============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 3 0.840 34.700 41.765 -22.529 -99.200 -91.000 TYR 7 0.840 22.442 52.874 -20.962 -99.200 -91.000 PHE 8 1.000 17.845 53.684 -23.281 -99.200 -91.000 TRP 28 1.040 33.287 49.332 -24.570 -99.200 -91.000 TRP6 28 1.020 35.148 50.251 -23.443 -99.200 -91.000 PHE 40 1.000 29.309 43.121 -20.910 -99.200 -91.000 TYR 48 0.840 18.848 41.550 -21.558 -99.200 -91.000 HIS 56 0.900 30.385 37.861 -16.730 -99.200 -91.000 TYR 64 0.840 32.085 39.957 -6.471 -99.200 -91.000 TYR 88 0.840 21.795 61.551 -10.412 -99.200 -91.000 TYR 93 0.840 15.987 60.126 -16.273 -99.200 -91.000 TYR 96 0.840 17.162 69.238 -11.912 -99.200 -91.000 TYR 103 0.840 19.643 63.567 -4.399 -99.200 -91.000 HIS 110 0.900 21.158 60.051 1.398 -99.200 -91.000 PHE 114 1.000 28.746 55.411 -0.055 -99.200 -91.000 PHE 127 1.000 42.520 50.799 -5.161 -99.200 -91.000 PHE 135 1.000 31.342 44.510 -7.584 -99.200 -91.000 TYR 138 0.840 36.986 50.080 -12.055 -99.200 -91.000 HIS 147 0.900 25.115 62.055 -6.125 -99.200 -91.000 PHE 158 1.000 30.975 63.952 3.397 -99.200 -91.000 TYR 164 0.840 37.459 56.016 -3.845 -99.200 -91.000 PHE 177 1.000 35.164 56.152 -20.426 -99.200 -91.000 HIS 183 0.900 33.248 60.830 -19.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bayB1 PRO 1 HA -0.86 -0.08 -0.04 -0.51 4.44 2.95 1bayB1 PRO 1 HB2 -0.18 0.01 -0.10 -0.04 2.28 1.96 1bayB1 PRO 1 HB3 -0.37 -0.05 0.05 -0.04 2.02 1.61 1bayB1 PRO 1 HG2 -0.09 0.01 0.00 -0.04 2.03 1.91 1bayB1 PRO 1 HG3 -0.24 0.02 0.01 -0.04 2.03 1.78 1bayB1 PRO 1 HD2 -0.09 -0.01 0.01 -0.04 3.68 3.55 1bayB1 PRO 1 HD3 -0.11 0.01 -0.02 -0.04 3.65 3.50 1bayB1 PRO 2 HA -0.24 0.07 0.35 -0.51 4.44 4.10 1bayB1 PRO 2 HB2 -0.05 0.08 -0.02 -0.04 2.28 2.25 1bayB1 PRO 2 HB3 -0.07 0.03 0.08 -0.04 2.02 2.03 1bayB1 PRO 2 HG2 -0.09 0.01 0.02 -0.04 2.03 1.93 1bayB1 PRO 2 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1bayB1 PRO 2 HD2 -0.10 0.09 0.47 -0.04 3.68 4.09 1bayB1 PRO 2 HD3 -0.09 0.09 0.12 -0.04 3.65 3.74 1bayB1 TYR 3 H 0.04 0.19 0.21 -0.55 8.29 8.18 1bayB1 TYR 3 HA -0.26 0.49 1.08 -0.75 4.56 5.11 1bayB1 TYR 3 HB2 0.18 0.05 0.23 -0.04 3.06 3.48 1bayB1 TYR 3 HB3 0.01 0.00 0.07 -0.04 2.98 3.02 1bayB1 TYR 3 HD2 0.02 0.19 0.10 -0.04 7.15 7.42 1bayB1 TYR 3 HE2 0.13 0.01 -0.02 -0.04 6.85 6.93 1bayB1 THR 4 H -0.32 0.48 0.37 -0.55 8.28 8.25 1bayB1 THR 4 HA 0.13 0.22 0.91 -0.75 4.39 4.90 1bayB1 THR 4 HB -0.09 -0.05 0.03 -0.04 4.32 4.16 1bayB1 THR 4 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.96 1bayB1 ILE 5 H 0.20 0.70 0.36 -0.55 8.25 8.95 1bayB1 ILE 5 HA 0.14 0.24 1.04 -0.75 4.18 4.85 1bayB1 ILE 5 HB 0.24 -0.01 0.15 -0.04 1.89 2.23 1bayB1 ILE 5 HG12 0.23 0.03 -0.09 -0.04 1.49 1.63 1bayB1 ILE 5 HG13 0.13 -0.04 -0.22 -0.04 1.21 1.04 1bayB1 ILE 5 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 1bayB1 ILE 5 HD13 -0.28 -0.00 -0.14 -0.04 0.88 0.43 1bayB1 VAL 6 H 0.05 0.72 0.32 -0.55 8.24 8.78 1bayB1 VAL 6 HA 0.06 0.34 1.04 -0.75 4.13 4.82 1bayB1 VAL 6 HB 0.01 -0.11 0.23 -0.04 2.12 2.22 1bayB1 VAL 6 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1bayB1 VAL 6 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1bayB1 TYR 7 H 0.08 0.70 0.31 -0.55 8.29 8.83 1bayB1 TYR 7 HA -0.35 -0.01 0.54 -0.75 4.56 3.99 1bayB1 TYR 7 HB2 -0.04 -0.00 -0.38 -0.04 3.06 2.60 1bayB1 TYR 7 HB3 0.01 0.12 -0.12 -0.04 2.98 2.95 1bayB1 TYR 7 HD2 -0.09 0.10 0.02 -0.04 7.15 7.14 1bayB1 TYR 7 HE2 0.12 0.08 -0.24 -0.04 6.85 6.77 1bayB1 PHE 8 H -1.44 0.02 0.12 -0.55 8.34 6.49 1bayB1 PHE 8 HA -0.13 0.50 0.66 -0.75 4.62 4.90 1bayB1 PHE 8 HB2 -0.53 -0.11 -0.03 -0.04 3.15 2.44 1bayB1 PHE 8 HB3 -0.19 0.13 0.11 -0.04 3.06 3.07 1bayB1 PHE 8 HD2 -0.38 0.08 -0.13 -0.04 7.28 6.80 1bayB1 PHE 8 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.13 1bayB1 PHE 8 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.18 1bayB1 PRO 9 HA 0.08 0.10 0.39 -0.51 4.44 4.51 1bayB1 PRO 9 HB2 0.03 0.02 0.22 -0.04 2.28 2.52 1bayB1 PRO 9 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1bayB1 PRO 9 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1bayB1 PRO 9 HG3 0.06 -0.01 0.01 -0.04 2.03 2.04 1bayB1 PRO 9 HD2 0.07 0.06 0.17 -0.04 3.68 3.95 1bayB1 PRO 9 HD3 0.15 0.58 0.40 -0.04 3.65 4.74 1bayB1 VAL 10 H 0.10 0.62 -0.20 -0.55 8.24 8.21 1bayB1 VAL 10 HA 0.08 0.32 0.66 -0.75 4.13 4.43 1bayB1 VAL 10 HB 0.11 0.01 -0.19 -0.04 2.12 2.01 1bayB1 VAL 10 HG13 0.03 -0.02 -0.44 -0.04 0.97 0.50 1bayB1 VAL 10 HG23 0.12 -0.05 -0.30 -0.04 0.95 0.68 1bayB1 ARG 11 H 0.11 0.67 0.16 -0.55 8.46 8.85 1bayB1 ARG 11 HA 0.19 0.05 0.57 -0.75 4.34 4.39 1bayB1 ARG 11 HB2 0.09 -0.01 0.33 -0.04 1.90 2.27 1bayB1 ARG 11 HB3 0.13 -0.12 0.09 -0.04 1.80 1.86 1bayB1 ARG 11 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.59 1bayB1 ARG 11 HG3 0.00 0.27 -0.31 -0.04 1.67 1.59 1bayB1 ARG 11 HD2 -0.02 -0.16 -0.05 -0.04 3.22 2.96 1bayB1 ARG 11 HD3 0.01 -0.11 -0.02 -0.04 3.22 3.05 1bayB1 GLY 12 H 0.18 0.69 0.25 -0.55 8.43 9.00 1bayB1 GLY 12 HA2 0.22 0.07 0.37 -0.51 4.01 4.16 1bayB1 GLY 12 HA3 0.35 -0.06 0.36 -0.51 4.01 4.15 1bayB1 ARG 13 H 0.30 0.14 0.16 -0.55 8.46 8.50 1bayB1 ARG 13 HA 0.03 0.12 0.58 -0.75 4.34 4.31 1bayB1 ARG 13 HB2 -0.00 0.05 0.16 -0.04 1.90 2.07 1bayB1 ARG 13 HB3 -0.07 -0.06 0.25 -0.04 1.80 1.87 1bayB1 ARG 13 HG2 0.06 0.01 0.04 -0.04 1.67 1.75 1bayB1 ARG 13 HG3 0.15 -0.01 0.03 -0.04 1.67 1.80 1bayB1 ARG 13 HD2 0.11 0.08 0.10 -0.04 3.22 3.47 1bayB1 ARG 13 HD3 0.04 -0.12 0.11 -0.04 3.22 3.21 1bayB1 CYS 14 H -0.01 0.63 -0.23 -0.55 8.50 8.34 1bayB1 CYS 14 HA -0.21 0.15 1.12 -0.75 4.58 4.88 1bayB1 CYS 14 HB2 -0.08 0.24 0.03 -0.04 2.97 3.12 1bayB1 CYS 14 HB3 -0.10 -0.03 0.01 -0.04 2.97 2.80 1bayB1 GLU 15 H 0.06 0.40 -0.02 -0.55 8.60 8.50 1bayB1 GLU 15 HA 0.13 0.10 0.34 -0.75 4.29 4.10 1bayB1 GLU 15 HB2 0.11 0.02 0.03 -0.04 2.09 2.21 1bayB1 GLU 15 HB3 0.21 0.01 -0.06 -0.04 1.99 2.11 1bayB1 GLU 15 HG2 0.18 -0.03 0.07 -0.04 2.34 2.52 1bayB1 GLU 15 HG3 0.23 0.05 0.01 -0.04 2.34 2.59 1bayB1 ALA 16 H -0.03 0.15 -0.31 -0.55 8.40 7.66 1bayB1 ALA 16 HA -0.03 0.14 0.36 -0.75 4.34 4.05 1bayB1 ALA 16 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 1bayB1 MET 17 H -0.20 0.18 -0.26 -0.55 8.47 7.64 1bayB1 MET 17 HA -0.37 0.03 0.37 -0.75 4.52 3.80 1bayB1 MET 17 HB2 -0.48 0.01 -0.01 -0.04 2.15 1.64 1bayB1 MET 17 HB3 -0.32 -0.03 0.03 -0.04 2.03 1.66 1bayB1 MET 17 HG2 -0.26 0.01 0.15 -0.04 2.63 2.49 1bayB1 MET 17 HG3 -0.36 0.07 -0.06 -0.04 2.56 2.17 1bayB1 MET 17 HE3 -0.25 0.03 0.06 -0.04 2.10 1.90 1bayB1 ARG 18 H -0.32 0.46 -0.27 -0.55 8.46 7.78 1bayB1 ARG 18 HA -1.03 0.03 0.31 -0.75 4.34 2.88 1bayB1 ARG 18 HB2 -0.19 0.08 0.11 -0.04 1.90 1.85 1bayB1 ARG 18 HB3 -0.34 -0.01 -0.06 -0.04 1.80 1.36 1bayB1 ARG 18 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1bayB1 ARG 18 HG3 -0.19 0.03 -0.05 -0.04 1.67 1.42 1bayB1 ARG 18 HD2 0.19 -0.05 -0.31 -0.04 3.22 3.01 1bayB1 ARG 18 HD3 0.46 0.01 -0.13 -0.04 3.22 3.53 1bayB1 MET 19 H -0.43 0.64 -0.09 -0.55 8.47 8.04 1bayB1 MET 19 HA -0.65 0.04 0.42 -0.75 4.52 3.58 1bayB1 MET 19 HB2 -0.14 0.07 0.12 -0.04 2.15 2.15 1bayB1 MET 19 HB3 -0.04 -0.06 -0.02 -0.04 2.03 1.87 1bayB1 MET 19 HG2 0.12 -0.01 0.01 -0.04 2.63 2.71 1bayB1 MET 19 HG3 -0.00 0.17 0.04 -0.04 2.56 2.73 1bayB1 MET 19 HE3 0.06 -0.04 -0.09 -0.04 2.10 1.99 1bayB1 LEU 20 H -0.58 0.44 -0.33 -0.55 8.37 7.36 1bayB1 LEU 20 HA -1.61 -0.01 0.38 -0.75 4.35 2.36 1bayB1 LEU 20 HB2 -0.85 0.00 0.06 -0.04 1.64 0.81 1bayB1 LEU 20 HB3 -0.59 0.14 0.12 -0.04 1.64 1.27 1bayB1 LEU 20 HG -0.69 -0.04 -0.09 -0.04 1.64 0.78 1bayB1 LEU 20 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 1bayB1 LEU 20 HD23 -0.35 0.01 -0.33 -0.04 0.89 0.18 1bayB1 LEU 21 H -0.65 0.60 -0.10 -0.55 8.37 7.67 1bayB1 LEU 21 HA -0.34 0.02 0.33 -0.75 4.35 3.62 1bayB1 LEU 21 HB2 -1.28 0.07 0.07 -0.04 1.64 0.46 1bayB1 LEU 21 HB3 -0.43 0.01 -0.16 -0.04 1.64 1.02 1bayB1 LEU 21 HG -0.62 0.04 -0.01 -0.04 1.64 1.00 1bayB1 LEU 21 HD13 -0.76 -0.02 -0.17 -0.04 0.93 -0.06 1bayB1 LEU 21 HD23 -0.56 -0.01 -0.08 -0.04 0.89 0.20 1bayB1 ALA 22 H -0.36 0.58 -0.17 -0.55 