.03 -0.04 1.64 1.44 3glfB1 LEU 162 HB3 -0.33 -0.02 -0.01 -0.04 1.64 1.25 3glfB1 LEU 162 HG 0.01 0.04 0.07 -0.04 1.64 1.72 3glfB1 LEU 162 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 3glfB1 LEU 162 HD23 0.15 -0.02 -0.26 -0.04 0.89 0.72 3glfB1 PRO 163 HA -0.14 0.08 0.44 -0.51 4.44 4.30 3glfB1 PRO 163 HB2 -0.22 -0.10 -0.09 -0.04 2.28 1.83 3glfB1 PRO 163 HB3 -0.14 0.02 0.06 -0.04 2.02 1.92 3glfB1 PRO 163 HG2 -0.42 0.03 0.01 -0.04 2.03 1.61 3glfB1 PRO 163 HG3 -0.20 0.07 0.08 -0.04 2.03 1.93 3glfB1 PRO 163 HD2 -1.51 0.08 0.20 -0.04 3.68 2.41 3glfB1 PRO 163 HD3 -0.66 0.33 0.17 -0.04 3.65 3.45 3glfB1 VAL 164 H -0.08 0.19 0.16 -0.55 8.24 7.96 3glfB1 VAL 164 HA -0.07 0.13 0.45 -0.75 4.13 3.89 3glfB1 VAL 164 HB -0.05 0.05 0.14 -0.04 2.12 2.22 3glfB1 VAL 164 HG13 -0.05 0.01 0.04 -0.04 0.97 0.92 3glfB1 VAL 164 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 3glfB1 THR 165 H -0.09 0.02 -0.36 -0.55 8.28 7.30 3glfB1 THR 165 HA -0.05 0.13 0.12 -0.75 4.39 3.84 3glfB1 THR 165 HB -0.04 0.09 0.05 -0.04 4.32 4.38 3glfB1 THR 165 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 3glfB1 ILE 166 H -0.13 0.38 -0.67 -0.55 8.25 7.28 3glfB1 ILE 166 HA -0.08 0.27 0.84 -0.75 4.18 4.46 3glfB1 ILE 166 HB -0.24 0.03 -0.04 -0.04 1.89 1.60 3glfB1 ILE 166 HG12 -0.07 0.12 -0.14 -0.04 1.49 1.35 3glfB1 ILE 166 HG13 -0.15 -0.12 -0.29 -0.04 1.21 0.60 3glfB1 ILE 166 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.57 3glfB1 ILE 166 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.72 3glfB1 LEU 167 H -0.11 0.38 -0.06 -0.55 8.37 8.04 3glfB1 LEU 167 HA -0.08 0.05 0.36 -0.75 4.35 3.92 3glfB1 LEU 167 HB2 -0.08 0.09 0.04 -0.04 1.64 1.65 3glfB1 LEU 167 HB3 -0.08 -0.03 0.05 -0.04 1.64 1.54 3glfB1 LEU 167 HG -0.11 0.08 -0.09 -0.04 1.64 1.48 3glfB1 LEU 167 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.71 3glfB1 LEU 167 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 3glfB1 SER 168 H -0.07 0.15 -0.57 -0.55 8.46 7.43 3glfB1 SER 168 HA -0.05 0.08 0.42 -0.75 4.49 4.18 3glfB1 SER 168 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 3glfB1 SER 168 HB3 -0.04 -0.05 0.01 -0.04 3.93 3.81 3glfB1 ARG 169 H -0.06 0.42 -0.71 -0.55 8.46 7.55 3glfB1 ARG 169 HA 0.04 0.18 0.81 -0.75 4.34 4.61 3glfB1 ARG 169 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.83 3glfB1 ARG 169 HB3 0.09 0.08 0.10 -0.04 1.80 2.03 3glfB1 ARG 169 HG2 0.00 -0.12 -0.58 -0.04 1.67 0.93 3glfB1 ARG 169 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.54 3glfB1 ARG 169 HD2 0.07 0.18 -0.11 -0.04 3.22 3.32 3glfB1 ARG 169 HD3 0.09 0.01 0.00 -0.04 3.22 3.28 3glfB1 CYS 170 H -0.10 0.33 -0.25 -0.55 8.50 7.93 3glfB1 CYS 170 HA -0.20 0.33 0.91 -0.75 4.58 4.86 3glfB1 CYS 170 HB2 -0.10 -0.04 -0.02 -0.04 2.97 2.77 3glfB1 CYS 170 HB3 -0.12 -0.09 -0.38 -0.04 2.97 2.33 3glfB1 LEU 171 H -0.36 0.48 0.26 -0.55 8.37 8.20 3glfB1 LEU 171 HA -0.33 0.08 0.69 -0.75 4.35 4.03 3glfB1 LEU 171 HB2 -0.63 0.03 0.15 -0.04 1.64 1.15 3glfB1 LEU 171 HB3 -0.86 -0.05 0.22 -0.04 1.64 0.91 3glfB1 LEU 171 HG -0.89 -0.01 -0.24 -0.04 1.64 0.46 3glfB1 LEU 171 HD13 -0.30 0.01 0.04 -0.04 0.93 0.64 3glfB1 LEU 171 HD23 -0.65 -0.01 -0.04 -0.04 0.89 0.16 3glfB1 GLN 172 H -0.33 0.20 0.23 -0.55 8.47 8.02 3glfB1 GLN 172 HA -0.25 0.15 0.91 -0.75 4.36 4.41 3glfB1 GLN 172 HB2 -0.14 0.07 -0.01 -0.04 2.15 2.03 3glfB1 GLN 172 HB3 -0.16 -0.03 0.15 -0.04 2.02 1.95 3glfB1 GLN 172 HG2 -0.04 0.02 -0.48 -0.04 2.40 1.86 3glfB1 GLN 172 HG3 -0.04 -0.03 -0.14 -0.04 2.39 2.14 3glfB1 GLN 172 HE21 0.01 -0.04 -0.11 -0.04 6.97 6.79 3glfB1 GLN 172 HE22 0.10 -0.03 -0.19 -0.04 7.69 7.53 3glfB1 PHE 173 H -0.13 0.64 0.40 -0.55 8.34 8.69 3glfB1 PHE 173 HA -0.01 0.13 0.84 -0.75 4.62 4.83 3glfB1 PHE 173 HB2 -0.30 -0.00 0.15 -0.04 3.15 2.95 3glfB1 PHE 173 HB3 0.02 -0.06 -0.06 -0.04 3.06 2.92 3glfB1 PHE 173 HD2 -0.20 0.01 -0.00 -0.04 7.28 7.04 3glfB1 PHE 173 HE2 -0.09 0.03 -0.03 -0.04 7.38 7.26 3glfB1 PHE 173 HZ -0.06 0.05 -0.11 -0.04 7.32 7.16 3glfB1 HIS 174 H 0.24 0.21 0.15 -0.55 8.41 8.47 3glfB1 HIS 174 HA 0.11 0.14 0.95 -0.75 4.63 5.07 3glfB1 HIS 174 HB2 0.03 0.03 -0.01 -0.04 3.26 3.27 3glfB1 HIS 174 HB3 0.07 -0.02 0.12 -0.04 3.20 3.33 3glfB1 HIS 174 HD2 0.03 -0.07 -0.17 -0.04 6.97 6.72 3glfB1 HIS 174 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 3glfB1 LEU 175 H -0.14 0.93 0.38 -0.55 8.37 8.99 3glfB1 LEU 175 HA 0.08 -0.01 0.57 -0.75 4.35 4.23 3glfB1 LEU 175 HB2 -0.08 -0.06 0.11 -0.04 1.64 1.57 3glfB1 LEU 175 HB3 -0.03 0.05 0.01 -0.04 1.64 1.62 3glfB1 LEU 175 HG 0.09 0.08 -0.04 -0.04 1.64 1.72 3glfB1 LEU 175 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.50 3glfB1 LEU 175 HD23 0.14 -0.03 -0.23 -0.04 0.89 0.73 3glfB1 LYS 176 H 0.12 0.03 0.21 -0.55 8.42 8.23 3glfB1 LYS 176 HA 0.01 0.11 0.65 -0.75 4.32 4.34 3glfB1 LYS 176 HB2 0.11 -0.12 0.15 -0.04 1.87 1.97 3glfB1 LYS 176 HB3 0.04 0.12 0.16 -0.04 1.79 2.06 3glfB1 LYS 176 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 3glfB1 LYS 176 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 3glfB1 LYS 176 HD2 0.02 -0.14 0.07 -0.04 1.69 1.60 3glfB1 LYS 176 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 3glfB1 LYS 176 HE2 -0.67 0.01 0.03 -0.04 2.99 2.31 3glfB1 LYS 176 HE3 -0.18 -0.02 0.03 -0.04 2.99 2.78 3glfB1 ALA 177 H 0.02 0.09 0.21 -0.55 8.40 8.17 3glfB1 ALA 177 HA -0.00 0.09 0.66 -0.75 4.34 4.34 3glfB1 ALA 177 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 3glfB1 LEU 178 H -0.01 0.61 0.35 -0.55 8.37 8.77 3glfB1 LEU 178 HA 0.00 0.06 0.61 -0.75 4.35 4.26 3glfB1 LEU 178 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3glfB1 LEU 178 HB3 -0.01 -0.11 0.00 -0.04 1.64 1.48 3glfB1 LEU 178 HG -0.02 0.04 0.18 -0.04 1.64 1.81 3glfB1 LEU 178 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 3glfB1 LEU 178 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 3glfB1 ASP 179 H 0.00 0.07 0.16 -0.55 8.40 8.09 3glfB1 ASP 179 HA 0.00 0.23 0.60 -0.75 4.63 4.70 3glfB1 ASP 179 HB2 0.01 0.15 0.08 -0.04 2.71 2.91 3glfB1 ASP 179 HB3 0.00 -0.05 0.18 -0.04 2.70 2.79 3glfB1 VAL 180 H 0.00 0.24 0.13 -0.55 8.24 8.06 3glfB1 VAL 180 HA -0.00 0.10 0.33 -0.75 4.13 3.81 3glfB1 VAL 180 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 3glfB1 VAL 180 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 3glfB1 VAL 180 HG23 0.00 0.03 0.11 -0.04 0.95 1.05 3glfB1 GLU 181 H 0.01 0.12 -0.13 -0.55 8.60 8.05 3glfB1 GLU 181 HA 0.02 0.10 0.55 -0.75 4.29 4.21 3glfB1 GLU 181 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 3glfB1 GLU 181 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 3glfB1 GLU 181 HG2 0.04 0.06 -0.02 -0.04 2.34 2.38 3glfB1 GLU 181 HG3 0.06 0.01 -0.21 -0.04 2.34 2.16 3glfB1 GLN 182 H 0.01 0.02 -0.11 -0.55 8.47 7.84 3glfB1 GLN 182 HA 0.00 0.06 0.37 -0.75 4.36 4.03 3glfB1 GLN 182 HB2 -0.00 0.01 0.15 -0.04 2.15 2.27 3glfB1 GLN 182 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 3glfB1 GLN 182 HG2 -0.01 0.06 0.10 -0.04 2.40 2.50 3glfB1 GLN 182 HG3 -0.00 -0.06 0.13 -0.04 2.39 2.42 3glfB1 GLN 182 HE21 0.01 -0.06 0.11 -0.04 6.97 6.98 3glfB1 GLN 182 HE22 -0.01 0.06 0.08 -0.04 7.69 7.78 3glfB1 ILE 183 H -0.00 0.62 -0.28 -0.55 8.25 8.04 3glfB1 ILE 183 HA -0.02 0.05 0.43 -0.75 4.18 3.89 3glfB1 ILE 183 HB -0.01 0.08 -0.05 -0.04 1.89 1.87 3glfB1 ILE 183 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 3glfB1 ILE 183 HG13 -0.01 -0.04 -0.27 -0.04 1.21 0.84 3glfB1 ILE 183 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.60 3glfB1 ILE 183 HD13 -0.01 0.01 -0.44 -0.04 0.88 0.39 3glfB1 ARG 184 H -0.00 0.61 0.00 -0.55 8.46 8.52 3glfB1 ARG 184 HA -0.04 -0.01 0.42 -0.75 4.34 3.95 3glfB1 ARG 184 HB2 -0.01 0.14 0.17 -0.04 1.90 2.15 3glfB1 ARG 184 HB3 -0.00 0.04 0.15 -0.04 1.80 1.94 3glfB1 ARG 184 HG2 -0.06 -0.03 -0.05 -0.04 1.67 1.49 3glfB1 ARG 184 HG3 -0.03 -0.05 -0.22 -0.04 1.67 1.32 3glfB1 ARG 184 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.09 3glfB1 ARG 184 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3glfB1 HIS 185 H 0.09 0.71 -0.17 -0.55 8.41 8.50 3glfB1 HIS 185 HA -0.04 0.01 0.40 -0.75 4.63 4.25 3glfB1 HIS 185 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 3glfB1 HIS 185 HB3 -0.02 0.11 0.10 -0.04 3.20 3.35 3glfB1 HIS 185 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3glfB1 HIS 185 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 3glfB1 GLN 186 H 0.06 0.37 -0.12 -0.55 8.47 8.23 3glfB1 GLN 186 HA 0.03 0.04 0.44 -0.75 4.36 4.12 3glfB1 GLN 186 HB2 -0.03 0.01 