============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 31 0.900 13.046 22.600 60.256 -99.200 -91.000 PHE 33 1.000 18.216 20.107 57.764 -99.200 -91.000 TRP 41 1.040 22.484 18.420 53.423 -99.200 -91.000 TRP6 41 1.020 24.260 19.678 54.336 -99.200 -91.000 PHE 44 1.000 23.985 20.800 65.324 -99.200 -91.000 HIS 56 0.900 19.412 34.845 70.512 -99.200 -91.000 PHE 64 1.000 28.577 25.339 65.192 -99.200 -91.000 TYR 69 0.840 27.693 22.402 61.823 -99.200 -91.000 TYR 78 0.840 7.960 36.777 57.135 -99.200 -91.000 TRP 79 1.040 8.403 36.412 51.685 -99.200 -91.000 TRP6 79 1.020 8.266 38.688 52.294 -99.200 -91.000 PHE 87 1.000 12.378 32.882 41.719 -99.200 -91.000 HIS 88 0.900 14.392 33.302 46.167 -99.200 -91.000 HIS 90 0.900 14.525 25.450 50.657 -99.200 -91.000 PHE 95 1.000 27.561 27.846 58.701 -99.200 -91.000 TYR 105 0.840 31.140 30.040 62.848 -99.200 -91.000 TYR 114 0.840 8.997 37.602 42.591 -99.200 -91.000 TYR 116 0.840 17.947 33.914 49.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttbB1 GLY 1 HA2 0.00 -0.10 0.27 -0.51 4.01 3.67 1ttbB1 GLY 1 HA3 0.02 -0.07 0.21 -0.51 4.01 3.66 1ttbB1 PRO 2 HA -0.01 0.08 0.57 -0.51 4.44 4.57 1ttbB1 PRO 2 HB2 -0.03 0.08 0.14 -0.04 2.28 2.43 1ttbB1 PRO 2 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.12 1ttbB1 PRO 2 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1ttbB1 PRO 2 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1ttbB1 PRO 2 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 1ttbB1 PRO 2 HD3 -0.01 0.08 0.18 -0.04 3.65 3.86 1ttbB1 THR 3 H -0.03 0.06 0.10 -0.55 8.28 7.87 1ttbB1 THR 3 HA -0.00 0.35 0.78 -0.75 4.39 4.76 1ttbB1 THR 3 HB -0.01 0.08 -0.14 -0.04 4.32 4.22 1ttbB1 THR 3 HG23 -0.03 0.02 0.10 -0.04 1.22 1.27 1ttbB1 GLY 4 H -0.04 0.16 0.19 -0.55 8.43 8.20 1ttbB1 GLY 4 HA2 -0.08 0.11 0.49 -0.51 4.01 4.03 1ttbB1 GLY 4 HA3 -0.08 -0.04 0.47 -0.51 4.01 3.85 1ttbB1 THR 5 H -0.12 0.32 0.24 -0.55 8.28 8.17 1ttbB1 THR 5 HA -0.08 0.10 0.71 -0.75 4.39 4.36 1ttbB1 THR 5 HB -0.13 -0.05 0.15 -0.04 4.32 4.25 1ttbB1 THR 5 HG23 -0.32 0.04 0.27 -0.04 1.22 1.17 1ttbB1 GLY 6 H -0.06 0.33 -0.72 -0.55 8.43 7.44 1ttbB1 GLY 6 HA2 -0.03 0.05 0.10 -0.51 4.01 3.62 1ttbB1 GLY 6 HA3 -0.04 -0.16 -0.07 -0.51 4.01 3.23 1ttbB1 GLU 7 H -0.03 0.18 0.01 -0.55 8.60 8.22 1ttbB1 GLU 7 HA -0.01 0.01 0.67 -0.75 4.29 4.21 1ttbB1 GLU 7 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 1ttbB1 GLU 7 HB3 -0.02 -0.01 0.23 -0.04 1.99 2.15 1ttbB1 GLU 7 HG2 -0.02 0.02 0.00 -0.04 2.34 2.31 1ttbB1 GLU 7 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1ttbB1 SER 8 H -0.01 0.36 0.13 -0.55 8.46 8.40 1ttbB1 SER 8 HA -0.01 0.08 0.38 -0.75 4.49 4.19 1ttbB1 SER 8 HB2 0.00 0.08 -0.02 -0.04 3.95 3.97 1ttbB1 SER 8 HB3 0.00 -0.23 0.24 -0.04 3.93 3.91 1ttbB1 LYS 9 H 0.00 0.05 0.16 -0.55 8.42 8.08 1ttbB1 LYS 9 HA -0.01 0.07 0.58 -0.75 4.32 4.21 1ttbB1 LYS 9 HB2 0.01 -0.08 0.19 -0.04 1.87 1.95 1ttbB1 LYS 9 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 1ttbB1 LYS 9 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1ttbB1 LYS 9 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1ttbB1 LYS 