============================================================================= 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. PHE 33 1.000 78.248 25.073 20.235 -99.200 -91.000 TRP 34 1.040 82.464 31.553 22.834 -99.200 -91.000 TRP6 34 1.020 81.625 32.400 24.876 -99.200 -91.000 TRP 36 1.040 81.401 38.353 16.677 -99.200 -91.000 TRP6 36 1.020 82.162 40.196 17.957 -99.200 -91.000 PHE 40 1.000 71.753 46.414 10.378 -99.200 -91.000 TYR 47 0.840 72.517 34.653 16.517 -99.200 -91.000 TYR 50 0.840 76.066 28.989 15.440 -99.200 -91.000 TYR 53 0.840 82.490 20.564 19.504 -99.200 -91.000 TYR 58 0.840 76.308 26.246 11.116 -99.200 -91.000 TYR 59 0.840 81.162 32.992 8.805 -99.200 -91.000 HIS 60 0.900 71.462 36.935 7.973 -99.200 -91.000 TYR 78 0.840 83.254 35.607 20.573 -99.200 -91.000 TYR 79 0.840 90.311 37.953 18.008 -99.200 -91.000 TYR 93 0.840 78.717 45.811 14.053 -99.200 -91.000 TYR 94 0.840 74.200 44.938 21.420 -99.200 -91.000 TRP 98 1.040 74.172 28.484 19.573 -99.200 -91.000 TRP6 98 1.020 72.745 27.040 20.779 -99.200 -91.000 TRP 103 1.040 72.951 38.794 25.140 -99.200 -91.000 TRP6 103 1.020 72.407 39.542 22.967 -99.200 -91.000 TYR 122 0.840 74.900 78.032 13.237 -99.200 -91.000 TYR 145 0.840 77.956 66.924 16.485 -99.200 -91.000 PHE 146 1.000 82.448 61.457 11.479 -99.200 -91.000 TRP 154 1.040 70.774 74.667 27.777 -99.200 -91.000 TRP6 154 1.020 70.476 76.370 26.164 -99.200 -91.000 HIS 164 0.900 62.193 68.260 27.068 -99.200 -91.000 PHE 166 1.000 64.529 67.500 21.312 -99.200 -91.000 TYR 175 0.840 76.996 61.748 13.623 -99.200 -91.000 TRP 188 1.040 66.882 85.174 27.579 -99.200 -91.000 TRP6 188 1.020 65.656 85.956 25.712 -99.200 -91.000 HIS 199 0.900 83.412 67.298 17.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xguB1 GLU 1 HA 0.04 -0.08 0.19 -0.75 4.29 3.68 1xguB1 GLU 1 HB2 0.04 -0.02 0.05 -0.04 2.09 2.11 1xguB1 GLU 1 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 1xguB1 GLU 1 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.23 1xguB1 GLU 1 HG3 0.04 0.07 -0.44 -0.04 2.34 1.97 1xguB1 VAL 2 H 0.06 0.02 0.08 -0.55 8.24 7.85 1xguB1 VAL 2 HA 0.07 0.35 0.83 -0.75 4.13 4.63 1xguB1 VAL 2 HB 0.13 -0.02 -0.06 -0.04 2.12 2.13 1xguB1 VAL 2 HG13 0.11 -0.03 0.00 -0.04 0.97 1.02 1xguB1 VAL 2 HG23 0.23 -0.01 -0.20 -0.04 0.95 0.94 1xguB1 GLN 3 H 0.04 0.57 0.38 -0.55 8.47 8.93 1xguB1 GLN 3 HA 0.07 0.13 0.83 -0.75 4.36 4.63 1xguB1 GLN 3 HB2 0.02 -0.03 0.03 -0.04 2.15 2.12 1xguB1 GLN 3 HB3 0.03 0.02 0.03 -0.04 2.02 2.05 1xguB1 GLN 3 HG2 0.05 0.06 -0.09 -0.04 2.40 2.37 1xguB1 GLN 3 HG3 0.04 0.10 -0.48 -0.04 2.39 2.00 1xguB1 GLN 3 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.87 1xguB1 GLN 3 HE22 0.03 0.04 -0.09 -0.04 7.69 7.62 1xguB1 LEU 4 H 0.05 0.24 0.11 -0.55 8.37 8.23 1xguB1 LEU 4 HA -0.08 0.42 0.98 -0.75 4.35 4.92 1xguB1 LEU 4 HB2 0.05 -0.00 -0.28 -0.04 1.64 1.36 1xguB1 LEU 4 HB3 -0.06 -0.08 -0.18 -0.04 1.64 1.28 1xguB1 LEU 4 HG -0.14 -0.01 -0.25 -0.04 1.64 1.20 1xguB1 LEU 4 HD13 -0.06 0.04 -0.36 -0.04 0.93 0.51 1xguB1 LEU 4 HD23 0.15 0.00 -0.46 -0.04 0.89 0.54 1xguB1 GLN 5 H -0.11 0.34 0.22 -0.55 8.47 8.37 1xguB1 GLN 5 HA 0.01 0.00 0.90 -0.75 4.36 4.51 1xguB1 GLN 5 HB2 -0.01 0.07 -0.15 -0.04 2.15 2.01 1xguB1 GLN 5 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.04 1xguB1 GLN 5 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 1xguB1 GLN 5 HG3 -0.00 0.08 -0.22 -0.04 2.39 2.20 1xguB1 GLN 5 HE21 0.02 -0.01 0.08 -0.04 6.97 7.02 1xguB1 GLN 5 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1xguB1 GLU 6 H 0.03 0.05 0.20 -0.55 8.60 8.33 1xguB1 GLU 6 HA 0.05 0.41 0.99 -0.75 4.29 4.98 1xguB1 GLU 6 HB2 0.08 -0.00 -0.01 -0.04 2.09 2.12 1xguB1 GLU 6 HB3 0.18 0.07 0.00 -0.04 1.99 2.20 1xguB1 GLU 6 HG2 0.26 0.09 -0.10 -0.04 2.34 2.55 1xguB1 GLU 6 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.23 1xguB1 SER 7 H 0.08 0.43 0.41 -0.55 8.46 8.84 1xguB1 SER 7 HA 0.02 0.12 0.62 -0.75 4.49 4.49 1xguB1 SER 7 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1xguB1 SER 7 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 1xguB1 GLY 8 H -0.01 0.25 0.18 -0.55 8.43 8.32 1xguB1 GLY 8 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.82 1xguB1 GLY 8 HA3 -0.04 0.25 0.76 -0.51 4.01 4.48 1xguB1 PRO 9 HA -0.03 -0.04 0.51 -0.51 4.44 4.37 1xguB1 PRO 9 HB2 -0.05 0.03 0.12 -0.04 2.28 2.33 1xguB1 PRO 9 HB3 -0.03 0.07 0.17 -0.04 2.02 2.20 1xguB1 PRO 9 HG2 -0.04 0.04 0.15 -0.04 2.03 2.14 1xguB1 PRO 9 HG3 -0.03 0.01 0.14 -0.04 2.03 2.11 1xguB1 PRO 9 HD2 -0.06 0.33 0.32 -0.04 3.68 4.23 1xguB1 PRO 9 HD3 -0.03 0.04 0.24 -0.04 3.65 3.86 1xguB1 SER 10 H -0.02 0.08 0.28 -0.55 8.46 8.25 1xguB1 SER 10 HA -0.03 0.28 0.81 -0.75 4.49 4.80 1xguB1 SER 10 HB2 -0.02 -0.01 0.20 -0.04 3.95 4.08 1xguB1 SER 10 HB3 -0.02 0.03 0.18 -0.04 3.93 4.08 1xguB1 LEU 11 H -0.00 0.07 -0.07 -0.55 8.37 7.81 1xguB1 LEU 11 HA 0.05 0.31 1.03 -0.75 4.35 4.98 1xguB1 LEU 11 HB2 0.06 -0.00 -0.10 -0.04 1.64 1.55 1xguB1 LEU 11 HB3 0.05 -0.07 0.10 -0.04 1.64 1.68 1xguB1 LEU 11 HG 0.11 -0.01 -0.30 -0.04 1.64 1.40 1xguB1 LEU 11 HD13 0.27 0.06 -0.03 -0.04 0.93 1.19 1xguB1 LEU 11 HD23 0.22 0.01 -0.07 -0.04 0.89 1.01 1xguB1 VAL 12 H 0.05 0.71 0.26 -0.55 8.24 8.71 1xguB1 VAL 12 HA 0.00 0.13 0.87 -0.75 4.13 4.38 1xguB1 VAL 12 HB -0.01 -0.04 -0.18 -0.04 2.12 1.86 1xguB1 VAL 12 HG13 -0.03 0.04 -0.42 -0.04 0.97 0.52 1xguB1 VAL 12 HG23 -0.06 -0.01 -0.29 -0.04 0.95 0.55 1xguB1 LYS 13 H 0.00 0.11 0.09 -0.55 8.42 8.06 1xguB1 LYS 13 HA 0.01 0.28 0.56 -0.75 4.32 4.41 1xguB1 LYS 13 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 1xguB1 LYS 13 HB3 -0.01 0.04 0.05 -0.04 1.79 1.84 1xguB1 LYS 13 HG2 0.00 0.12 0.04 -0.04 1.46 1.59 1xguB1 LYS 13 HG3 0.01 -0.08 -0.00 -0.04 1.46 1.35 1xguB1 LYS 13 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 1xguB1 LYS 13 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1xguB1 LYS 13 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1xguB1 LYS 13 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1xguB1 PRO 14 HA -0.00 0.12 0.22 -0.51 4.44 4.27 1xguB1 PRO 14 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 1xguB1 PRO 14 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 1xguB1 PRO 14 HG2 -0.02 0.00 -0.01 -0.04 2.03 1.96 1xguB1 PRO 14 HG3 -0.00 -0.01 -0.11 -0.04 2.03 1.86 1xguB1 PRO 14 HD2 -0.02 0.12 0.01 -0.04 3.68 3.75 1xguB1 PRO 14 HD3 -0.01 0.13 -0.24 -0.04 3.65 3.49 1xguB1 SER 15 H -0.00 0.83 0.19 -0.55 8.46 8.93 1xguB1 SER 15 HA -0.01 0.00 0.35 -0.75 4.49 4.08 1xguB1 SER 15 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 1xguB1 SER 15 HB3 -0.01 -0.07 -0.28 -0.04 3.93 3.53 1xguB1 GLN 16 H -0.01 0.49 -0.56 -0.55 8.47 7.84 1xguB1 GLN 16 HA -0.02 0.13 0.71 -0.75 4.36 4.42 1xguB1 GLN 16 HB2 -0.02 0.14 0.03 -0.04 2.15 2.27 1xguB1 GLN 16 HB3 -0.02 -0.13 0.18 -0.04 2.02 2.00 1xguB1 GLN 16 HG2 -0.01 0.17 -0.15 -0.04 2.40 2.36 1xguB1 GLN 16 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 1xguB1 GLN 16 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1xguB1 GLN 16 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 1xguB1 THR 17 H -0.04 0.14 0.15 -0.55 8.28 7.99 1xguB1 THR 17 HA -0.05 0.31 1.02 -0.75 4.39 4.91 1xguB1 THR 17 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 1xguB1 THR 17 HG23 -0.08 0.00 -0.34 -0.04 1.22 0.77 1xguB1 LEU 18 H -0.09 0.68 0.26 -0.55 8.37 8.68 1xguB1 LEU 18 HA -0.12 0.12 0.68 -0.75 4.35 4.27 1xguB1 LEU 18 HB2 -0.12 -0.00 -0.06 -0.04 1.64 1.42 1xguB1 LEU 18 HB3 -0.17 -0.01 0.13 -0.04 1.64 1.55 1xguB1 LEU 18 HG -0.29 0.07 -0.15 -0.04 1.64 1.23 1xguB1 LEU 18 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.28 1xguB1 LEU 18 HD23 -0.49 -0.01 -0.50 -0.04 0.89 -0.15 1xguB1 SER 19 H -0.14 0.26 0.16 -0.55 8.46 8.19 1xguB1 SER 19 HA -0.19 0.38 1.10 -0.75 4.49 5.03 1xguB1 SER 19 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.90 