0.14 -0.04 2.15 2.23 3glfB1 GLN 186 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 3glfB1 GLN 186 HG2 -0.10 -0.02 -0.01 -0.04 2.40 2.23 3glfB1 GLN 186 HG3 -0.20 -0.04 -0.08 -0.04 2.39 2.03 3glfB1 GLN 186 HE21 -0.07 0.13 0.06 -0.04 6.97 7.06 3glfB1 GLN 186 HE22 -0.07 -0.00 0.04 -0.04 7.69 7.61 3glfB1 LEU 187 H -0.07 0.46 -0.29 -0.55 8.37 7.93 3glfB1 LEU 187 HA -0.17 0.01 0.49 -0.75 4.35 3.92 3glfB1 LEU 187 HB2 -0.11 0.13 0.21 -0.04 1.64 1.84 3glfB1 LEU 187 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.36 3glfB1 LEU 187 HG -0.07 0.09 -0.09 -0.04 1.64 1.52 3glfB1 LEU 187 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3glfB1 LEU 187 HD23 -0.10 -0.03 -0.11 -0.04 0.89 0.61 3glfB1 GLU 188 H -0.17 0.56 -0.06 -0.55 8.60 8.39 3glfB1 GLU 188 HA -0.43 -0.02 0.35 -0.75 4.29 3.43 3glfB1 GLU 188 HB2 -0.21 -0.01 0.13 -0.04 2.09 1.96 3glfB1 GLU 188 HB3 -0.23 0.13 0.18 -0.04 1.99 2.03 3glfB1 GLU 188 HG2 -0.15 0.02 -0.13 -0.04 2.34 2.04 3glfB1 GLU 188 HG3 -0.16 -0.02 -0.00 -0.04 2.34 2.12 3glfB1 HIS 189 H -0.05 0.56 -0.06 -0.55 8.41 8.31 3glfB1 HIS 189 HA -0.13 -0.01 0.38 -0.75 4.63 4.12 3glfB1 HIS 189 HB2 -0.03 0.04 0.13 -0.04 3.26 3.36 3glfB1 HIS 189 HB3 -0.20 0.03 0.18 -0.04 3.20 3.17 3glfB1 HIS 189 HD2 0.05 -0.02 -0.02 -0.04 6.97 6.94 3glfB1 HIS 189 HE1 0.21 0.01 -0.06 -0.04 7.75 7.86 3glfB1 ILE 190 H -0.31 0.50 -0.09 -0.55 8.25 7.80 3glfB1 ILE 190 HA -1.06 -0.01 0.31 -0.75 4.18 2.67 3glfB1 ILE 190 HB -0.53 0.07 0.18 -0.04 1.89 1.57 3glfB1 ILE 190 HG12 -2.41 -0.01 0.04 -0.04 1.49 -0.93 3glfB1 ILE 190 HG13 -0.83 0.02 0.14 -0.04 1.21 0.50 3glfB1 ILE 190 HG23 -1.10 -0.02 -0.17 -0.04 0.93 -0.40 3glfB1 ILE 190 HD13 -0.45 -0.01 -0.01 -0.04 0.88 0.37 3glfB1 LEU 191 H -0.27 0.57 -0.01 -0.55 8.37 8.11 3glfB1 LEU 191 HA -0.08 -0.03 0.35 -0.75 4.35 3.84 3glfB1 LEU 191 HB2 -0.28 0.11 0.08 -0.04 1.64 1.52 3glfB1 LEU 191 HB3 -0.03 0.06 -0.08 -0.04 1.64 1.55 3glfB1 LEU 191 HG -0.17 0.03 0.00 -0.04 1.64 1.46 3glfB1 LEU 191 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.65 3glfB1 LEU 191 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.72 3glfB1 ASN 192 H -0.11 0.58 -0.24 -0.55 8.53 8.21 3glfB1 ASN 192 HA -0.01 -0.05 0.51 -0.75 4.76 4.46 3glfB1 ASN 192 HB2 -0.10 0.30 0.25 -0.04 2.88 3.29 3glfB1 ASN 192 HB3 -0.10 -0.07 -0.00 -0.04 2.79 2.57 3glfB1 ASN 192 HD21 0.06 -0.10 -0.04 -0.04 7.03 6.90 3glfB1 ASN 192 HD22 -0.08 -0.01 -0.09 -0.04 7.74 7.52 3glfB1 GLU 193 H -0.04 0.52 0.08 -0.55 8.60 8.62 3glfB1 GLU 193 HA -0.07 -0.00 0.46 -0.75 4.29 3.93 3glfB1 GLU 193 HB2 0.26 0.02 0.11 -0.04 2.09 2.44 3glfB1 GLU 193 HB3 0.55 0.04 0.06 -0.04 1.99 2.59 3glfB1 GLU 193 HG2 0.57 -0.02 -0.03 -0.04 2.34 2.82 3glfB1 GLU 193 HG3 0.24 0.01 0.03 -0.04 2.34 2.57 3glfB1 GLU 194 H 0.09 0.61 -0.15 -0.55 8.60 8.61 3glfB1 GLU 194 HA 0.23 -0.00 0.34 -0.75 4.29 4.10 3glfB1 GLU 194 HB2 0.10 0.07 -0.05 -0.04 2.09 2.16 3glfB1 GLU 194 HB3 0.15 -0.04 0.04 -0.04 1.99 2.10 3glfB1 GLU 194 HG2 0.42 0.03 -0.02 -0.04 2.34 2.73 3glfB1 GLU 194 HG3 0.18 -0.10 -0.10 -0.04 2.34 2.28 3glfB1 HIS 195 H -0.07 0.28 -1.03 -0.55 8.41 7.05 3glfB1 HIS 195 HA 0.05 0.02 0.37 -0.75 4.63 4.32 3glfB1 HIS 195 HB2 0.05 0.16 0.21 -0.04 3.26 3.64 3glfB1 HIS 195 HB3 0.03 -0.13 0.15 -0.04 3.20 3.21 3glfB1 HIS 195 HD2 0.06 0.07 -0.07 -0.04 6.97 6.99 3glfB1 HIS 195 HE1 0.02 -0.09 0.01 -0.04 7.75 7.65 3glfB1 ILE 196 H 0.08 0.30 0.08 -0.55 8.25 8.16 3glfB1 ILE 196 HA 0.07 0.16 0.87 -0.75 4.18 4.53 3glfB1 ILE 196 HB 0.06 -0.01 -0.01 -0.04 1.89 1.89 3glfB1 ILE 196 HG12 0.06 0.06 -0.08 -0.04 1.49 1.50 3glfB1 ILE 196 HG13 0.09 0.09 -1.03 -0.04 1.21 0.32 3glfB1 ILE 196 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 3glfB1 ILE 196 HD13 0.06 -0.04 -0.12 -0.04 0.88 0.74 3glfB1 ALA 197 H 0.03 0.24 0.17 -0.55 8.40 8.31 3glfB1 ALA 197 HA -0.07 0.06 0.41 -0.75 4.34 3.99 3glfB1 ALA 197 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3glfB1 HIS 198 H -0.35 0.27 0.22 -0.55 8.41 8.00 3glfB1 HIS 198 HA -0.02 0.20 0.79 -0.75 4.63 4.85 3glfB1 HIS 198 HB2 -0.03 -0.02 0.03 -0.04 3.26 3.20 3glfB1 HIS 198 HB3 -0.03 0.09 -0.22 -0.04 3.20 2.99 3glfB1 HIS 198 HD2 -0.04 0.34 -0.07 -0.04 6.97 7.16 3glfB1 HIS 198 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.55 3glfB1 GLU 199 H 0.06 0.30 0.25 -0.55 8.60 8.66 3glfB1 GLU 199 HA -0.01 0.27 0.85 -0.75 4.29 4.64 3glfB1 GLU 199 HB2 0.02 -0.26 0.09 -0.04 2.09 1.90 3glfB1 GLU 199 HB3 0.01 0.07 0.17 -0.04 1.99 2.19 3glfB1 GLU 199 HG2 -0.01 0.16 -0.02 -0.04 2.34 2.42 3glfB1 GLU 199 HG3 0.01 0.11 0.18 -0.04 2.34 2.60 3glfB1 PRO 200 HA 0.06 0.15 0.44 -0.51 4.44 4.58 3glfB1 PRO 200 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 3glfB1 PRO 200 HB3 0.02 0.11 0.13 -0.04 2.02 2.23 3glfB1 PRO 200 HG2 0.01 -0.10 0.17 -0.04 2.03 2.07 3glfB1 PRO 200 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 3glfB1 PRO 200 HD2 -0.00 0.07 0.29 -0.04 3.68 4.00 3glfB1 PRO 200 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 3glfB1 ARG 201 H 0.01 0.16 -0.04 -0.55 8.46 8.04 3glfB1 ARG 201 HA 0.00 0.08 0.20 -0.75 4.34 3.87 3glfB1 ARG 201 HB2 0.00 0.06 0.08 -0.04 1.90 2.01 3glfB1 ARG 201 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 3glfB1 ARG 201 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.55 3glfB1 ARG 201 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 3glfB1 ARG 201 HD2 0.00 0.05 -0.02 -0.04 3.22 3.21 3glfB1 ARG 201 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 3glfB1 ALA 202 H 0.02 0.06 -0.35 -0.55 8.40 7.58 3glfB1 ALA 202 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3glfB1 ALA 202 HB3 0.02 0.03 -0.14 -0.04 1.41 1.28 3glfB1 LEU 203 H 0.00 0.44 -0.25 -0.55 8.37 8.01 3glfB1 LEU 203 HA -0.04 0.06 0.45 -0.75 4.35 4.06 3glfB1 LEU 203 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 3glfB1 LEU 203 HB3 -0.09 -0.05 0.05 -0.04 1.64 1.51 3glfB1 LEU 203 HG -0.04 0.18 0.04 -0.04 1.64 1.78 3glfB1 LEU 203 HD13 -0.33 0.00 -0.03 -0.04 0.93 0.54 3glfB1 LEU 203 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 3glfB1 GLN 204 H -0.01 0.32 -0.07 -0.55 8.47 8.15 3glfB1 GLN 204 HA -0.02 -0.00 0.35 -0.75 4.36 3.94 3glfB1 GLN 204 HB2 -0.01 0.03 0.08 -0.04 2.15 2.20 3glfB1 GLN 204 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3glfB1 GLN 204 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 3glfB1 GLN 204 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.34 3glfB1 GLN 204 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 3glfB1 GLN 204 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 3glfB1 LEU 205 H -0.01 0.44 -0.47 -0.55 8.37 7.78 3glfB1 LEU 205 HA -0.01 0.04 0.49 -0.75 4.35 4.12 3glfB1 LEU 205 HB2 -0.01 0.13 0.11 -0.04 1.64 1.84 3glfB1 LEU 205 HB3 -0.01 0.01 -0.14 -0.04 1.64 1.46 3glfB1 LEU 205 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 3glfB1 LEU 205 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 3glfB1 LEU 205 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 3glfB1 LEU 206 H -0.02 0.35 -0.15 -0.55 8.37 8.01 3glfB1 LEU 206 HA -0.02 0.08 0.51 -0.75 4.35 4.17 3glfB1 LEU 206 HB2 -0.03 0.09 0.23 -0.04 1.64 1.88 3glfB1 LEU 206 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 3glfB1 LEU 206 HG -0.02 0.09 0.01 -0.04 1.64 1.68 3glfB1 LEU 206 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.76 3glfB1 LEU 206 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 3glfB1 ALA 207 H -0.03 0.58 0.00 -0.55 8.40 8.41 3glfB1 ALA 207 HA -0.02 -0.01 0.26 -0.75 4.34 3.81 3glfB1 ALA 207 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 3glfB1 ARG 208 H -0.01 0.48 -0.27 -0.55 8.46 8.11 3glfB1 ARG 208 HA -0.01 -0.06 0.49 -0.75 4.34 4.01 3glfB1 ARG 208 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 3glfB1 ARG 208 HB3 -0.01 0.11 0.11 -0.04 1.80 1.97 3glfB1 ARG 208 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.64 3glfB1 ARG 208 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.59 3glfB1 ARG 208 HD2 -0.00 -0.07 0.11 -0.04 3.22 3.21 3glfB1 ARG 208 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 3glfB1 ALA 209 H -0.01 0.45 -0.28 -0.55 8.40 8.02 3glfB1 ALA 209 HA -0.01 0.01 0.42 -0.75 4.34 4.02 3glfB1 ALA 209 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3glfB1 ALA 210 H -0.01 0.39 -0.36 -0.55 8.40 7.87 3glfB1 ALA 210 HA -0.01 0.06 0.21 -0.75 4.34 3.85 3glfB1 ALA 210 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.35 3glfB1 GLU 211 H -0.01 0.32 -0.52 -0.55 8.60 7.85 3glfB1 GLU 211 HA -0.00 0.04 