8.40 7.89 1bayB1 ALA 22 HA 0.25 0.08 0.37 -0.75 4.34 4.30 1bayB1 ALA 22 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1bayB1 ASP 23 H -0.15 0.70 -0.13 -0.55 8.40 8.27 1bayB1 ASP 23 HA 0.03 -0.11 0.31 -0.75 4.63 4.11 1bayB1 ASP 23 HB2 0.05 0.06 0.10 -0.04 2.71 2.87 1bayB1 ASP 23 HB3 -0.04 0.07 0.06 -0.04 2.70 2.75 1bayB1 GLN 24 H -0.12 0.45 -0.45 -0.55 8.47 7.80 1bayB1 GLN 24 HA -0.00 0.08 0.69 -0.75 4.36 4.37 1bayB1 GLN 24 HB2 -0.12 0.04 0.07 -0.04 2.15 2.10 1bayB1 GLN 24 HB3 -0.04 -0.04 0.14 -0.04 2.02 2.04 1bayB1 GLN 24 HG2 -0.12 0.09 -0.05 -0.04 2.40 2.28 1bayB1 GLN 24 HG3 -0.09 -0.08 -0.07 -0.04 2.39 2.12 1bayB1 GLN 24 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.84 1bayB1 GLN 24 HE22 0.14 -0.07 -0.16 -0.04 7.69 7.56 1bayB1 GLY 25 H 0.03 0.48 -0.51 -0.55 8.43 7.89 1bayB1 GLY 25 HA2 0.06 0.03 0.32 -0.51 4.01 3.92 1bayB1 GLY 25 HA3 0.04 -0.06 0.32 -0.51 4.01 3.80 1bayB1 GLN 26 H 0.09 0.59 -0.08 -0.55 8.47 8.53 1bayB1 GLN 26 HA 0.15 0.11 0.83 -0.75 4.36 4.70 1bayB1 GLN 26 HB2 0.03 -0.06 -0.02 -0.04 2.15 2.06 1bayB1 GLN 26 HB3 0.21 -0.03 0.05 -0.04 2.02 2.22 1bayB1 GLN 26 HG2 0.02 0.17 -0.27 -0.04 2.40 2.28 1bayB1 GLN 26 HG3 -0.03 -0.09 -0.05 -0.04 2.39 2.18 1bayB1 GLN 26 HE21 0.08 -0.08 -0.01 -0.04 6.97 6.92 1bayB1 GLN 26 HE22 0.05 0.19 -0.03 -0.04 7.69 7.86 1bayB1 SER 27 H 0.24 0.13 0.17 -0.55 8.46 8.45 1bayB1 SER 27 HA 0.11 0.18 0.80 -0.75 4.49 4.83 1bayB1 SER 27 HB2 0.09 -0.04 0.06 -0.04 3.95 4.02 1bayB1 SER 27 HB3 -0.01 0.01 0.06 -0.04 3.93 3.94 1bayB1 TRP 28 H -0.27 0.30 0.18 -0.55 7.97 7.62 1bayB1 TRP 28 HA 0.11 0.12 0.62 -0.75 4.62 4.71 1bayB1 TRP 28 HB2 0.10 -0.02 -0.15 -0.04 3.23 3.11 1bayB1 TRP 28 HB3 0.09 0.08 -0.33 -0.04 3.23 3.03 1bayB1 TRP 28 HD1 0.06 0.11 -0.41 -0.04 7.22 6.94 1bayB1 TRP 28 HE1 0.07 -0.01 -0.17 -0.04 10.20 10.05 1bayB1 TRP 28 HE3 -0.01 -0.04 -0.58 -0.04 7.59 6.92 1bayB1 TRP 28 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.35 1bayB1 TRP 28 HZ3 -0.07 0.19 -0.21 -0.04 7.13 6.99 1bayB1 TRP 28 HH2 -0.15 0.02 -0.01 -0.04 7.19 7.00 1bayB1 LYS 29 H 0.25 0.66 0.33 -0.55 8.42 9.10 1bayB1 LYS 29 HA -0.02 0.12 0.81 -0.75 4.32 4.48 1bayB1 LYS 29 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 1bayB1 LYS 29 HB3 0.06 -0.07 0.12 -0.04 1.79 1.86 1bayB1 LYS 29 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.37 1bayB1 LYS 29 HG3 0.03 0.03 -0.08 -0.04 1.46 1.39 1bayB1 LYS 29 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1bayB1 LYS 29 HD3 -0.02 0.03 0.08 -0.04 1.68 1.72 1bayB1 LYS 29 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1bayB1 LYS 29 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1bayB1 GLU 30 H 0.03 0.22 0.14 -0.55 8.60 8.44 1bayB1 GLU 30 HA 0.22 0.19 0.96 -0.75 4.29 4.91 1bayB1 GLU 30 HB2 0.14 -0.01 -0.08 -0.04 2.09 2.10 1bayB1 GLU 30 HB3 0.08 -0.01 0.14 -0.04 1.99 2.16 1bayB1 GLU 30 HG2 0.18 0.00 -0.09 -0.04 2.34 2.39 1bayB1 GLU 30 HG3 0.17 0.05 -0.17 -0.04 2.34 2.35 1bayB1 GLU 31 H 0.11 0.85 0.33 -0.55 8.60 9.34 1bayB1 GLU 31 HA 0.05 0.13 0.96 -0.75 4.29 4.68 1bayB1 GLU 31 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 1bayB1 GLU 31 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 1bayB1 GLU 31 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 1bayB1 GLU 31 HG3 0.03 -0.05 -0.20 -0.04 2.34 2.09 1bayB1 VAL 32 H 0.05 0.15 0.10 -0.55 8.24 7.99 1bayB1 VAL 32 HA 0.06 0.37 0.77 -0.75 4.13 4.58 1bayB1 VAL 32 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 1bayB1 VAL 32 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.82 1bayB1 VAL 32 HG23 0.08 0.02 -0.13 -0.04 0.95 0.87 1bayB1 VAL 33 H 0.03 0.57 0.28 -0.55 8.24 8.56 1bayB1 VAL 33 HA 0.05 0.14 0.83 -0.75 4.13 4.39 1bayB1 VAL 33 HB -0.09 -0.02 -0.21 -0.04 2.12 1.76 1bayB1 VAL 33 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1bayB1 VAL 33 HG23 0.01 0.02 -0.26 -0.04 0.95 0.68 1bayB1 THR 34 H 0.09 0.11 0.13 -0.55 8.28 8.06 1bayB1 THR 34 HA 0.11 0.20 0.89 -0.75 4.39 4.84 1bayB1 THR 34 HB 0.03 0.02 -0.01 -0.04 4.32 4.32 1bayB1 THR 34 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1bayB1 ILE 35 H 0.10 0.24 0.04 -0.55 8.25 8.08 1bayB1 ILE 35 HA 0.17 0.12 0.18 -0.75 4.18 3.90 1bayB1 ILE 35 HB -0.02 0.26 -0.01 -0.04 1.89 2.07 1bayB1 ILE 35 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1bayB1 ILE 35 HG13 0.03 -0.02 0.05 -0.04 1.21 1.22 1bayB1 ILE 35 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1bayB1 ILE 35 HD13 -0.01 0.00 0.06 -0.04 0.88 0.89 1bayB1 GLN 51 HA 0.03 -0.03 0.21 -0.75 4.36 3.81 1bayB1 GLN 51 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 1bayB1 GLN 51 HB3 0.10 0.02 0.18 -0.04 2.02 2.28 1bayB1 GLN 51 HG2 0.15 -0.02 0.13 -0.04 2.40 2.62 1bayB1 GLN 51 HG3 0.09 0.02 0.14 -0.04 2.39 2.59 1bayB1 GLN 51 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 1bayB1 GLN 51 HE22 0.05 0.01 0.05 -0.04 7.69 7.76 1bayB1 LEU 52 H 0.14 0.14 0.15 -0.55 8.37 8.25 1bayB1 LEU 52 HA 0.12 0.19 0.71 -0.75 4.35 4.62 1bayB1 LEU 52 HB2 -0.18 -0.05 -0.01 -0.04 1.64 1.36 1bayB1 LEU 52 HB3 -0.00 0.02 0.10 -0.04 1.64 1.71 1bayB1 LEU 52 HG -0.05 -0.05 -0.66 -0.04 1.64 0.84 1bayB1 LEU 52 HD13 -0.77 -0.02 -0.26 -0.04 0.93 -0.16 1bayB1 LEU 52 HD23 0.03 0.11 -0.13 -0.04 0.89 0.86 1bayB1 PRO 53 HA 0.08 0.19 0.55 -0.51 4.44 4.75 1bayB1 PRO 53 HB2 -0.12 0.12 -0.04 -0.04 2.28 2.20 1bayB1 PRO 53 HB3 -0.46 -0.02 0.08 -0.04 2.02 1.58 1bayB1 PRO 53 HG2 -0.14 -0.04 -0.05 -0.04 2.03 1.77 1bayB1 PRO 53 HG3 -0.36 0.05 -0.01 -0.04 2.03 1.67 1bayB1 PRO 53 HD2 -0.04 -0.07 0.42 -0.04 3.68 3.95 1bayB1 PRO 53 HD3 -0.23 0.05 0.16 -0.04 3.65 3.59 1bayB1 LYS 54 H 0.01 0.48 0.40 -0.55 8.42 8.75 1bayB1 LYS 54 HA -0.37 0.33 0.99 -0.75 4.32 4.51 1bayB1 LYS 54 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1bayB1 LYS 54 HB3 -0.04 -0.10 0.18 -0.04 1.79 1.79 1bayB1 LYS 54 HG2 -0.22 -0.00 -0.18 -0.04 1.46 1.02 1bayB1 LYS 54 HG3 -0.68 0.06 0.05 -0.04 1.46 0.85 1bayB1 LYS 54 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1bayB1 LYS 54 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 1bayB1 LYS 54 HE2 -0.09 0.01 -0.12 -0.04 2.99 2.75 1bayB1 LYS 54 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 1bayB1 PHE 55 H -0.16 0.65 0.36 -0.55 8.34 8.64 1bayB1 PHE 55 HA -0.08 0.33 1.09 -0.75 4.62 5.21 1bayB1 PHE 55 HB2 -0.13 -0.04 -0.22 -0.04 3.15 2.72 1bayB1 PHE 55 HB3 -0.13 -0.08 -0.03 -0.04 3.06 2.78 1bayB1 PHE 55 HD2 -0.08 -0.03 -0.16 -0.04 7.28 6.97 1bayB1 PHE 55 HE2 -0.00 -0.03 -0.15 -0.04 7.38 7.16 1bayB1 PHE 55 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 1bayB1 GLU 56 H -0.62 0.51 0.37 -0.55 8.60 8.32 1bayB1 GLU 56 HA -0.23 0.40 1.10 -0.75 4.29 4.80 1bayB1 GLU 56 HB2 -0.21 -0.10 0.10 -0.04 2.09 1.85 1bayB1 GLU 56 HB3 -0.16 0.14 -0.03 -0.04 1.99 1.90 1bayB1 GLU 56 HG2 -0.13 0.05 -0.12 -0.04 2.34 2.10 1bayB1 GLU 56 HG3 -0.14 -0.09 -0.31 -0.04 2.34 1.76 1bayB1 ASP 57 H -0.16 0.75 0.05 -0.55 8.40 8.50 1bayB1 ASP 57 HA -0.20 0.16 0.71 -0.75 4.63 4.54 1bayB1 ASP 57 HB2 0.36 -0.03 -0.08 -0.04 2.71 2.92 1bayB1 ASP 57 HB3 0.09 -0.05 0.13 -0.04 2.70 2.83 1bayB1 GLY 58 H -0.19 0.55 -0.13 -0.55 8.43 8.11 1bayB1 GLY 58 HA2 -0.11 0.08 0.17 -0.51 4.01 3.64 1bayB1 GLY 58 HA3 -0.09 0.06 0.39 -0.51 4.01 3.86 1bayB1 ASP 59 H -0.05 0.14 0.23 -0.55 8.40 8.17 1bayB1 ASP 59 HA -0.04 0.10 0.42 -0.75 4.63 4.35 1bayB1 ASP 59 HB2 -0.03 0.01 0.09 -0.04 2.71 2.75 1bayB1 ASP 59 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.73 1bayB1 LEU 60 H -0.06 0.57 -0.26 -0.55 8.37 8.08 1bayB1 LEU 60 HA -0.05 0.11 0.84 -0.75 4.35 4.49 1bayB1 LEU 60 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.56 1bayB1 LEU 60 HB3 -0.07 0.05 0.13 -0.04 1.64 1.71 1bayB1 LEU 60 HG -0.15 0.00 -0.32 -0.04 1.64 1.13 1bayB1 LEU 60 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1bayB1 LEU 60 HD23 -0.37 -0.01 -0.05 -0.04 0.89 0.41 1bayB1 THR 61 H -0.05 0.19 0.20 -0.55 8.28 8.07 1bayB1 THR 61 HA -0.12 0.31 1.07 -0.75 4.39 4.90 1bayB1 THR 61 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 1bayB1 THR 61 HG23 -0.19 -0.01 -0.12 -0.04 1.22 0.86 1bayB1 LEU 62 H -0.15 0.75 0.41 -0.55 8.37 8.82 1bayB1 LEU 62 HA -0.06 0.18 0.99 -0.75 4.35 4.70 1bayB1 LEU 62 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 1bayB1 LEU 62 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 1bayB1 LEU 62 HG -0.08 -0.02 -0.45 -0.04 1.64 1.05 1bayB1 LEU 62 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.56 1bayB1 LEU 62 HD23 -0.06 0.05 -0.03 -0.04 0.89 0.82 1bayB1 TYR 63 H 0.08 0.26 0.25 -0.55 8.29 8.33 1bayB1 TYR 63 HA 0.01 0.41 0.79 -0.75 4.56 5.01 1bayB1 TYR 63 HB2 0.00 -0.07 -0.01 -0.04 3.06 2.95 1bayB1 TYR 63 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1bayB1 TYR 63 HD2 0.01 0.10 -0.07 -0.04 7.15 7.15 1bayB1 TYR 63 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1bayB1 GLN 64 H 0.13 0.29 0.01 -0.55 8.47 8.35 1bayB1 GLN 64 HA 0.05 0.05 0.40 -0.75 4.36 4.11 1bayB1 GLN 64 HB2 0.03 0.19 0.56 -0.04 2.15 2.88 1bayB1 GLN 64 HB3 0.02 -0.14 0.12 -0.04 2.02 1.98 1bayB1 GLN 64 HG2 0.09 0.00 -0.41 -0.04 2.40 2.05 1bayB1 GLN 64 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 1bayB1 GLN 64 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 1bayB1 GLN 64 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 1bayB1 SER 65 H -0.01 0.23 0.15 -0.55 8.46 8.28 1bayB1 SER 65 HA -0.12 0.11 0.30 -0.75 4.49 4.02 1bayB1 SER 65 HB2 -0.10 0.13 0.15 -0.04 3.95 4.08 1bayB1 SER 65 HB3 -0.09 0.07 0.21 -0.04 3.93 4.08 1bayB1 ASN 66 H -0.02 0.10 -0.23 -0.55 8.53 7.83 1bayB1 ASN 66 HA -0.04 0.09 0.58 -0.75 4.76 4.64 1bayB1 ASN 66 HB2 0.01 0.03 0.02 -0.04 2.88 2.90 1bayB1 ASN 66 HB3 0.01 0.02 -0.00 -0.04 2.79 2.78 1bayB1 ASN 66 HD21 0.03 0.05 -0.00 -0.04 7.03 7.07 1bayB1 ASN 66 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1bayB1 ALA 67 H -0.03 0.19 -0.12 -0.55 8.40 7.89 1bayB1 ALA 67 HA -0.04 0.03 0.46 -0.75 4.34 4.04 1bayB1 ALA 67 HB3 -0.01 0.09 0.18 -0.04 1.41 1.63 1bayB1 ILE 68 H -0.10 0.49 -0.27 -0.55 8.25 7.82 1bayB1 ILE 68 HA -0.15 0.05 0.28 -0.75 4.18 3.61 1bayB1 ILE 68 HB -0.27 0.10 0.01 -0.04 1.89 1.69 1bayB1 ILE 68 HG12 -0.12 -0.03 -0.22 -0.04 1.49 1.08 1bayB1 ILE 68 HG13 -0.10 0.15 -0.26 -0.04 1.21 0.96 1bayB1 ILE 68 HG23 -0.90 -0.01 -0.19 -0.04 0.93 -0.21 1bayB1 ILE 68 HD13 -0.11 -0.01 -0.46 -0.04 0.88 0.26 1bayB1 LEU 69 H -0.18 0.47 -0.10 -0.55 8.37 8.01 1bayB1 LEU 69 HA -0.23 0.04 0.38 -0.75 4.35 3.78 1bayB1 LEU 69 HB2 -0.09 0.04 0.18 -0.04 1.64 1.73 1bayB1 LEU 69 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.48 1bayB1 LEU 69 HG -0.13 0.15 0.05 -0.04 1.64 1.67 1bayB1 LEU 69 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 1bayB1 LEU 69 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 1bayB1 ARG 70 H -0.27 0.62 -0.19 -0.55 8.46 8.06 1bayB1 ARG 70 HA -0.94 -0.03 0.50 -0.75 4.34 3.11 1bayB1 ARG 70 HB2 -0.14 0.15 0.15 -0.04 1.90 2.02 1bayB1 ARG 70 HB3 -0.02 -0.03 0.00 -0.04 1.80 1.71 1bayB1 ARG 70 HG2 -0.88 -0.07 0.02 -0.04 1.67 0.69 1bayB1 ARG 70 HG3 -0.40 0.07 0.05 -0.04 1.67 1.34 1bayB1 ARG 70 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1bayB1 ARG 70 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 1bayB1 HIS 71 H -0.05 0.55 -0.20 -0.55 8.41 8.17 1bayB1 HIS 71 HA -0.04 0.01 0.45 -0.75 4.63 4.30 1bayB1 HIS 71 HB2 -0.04 0.01 0.07 -0.04 3.26 3.26 1bayB1 HIS 71 HB3 -0.11 0.13 0.13 -0.04 3.20 3.30 1bayB1 HIS 71 HD2 0.14 0.02 -0.17 -0.04 6.97 6.91 1bayB1 HIS 71 HE1 0.05 0.01 -0.03 -0.04 7.75 7.74 1bayB1 LEU 72 H -0.20 0.56 -0.17 -0.55 8.37 8.01 1bayB1 LEU 72 HA -0.29 0.06 0.44 -0.75 4.35 3.80 1bayB1 LEU 72 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 1bayB1 LEU 72 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.30 1bayB1 LEU 72 HG -0.39 0.16 -0.01 -0.04 1.64 1.36 1bayB1 LEU 72 HD13 -0.54 -0.02 -0.09 -0.04 0.93 0.24 1bayB1 LEU 72 HD23 -0.18 -0.00 -0.08 -0.04 0.89 0.60 1bayB1 GLY 73 H -0.23 0.38 -0.34 -0.55 8.43 7.69 1bayB1 GLY 73 HA2 0.00 -0.03 0.36 -0.51 4.01 3.84 1bayB1 GLY 73 HA3 -0.16 0.03 0.25 -0.51 4.01 3.62 1bayB1 ARG 74 H -0.01 0.58 -0.15 -0.55 8.46 8.33 1bayB1 ARG 74 HA 0.08 -0.00 0.45 -0.75 4.34 4.12 1bayB1 ARG 74 HB2 -0.02 0.11 0.19 -0.04 1.90 2.13 1bayB1 ARG 74 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 1bayB1 ARG 74 HG2 -0.12 -0.04 0.02 -0.04 1.67 1.48 1bayB1 ARG 74 HG3 0.06 0.04 0.03 -0.04 1.67 1.76 1bayB1 ARG 74 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 1bayB1 ARG 74 HD3 -0.14 -0.05 -0.02 -0.04 3.22 2.97 1bayB1 SER 75 H -0.19 0.54 -0.05 -0.55 8.46 8.21 1bayB1 SER 75 HA -0.04 0.09 0.52 -0.75 4.49 4.31 1bayB1 SER 75 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 1bayB1 SER 75 HB3 -0.16 -0.04 0.08 -0.04 3.93 3.77 1bayB1 LEU 76 H -0.07 0.37 -0.28 -0.55 8.37 7.84 1bayB1 LEU 76 HA -0.01 0.20 0.83 -0.75 4.35 4.62 1bayB1 LEU 76 HB2 -0.06 0.13 0.04 -0.04 1.64 1.71 1bayB1 LEU 76 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.65 1bayB1 LEU 76 HG -0.09 -0.05 -0.03 -0.04 1.64 1.43 1bayB1 LEU 76 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 1bayB1 LEU 76 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1bayB1 GLY 77 H 0.01 0.21 -0.41 -0.55 8.43 7.69 1bayB1 GLY 77 HA2 0.03 0.01 0.28 -0.51 4.01 3.83 1bayB1 GLY 77 HA3 0.01 0.08 0.44 -0.51 4.01 4.03 1bayB1 LEU 78 H 0.06 0.66 0.09 -0.55 8.37 8.64 1bayB1 LEU 78 HA 0.02 0.28 0.88 -0.75 4.35 4.77 1bayB1 LEU 78 HB2 0.08 -0.08 0.13 -0.04 1.64 1.72 1bayB1 LEU 78 HB3 0.06 -0.20 0.09 -0.04 1.64 1.55 1bayB1 LEU 78 HG 0.01 0.08 -0.54 -0.04 1.64 1.15 1bayB1 LEU 78 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 1bayB1 LEU 78 HD23 0.02 0.03 -0.20 -0.04 0.89 0.70 1bayB1 TYR 79 H 0.16 0.29 -0.20 -0.55 8.29 7.99 1bayB1 TYR 79 HA 0.21 0.07 0.87 -0.75 4.56 4.96 1bayB1 TYR 79 HB2 0.03 0.09 -0.32 -0.04 3.06 2.81 1bayB1 TYR 79 HB3 0.04 0.07 0.04 -0.04 2.98 3.09 1bayB1 TYR 79 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1bayB1 TYR 79 HE2 -0.05 0.04 0.04 -0.04 6.85 6.85 1bayB1 GLY 80 H 0.08 0.15 -0.13 -0.55 8.43 7.98 1bayB1 GLY 80 HA2 0.05 0.04 0.27 -0.51 4.01 3.86 1bayB1 GLY 80 HA3 0.10 -0.01 0.38 -0.51 4.01 3.97 1bayB1 LYS 81 H 0.04 -0.02 0.16 -0.55 8.42 8.05 1bayB1 LYS 81 HA 0.02 0.34 0.95 -0.75 4.32 4.88 1bayB1 LYS 81 HB2 0.01 0.07 0.14 -0.04 1.87 2.06 1bayB1 LYS 81 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 1bayB1 LYS 81 HG2 0.02 -0.12 0.05 -0.04 1.46 1.38 1bayB1 LYS 81 HG3 0.02 -0.01 -0.18 -0.04 1.46 1.24 1bayB1 LYS 81 HD2 0.01 0.07 0.01 -0.04 1.69 1.74 1bayB1 LYS 81 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1bayB1 LYS 81 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1bayB1 LYS 81 HE3 0.01 0.05 -0.00 -0.04 2.99 3.02 1bayB1 ASN 82 H 0.04 0.05 0.13 -0.55 8.53 8.20 1bayB1 ASN 82 HA 0.01 0.26 0.50 -0.75 4.76 4.77 1bayB1 ASN 82 HB2 0.01 -0.09 0.22 -0.04 2.88 2.98 1bayB1 ASN 82 HB3 0.01 0.28 -0.03 -0.04 2.79 3.00 1bayB1 ASN 82 HD21 0.02 0.03 -0.03 -0.04 7.03 7.00 1bayB1 ASN 82 HD22 0.01 0.15 -0.06 -0.04 7.74 7.80 1bayB1 GLN 83 H 0.01 0.24 0.17 -0.55 8.47 8.34 1bayB1 GLN 83 HA 0.00 0.15 0.43 -0.75 4.36 4.19 1bayB1 GLN 83 HB2 0.00 -0.02 0.18 -0.04 2.15 2.28 1bayB1 GLN 83 HB3 0.01 0.05 -0.09 -0.04 2.02 1.95 1bayB1 GLN 83 HG2 -0.01 0.03 0.05 -0.04 2.40 2.44 1bayB1 GLN 83 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 1bayB1 GLN 83 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 1bayB1 GLN 83 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1bayB1 ARG 84 H 0.02 0.12 -0.05 -0.55 8.46 8.00 1bayB1 ARG 84 HA 0.02 0.14 0.47 -0.75 4.34 4.22 1bayB1 ARG 84 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 1bayB1 ARG 84 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 1bayB1 ARG 84 HG2 0.02 -0.02 -0.28 -0.04 1.67 1.35 1bayB1 ARG 84 HG3 0.01 0.03 0.02 -0.04 1.67 1.70 1bayB1 ARG 84 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1bayB1 ARG 84 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1bayB1 GLU 85 H 0.03 0.06 -0.24 -0.55 8.60 7.90 1bayB1 GLU 85 HA 0.04 0.10 0.41 -0.75 4.29 4.08 1bayB1 GLU 85 HB2 0.05 -0.07 0.14 -0.04 2.09 2.17 1bayB1 GLU 85 HB3 0.05 0.06 -0.02 -0.04 1.99 2.03 1bayB1 GLU 85 HG2 0.03 0.07 -0.02 -0.04 2.34 2.38 1bayB1 GLU 85 