9 HD2 -0.01 0.03 0.00 -0.04 1.69 1.68 1ttbB1 LYS 9 HD3 0.00 -0.05 0.06 -0.04 1.68 1.66 1ttbB1 LYS 9 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1ttbB1 LYS 9 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 1ttbB1 CYS 10 H -0.01 0.14 0.15 -0.55 8.50 8.24 1ttbB1 CYS 10 HA -0.02 0.22 0.65 -0.75 4.58 4.68 1ttbB1 CYS 10 HB2 -0.00 0.05 0.18 -0.04 2.97 3.16 1ttbB1 CYS 10 HB3 0.02 0.04 0.16 -0.04 2.97 3.15 1ttbB1 PRO 11 HA 0.01 0.14 0.59 -0.51 4.44 4.66 1ttbB1 PRO 11 HB2 -0.15 0.08 -0.05 -0.04 2.28 2.11 1ttbB1 PRO 11 HB3 0.07 0.05 0.03 -0.04 2.02 2.12 1ttbB1 PRO 11 HG2 -0.19 0.00 -0.24 -0.04 2.03 1.56 1ttbB1 PRO 11 HG3 0.03 -0.10 -0.41 -0.04 2.03 1.51 1ttbB1 PRO 11 HD2 -0.06 0.17 0.19 -0.04 3.68 3.94 1ttbB1 PRO 11 HD3 -0.01 0.48 0.17 -0.04 3.65 4.26 1ttbB1 LEU 12 H -0.15 0.11 -0.14 -0.55 8.37 7.65 1ttbB1 LEU 12 HA -0.07 0.38 0.88 -0.75 4.35 4.78 1ttbB1 LEU 12 HB2 -0.70 0.07 -0.22 -0.04 1.64 0.75 1ttbB1 LEU 12 HB3 -0.36 -0.12 -0.04 -0.04 1.64 1.09 1ttbB1 LEU 12 HG -0.09 0.01 -0.38 -0.04 1.64 1.14 1ttbB1 LEU 12 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1ttbB1 LEU 12 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.53 1ttbB1 MET 13 H -0.04 0.70 0.38 -0.55 8.47 8.97 1ttbB1 MET 13 HA -0.10 0.24 1.01 -0.75 4.52 4.92 1ttbB1 MET 13 HB2 0.02 0.00 -0.12 -0.04 2.15 2.01 1ttbB1 MET 13 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 1ttbB1 MET 13 HG2 -0.25 0.12 0.06 -0.04 2.63 2.51 1ttbB1 MET 13 HG3 0.16 -0.04 -0.06 -0.04 2.56 2.58 1ttbB1 MET 13 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 1ttbB1 VAL 14 H -0.18 0.57 0.34 -0.55 8.24 8.42 1ttbB1 VAL 14 HA -0.08 0.26 0.94 -0.75 4.13 4.50 1ttbB1 VAL 14 HB -0.11 -0.02 0.06 -0.04 2.12 2.01 1ttbB1 VAL 14 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.64 1ttbB1 VAL 14 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 1ttbB1 LYS 15 H -0.07 0.69 0.40 -0.55 8.42 8.89 1ttbB1 LYS 15 HA -0.10 0.32 0.97 -0.75 4.32 4.76 1ttbB1 LYS 15 HB2 -0.06 -0.02 -0.13 -0.04 1.87 1.61 1ttbB1 LYS 15 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.67 1ttbB1 LYS 15 HG2 -0.03 -0.09 -0.18 -0.04 1.46 1.11 1ttbB1 LYS 15 HG3 -0.05 0.15 -0.02 -0.04 1.46 1.50 1ttbB1 LYS 15 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.51 1ttbB1 LYS 15 HD3 -0.02 -0.06 -0.10 -0.04 1.68 1.47 1ttbB1 LYS 15 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.78 1ttbB1 LYS 15 HE3 -0.03 0.07 -0.05 -0.04 2.99 2.95 1ttbB1 VAL 16 H -0.09 0.81 0.40 -0.55 8.24 8.81 1ttbB1 VAL 16 HA -0.09 0.23 1.01 -0.75 4.13 4.53 1ttbB1 VAL 16 HB -0.18 0.07 0.15 -0.04 2.12 2.13 1ttbB1 VAL 16 HG13 -0.21 -0.01 -0.02 -0.04 0.97 0.68 1ttbB1 VAL 16 HG23 -0.12 -0.00 -0.23 -0.04 0.95 0.56 1ttbB1 LEU 17 H -0.06 0.63 0.46 -0.55 8.37 8.85 1ttbB1 LEU 17 HA -0.06 0.15 0.95 -0.75 4.35 4.64 1ttbB1 LEU 17 HB2 0.00 -0.06 0.02 -0.04 1.64 1.57 1ttbB1 LEU 17 HB3 0.01 0.06 -0.04 -0.04 1.64 1.62 1ttbB1 LEU 17 HG -0.02 -0.04 -0.27 -0.04 1.64 1.26 1ttbB1 LEU 17 HD13 0.00 0.00 -0.14 -0.04 0.93 0.75 1ttbB1 LEU 17 HD23 -0.02 0.05 -0.13 -0.04 0.89 0.75 1ttbB1 ASP 18 H -0.01 0.92 0.29 -0.55 8.40 9.06 1ttbB1 ASP 18 HA 