1xguB1 SER 19 HB3 -0.09 0.01 0.02 -0.04 3.93 3.83 1xguB1 LEU 20 H -0.27 0.48 0.33 -0.55 8.37 8.37 1xguB1 LEU 20 HA -0.08 0.28 0.96 -0.75 4.35 4.76 1xguB1 LEU 20 HB2 -0.77 -0.08 -0.02 -0.04 1.64 0.73 1xguB1 LEU 20 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 1xguB1 LEU 20 HG -0.38 -0.04 -0.48 -0.04 1.64 0.70 1xguB1 LEU 20 HD13 -0.30 -0.01 -0.17 -0.04 0.93 0.41 1xguB1 LEU 20 HD23 -0.09 0.04 -0.18 -0.04 0.89 0.62 1xguB1 THR 21 H 0.09 0.72 0.42 -0.55 8.28 8.97 1xguB1 THR 21 HA 0.20 0.19 1.04 -0.75 4.39 5.07 1xguB1 THR 21 HB 0.09 0.04 0.12 -0.04 4.32 4.52 1xguB1 THR 21 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 1xguB1 CYS 22 H -0.28 0.62 0.33 -0.55 8.50 8.62 1xguB1 CYS 22 HA -0.21 0.31 0.99 -0.75 4.58 4.91 1xguB1 CYS 22 HB2 -1.11 -0.02 -0.08 -0.04 2.97 1.72 1xguB1 CYS 22 HB3 -1.56 -0.04 0.16 -0.04 2.97 1.49 1xguB1 SER 23 H -0.15 0.66 0.29 -0.55 8.46 8.72 1xguB1 SER 23 HA -0.18 0.15 0.93 -0.75 4.49 4.64 1xguB1 SER 23 HB2 -0.07 -0.05 0.15 -0.04 3.95 3.95 1xguB1 SER 23 HB3 -0.07 0.10 0.01 -0.04 3.93 3.93 1xguB1 VAL 24 H -0.19 0.67 0.43 -0.55 8.24 8.59 1xguB1 VAL 24 HA -0.19 0.19 0.91 -0.75 4.13 4.29 1xguB1 VAL 24 HB -0.26 0.03 0.06 -0.04 2.12 1.90 1xguB1 VAL 24 HG13 -0.19 -0.01 -0.26 -0.04 0.97 0.47 1xguB1 VAL 24 HG23 -0.81 -0.02 -0.18 -0.04 0.95 -0.10 1xguB1 THR 25 H -0.04 0.56 0.39 -0.55 8.28 8.64 1xguB1 THR 25 HA -0.01 0.17 0.91 -0.75 4.39 4.70 1xguB1 THR 25 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1xguB1 THR 25 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.93 1xguB1 GLY 26 H 0.02 0.15 0.11 -0.55 8.43 8.16 1xguB1 GLY 26 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1xguB1 GLY 26 HA3 0.04 0.37 0.60 -0.51 4.01 4.51 1xguB1 ASP 27 H 0.05 0.24 -0.49 -0.55 8.40 7.66 1xguB1 ASP 27 HA 0.07 0.11 0.49 -0.75 4.63 4.54 1xguB1 ASP 27 HB2 0.10 0.09 -0.26 -0.04 2.71 2.60 1xguB1 ASP 27 HB3 0.20 -0.01 -0.20 -0.04 2.70 2.65 1xguB1 SER 28 H 0.10 0.14 0.09 -0.55 8.46 8.24 1xguB1 SER 28 HA 0.06 0.19 0.60 -0.75 4.49 4.59 1xguB1 SER 28 HB2 0.06 0.10 0.06 -0.04 3.95 4.14 1xguB1 SER 28 HB3 0.10 0.02 0.07 -0.04 3.93 4.08 1xguB1 VAL 29 H 0.05 0.21 0.16 -0.55 8.24 8.11 1xguB1 VAL 29 HA 0.05 0.15 0.30 -0.75 4.13 3.88 1xguB1 VAL 29 HB -0.12 0.04 -0.04 -0.04 2.12 1.96 1xguB1 VAL 29 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1xguB1 VAL 29 HG23 -0.32 0.03 -0.17 -0.04 0.95 0.46 1xguB1 THR 30 H 0.16 0.01 -0.34 -0.55 8.28 7.56 1xguB1 THR 30 HA 0.22 0.26 0.73 -0.75 4.39 4.84 1xguB1 THR 30 HB 0.12 0.05 0.16 -0.04 4.32 4.62 1xguB1 THR 30 HG23 0.10 -0.00 -0.04 -0.04 1.22 1.23 1xguB1 SER 31 H 0.28 0.38 -0.58 -0.55 8.46 7.99 1xguB1 SER 31 HA 0.07 0.20 0.89 -0.75 4.49 4.90 1xguB1 SER 31 HB2 0.13 0.08 0.11 -0.04 3.95 4.23 1xguB1 SER 31 HB3 0.04 0.01 0.19 -0.04 3.93 4.13 1xguB1 ASP 32 H 0.09 0.37 -0.24 -0.55 8.40 8.07 1xguB1 ASP 32 HA -0.33 -0.01 0.32 -0.75 4.63 3.86 1xguB1 ASP 32 HB2 -0.30 0.30 -0.15 -0.04 2.71 2.52 1xguB1 ASP 32 HB3 -1.46 0.03 -0.20 -0.04 2.70 1.03 1xguB1 PHE 33 H -0.48 0.06 0.20 -0.55 8.34 7.57 1xguB1 PHE 33 HA -0.27 0.27 0.89 -0.75 4.62 4.75 1xguB1 PHE 33 HB2 -0.34 -0.12 0.10 -0.04 3.15 2.76 1xguB1 PHE 33 HB3 -0.21 0.10 -0.01 -0.04 3.06 2.90 1xguB1 PHE 33 HD2 -0.88 0.05 -0.27 -0.04 7.28 6.14 1xguB1 PHE 33 HE2 -0.33 0.06 -0.01 -0.04 7.38 7.06 1xguB1 PHE 33 HZ -0.14 0.06 0.00 -0.04 7.32 7.20 1xguB1 TRP 34 H 0.10 0.66 0.36 -0.55 7.97 8.54 1xguB1 TRP 34 HA -0.13 0.13 1.06 -0.75 4.62 4.92 1xguB1 TRP 34 HB2 -0.97 -0.00 0.03 -0.04 3.23 2.25 1xguB1 TRP 34 HB3 -1.56 0.03 0.00 -0.04 3.23 1.66 1xguB1 TRP 34 HD1 -0.21 0.03 -0.06 -0.04 7.22 6.94 1xguB1 TRP 34 HE1 -0.03 0.28 -0.05 -0.04 10.20 10.36 1xguB1 TRP 34 HE3 -0.11 0.05 -0.24 -0.04 7.59 7.25 1xguB1 TRP 34 HZ2 -0.00 0.13 -0.27 -0.04 7.44 7.26 1xguB1 TRP 34 HZ3 -0.02 -0.05 -0.21 -0.04 7.13 6.81 1xguB1 TRP 34 HH2 -0.00 0.01 -0.20 -0.04 7.19 6.96 1xguB1 SER 35 H 0.09 0.65 0.33 -0.55 8.46 8.98 1xguB1 SER 35 HA 0.29 0.16 1.04 -0.75 4.49 5.22 1xguB1 SER 35 HB2 0.15 0.16 0.12 -0.04 3.95 4.34 1xguB1 SER 35 HB3 0.42 -0.11 -0.24 -0.04 3.93 3.95 1xguB1 TRP 36 H 0.32 0.56 0.34 -0.55 7.97 8.65 1xguB1 TRP 36 HA 0.07 0.30 1.11 -0.75 4.62 5.35 1xguB1 TRP 36 HB2 0.16 -0.06 0.07 -0.04 3.23 3.37 1xguB1 TRP 36 HB3 0.14 0.03 -0.04 -0.04 3.23 3.33 1xguB1 TRP 36 HD1 0.30 -0.02 -0.20 -0.04 7.22 7.26 1xguB1 TRP 36 HE1 0.30 0.12 -0.42 -0.04 10.20 10.16 1xguB1 TRP 36 HE3 0.11 0.12 -0.23 -0.04 7.59 7.56 1xguB1 TRP 36 HZ2 -0.32 0.09 -0.27 -0.04 7.44 6.90 1xguB1 TRP 36 HZ3 -0.02 -0.02 -0.31 -0.04 7.13 6.75 1xguB1 TRP 36 HH2 -0.18 -0.01 -0.57 -0.04 7.19 6.39 1xguB1 ILE 37 H 0.21 0.77 0.35 -0.55 8.25 9.03 1xguB1 ILE 37 HA -0.01 0.10 1.10 -0.75 4.18 4.62 1xguB1 ILE 37 HB 0.09 -0.01 -0.01 -0.04 1.89 1.92 1xguB1 ILE 37 HG12 -0.72 -0.02 -0.09 -0.04 1.49 0.62 1xguB1 ILE 37 HG13 -0.50 -0.14 -0.69 -0.04 1.21 -0.17 1xguB1 ILE 37 HG23 0.17 0.02 -0.18 -0.04 0.93 0.90 1xguB1 ILE 37 HD13 -0.56 0.01 -0.19 -0.04 0.88 0.10 1xguB1 ARG 38 H -0.05 0.54 0.39 -0.55 8.46 8.79 1xguB1 ARG 38 HA -0.21 0.32 1.18 -0.75 4.34 4.88 1xguB1 ARG 38 HB2 -1.08 0.07 -0.08 -0.04 1.90 0.78 1xguB1 ARG 38 HB3 -0.49 -0.07 -0.10 -0.04 1.80 1.09 1xguB1 ARG 38 HG2 -0.46 -0.10 0.12 -0.04 1.67 1.19 1xguB1 ARG 38 HG3 -1.27 0.05 -0.25 -0.04 1.67 0.15 1xguB1 ARG 38 HD2 -0.12 -0.06 -0.07 -0.04 3.22 2.92 1xguB1 ARG 38 HD3 -0.14 -0.03 -0.08 -0.04 3.22 2.92 1xguB1 LYS 39 H -0.24 0.67 0.30 -0.55 8.42 8.61 1xguB1 LYS 39 HA -0.11 0.27 1.07 -0.75 4.32 4.80 1xguB1 LYS 39 HB2 0.22 -0.03 -0.10 -0.04 1.87 1.92 1xguB1 LYS 39 HB3 0.13 -0.04 0.18 -0.04 1.79 2.03 1xguB1 LYS 39 HG2 0.06 0.14 -0.27 -0.04 1.46 1.35 1xguB1 LYS 39 HG3 0.06 -0.05 -0.17 -0.04 1.46 1.26 1xguB1 LYS 39 HD2 0.13 -0.00 -0.08 -0.04 1.69 1.70 1xguB1 LYS 39 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.72 1xguB1 LYS 39 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1xguB1 LYS 39 HE3 0.06 0.01 -0.06 -0.04 2.99 2.97 1xguB1 PHE 40 H -0.12 0.62 0.26 -0.55 8.34 8.54 1xguB1 PHE 40 HA -0.00 0.21 0.61 -0.75 4.62 4.69 1xguB1 PHE 40 HB2 0.01 -0.10 0.10 -0.04 3.15 3.13 1xguB1 PHE 40 HB3 0.01 0.01 0.13 -0.04 3.06 3.18 1xguB1 PHE 40 HD2 0.00 0.12 -0.01 -0.04 7.28 7.34 1xguB1 PHE 40 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.30 1xguB1 PHE 40 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.13 1xguB1 PRO 41 HA 0.09 0.07 0.40 -0.51 4.44 4.49 1xguB1 PRO 41 HB2 0.08 -0.02 0.09 -0.04 2.28 2.38 1xguB1 PRO 41 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 1xguB1 PRO 41 HG2 0.11 0.04 0.10 -0.04 2.03 2.23 1xguB1 PRO 41 HG3 0.11 0.04 0.09 -0.04 2.03 2.24 1xguB1 PRO 41 HD2 0.23 0.09 0.22 -0.04 3.68 4.18 1xguB1 PRO 41 HD3 0.25 0.32 0.29 -0.04 3.65 4.46 1xguB1 GLY 42 H 0.11 0.09 -0.26 -0.55 8.43 7.82 1xguB1 GLY 42 HA2 0.06 0.21 0.79 -0.51 4.01 4.55 1xguB1 GLY 42 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 1xguB1 ASN 43 H 0.07 0.32 -0.33 -0.55 8.53 8.05 1xguB1 ASN 43 HA 0.05 0.03 0.23 -0.75 4.76 4.33 1xguB1 ASN 43 HB2 0.04 0.13 -0.14 -0.04 2.88 2.87 1xguB1 ASN 43 HB3 0.03 -0.04 0.21 -0.04 2.79 2.95 1xguB1 ASN 43 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1xguB1 ASN 43 HD22 0.03 0.01 -0.10 -0.04 7.74 7.63 1xguB1 LYS 44 H 0.13 0.26 -0.24 -0.55 8.42 8.02 1xguB1 LYS 44 HA 0.11 0.18 0.87 -0.75 4.32 4.72 1xguB1 LYS 44 HB2 0.30 -0.12 0.05 -0.04 1.87 2.05 1xguB1 LYS 44 HB3 0.24 0.04 -0.04 -0.04 1.79 1.98 1xguB1 LYS 44 HG2 0.09 0.06 -0.30 -0.04 1.46 1.27 1xguB1 LYS 44 HG3 0.07 -0.04 -0.06 -0.04 1.46 1.39 1xguB1 LYS 44 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 1xguB1 LYS 44 HD3 0.08 0.16 -0.01 -0.04 1.68 1.86 1xguB1 LYS 44 HE2 0.04 0.11 -0.03 -0.04 2.99 3.07 1xguB1 LYS 44 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 1xguB1 LEU 45 H 0.09 0.20 0.11 -0.55 8.37 8.22 1xguB1 LEU 45 HA 0.02 0.31 1.00 -0.75 4.35 4.92 1xguB1 LEU 45 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1xguB1 