HG3 0.03 -0.02 0.03 -0.04 2.34 2.33 1bayB1 ALA 86 H 0.08 0.47 -0.12 -0.55 8.40 8.27 1bayB1 ALA 86 HA 0.35 0.07 0.39 -0.75 4.34 4.39 1bayB1 ALA 86 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 1bayB1 ALA 87 H 0.07 0.52 -0.20 -0.55 8.40 8.23 1bayB1 ALA 87 HA 0.09 0.02 0.34 -0.75 4.34 4.04 1bayB1 ALA 87 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 1bayB1 GLN 88 H 0.05 0.55 -0.08 -0.55 8.47 8.44 1bayB1 GLN 88 HA 0.02 0.04 0.47 -0.75 4.36 4.14 1bayB1 GLN 88 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1bayB1 GLN 88 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 1bayB1 GLN 88 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1bayB1 GLN 88 HG3 0.02 0.30 0.14 -0.04 2.39 2.81 1bayB1 GLN 88 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1bayB1 GLN 88 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1bayB1 MET 89 H 0.06 0.67 -0.18 -0.55 8.47 8.47 1bayB1 MET 89 HA -0.10 -0.04 0.35 -0.75 4.52 3.97 1bayB1 MET 89 HB2 0.12 0.21 0.15 -0.04 2.15 2.60 1bayB1 MET 89 HB3 -0.29 -0.12 0.01 -0.04 2.03 1.58 1bayB1 MET 89 HG2 -0.17 -0.13 -0.00 -0.04 2.63 2.29 1bayB1 MET 89 HG3 -0.01 0.11 0.02 -0.04 2.56 2.63 1bayB1 MET 89 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.90 1bayB1 ASP 90 H 0.15 0.56 -0.19 -0.55 8.40 8.37 1bayB1 ASP 90 HA 0.20 -0.03 0.40 -0.75 4.63 4.44 1bayB1 ASP 90 HB2 0.13 0.18 0.18 -0.04 2.71 3.16 1bayB1 ASP 90 HB3 0.12 -0.04 -0.01 -0.04 2.70 2.73 1bayB1 MET 91 H 0.06 0.45 -0.25 -0.55 8.47 8.18 1bayB1 MET 91 HA 0.04 -0.00 0.36 -0.75 4.52 4.16 1bayB1 MET 91 HB2 0.03 0.09 0.17 -0.04 2.15 2.40 1bayB1 MET 91 HB3 0.02 0.12 0.20 -0.04 2.03 2.32 1bayB1 MET 91 HG2 0.00 -0.03 -0.07 -0.04 2.63 2.50 1bayB1 MET 91 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 1bayB1 MET 91 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1bayB1 VAL 92 H 0.01 0.62 -0.04 -0.55 8.24 8.29 1bayB1 VAL 92 HA 0.11 0.03 0.36 -0.75 4.13 3.87 1bayB1 VAL 92 HB -0.07 0.06 0.15 -0.04 2.12 2.22 1bayB1 VAL 92 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1bayB1 VAL 92 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 1bayB1 ASN 93 H -0.02 0.64 -0.08 -0.55 8.53 8.52 1bayB1 ASN 93 HA -0.01 -0.03 0.34 -0.75 4.76 4.31 1bayB1 ASN 93 HB2 -0.03 0.05 0.12 -0.04 2.88 2.98 1bayB1 ASN 93 HB3 0.14 0.09 0.08 -0.04 2.79 3.06 1bayB1 ASN 93 HD21 0.13 -0.05 -0.04 -0.04 7.03 7.02 1bayB1 ASN 93 HD22 0.15 0.05 -0.10 -0.04 7.74 7.80 1bayB1 ASP 94 H 0.07 0.69 -0.13 -0.55 8.40 8.48 1bayB1 ASP 94 HA 0.06 -0.04 0.39 -0.75 4.63 4.29 1bayB1 ASP 94 HB2 0.05 0.18 0.20 -0.04 2.71 3.10 1bayB1 ASP 94 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 1bayB1 GLY 95 H 0.08 0.57 -0.15 -0.55 8.43 8.39 1bayB1 GLY 95 HA2 0.08 -0.00 0.43 -0.51 4.01 4.00 1bayB1 GLY 95 HA3 0.12 0.08 0.34 -0.51 4.01 4.04 1bayB1 VAL 96 H 0.13 0.64 -0.03 -0.55 8.24 8.42 1bayB1 VAL 96 HA 0.07 0.01 0.37 -0.75 4.13 3.83 1bayB1 VAL 96 HB 0.00 0.12 0.17 -0.04 2.12 2.37 1bayB1 VAL 96 HG13 -0.05 -0.04 -0.25 -0.04 0.97 0.60 1bayB1 VAL 96 HG23 -0.20 0.03 -0.02 -0.04 0.95 0.72 1bayB1 GLU 97 H 0.06 0.69 -0.14 -0.55 8.60 8.66 1bayB1 GLU 97 HA 0.06 -0.03 0.44 -0.75 4.29 4.00 1bayB1 GLU 97 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 1bayB1 GLU 97 HB3 0.06 0.16 0.16 -0.04 1.99 2.34 1bayB1 GLU 97 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 1bayB1 GLU 97 HG3 0.06 0.03 -0.16 -0.04 2.34 2.23 1bayB1 ASP 98 H 0.08 0.52 -0.20 -0.55 8.40 8.25 1bayB1 ASP 98 HA 0.07 -0.00 0.44 -0.75 4.63 4.39 1bayB1 ASP 98 HB2 0.08 0.18 0.23 -0.04 2.71 3.15 1bayB1 ASP 98 HB3 0.07 -0.05 0.02 -0.04 2.70 2.71 1bayB1 LEU 99 H 0.10 0.51 -0.06 -0.55 8.37 8.37 1bayB1 LEU 99 HA 0.03 0.04 0.50 -0.75 4.35 4.16 1bayB1 LEU 99 HB2 0.07 0.04 0.10 -0.04 1.64 1.82 1bayB1 LEU 99 HB3 0.08 0.12 0.13 -0.04 1.64 1.93 1bayB1 LEU 99 HG 0.09 -0.02 -0.12 -0.04 1.64 1.55 1bayB1 LEU 99 HD13 -0.24 -0.02 0.05 -0.04 0.93 0.67 1bayB1 LEU 99 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.68 1bayB1 ARG 100 H 0.10 0.49 -0.18 -0.55 8.46 8.31 1bayB1 ARG 100 HA 0.17 0.01 0.35 -0.75 4.34 4.12 1bayB1 ARG 100 HB2 0.06 0.08 0.09 -0.04 1.90 2.10 1bayB1 ARG 100 HB3 0.09 0.08 0.12 -0.04 1.80 2.05 1bayB1 ARG 100 HG2 0.15 -0.05 -0.13 -0.04 1.67 1.60 1bayB1 ARG 100 HG3 0.07 -0.01 0.02 -0.04 1.67 1.70 1bayB1 ARG 100 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.19 1bayB1 ARG 100 HD3 0.08 -0.04 -0.08 -0.04 3.22 3.15 1bayB1 GLY 101 H 0.12 0.57 -0.22 -0.55 8.43 8.35 1bayB1 GLY 101 HA2 0.12 -0.02 0.45 -0.51 4.01 4.05 1bayB1 GLY 101 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 1bayB1 LYS 102 H 0.15 0.42 -0.23 -0.55 8.42 8.21 1bayB1 LYS 102 HA 0.14 0.01 0.42 -0.75 4.32 4.14 1bayB1 LYS 102 HB2 0.21 0.15 0.20 -0.04 1.87 2.39 1bayB1 LYS 102 HB3 0.27 -0.05 0.00 -0.04 1.79 1.98 1bayB1 LYS 102 HG2 0.09 -0.06 0.03 -0.04 1.46 1.48 1bayB1 LYS 102 HG3 0.08 0.20 0.10 -0.04 1.46 1.80 1bayB1 LYS 102 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.49 1bayB1 LYS 102 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1bayB1 LYS 102 HE2 0.06 0.02 -0.11 -0.04 2.99 2.91 1bayB1 LYS 102 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.04 1bayB1 TYR 103 H 0.37 0.65 -0.08 -0.55 8.29 8.68 1bayB1 TYR 103 HA -0.20 -0.01 0.33 -0.75 4.56 3.92 1bayB1 TYR 103 HB2 0.23 0.03 0.08 -0.04 3.06 3.35 1bayB1 TYR 103 HB3 0.12 0.13 0.19 -0.04 2.98 3.37 1bayB1 TYR 103 HD2 -0.17 0.04 -0.09 -0.04 7.15 6.89 1bayB1 TYR 103 HE2 -0.13 0.00 -0.07 -0.04 6.85 6.60 1bayB1 VAL 104 H 0.26 0.62 -0.17 -0.55 8.24 8.41 1bayB1 VAL 104 HA 0.12 -0.04 0.36 -0.75 4.13 3.81 1bayB1 VAL 104 HB 0.16 0.14 0.16 -0.04 2.12 2.53 1bayB1 VAL 104 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.97 1bayB1 VAL 104 HG23 0.29 0.04 0.05 -0.04 0.95 1.29 1bayB1 THR 105 H 0.09 0.50 -0.24 -0.55 8.28 8.08 1bayB1 THR 105 HA 0.08 -0.02 0.29 -0.75 4.39 3.98 1bayB1 THR 105 HB 0.08 0.21 0.16 -0.04 4.32 4.72 1bayB1 THR 105 HG23 0.05 -0.03 -0.11 -0.04 1.22 1.08 1bayB1 LEU 106 H -0.05 0.55 -0.22 -0.55 8.37 8.11 1bayB1 LEU 106 HA -0.04 -0.03 0.28 -0.75 4.35 3.80 1bayB1 LEU 106 HB2 -0.19 -0.00 0.02 -0.04 1.64 1.43 1bayB1 LEU 106 HB3 -0.41 0.16 0.18 -0.04 1.64 1.54 1bayB1 LEU 106 HG -0.18 -0.02 -0.34 -0.04 1.64 1.06 1bayB1 LEU 106 HD13 -0.14 0.02 -0.26 -0.04 0.93 0.51 1bayB1 LEU 106 HD23 -0.61 0.00 -0.03 -0.04 0.89 0.21 1bayB1 ILE 107 H -0.34 0.60 0.00 -0.55 8.25 7.97 1bayB1 ILE 107 HA -0.10 -0.04 0.22 -0.75 4.18 3.50 1bayB1 ILE 107 HB -0.40 0.09 0.15 -0.04 1.89 1.69 1bayB1 ILE 107 HG12 -1.04 0.23 0.06 -0.04 1.49 0.70 1bayB1 ILE 107 HG13 -1.07 -0.06 -0.07 -0.04 1.21 -0.04 1bayB1 ILE 107 HG23 -0.70 -0.03 -0.19 -0.04 0.93 -0.04 1bayB1 ILE 107 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.38 1bayB1 TYR 108 H 0.07 0.70 -0.10 -0.55 8.29 8.41 1bayB1 TYR 108 HA -0.06 0.10 0.69 -0.75 4.56 4.53 1bayB1 TYR 108 HB2 -0.03 0.10 0.04 -0.04 3.06 3.12 1bayB1 TYR 108 HB3 -0.04 -0.03 0.08 -0.04 2.98 2.95 1bayB1 TYR 108 HD2 -0.05 0.16 0.06 -0.04 7.15 7.27 1bayB1 TYR 108 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 1bayB1 THR 109 H 0.05 0.52 -0.04 -0.55 8.28 8.26 1bayB1 THR 109 HA 0.05 0.24 1.21 -0.75 4.39 5.13 1bayB1 THR 109 HB 0.03 -0.08 0.12 -0.04 4.32 4.36 1bayB1 THR 109 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 1bayB1 ASN 110 H 0.03 0.65 0.21 -0.55 8.53 8.87 1bayB1 ASN 110 HA 0.02 0.07 0.62 -0.75 4.76 4.72 1bayB1 ASN 110 HB2 0.02 0.14 -0.20 -0.04 2.88 2.79 1bayB1 ASN 110 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1bayB1 ASN 110 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1bayB1 ASN 110 HD22 0.02 0.07 0.01 -0.04 7.74 7.81 1bayB1 TYR 111 H 0.10 0.22 0.02 -0.55 8.29 8.08 1bayB1 TYR 111 HA -0.11 0.05 0.24 -0.75 4.56 3.99 1bayB1 TYR 111 HB2 -0.14 0.28 0.09 -0.04 3.06 3.24 1bayB1 TYR 111 HB3 -0.09 -0.07 0.11 -0.04 2.98 2.89 1bayB1 TYR 111 HD2 -0.15 -0.05 -0.16 -0.04 7.15 6.75 1bayB1 TYR 111 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.68 1bayB1 GLU 112 H 0.09 0.10 -0.04 -0.55 8.60 8.21 1bayB1 GLU 112 HA -0.04 0.12 0.41 -0.75 4.29 4.03 1bayB1 GLU 112 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 