0.09 0.15 0.94 -0.75 4.63 5.05 1ttbB1 ASP 18 HB2 -0.05 0.06 -0.07 -0.04 2.71 2.61 1ttbB1 ASP 18 HB3 0.06 0.07 0.10 -0.04 2.70 2.89 1ttbB1 ALA 19 H 0.25 0.79 0.31 -0.55 8.40 9.20 1ttbB1 ALA 19 HA 0.10 0.13 0.58 -0.75 4.34 4.39 1ttbB1 ALA 19 HB3 0.13 0.02 -0.02 -0.04 1.41 1.49 1ttbB1 VAL 20 H 0.33 0.04 -0.08 -0.55 8.24 7.97 1ttbB1 VAL 20 HA 0.13 0.20 0.76 -0.75 4.13 4.46 1ttbB1 VAL 20 HB 0.43 -0.02 0.08 -0.04 2.12 2.56 1ttbB1 VAL 20 HG13 0.15 0.03 -0.04 -0.04 0.97 1.06 1ttbB1 VAL 20 HG23 0.18 0.01 0.05 -0.04 0.95 1.14 1ttbB1 ARG 21 H 0.18 -0.05 -0.08 -0.55 8.46 7.95 1ttbB1 ARG 21 HA 0.09 0.24 0.69 -0.75 4.34 4.60 1ttbB1 ARG 21 HB2 0.10 -0.05 0.00 -0.04 1.90 1.92 1ttbB1 ARG 21 HB3 0.07 0.06 0.03 -0.04 1.80 1.91 1ttbB1 ARG 21 HG2 0.10 0.07 -0.10 -0.04 1.67 1.70 1ttbB1 ARG 21 HG3 0.16 -0.09 -0.08 -0.04 1.67 1.61 1ttbB1 ARG 21 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 1ttbB1 ARG 21 HD3 0.05 0.04 -0.02 -0.04 3.22 3.24 1ttbB1 GLY 22 H 0.09 0.09 -0.14 -0.55 8.43 7.93 1ttbB1 GLY 22 HA2 0.05 0.03 0.31 -0.51 4.01 3.90 1ttbB1 GLY 22 HA3 0.04 0.05 0.38 -0.51 4.01 3.97 1ttbB1 SER 23 H 0.05 0.20 0.12 -0.55 8.46 8.28 1ttbB1 SER 23 HA 0.02 0.18 0.77 -0.75 4.49 4.71 1ttbB1 SER 23 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 1ttbB1 SER 23 HB3 0.03 0.08 -0.30 -0.04 3.93 3.70 1ttbB1 PRO 24 HA -0.04 0.11 0.61 -0.51 4.44 4.62 1ttbB1 PRO 24 HB2 -0.02 0.06 -0.23 -0.04 2.28 2.05 1ttbB1 PRO 24 HB3 -0.02 0.15 -0.40 -0.04 2.02 1.70 1ttbB1 PRO 24 HG2 -0.00 0.17 0.15 -0.04 2.03 2.31 1ttbB1 PRO 24 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1ttbB1 PRO 24 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 1ttbB1 PRO 24 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 1ttbB1 ALA 25 H -0.12 0.63 0.21 -0.55 8.40 8.57 1ttbB1 ALA 25 HA -0.13 0.09 0.67 -0.75 4.34 4.22 1ttbB1 ALA 25 HB3 -0.62 -0.02 -0.16 -0.04 1.41 0.57 1ttbB1 ILE 26 H 0.06 0.22 0.02 -0.55 8.25 7.99 1ttbB1 ILE 26 HA -0.03 0.15 0.50 -0.75 4.18 4.04 1ttbB1 ILE 26 HB 0.03 0.00 0.02 -0.04 1.89 1.90 1ttbB1 ILE 26 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.39 1ttbB1 ILE 26 HG13 -0.01 -0.07 -0.42 -0.04 1.21 0.68 1ttbB1 ILE 26 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.67 1ttbB1 ILE 26 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1ttbB1 ASN 27 H -0.03 0.57 0.10 -0.55 8.53 8.63 1ttbB1 ASN 27 HA -0.02 0.06 0.29 -0.75 4.76 4.34 1ttbB1 ASN 27 HB2 0.01 0.03 -0.52 -0.04 2.88 2.35 1ttbB1 ASN 27 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 1ttbB1 ASN 27 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 1ttbB1 ASN 27 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.69 1ttbB1 VAL 28 H -0.06 0.09 -0.19 -0.55 8.24 7.53 1ttbB1 VAL 28 HA -0.00 0.14 0.70 -0.75 4.13 4.20 1ttbB1 VAL 28 HB -0.14 -0.03 -0.04 -0.04 2.12 1.87 1ttbB1 VAL 28 HG13 -0.11 0.06 -0.21 -0.04 0.97 0.66 1ttbB1 VAL 28 HG23 -0.32 0.01 -0.32 -0.04 0.95 0.28 1ttbB1 ALA 29 H -0.00 0.15 0.19 -0.55 8.40 8.19 1ttbB1 ALA 29 HA -0.06 0.25 0.68 -0.75 4.34 4.46 1ttbB1 ALA 29 HB3 0.05 -0.01 0.11 -0.04 1.41 1.53 1ttbB1 VAL 30 H -0.16 0.79 0.44 -0.55 8.24 8.75 1ttbB1 