LEU 45 HB3 0.11 -0.01 -0.09 -0.04 1.64 1.60 1xguB1 LEU 45 HG 0.04 -0.04 -0.25 -0.04 1.64 1.35 1xguB1 LEU 45 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 1xguB1 LEU 45 HD23 0.07 0.03 -0.17 -0.04 0.89 0.78 1xguB1 GLU 46 H -0.02 0.64 0.35 -0.55 8.60 9.03 1xguB1 GLU 46 HA 0.15 0.15 0.91 -0.75 4.29 4.73 1xguB1 GLU 46 HB2 0.17 0.05 -0.14 -0.04 2.09 2.13 1xguB1 GLU 46 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.94 1xguB1 GLU 46 HG2 -0.03 -0.01 -0.42 -0.04 2.34 1.83 1xguB1 GLU 46 HG3 -0.18 0.00 -0.02 -0.04 2.34 2.10 1xguB1 TYR 47 H 0.34 0.20 0.09 -0.55 8.29 8.37 1xguB1 TYR 47 HA 0.17 0.10 0.71 -0.75 4.56 4.79 1xguB1 TYR 47 HB2 0.15 0.01 0.09 -0.04 3.06 3.28 1xguB1 TYR 47 HB3 0.23 -0.01 0.15 -0.04 2.98 3.31 1xguB1 TYR 47 HD2 0.17 -0.03 -0.15 -0.04 7.15 7.10 1xguB1 TYR 47 HE2 0.12 0.01 -0.18 -0.04 6.85 6.77 1xguB1 MET 48 H 0.12 0.43 0.38 -0.55 8.47 8.85 1xguB1 MET 48 HA 0.25 -0.02 0.43 -0.75 4.52 4.42 1xguB1 MET 48 HB2 0.29 0.13 0.09 -0.04 2.15 2.61 1xguB1 MET 48 HB3 0.21 -0.06 -0.00 -0.04 2.03 2.14 1xguB1 MET 48 HG2 0.08 -0.03 -0.07 -0.04 2.63 2.58 1xguB1 MET 48 HG3 0.08 0.03 -0.01 -0.04 2.56 2.62 1xguB1 MET 48 HE3 0.15 -0.00 -0.11 -0.04 2.10 2.10 1xguB1 GLY 49 H 0.38 0.30 0.13 -0.55 8.43 8.70 1xguB1 GLY 49 HA2 0.45 0.04 0.31 -0.51 4.01 4.30 1xguB1 GLY 49 HA3 0.45 0.15 0.79 -0.51 4.01 4.90 1xguB1 TYR 50 H 0.09 0.42 0.39 -0.55 8.29 8.64 1xguB1 TYR 50 HA 0.32 0.20 0.90 -0.75 4.56 5.22 1xguB1 TYR 50 HB2 0.34 0.07 -0.06 -0.04 3.06 3.37 1xguB1 TYR 50 HB3 0.49 -0.01 -0.23 -0.04 2.98 3.20 1xguB1 TYR 50 HD2 0.23 0.00 -0.35 -0.04 7.15 6.99 1xguB1 TYR 50 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 1xguB1 ILE 51 H 0.32 0.75 0.39 -0.55 8.25 9.16 1xguB1 ILE 51 HA 0.02 0.27 1.06 -0.75 4.18 4.78 1xguB1 ILE 51 HB 0.18 -0.00 -0.09 -0.04 1.89 1.94 1xguB1 ILE 51 HG12 0.03 0.06 -0.20 -0.04 1.49 1.34 1xguB1 ILE 51 HG13 0.00 0.16 -0.14 -0.04 1.21 1.20 1xguB1 ILE 51 HG23 0.15 0.01 0.04 -0.04 0.93 1.08 1xguB1 ILE 51 HD13 0.11 0.01 -0.12 -0.04 0.88 0.83 1xguB1 SER 52 H -0.13 0.59 0.20 -0.55 8.46 8.57 1xguB1 SER 52 HA -0.70 0.12 0.86 -0.75 4.49 4.01 1xguB1 SER 52 HB2 -1.34 -0.09 0.13 -0.04 3.95 2.61 1xguB1 SER 52 HB3 -0.88 0.04 0.02 -0.04 3.93 3.07 1xguB1 TYR 53 H -0.35 0.12 0.10 -0.55 8.29 7.61 1xguB1 TYR 53 HA 0.00 0.16 0.32 -0.75 4.56 4.29 1xguB1 TYR 53 HB2 0.06 0.13 0.09 -0.04 3.06 3.29 1xguB1 TYR 53 HB3 0.19 -0.04 0.09 -0.04 2.98 3.18 1xguB1 TYR 53 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 1xguB1 TYR 53 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1xguB1 SER 54 H -0.93 0.01 -0.26 -0.55 8.46 6.74 1xguB1 SER 54 HA -0.51 0.17 0.54 -0.75 4.49 3.94 1xguB1 SER 54 HB2 -0.36 0.06 0.14 -0.04 3.95 3.74 1xguB1 SER 54 HB3 -0.98 0.00 0.08 -0.04 3.93 2.99 1xguB1 GLY 55 H -0.22 0.61 -0.32 -0.55 8.43 7.95 1xguB1 GLY 55 HA2 -0.06 0.04 0.28 -0.51 4.01 3.76 1xguB1 GLY 55 HA3 -0.08 0.13 0.70 -0.51 4.01 4.24 1xguB1 SER 56 H -0.23 -0.10 -0.35 -0.55 8.46 7.23 1xguB1 SER 56 HA -0.20 0.10 0.44 -0.75 4.49 4.08 1xguB1 SER 56 HB2 -0.30 0.08 0.05 -0.04 3.95 3.74 1xguB1 SER 56 HB3 -0.21 0.03 0.04 -0.04 3.93 3.75 1xguB1 THR 57 H -0.37 0.18 0.27 -0.55 8.28 7.80 1xguB1 THR 57 HA -0.31 0.28 1.21 -0.75 4.39 4.82 1xguB1 THR 57 HB -0.72 -0.01 0.03 -0.04 4.32 3.58 1xguB1 THR 57 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.18 1xguB1 TYR 58 H -0.43 0.57 0.34 -0.55 8.29 8.23 1xguB1 TYR 58 HA -0.34 0.14 0.91 -0.75 4.56 4.51 1xguB1 TYR 58 HB2 -1.06 -0.06 0.15 -0.04 3.06 2.05 1xguB1 TYR 58 HB3 -0.26 0.04 0.00 -0.04 2.98 2.73 1xguB1 TYR 58 HD2 -0.42 0.00 -0.08 -0.04 7.15 6.61 1xguB1 TYR 58 HE2 -0.06 -0.03 -0.06 -0.04 6.85 6.67 1xguB1 TYR 59 H -0.03 0.20 0.15 -0.55 8.29 8.06 1xguB1 TYR 59 HA 0.15 0.28 1.14 -0.75 4.56 5.38 1xguB1 TYR 59 HB2 0.06 -0.03 0.04 -0.04 3.06 3.08 1xguB1 TYR 59 HB3 0.10 0.03 0.04 -0.04 2.98 3.12 1xguB1 TYR 59 HD2 0.07 0.04 -0.06 -0.04 7.15 7.15 1xguB1 TYR 59 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 1xguB1 HIS 60 H 0.39 0.63 0.32 -0.55 8.41 9.21 1xguB1 HIS 60 HA 0.17 0.11 0.50 -0.75 4.63 4.66 1xguB1 HIS 60 HB2 0.22 0.30 0.25 -0.04 3.26 3.99 1xguB1 HIS 60 HB3 0.16 -0.16 0.19 -0.04 3.20 3.35 1xguB1 HIS 60 HD2 0.21 0.32 0.10 -0.04 6.97 7.55 1xguB1 HIS 60 HE1 0.10 0.03 0.03 -0.04 7.75 7.87 1xguB1 PRO 61 HA 0.12 0.07 0.46 -0.51 4.44 4.58 1xguB1 PRO 61 HB2 0.07 0.06 0.03 -0.04 2.28 2.39 1xguB1 PRO 61 HB3 0.04 0.04 0.15 -0.04 2.02 2.22 1xguB1 PRO 61 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1xguB1 PRO 61 HG3 -0.06 0.06 0.11 -0.04 2.03 2.10 1xguB1 PRO 61 HD2 -0.65 0.07 0.29 -0.04 3.68 3.35 1xguB1 PRO 61 HD3 -0.07 0.21 0.28 -0.04 3.65 4.02 1xguB1 SER 62 H 0.68 0.08 -0.21 -0.55 8.46 8.46 1xguB1 SER 62 HA 0.14 0.09 0.38 -0.75 4.49 4.35 1xguB1 SER 62 HB2 0.07 -0.04 -0.00 -0.04 3.95 3.93 1xguB1 SER 62 HB3 0.07 0.05 -0.00 -0.04 3.93 4.01 1xguB1 LEU 63 H 0.23 0.11 -0.36 -0.55 8.37 7.81 1xguB1 LEU 63 HA 0.07 0.14 0.60 -0.75 4.35 4.40 1xguB1 LEU 63 HB2 0.17 0.07 0.15 -0.04 1.64 1.98 1xguB1 LEU 63 HB3 0.05 -0.11 -0.08 -0.04 1.64 1.46 1xguB1 LEU 63 HG 0.06 0.02 -0.05 -0.04 1.64 1.63 1xguB1 LEU 63 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 1xguB1 LEU 63 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 1xguB1 LYS 64 H 0.15 0.48 0.02 -0.55 8.42 8.51 1xguB1 LYS 64 HA 0.08 -0.12 0.33 -0.75 4.32 3.85 1xguB1 LYS 64 HB2 0.12 -0.05 0.09 -0.04 1.87 1.98 1xguB1 LYS 64 HB3 0.08 0.18 0.07 -0.04 1.79 2.09 1xguB1 LYS 64 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.46 1xguB1 LYS 64 HG3 0.06 0.03 -0.22 -0.04 1.46 1.29 1xguB1 LYS 64 HD2 0.12 -0.18 0.12 -0.04 1.69 1.70 1xguB1 LYS 64 HD3 0.15 0.00 0.01 -0.04 1.68 1.81 1xguB1 LYS 64 HE2 0.07 -0.00 0.01 -0.04 2.99 3.02 1xguB1 LYS 64 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 1xguB1 SER 65 H 0.01 0.10 0.10 -0.55 8.46 8.12 1xguB1 SER 65 HA 0.00 -0.02 0.38 -0.75 4.49 4.10 1xguB1 SER 65 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 1xguB1 SER 65 HB3 0.02 -0.04 -0.09 -0.04 3.93 3.79 1xguB1 ARG 66 H -0.02 0.67 -0.30 -0.55 8.46 8.26 1xguB1 ARG 66 HA -0.04 0.10 0.65 -0.75 4.34 4.29 1xguB1 ARG 66 HB2 -0.01 0.09 0.05 -0.04 1.90 1.99 1xguB1 ARG 66 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1xguB1 ARG 66 HG2 -0.01 -0.09 -0.10 -0.04 1.67 1.43 1xguB1 ARG 66 HG3 0.00 0.13 0.00 -0.04 1.67 1.76 1xguB1 ARG 66 HD2 -0.00 0.38 -0.07 -0.04 3.22 3.49 1xguB1 ARG 66 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.11 1xguB1 ILE 67 H -0.15 0.00 -0.18 -0.55 8.25 7.37 1xguB1 ILE 67 HA -0.17 0.46 1.12 -0.75 4.18 4.83 1xguB1 ILE 67 HB -0.10 -0.00 -0.04 -0.04 1.89 1.71 1xguB1 ILE 67 HG12 -0.41 -0.05 -0.35 -0.04 1.49 0.64 1xguB1 ILE 67 HG13 -0.15 0.09 0.02 -0.04 1.21 1.13 1xguB1 ILE 67 HG23 -0.44 -0.02 -0.11 -0.04 0.93 0.32 1xguB1 ILE 67 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.82 1xguB1 SER 68 H -0.20 0.54 0.32 -0.55 8.46 8.57 1xguB1 SER 68 HA -0.24 0.09 0.68 -0.75 4.49 4.27 1xguB1 SER 68 HB2 -0.07 0.09 -0.17 -0.04 3.95 3.76 1xguB1 SER 68 HB3 -0.06 -0.03 0.01 -0.04 3.93 3.81 1xguB1 ILE 69 H 0.39 0.23 0.09 -0.55 8.25 8.41 1xguB1 ILE 69 HA 0.27 0.39 1.07 -0.75 4.18 5.16 1xguB1 ILE 69 HB 0.45 -0.04 0.02 -0.04 1.89 2.27 1xguB1 ILE 69 HG12 0.41 0.09 -0.08 -0.04 1.49 1.87 1xguB1 ILE 69 HG13 0.38 -0.12 -0.38 -0.04 1.21 1.05 1xguB1 ILE 69 HG23 0.56 0.03 -0.16 -0.04 0.93 1.32 1xguB1 ILE 69 HD13 0.58 -0.00 -0.28 -0.04 0.88 1.14 1xguB1 THR 70 H 0.35 0.36 0.22 -0.55 8.28 8.66 1xguB1 THR 70 HA 0.20 0.23 0.88 -0.75 4.39 4.94 1xguB1 THR 70 HB 0.19 0.01 0.10 -0.04 4.32 4.58 1xguB1 THR 70 HG23 0.11 0.00 -0.24 -0.04 1.22 1.06 1xguB1 ARG 71 H 0.20 0.28 0.24 -0.55 8.46 8.62 1xguB1 ARG 71 HA 0.16 0.12 0.99 -0.75 4.34 4.86 1xguB1 ARG 71 HB2 0.08 0.06 0.08 -0.04 1.90 2.07 1xguB1 ARG 71 HB3 0.15 0.05 -0.15 -0.04 1.80 1.80 1xguB1 ARG 71 HG2 0.11 -0.02 0.02 -0.04 1.67 1.74 1xguB1 ARG 71 HG3 0.10 -0.10 -0.22 -0.04 1.67 1.41 1xguB1 ARG 71 HD2 0.11 0.00 -0.17 -0.04 3.22 3.13 1xguB1 ARG 71 HD3 0.12 0.05 -0.12 -0.04 3.22 3.23 1xguB1 ASP 72 H 0.07 0.89 0.30 -0.55 8.40 9.11 1xguB1 ASP 72 HA 0.13 0.17 0.93 -0.75 4.63 5.11 1xguB1 ASP 72 HB2 0.36 0.10 -0.10 -0.04 2.71 3.03 1xguB1 ASP 72 HB3 0.19 -0.02 0.15 -0.04 2.70 2.99 1xguB1 THR 73 H 0.07 0.26 0.09 -0.55 8.28 8.16 1xguB1 THR 73 HA 0.05 0.04 0.44 -0.75 4.39 4.16 1xguB1 THR 73 HB 0.05 0.02 0.09 -0.04 4.32 4.44 1xguB1 THR 73 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 1xguB1 SER 74 H 0.05 0.07 -0.13 -0.55 8.46 7.90 1xguB1 SER 74 HA 0.03 0.17 0.56 -0.75 4.49 4.50 1xguB1 SER 74 HB2 0.03 0.07 0.06 -0.04 3.95 4.06 1xguB1 SER 74 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 1xguB1 LYS 75 H 0.05 0.04 -0.26 -0.55 8.42 7.70 1xguB1 LYS 75 HA 0.02 0.21 0.75 -0.75 4.32 4.56 1xguB1 LYS 75 HB2 0.09 -0.04 0.02 -0.04 1.87 1.89 1xguB1 LYS 75 HB3 0.05 0.05 0.00 -0.04 1.79 1.85 1xguB1 LYS 75 HG2 0.05 0.06 -0.04 -0.04 1.46 1.49 1xguB1 LYS 75 HG3 0.06 -0.10 -0.11 -0.04 1.46 1.26 1xguB1 LYS 75 HD2 0.16 -0.05 -0.05 -0.04 1.69 1.72 1xguB1 LYS 75 HD3 0.13 0.03 -0.06 -0.04 1.68 1.74 1xguB1 LYS 75 HE2 0.04 0.03 -0.05 -0.04 2.99 2.98 1xguB1 LYS 75 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 1xguB1 ASN 76 H 0.01 0.13 -0.12 -0.55 8.53 8.00 1xguB1 ASN 76 HA -0.03 -0.12 0.41 -0.75 4.76 4.26 1xguB1 ASN 76 HB2 -0.01 -0.01 -0.33 -0.04 2.88 2.50 1xguB1 ASN 76 HB3 -0.05 0.21 0.39 -0.04 2.79 3.29 1xguB1 ASN 76 HD21 -0.01 0.51 0.21 -0.04 7.03 7.69 1xguB1 ASN 76 HD22 -0.05 0.49 0.17 -0.04 7.74 8.31 1xguB1 GLN 77 H -0.07 0.29 0.18 -0.55 8.47 8.33 1xguB1 GLN 77 HA -0.25 0.28 0.97 -0.75 4.36 4.60 1xguB1 GLN 77 HB2 -0.29 -0.13 -0.10 -0.04 2.15 1.59 1xguB1 GLN 77 HB3 -0.36 0.07 0.02 -0.04 2.02 1.71 1xguB1 GLN 77 HG2 -0.10 0.07 -0.14 -0.04 2.40 2.19 1xguB1 GLN 77 HG3 -0.04 0.01 -0.66 -0.04 2.39 1.65 1xguB1 GLN 77 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 1xguB1 GLN 77 HE22 -0.01 0.05 -0.07 -0.04 7.69 7.62 1xguB1 TYR 78 H -0.49 0.55 0.40 -0.55 8.29 8.20 1xguB1 TYR 78 HA -0.29 0.02 0.98 -0.75 4.56 4.51 1xguB1 TYR 78 HB2 0.06 0.20 0.18 -0.04 3.06 3.46 1xguB1 TYR 78 HB3 -0.18 -0.05 -0.01 -0.04 2.98 2.69 1xguB1 TYR 78 HD2 -0.20 0.04 -0.16 -0.04 7.15 6.79 1xguB1 TYR 78 HE2 -0.89 0.02 -0.23 -0.04 6.85 5.70 1xguB1 TYR 79 H 0.38 0.85 0.38 -0.55 8.29 9.35 1xguB1 TYR 79 HA 0.34 0.25 1.18 -0.75 4.56 5.58 1xguB1 TYR 79 HB2 0.07 -0.08 -0.08 -0.04 3.06 2.93 1xguB1 TYR 79 HB3 0.01 0.16 0.14 -0.04 2.98 3.25 1xguB1 TYR 79 HD2 0.07 0.04 -0.23 -0.04 7.15 6.99 1xguB1 TYR 79 HE2 0.03 -0.01 -0.26 -0.04 6.85 6.57 1xguB1 LEU 80 H -0.16 0.55 0.36 -0.55 8.37 8.57 1xguB1 LEU 80 HA -0.28 0.25 1.01 -0.75 4.35 4.57 1xguB1 LEU 80 HB2 -2.72 -0.01 -0.10 -0.04 1.64 -1.23 1xguB1 LEU 80 HB3 -1.53 -0.06 0.05 -0.04 1.64 0.06 1xguB1 LEU 80 HG -0.46 0.06 -0.48 -0.04 1.64 0.72 1xguB1 LEU 80 HD13 -0.30 0.00 -0.09 -0.04 0.93 0.50 1xguB1 LEU 80 HD23 -0.51 -0.01 -0.19 -0.04 0.89 0.13 1xguB1 GLN 81 H -0.16 0.53 0.33 -0.55 8.47 8.62 1xguB1 GLN 81 HA -0.16 0.33 1.00 -0.75 4.36 4.77 1xguB1 GLN 81 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.00 1xguB1 GLN 81 HB3 -0.08 -0.01 0.11 -0.04 2.02 2.00 1xguB1 GLN 81 HG2 -0.09 0.04 -0.41 -0.04 2.40 1.90 1xguB1 GLN 81 HG3 -0.09 0.00 -0.12 -0.04 2.39 2.14 1xguB1 GLN 81 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1xguB1 GLN 81 HE22 -0.06 -0.01 -0.11 -0.04 7.69 7.47 1xguB1 LEU 82 H -0.14 0.56 0.20 -0.55 8.37 8.44 1xguB1 LEU 82 HA -0.09 0.31 0.87 -0.75 4.35 4.68 1xguB1 LEU 82 HB2 -0.10 -0.06 -0.18 -0.04 1.64 1.26 1xguB1 LEU 82 HB3 -0.10 -0.07 0.11 -0.04 1.64 1.55 1xguB1 LEU 82 HG -0.01 0.17 -0.20 -0.04 1.64 1.55 1xguB1 LEU 82 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 1xguB1 LEU 82 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 1xguB1 ASN 83 H -0.06 0.58 0.19 -0.55 8.53 8.69 1xguB1 ASN 83 HA -0.04 0.02 0.55 -0.75 4.76 4.53 1xguB1 ASN 83 HB2 -0.04 0.06 0.08 -0.04 2.88 2.94 1xguB1 ASN 83 HB3 -0.03 -0.04 0.07 -0.04 2.79 2.74 1xguB1 ASN 83 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.84 1xguB1 ASN 83 HD22 -0.04 0.08 0.01 -0.04 7.74 7.75 1xguB1 SER 84 H -0.02 0.12 -0.01 -0.55 8.46 8.00 1xguB1 SER 84 HA -0.01 0.08 0.25 -0.75 4.49 4.05 1xguB1 SER 84 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 1xguB1 SER 84 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.98 1xguB1 VAL 85 H -0.01 0.44 -0.17 -0.55 8.24 7.95 1xguB1 VAL 85 HA 0.02 0.15 0.43 -0.75 4.13 3.98 1xguB1 VAL 85 HB 0.03 -0.03 -0.03 -0.04 2.12 2.05 1xguB1 VAL 85 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.82 1xguB1 VAL 85 HG23 -0.00 0.03 -0.32 -0.04 0.95 0.62 1xguB1 THR 86 H 0.03 0.26 0.20 -0.55 8.28 8.22 1xguB1 THR 86 HA 0.01 0.13 0.68 -0.75 4.39 4.46 1xguB1 THR 86 HB 0.00 -0.04 0.16 -0.04 4.32 4.41 1xguB1 THR 86 HG23 0.00 0.07 -0.17 -0.04 1.22 1.08 1xguB1 THR 87 H 0.01 0.19 0.14 -0.55 8.28 8.07 1xguB1 THR 87 HA 0.04 0.18 0.41 -0.75 4.39 4.28 1xguB1 THR 87 HB 0.02 0.05 0.15 -0.04 4.32 4.50 1xguB1 THR 87 HG23 -0.00 0.04 0.11 -0.04 1.22 1.33 1xguB1 GLU 88 H 0.02 0.02 -0.43 -0.55 8.60 7.66 1xguB1 GLU 88 HA 0.00 0.11 0.43 -0.75 4.29 4.07 1xguB1 GLU 88 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 1xguB1 GLU 88 HB3 -0.09 0.06 0.07 -0.04 1.99 1.99 1xguB1 GLU 88 HG2 -0.05 0.03 0.02 -0.04 2.34 2.30 1xguB1 GLU 88 HG3 -0.08 0.03 0.04 -0.04 2.34 2.30 1xguB1 ASP 89 H 0.09 0.55 -0.38 -0.55 8.40 8.11 1xguB1 ASP 89 HA 0.31 0.15 0.67 -0.75 4.63 5.00 1xguB1 ASP 89 HB2 0.10 0.05 0.03 -0.04 2.71 2.85 1xguB1 ASP 89 HB3 0.19 -0.01 0.04 -0.04 2.70 2.88 1xguB1 THR 90 H 0.15 0.38 -0.16 -0.55 8.28 8.10 1xguB1 THR 90 HA 0.17 0.21 0.65 -0.75 4.39 4.68 1xguB1 THR 90 HB 0.13 0.05 0.26 -0.04 4.32 4.72 1xguB1 THR 90 HG23 0.14 -0.01 -0.01 -0.04 1.22 1.30 1xguB1 ALA 91 H 0.20 0.55 0.42 -0.55 8.40 9.03 1xguB1 ALA 91 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1xguB1 ALA 91 HB3 -0.32 0.04 -0.24 -0.04 1.41 0.85 1xguB1 THR 92 H -0.14 0.52 0.25 -0.55 8.28 8.36 1xguB1 THR 92 HA -0.04 0.13 0.76 -0.75 4.39 4.48 1xguB1 THR 92 HB -0.13 -0.04 0.15 -0.04 4.32 4.25 1xguB1 THR 92 HG23 -0.43 -0.00 -0.22 -0.04 1.22 0.53 1xguB1 TYR 93 H 0.11 0.78 0.29 -0.55 8.29 8.92 1xguB1 TYR 93 HA -0.00 0.17 1.02 -0.75 4.56 5.00 1xguB1 TYR 93 HB2 -0.00 0.08 0.11 -0.04 3.06 3.20 1xguB1 TYR 93 HB3 0.14 -0.04 -0.08 -0.04 2.98 2.96 1xguB1 TYR 93 HD2 -0.05 0.03 -0.13 -0.04 7.15 6.96 1xguB1 TYR 93 HE2 -0.05 0.05 -0.07 -0.04 6.85 6.74 1xguB1 TYR 94 H 0.34 0.85 0.43 -0.55 8.29 9.36 1xguB1 TYR 94 HA 0.20 0.05 1.00 -0.75 4.56 5.05 1xguB1 TYR 94 HB2 0.25 -0.02 0.04 -0.04 3.06 3.29 1xguB1 TYR 94 HB3 0.35 0.05 -0.02 -0.04 2.98 3.32 1xguB1 TYR 94 HD2 0.20 0.09 -0.22 -0.04 7.15 7.18 1xguB1 TYR 94 HE2 0.05 0.08 -0.13 -0.04 6.85 6.80 1xguB1 CYS 95 H 0.04 0.09 0.22 -0.55 8.50 8.30 1xguB1 CYS 95 HA -0.55 0.36 1.08 -0.75 4.58 4.71 1xguB1 CYS 95 HB2 -0.84 0.07 0.06 -0.04 2.97 2.22 1xguB1 CYS 95 HB3 -1.94 0.02 -0.03 -0.04 2.97 0.98 1xguB1 ALA 96 H -0.23 0.61 0.30 -0.55 8.40 8.53 1xguB1 ALA 96 HA -0.24 0.13 0.63 -0.75 4.34 4.10 1xguB1 ALA 96 HB3 -1.38 0.01 -0.07 -0.04 1.41 -0.07 1xguB1 SER 97 H -0.14 0.46 0.25 -0.55 8.46 8.48 1xguB1 SER 97 HA -0.13 0.21 0.65 -0.75 4.49 4.47 1xguB1 SER 97 HB2 -0.30 -0.03 0.15 -0.04 3.95 3.74 1xguB1 SER 97 HB3 -0.06 0.12 0.10 -0.04 3.93 4.05 1xguB1 TRP 98 H -0.11 0.57 0.19 -0.55 7.97 8.07 1xguB1 TRP 98 HA -0.09 0.10 0.24 -0.75 4.62 4.12 1xguB1 TRP 98 HB2 -0.15 -0.03 -0.14 -0.04 3.23 2.88 1xguB1 TRP 98 HB3 -0.32 -0.08 0.09 -0.04 3.23 2.88 1xguB1 TRP 98 HD1 -1.04 -0.00 -0.12 -0.04 7.22 6.02 1xguB1 TRP 98 HE1 -0.69 0.01 -0.08 -0.04 10.20 9.40 1xguB1 TRP 98 HE3 -0.32 -0.06 -0.24 -0.04 7.59 6.93 1xguB1 TRP 98 HZ2 -0.15 0.01 -0.05 -0.04 7.44 7.20 1xguB1 TRP 98 HZ3 -0.22 0.01 -0.06 -0.04 7.13 6.83 1xguB1 TRP 98 HH2 -0.14 0.02 -0.05 -0.04 7.19 6.98 1xguB1 GLY 