1bayB1 GLU 112 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 1bayB1 GLU 112 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 1bayB1 GLU 112 HG3 0.09 0.05 0.04 -0.04 2.34 2.48 1bayB1 ASN 113 H -0.02 0.04 -0.12 -0.55 8.53 7.89 1bayB1 ASN 113 HA -0.03 0.13 0.57 -0.75 4.76 4.68 1bayB1 ASN 113 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.93 1bayB1 ASN 113 HB3 -0.00 0.03 -0.00 -0.04 2.79 2.77 1bayB1 ASN 113 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1bayB1 ASN 113 HD22 -0.01 0.02 0.04 -0.04 7.74 7.76 1bayB1 GLY 114 H -0.03 0.28 -0.02 -0.55 8.43 8.11 1bayB1 GLY 114 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 1bayB1 GLY 114 HA3 -0.01 0.11 0.34 -0.51 4.01 3.94 1bayB1 LYS 115 H -0.19 0.40 -0.42 -0.55 8.42 7.67 1bayB1 LYS 115 HA -0.16 -0.04 0.32 -0.75 4.32 3.69 1bayB1 LYS 115 HB2 -0.65 0.32 0.20 -0.04 1.87 1.71 1bayB1 LYS 115 HB3 -0.25 -0.00 0.13 -0.04 1.79 1.63 1bayB1 LYS 115 HG2 -0.11 -0.04 -0.16 -0.04 1.46 1.10 1bayB1 LYS 115 HG3 -0.24 -0.07 0.06 -0.04 1.46 1.18 1bayB1 LYS 115 HD2 -0.70 -0.01 0.03 -0.04 1.69 0.97 1bayB1 LYS 115 HD3 -0.22 -0.02 0.03 -0.04 1.68 1.43 1bayB1 LYS 115 HE2 -0.03 -0.04 0.05 -0.04 2.99 2.93 1bayB1 LYS 115 HE3 -0.04 -0.00 0.08 -0.04 2.99 2.98 1bayB1 ASN 116 H -0.05 0.28 -0.13 -0.55 8.53 8.08 1bayB1 ASN 116 HA 0.01 0.05 0.35 -0.75 4.76 4.41 1bayB1 ASN 116 HB2 -0.01 0.05 0.15 -0.04 2.88 3.03 1bayB1 ASN 116 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1bayB1 ASN 116 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1bayB1 ASN 116 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1bayB1 ASP 117 H 0.02 0.19 -0.14 -0.55 8.40 7.93 1bayB1 ASP 117 HA 0.04 0.01 0.35 -0.75 4.63 4.27 1bayB1 ASP 117 HB2 0.05 0.11 0.12 -0.04 2.71 2.95 1bayB1 ASP 117 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.68 1bayB1 TYR 118 H 0.16 0.58 -0.14 -0.55 8.29 8.34 1bayB1 TYR 118 HA 0.05 -0.02 0.41 -0.75 4.56 4.25 1bayB1 TYR 118 HB2 0.00 0.01 0.05 -0.04 3.06 3.08 1bayB1 TYR 118 HB3 0.00 0.16 0.16 -0.04 2.98 3.25 1bayB1 TYR 118 HD2 0.07 0.04 -0.19 -0.04 7.15 7.02 1bayB1 TYR 118 HE2 0.24 -0.04 -0.17 -0.04 6.85 6.84 1bayB1 VAL 119 H 0.19 0.63 0.01 -0.55 8.24 8.52 1bayB1 VAL 119 HA 0.21 -0.02 0.38 -0.75 4.13 3.95 1bayB1 VAL 119 HB 0.08 0.09 0.12 -0.04 2.12 2.38 1bayB1 VAL 119 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 1bayB1 VAL 119 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 1bayB1 LYS 120 H 0.06 0.42 -0.18 -0.55 8.42 8.17 1bayB1 LYS 120 HA 0.04 0.06 0.56 -0.75 4.32 4.23 1bayB1 LYS 120 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1bayB1 LYS 120 HB3 0.03 0.00 0.10 -0.04 1.79 1.88 1bayB1 LYS 120 HG2 0.04 0.19 0.20 -0.04 1.46 1.84 1bayB1 LYS 120 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.38 1bayB1 LYS 120 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1bayB1 LYS 120 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1bayB1 LYS 120 HE2 0.03 -0.06 0.07 -0.04 2.99 2.98 1bayB1 LYS 120 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1bayB1 ALA 121 H 0.02 0.44 -0.14 -0.55 8.40 8.18 1bayB1 ALA 121 HA 0.01 0.02 0.51 -0.75 4.34 4.12 1bayB1 ALA 121 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 1bayB1 LEU 122 H -0.00 0.38 -0.26 -0.55 8.37 7.94 1bayB1 LEU 122 HA 0.05 -0.06 0.34 -0.75 4.35 3.92 1bayB1 LEU 122 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 1bayB1 LEU 122 HB3 0.10 0.25 0.16 -0.04 1.64 2.11 1bayB1 LEU 122 HG 0.08 -0.05 -0.17 -0.04 1.64 1.46 1bayB1 LEU 122 HD13 -0.11 -0.04 -0.00 -0.04 0.93 0.74 1bayB1 LEU 122 HD23 0.32 -0.00 -0.01 -0.04 0.89 1.15 1bayB1 PRO 123 HA 0.27 -0.02 0.39 -0.51 4.44 4.57 1bayB1 PRO 123 HB2 0.14 -0.01 0.03 -0.04 2.28 2.40 1bayB1 PRO 123 HB3 0.18 0.03 0.13 -0.04 2.02 2.33 1bayB1 PRO 123 HG2 0.05 0.04 0.02 -0.04 2.03 2.11 1bayB1 PRO 123 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1bayB1 PRO 123 HD2 0.07 0.13 -0.53 -0.04 3.68 3.31 1bayB1 PRO 123 HD3 0.11 0.15 0.13 -0.04 3.65 4.00 1bayB1 GLY 124 H 0.01 0.47 -0.42 -0.55 8.43 7.95 1bayB1 GLY 124 HA2 -0.05 -0.01 0.42 -0.51 4.01 3.86 1bayB1 GLY 124 HA3 -0.17 0.07 0.33 -0.51 4.01 3.73 1bayB1 HIS 125 H 0.04 0.67 -0.10 -0.55 8.41 8.47 1bayB1 HIS 125 HA -0.11 0.10 0.70 -0.75 4.63 4.56 1bayB1 HIS 125 HB2 -0.08 0.12 0.11 -0.04 3.26 3.37 1bayB1 HIS 125 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.09 1bayB1 HIS 125 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1bayB1 HIS 125 HE1 -0.12 -0.03 -0.12 -0.04 7.75 7.43 1bayB1 LEU 126 H -0.03 0.33 -0.05 -0.55 8.37 8.08 1bayB1 LEU 126 HA 0.11 0.06 0.58 -0.75 4.35 4.35 1bayB1 LEU 126 HB2 -0.37 0.11 0.11 -0.04 1.64 1.45 1bayB1 LEU 126 HB3 -1.00 -0.07 -0.04 -0.04 1.64 0.50 1bayB1 LEU 126 HG -0.18 -0.06 -0.04 -0.04 1.64 1.32 1bayB1 LEU 126 HD13 -0.08 0.04 -0.14 -0.04 0.93 0.70 1bayB1 LEU 126 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 1bayB1 LYS 127 H -0.10 0.46 -0.09 -0.55 8.42 8.14 1bayB1 LYS 127 HA 0.06 -0.04 0.31 -0.75 4.32 3.90 1bayB1 LYS 127 HB2 0.14 0.14 0.15 -0.04 1.87 2.26 1bayB1 LYS 127 HB3 -0.04 0.13 0.07 -0.04 1.79 1.91 1bayB1 LYS 127 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 1bayB1 LYS 127 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 1bayB1 LYS 127 HD2 0.26 -0.10 0.08 -0.04 1.69 1.89 1bayB1 LYS 127 HD3 0.22 0.06 0.04 -0.04 1.68 1.96 1bayB1 LYS 127 HE2 0.03 0.02 -0.00 -0.04 2.99 3.01 1bayB1 LYS 127 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 1bayB1 PRO 128 HA -0.17 0.01 0.38 -0.51 4.44 4.15 1bayB1 PRO 128 HB2 -0.76 0.06 0.01 -0.04 2.28 1.55 1bayB1 PRO 128 HB3 -0.32 -0.02 0.06 -0.04 2.02 1.70 1bayB1 PRO 128 HG2 -0.28 0.10 0.06 -0.04 2.03 1.87 1bayB1 PRO 128 HG3 -0.19 -0.00 0.05 -0.04 2.03 1.84 1bayB1 PRO 128 HD2 -0.30 0.33 -0.74 -0.04 3.68 2.93 1bayB1 PRO 128 HD3 -0.16 0.19 -0.09 -0.04 3.65 3.55 1bayB1 PHE 129 H -0.44 0.50 -0.18 -0.55 8.34 7.66 1bayB1 PHE 129 HA -0.13 0.02 0.49 -0.75 4.62 4.25 1bayB1 PHE 129 HB2 -0.23 0.13 0.10 -0.04 3.15 3.12 1bayB1 PHE 129 HB3 -0.21 -0.07 0.02 -0.04 3.06 2.77 1bayB1 PHE 129 HD2 -0.16 -0.02 0.06 -0.04 7.28 7.13 1bayB1 PHE 129 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.23 1bayB1 PHE 129 HZ -0.05 -0.03 -0.22 -0.04 7.32 6.98 1bayB1 GLU 130 H -0.08 0.45 -0.13 -0.55 8.60 8.29 1bayB1 GLU 130 HA -0.01 -0.05 0.40 -0.75 4.29 3.87 1bayB1 GLU 130 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1bayB1 GLU 130 HB3 0.08 0.22 0.17 -0.04 1.99 2.42 1bayB1 GLU 130 HG2 0.29 0.09 0.03 -0.04 2.34 2.71 1bayB1 GLU 130 HG3 0.09 0.01 -0.11 -0.04 2.34 2.29 1bayB1 THR 131 H -0.04 0.62 -0.10 -0.55 8.28 8.21 1bayB1 THR 131 HA -0.01 -0.00 0.35 -0.75 4.39 3.97 1bayB1 THR 131 HB -0.07 0.16 0.17 -0.04 4.32 4.55 1bayB1 THR 131 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1bayB1 LEU 132 H -0.05 0.55 -0.09 -0.55 8.37 8.23 1bayB1 LEU 132 HA -0.03 -0.03 0.35 -0.75 4.35 3.88 1bayB1 LEU 132 HB2 -0.02 0.07 0.21 -0.04 1.64 1.87 1bayB1 LEU 132 HB3 -0.03 0.07 -0.01 -0.04 1.64 1.63 1bayB1 LEU 132 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 1bayB1 LEU 132 HD13 -0.06 0.04 0.02 -0.04 0.93 0.89 1bayB1 LEU 132 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1bayB1 LEU 133 H -0.05 0.50 -0.26 -0.55 8.37 8.01 1bayB1 LEU 133 HA -0.07 0.08 0.39 -0.75 4.35 4.01 1bayB1 LEU 133 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 1bayB1 LEU 133 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1bayB1 LEU 133 HG -0.23 0.08 -0.01 -0.04 1.64 1.44 1bayB1 LEU 133 HD13 -0.26 -0.02 -0.22 -0.04 0.93 0.39 1bayB1 LEU 133 HD23 -0.29 0.00 -0.18 -0.04 0.89 0.38 1bayB1 SER 134 H -0.02 0.59 -0.08 -0.55 8.46 8.40 1bayB1 SER 134 HA -0.01 -0.03 0.20 -0.75 4.49 3.90 1bayB1 SER 134 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.86 1bayB1 SER 134 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1bayB1 GLN 135 H -0.02 0.51 -0.30 -0.55 8.47 8.11 1bayB1 GLN 135 HA -0.01 0.00 0.41 -0.75 4.36 4.01 1bayB1 GLN 135 HB2 -0.02 0.16 0.10 -0.04 2.15 2.36 1bayB1 GLN 135 HB3 -0.01 -0.11 0.11 -0.04 2.02 1.97 1bayB1 GLN 135 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.29 