VAL 30 HA -0.02 0.28 1.01 -0.75 4.13 4.65 1ttbB1 VAL 30 HB -0.11 -0.02 -0.05 -0.04 2.12 1.89 1ttbB1 VAL 30 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.58 1ttbB1 VAL 30 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.53 1ttbB1 HIS 31 H 0.07 0.65 0.35 -0.55 8.41 8.93 1ttbB1 HIS 31 HA -0.20 0.19 1.10 -0.75 4.63 4.97 1ttbB1 HIS 31 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.27 1ttbB1 HIS 31 HB3 -0.51 0.05 0.03 -0.04 3.20 2.73 1ttbB1 HIS 31 HD2 -0.02 -0.01 -0.21 -0.04 6.97 6.68 1ttbB1 HIS 31 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1ttbB1 VAL 32 H -0.25 0.87 0.49 -0.55 8.24 8.80 1ttbB1 VAL 32 HA -0.05 0.32 1.12 -0.75 4.13 4.77 1ttbB1 VAL 32 HB 0.15 -0.09 0.10 -0.04 2.12 2.24 1ttbB1 VAL 32 HG13 0.23 0.02 -0.13 -0.04 0.97 1.05 1ttbB1 VAL 32 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1ttbB1 PHE 33 H 0.13 0.66 0.41 -0.55 8.34 8.99 1ttbB1 PHE 33 HA 0.21 0.28 0.90 -0.75 4.62 5.26 1ttbB1 PHE 33 HB2 -0.14 -0.07 -0.09 -0.04 3.15 2.81 1ttbB1 PHE 33 HB3 0.30 -0.03 -0.20 -0.04 3.06 3.09 1ttbB1 PHE 33 HD2 -0.05 0.04 -0.40 -0.04 7.28 6.84 1ttbB1 PHE 33 HE2 -0.05 0.00 -0.14 -0.04 7.38 7.15 1ttbB1 PHE 33 HZ -0.13 -0.01 -0.11 -0.04 7.32 7.03 1ttbB1 ARG 34 H 0.32 0.66 0.26 -0.55 8.46 9.14 1ttbB1 ARG 34 HA -0.31 0.24 0.93 -0.75 4.34 4.45 1ttbB1 ARG 34 HB2 -0.43 -0.02 -0.04 -0.04 1.90 1.37 1ttbB1 ARG 34 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.82 1ttbB1 ARG 34 HG2 -0.36 0.11 -0.09 -0.04 1.67 1.29 1ttbB1 ARG 34 HG3 -1.11 0.02 -0.01 -0.04 1.67 0.52 1ttbB1 ARG 34 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1ttbB1 ARG 34 HD3 -0.18 0.00 -0.02 -0.04 3.22 2.98 1ttbB1 LYS 35 H -0.19 0.75 0.32 -0.55 8.42 8.74 1ttbB1 LYS 35 HA -0.63 0.08 0.50 -0.75 4.32 3.52 1ttbB1 LYS 35 HB2 -1.10 -0.04 -0.02 -0.04 1.87 0.68 1ttbB1 LYS 35 HB3 -0.37 -0.09 0.20 -0.04 1.79 1.49 1ttbB1 LYS 35 HG2 -0.36 -0.02 -0.15 -0.04 1.46 0.89 1ttbB1 LYS 35 HG3 -0.60 0.05 -0.09 -0.04 1.46 0.78 1ttbB1 LYS 35 HD2 -0.44 0.00 -0.07 -0.04 1.69 1.14 1ttbB1 LYS 35 HD3 -0.37 0.00 -0.06 -0.04 1.68 1.21 1ttbB1 LYS 35 HE2 -1.12 0.04 -0.33 -0.04 2.99 1.54 1ttbB1 LYS 35 HE3 -1.80 -0.05 -0.17 -0.04 2.99 0.92 1ttbB1 ALA 36 H -0.29 0.91 0.42 -0.55 8.40 8.89 1ttbB1 ALA 36 HA -0.12 0.19 0.71 -0.75 4.34 4.37 1ttbB1 ALA 36 HB3 -0.07 -0.02 0.10 -0.04 1.41 1.38 1ttbB1 ALA 37 H -0.09 0.20 0.18 -0.55 8.40 8.14 1ttbB1 ALA 37 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1ttbB1 ALA 37 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 1ttbB1 ASP 38 H -0.10 0.02 -0.33 -0.55 8.40 7.45 1ttbB1 ASP 38 HA -0.08 0.21 0.63 -0.75 4.63 4.64 1ttbB1 ASP 38 HB2 -0.07 0.04 0.10 -0.04 2.71 2.75 1ttbB1 ASP 38 HB3 -0.05 0.04 0.04 -0.04 2.70 2.69 1ttbB1 ASP 39 H -0.18 0.53 -0.36 -0.55 8.40 7.84 1ttbB1 ASP 39 HA -0.30 0.07 0.25 -0.75 4.63 3.90 1ttbB1 ASP 39 HB2 -0.13 -0.01 -0.29 -0.04 2.71 2.23 1ttbB1 ASP 39 HB3 -0.14 0.12 0.23 -0.04 2.70 2.86 1ttbB1 THR 40 H -0.22 -0.08 -0.24 -0.55 8.28 7.19 1ttbB1 THR 40 HA -0.26 0.21 0.78 -0.75 4.39 4.37 1ttbB1 THR 40 HB -0.05 0.05 0.02 -0.04 4.32 4.30 1ttbB1 THR 40 HG23 -0.08 0.01 -0.20 -0.04 1.22 0.92 