99 H 0.01 0.01 -0.22 -0.55 8.43 7.69 1xguB1 GLY 99 HA2 -0.24 0.14 0.38 -0.51 4.01 3.77 1xguB1 GLY 99 HA3 -0.02 -0.01 0.26 -0.51 4.01 3.73 1xguB1 GLY 100 H -0.14 0.33 -0.55 -0.55 8.43 7.53 1xguB1 GLY 100 HA2 -0.06 0.09 0.20 -0.51 4.01 3.72 1xguB1 GLY 100 HA3 0.10 0.14 0.38 -0.51 4.01 4.13 1xguB1 ASP 101 H 0.01 -0.06 -0.36 -0.55 8.40 7.44 1xguB1 ASP 101 HA 0.12 0.19 0.53 -0.75 4.63 4.72 1xguB1 ASP 101 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.59 1xguB1 ASP 101 HB3 0.05 0.04 0.04 -0.04 2.70 2.78 1xguB1 VAL 102 H 0.06 -0.04 -0.11 -0.55 8.24 7.60 1xguB1 VAL 102 HA 0.21 0.29 0.91 -0.75 4.13 4.80 1xguB1 VAL 102 HB 0.12 0.08 -0.13 -0.04 2.12 2.15 1xguB1 VAL 102 HG13 0.18 -0.06 -0.05 -0.04 0.97 0.99 1xguB1 VAL 102 HG23 0.14 0.03 -0.21 -0.04 0.95 0.87 1xguB1 TRP 103 H 0.33 0.32 0.16 -0.55 7.97 8.23 1xguB1 TRP 103 HA 0.04 0.16 1.02 -0.75 4.62 5.09 1xguB1 TRP 103 HB2 -0.01 -0.01 -0.00 -0.04 3.23 3.17 1xguB1 TRP 103 HB3 -0.01 0.16 0.02 -0.04 3.23 3.35 1xguB1 TRP 103 HD1 -0.02 -0.10 -0.65 -0.04 7.22 6.41 1xguB1 TRP 103 HE1 -0.05 0.24 -0.04 -0.04 10.20 10.31 1xguB1 TRP 103 HE3 -0.24 0.05 -0.09 -0.04 7.59 7.27 1xguB1 TRP 103 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.25 1xguB1 TRP 103 HZ3 -0.35 -0.02 -0.15 -0.04 7.13 6.57 1xguB1 TRP 103 HH2 -0.12 -0.04 -0.13 -0.04 7.19 6.87 1xguB1 GLY 104 H 0.20 0.49 0.30 -0.55 8.43 8.87 1xguB1 GLY 104 HA2 0.11 0.32 0.68 -0.51 4.01 4.61 1xguB1 GLY 104 HA3 0.10 -0.14 0.29 -0.51 4.01 3.75 1xguB1 ALA 105 H 0.11 0.17 0.25 -0.55 8.40 8.38 1xguB1 ALA 105 HA 0.16 0.09 0.45 -0.75 4.34 4.29 1xguB1 ALA 105 HB3 0.07 0.01 0.17 -0.04 1.41 1.62 1xguB1 GLY 106 H 0.15 -0.19 -0.30 -0.55 8.43 7.55 1xguB1 GLY 106 HA2 -0.01 0.11 0.46 -0.51 4.01 4.06 1xguB1 GLY 106 HA3 -0.23 0.14 0.51 -0.51 4.01 3.92 1xguB1 THR 107 H -0.06 0.66 0.32 -0.55 8.28 8.64 1xguB1 THR 107 HA -0.01 0.17 0.87 -0.75 4.39 4.66 1xguB1 THR 107 HB 0.03 0.01 -0.20 -0.04 4.32 4.12 1xguB1 THR 107 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.09 1xguB1 THR 108 H -0.01 0.15 0.16 -0.55 8.28 8.03 1xguB1 THR 108 HA 0.05 0.17 0.84 -0.75 4.39 4.70 1xguB1 THR 108 HB -0.00 -0.02 0.15 -0.04 4.32 4.40 1xguB1 THR 108 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 1xguB1 VAL 109 H 0.16 0.66 0.41 -0.55 8.24 8.92 1xguB1 VAL 109 HA -0.00 0.27 0.96 -0.75 4.13 4.60 1xguB1 VAL 109 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 1xguB1 VAL 109 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.50 1xguB1 VAL 109 HG23 -0.23 0.04 -0.22 -0.04 0.95 0.49 1xguB1 THR 110 H 0.05 0.75 0.27 -0.55 8.28 8.80 1xguB1 THR 110 HA 0.12 0.09 1.02 -0.75 4.39 4.87 1xguB1 THR 110 HB 0.12 0.03 0.13 -0.04 4.32 4.57 1xguB1 THR 110 HG23 0.24 -0.01 -0.14 -0.04 1.22 1.27 1xguB1 VAL 111 H 0.11 0.17 0.13 -0.55 8.24 8.10 1xguB1 VAL 111 HA 0.06 0.48 0.88 -0.75 4.13 4.79 1xguB1 VAL 111 HB 0.06 -0.11 -0.07 -0.04 2.12 1.97 1xguB1 VAL 111 HG13 0.03 -0.02 -0.57 -0.04 0.97 0.37 1xguB1 VAL 111 HG23 0.07 0.02 -0.33 -0.04 0.95 0.67 1xguB1 SER 112 H 0.07 0.64 0.21 -0.55 8.46 8.83 1xguB1 SER 112 HA -0.01 0.01 0.58 -0.75 4.49 4.31 1xguB1 SER 112 HB2 0.11 0.11 -0.10 -0.04 3.95 4.02 1xguB1 SER 112 HB3 0.24 0.05 -0.15 -0.04 3.93 4.03 1xguB1 SER 113 H -0.11 0.12 0.16 -0.55 8.46 8.09 1xguB1 SER 113 HA -0.06 0.21 0.84 -0.75 4.49 4.73 1xguB1 SER 113 HB2 -0.06 0.03 0.15 -0.04 3.95 4.03 1xguB1 SER 113 HB3 -0.05 -0.00 0.06 -0.04 3.93 3.91 1xguB1 ALA 114 H -0.37 -0.05 -0.13 -0.55 8.40 7.31 1xguB1 ALA 114 HA -0.26 0.05 0.42 -0.75 4.34 3.79 1xguB1 ALA 114 HB3 -0.96 0.02 0.01 -0.04 1.41 0.43 1xguB1 LYS 115 H -0.15 0.11 0.11 -0.55 8.42 7.94 1xguB1 LYS 115 HA 0.03 0.15 0.74 -0.75 4.32 4.49 1xguB1 LYS 115 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 1xguB1 LYS 115 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1xguB1 LYS 115 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 1xguB1 LYS 115 HG3 -0.04 0.00 -0.04 -0.04 1.46 1.34 1xguB1 LYS 115 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1xguB1 LYS 115 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1xguB1 LYS 115 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xguB1 LYS 115 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1xguB1 THR 116 H 0.14 0.07 0.08 -0.55 8.28 8.02 1xguB1 THR 116 HA 0.35 0.20 0.27 -0.75 4.39 4.46 1xguB1 THR 116 HB 0.11 -0.06 0.12 -0.04 4.32 4.44 1xguB1 THR 116 HG23 0.13 0.04 -0.19 -0.04 1.22 1.17 1xguB1 THR 117 H 0.33 0.70 0.36 -0.55 8.28 9.12 1xguB1 THR 117 HA 0.11 0.07 0.88 -0.75 4.39 4.70 1xguB1 THR 117 HB 0.15 -0.13 0.09 -0.04 4.32 4.39 1xguB1 THR 117 HG23 0.05 0.05 -0.01 -0.04 1.22 1.27 1xguB1 ALA 118 H 0.08 0.10 0.11 -0.55 8.40 8.14 1xguB1 ALA 118 HA -0.01 0.03 0.47 -0.75 4.34 4.07 1xguB1 ALA 118 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1xguB1 PRO 119 HA 0.01 0.29 0.33 -0.51 4.44 4.56 1xguB1 PRO 119 HB2 -0.10 0.02 -0.21 -0.04 2.28 1.95 1xguB1 PRO 119 HB3 -0.09 -0.03 -0.16 -0.04 2.02 1.70 1xguB1 PRO 119 HG2 -0.17 -0.01 -0.15 -0.04 2.03 1.67 1xguB1 PRO 119 HG3 -0.36 -0.01 -0.16 -0.04 2.03 1.47 1xguB1 PRO 119 HD2 -0.13 0.03 0.11 -0.04 3.68 3.66 1xguB1 PRO 119 HD3 -0.66 0.13 0.12 -0.04 3.65 3.19 1xguB1 SER 120 H -0.08 0.68 0.29 -0.55 8.46 8.79 1xguB1 SER 120 HA -0.18 0.09 0.71 -0.75 4.49 4.36 1xguB1 SER 120 HB2 -0.26 -0.02 0.15 -0.04 3.95 3.78 1xguB1 SER 120 HB3 -0.52 -0.02 0.01 -0.04 3.93 3.35 1xguB1 VAL 121 H -0.28 0.19 0.10 -0.55 8.24 7.70 1xguB1 VAL 121 HA -0.27 0.27 1.06 -0.75 4.13 4.44 1xguB1 VAL 121 HB -0.13 -0.01 0.01 -0.04 2.12 1.94 1xguB1 VAL 121 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 1xguB1 VAL 121 HG23 -0.16 0.02 -0.27 -0.04 0.95 0.50 1xguB1 TYR 122 H -0.09 0.68 0.31 -0.55 8.29 8.64 1xguB1 TYR 122 HA 0.01 0.25 1.05 -0.75 4.56 5.11 1xguB1 TYR 122 HB2 0.02 -0.07 0.10 -0.04 3.06 3.07 1xguB1 TYR 122 HB3 0.02 0.08 0.02 -0.04 2.98 3.07 1xguB1 TYR 122 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 1xguB1 TYR 122 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1xguB1 PRO 123 HA 0.11 0.15 0.68 -0.51 4.44 4.87 1xguB1 PRO 123 HB2 0.11 -0.05 -0.01 -0.04 2.28 2.29 1xguB1 PRO 123 HB3 0.10 0.08 -0.04 -0.04 2.02 2.12 1xguB1 PRO 123 HG2 0.09 -0.01 0.14 -0.04 2.03 2.21 1xguB1 PRO 123 HG3 0.10 0.07 0.11 -0.04 2.03 2.27 1xguB1 PRO 123 HD2 0.20 0.07 0.28 -0.04 3.68 4.19 1xguB1 PRO 123 HD3 0.13 0.19 0.20 -0.04 3.65 4.13 1xguB1 LEU 124 H 0.12 0.70 0.31 -0.55 8.37 8.95 1xguB1 LEU 124 HA 0.05 0.17 0.88 -0.75 4.35 4.69 1xguB1 LEU 124 HB2 0.08 -0.19 0.10 -0.04 1.64 1.59 1xguB1 LEU 124 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 1xguB1 LEU 124 HG 0.12 0.03 -0.52 -0.04 1.64 1.23 1xguB1 LEU 124 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.74 1xguB1 LEU 124 HD23 0.07 0.05 -0.20 -0.04 0.89 0.77 1xguB1 ALA 125 H 0.02 0.30 0.11 -0.55 8.40 8.29 1xguB1 ALA 125 HA -0.16 0.19 0.83 -0.75 4.34 4.44 1xguB1 ALA 125 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.36 1xguB1 PRO 126 HA 0.01 -0.02 0.42 -0.51 4.44 4.34 1xguB1 PRO 126 HB2 0.06 0.20 -0.01 -0.04 2.28 2.50 1xguB1 PRO 126 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 1xguB1 PRO 126 HG2 0.18 -0.10 -0.06 -0.04 2.03 2.01 1xguB1 PRO 126 HG3 0.10 0.07 -0.07 -0.04 2.03 2.09 1xguB1 PRO 126 HD2 -0.20 0.04 0.17 -0.04 3.68 3.65 1xguB1 PRO 126 HD3 -0.16 0.23 0.17 -0.04 3.65 3.85 1xguB1 VAL 127 H 0.03 0.06 0.16 -0.55 8.24 7.93 1xguB1 VAL 127 HA 0.04 0.02 0.41 -0.75 4.13 3.84 1xguB1 VAL 127 HB 0.02 0.03 -0.01 -0.04 2.12 2.13 1xguB1 VAL 127 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 1xguB1 VAL 127 HG23 0.01 0.00 0.11 -0.04 0.95 1.04 1xguB1 CYS 128 H 0.04 0.06 0.17 -0.55 8.50 8.23 1xguB1 CYS 128 HA 0.05 -0.02 0.35 -0.75 4.58 4.20 1xguB1 CYS 128 HB2 0.03 0.01 0.12 -0.04 2.97 3.10 1xguB1 CYS 128 HB3 0.03 -0.05 0.04 -0.04 2.97 2.94 1xguB1 GLY 129 H 0.11 0.03 -0.07 -0.55 8.43 7.95 1xguB1 GLY 129 HA2 0.26 0.08 0.17 -0.51 4.01 4.01 