0.32 -0.75 4.29 3.89 3glfB1 GLU 211 HB2 -0.00 0.14 -0.19 -0.04 2.09 1.99 3glfB1 GLU 211 HB3 -0.00 -0.06 0.28 -0.04 1.99 2.17 3glfB1 GLU 211 HG2 -0.00 -0.10 0.10 -0.04 2.34 2.30 3glfB1 GLU 211 HG3 -0.00 0.13 0.04 -0.04 2.34 2.47 3glfB1 GLY 212 H -0.01 0.15 -0.16 -0.55 8.43 7.87 3glfB1 GLY 212 HA2 -0.00 0.22 0.28 -0.51 4.01 4.00 3glfB1 GLY 212 HA3 0.00 0.06 0.27 -0.51 4.01 3.82 3glfB1 SER 213 H -0.01 0.30 -0.55 -0.55 8.46 7.66 3glfB1 SER 213 HA -0.01 0.19 1.04 -0.75 4.49 4.96 3glfB1 SER 213 HB2 -0.00 0.14 0.01 -0.04 3.95 4.06 3glfB1 SER 213 HB3 -0.01 0.11 0.15 -0.04 3.93 4.15 3glfB1 LEU 214 H -0.02 0.42 0.33 -0.55 8.37 8.55 3glfB1 LEU 214 HA -0.02 0.04 0.35 -0.75 4.35 3.96 3glfB1 LEU 214 HB2 -0.03 0.01 0.16 -0.04 1.64 1.75 3glfB1 LEU 214 HB3 -0.02 0.04 0.01 -0.04 1.64 1.62 3glfB1 LEU 214 HG -0.03 0.04 0.02 -0.04 1.64 1.63 3glfB1 LEU 214 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 3glfB1 LEU 214 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 3glfB1 ARG 215 H -0.01 0.25 -0.10 -0.55 8.46 8.05 3glfB1 ARG 215 HA -0.00 0.19 0.92 -0.75 4.34 4.69 3glfB1 ARG 215 HB2 -0.00 -0.05 0.11 -0.04 1.90 1.92 3glfB1 ARG 215 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 3glfB1 ARG 215 HG2 0.00 0.02 -0.14 -0.04 1.67 1.51 3glfB1 ARG 215 HG3 0.01 -0.00 0.06 -0.04 1.67 1.69 3glfB1 ARG 215 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 3glfB1 ARG 215 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3glfB1 ASP 216 H -0.01 0.15 -0.04 -0.55 8.40 7.96 3glfB1 ASP 216 HA -0.00 0.01 0.25 -0.75 4.63 4.14 3glfB1 ASP 216 HB2 -0.01 0.18 0.19 -0.04 2.71 3.03 3glfB1 ASP 216 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 3glfB1 ALA 217 H -0.02 0.14 -1.01 -0.55 8.40 6.97 3glfB1 ALA 217 HA -0.02 0.08 0.34 -0.75 4.34 3.99 3glfB1 ALA 217 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33 3glfB1 LEU 218 H -0.02 0.45 0.05 -0.55 8.37 8.30 3glfB1 LEU 218 HA -0.04 0.04 0.43 -0.75 4.35 4.02 3glfB1 LEU 218 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 3glfB1 LEU 218 HB3 0.01 -0.14 -0.03 -0.04 1.64 1.44 3glfB1 LEU 218 HG -0.04 0.16 0.13 -0.04 1.64 1.85 3glfB1 LEU 218 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 3glfB1 LEU 218 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 3glfB1 SER 219 H -0.01 0.64 -0.33 -0.55 8.46 8.22 3glfB1 SER 219 HA 0.01 -0.02 0.45 -0.75 4.49 4.17 3glfB1 SER 219 HB2 -0.00 0.10 -0.03 -0.04 3.95 3.98 3glfB1 SER 219 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 3glfB1 LEU 220 H -0.01 0.47 -0.21 -0.55 8.37 8.07 3glfB1 LEU 220 HA -0.01 0.03 0.39 -0.75 4.35 4.02 3glfB1 LEU 220 HB2 -0.01 0.13 0.22 -0.04 1.64 1.94 3glfB1 LEU 220 HB3 -0.01 -0.09 -0.01 -0.04 1.64 1.48 3glfB1 LEU 220 HG -0.01 0.06 0.07 -0.04 1.64 1.72 3glfB1 LEU 220 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3glfB1 LEU 220 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3glfB1 THR 221 H -0.02 0.35 -0.41 -0.55 8.28 7.65 3glfB1 THR 221 HA -0.02 0.02 0.43 -0.75 4.39 4.07 3glfB1 THR 221 HB -0.03 0.08 0.14 -0.04 4.32 4.46 3glfB1 THR 221 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 3glfB1 ASP 222 H -0.00 0.55 -0.00 -0.55 8.40 8.40 3glfB1 ASP 222 HA 0.01 0.02 0.36 -0.75 4.63 4.27 3glfB1 ASP 222 HB2 0.01 0.12 0.21 -0.04 2.71 3.00 3glfB1 ASP 222 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 3glfB1 GLN 223 H 0.00 0.38 -0.29 -0.55 8.47 8.02 3glfB1 GLN 223 HA 0.00 0.03 0.43 -0.75 4.36 4.07 3glfB1 GLN 223 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3glfB1 GLN 223 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 3glfB1 GLN 223 HG2 -0.00 0.01 -0.27 -0.04 2.40 2.10 3glfB1 GLN 223 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 3glfB1 GLN 223 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 3glfB1 GLN 223 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 3glfB1 ALA 224 H -0.00 0.47 -0.17 -0.55 8.40 8.15 3glfB1 ALA 224 HA 0.00 -0.04 0.48 -0.75 4.34 4.03 3glfB1 ALA 224 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 3glfB1 ILE 225 H 0.00 0.62 -0.03 -0.55 8.25 8.30 3glfB1 ILE 225 HA 0.01 -0.03 0.10 -0.75 4.18 3.52 3glfB1 ILE 225 HB 0.02 0.19 0.05 -0.04 1.89 2.10 3glfB1 ILE 225 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.31 3glfB1 ILE 225 HG13 0.01 0.06 -0.02 -0.04 1.21 1.22 3glfB1 ILE 225 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.72 3glfB1 ILE 225 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 3glfB1 ALA 226 H 0.01 0.39 -0.53 -0.55 8.40 7.72 3glfB1 ALA 226 HA 0.01 -0.01 0.61 -0.75 4.34 4.20 3glfB1 ALA 226 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 3glfB1 SER 227 H 0.01 0.56 0.19 -0.55 8.46 8.67 3glfB1 SER 227 HA 0.00 0.00 0.33 -0.75 4.49 4.07 3glfB1 SER 227 HB2 0.00 -0.03 0.08 -0.04 3.95 3.97 3glfB1 SER 227 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 3glfB1 GLY 228 H 0.01 0.44 -0.38 -0.55 8.43 7.95 3glfB1 GLY 228 HA2 0.01 0.06 0.66 -0.51 4.01 4.23 3glfB1 GLY 228 HA3 0.01 0.07 0.35 -0.51 4.01 3.92 3glfB1 ASP 229 H 0.01 0.58 -0.30 -0.55 8.40 8.14 3glfB1 ASP 229 HA 0.01 0.08 0.39 -0.75 4.63 4.35 3glfB1 ASP 229 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.59 3glfB1 ASP 229 HB3 0.01 0.01 0.23 -0.04 2.70 2.90 3glfB1 GLY 230 H 0.01 0.67 0.05 -0.55 8.43 8.61 3glfB1 GLY 230 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 3glfB1 GLY 230 HA3 0.02 0.13 0.62 -0.51 4.01 4.27 3glfB1 GLN 231 H 0.01 0.33 -0.48 -0.55 8.47 7.79 3glfB1 GLN 231 HA 0.02 0.19 0.89 -0.75 4.36 4.71 3glfB1 GLN 231 HB2 0.01 0.25 0.04 -0.04 2.15 2.41 3glfB1 GLN 231 HB3 0.01 -0.18 -0.15 -0.04 2.02 1.65 3glfB1 GLN 231 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 3glfB1 GLN 231 HG3 0.01 0.10 -0.12 -0.04 2.39 2.33 3glfB1 GLN 231 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 3glfB1 GLN 231 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 3glfB1 VAL 232 H 0.04 0.84 0.15 -0.55 8.24 8.72 3glfB1 VAL 232 HA 0.02 0.17 0.88 -0.75 4.13 4.45 3glfB1 VAL 232 HB 0.07 0.06 0.23 -0.04 2.12 2.44 3glfB1 VAL 232 HG13 0.01 -0.05 -0.10 -0.04 0.97 0.79 3glfB1 VAL 232 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 3glfB1 SER 233 H 0.01 0.33 -0.12 -0.55 8.46 8.14 3glfB1 SER 233 HA 0.01 0.15 0.91 -0.75 4.49 4.80 3glfB1 SER 233 HB2 0.00 -0.20 0.10 -0.04 3.95 3.81 3glfB1 SER 233 HB3 0.00 0.15 -0.02 -0.04 3.93 4.02 3glfB1 THR 234 H 0.01 0.22 0.20 -0.55 8.28 8.15 3glfB1 THR 234 HA 0.00 0.10 0.56 -0.75 4.39 4.30 3glfB1 THR 234 HB 0.00 0.06 0.11 -0.04 4.32 4.45 3glfB1 THR 234 HG23 0.00 0.05 -0.08 -0.04 1.22 1.14 3glfB1 GLN 235 H 0.00 0.07 -0.07 -0.55 8.47 7.93 3glfB1 GLN 235 HA 0.00 0.12 0.35 -0.75 4.36 4.07 3glfB1 GLN 235 HB2 0.00 0.09 -0.14 -0.04 2.15 2.06 3glfB1 GLN 235 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 3glfB1 GLN 235 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 3glfB1 GLN 235 HG3 0.00 -0.23 0.09 -0.04 2.39 2.21 3glfB1 GLN 235 HE21 -0.00 0.06 -0.00 -0.04 6.97 6.99 3glfB1 GLN 235 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 3glfB1 ALA 236 H 0.00 -0.00 -0.82 -0.55 8.40 7.04 3glfB1 ALA 236 HA 0.00 0.24 0.75 -0.75 4.34 4.58 3glfB1 ALA 236 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 3glfB1 VAL 237 H 0.00 0.72 0.16 -0.55 8.24 8.57 3glfB1 VAL 237 HA -0.00 0.08 0.42 -0.75 4.13 3.88 3glfB1 VAL 237 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 3glfB1 VAL 237 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.81 3glfB1 VAL 237 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 3glfB1 SER 238 H 0.00 0.40 -0.08 -0.55 8.46 8.23 3glfB1 SER 238 HA -0.00 0.01 0.32 -0.75 4.49 4.06 3glfB1 SER 238 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 3glfB1 SER 238 HB3 0.00 0.29 0.15 -0.04 3.93 4.32 3glfB1 ALA 239 H 0.00 0.16 -0.54 -0.55 8.40 7.47 3glfB1 ALA 239 HA -0.00 0.00 0.32 -0.75 4.34 3.91 3glfB1 ALA 239 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 3glfB1 MET 240 H -0.00 0.49 -0.05 -0.55 8.47 8.36 3glfB1 MET 240 HA -0.00 0.02 0.32 -0.75 4.52 4.11 3glfB1 MET 240 HB2 -0.00 0.03 0.10 -0.04 2.15 2.24 3glfB1 MET 240 HB3 -0.00 0.05 0.09 -0.04 2.03 2.13 3glfB1 MET 240 HG2 -0.00 -0.02 -0.05 -0.04 2.63 2.52 3glfB1 MET 240 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 3glfB1 MET 240 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.94 3glfB1 LEU 241 H -0.00 0.52 -0.29 -0.55 8.37 8.05 3glfB1 LEU 241 HA -0.01 0.10 0.72 -0.75 4.35 4.41 3glfB1 LEU 241 HB2 -0.00 0.12 0.05 -0.04 1.64 1.76 3glfB1 LEU 241 