1ttbB1 TRP 41 H -0.00 0.18 0.09 -0.55 7.97 7.69 1ttbB1 TRP 41 HA -0.03 0.17 0.64 -0.75 4.62 4.65 1ttbB1 TRP 41 HB2 -0.27 -0.01 0.08 -0.04 3.23 2.99 1ttbB1 TRP 41 HB3 -0.26 0.01 -0.14 -0.04 3.23 2.80 1ttbB1 TRP 41 HD1 -0.17 0.00 -0.04 -0.04 7.22 6.98 1ttbB1 TRP 41 HE1 -0.08 0.01 -0.10 -0.04 10.20 10.00 1ttbB1 TRP 41 HE3 0.01 0.02 -0.53 -0.04 7.59 7.04 1ttbB1 TRP 41 HZ2 -0.04 0.00 -0.15 -0.04 7.44 7.21 1ttbB1 TRP 41 HZ3 -0.14 0.09 -0.42 -0.04 7.13 6.62 1ttbB1 TRP 41 HH2 -0.08 0.00 -0.31 -0.04 7.19 6.76 1ttbB1 GLU 42 H 0.29 0.70 0.27 -0.55 8.60 9.31 1ttbB1 GLU 42 HA 0.21 0.13 0.77 -0.75 4.29 4.64 1ttbB1 GLU 42 HB2 0.10 0.02 0.14 -0.04 2.09 2.31 1ttbB1 GLU 42 HB3 0.18 -0.00 0.12 -0.04 1.99 2.25 1ttbB1 GLU 42 HG2 0.12 0.13 0.03 -0.04 2.34 2.58 1ttbB1 GLU 42 HG3 0.08 -0.08 0.02 -0.04 2.34 2.33 1ttbB1 PRO 43 HA 0.02 0.04 0.51 -0.51 4.44 4.50 1ttbB1 PRO 43 HB2 0.10 0.03 0.01 -0.04 2.28 2.38 1ttbB1 PRO 43 HB3 0.07 0.01 0.05 -0.04 2.02 2.12 1ttbB1 PRO 43 HG2 0.14 0.02 0.08 -0.04 2.03 2.24 1ttbB1 PRO 43 HG3 0.29 0.03 0.08 -0.04 2.03 2.39 1ttbB1 PRO 43 HD2 0.17 0.07 0.25 -0.04 3.68 4.13 1ttbB1 PRO 43 HD3 0.28 0.26 0.25 -0.04 3.65 4.39 1ttbB1 PHE 44 H -0.03 0.34 0.42 -0.55 8.34 8.52 1ttbB1 PHE 44 HA 0.05 0.13 0.86 -0.75 4.62 4.90 1ttbB1 PHE 44 HB2 0.12 0.01 -0.14 -0.04 3.15 3.11 1ttbB1 PHE 44 HB3 0.06 -0.02 -0.29 -0.04 3.06 2.77 1ttbB1 PHE 44 HD2 0.12 -0.01 -0.12 -0.04 7.28 7.23 1ttbB1 PHE 44 HE2 0.15 -0.00 -0.13 -0.04 7.38 7.35 1ttbB1 PHE 44 HZ 0.31 -0.05 -0.22 -0.04 7.32 7.32 1ttbB1 ALA 45 H -0.02 0.48 0.45 -0.55 8.40 8.76 1ttbB1 ALA 45 HA -0.16 0.10 0.63 -0.75 4.34 4.16 1ttbB1 ALA 45 HB3 -0.16 0.03 0.06 -0.04 1.41 1.29 1ttbB1 SER 46 H -0.14 0.32 0.34 -0.55 8.46 8.43 1ttbB1 SER 46 HA -0.23 0.20 0.64 -0.75 4.49 4.34 1ttbB1 SER 46 HB2 -0.66 0.06 0.28 -0.04 3.95 3.60 1ttbB1 SER 46 HB3 -0.35 -0.03 0.20 -0.04 3.93 3.72 1ttbB1 GLY 47 H -0.27 0.56 0.44 -0.55 8.43 8.61 1ttbB1 GLY 47 HA2 -0.11 0.02 0.43 -0.51 4.01 3.84 1ttbB1 GLY 47 HA3 -0.11 0.21 0.47 -0.51 4.01 4.06 1ttbB1 LYS 48 H -0.08 0.29 0.19 -0.55 8.42 8.27 1ttbB1 LYS 48 HA -0.07 0.33 0.79 -0.75 4.32 4.61 1ttbB1 LYS 48 HB2 -0.04 0.00 0.02 -0.04 1.87 1.81 1ttbB1 LYS 48 HB3 -0.04 -0.01 -0.10 -0.04 1.79 1.59 1ttbB1 LYS 48 HG2 -0.06 0.01 -0.41 -0.04 1.46 0.96 1ttbB1 LYS 48 HG3 -0.05 -0.02 -0.12 -0.04 1.46 1.23 1ttbB1 LYS 48 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1ttbB1 LYS 48 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1ttbB1 LYS 48 HE2 -0.02 0.00 -0.40 -0.04 2.99 2.53 1ttbB1 LYS 48 HE3 -0.02 -0.10 -0.33 -0.04 2.99 2.49 1ttbB1 THR 49 H -0.07 0.40 0.18 -0.55 8.28 8.24 1ttbB1 THR 49 HA -0.09 0.22 0.36 -0.75 4.39 4.12 1ttbB1 THR 49 HB -0.09 -0.06 -0.16 -0.04 4.32 3.97 1ttbB1 THR 49 HG23 -0.11 0.03 -0.17 -0.04 1.22 0.93 1ttbB1 SER 50 H -0.05 0.57 0.33 -0.55 8.46 8.76 1ttbB1 SER 50 HA -0.02 0.16 0.59 -0.75 4.49 4.47 1ttbB1 SER 50 HB2 0.01 -0.04 0.26 -0.04 3.95 4.14 1ttbB1 SER 50 HB3 0.00 0.20 0.23 -0.04 3.93 4.32 1ttbB1 GLU 51 H -0.00 0.22 0.20 -0.55 8.60 8.47 1ttbB1 GLU 51 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1ttbB1 GLU 51 