1bayB1 GLN 135 HG3 -0.02 0.18 0.00 -0.04 2.39 2.52 1bayB1 GLN 135 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1bayB1 GLN 135 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1bayB1 ASN 136 H -0.02 0.56 -0.47 -0.55 8.53 8.06 1bayB1 ASN 136 HA -0.00 0.09 1.06 -0.75 4.76 5.15 1bayB1 ASN 136 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.81 1bayB1 ASN 136 HB3 -0.01 0.16 0.19 -0.04 2.79 3.08 1bayB1 ASN 136 HD21 0.06 0.24 -0.07 -0.04 7.03 7.22 1bayB1 ASN 136 HD22 0.02 0.49 -0.12 -0.04 7.74 8.09 1bayB1 GLN 137 H -0.00 0.21 0.05 -0.55 8.47 8.19 1bayB1 GLN 137 HA -0.00 0.04 0.30 -0.75 4.36 3.95 1bayB1 GLN 137 HB2 -0.01 0.07 -0.18 -0.04 2.15 2.00 1bayB1 GLN 137 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1bayB1 GLN 137 HG2 0.01 0.03 0.02 -0.04 2.40 2.41 1bayB1 GLN 137 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.24 1bayB1 GLN 137 HE21 0.05 -0.03 -0.17 -0.04 6.97 6.79 1bayB1 GLN 137 HE22 0.03 -0.03 -0.21 -0.04 7.69 7.44 1bayB1 GLY 138 H -0.01 0.22 -0.31 -0.55 8.43 7.78 1bayB1 GLY 138 HA2 -0.01 0.11 0.30 -0.51 4.01 3.90 1bayB1 GLY 138 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1bayB1 GLY 139 H -0.02 0.49 -0.32 -0.55 8.43 8.04 1bayB1 GLY 139 HA2 -0.03 0.06 0.21 -0.51 4.01 3.73 1bayB1 GLY 139 HA3 -0.02 -0.11 0.15 -0.51 4.01 3.52 1bayB1 LYS 140 H -0.03 0.32 -0.39 -0.55 8.42 7.77 1bayB1 LYS 140 HA -0.05 0.15 0.72 -0.75 4.32 4.39 1bayB1 LYS 140 HB2 -0.03 0.08 0.05 -0.04 1.87 1.93 1bayB1 LYS 140 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.72 1bayB1 LYS 140 HG2 -0.02 0.16 -0.11 -0.04 1.46 1.46 1bayB1 LYS 140 HG3 -0.02 -0.10 0.00 -0.04 1.46 1.30 1bayB1 LYS 140 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 1bayB1 LYS 140 HD3 -0.02 0.08 -0.09 -0.04 1.68 1.61 1bayB1 LYS 140 HE2 -0.01 0.11 -0.03 -0.04 2.99 3.02 1bayB1 LYS 140 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.85 1bayB1 ALA 141 H -0.07 0.09 -0.25 -0.55 8.40 7.63 1bayB1 ALA 141 HA -0.32 0.22 0.86 -0.75 4.34 4.34 1bayB1 ALA 141 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1bayB1 PHE 142 H 0.11 0.29 -0.01 -0.55 8.34 8.17 1bayB1 PHE 142 HA 0.17 0.22 0.74 -0.75 4.62 5.00 1bayB1 PHE 142 HB2 -0.01 0.15 -0.33 -0.04 3.15 2.92 1bayB1 PHE 142 HB3 -0.01 -0.23 -0.00 -0.04 3.06 2.78 1bayB1 PHE 142 HD2 -0.05 -0.04 -0.36 -0.04 7.28 6.79 1bayB1 PHE 142 HE2 -0.08 0.08 -0.09 -0.04 7.38 7.26 1bayB1 PHE 142 HZ -0.05 0.04 -0.06 -0.04 7.32 7.21 1bayB1 ILE 143 H 0.23 0.05 0.04 -0.55 8.25 8.02 1bayB1 ILE 143 HA -0.11 0.15 0.36 -0.75 4.18 3.83 1bayB1 ILE 143 HB -0.15 0.02 0.05 -0.04 1.89 1.77 1bayB1 ILE 143 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.26 1bayB1 ILE 143 HG13 -0.05 0.00 -0.14 -0.04 1.21 0.98 1bayB1 ILE 143 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.72 1bayB1 ILE 143 HD13 -0.15 0.02 0.00 -0.04 0.88 0.72 1bayB1 VAL 144 H 0.03 0.12 -0.19 -0.55 8.24 7.66 1bayB1 VAL 144 HA 0.01 0.23 0.77 -0.75 4.13 4.39 1bayB1 VAL 144 HB -0.04 -0.07 0.03 -0.04 2.12 2.00 1bayB1 VAL 144 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1bayB1 VAL 144 HG23 -0.03 -0.00 -0.31 -0.04 0.95 0.56 1bayB1 GLY 145 H 0.03 0.18 0.02 -0.55 8.43 8.12 1bayB1 GLY 145 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1bayB1 GLY 145 HA3 0.04 0.05 0.50 -0.51 4.01 4.09 1bayB1 ASP 146 H 0.05 0.08 0.16 -0.55 8.40 8.14 1bayB1 ASP 146 HA 0.17 0.19 0.78 -0.75 4.63 5.01 1bayB1 ASP 146 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1bayB1 ASP 146 HB3 0.06 -0.01 0.03 -0.04 2.70 2.74 1bayB1 GLN 147 H 0.01 0.05 -0.02 -0.55 8.47 7.97 1bayB1 GLN 147 HA -0.22 0.23 0.88 -0.75 4.36 4.49 1bayB1 GLN 147 HB2 -0.08 -0.13 0.04 -0.04 2.15 1.95 1bayB1 GLN 147 HB3 -0.16 0.17 0.08 -0.04 2.02 2.06 1bayB1 GLN 147 HG2 -0.04 0.09 0.02 -0.04 2.40 2.44 1bayB1 GLN 147 HG3 -0.00 -0.13 -0.27 -0.04 2.39 1.95 1bayB1 GLN 147 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 1bayB1 GLN 147 HE22 -0.07 0.06 0.05 -0.04 7.69 7.70 1bayB1 ILE 148 H -0.84 0.17 0.12 -0.55 8.25 7.14 1bayB1 ILE 148 HA -0.94 -0.02 0.47 -0.75 4.18 2.94 1bayB1 ILE 148 HB -1.03 0.06 0.08 -0.04 1.89 0.96 1bayB1 ILE 148 HG12 -0.73 0.06 -0.03 -0.04 1.49 0.75 1bayB1 ILE 148 HG13 -0.50 -0.15 0.13 -0.04 1.21 0.64 1bayB1 ILE 148 HG23 -0.23 0.02 -0.07 -0.04 0.93 0.61 1bayB1 ILE 148 HD13 -0.45 0.02 -0.04 -0.04 0.88 0.37 1bayB1 SER 149 H -0.34 0.06 0.25 -0.55 8.46 7.89 1bayB1 SER 149 HA -0.07 0.27 0.76 -0.75 4.49 4.69 1bayB1 SER 149 HB2 -0.17 0.14 0.14 -0.04 3.95 4.02 1bayB1 SER 149 HB3 -0.13 0.12 -0.18 -0.04 3.93 3.69 1bayB1 PHE 150 H 0.13 0.63 0.29 -0.55 8.34 8.84 1bayB1 PHE 150 HA 0.15 0.10 0.37 -0.75 4.62 4.49 1bayB1 PHE 150 HB2 -0.12 0.01 0.03 -0.04 3.15 3.02 1bayB1 PHE 150 HB3 -0.15 0.10 0.13 -0.04 3.06 3.10 1bayB1 PHE 150 HD2 -0.31 0.13 -0.04 -0.04 7.28 7.01 1bayB1 PHE 150 HE2 -0.72 0.01 -0.04 -0.04 7.38 6.59 1bayB1 PHE 150 HZ -0.25 0.02 -0.15 -0.04 7.32 6.89 1bayB1 ALA 151 H -0.99 0.11 -0.28 -0.55 8.40 6.69 1bayB1 ALA 151 HA -0.47 0.08 0.38 -0.75 4.34 3.58 1bayB1 ALA 151 HB3 -0.55 0.03 0.04 -0.04 1.41 0.88 1bayB1 ASP 152 H -0.28 0.19 -0.17 -0.55 8.40 7.59 1bayB1 ASP 152 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1bayB1 ASP 152 HB2 -0.44 0.16 0.21 -0.04 2.71 2.59 1bayB1 ASP 152 HB3 -0.19 0.11 0.01 -0.04 2.70 2.59 1bayB1 TYR 153 H -0.21 0.30 -0.23 -0.55 8.29 7.60 1bayB1 TYR 153 HA -0.06 0.08 0.33 -0.75 4.56 4.16 1bayB1 TYR 153 HB2 -0.09 0.08 0.06 -0.04 3.06 3.07 1bayB1 TYR 153 HB3 -0.11 0.08 0.03 -0.04 2.98 2.94 1bayB1 TYR 153 HD2 -0.09 -0.03 -0.08 -0.04 7.15 6.91 1bayB1 TYR 153 HE2 -0.09 0.02 -0.18 -0.04 6.85 6.56 1bayB1 ASN 154 H 0.01 0.33 -0.23 -0.55 8.53 8.09 1bayB1 ASN 154 HA 0.00 0.00 0.38 -0.75 4.76 4.39 1bayB1 ASN 154 HB2 0.02 0.07 0.09 -0.04 2.88 3.02 1bayB1 ASN 154 HB3 -0.05 0.05 0.09 -0.04 2.79 2.84 1bayB1 ASN 154 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 1bayB1 ASN 154 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1bayB1 LEU 155 H -0.09 0.60 -0.05 -0.55 8.37 8.29 1bayB1 LEU 155 HA -0.19 0.01 0.37 -0.75 4.35 3.79 1bayB1 LEU 155 HB2 -0.23 -0.01 0.07 -0.04 1.64 1.43 1bayB1 LEU 155 HB3 -0.06 0.07 0.14 -0.04 1.64 1.75 1bayB1 LEU 155 HG -0.14 0.02 -0.23 -0.04 1.64 1.25 1bayB1 LEU 155 HD13 -0.84 -0.01 -0.00 -0.04 0.93 0.04 1bayB1 LEU 155 HD23 -0.36 -0.01 -0.04 -0.04 0.89 0.44 1bayB1 LEU 156 H 0.01 0.63 -0.14 -0.55 8.37 8.32 1bayB1 LEU 156 HA 0.05 -0.01 0.31 -0.75 4.35 3.94 1bayB1 LEU 156 HB2 -0.04 0.23 0.13 -0.04 1.64 1.92 1bayB1 LEU 156 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 1bayB1 LEU 156 HG -0.19 -0.01 -0.03 -0.04 1.64 1.37 1bayB1 LEU 156 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1bayB1 LEU 156 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1bayB1 ASP 157 H 0.01 0.48 -0.23 -0.55 8.40 8.12 1bayB1 ASP 157 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1bayB1 ASP 157 HB2 0.03 0.04 0.06 -0.04 2.71 2.81 1bayB1 ASP 157 HB3 0.01 0.12 0.12 -0.04 2.70 2.90 1bayB1 LEU 158 H -0.03 0.49 -0.17 -0.55 8.37 8.11 1bayB1 LEU 158 HA -0.03 -0.02 0.35 -0.75 4.35 3.89 1bayB1 LEU 158 HB2 -0.06 0.01 0.11 -0.04 1.64 1.65 1bayB1 LEU 158 HB3 -0.13 0.15 0.17 -0.04 1.64 1.79 1bayB1 LEU 158 HG -0.01 -0.03 -0.15 -0.04 1.64 1.41 1bayB1 LEU 158 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1bayB1 LEU 158 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.65 1bayB1 LEU 159 H -0.02 0.56 -0.17 -0.55 8.37 8.19 1bayB1 LEU 159 HA 0.03 0.01 0.44 -0.75 4.35 4.07 1bayB1 LEU 159 HB2 0.03 0.15 0.10 -0.04 1.64 1.87 1bayB1 LEU 159 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.53 1bayB1 LEU 159 HG -0.10 0.23 -0.04 -0.04 1.64 1.68 1bayB1 LEU 159 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1bayB1 LEU 159 HD23 -0.15 -0.03 -0.08 -0.04 0.89 0.59 1bayB1 LEU 160 H 0.03 0.59 -0.06 -0.55 8.37 8.38 1bayB1 LEU 160 HA 0.05 0.01 0.40 -0.75 4.35 4.06 1bayB1 LEU 160 HB2 0.05 0.09 0.17 -0.04 1.64 1.91 1bayB1 LEU 160 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 1bayB1 LEU 160 HG 0.03 0.17 0.03 -0.04 1.64 1.83 1bayB1 LEU 160 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.87 1bayB1 