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 3glfB1 LEU 241 HG -0.01 0.07 -0.04 -0.04 1.64 1.62 3glfB1 LEU 241 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3glfB1 LEU 241 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3glfB1 GLY 242 H -0.00 0.47 -0.14 -0.55 8.43 8.21 3glfB1 GLY 242 HA2 -0.00 -0.01 0.58 -0.51 4.01 4.06 3glfB1 GLY 242 HA3 -0.00 0.06 0.32 -0.51 4.01 3.87 3glfB1 THR 243 H -0.00 0.38 -0.07 -0.55 8.28 8.04 3glfB1 THR 243 HA -0.01 0.02 0.50 -0.75 4.39 4.14 3glfB1 THR 243 HB -0.01 0.44 0.13 -0.04 4.32 4.85 3glfB1 THR 243 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 3glfB1 LEU 244 H -0.01 0.18 -0.70 -0.55 8.37 7.30 3glfB1 LEU 244 HA -0.01 0.19 0.43 -0.75 4.35 4.21 3glfB1 LEU 244 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 3glfB1 LEU 244 HB3 -0.01 -0.07 0.19 -0.04 1.64 1.70 3glfB1 LEU 244 HG -0.01 0.05 -0.07 -0.04 1.64 1.56 3glfB1 LEU 244 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3glfB1 LEU 244 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3glfB1 ASP 245 H -0.01 0.35 -0.42 -0.55 8.40 7.76 3glfB1 ASP 245 HA -0.01 0.05 0.41 -0.75 4.63 4.32 3glfB1 ASP 245 HB2 -0.01 0.27 0.16 -0.04 2.71 3.08 3glfB1 ASP 245 HB3 -0.01 -0.27 0.04 -0.04 2.70 2.42 3glfB1 ASP 246 H -0.01 0.28 0.30 -0.55 8.40 8.42 3glfB1 ASP 246 HA -0.02 0.12 0.50 -0.75 4.63 4.47 3glfB1 ASP 246 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.81 3glfB1 ASP 246 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.61 3glfB1 ASP 247 H -0.01 0.03 -0.67 -0.55 8.40 7.20 3glfB1 ASP 247 HA -0.01 0.02 -0.07 -0.75 4.63 3.82 3glfB1 ASP 247 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 3glfB1 ASP 247 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.74 3glfB1 GLN 248 H -0.01 0.31 -0.07 -0.55 8.47 8.15 3glfB1 GLN 248 HA 0.00 -0.00 -0.02 -0.75 4.36 3.58 3glfB1 GLN 248 HB2 -0.01 0.05 0.02 -0.04 2.15 2.17 3glfB1 GLN 248 HB3 0.03 0.02 -0.02 -0.04 2.02 2.00 3glfB1 GLN 248 HG2 0.01 0.06 -0.11 -0.04 2.40 2.32 3glfB1 GLN 248 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.31 3glfB1 GLN 248 HE21 -0.02 0.27 0.03 -0.04 6.97 7.21 3glfB1 GLN 248 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 3glfB1 ALA 249 H -0.00 0.21 -0.17 -0.55 8.40 7.89 3glfB1 ALA 249 HA 0.01 0.16 0.77 -0.75 4.34 4.53 3glfB1 ALA 249 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3glfB1 LEU 250 H -0.00 0.29 0.10 -0.55 8.37 8.21 3glfB1 LEU 250 HA -0.00 0.10 0.56 -0.75 4.35 4.25 3glfB1 LEU 250 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 3glfB1 LEU 250 HB3 -0.00 0.06 0.12 -0.04 1.64 1.78 3glfB1 LEU 250 HG -0.00 -0.01 -0.32 -0.04 1.64 1.26 3glfB1 LEU 250 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3glfB1 LEU 250 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3glfB1 SER 251 H -0.00 0.33 -0.27 -0.55 8.46 7.98 3glfB1 SER 251 HA -0.01 0.05 0.26 -0.75 4.49 4.04 3glfB1 SER 251 HB2 -0.00 0.03 -0.16 -0.04 3.95 3.78 3glfB1 SER 251 HB3 0.00 0.08 -0.15 -0.04 3.93 3.82 3glfB1 LEU 252 H -0.00 0.28 -0.41 -0.55 8.37 7.70 3glfB1 LEU 252 HA -0.01 0.04 0.38 -0.75 4.35 4.00 3glfB1 LEU 252 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 3glfB1 LEU 252 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 3glfB1 LEU 252 HG 0.03 0.12 0.00 -0.04 1.64 1.75 3glfB1 LEU 252 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 3glfB1 LEU 252 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3glfB1 VAL 253 H -0.02 0.34 -0.31 -0.55 8.24 7.69 3glfB1 VAL 253 HA -0.10 0.04 0.46 -0.75 4.13 3.78 3glfB1 VAL 253 HB -0.02 0.10 0.18 -0.04 2.12 2.34 3glfB1 VAL 253 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 3glfB1 VAL 253 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 3glfB1 GLU 254 H -0.02 0.46 -0.02 -0.55 8.60 8.47 3glfB1 GLU 254 HA -0.02 0.06 0.50 -0.75 4.29 4.08 3glfB1 GLU 254 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 3glfB1 GLU 254 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3glfB1 GLU 254 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 3glfB1 GLU 254 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 3glfB1 ALA 255 H -0.03 0.61 -0.19 -0.55 8.40 8.25 3glfB1 ALA 255 HA -0.03 -0.04 0.30 -0.75 4.34 3.81 3glfB1 ALA 255 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 3glfB1 MET 256 H -0.08 0.43 -0.34 -0.55 8.47 7.93 3glfB1 MET 256 HA -0.11 0.00 0.38 -0.75 4.52 4.04 3glfB1 MET 256 HB2 -0.10 -0.03 0.03 -0.04 2.15 2.01 3glfB1 MET 256 HB3 -0.18 0.03 0.19 -0.04 2.03 2.03 3glfB1 MET 256 HG2 -0.37 0.04 -0.34 -0.04 2.63 1.93 3glfB1 MET 256 HG3 -0.09 -0.00 -0.09 -0.04 2.56 2.33 3glfB1 MET 256 HE3 -0.37 -0.01 -0.03 -0.04 2.10 1.65 3glfB1 VAL 257 H -0.14 0.60 0.06 -0.55 8.24 8.20 3glfB1 VAL 257 HA 0.14 0.02 0.50 -0.75 4.13 4.03 3glfB1 VAL 257 HB -0.03 0.13 0.21 -0.04 2.12 2.39 3glfB1 VAL 257 HG13 0.11 0.01 -0.07 -0.04 0.97 0.98 3glfB1 VAL 257 HG23 -0.08 -0.03 0.05 -0.04 0.95 0.85 3glfB1 GLU 258 H -0.02 0.47 -0.17 -0.55 8.60 8.34 3glfB1 GLU 258 HA 0.05 0.10 0.48 -0.75 4.29 4.16 3glfB1 GLU 258 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 3glfB1 GLU 258 HB3 0.00 -0.06 0.15 -0.04 1.99 2.03 3glfB1 GLU 258 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 3glfB1 GLU 258 HG3 0.02 0.05 0.03 -0.04 2.34 2.39 3glfB1 ALA 259 H -0.18 0.41 -0.79 -0.55 8.40 7.29 3glfB1 ALA 259 HA -0.34 0.12 0.29 -0.75 4.34 3.66 3glfB1 ALA 259 HB3 -0.11 0.05 0.06 -0.04 1.41 1.37 3glfB1 ASN 260 H -0.06 0.22 -0.51 -0.55 8.53 7.63 3glfB1 ASN 260 HA -0.03 0.06 0.36 -0.75 4.76 4.39 3glfB1 ASN 260 HB2 -0.03 0.14 0.07 -0.04 2.88 3.02 3glfB1 ASN 260 HB3 -0.02 -0.17 0.23 -0.04 2.79 2.79 3glfB1 ASN 260 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 3glfB1 ASN 260 HD22 -0.01 0.18 -0.00 -0.04 7.74 7.86 3glfB1 GLY 261 H -0.03 0.46 0.38 -0.55 8.43 8.70 3glfB1 GLY 261 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 3glfB1 GLY 261 HA3 -0.02 0.15 0.32 -0.51 4.01 3.95 3glfB1 GLU 262 H -0.01 0.14 -0.12 -0.55 8.60 8.06 3glfB1 GLU 262 HA -0.01 0.14 0.66 -0.75 4.29 4.33 3glfB1 GLU 262 HB2 -0.00 0.07 0.08 -0.04 2.09 2.19 3glfB1 GLU 262 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 3glfB1 GLU 262 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 3glfB1 GLU 262 HG3 -0.00 -0.01 -0.57 -0.04 2.34 1.72 3glfB1 ARG 263 H -0.01 0.13 -0.12 -0.55 8.46 7.91 3glfB1 ARG 263 HA -0.00 0.02 0.35 -0.75 4.34 3.96 3glfB1 ARG 263 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 3glfB1 ARG 263 HB3 -0.01 0.17 0.07 -0.04 1.80 1.98 3glfB1 ARG 263 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 3glfB1 ARG 263 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 3glfB1 ARG 263 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 3glfB1 ARG 263 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 3glfB1 VAL 264 H -0.02 0.62 -0.16 -0.55 8.24 8.13 3glfB1 VAL 264 HA -0.01 0.03 0.42 -0.75 4.13 3.82 3glfB1 VAL 264 HB -0.02 0.02 -0.02 -0.04 2.12 2.06 3glfB1 VAL 264 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 3glfB1 VAL 264 HG23 -0.04 0.07 -0.32 -0.04 0.95 0.62 3glfB1 MET 265 H -0.01 0.52 -0.22 -0.55 8.47 8.21 3glfB1 MET 265 HA -0.00 0.04 0.50 -0.75 4.52 4.30 3glfB1 MET 265 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 3glfB1 MET 265 HB3 -0.01 -0.06 0.09 -0.04 2.03 2.01 3glfB1 MET 265 HG2 -0.01 0.02 -0.00 -0.04 2.63 2.59 3glfB1 MET 265 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 3glfB1 MET 265 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.02 3glfB1 ALA 266 H 0.01 0.52 -0.27 -0.55 8.40 8.10 3glfB1 ALA 266 HA 0.02 0.07 0.61 -0.75 4.34 4.29 3glfB1 ALA 266 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3glfB1 LEU 267 H 0.02 0.58 -0.12 -0.55 8.37 8.30 3glfB1 LEU 267 HA 0.03 0.01 0.45 -0.75 4.35 4.09 3glfB1 LEU 267 HB2 0.02 0.20 0.14 -0.04 1.64 1.96 3glfB1 LEU 267 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 3glfB1 LEU 267 HG 0.01 0.19 0.02 -0.04 1.64 1.82 3glfB1 LEU 267 HD13 0.01 0.00 -0.26 -0.04 0.93 0.63 3glfB1 LEU 267 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 3glfB1 ILE 268 H 0.05 0.44 -0.27 -0.55 8.25 7.92 3glfB1 ILE 268 HA 0.21 0.01 0.46 -0.75 4.18 4.11 3glfB1 ILE 268 HB 0.03 0.12 0.09 -0.04 1.89 2.09 3glfB1 ILE 268 HG12 0.09 -0.08 -0.01 -0.04 1.49 1.45 3glfB1 ILE 268 HG13 0.06 0.05 0.00 -0.04 1.21 1.28 3glfB1 ILE 268 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3glfB1 ILE 268 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.69 3glfB1 ASN 269 H 0.07 0.28 -0.60 -0.55 8.53 7.72 3glfB1 ASN 269 