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 1ttbB1 GLU 51 HB3 -0.00 0.06 0.05 -0.04 1.99 2.06 1ttbB1 GLU 51 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 1ttbB1 GLU 51 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1ttbB1 SER 52 H 0.00 0.03 -0.25 -0.55 8.46 7.70 1ttbB1 SER 52 HA -0.00 0.23 0.72 -0.75 4.49 4.69 1ttbB1 SER 52 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1ttbB1 SER 52 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1ttbB1 GLY 53 H -0.03 0.51 -0.54 -0.55 8.43 7.82 1ttbB1 GLY 53 HA2 -0.07 0.24 0.19 -0.51 4.01 3.86 1ttbB1 GLY 53 HA3 -0.06 0.08 0.45 -0.51 4.01 3.98 1ttbB1 GLU 54 H -0.05 -0.07 -0.18 -0.55 8.60 7.76 1ttbB1 GLU 54 HA -0.15 0.41 1.16 -0.75 4.29 4.95 1ttbB1 GLU 54 HB2 -0.03 -0.09 -0.07 -0.04 2.09 1.85 1ttbB1 GLU 54 HB3 -0.43 0.02 -0.00 -0.04 1.99 1.54 1ttbB1 GLU 54 HG2 -0.05 0.04 -0.11 -0.04 2.34 2.17 1ttbB1 GLU 54 HG3 -0.02 0.13 -0.33 -0.04 2.34 2.07 1ttbB1 LEU 55 H -0.36 0.56 0.28 -0.55 8.37 8.29 1ttbB1 LEU 55 HA -0.18 0.16 0.74 -0.75 4.35 4.32 1ttbB1 LEU 55 HB2 -0.15 -0.02 -0.18 -0.04 1.64 1.24 1ttbB1 LEU 55 HB3 -0.15 -0.06 -0.02 -0.04 1.64 1.37 1ttbB1 LEU 55 HG -0.11 -0.00 -0.45 -0.04 1.64 1.04 1ttbB1 LEU 55 HD13 -0.11 -0.04 -0.28 -0.04 0.93 0.46 1ttbB1 LEU 55 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 1ttbB1 HIS 56 H -0.08 0.32 0.12 -0.55 8.41 8.23 1ttbB1 HIS 56 HA -0.05 0.23 0.96 -0.75 4.63 5.02 1ttbB1 HIS 56 HB2 -0.04 0.09 -0.05 -0.04 3.26 3.23 1ttbB1 HIS 56 HB3 -0.04 -0.04 0.15 -0.04 3.20 3.23 1ttbB1 HIS 56 HD2 -0.03 0.11 -0.08 -0.04 6.97 6.92 1ttbB1 HIS 56 HE1 -0.03 0.03 -0.09 -0.04 7.75 7.61 1ttbB1 GLY 57 H 0.06 0.20 0.16 -0.55 8.43 8.30 1ttbB1 GLY 57 HA2 -0.01 0.33 0.19 -0.51 4.01 4.01 1ttbB1 GLY 57 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1ttbB1 LEU 58 H -0.04 0.15 -0.24 -0.55 8.37 7.70 1ttbB1 LEU 58 HA -0.07 0.01 0.36 -0.75 4.35 3.89 1ttbB1 LEU 58 HB2 -0.06 0.08 -0.08 -0.04 1.64 1.54 1ttbB1 LEU 58 HB3 -0.03 -0.03 -0.15 -0.04 1.64 1.40 1ttbB1 LEU 58 HG -0.07 0.01 -0.42 -0.04 1.64 1.12 1ttbB1 LEU 58 HD13 -0.06 0.01 -0.26 -0.04 0.93 0.58 1ttbB1 LEU 58 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.51 1ttbB1 THR 59 H -0.05 0.18 -0.08 -0.55 8.28 7.78 1ttbB1 THR 59 HA -0.06 0.23 0.26 -0.75 4.39 4.07 1ttbB1 THR 59 HB 0.10 0.07 -0.48 -0.04 4.32 3.97 1ttbB1 THR 59 HG23 -0.18 -0.00 -0.23 -0.04 1.22 0.76 1ttbB1 THR 60 H 0.07 0.19 0.19 -0.55 8.28 8.18 1ttbB1 THR 60 HA 0.02 0.34 0.85 -0.75 4.39 4.85 1ttbB1 THR 60 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 1ttbB1 THR 60 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 1ttbB1 GLU 61 H 0.06 0.19 0.17 -0.55 8.60 8.48 1ttbB1 GLU 61 HA 0.16 0.19 0.40 -0.75 4.29 4.28 1ttbB1 GLU 61 HB2 0.06 -0.09 0.13 -0.04 2.09 2.15 1ttbB1 GLU 61 HB3 0.08 0.07 -0.09 -0.04 1.99 2.01 1ttbB1 GLU 61 HG2 0.09 0.11 0.02 -0.04 2.34 2.52 1ttbB1 GLU 61 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 1ttbB1 GLU 62 H 0.07 0.02 -0.15 -0.55 8.60 7.99 1ttbB1 GLU 62 HA 0.08 0.12 0.40 -0.75 4.29 4.14 1ttbB1 GLU 62 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1ttbB1 GLU 62 HB3 0.06 -0.07 0.06 -0.04 