LEU 160 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1bayB1 ILE 161 H 0.00 0.53 -0.11 -0.55 8.25 8.12 1bayB1 ILE 161 HA 0.00 0.07 0.49 -0.75 4.18 3.99 1bayB1 ILE 161 HB -0.13 -0.08 0.08 -0.04 1.89 1.72 1bayB1 ILE 161 HG12 -0.13 0.21 0.12 -0.04 1.49 1.65 1bayB1 ILE 161 HG13 -0.55 0.00 -0.14 -0.04 1.21 0.48 1bayB1 ILE 161 HG23 -0.01 0.04 0.03 -0.04 0.93 0.95 1bayB1 ILE 161 HD13 -0.54 -0.03 -0.05 -0.04 0.88 0.22 1bayB1 HIS 162 H 0.10 0.37 -0.40 -0.55 8.41 7.94 1bayB1 HIS 162 HA 0.10 0.03 0.55 -0.75 4.63 4.55 1bayB1 HIS 162 HB2 0.02 0.14 0.18 -0.04 3.26 3.56 1bayB1 HIS 162 HB3 0.09 -0.04 -0.01 -0.04 3.20 3.19 1bayB1 HIS 162 HD2 0.31 -0.00 -0.01 -0.04 6.97 7.22 1bayB1 HIS 162 HE1 -0.03 -0.05 -0.08 -0.04 7.75 7.54 1bayB1 GLN 163 H 0.11 0.51 -0.15 -0.55 8.47 8.40 1bayB1 GLN 163 HA 0.11 -0.02 0.29 -0.75 4.36 3.98 1bayB1 GLN 163 HB2 0.06 0.22 0.06 -0.04 2.15 2.45 1bayB1 GLN 163 HB3 0.07 -0.09 0.02 -0.04 2.02 1.98 1bayB1 GLN 163 HG2 0.09 -0.17 0.00 -0.04 2.40 2.28 1bayB1 GLN 163 HG3 0.08 0.40 0.06 -0.04 2.39 2.89 1bayB1 GLN 163 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.91 1bayB1 GLN 163 HE22 0.05 0.07 0.01 -0.04 7.69 7.78 1bayB1 VAL 164 H 0.06 0.19 -0.60 -0.55 8.24 7.34 1bayB1 VAL 164 HA 0.05 0.08 0.56 -0.75 4.13 4.06 1bayB1 VAL 164 HB 0.04 0.13 0.15 -0.04 2.12 2.39 1bayB1 VAL 164 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 1bayB1 VAL 164 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 1bayB1 LEU 165 H 0.06 0.29 -0.14 -0.55 8.37 8.04 1bayB1 LEU 165 HA 0.08 -0.02 0.43 -0.75 4.35 4.08 1bayB1 LEU 165 HB2 0.08 0.03 0.17 -0.04 1.64 1.88 1bayB1 LEU 165 HB3 0.10 0.09 0.17 -0.04 1.64 1.95 1bayB1 LEU 165 HG 0.02 -0.06 0.01 -0.04 1.64 1.56 1bayB1 LEU 165 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 1bayB1 LEU 165 HD23 0.03 -0.03 0.05 -0.04 0.89 0.90 1bayB1 ALA 166 H 0.11 0.55 -0.28 -0.55 8.40 8.24 1bayB1 ALA 166 HA 0.08 0.16 0.70 -0.75 4.34 4.53 1bayB1 ALA 166 HB3 0.14 -0.02 -0.01 -0.04 1.41 1.48 1bayB1 PRO 167 HA 0.07 0.04 0.57 -0.51 4.44 4.60 1bayB1 PRO 167 HB2 0.04 -0.04 0.09 -0.04 2.28 2.33 1bayB1 PRO 167 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1bayB1 PRO 167 HG2 0.04 -0.02 0.07 -0.04 2.03 2.09 1bayB1 PRO 167 HG3 0.05 0.21 0.11 -0.04 2.03 2.36 1bayB1 PRO 167 HD2 0.05 0.03 0.13 -0.04 3.68 3.86 1bayB1 PRO 167 HD3 0.06 0.27 -0.20 -0.04 3.65 3.74 1bayB1 GLY 168 H 0.07 0.12 0.23 -0.55 8.43 8.30 1bayB1 GLY 168 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 1bayB1 GLY 168 HA3 0.05 0.20 0.56 -0.51 4.01 4.30 1bayB1 CYS 169 H 0.10 0.48 -0.11 -0.55 8.50 8.42 1bayB1 CYS 169 HA 0.13 0.09 0.32 -0.75 4.58 4.36 1bayB1 CYS 169 HB2 0.17 -0.07 0.05 -0.04 2.97 3.08 1bayB1 CYS 169 HB3 0.15 0.18 0.09 -0.04 2.97 3.35 1bayB1 LEU 170 H 0.13 0.03 -0.48 -0.55 8.37 7.50 1bayB1 LEU 170 HA 0.42 0.18 0.71 -0.75 4.35 4.90 1bayB1 LEU 170 HB2 0.11 0.02 -0.05 -0.04 1.64 1.69 1bayB1 LEU 170 HB3 0.16 -0.01 0.09 -0.04 1.64 1.84 1bayB1 LEU 170 HG 0.11 -0.01 -0.12 -0.04 1.64 1.57 1bayB1 LEU 170 HD13 0.07 0.00 -0.14 -0.04 0.93 0.82 1bayB1 LEU 170 HD23 0.07 0.02 -0.19 -0.04 0.89 0.74 1bayB1 ASP 171 H 0.08 0.67 -0.29 -0.55 8.40 8.31 1bayB1 ASP 171 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1bayB1 ASP 171 HB2 0.01 0.16 0.18 -0.04 2.71 3.02 1bayB1 ASP 171 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 1bayB1 ASN 172 H -0.12 0.20 -0.17 -0.55 8.53 7.89 1bayB1 ASN 172 HA -0.19 0.11 0.39 -0.75 4.76 4.31 1bayB1 ASN 172 HB2 -0.24 0.00 0.08 -0.04 2.88 2.68 1bayB1 ASN 172 HB3 -0.75 0.03 0.02 -0.04 2.79 2.05 1bayB1 ASN 172 HD21 -0.25 -0.02 0.07 -0.04 7.03 6.79 1bayB1 ASN 172 HD22 -0.77 -0.01 0.09 -0.04 7.74 7.00 1bayB1 PHE 173 H 0.02 0.39 -1.11 -0.55 8.34 7.09 1bayB1 PHE 173 HA 0.01 0.18 0.85 -0.75 4.62 4.90 1bayB1 PHE 173 HB2 0.02 0.04 0.14 -0.04 3.15 3.31 1bayB1 PHE 173 HB3 0.02 -0.19 0.08 -0.04 3.06 2.93 1bayB1 PHE 173 HD2 0.02 0.02 0.03 -0.04 7.28 7.30 1bayB1 PHE 173 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1bayB1 PHE 173 HZ -0.00 0.14 0.09 -0.04 7.32 7.52 1bayB1 PRO 174 HA 0.06 0.12 0.42 -0.51 4.44 4.53 1bayB1 PRO 174 HB2 0.03 0.06 -0.02 -0.04 2.28 2.30 1bayB1 PRO 174 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 1bayB1 PRO 174 HG2 0.04 -0.03 0.05 -0.04 2.03 2.05 1bayB1 PRO 174 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1bayB1 PRO 174 HD2 0.05 0.14 0.13 -0.04 3.68 3.97 1bayB1 PRO 174 HD3 -0.01 0.22 -0.12 -0.04 3.65 3.69 1bayB1 LEU 175 H 0.09 0.10 -0.18 -0.55 8.37 7.84 1bayB1 LEU 175 HA 0.04 0.23 0.61 -0.75 4.35 4.47 1bayB1 LEU 175 HB2 0.03 -0.07 0.09 -0.04 1.64 1.65 1bayB1 LEU 175 HB3 -0.00 0.08 -0.01 -0.04 1.64 1.67 1bayB1 LEU 175 HG 0.04 -0.07 -0.02 -0.04 1.64 1.54 1bayB1 LEU 175 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1bayB1 LEU 175 HD23 0.01 0.05 -0.11 -0.04 0.89 0.81 1bayB1 LEU 176 H 0.09 0.07 -0.13 -0.55 8.37 7.85 1bayB1 LEU 176 HA -0.01 0.07 0.34 -0.75 4.35 4.00 1bayB1 LEU 176 HB2 0.07 0.09 0.11 -0.04 1.64 1.86 1bayB1 LEU 176 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1bayB1 LEU 176 HG -0.06 -0.07 -0.05 -0.04 1.64 1.42 1bayB1 LEU 176 HD13 -0.34 0.03 -0.05 -0.04 0.93 0.53 1bayB1 LEU 176 HD23 -0.16 -0.00 -0.15 -0.04 0.89 0.53 1bayB1 SER 177 H 0.11 0.56 -0.12 -0.55 8.46 8.47 1bayB1 SER 177 HA 0.08 -0.03 0.27 -0.75 4.49 4.06 1bayB1 SER 177 HB2 0.10 0.28 0.11 -0.04 3.95 4.40 1bayB1 SER 177 HB3 0.07 0.03 0.10 -0.04 3.93 4.08 1bayB1 ALA 178 H 0.06 0.41 -0.33 -0.55 8.40 8.00 1bayB1 ALA 178 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 1bayB1 ALA 178 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 1bayB1 TYR 179 H 0.15 0.64 -0.12 -0.55 8.29 8.41 1bayB1 TYR 179 HA -0.08 0.05 0.41 -0.75 4.56 4.19 1bayB1 TYR 179 HB2 -0.06 0.11 0.08 -0.04 3.06 3.15 1bayB1 TYR 179 HB3 -0.04 0.07 0.21 -0.04 2.98 3.18 1bayB1 TYR 179 HD2 -0.09 0.13 -0.10 -0.04 7.15 7.05 1bayB1 TYR 179 HE2 -0.06 -0.11 -0.06 -0.04 6.85 6.57 1bayB1 VAL 180 H 0.13 0.64 -0.17 -0.55 8.24 8.28 1bayB1 VAL 180 HA -0.10 -0.04 0.33 -0.75 4.13 3.56 1bayB1 VAL 180 HB 0.05 0.15 0.09 -0.04 2.12 2.37 1bayB1 VAL 180 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1bayB1 VAL 180 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 1bayB1 ALA 181 H 0.00 0.45 -0.13 -0.55 8.40 8.18 1bayB1 ALA 181 HA -0.01 0.01 0.36 -0.75 4.34 3.94 1bayB1 ALA 181 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1bayB1 ARG 182 H -0.06 0.64 -0.18 -0.55 8.46 8.30 1bayB1 ARG 182 HA -0.06 -0.01 0.36 -0.75 4.34 3.89 1bayB1 ARG 182 HB2 -0.07 0.08 0.09 -0.04 1.90 1.97 1bayB1 ARG 182 HB3 -0.15 0.08 0.17 -0.04 1.80 1.85 1bayB1 ARG 182 HG2 -0.15 -0.05 -0.16 -0.04 1.67 1.27 1bayB1 ARG 182 HG3 -0.08 -0.07 0.02 -0.04 1.67 1.50 1bayB1 ARG 182 HD2 -0.14 -0.02 -0.01 -0.04 3.22 3.01 1bayB1 ARG 182 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 1bayB1 LEU 183 H -0.23 0.67 0.00 -0.55 8.37 8.27 1bayB1 LEU 183 HA -0.10 0.02 0.47 -0.75 4.35 3.98 1bayB1 LEU 183 HB2 -0.30 0.07 0.11 -0.04 1.64 1.48 1bayB1 LEU 183 HB3 -0.18 -0.09 -0.01 -0.04 1.64 1.33 1bayB1 LEU 183 HG -0.85 0.21 0.05 -0.04 1.64 1.01 1bayB1 LEU 183 HD13 -0.45 -0.05 -0.05 -0.04 0.93 0.34 1bayB1 LEU 183 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 1bayB1 SER 184 H -0.08 0.62 -0.13 -0.55 8.46 8.32 1bayB1 SER 184 HA -0.01 -0.04 0.32 -0.75 4.49 4.01 1bayB1 SER 184 HB2 -0.02 0.10 0.04 -0.04 3.95 4.03 1bayB1 SER 184 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 1bayB1 ALA 185 H -0.03 0.35 -0.54 -0.55 8.40 7.63 1bayB1 ALA 185 HA -0.00 0.04 0.52 -0.75 4.34 4.14 1bayB1 ALA 185 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 1bayB1 ARG 186 H -0.01 0.41 -0.32 -0.55 8.46 7.99 1bayB1 ARG 186 HA 0.02 0.05 0.50 -0.75 4.34 4.15 1bayB1 ARG 186 HB2 0.03 0.04 0.20 -0.04 1.90 2.13 1bayB1 ARG 186 HB3 0.04 -0.11 0.09 -0.04 1.80 1.79 1bayB1 ARG 186 HG2 0.04 -0.03 0.09 -0.04 1.67 1.72 1bayB1 ARG 186 HG3 -0.00 0.18 0.21 -0.04 1.67 2.02 1bayB1 ARG 186 HD2 0.07 -0.05 0.04 -0.04 3.22 3.24 1bayB1 ARG 186 HD3 0.01 0.05 0.12 -0.04 3.22 3.36 1bayB1 PRO 187 HA 0.02 0.10 0.41 -0.51 4.44 4.47 1bayB1 PRO 187 