HA 0.12 0.03 0.59 -0.75 4.76 4.75 3glfB1 ASN 269 HB2 0.04 0.17 0.22 -0.04 2.88 3.27 3glfB1 ASN 269 HB3 0.04 0.03 0.05 -0.04 2.79 2.88 3glfB1 ASN 269 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 3glfB1 ASN 269 HD22 0.02 0.07 0.03 -0.04 7.74 7.81 3glfB1 GLU 270 H 0.05 0.51 0.04 -0.55 8.60 8.65 3glfB1 GLU 270 HA 0.02 0.04 0.52 -0.75 4.29 4.13 3glfB1 GLU 270 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3glfB1 GLU 270 HB3 0.03 0.09 0.21 -0.04 1.99 2.28 3glfB1 GLU 270 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.16 3glfB1 GLU 270 HG3 0.00 0.03 0.10 -0.04 2.34 2.43 3glfB1 ALA 271 H 0.09 0.35 -0.51 -0.55 8.40 7.79 3glfB1 ALA 271 HA -0.05 0.05 0.43 -0.75 4.34 4.00 3glfB1 ALA 271 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 3glfB1 ALA 272 H 0.15 0.30 -0.28 -0.55 8.40 8.03 3glfB1 ALA 272 HA -0.04 -0.00 0.55 -0.75 4.34 4.10 3glfB1 ALA 272 HB3 0.24 0.03 0.11 -0.04 1.41 1.75 3glfB1 ALA 273 H 0.03 0.36 -0.16 -0.55 8.40 8.09 3glfB1 ALA 273 HA 0.00 0.04 0.51 -0.75 4.34 4.13 3glfB1 ALA 273 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 3glfB1 ARG 274 H -0.04 0.37 -0.07 -0.55 8.46 8.16 3glfB1 ARG 274 HA -0.05 0.05 0.32 -0.75 4.34 3.90 3glfB1 ARG 274 HB2 -0.05 0.06 0.14 -0.04 1.90 2.01 3glfB1 ARG 274 HB3 -0.10 -0.03 0.01 -0.04 1.80 1.64 3glfB1 ARG 274 HG2 -0.08 -0.05 -0.03 -0.04 1.67 1.48 3glfB1 ARG 274 HG3 -0.05 0.04 0.05 -0.04 1.67 1.66 3glfB1 ARG 274 HD2 -0.04 0.26 0.02 -0.04 3.22 3.42 3glfB1 ARG 274 HD3 -0.07 -0.12 -0.00 -0.04 3.22 2.99 3glfB1 GLY 275 H -0.11 0.09 -1.04 -0.55 8.43 6.81 3glfB1 GLY 275 HA2 -0.12 0.08 0.28 -0.51 4.01 3.74 3glfB1 GLY 275 HA3 -0.10 0.04 0.47 -0.51 4.01 3.92 3glfB1 ILE 276 H -0.40 0.30 0.06 -0.55 8.25 7.66 3glfB1 ILE 276 HA -0.27 0.06 0.14 -0.75 4.18 3.35 3glfB1 ILE 276 HB -0.78 0.11 0.01 -0.04 1.89 1.19 3glfB1 ILE 276 HG12 -0.21 0.01 -0.03 -0.04 1.49 1.23 3glfB1 ILE 276 HG13 -0.23 0.10 -0.01 -0.04 1.21 1.03 3glfB1 ILE 276 HG23 -0.57 -0.08 -0.37 -0.04 0.93 -0.14 3glfB1 ILE 276 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.64 3glfB1 GLU 277 H -0.22 0.14 0.14 -0.55 8.60 8.11 3glfB1 GLU 277 HA -0.21 0.19 0.86 -0.75 4.29 4.37 3glfB1 GLU 277 HB2 -0.10 0.14 0.14 -0.04 2.09 2.22 3glfB1 GLU 277 HB3 -0.09 -0.07 0.18 -0.04 1.99 1.97 3glfB1 GLU 277 HG2 -0.02 -0.20 -0.08 -0.04 2.34 2.00 3glfB1 GLU 277 HG3 -0.04 0.07 0.09 -0.04 2.34 2.43 3glfB1 TRP 278 H 0.01 0.23 0.08 -0.55 7.97 7.75 3glfB1 TRP 278 HA -0.02 0.07 0.08 -0.75 4.62 4.00 3glfB1 TRP 278 HB2 -0.02 -0.01 0.04 -0.04 3.23 3.21 3glfB1 TRP 278 HB3 -0.02 0.08 -0.07 -0.04 3.23 3.19 3glfB1 TRP 278 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.14 3glfB1 TRP 278 HE1 -0.01 0.04 -0.00 -0.04 10.20 10.19 3glfB1 TRP 278 HE3 -0.01 -0.08 -0.02 -0.04 7.59 7.43 3glfB1 TRP 278 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.40 3glfB1 TRP 278 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 3glfB1 TRP 278 HH2 -0.01 0.31 0.01 -0.04 7.19 7.46 3glfB1 GLU 279 H 0.13 0.15 -0.04 -0.55 8.60 8.30 3glfB1 GLU 279 HA 0.08 0.10 0.36 -0.75 4.29 4.08 3glfB1 GLU 279 HB2 0.04 0.05 0.09 -0.04 2.09 2.24 3glfB1 GLU 279 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 3glfB1 GLU 279 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 3glfB1 GLU 279 HG3 0.02 -0.01 0.11 -0.04 2.34 2.43 3glfB1 ALA 280 H 0.03 0.12 -0.85 -0.55 8.40 7.15 3glfB1 ALA 280 HA -0.00 0.06 0.36 -0.75 4.34 4.01 3glfB1 ALA 280 HB3 -0.05 0.09 0.07 -0.04 1.41 1.49 3glfB1 LEU 281 H 0.02 0.34 0.05 -0.55 8.37 8.24 3glfB1 LEU 281 HA 0.01 0.01 0.51 -0.75 4.35 4.13 3glfB1 LEU 281 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 3glfB1 LEU 281 HB3 0.23 0.05 0.11 -0.04 1.64 1.99 3glfB1 LEU 281 HG 0.08 -0.02 -0.18 -0.04 1.64 1.48 3glfB1 LEU 281 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3glfB1 LEU 281 HD23 0.25 0.02 -0.08 -0.04 0.89 1.04 3glfB1 LEU 282 H 0.11 0.41 -0.10 -0.55 8.37 8.24 3glfB1 LEU 282 HA 0.02 0.01 0.39 -0.75 4.35 4.02 3glfB1 LEU 282 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 3glfB1 LEU 282 HB3 0.01 0.03 -0.10 -0.04 1.64 1.53 3glfB1 LEU 282 HG 0.06 -0.02 0.01 -0.04 1.64 1.65 3glfB1 LEU 282 HD13 0.01 0.02 -0.15 -0.04 0.93 0.76 3glfB1 LEU 282 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 3glfB1 VAL 283 H 0.01 0.38 -0.37 -0.55 8.24 7.71 3glfB1 VAL 283 HA -0.03 0.02 0.35 -0.75 4.13 3.72 3glfB1 VAL 283 HB -0.00 0.08 0.12 -0.04 2.12 2.27 3glfB1 VAL 283 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 3glfB1 VAL 283 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 3glfB1 GLU 284 H -0.00 0.50 -0.14 -0.55 8.60 8.41 3glfB1 GLU 284 HA -0.01 0.06 0.61 -0.75 4.29 4.19 3glfB1 GLU 284 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 3glfB1 GLU 284 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 3glfB1 GLU 284 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 3glfB1 GLU 284 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 3glfB1 MET 285 H -0.00 0.59 -0.10 -0.55 8.47 8.40 3glfB1 MET 285 HA -0.01 0.01 0.46 -0.75 4.52 4.24 3glfB1 MET 285 HB2 -0.02 0.21 0.22 -0.04 2.15 2.53 3glfB1 MET 285 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.95 3glfB1 MET 285 HG2 0.00 -0.05 0.06 -0.04 2.63 2.60 3glfB1 MET 285 HG3 0.02 0.11 -0.05 -0.04 2.56 2.59 3glfB1 MET 285 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 3glfB1 LEU 286 H -0.07 0.67 0.06 -0.55 8.37 8.48 3glfB1 LEU 286 HA -0.25 -0.01 0.35 -0.75 4.35 3.68 3glfB1 LEU 286 HB2 -0.09 0.10 0.08 -0.04 1.64 1.69 3glfB1 LEU 286 HB3 -0.22 -0.02 -0.07 -0.04 1.64 1.30 3glfB1 LEU 286 HG -0.16 0.06 0.00 -0.04 1.64 1.50 3glfB1 LEU 286 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 3glfB1 LEU 286 HD23 -0.63 -0.03 0.03 -0.04 0.89 0.22 3glfB1 GLY 287 H -0.02 0.24 -0.84 -0.55 8.43 7.27 3glfB1 GLY 287 HA2 0.05 0.01 0.34 -0.51 4.01 3.90 3glfB1 GLY 287 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 3glfB1 LEU 288 H 0.02 0.59 0.02 -0.55 8.37 8.45 3glfB1 LEU 288 HA 0.05 -0.01 0.64 -0.75 4.35 4.28 3glfB1 LEU 288 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 3glfB1 LEU 288 HB3 0.03 -0.07 0.02 -0.04 1.64 1.58 3glfB1 LEU 288 HG 0.01 0.14 -0.03 -0.04 1.64 1.72 3glfB1 LEU 288 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 3glfB1 LEU 288 HD23 0.02 -0.05 -0.04 -0.04 0.89 0.77 3glfB1 LEU 289 H 0.06 0.60 -0.07 -0.55 8.37 8.40 3glfB1 LEU 289 HA 0.11 -0.00 0.28 -0.75 4.35 3.98 3glfB1 LEU 289 HB2 0.12 0.11 0.10 -0.04 1.64 1.93 3glfB1 LEU 289 HB3 0.25 -0.01 0.00 -0.04 1.64 1.85 3glfB1 LEU 289 HG 0.02 0.11 -0.03 -0.04 1.64 1.70 3glfB1 LEU 289 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 3glfB1 LEU 289 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3glfB1 HIS 290 H 0.30 0.56 -0.22 -0.55 8.41 8.50 3glfB1 HIS 290 HA 0.15 -0.00 0.41 -0.75 4.63 4.43 3glfB1 HIS 290 HB2 0.30 0.07 0.12 -0.04 3.26 3.71 3glfB1 HIS 290 HB3 0.11 0.10 0.17 -0.04 3.20 3.54 3glfB1 HIS 290 HD2 0.04 0.01 -0.36 -0.04 6.97 6.61 3glfB1 HIS 290 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3glfB1 ARG 291 H 0.21 0.57 0.00 -0.55 8.46 8.69 3glfB1 ARG 291 HA 0.17 -0.02 0.35 -0.75 4.34 4.09 3glfB1 ARG 291 HB2 0.08 0.06 0.21 -0.04 1.90 2.21 3glfB1 ARG 291 HB3 0.07 0.05 0.17 -0.04 1.80 2.05 3glfB1 ARG 291 HG2 0.04 -0.11 0.05 -0.04 1.67 1.61 3glfB1 ARG 291 HG3 0.05 -0.04 -0.09 -0.04 1.67 1.55 3glfB1 ARG 291 HD2 0.05 0.10 0.13 -0.04 3.22 3.46 3glfB1 ARG 291 HD3 0.10 -0.02 0.16 -0.04 3.22 3.41 3glfB1 ILE 292 H 0.09 0.68 -0.37 -0.55 8.25 8.10 3glfB1 ILE 292 HA 0.04 -0.02 0.42 -0.75 4.18 3.86 3glfB1 ILE 292 HB 0.07 0.16 0.08 -0.04 1.89 2.15 3glfB1 ILE 292 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.37 3glfB1 ILE 292 HG13 0.05 -0.08 -0.08 -0.04 1.21 1.06 3glfB1 ILE 292 HG23 0.04 -0.01 -0.34 -0.04 0.93 0.58 3glfB1 ILE 292 HD13 0.05 -0.01 -0.30 -0.04 0.88 0.57 3glfB1 ALA 293 H 0.04 0.69 0.10 -0.55 8.40 8.68 3glfB1 ALA 293 HA -0.00 0.01 0.37 -0.75 4.34 3.96 3glfB1 ALA 293 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 3glfB1 MET 294 H -0.00 0.31 -0.82 -0.55 8.47 7.41 3glfB1 MET 294 HA -0.03 0.07 0.71 -0.75 4.52 4.52 3glfB1 MET 294 HB2 0.04 0.19 0.06 -0.04 2.15 2.40 3glfB1 MET 294 HB3 0.02 -0.09 0.06 -0.04 2.03 1.98 3glfB1 MET 294 HG2 -0.12 -0.06 -0.14 -0.04 2.63 2.27 3glfB1 MET 294 HG3 -0.02 0.37 -0.08 -0.04 2.56 2.80 3glfB1 MET 294 HE3 0.14 0.00 -0.01 -0.04 2.10 2.19 3glfB1 VAL 295 H 0.02 0.43 0.09 -0.55 8.24 8.23 3glfB1 VAL 295 HA 0.01 0.39 0.70 -0.75 4.13 4.48 3glfB1 VAL 295 HB 0.02 0.05 0.03 -0.04 