1xguB1 GLY 129 HA3 0.21 -0.07 0.32 -0.51 4.01 3.96 1xguB1 ASP 130 H 0.14 0.29 0.02 -0.55 8.40 8.30 1xguB1 ASP 130 HA 0.10 0.07 0.86 -0.75 4.63 4.91 1xguB1 ASP 130 HB2 0.05 -0.04 0.11 -0.04 2.71 2.79 1xguB1 ASP 130 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1xguB1 THR 131 H 0.11 0.12 0.15 -0.55 8.28 8.10 1xguB1 THR 131 HA 0.12 0.13 0.67 -0.75 4.39 4.55 1xguB1 THR 131 HB 0.10 0.01 -0.06 -0.04 4.32 4.33 1xguB1 THR 131 HG23 0.28 0.02 -0.05 -0.04 1.22 1.42 1xguB1 THR 132 H 0.05 0.24 0.10 -0.55 8.28 8.12 1xguB1 THR 132 HA 0.03 0.11 0.84 -0.75 4.39 4.62 1xguB1 THR 132 HB 0.03 0.09 -0.07 -0.04 4.32 4.32 1xguB1 THR 132 HG23 0.02 -0.01 0.15 -0.04 1.22 1.35 1xguB1 GLY 133 H 0.02 0.16 0.10 -0.55 8.43 8.17 1xguB1 GLY 133 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1xguB1 GLY 133 HA3 0.02 0.18 0.93 -0.51 4.01 4.63 1xguB1 SER 134 H 0.01 0.13 0.20 -0.55 8.46 8.25 1xguB1 SER 134 HA 0.02 0.14 0.63 -0.75 4.49 4.52 1xguB1 SER 134 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1xguB1 SER 134 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1xguB1 SER 135 H 0.01 0.13 -0.01 -0.55 8.46 8.05 1xguB1 SER 135 HA 0.02 0.09 1.12 -0.75 4.49 4.96 1xguB1 SER 135 HB2 -0.01 0.12 0.01 -0.04 3.95 4.03 1xguB1 SER 135 HB3 -0.00 -0.07 -0.12 -0.04 3.93 3.70 1xguB1 VAL 136 H -0.01 0.77 0.28 -0.55 8.24 8.74 1xguB1 VAL 136 HA -0.02 0.12 0.80 -0.75 4.13 4.28 1xguB1 VAL 136 HB 0.08 -0.00 -0.20 -0.04 2.12 1.96 1xguB1 VAL 136 HG13 0.09 -0.00 -0.17 -0.04 0.97 0.84 1xguB1 VAL 136 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.67 1xguB1 THR 137 H -0.08 0.19 0.19 -0.55 8.28 8.02 1xguB1 THR 137 HA -0.18 0.32 1.34 -0.75 4.39 5.12 1xguB1 THR 137 HB -0.08 0.05 -0.04 -0.04 4.32 4.20 1xguB1 THR 137 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1xguB1 LEU 138 H -0.34 0.69 0.44 -0.55 8.37 8.61 1xguB1 LEU 138 HA -0.26 0.21 0.92 -0.75 4.35 4.47 1xguB1 LEU 138 HB2 -0.51 -0.05 0.07 -0.04 1.64 1.11 1xguB1 LEU 138 HB3 -0.29 0.04 0.23 -0.04 1.64 1.58 1xguB1 LEU 138 HG -1.10 -0.03 -0.01 -0.04 1.64 0.46 1xguB1 LEU 138 HD13 -1.07 0.04 -0.04 -0.04 0.93 -0.18 1xguB1 LEU 138 HD23 -0.56 -0.05 -0.25 -0.04 0.89 -0.01 1xguB1 GLY 139 H 0.03 0.63 0.44 -0.55 8.43 8.98 1xguB1 GLY 139 HA2 0.30 0.23 1.01 -0.51 4.01 5.04 1xguB1 GLY 139 HA3 0.14 -0.02 0.36 -0.51 4.01 3.98 1xguB1 CYS 140 H 0.30 0.57 0.39 -0.55 8.50 9.22 1xguB1 CYS 140 HA 0.10 0.29 0.94 -0.75 4.58 5.16 1xguB1 CYS 140 HB2 -0.22 -0.03 -0.18 -0.04 2.97 2.50 1xguB1 CYS 140 HB3 -0.07 -0.06 0.05 -0.04 2.97 2.85 1xguB1 LEU 141 H 0.09 0.69 0.27 -0.55 8.37 8.88 1xguB1 LEU 141 HA 0.09 0.19 1.07 -0.75 4.35 4.95 1xguB1 LEU 141 HB2 0.12 -0.02 -0.06 -0.04 1.64 1.63 1xguB1 LEU 141 HB3 0.21 -0.01 0.13 -0.04 1.64 1.93 1xguB1 LEU 141 HG 0.19 -0.02 -0.28 -0.04 1.64 1.49 1xguB1 LEU 141 HD13 0.09 0.03 -0.11 -0.04 0.93 0.90 1xguB1 LEU 141 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.90 1xguB1 VAL 142 H 0.07 0.92 0.36 -0.55 8.24 9.05 1xguB1 VAL 142 HA -0.07 0.24 0.87 -0.75 4.13 4.41 1xguB1 VAL 142 HB 0.10 -0.09 0.18 -0.04 2.12 2.26 1xguB1 VAL 142 HG13 -0.16 0.00 -0.20 -0.04 0.97 0.58 1xguB1 VAL 142 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.61 1xguB1 LYS 143 H -0.07 0.67 0.30 -0.55 8.42 8.77 1xguB1 LYS 143 HA 0.11 0.18 1.20 -0.75 4.32 5.05 1xguB1 LYS 143 HB2 0.13 -0.04 -0.16 -0.04 1.87 1.76 1xguB1 LYS 143 HB3 0.11 0.03 0.04 -0.04 1.79 1.93 1xguB1 LYS 143 HG2 0.08 0.05 -0.14 -0.04 1.46 1.41 1xguB1 LYS 143 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 1xguB1 LYS 143 HD2 0.15 -0.02 -0.08 -0.04 1.69 1.70 1xguB1 LYS 143 HD3 0.23 0.00 -0.07 -0.04 1.68 1.80 1xguB1 LYS 143 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.93 1xguB1 LYS 143 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.93 1xguB1 GLY 144 H 0.02 0.20 0.16 -0.55 8.43 8.27 1xguB1 GLY 144 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1xguB1 GLY 144 HA3 0.03 0.03 0.43 -0.51 4.01 3.98 1xguB1 TYR 145 H -0.14 0.34 0.06 -0.55 8.29 8.00 1xguB1 TYR 145 HA -0.02 0.46 0.92 -0.75 4.56 5.16 1xguB1 TYR 145 HB2 -0.57 0.10 0.01 -0.04 3.06 2.57 1xguB1 TYR 145 HB3 -0.22 -0.08 -0.25 -0.04 2.98 2.39 1xguB1 TYR 145 HD2 -0.03 0.10 -0.41 -0.04 7.15 6.78 1xguB1 TYR 145 HE2 -0.03 -0.05 -0.23 -0.04 6.85 6.50 1xguB1 PHE 146 H 0.28 0.65 0.25 -0.55 8.34 8.97 1xguB1 PHE 146 HA 0.32 -0.08 0.42 -0.75 4.62 4.53 1xguB1 PHE 146 HB2 0.06 0.07 -0.21 -0.04 3.15 3.02 1xguB1 PHE 146 HB3 0.10 0.14 -0.06 -0.04 3.06 3.20 1xguB1 PHE 146 HD2 0.08 0.01 -0.33 -0.04 7.28 7.00 1xguB1 PHE 146 HE2 0.09 -0.00 -0.14 -0.04 7.38 7.29 1xguB1 PHE 146 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.21 1xguB1 PRO 147 HA -0.99 0.06 0.29 -0.51 4.44 3.28 1xguB1 PRO 147 HB2 -0.46 0.02 0.13 -0.04 2.28 1.92 1xguB1 PRO 147 HB3 -1.12 0.02 0.03 -0.04 2.02 0.91 1xguB1 PRO 147 HG2 -0.16 0.22 -0.13 -0.04 2.03 1.92 1xguB1 PRO 147 HG3 -0.15 -0.00 0.03 -0.04 2.03 1.86 1xguB1 PRO 147 HD2 -0.01 0.03 0.33 -0.04 3.68 3.98 1xguB1 PRO 147 HD3 0.05 0.07 -0.00 -0.04 3.65 3.72 1xguB1 GLU 148 H -0.40 0.07 0.09 -0.55 8.60 7.81 1xguB1 GLU 148 HA 0.07 0.05 0.46 -0.75 4.29 4.11 1xguB1 GLU 148 HB2 -0.31 -0.00 0.08 -0.04 2.09 1.81 1xguB1 GLU 148 HB3 -0.17 0.03 0.04 -0.04 1.99 1.85 1xguB1 GLU 148 HG2 -1.13 -0.02 -0.05 -0.04 2.34 1.10 1xguB1 GLU 148 HG3 -0.83 0.02 -0.01 -0.04 2.34 1.47 1xguB1 PRO 149 HA 0.03 -0.00 0.37 -0.51 4.44 4.32 1xguB1 PRO 149 HB2 -0.04 0.12 0.14 -0.04 2.28 2.46 1xguB1 PRO 149 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 1xguB1 PRO 149 HG2 -0.06 0.03 -0.14 -0.04 2.03 1.82 1xguB1 PRO 149 HG3 -0.05 0.03 -0.01 -0.04 2.03 1.96 1xguB1 PRO 149 HD2 -0.09 0.03 0.35 -0.04 3.68 3.93 1xguB1 PRO 149 HD3 -0.08 0.12 -0.14 -0.04 3.65 3.51 1xguB1 VAL 150 H -0.06 0.23 0.22 -0.55 8.24 8.07 1xguB1 VAL 150 HA -0.08 0.32 0.96 -0.75 4.13 4.57 1xguB1 VAL 150 HB -0.25 0.04 -0.03 -0.04 2.12 1.83 1xguB1 VAL 150 HG13 -0.73 -0.02 -0.20 -0.04 0.97 -0.02 1xguB1 VAL 150 HG23 -0.23 -0.04 -0.15 -0.04 0.95 0.49 1xguB1 THR 151 H -0.09 0.53 0.31 -0.55 8.28 8.48 1xguB1 THR 151 HA -0.06 0.17 0.96 -0.75 4.39 4.70 1xguB1 THR 151 HB -0.05 0.03 -0.01 -0.04 4.32 4.25 1xguB1 THR 151 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1xguB1 LEU 152 H -0.07 0.22 0.13 -0.55 8.37 8.10 1xguB1 LEU 152 HA -0.18 0.42 1.17 -0.75 4.35 5.01 1xguB1 LEU 152 HB2 -0.14 -0.03 -0.13 -0.04 1.64 1.30 1xguB1 LEU 152 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.52 1xguB1 LEU 152 HG -0.39 0.04 -0.08 -0.04 1.64 1.17 1xguB1 LEU 152 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.53 1xguB1 LEU 152 HD23 -0.55 -0.00 -0.41 -0.04 0.89 -0.11 1xguB1 THR 153 H -0.24 0.56 0.36 -0.55 8.28 8.41 1xguB1 THR 153 HA -0.04 0.23 0.81 -0.75 4.39 4.64 1xguB1 THR 153 HB 0.00 -0.06 -0.01 -0.04 4.32 4.21 1xguB1 THR 153 HG23 -0.03 0.02 -0.26 -0.04 1.22 0.91 1xguB1 TRP 154 H 0.20 0.33 0.18 -0.55 7.97 8.13 1xguB1 TRP 154 HA -0.00 0.29 1.03 -0.75 4.62 5.18 1xguB1 TRP 154 HB2 -0.02 0.30 0.13 -0.04 3.23 3.60 1xguB1 TRP 154 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.12 1xguB1 TRP 154 HD1 -0.03 0.04 -0.18 -0.04 7.22 7.02 1xguB1 TRP 154 HE1 -0.01 0.00 -0.33 -0.04 10.20 9.82 1xguB1 TRP 154 HE3 -0.01 -0.04 -0.29 -0.04 7.59 7.21 1xguB1 TRP 154 HZ2 0.00 0.13 -0.35 -0.04 7.44 7.18 1xguB1 TRP 154 HZ3 -0.04 0.01 -0.25 -0.04 7.13 6.81 1xguB1 TRP 154 HH2 -0.03 0.02 -0.47 -0.04 7.19 6.66 1xguB1 ASN 155 H 0.19 0.79 0.30 -0.55 8.53 9.27 1xguB1 ASN 155 HA 0.10 0.05 0.32 -0.75 4.76 4.47 1xguB1 ASN 155 HB2 0.14 0.02 -0.23 -0.04 2.88 2.77 1xguB1 ASN 155 HB3 0.09 0.04 0.17 -0.04 2.79 3.05 1xguB1 ASN 155 HD21 0.13 0.34 0.12 -0.04 7.03 7.58 1xguB1 ASN 155 HD22 0.10 -0.02 -0.08 -0.04 7.74 7.70 1xguB1 SER 156 H 0.02 0.12 -0.33 -0.55 8.46 7.72 1xguB1 SER 156 HA -0.00 0.03 0.14 -0.75 4.49 3.90 1xguB1 SER 156 HB2 0.02 0.15 -0.13 -0.04 3.95 3.95 1xguB1 SER 156 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1xguB1 