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 1bayB1 PRO 187 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 1bayB1 PRO 187 HG2 0.03 -0.05 0.14 -0.04 2.03 2.11 1bayB1 PRO 187 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 1bayB1 PRO 187 HD2 0.03 0.05 0.31 -0.04 3.68 4.02 1bayB1 PRO 187 HD3 0.02 0.22 0.29 -0.04 3.65 4.14 1bayB1 LYS 188 H 0.04 0.16 -0.08 -0.55 8.42 7.99 1bayB1 LYS 188 HA 0.06 0.08 0.44 -0.75 4.32 4.14 1bayB1 LYS 188 HB2 0.05 -0.00 0.06 -0.04 1.87 1.94 1bayB1 LYS 188 HB3 0.06 0.10 -0.13 -0.04 1.79 1.78 1bayB1 LYS 188 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 1bayB1 LYS 188 HG3 0.04 -0.08 0.07 -0.04 1.46 1.45 1bayB1 LYS 188 HD2 0.04 0.21 0.11 -0.04 1.69 2.01 1bayB1 LYS 188 HD3 0.05 0.13 0.07 -0.04 1.68 1.89 1bayB1 LYS 188 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1bayB1 LYS 188 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1bayB1 ILE 189 H 0.06 0.23 -0.24 -0.55 8.25 7.75 1bayB1 ILE 189 HA 0.12 0.01 0.52 -0.75 4.18 4.08 1bayB1 ILE 189 HB 0.05 0.25 0.12 -0.04 1.89 2.26 1bayB1 ILE 189 HG12 0.08 -0.00 0.02 -0.04 1.49 1.55 1bayB1 ILE 189 HG13 0.09 -0.08 0.01 -0.04 1.21 1.19 1bayB1 ILE 189 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1bayB1 ILE 189 HD13 0.14 0.01 -0.03 -0.04 0.88 0.96 1bayB1 LYS 190 H 0.04 0.61 -0.14 -0.55 8.42 8.39 1bayB1 LYS 190 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1bayB1 LYS 190 HB2 0.02 0.17 -0.08 -0.04 1.87 1.95 1bayB1 LYS 190 HB3 0.02 0.06 0.05 -0.04 1.79 1.88 1bayB1 LYS 190 HG2 0.01 -0.07 -0.16 -0.04 1.46 1.20 1bayB1 LYS 190 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 1bayB1 LYS 190 HD2 0.01 0.07 -0.01 -0.04 1.69 1.72 1bayB1 LYS 190 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1bayB1 LYS 190 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1bayB1 LYS 190 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1bayB1 ALA 191 H 0.06 0.47 -0.24 -0.55 8.40 8.13 1bayB1 ALA 191 HA 0.02 0.03 0.39 -0.75 4.34 4.04 1bayB1 ALA 191 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1bayB1 PHE 192 H 0.19 0.37 -0.30 -0.55 8.34 8.05 1bayB1 PHE 192 HA 0.03 -0.02 0.41 -0.75 4.62 4.29 1bayB1 PHE 192 HB2 0.07 0.03 0.13 -0.04 3.15 3.34 1bayB1 PHE 192 HB3 -0.01 0.12 0.20 -0.04 3.06 3.33 1bayB1 PHE 192 HD2 0.05 0.03 -0.06 -0.04 7.28 7.25 1bayB1 PHE 192 HE2 0.21 -0.02 -0.09 -0.04 7.38 7.44 1bayB1 PHE 192 HZ 0.23 -0.01 -0.10 -0.04 7.32 7.40 1bayB1 LEU 193 H -0.02 0.69 -0.05 -0.55 8.37 8.44 1bayB1 LEU 193 HA -1.04 -0.02 0.39 -0.75 4.35 2.93 1bayB1 LEU 193 HB2 -0.08 0.14 0.08 -0.04 1.64 1.74 1bayB1 LEU 193 HB3 -0.17 -0.05 0.06 -0.04 1.64 1.43 1bayB1 LEU 193 HG 0.02 0.20 0.05 -0.04 1.64 1.87 1bayB1 LEU 193 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1bayB1 LEU 193 HD23 -0.24 -0.04 -0.04 -0.04 0.89 0.53 1bayB1 SER 194 H -0.09 0.28 -0.65 -0.55 8.46 7.46 1bayB1 SER 194 HA -0.02 0.10 0.67 -0.75 4.49 4.49 1bayB1 SER 194 HB2 -0.01 0.06 0.07 -0.04 3.95 4.02 1bayB1 SER 194 HB3 -0.01 -0.11 0.11 -0.04 3.93 3.88 1bayB1 SER 195 H -0.16 0.41 -0.30 -0.55 8.46 7.86 1bayB1 SER 195 HA -0.03 0.10 0.48 -0.75 4.49 4.29 1bayB1 SER 195 HB2 -0.03 -0.11 0.11 -0.04 3.95 3.89 1bayB1 SER 195 HB3 -0.05 0.15 0.19 -0.04 3.93 4.19 1bayB1 PRO 196 HA -0.01 0.09 0.35 -0.51 4.44 4.36 1bayB1 PRO 196 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1bayB1 PRO 196 HB3 -0.01 0.04 0.06 -0.04 2.02 2.08 1bayB1 PRO 196 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1bayB1 PRO 196 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1bayB1 PRO 196 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 1bayB1 PRO 196 HD3 -0.01 0.24 0.27 -0.04 3.65 4.10 1bayB1 GLU 197 H -0.01 0.10 -0.18 -0.55 8.60 7.97 1bayB1 GLU 197 HA 0.02 0.06 0.28 -0.75 4.29 3.90 1bayB1 GLU 197 HB2 0.06 -0.02 0.01 -0.04 2.09 2.09 1bayB1 GLU 197 HB3 0.11 0.03 -0.07 -0.04 1.99 2.03 1bayB1 GLU 197 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1bayB1 GLU 197 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1bayB1 HIS 198 H -0.05 0.11 -0.34 -0.55 8.41 7.57 1bayB1 HIS 198 HA -0.08 0.00 0.36 -0.75 4.63 4.17 1bayB1 HIS 198 HB2 -0.97 -0.11 0.01 -0.04 3.26 2.15 1bayB1 HIS 198 HB3 -0.43 0.21 0.12 -0.04 3.20 3.06 1bayB1 HIS 198 HD2 -0.13 0.24 -0.07 -0.04 6.97 6.96 1bayB1 HIS 198 HE1 0.06 -0.11 -0.05 -0.04 7.75 7.61 1bayB1 VAL 199 H -0.00 0.68 -0.04 -0.55 8.24 8.33 1bayB1 VAL 199 HA -0.13 0.03 0.28 -0.75 4.13 3.55 1bayB1 VAL 199 HB -0.01 -0.06 -0.02 -0.04 2.12 1.99 1bayB1 VAL 199 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1bayB1 VAL 199 HG23 0.06 0.06 -0.13 -0.04 0.95 0.89 1bayB1 ASN 200 H -0.04 0.61 -0.19 -0.55 8.53 8.36 1bayB1 ASN 200 HA -0.04 0.10 0.66 -0.75 4.76 4.73 1bayB1 ASN 200 HB2 -0.01 0.10 0.03 -0.04 2.88 2.96 1bayB1 ASN 200 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 1bayB1 ASN 200 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 1bayB1 ASN 200 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1bayB1 ARG 201 H -0.09 0.44 -0.53 -0.55 8.46 7.72 1bayB1 ARG 201 HA -0.00 0.12 0.62 -0.75 4.34 4.32 1bayB1 ARG 201 HB2 0.01 0.19 0.00 -0.04 1.90 2.06 1bayB1 ARG 201 HB3 -0.05 0.05 0.07 -0.04 1.80 1.83 1bayB1 ARG 201 HG2 0.05 0.00 -0.39 -0.04 1.67 1.29 1bayB1 ARG 201 HG3 0.07 -0.05 -0.34 -0.04 1.67 1.30 1bayB1 ARG 201 HD2 0.10 -0.06 -0.24 -0.04 3.22 2.98 1bayB1 ARG 201 HD3 0.17 0.19 -0.82 -0.04 3.22 2.72 1bayB1 PRO 202 HA -0.03 0.08 0.49 -0.51 4.44 4.48 1bayB1 PRO 202 HB2 -0.02 0.00 0.04 -0.04 2.28 2.26 1bayB1 PRO 202 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1bayB1 PRO 202 HG2 0.01 -0.07 0.04 -0.04 2.03 1.98 1bayB1 PRO 202 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1bayB1 PRO 202 HD2 0.01 0.23 0.28 -0.04 3.68 4.16 1bayB1 PRO 202 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1bayB1 ILE 203 H -0.02 0.17 0.16 -0.55 8.25 8.01 1bayB1 ILE 203 HA 0.04 0.06 0.56 -0.75 4.18 4.08 1bayB1 ILE 203 HB 0.02 0.01 0.17 -0.04 1.89 2.04 1bayB1 ILE 203 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 1bayB1 ILE 203 HG13 -0.01 0.07 0.11 -0.04 1.21 1.34 1bayB1 ILE 203 HG23 0.09 -0.01 -0.01 -0.04 0.93 0.95 1bayB1 ILE 203 HD13 0.02 0.00 0.03 -0.04 0.88 0.90 1bayB1 ASN 204 H -0.02 0.19 0.00 -0.55 8.53 8.15 1bayB1 ASN 204 HA 0.10 0.14 0.96 -0.75 4.76 5.20 1bayB1 ASN 204 HB2 -0.19 0.24 0.07 -0.04 2.88 2.95 1bayB1 ASN 204 HB3 -0.28 -0.09 0.04 -0.04 2.79 2.41 1bayB1 ASN 204 HD21 0.18 -0.04 -0.04 -0.04 7.03 7.09 1bayB1 ASN 204 HD22 -0.10 0.51 0.19 -0.04 7.74 8.31 1bayB1 GLY 205 H 0.20 0.14 0.13 -0.55 8.43 8.34 1bayB1 GLY 205 HA2 -0.00 0.17 0.23 -0.51 4.01 3.90 1bayB1 GLY 205 HA3 0.05 0.04 0.32 -0.51 4.01 3.91 1bayB1 ASN 206 H -0.18 0.01 -0.32 -0.55 8.53 7.48 1bayB1 ASN 206 HA -0.06 0.31 1.03 -0.75 4.76 5.29 1bayB1 ASN 206 HB2 -0.10 0.05 0.18 -0.04 2.88 2.97 1bayB1 ASN 206 HB3 -0.02 0.00 -0.01 -0.04 2.79 2.72 1bayB1 ASN 206 HD21 -0.44 0.26 -0.10 -0.04 7.03 6.71 1bayB1 ASN 206 HD22 -0.18 0.03 0.05 -0.04 7.74 7.59 1bayB1 GLY 207 H -0.12 0.32 -0.13 -0.55 8.43 7.96 1bayB1 GLY 207 HA2 -0.10 0.04 0.33 -0.51 4.01 3.77 1bayB1 GLY 207 HA3 -0.11 0.14 0.55 -0.51 4.01 4.08 1bayB1 LYS 208 H -0.29 -0.05 -0.48 -0.55 8.42 7.05 1bayB1 LYS 208 HA -0.38 0.20 0.76 -0.75 4.32 4.14 1bayB1 LYS 208 HB2 -0.54 -0.04 0.00 -0.04 1.87 1.25 1bayB1 LYS 208 HB3 -1.16 0.02 0.05 -0.04 1.79 0.66 1bayB1 LYS 208 HG2 -0.44 0.04 -0.07 -0.04 1.46 0.94 1bayB1 LYS 208 HG3 -0.32 0.07 -0.13 -0.04 1.46 1.05 1bayB1 LYS 208 HD2 -0.34 0.20 0.07 -0.04 1.69 1.59 1bayB1 LYS 208 HD3 -0.66 -0.08 0.02 -0.04 1.68 0.92 1bayB1 LYS 208 HE2 -0.15 -0.02 0.00 -0.04 2.99 2.78 1bayB1 LYS 208 HE3 -0.16 0.06 0.02 -0.04 2.99 2.88 1bayB1 GLN 209 H -0.29 0.41 0.05 -0.55 8.47 8.09 1bayB1 GLN 209 HA -0.07 0.06 0.23 -0.75 4.36 3.82 1bayB1 GLN 209 HB2 0.02 0.03 0.03 -0.04 2.15 2.19 1bayB1 GLN 209 HB3 -0.05 0.06 -0.14 -0.04 2.02 1.84 1bayB1 GLN 209 HG2 -0.08 0.02 -0.23 -0.04 2.40 2.08 1bayB1 GLN 209 HG3 -0.01 0.08 -0.03 -0.04 2.39 2.39 1bayB1 GLN 209 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1bayB1 GLN 209 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69