2.12 2.17 3glfB1 VAL 295 HG13 0.01 -0.03 0.13 -0.04 0.97 1.05 3glfB1 VAL 295 HG23 0.03 0.04 -0.03 -0.04 0.95 0.95 3glfB1 GLN 296 H 0.00 0.03 -0.92 -0.55 8.47 7.04 3glfB1 GLN 296 HA 0.00 0.12 0.62 -0.75 4.36 4.35 3glfB1 GLN 296 HB2 -0.01 0.38 0.08 -0.04 2.15 2.56 3glfB1 GLN 296 HB3 -0.00 -0.08 0.04 -0.04 2.02 1.93 3glfB1 GLN 296 HG2 0.01 0.07 -0.08 -0.04 2.40 2.36 3glfB1 GLN 296 HG3 0.01 0.12 -0.12 -0.04 2.39 2.36 3glfB1 GLN 296 HE21 0.02 -0.17 -0.21 -0.04 6.97 6.57 3glfB1 GLN 296 HE22 0.02 0.39 0.00 -0.04 7.69 8.06 3glfB1 LEU 297 H -0.01 0.21 -0.05 -0.55 8.37 7.97 3glfB1 LEU 297 HA -0.01 0.09 0.66 -0.75 4.35 4.34 3glfB1 LEU 297 HB2 -0.01 0.08 0.23 -0.04 1.64 1.89 3glfB1 LEU 297 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 3glfB1 LEU 297 HG -0.02 -0.01 0.03 -0.04 1.64 1.59 3glfB1 LEU 297 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3glfB1 LEU 297 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 3glfB1 SER 298 H 0.00 0.62 0.20 -0.55 8.46 8.73 3glfB1 SER 298 HA 0.00 0.17 0.09 -0.75 4.49 3.99 3glfB1 SER 298 HB2 0.00 -0.02 0.18 -0.04 3.95 4.06 3glfB1 SER 298 HB3 0.00 0.10 -0.09 -0.04 3.93 3.90 3glfB1 PRO 299 HA 0.01 0.17 0.58 -0.51 4.44 4.68 3glfB1 PRO 299 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3glfB1 PRO 299 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 3glfB1 PRO 299 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 3glfB1 PRO 299 HG3 0.00 0.11 0.05 -0.04 2.03 2.16 3glfB1 PRO 299 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3glfB1 PRO 299 HD3 0.00 0.24 0.07 -0.04 3.65 3.92 3glfB1 ALA 300 H 0.01 0.15 -0.09 -0.55 8.40 7.92 3glfB1 ALA 300 HA 0.01 0.09 0.26 -0.75 4.34 3.94 3glfB1 ALA 300 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3glfB1 ALA 301 H 0.01 0.23 -0.97 -0.55 8.40 7.12 3glfB1 ALA 301 HA 0.02 0.06 0.46 -0.75 4.34 4.13 3glfB1 ALA 301 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 3glfB1 LEU 302 H 0.01 0.34 -0.24 -0.55 8.37 7.94 3glfB1 LEU 302 HA 0.02 0.09 0.89 -0.75 4.35 4.60 3glfB1 LEU 302 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 3glfB1 LEU 302 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 3glfB1 LEU 302 HG 0.02 0.08 -0.04 -0.04 1.64 1.67 3glfB1 LEU 302 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3glfB1 LEU 302 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3glfB1 GLY 303 H 0.01 0.04 0.13 -0.55 8.43 8.06 3glfB1 GLY 303 HA2 0.01 0.16 0.30 -0.51 4.01 3.97 3glfB1 GLY 303 HA3 0.01 -0.17 0.38 -0.51 4.01 3.72 3glfB1 ASN 304 H 0.00 0.23 0.19 -0.55 8.53 8.40 3glfB1 ASN 304 HA 0.00 0.12 0.56 -0.75 4.76 4.69 3glfB1 ASN 304 HB2 -0.00 0.04 0.18 -0.04 2.88 3.06 3glfB1 ASN 304 HB3 0.00 0.00 0.00 -0.04 2.79 2.76 3glfB1 ASN 304 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 3glfB1 ASN 304 HD22 -0.01 0.01 0.04 -0.04 7.74 7.75 3glfB1 ASP 305 H 0.00 0.03 0.03 -0.55 8.40 7.92 3glfB1 ASP 305 HA 0.01 0.11 0.38 -0.75 4.63 4.37 3glfB1 ASP 305 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 3glfB1 ASP 305 HB3 0.01 -0.18 0.20 -0.04 2.70 2.68 3glfB1 MET 306 H 0.01 -0.01 -0.03 -0.55 8.47 7.89 3glfB1 MET 306 HA 0.01 0.05 0.28 -0.75 4.52 4.11 3glfB1 MET 306 HB2 0.01 0.14 0.03 -0.04 2.15 2.29 3glfB1 MET 306 HB3 0.01 -0.03 -0.05 -0.04 2.03 1.92 3glfB1 MET 306 HG2 0.01 -0.09 0.17 -0.04 2.63 2.68 3glfB1 MET 306 HG3 0.02 0.02 0.13 -0.04 2.56 2.68 3glfB1 MET 306 HE3 0.02 0.04 0.05 -0.04 2.10 2.17 3glfB1 ALA 307 H 0.01 0.29 -0.37 -0.55 8.40 7.78 3glfB1 ALA 307 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 3glfB1 ALA 307 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3glfB1 ALA 308 H 0.00 0.22 0.18 -0.55 8.40 8.26 3glfB1 ALA 308 HA 0.00 0.08 0.62 -0.75 4.34 4.28 3glfB1 ALA 308 HB3 0.00 0.01 0.16 -0.04 1.41 1.55 3glfB1 ILE 309 H 0.00 0.33 0.17 -0.55 8.25 8.21 3glfB1 ILE 309 HA 0.00 0.05 0.48 -0.75 4.18 3.97 3glfB1 ILE 309 HB 0.00 0.10 0.17 -0.04 1.89 2.13 3glfB1 ILE 309 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 3glfB1 ILE 309 HG13 0.00 -0.00 0.05 -0.04 1.21 1.21 3glfB1 ILE 309 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 3glfB1 ILE 309 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 3glfB1 GLU 310 H 0.01 0.21 -0.80 -0.55 8.60 7.47 3glfB1 GLU 310 HA 0.01 -0.02 0.05 -0.75 4.29 3.58 3glfB1 GLU 310 HB2 0.01 -0.10 -0.21 -0.04 2.09 1.74 3glfB1 GLU 310 HB3 0.01 0.31 -0.09 -0.04 1.99 2.17 3glfB1 GLU 310 HG2 0.01 0.03 -0.38 -0.04 2.34 1.95 3glfB1 GLU 310 HG3 0.01 -0.04 -0.22 -0.04 2.34 2.05 3glfB1 LEU 311 H 0.01 0.28 -0.12 -0.55 8.37 8.00 3glfB1 LEU 311 HA 0.01 0.05 0.36 -0.75 4.35 4.01 3glfB1 LEU 311 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 3glfB1 LEU 311 HB3 0.01 0.01 0.09 -0.04 1.64 1.70 3glfB1 LEU 311 HG 0.01 0.02 -0.26 -0.04 1.64 1.37 3glfB1 LEU 311 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 3glfB1 LEU 311 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 3glfB1 ARG 312 H 0.01 0.20 -0.16 -0.55 8.46 7.96 3glfB1 ARG 312 HA 0.01 0.02 0.34 -0.75 4.34 3.96 3glfB1 ARG 312 HB2 0.01 0.21 0.12 -0.04 1.90 2.19 3glfB1 ARG 312 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 3glfB1 ARG 312 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 3glfB1 ARG 312 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 3glfB1 ARG 312 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 3glfB1 ARG 312 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 3glfB1 MET 313 H 0.01 0.29 -0.35 -0.55 8.47 7.88 3glfB1 MET 313 HA 0.02 -0.00 0.25 -0.75 4.52 4.03 3glfB1 MET 313 HB2 0.01 0.14 0.10 -0.04 2.15 2.36 3glfB1 MET 313 HB3 0.02 0.02 -0.09 -0.04 2.03 1.95 3glfB1 MET 313 HG2 0.01 0.02 -0.09 -0.04 2.63 2.54 3glfB1 MET 313 HG3 0.02 -0.08 -0.15 -0.04 2.56 2.30 3glfB1 MET 313 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 3glfB1 ARG 314 H 0.01 0.41 0.03 -0.55 8.46 8.36 3glfB1 ARG 314 HA 0.02 0.07 0.40 -0.75 4.34 4.07 3glfB1 ARG 314 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 3glfB1 ARG 314 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 3glfB1 ARG 314 HG2 0.01 -0.00 0.06 -0.04 1.67 1.70 3glfB1 ARG 314 HG3 0.01 0.10 0.05 -0.04 1.67 1.78 3glfB1 ARG 314 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 3glfB1 ARG 314 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 3glfB1 GLU 315 H 0.01 0.33 -0.37 -0.55 8.60 8.03 3glfB1 GLU 315 HA 0.01 0.03 0.58 -0.75 4.29 4.15 3glfB1 GLU 315 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3glfB1 GLU 315 HB3 0.01 0.18 0.13 -0.04 1.99 2.27 3glfB1 GLU 315 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 3glfB1 GLU 315 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 3glfB1 LEU 316 H 0.02 0.55 0.09 -0.55 8.37 8.48 3glfB1 LEU 316 HA 0.03 0.03 0.42 -0.75 4.35 4.07 3glfB1 LEU 316 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 3glfB1 LEU 316 HB3 0.03 0.06 0.01 -0.04 1.64 1.69 3glfB1 LEU 316 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 3glfB1 LEU 316 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3glfB1 LEU 316 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 3glfB1 ALA 317 H 0.02 0.44 -0.36 -0.55 8.40 7.96 3glfB1 ALA 317 HA 0.03 -0.02 0.17 -0.75 4.34 3.77 3glfB1 ALA 317 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 3glfB1 ARG 318 H 0.02 0.37 -0.10 -0.55 8.46 8.19 3glfB1 ARG 318 HA 0.01 0.01 0.46 -0.75 4.34 4.08 3glfB1 ARG 318 HB2 0.02 0.05 0.24 -0.04 1.90 2.16 3glfB1 ARG 318 HB3 0.01 -0.07 0.00 -0.04 1.80 1.70 3glfB1 ARG 318 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 3glfB1 ARG 318 HG3 0.01 0.21 0.13 -0.04 1.67 1.99 3glfB1 ARG 318 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3glfB1 ARG 318 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 3glfB1 THR 319 H 0.02 0.54 -0.13 -0.55 8.28 8.16 3glfB1 THR 319 HA 0.02 0.07 0.50 -0.75 4.39 4.23 3glfB1 THR 319 HB 0.03 -0.05 0.10 -0.04 4.32 4.35 3glfB1 THR 319 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 3glfB1 ILE 320 H 0.03 0.63 -0.26 -0.55 8.25 8.10 3glfB1 ILE 320 HA 0.06 0.04 0.42 -0.75 4.18 3.95 3glfB1 ILE 320 HB 0.06 0.18 -0.13 -0.04 1.89 1.96 3glfB1 ILE 320 HG12 0.10 0.00 0.28 -0.04 1.49 1.83 3glfB1 ILE 320 HG13 0.06 0.17 -0.21 -0.04 1.21 1.19 3glfB1 ILE 320 HG23 0.11 -0.08 -0.15 -0.04 0.93 0.77 3glfB1 ILE 320 HD13 0.12 -0.07 -0.03 -0.04 0.88 0.87 3glfB1 PRO 321 HA 0.01 0.27 0.85 -0.51 4.44 5.05 3glfB1 PRO 321 HB2 -0.03 -0.28 0.19 -0.04 2.28 2.12 3glfB1 PRO 321 HB3 -0.01 0.10 0.15 -0.04 2.02 2.21 3glfB1 PRO 321 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 