1.99 2.00 1ttbB1 GLU 62 HG2 0.06 0.04 -0.07 -0.04 2.34 2.33 1ttbB1 GLU 62 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 1ttbB1 GLU 63 H 0.13 0.01 -0.25 -0.55 8.60 7.94 1ttbB1 GLU 63 HA 0.15 0.11 0.48 -0.75 4.29 4.28 1ttbB1 GLU 63 HB2 0.21 -0.02 0.06 -0.04 2.09 2.30 1ttbB1 GLU 63 HB3 0.22 0.05 0.09 -0.04 1.99 2.30 1ttbB1 GLU 63 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1ttbB1 GLU 63 HG3 0.07 -0.16 0.03 -0.04 2.34 2.25 1ttbB1 PHE 64 H 0.31 0.25 -0.29 -0.55 8.34 8.06 1ttbB1 PHE 64 HA 0.17 0.07 0.40 -0.75 4.62 4.50 1ttbB1 PHE 64 HB2 0.11 -0.02 0.00 -0.04 3.15 3.20 1ttbB1 PHE 64 HB3 0.07 0.01 0.14 -0.04 3.06 3.24 1ttbB1 PHE 64 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.08 1ttbB1 PHE 64 HE2 -0.85 -0.00 -0.15 -0.04 7.38 6.33 1ttbB1 PHE 64 HZ -0.53 -0.04 -0.16 -0.04 7.32 6.54 1ttbB1 VAL 65 H 0.09 0.35 0.12 -0.55 8.24 8.26 1ttbB1 VAL 65 HA -0.00 0.06 0.46 -0.75 4.13 3.89 1ttbB1 VAL 65 HB 0.00 -0.11 0.12 -0.04 2.12 2.10 1ttbB1 VAL 65 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1ttbB1 VAL 65 HG23 0.02 0.07 -0.01 -0.04 0.95 0.98 1ttbB1 GLU 66 H -0.03 0.01 0.13 -0.55 8.60 8.16 1ttbB1 GLU 66 HA -0.07 0.17 0.38 -0.75 4.29 4.01 1ttbB1 GLU 66 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.12 1ttbB1 GLU 66 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 1ttbB1 GLU 66 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 1ttbB1 GLU 66 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 1ttbB1 GLY 67 H -0.05 0.35 0.40 -0.55 8.43 8.58 1ttbB1 GLY 67 HA2 -0.14 -0.02 0.35 -0.51 4.01 3.69 1ttbB1 GLY 67 HA3 -0.27 0.20 0.60 -0.51 4.01 4.03 1ttbB1 ILE 68 H -0.28 0.19 0.23 -0.55 8.25 7.84 1ttbB1 ILE 68 HA -0.12 0.26 0.95 -0.75 4.18 4.52 1ttbB1 ILE 68 HB -0.14 -0.04 0.12 -0.04 1.89 1.79 1ttbB1 ILE 68 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1ttbB1 ILE 68 HG13 -0.10 -0.07 -0.08 -0.04 1.21 0.92 1ttbB1 ILE 68 HG23 0.18 0.01 -0.16 -0.04 0.93 0.91 1ttbB1 ILE 68 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.74 1ttbB1 TYR 69 H -0.25 0.70 0.40 -0.55 8.29 8.60 1ttbB1 TYR 69 HA -0.02 0.27 1.02 -0.75 4.56 5.08 1ttbB1 TYR 69 HB2 -1.11 -0.02 0.00 -0.04 3.06 1.90 1ttbB1 TYR 69 HB3 -0.30 0.01 0.00 -0.04 2.98 2.66 1ttbB1 TYR 69 HD2 -0.46 0.02 -0.17 -0.04 7.15 6.50 1ttbB1 TYR 69 HE2 -1.03 0.05 -0.15 -0.04 6.85 5.67 1ttbB1 LYS 70 H 0.01 0.65 0.32 -0.55 8.42 8.85 1ttbB1 LYS 70 HA -0.16 0.28 0.98 -0.75 4.32 4.67 1ttbB1 LYS 70 HB2 -1.47 -0.00 -0.14 -0.04 1.87 0.22 1ttbB1 LYS 70 HB3 -0.71 -0.07 0.02 -0.04 1.79 0.98 1ttbB1 LYS 70 HG2 -0.22 -0.02 -0.42 -0.04 1.46 0.75 1ttbB1 LYS 70 HG3 -0.30 0.02 -0.16 -0.04 1.46 0.98 1ttbB1 LYS 70 HD2 -0.44 -0.02 -0.16 -0.04 1.69 1.03 1ttbB1 LYS 70 HD3 -1.20 0.01 -0.15 -0.04 1.68 0.30 1ttbB1 LYS 70 HE2 -1.27 -0.03 -0.16 -0.04 2.99 1.49 1ttbB1 LYS 70 HE3 -0.59 -0.01 -0.17 -0.04 2.99 2.18 1ttbB1 VAL 71 H 0.07 0.78 0.33 -0.55 8.24 8.86 1ttbB1 VAL 71 HA 0.05 0.24 0.97 -0.75 4.13 4.64 1ttbB1 VAL 71 HB 0.12 -0.04 0.14 -0.04 2.12 2.29 1ttbB1 VAL 71 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.73 1ttbB1 VAL 71 HG23 0.24 0.01 -0.15 -0.04 0.95 1.01 1ttbB1 