GLY 157 H 0.07 0.43 -0.55 -0.55 8.43 7.83 1xguB1 GLY 157 HA2 0.06 -0.02 0.28 -0.51 4.01 3.81 1xguB1 GLY 157 HA3 0.03 0.18 0.71 -0.51 4.01 4.41 1xguB1 SER 158 H 0.06 0.63 -0.16 -0.55 8.46 8.44 1xguB1 SER 158 HA 0.03 0.07 0.45 -0.75 4.49 4.29 1xguB1 SER 158 HB2 0.05 0.11 0.13 -0.04 3.95 4.21 1xguB1 SER 158 HB3 0.04 -0.06 0.10 -0.04 3.93 3.97 1xguB1 LEU 159 H 0.10 0.30 -0.44 -0.55 8.37 7.78 1xguB1 LEU 159 HA 0.02 0.09 0.78 -0.75 4.35 4.49 1xguB1 LEU 159 HB2 0.08 0.01 -0.16 -0.04 1.64 1.53 1xguB1 LEU 159 HB3 0.18 -0.09 -0.07 -0.04 1.64 1.61 1xguB1 LEU 159 HG -0.10 0.06 -0.23 -0.04 1.64 1.33 1xguB1 LEU 159 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1xguB1 LEU 159 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 1xguB1 SER 160 H 0.00 0.03 0.07 -0.55 8.46 8.02 1xguB1 SER 160 HA 0.05 0.20 0.97 -0.75 4.49 4.95 1xguB1 SER 160 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1xguB1 SER 160 HB3 0.03 0.11 -0.11 -0.04 3.93 3.92 1xguB1 SER 161 H -0.04 -0.04 0.14 -0.55 8.46 7.97 1xguB1 SER 161 HA -0.06 0.15 0.69 -0.75 4.49 4.51 1xguB1 SER 161 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 1xguB1 SER 161 HB3 -0.05 -0.02 0.14 -0.04 3.93 3.96 1xguB1 GLY 162 H -0.11 0.11 0.17 -0.55 8.43 8.07 1xguB1 GLY 162 HA2 -0.17 0.02 0.34 -0.51 4.01 3.69 1xguB1 GLY 162 HA3 -0.13 0.11 0.41 -0.51 4.01 3.89 1xguB1 VAL 163 H -0.20 0.12 -0.26 -0.55 8.24 7.35 1xguB1 VAL 163 HA -0.20 0.33 1.15 -0.75 4.13 4.65 1xguB1 VAL 163 HB -0.05 0.03 -0.01 -0.04 2.12 2.05 1xguB1 VAL 163 HG13 0.16 -0.01 -0.23 -0.04 0.97 0.85 1xguB1 VAL 163 HG23 -0.16 0.05 -0.28 -0.04 0.95 0.52 1xguB1 HIS 164 H 0.01 0.68 0.27 -0.55 8.41 8.83 1xguB1 HIS 164 HA -0.18 0.16 0.86 -0.75 4.63 4.72 1xguB1 HIS 164 HB2 -0.03 -0.05 0.15 -0.04 3.26 3.29 1xguB1 HIS 164 HB3 -0.58 0.01 -0.02 -0.04 3.20 2.58 1xguB1 HIS 164 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.77 1xguB1 HIS 164 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1xguB1 THR 165 H -0.11 0.25 0.10 -0.55 8.28 7.97 1xguB1 THR 165 HA 0.09 0.16 1.13 -0.75 4.39 5.02 1xguB1 THR 165 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 1xguB1 THR 165 HG23 0.06 0.02 -0.09 -0.04 1.22 1.16 1xguB1 PHE 166 H 0.33 0.55 0.31 -0.55 8.34 8.98 1xguB1 PHE 166 HA 0.06 0.14 0.72 -0.75 4.62 4.78 1xguB1 PHE 166 HB2 0.06 -0.08 0.14 -0.04 3.15 3.23 1xguB1 PHE 166 HB3 0.05 0.09 0.11 -0.04 3.06 3.26 1xguB1 PHE 166 HD2 0.05 0.13 -0.02 -0.04 7.28 7.40 1xguB1 PHE 166 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.28 1xguB1 PHE 166 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 1xguB1 PRO 167 HA 0.09 0.00 0.49 -0.51 4.44 4.51 1xguB1 PRO 167 HB2 0.11 0.06 0.04 -0.04 2.28 2.44 1xguB1 PRO 167 HB3 0.08 0.02 0.14 -0.04 2.02 2.21 1xguB1 PRO 167 HG2 0.09 0.03 0.11 -0.04 2.03 2.21 1xguB1 PRO 167 HG3 0.07 0.05 0.12 -0.04 2.03 2.23 1xguB1 PRO 167 HD2 0.24 0.08 0.21 -0.04 3.68 4.17 1xguB1 PRO 167 HD3 0.13 0.12 0.28 -0.04 3.65 4.14 1xguB1 ALA 168 H 0.09 0.02 0.19 -0.55 8.40 8.16 1xguB1 ALA 168 HA 0.15 0.24 0.60 -0.75 4.34 4.58 1xguB1 ALA 168 HB3 0.14 -0.04 0.02 -0.04 1.41 1.50 1xguB1 VAL 169 H 0.12 0.56 0.43 -0.55 8.24 8.80 1xguB1 VAL 169 HA 0.11 0.16 0.87 -0.75 4.13 4.52 1xguB1 VAL 169 HB 0.04 -0.01 0.07 -0.04 2.12 2.17 1xguB1 VAL 169 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 1xguB1 VAL 169 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1xguB1 LEU 170 H 0.02 0.15 0.12 -0.55 8.37 8.12 1xguB1 LEU 170 HA -0.28 0.23 0.58 -0.75 4.35 4.12 1xguB1 LEU 170 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 1xguB1 LEU 170 HB3 -0.07 -0.03 0.12 -0.04 1.64 1.61 1xguB1 LEU 170 HG -0.20 -0.15 -0.24 -0.04 1.64 1.02 1xguB1 LEU 170 HD13 -0.64 0.06 -0.29 -0.04 0.93 0.01 1xguB1 LEU 170 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 1xguB1 GLN 171 H -0.16 1.23 0.30 -0.55 8.47 9.30 1xguB1 GLN 171 HA -0.05 0.09 0.89 -0.75 4.36 4.53 1xguB1 GLN 171 HB2 -0.03 0.01 -0.16 -0.04 2.15 1.94 1xguB1 GLN 171 HB3 -0.04 0.02 0.06 -0.04 2.02 2.01 1xguB1 GLN 171 HG2 -0.02 0.00 -0.19 -0.04 2.40 2.15 1xguB1 GLN 171 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 1xguB1 GLN 171 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1xguB1 GLN 171 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1xguB1 SER 172 H -0.06 0.17 0.07 -0.55 8.46 8.09 1xguB1 SER 172 HA -0.06 0.02 0.35 -0.75 4.49 4.05 1xguB1 SER 172 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.84 1xguB1 SER 172 HB3 -0.04 0.20 -0.17 -0.04 3.93 3.87 1xguB1 ASP 173 H -0.11 0.06 -0.14 -0.55 8.40 7.66 1xguB1 ASP 173 HA -0.15 -0.03 0.29 -0.75 4.63 3.98 1xguB1 ASP 173 HB2 -0.13 0.36 0.17 -0.04 2.71 3.07 1xguB1 ASP 173 HB3 -0.20 -0.09 0.10 -0.04 2.70 2.47 1xguB1 LEU 174 H -0.14 0.40 -0.89 -0.55 8.37 7.19 1xguB1 LEU 174 HA -0.11 0.23 0.89 -0.75 4.35 4.61 1xguB1 LEU 174 HB2 -0.07 0.02 0.01 -0.04 1.64 1.55 1xguB1 LEU 174 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.43 1xguB1 LEU 174 HG -0.09 0.10 -0.13 -0.04 1.64 1.48 1xguB1 LEU 174 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1xguB1 LEU 174 HD23 -0.05 0.03 -0.27 -0.04 0.89 0.55 1xguB1 TYR 175 H -0.19 0.76 0.28 -0.55 8.29 8.59 1xguB1 TYR 175 HA -0.17 0.28 0.92 -0.75 4.56 4.83 1xguB1 TYR 175 HB2 -1.37 0.06 -0.02 -0.04 3.06 1.69 1xguB1 TYR 175 HB3 -0.49 -0.04 -0.05 -0.04 2.98 2.36 1xguB1 TYR 175 HD2 -0.10 0.11 -0.18 -0.04 7.15 6.94 1xguB1 TYR 175 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 1xguB1 THR 176 H 0.04 0.51 0.40 -0.55 8.28 8.68 1xguB1 THR 176 HA 0.12 0.37 1.04 -0.75 4.39 5.17 1xguB1 THR 176 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 1xguB1 THR 176 HG23 0.08 0.01 -0.16 -0.04 1.22 1.10 1xguB1 LEU 177 H 0.21 0.74 0.40 -0.55 8.37 9.16 1xguB1 LEU 177 HA 0.15 0.18 0.78 -0.75 4.35 4.71 1xguB1 LEU 177 HB2 0.22 -0.04 -0.11 -0.04 1.64 1.67 1xguB1 LEU 177 HB3 0.25 -0.04 0.00 -0.04 1.64 1.81 1xguB1 LEU 177 HG 0.16 0.30 0.04 -0.04 1.64 2.09 1xguB1 LEU 177 HD13 0.08 -0.05 -0.04 -0.04 0.93 0.88 1xguB1 LEU 177 HD23 0.07 -0.03 -0.41 -0.04 0.89 0.48 1xguB1 SER 178 H 0.20 0.29 0.22 -0.55 8.46 8.62 1xguB1 SER 178 HA 0.13 0.32 1.10 -0.75 4.49 5.28 1xguB1 SER 178 HB2 0.12 0.03 0.07 -0.04 3.95 4.13 1xguB1 SER 178 HB3 0.08 -0.03 -0.09 -0.04 3.93 3.85 1xguB1 SER 179 H 0.23 0.55 0.41 -0.55 8.46 9.10 1xguB1 SER 179 HA 0.34 0.30 1.09 -0.75 4.49 5.47 1xguB1 SER 179 HB2 0.18 -0.00 -0.09 -0.04 3.95 3.99 1xguB1 SER 179 HB3 0.25 -0.07 0.02 -0.04 3.93 4.10 1xguB1 SER 180 H 0.30 0.66 0.39 -0.55 8.46 9.26 1xguB1 SER 180 HA 0.14 0.27 1.17 -0.75 4.49 5.31 1xguB1 SER 180 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 1xguB1 SER 180 HB3 0.23 -0.05 0.00 -0.04 3.93 4.07 1xguB1 VAL 181 H -0.34 0.69 0.34 -0.55 8.24 8.38 1xguB1 VAL 181 HA -0.40 0.31 0.95 -0.75 4.13 4.23 1xguB1 VAL 181 HB -1.91 -0.01 -0.20 -0.04 2.12 -0.04 1xguB1 VAL 181 HG13 -1.41 -0.02 -0.10 -0.04 0.97 -0.61 1xguB1 VAL 181 HG23 -0.58 0.02 -0.22 -0.04 0.95 0.12 1xguB1 THR 182 H -0.23 0.64 0.28 -0.55 8.28 8.43 1xguB1 THR 182 HA -0.16 0.24 1.16 -0.75 4.39 4.87 1xguB1 THR 182 HB -0.09 -0.01 0.15 -0.04 4.32 4.33 1xguB1 THR 182 HG23 -0.05 -0.02 -0.20 -0.04 1.22 0.91 1xguB1 VAL 183 H -0.11 0.72 0.37 -0.55 8.24 8.67 1xguB1 VAL 183 HA -0.06 0.15 0.84 -0.75 4.13 4.30 1xguB1 VAL 183 HB -0.00 -0.06 0.11 -0.04 2.12 2.13 1xguB1 VAL 183 HG13 -0.11 -0.00 -0.24 -0.04 0.97 0.57 1xguB1 VAL 183 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 1xguB1 THR 184 H 0.00 0.12 0.18 -0.55 8.28 8.03 1xguB1 THR 184 HA 0.01 0.15 0.69 -0.75 4.39 4.48 1xguB1 THR 184 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1xguB1 THR 184 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 1xguB1 SER 185 H 0.03 1.04 0.44 -0.55 8.46 9.43 1xguB1 SER 185 HA 0.11 0.10 0.36 -0.75 4.49 4.30 1xguB1 SER 185 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 1xguB1 SER 185 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 