3glfB1 PRO 321 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 3glfB1 PRO 321 HD2 0.06 0.02 0.25 -0.04 3.68 3.98 3glfB1 PRO 321 HD3 0.05 0.22 0.16 -0.04 3.65 4.05 3glfB1 PRO 322 HA 0.00 0.07 0.39 -0.51 4.44 4.39 3glfB1 PRO 322 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.24 3glfB1 PRO 322 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 3glfB1 PRO 322 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 3glfB1 PRO 322 HG3 0.00 0.16 0.10 -0.04 2.03 2.26 3glfB1 PRO 322 HD2 -0.01 0.04 0.27 -0.04 3.68 3.95 3glfB1 PRO 322 HD3 0.01 0.46 0.38 -0.04 3.65 4.45 3glfB1 THR 323 H -0.02 0.10 -0.26 -0.55 8.28 7.55 3glfB1 THR 323 HA -0.04 0.14 0.64 -0.75 4.39 4.38 3glfB1 THR 323 HB -0.04 0.04 0.02 -0.04 4.32 4.30 3glfB1 THR 323 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 3glfB1 ASP 324 H -0.05 0.09 -0.13 -0.55 8.40 7.75 3glfB1 ASP 324 HA -0.19 0.08 0.59 -0.75 4.63 4.35 3glfB1 ASP 324 HB2 -0.05 0.22 0.32 -0.04 2.71 3.15 3glfB1 ASP 324 HB3 -0.19 0.00 0.05 -0.04 2.70 2.52 3glfB1 ILE 325 H 0.02 0.57 0.06 -0.55 8.25 8.35 3glfB1 ILE 325 HA 0.24 -0.01 0.46 -0.75 4.18 4.11 3glfB1 ILE 325 HB 0.04 0.06 0.08 -0.04 1.89 2.04 3glfB1 ILE 325 HG12 0.21 -0.06 0.02 -0.04 1.49 1.61 3glfB1 ILE 325 HG13 0.10 0.08 -0.09 -0.04 1.21 1.26 3glfB1 ILE 325 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 3glfB1 ILE 325 HD13 0.08 0.02 -0.09 -0.04 0.88 0.86 3glfB1 GLN 326 H -0.01 0.37 -0.28 -0.55 8.47 8.00 3glfB1 GLN 326 HA 0.02 0.00 0.58 -0.75 4.36 4.21 3glfB1 GLN 326 HB2 -0.08 0.00 0.10 -0.04 2.15 2.13 3glfB1 GLN 326 HB3 -0.04 0.10 0.09 -0.04 2.02 2.12 3glfB1 GLN 326 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 3glfB1 GLN 326 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.38 3glfB1 GLN 326 HE21 -0.12 -0.01 -0.00 -0.04 6.97 6.80 3glfB1 GLN 326 HE22 -0.05 0.01 0.01 -0.04 7.69 7.61 3glfB1 LEU 327 H -0.07 0.36 -0.47 -0.55 8.37 7.65 3glfB1 LEU 327 HA -0.02 0.04 0.70 -0.75 4.35 4.32 3glfB1 LEU 327 HB2 -0.11 0.03 0.20 -0.04 1.64 1.71 3glfB1 LEU 327 HB3 -0.29 0.07 0.27 -0.04 1.64 1.65 3glfB1 LEU 327 HG -0.08 -0.02 -0.08 -0.04 1.64 1.42 3glfB1 LEU 327 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3glfB1 LEU 327 HD23 -0.11 0.01 0.06 -0.04 0.89 0.80 3glfB1 TYR 328 H -0.16 0.45 0.10 -0.55 8.29 8.13 3glfB1 TYR 328 HA 0.06 0.07 0.44 -0.75 4.56 4.37 3glfB1 TYR 328 HB2 0.08 0.04 0.13 -0.04 3.06 3.27 3glfB1 TYR 328 HB3 0.06 -0.06 -0.02 -0.04 2.98 2.91 3glfB1 TYR 328 HD2 0.08 -0.02 -0.02 -0.04 7.15 7.15 3glfB1 TYR 328 HE2 0.22 0.06 -0.01 -0.04 6.85 7.08 3glfB1 TYR 329 H 0.30 0.58 -0.09 -0.55 8.29 8.53 3glfB1 TYR 329 HA 0.08 -0.06 0.44 -0.75 4.56 4.26 3glfB1 TYR 329 HB2 0.07 0.15 0.11 -0.04 3.06 3.35 3glfB1 TYR 329 HB3 0.04 0.11 0.08 -0.04 2.98 3.17 3glfB1 TYR 329 HD2 0.05 0.01 -0.22 -0.04 7.15 6.95 3glfB1 TYR 329 HE2 0.11 -0.00 -0.01 -0.04 6.85 6.91 3glfB1 GLN 330 H 0.17 0.50 -0.31 -0.55 8.47 8.28 3glfB1 GLN 330 HA 0.16 -0.03 0.35 -0.75 4.36 4.09 3glfB1 GLN 330 HB2 0.04 0.22 0.17 -0.04 2.15 2.55 3glfB1 GLN 330 HB3 0.03 -0.08 -0.01 -0.04 2.02 1.92 3glfB1 GLN 330 HG2 0.04 -0.10 0.07 -0.04 2.40 2.37 3glfB1 GLN 330 HG3 0.06 0.28 0.17 -0.04 2.39 2.86 3glfB1 GLN 330 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3glfB1 GLN 330 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 3glfB1 THR 331 H 0.07 0.44 -0.26 -0.55 8.28 7.98 3glfB1 THR 331 HA -0.01 0.02 0.33 -0.75 4.39 3.97 3glfB1 THR 331 HB 0.06 0.02 0.02 -0.04 4.32 4.38 3glfB1 THR 331 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.05 3glfB1 LEU 332 H 0.03 0.60 -0.03 -0.55 8.37 8.42 3glfB1 LEU 332 HA -0.02 0.01 0.51 -0.75 4.35 4.10 3glfB1 LEU 332 HB2 -0.10 0.11 0.14 -0.04 1.64 1.75 3glfB1 LEU 332 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.43 3glfB1 LEU 332 HG 0.01 0.09 -0.02 -0.04 1.64 1.68 3glfB1 LEU 332 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3glfB1 LEU 332 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 3glfB1 LEU 333 H -0.05 0.67 -0.04 -0.55 8.37 8.40 3glfB1 LEU 333 HA -0.04 -0.03 0.37 -0.75 4.35 3.90 3glfB1 LEU 333 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 3glfB1 LEU 333 HB3 0.07 0.13 0.13 -0.04 1.64 1.93 3glfB1 LEU 333 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 3glfB1 LEU 333 HD13 0.02 -0.03 0.06 -0.04 0.93 0.95 3glfB1 LEU 333 HD23 0.17 0.00 -0.01 -0.04 0.89 1.01 3glfB1 ILE 334 H 0.01 0.49 -0.27 -0.55 8.25 7.92 3glfB1 ILE 334 HA 0.02 -0.00 0.42 -0.75 4.18 3.86 3glfB1 ILE 334 HB -0.01 0.13 0.16 -0.04 1.89 2.13 3glfB1 ILE 334 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 3glfB1 ILE 334 HG13 0.02 0.14 0.12 -0.04 1.21 1.44 3glfB1 ILE 334 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.67 3glfB1 ILE 334 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 3glfB1 GLY 335 H -0.01 0.66 -0.01 -0.55 8.43 8.53 3glfB1 GLY 335 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.94 3glfB1 GLY 335 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 3glfB1 ARG 336 H -0.00 0.51 -0.42 -0.55 8.46 7.99 3glfB1 ARG 336 HA 0.00 -0.04 0.57 -0.75 4.34 4.12 3glfB1 ARG 336 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 3glfB1 ARG 336 HB3 0.00 0.23 0.21 -0.04 1.80 2.20 3glfB1 ARG 336 HG2 0.00 0.01 -0.16 -0.04 1.67 1.48 3glfB1 ARG 336 HG3 0.01 -0.08 0.04 -0.04 1.67 1.59 3glfB1 ARG 336 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.08 3glfB1 ARG 336 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.21 3glfB1 LYS 337 H 0.02 0.54 0.12 -0.55 8.42 8.55 3glfB1 LYS 337 HA 0.04 -0.03 0.38 -0.75 4.32 3.96 3glfB1 LYS 337 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 3glfB1 LYS 337 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 3glfB1 LYS 337 HG2 0.04 -0.06 0.06 -0.04 1.46 1.45 3glfB1 LYS 337 HG3 0.03 0.15 0.09 -0.04 1.46 1.69 3glfB1 LYS 337 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 3glfB1 LYS 337 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3glfB1 LYS 337 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 3glfB1 LYS 337 HE3 0.04 0.02 -0.10 -0.04 2.99 2.90 3glfB1 GLU 338 H 0.04 0.47 -0.45 -0.55 8.60 8.11 3glfB1 GLU 338 HA 0.18 0.06 0.60 -0.75 4.29 4.38 3glfB1 GLU 338 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 3glfB1 GLU 338 HB3 0.05 -0.11 -0.02 -0.04 1.99 1.87 3glfB1 GLU 338 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.25 3glfB1 GLU 338 HG3 0.02 0.15 -0.10 -0.04 2.34 2.37 3glfB1 LEU 339 H 0.01 0.46 -0.15 -0.55 8.37 8.15 3glfB1 LEU 339 HA -0.01 -0.10 0.26 -0.75 4.35 3.75 3glfB1 LEU 339 HB2 -0.00 0.20 0.23 -0.04 1.64 2.03 3glfB1 LEU 339 HB3 -0.01 0.17 0.21 -0.04 1.64 1.97 3glfB1 LEU 339 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 3glfB1 LEU 339 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 3glfB1 LEU 339 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.81 3glfB1 PRO 340 HA -0.12 0.05 0.61 -0.51 4.44 4.47 3glfB1 PRO 340 HB2 -0.61 0.05 -0.09 -0.04 2.28 1.60 3glfB1 PRO 340 HB3 -0.21 -0.05 0.09 -0.04 2.02 1.81 3glfB1 PRO 340 HG2 -0.19 0.06 -0.01 -0.04 2.03 1.84 3glfB1 PRO 340 HG3 -0.10 -0.06 -0.00 -0.04 2.03 1.82 3glfB1 PRO 340 HD2 -0.13 0.21 -0.41 -0.04 3.68 3.32 3glfB1 PRO 340 HD3 -0.05 0.33 -0.05 -0.04 3.65 3.84 3glfB1 TYR 341 H -0.03 0.54 -0.19 -0.55 8.29 8.06 3glfB1 TYR 341 HA -0.00 0.10 0.77 -0.75 4.56 4.68 3glfB1 TYR 341 HB2 -0.01 0.14 0.11 -0.04 3.06 3.26 3glfB1 TYR 341 HB3 -0.01 -0.08 0.05 -0.04 2.98 2.90 3glfB1 TYR 341 HD2 -0.00 0.05 0.05 -0.04 7.15 7.21 3glfB1 TYR 341 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 3glfB1 ALA 342 H 0.05 0.22 -0.02 -0.55 8.40 8.11 3glfB1 ALA 342 HA 0.02 0.07 0.47 -0.75 4.34 4.15 3glfB1 ALA 342 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 3glfB1 PRO 343 HA 0.01 0.18 0.05 -0.51 4.44 4.17 3glfB1 PRO 343 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.14 3glfB1 PRO 343 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 3glfB1 PRO 343 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 3glfB1 PRO 343 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 3glfB1 PRO 343 HD2 -0.04 -0.02 0.05 -0.04 3.68 3.63 3glfB1 PRO 343 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 3glfB1 ASP 344 H -0.05 0.29 -0.34 -0.55 8.40 7.75 3glfB1 ASP 344 HA -0.02 0.17 0.68 -0.75 4.63 4.70 3glfB1 ASP 344 HB2 -0.04 0.17 -0.16 -0.04 2.71 2.64 3glfB1 ASP 344 HB3 -0.09 -0.23 0.11 -0.04 2.70 2.46 3glfB1 ARG 345 H -0.01 0.24 0.11 -0.55 8.46 8.25 3glfB1 ARG 345 HA -0.07 0.25 0.38 -0.75 4.34 4.14 3glfB1 ARG 345 HB2 0.22 -0.04 0.10 -0.04 1.90 2.13 3glfB1 ARG 345 HB3 0.12 -0.06 0.08 -0.04 1.80 1.90 3glfB1 ARG 345 HG2 0.01 0.21 0.04 -0.04 1.67 1.89 3glfB1 ARG 345 HG3 0.07 0.01 0.10 -0.04 1.67 1.81 3glfB1 ARG 345 HD2 0.10 -0.07 0.05 -0.04 3.22 3.26 3glfB1 ARG 345 HD3 0.08 -0.08 0.01 -0.04 3.22 3.19 3glfB1 ARG 346 H -0.31 0.09 -0.24 -0.55 8.46 7.45 3glfB1 ARG 346 HA -1.77 0.08 0.49 -0.75 4.34 2.38 3glfB1 ARG 346 HB2 -0.36 0.06 0.09 -0.04 1.90 1.65 3glfB1 ARG 346 HB3 -0.26 -0.06 0.09 -0.04 1.80 1.53 3glfB1 ARG 346 HG2 -0.32 0.01 -0.19 -0.04 1.67 1.13 3glfB1 ARG 346 HG3 -0.85 -0.01 -0.02 -0.04 1.67 0.74 3glfB1 ARG 346 HD2 0.13 0.03 0.00 -0.04 3.22 3.34 3glfB1 ARG 346 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 3glfB1 MET 347 H -0.21 0.07 -0.10 -0.55 8.47 7.67 3glfB1 MET 347 HA -0.16 0.01 0.29 -0.75 4.52 3.90 3glfB1 MET 347 HB2 -0.09 0.02 0.13 -0.04 2.15 2.17 3glfB1 MET 347 HB3 -0.08 0.04 0.02 -0.04 2.03 1.98 3glfB1 MET 347 HG2 -0.08 0.02 0.05 -0.04 2.63 2.58 3glfB1 MET 347 HG3 -0.09 -0.07 0.07 -0.04 2.56 2.42 3glfB1 MET 347 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 3glfB1 GLY 348 H -0.17 0.51 -0.53 -0.55 8.43 7.69 3glfB1 GLY 348 HA2 -0.07 0.00 0.34 -0.51 4.01 3.77 3glfB1 GLY 348 HA3 -0.09 0.09 0.28 -0.51 4.01 3.79 3glfB1 VAL 349 H -0.28 0.58 0.12 -0.55 8.24 8.11 3glfB1 VAL 349 HA -0.08 0.03 0.57 -0.75 4.13 3.90 3glfB1 VAL 349 HB -0.49 0.08 0.21 -0.04 2.12 1.88 3glfB1 VAL 349 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 3glfB1 VAL 349 HG23 0.06 0.00 0.04 -0.04 0.95 1.01 3glfB1 GLU 350 H -0.27 0.65 -0.14 -0.55 8.60 8.29 3glfB1 GLU 350 HA -0.11 0.00 0.39 -0.75 4.29 3.82 3glfB1 GLU 350 HB2 -0.18 0.03 0.02 -0.04 2.09 1.92 3glfB1 GLU 350 HB3 -0.09 0.01 -0.04 -0.04 1.99 1.83 3glfB1 GLU 350 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.21 3glfB1 GLU 350 HG3 -0.18 -0.03 -0.04 -0.04 2.34 2.05 3glfB1 MET 351 H -0.09 0.85 0.01 -0.55 8.47 8.70 3glfB1 MET 351 HA -0.02 -0.01 0.37 -0.75 4.52 4.10 3glfB1 MET 351 HB2 -0.05 0.17 0.14 -0.04 2.15 2.37 3glfB1 MET 351 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 3glfB1 MET 351 HG2 -0.04 -0.05 0.03 -0.04 2.63 2.54 3glfB1 MET 351 HG3 -0.03 -0.02 0.01 -0.04 2.56 2.49 3glfB1 MET 351 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.05 3glfB1 THR 352 H -0.05 0.29 -0.65 -0.55 8.28 7.31 3glfB1 THR 352 HA -0.02 0.10 0.64 -0.75 4.39 4.36 3glfB1 THR 352 HB -0.03 0.09 0.22 -0.04 4.32 4.55 3glfB1 THR 352 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 3glfB1 LEU 353 H -0.03 0.66 0.12 -0.55 8.37 8.58 3glfB1 LEU 353 HA 0.01 0.05 0.70 -0.75 4.35 4.35 3glfB1 LEU 353 HB2 -0.03 0.11 0.15 -0.04 1.64 1.84 3glfB1 LEU 353 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3glfB1 LEU 353 HG -0.01 0.07 0.04 -0.04 1.64 1.70 3glfB1 LEU 353 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 3glfB1 LEU 353 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3glfB1 LEU 354 H -0.01 0.71 -0.05 -0.55 8.37 8.48 3glfB1 LEU 354 HA 0.02 0.01 0.34 -0.75 4.35 3.97 3glfB1 LEU 354 HB2 0.01 0.02 0.10 -0.04 1.64 1.72 3glfB1 LEU 354 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 3glfB1 LEU 354 HG -0.02 0.14 0.00 -0.04 1.64 1.73 3glfB1 LEU 354 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3glfB1 LEU 354 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3glfB1 ARG 355 H 0.03 0.38 -0.44 -0.55 8.46 7.87 3glfB1 ARG 355 HA 0.17 -0.00 0.50 -0.75 4.34 4.25 3glfB1 ARG 355 HB2 -0.01 0.15 0.19 -0.04 1.90 2.18 3glfB1 ARG 355 HB3 -0.03 0.09 0.12 -0.04 1.80 1.93 3glfB1 ARG 355 HG2 -0.37 -0.01 -0.08 -0.04 1.67 1.17 3glfB1 ARG 355 HG3 -0.19 -0.04 0.05 -0.04 1.67 1.45 3glfB1 ARG 355 HD2 -0.15 0.02 -0.00 -0.04 3.22 3.05 3glfB1 ARG 355 HD3 -0.37 -0.03 -0.02 -0.04 3.22 2.76 3glfB1 ALA 356 H 0.06 0.53 -0.14 -0.55 8.40 8.30 3glfB1 ALA 356 HA 0.17 0.01 0.47 -0.75 4.34 4.23 3glfB1 ALA 356 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 3glfB1 LEU 357 H 0.10 0.37 -0.46 -0.55 8.37 7.83 3glfB1 LEU 357 HA 0.08 0.10 0.49 -0.75 4.35 4.28 3glfB1 LEU 357 HB2 0.04 0.05 0.16 -0.04 1.64 1.85 3glfB1 LEU 357 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 3glfB1 LEU 357 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 3glfB1 LEU 357 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.76 3glfB1 LEU 357 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.67 3glfB1 ALA 358 H 0.16 0.56 0.11 -0.55 8.40 8.69 3glfB1 ALA 358 HA 0.03 -0.05 0.50 -0.75 4.34 4.06 3glfB1 ALA 358 HB3 0.09 -0.00 0.11 -0.04 1.41 1.56 3glfB1 PHE 359 H 0.49 0.40 -0.34 -0.55 8.34 8.34 3glfB1 PHE 359 HA 0.04 0.13 0.65 -0.75 4.62 4.68 3glfB1 PHE 359 HB2 0.05 0.12 0.03 -0.04 3.15 3.31 3glfB1 PHE 359 HB3 0.02 -0.07 0.12 -0.04 3.06 3.08 3glfB1 PHE 359 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 3glfB1 PHE 359 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 3glfB1 PHE 359 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 3glfB1 HIS 360 H 0.25 0.34 -0.64 -0.55 8.41 7.82 3glfB1 HIS 360 HA 0.14 0.02 0.55 -0.75 4.63 4.59 3glfB1 HIS 360 HB2 0.12 0.20 0.22 -0.04 3.26 3.76 3glfB1 HIS 360 HB3 0.07 -0.06 -0.17 -0.04 3.20 3.00 3glfB1 HIS 360 HD2 0.47 0.01 0.04 -0.04 6.97 7.44 3glfB1 HIS 360 HE1 0.09 0.06 0.08 -0.04 7.75 7.94 3glfB1 PRO 361 HA -0.06 0.11 0.55 -0.51 4.44 4.52 3glfB1 PRO 361 HB2 -0.19 -0.06 0.12 -0.04 2.28 2.11 3glfB1 PRO 361 HB3 -0.11 -0.01 0.09 -0.04 2.02 1.96 3glfB1 PRO 361 HG2 -0.28 -0.07 0.14 -0.04 2.03 1.78 3glfB1 PRO 361 HG3 -0.13 0.08 0.12 -0.04 2.03 2.06 3glfB1 PRO 361 HD2 -0.41 -0.00 0.28 -0.04 3.68 3.50 3glfB1 PRO 361 HD3 -0.08 0.44 0.38 -0.04 3.65 4.35 3glfB1 ARG 362 H -0.47 0.08 0.00 -0.55 8.46 7.52 3glfB1 ARG 362 HA -0.04 0.03 0.34 -0.75 4.34 3.91 3glfB1 ARG 362 HB2 -0.10 0.04 0.15 -0.04 1.90 1.95 3glfB1 ARG 362 HB3 0.06 0.03 0.01 -0.04 1.80 1.87 3glfB1 ARG 362 HG2 -0.13 -0.06 0.10 -0.04 1.67 1.54 3glfB1 ARG 362 HG3 0.01 0.04 0.06 -0.04 1.67 1.74 3glfB1 ARG 362 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 3glfB1 ARG 362 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3glfB1 MET 363 H 0.51 0.08 -0.13 -0.55 8.47 8.38 3glfB1 MET 363 HA 0.09 0.21 0.76 -0.75 4.52 4.83 3glfB1 MET 363 HB2 0.16 -0.03 0.11 -0.04 2.15 2.35 3glfB1 MET 363 HB3 0.08 0.02 0.13 -0.04 2.03 2.21 3glfB1 MET 363 HG2 0.06 0.04 0.03 -0.04 2.63 2.71 3glfB1 MET 363 HG3 0.10 -0.05 -0.30 -0.04 2.56 2.26 3glfB1 MET 363 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3glfB1 PRO 364 HA 0.12 0.13 0.29 -0.51 4.44 4.47 3glfB1 PRO 364 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.12 3glfB1 PRO 364 HB3 -0.00 0.16 0.14 -0.04 2.02 2.28 3glfB1 PRO 364 HG2 -0.00 -0.10 0.02 -0.04 2.03 1.91 3glfB1 PRO 364 HG3 0.02 0.36 -0.01 -0.04 2.03 2.36 3glfB1 PRO 364 HD2 0.03 -0.00 0.01 -0.04 3.68 3.68 3glfB1 PRO 364 HD3 0.05 0.22 -0.49 -0.04 3.65 3.39 3glfB1 LEU 365 H -0.00 0.27 0.23 -0.55 8.37 8.32 3glfB1 LEU 365 HA 0.01 0.15 0.46 -0.75 4.35 4.21 3glfB1 LEU 365 HB2 0.02 0.02 -0.12 -0.04 1.64 1.52 3glfB1 LEU 365 HB3 -0.01 -0.04 0.17 -0.04 1.64 1.72 3glfB1 LEU 365 HG -0.00 0.13 -0.22 -0.04 1.64 1.51 3glfB1 LEU 365 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3glfB1 LEU 365 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 3glfB1 PRO 366 HA -0.01 0.00 0.28 -0.51 4.44 4.20 3glfB1 PRO 366 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 3glfB1 PRO 366 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 3glfB1 PRO 366 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 3glfB1 PRO 366 HG3 -0.00 -0.00 0.09 -0.04 2.03 2.07 3glfB1 PRO 366 HD2 -0.00 0.03 0.20 -0.04 3.68 3.86 3glfB1 PRO 366 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 3glfB1 GLU 367 H -0.02 0.10 0.19 -0.55 8.60 8.33 3glfB1 GLU 367 HA -0.02 0.22 0.86 -0.75 4.29 4.60 3glfB1 GLU 367 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 3glfB1 GLU 367 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 3glfB1 GLU 367 HG2 -0.02 -0.15 -0.27 -0.04 2.34 1.86 3glfB1 GLU 367 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 3glfB1 PRO 368 HA -0.01 0.12 0.31 -0.51 4.44 4.35 3glfB1 PRO 368 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 3glfB1 PRO 368 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3glfB1 PRO 368 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3glfB1 PRO 368 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3glfB1 PRO 368 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 3glfB1 PRO 368 HD3 -0.01 0.18 0.16 -0.04 3.65 3.95