1xguB1 SER 186 H 0.03 0.03 -0.31 -0.55 8.46 7.67 1xguB1 SER 186 HA 0.02 0.16 0.49 -0.75 4.49 4.40 1xguB1 SER 186 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 1xguB1 SER 186 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 1xguB1 THR 187 H 0.07 0.44 -0.52 -0.55 8.28 7.73 1xguB1 THR 187 HA 0.05 0.14 0.73 -0.75 4.39 4.56 1xguB1 THR 187 HB 0.09 0.17 0.09 -0.04 4.32 4.63 1xguB1 THR 187 HG23 0.08 0.00 -0.13 -0.04 1.22 1.13 1xguB1 TRP 188 H 0.22 0.29 0.02 -0.55 7.97 7.96 1xguB1 TRP 188 HA 0.00 0.16 0.83 -0.75 4.62 4.86 1xguB1 TRP 188 HB2 -0.02 -0.02 -0.14 -0.04 3.23 3.01 1xguB1 TRP 188 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.13 1xguB1 TRP 188 HD1 0.02 0.13 -0.01 -0.04 7.22 7.31 1xguB1 TRP 188 HE1 0.04 0.07 0.05 -0.04 10.20 10.32 1xguB1 TRP 188 HE3 -0.00 -0.03 -0.36 -0.04 7.59 7.15 1xguB1 TRP 188 HZ2 0.04 -0.03 -0.01 -0.04 7.44 7.40 1xguB1 TRP 188 HZ3 0.01 -0.03 -0.28 -0.04 7.13 6.79 1xguB1 TRP 188 HH2 0.02 -0.04 -0.07 -0.04 7.19 7.07 1xguB1 PRO 189 HA -1.67 0.12 0.27 -0.51 4.44 2.65 1xguB1 PRO 189 HB2 -0.75 0.03 0.05 -0.04 2.28 1.56 1xguB1 PRO 189 HB3 -2.14 0.02 0.05 -0.04 2.02 -0.08 1xguB1 PRO 189 HG2 -0.40 0.02 -0.11 -0.04 2.03 1.50 1xguB1 PRO 189 HG3 -0.54 0.06 0.04 -0.04 2.03 1.56 1xguB1 PRO 189 HD2 -0.25 0.11 0.28 -0.04 3.68 3.79 1xguB1 PRO 189 HD3 -0.56 0.08 0.17 -0.04 3.65 3.30 1xguB1 SER 190 H -0.16 0.11 -0.40 -0.55 8.46 7.46 1xguB1 SER 190 HA -0.11 -0.01 0.29 -0.75 4.49 3.90 1xguB1 SER 190 HB2 -0.02 0.12 -0.18 -0.04 3.95 3.83 1xguB1 SER 190 HB3 -0.03 -0.05 -0.06 -0.04 3.93 3.75 1xguB1 GLN 191 H 0.01 0.66 0.03 -0.55 8.47 8.62 1xguB1 GLN 191 HA 0.01 0.10 0.95 -0.75 4.36 4.67 1xguB1 GLN 191 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 1xguB1 GLN 191 HB3 0.08 0.09 0.08 -0.04 2.02 2.22 1xguB1 GLN 191 HG2 0.09 0.27 -0.18 -0.04 2.40 2.53 1xguB1 GLN 191 HG3 0.05 -0.09 0.08 -0.04 2.39 2.39 1xguB1 GLN 191 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 1xguB1 GLN 191 HE22 0.06 0.01 -0.00 -0.04 7.69 7.71 1xguB1 SER 192 H 0.06 0.08 0.11 -0.55 8.46 8.16 1xguB1 SER 192 HA 0.15 0.11 0.41 -0.75 4.49 4.41 1xguB1 SER 192 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 1xguB1 SER 192 HB3 0.08 -0.04 0.07 -0.04 3.93 4.00 1xguB1 ILE 193 H 0.32 0.26 0.17 -0.55 8.25 8.44 1xguB1 ILE 193 HA 0.21 0.13 0.82 -0.75 4.18 4.59 1xguB1 ILE 193 HB 0.20 -0.00 0.12 -0.04 1.89 2.17 1xguB1 ILE 193 HG12 0.14 0.03 -0.12 -0.04 1.49 1.50 1xguB1 ILE 193 HG13 0.38 0.19 -0.42 -0.04 1.21 1.32 1xguB1 ILE 193 HG23 0.14 -0.02 -0.18 -0.04 0.93 0.83 1xguB1 ILE 193 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 1xguB1 THR 194 H 0.23 0.14 0.12 -0.55 8.28 8.23 1xguB1 THR 194 HA 0.15 0.34 1.12 -0.75 4.39 5.25 1xguB1 THR 194 HB 0.08 -0.09 -0.02 -0.04 4.32 4.25 1xguB1 THR 194 HG23 0.01 0.01 -0.43 -0.04 1.22 0.76 1xguB1 CYS 195 H -0.06 0.88 0.31 -0.55 8.50 9.08 1xguB1 CYS 195 HA -0.82 0.17 0.78 -0.75 4.58 3.95 1xguB1 CYS 195 HB2 -0.68 0.02 0.01 -0.04 2.97 2.28 1xguB1 CYS 195 HB3 -0.25 0.01 0.15 -0.04 2.97 2.84 1xguB1 ASN 196 H -0.37 0.73 0.33 -0.55 8.53 8.67 1xguB1 ASN 196 HA -0.13 0.29 1.07 -0.75 4.76 5.23 1xguB1 ASN 196 HB2 -0.12 -0.06 0.06 -0.04 2.88 2.73 1xguB1 ASN 196 HB3 -0.08 0.07 -0.06 -0.04 2.79 2.67 1xguB1 ASN 196 HD21 -0.01 -0.07 -0.22 -0.04 7.03 6.69 1xguB1 ASN 196 HD22 -0.05 0.12 -0.20 -0.04 7.74 7.57 1xguB1 VAL 197 H -0.13 0.78 0.26 -0.55 8.24 8.60 1xguB1 VAL 197 HA -0.16 0.35 1.23 -0.75 4.13 4.79 1xguB1 VAL 197 HB -0.15 -0.02 0.04 -0.04 2.12 1.95 1xguB1 VAL 197 HG13 -0.19 -0.01 -0.29 -0.04 0.97 0.44 1xguB1 VAL 197 HG23 -0.21 -0.02 -0.30 -0.04 0.95 0.38 1xguB1 ALA 198 H -0.10 0.58 0.33 -0.55 8.40 8.66 1xguB1 ALA 198 HA -0.05 0.25 1.12 -0.75 4.34 4.91 1xguB1 ALA 198 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1xguB1 HIS 199 H 0.02 0.88 0.25 -0.55 8.41 9.01 1xguB1 HIS 199 HA -0.13 0.28 0.97 -0.75 4.63 4.99 1xguB1 HIS 199 HB2 -0.16 0.01 -0.11 -0.04 3.26 2.96 1xguB1 HIS 199 HB3 -0.07 -0.07 0.16 -0.04 3.20 3.19 1xguB1 HIS 199 HD2 -0.18 0.16 -0.08 -0.04 6.97 6.83 1xguB1 HIS 199 HE1 0.11 0.20 -0.25 -0.04 7.75 7.76 1xguB1 PRO 200 HA -0.10 0.03 0.42 -0.51 4.44 4.28 1xguB1 PRO 200 HB2 -0.15 0.04 0.10 -0.04 2.28 2.22 1xguB1 PRO 200 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 1xguB1 PRO 200 HG2 -0.09 0.06 -0.01 -0.04 2.03 1.96 1xguB1 PRO 200 HG3 -0.08 0.00 -0.01 -0.04 2.03 1.90 1xguB1 PRO 200 HD2 -0.15 0.42 0.18 -0.04 3.68 4.10 1xguB1 PRO 200 HD3 -0.08 0.14 -0.20 -0.04 3.65 3.47 1xguB1 ALA 201 H -0.42 0.24 -0.11 -0.55 8.40 7.56 1xguB1 ALA 201 HA -0.13 0.03 0.34 -0.75 4.34 3.82 1xguB1 ALA 201 HB3 -0.26 0.03 0.03 -0.04 1.41 1.17 1xguB1 SER 202 H -0.27 0.21 -0.46 -0.55 8.46 7.39 1xguB1 SER 202 HA 0.02 0.20 0.86 -0.75 4.49 4.82 1xguB1 SER 202 HB2 0.12 -0.02 0.08 -0.04 3.95 4.08 1xguB1 SER 202 HB3 0.25 -0.01 -0.16 -0.04 3.93 3.98 1xguB1 SER 203 H -0.07 0.55 -0.11 -0.55 8.46 8.28 1xguB1 SER 203 HA -0.03 -0.02 0.32 -0.75 4.49 4.00 1xguB1 SER 203 HB2 -0.01 0.13 -0.13 -0.04 3.95 3.90 1xguB1 SER 203 HB3 -0.01 -0.08 0.21 -0.04 3.93 4.01 1xguB1 THR 204 H 0.01 0.32 -0.12 -0.55 8.28 7.94 1xguB1 THR 204 HA -0.00 0.23 1.01 -0.75 4.39 4.87 1xguB1 THR 204 HB 0.00 -0.03 -0.01 -0.04 4.32 4.25 1xguB1 THR 204 HG23 0.03 0.09 -0.18 -0.04 1.22 1.12 1xguB1 LYS 205 H -0.02 0.29 0.08 -0.55 8.42 8.22 1xguB1 LYS 205 HA -0.04 0.31 0.85 -0.75 4.32 4.69 1xguB1 LYS 205 HB2 -0.03 -0.00 -0.18 -0.04 1.87 1.62 1xguB1 LYS 205 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.74 1xguB1 LYS 205 HG2 -0.05 -0.02 -0.34 -0.04 1.46 1.02 1xguB1 LYS 205 HG3 -0.06 0.01 -0.34 -0.04 1.46 1.03 1xguB1 LYS 205 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.49 1xguB1 LYS 205 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.48 1xguB1 LYS 205 HE2 -0.05 0.01 -0.21 -0.04 2.99 2.70 1xguB1 LYS 205 HE3 -0.03 0.00 -0.13 -0.04 2.99 2.79 1xguB1 VAL 206 H -0.07 0.63 0.28 -0.55 8.24 8.53 1xguB1 VAL 206 HA -0.04 0.20 1.08 -0.75 4.13 4.61 1xguB1 VAL 206 HB -0.05 0.05 0.07 -0.04 2.12 2.15 1xguB1 VAL 206 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 1xguB1 VAL 206 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.79 1xguB1 ASP 207 H -0.03 0.20 0.22 -0.55 8.40 8.24 1xguB1 ASP 207 HA -0.07 0.33 1.06 -0.75 4.63 5.20 1xguB1 ASP 207 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.74 1xguB1 ASP 207 HB3 -0.01 -0.04 -0.08 -0.04 2.70 2.53 1xguB1 LYS 208 H -0.06 0.61 0.24 -0.55 8.42 8.65 1xguB1 LYS 208 HA 0.01 0.17 0.94 -0.75 4.32 4.69 1xguB1 LYS 208 HB2 -0.05 0.01 -0.24 -0.04 1.87 1.55 1xguB1 LYS 208 HB3 -0.04 -0.11 0.04 -0.04 1.79 1.64 1xguB1 LYS 208 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 1xguB1 LYS 208 HG3 0.05 0.08 -0.11 -0.04 1.46 1.44 1xguB1 LYS 208 HD2 0.02 0.04 0.22 -0.04 1.69 1.94 1xguB1 LYS 208 HD3 0.01 0.08 0.04 -0.04 1.68 1.77 1xguB1 LYS 208 HE2 0.06 -0.04 0.10 -0.04 2.99 3.07 1xguB1 LYS 208 HE3 0.10 0.02 0.12 -0.04 2.99 3.18 1xguB1 LYS 209 H 0.05 0.18 0.12 -0.55 8.42 8.22 1xguB1 LYS 209 HA 0.12 0.07 0.69 -0.75 4.32 4.45 1xguB1 LYS 209 HB2 0.08 -0.05 0.05 -0.04 1.87 1.91 1xguB1 LYS 209 HB3 0.08 0.00 0.13 -0.04 1.79 1.97 1xguB1 LYS 209 HG2 0.16 0.19 -0.17 -0.04 1.46 1.61 1xguB1 LYS 209 HG3 0.15 -0.08 -0.01 -0.04 1.46 1.48 1xguB1 LYS 209 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.65 1xguB1 LYS 209 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1xguB1 LYS 209 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1xguB1 LYS 209 HE3 0.08 0.07 -0.04 -0.04 2.99 3.07 1xguB1 ILE 210 H 0.23 0.66 0.33 -0.55 8.25 8.92 1xguB1 ILE 210 HA 0.16 0.14 0.45 -0.75 4.18 4.17 1xguB1 ILE 210 HB 0.17 -0.00 0.15 -0.04 1.89 2.17 1xguB1 ILE 210 HG12 0.29 0.09 0.02 -0.04 1.49 1.85 1xguB1 ILE 210 HG13 0.20 -0.04 -0.01 -0.04 1.21 1.32 1xguB1 ILE 210 HG23 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1xguB1 ILE 210 HD13 0.19 -0.00 -0.02 -0.04 0.88 1.00