GLU 72 H 0.05 0.84 0.32 -0.55 8.60 9.27 1ttbB1 GLU 72 HA -0.04 0.25 1.09 -0.75 4.29 4.84 1ttbB1 GLU 72 HB2 -0.05 0.00 -0.05 -0.04 2.09 1.94 1ttbB1 GLU 72 HB3 0.18 0.02 0.14 -0.04 1.99 2.29 1ttbB1 GLU 72 HG2 -0.05 -0.04 -0.52 -0.04 2.34 1.68 1ttbB1 GLU 72 HG3 -0.39 0.01 -0.12 -0.04 2.34 1.80 1ttbB1 ILE 73 H -0.03 0.76 0.35 -0.55 8.25 8.78 1ttbB1 ILE 73 HA -0.02 0.30 0.98 -0.75 4.18 4.70 1ttbB1 ILE 73 HB -0.10 -0.11 0.12 -0.04 1.89 1.76 1ttbB1 ILE 73 HG12 -0.06 0.06 -0.25 -0.04 1.49 1.20 1ttbB1 ILE 73 HG13 -0.05 -0.03 -0.36 -0.04 1.21 0.74 1ttbB1 ILE 73 HG23 -0.10 0.01 -0.20 -0.04 0.93 0.59 1ttbB1 ILE 73 HD13 -0.09 -0.00 -0.16 -0.04 0.88 0.59 1ttbB1 ASP 74 H 0.02 0.75 0.23 -0.55 8.40 8.86 1ttbB1 ASP 74 HA 0.09 0.08 0.63 -0.75 4.63 4.67 1ttbB1 ASP 74 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 1ttbB1 ASP 74 HB3 0.06 0.00 0.28 -0.04 2.70 3.00 1ttbB1 THR 75 H 0.08 0.34 0.35 -0.55 8.28 8.50 1ttbB1 THR 75 HA -0.00 0.09 0.35 -0.75 4.39 4.07 1ttbB1 THR 75 HB 0.28 0.04 -0.05 -0.04 4.32 4.54 1ttbB1 THR 75 HG23 -0.08 0.05 -0.08 -0.04 1.22 1.07 1ttbB1 LYS 76 H 0.14 0.19 -0.07 -0.55 8.42 8.12 1ttbB1 LYS 76 HA 0.25 0.11 0.33 -0.75 4.32 4.26 1ttbB1 LYS 76 HB2 0.10 0.22 0.15 -0.04 1.87 2.29 1ttbB1 LYS 76 HB3 0.09 -0.06 0.13 -0.04 1.79 1.91 1ttbB1 LYS 76 HG2 0.08 -0.06 -0.08 -0.04 1.46 1.36 1ttbB1 LYS 76 HG3 0.07 0.08 0.01 -0.04 1.46 1.58 1ttbB1 LYS 76 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1ttbB1 LYS 76 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 1ttbB1 LYS 76 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ttbB1 LYS 76 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 1ttbB1 SER 77 H 0.09 0.10 -0.22 -0.55 8.46 7.88 1ttbB1 SER 77 HA 0.05 0.07 0.38 -0.75 4.49 4.24 1ttbB1 SER 77 HB2 0.05 0.06 0.10 -0.04 3.95 4.12 1ttbB1 SER 77 HB3 0.03 0.05 0.02 -0.04 3.93 3.99 1ttbB1 TYR 78 H 0.09 0.18 -0.33 -0.55 8.29 7.69 1ttbB1 TYR 78 HA -0.15 0.09 0.39 -0.75 4.56 4.14 1ttbB1 TYR 78 HB2 -0.22 0.01 0.07 -0.04 3.06 2.88 1ttbB1 TYR 78 HB3 -0.43 0.11 0.14 -0.04 2.98 2.77 1ttbB1 TYR 78 HD2 -1.08 0.06 -0.15 -0.04 7.15 5.94 1ttbB1 TYR 78 HE2 -0.74 -0.02 -0.06 -0.04 6.85 5.99 1ttbB1 TRP 79 H 0.05 0.47 -0.07 -0.55 7.97 7.88 1ttbB1 TRP 79 HA -0.10 -0.01 0.42 -0.75 4.62 4.18 1ttbB1 TRP 79 HB2 0.05 0.10 0.08 -0.04 3.23 3.42 1ttbB1 TRP 79 HB3 0.04 0.07 -0.13 -0.04 3.23 3.17 1ttbB1 TRP 79 HD1 0.13 0.05 -0.15 -0.04 7.22 7.21 1ttbB1 TRP 79 HE1 0.15 -0.01 -0.16 -0.04 10.20 10.13 1ttbB1 TRP 79 HE3 0.03 0.03 -0.04 -0.04 7.59 7.57 1ttbB1 TRP 79 HZ2 0.14 -0.06 -0.64 -0.04 7.44 6.85 1ttbB1 TRP 79 HZ3 0.10 0.02 -0.04 -0.04 7.13 7.16 1ttbB1 TRP 79 HH2 0.16 -0.14 -0.01 -0.04 7.19 7.16 1ttbB1 LYS 80 H 0.16 0.50 -0.08 -0.55 8.42 8.45 1ttbB1 LYS 80 HA 0.09 0.05 0.49 -0.75 4.32 4.20 1ttbB1 LYS 80 HB2 0.06 0.05 0.18 -0.04 1.87 2.12 1ttbB1 LYS 80 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1ttbB1 LYS 80 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 1ttbB1 LYS 80 HG3 0.10 0.07 0.11 -0.04 1.46 1.70 1ttbB1 LYS 80 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 1ttbB1 LYS 80 HD3 0.07 0.00 -0.15 -0.04 1.68 1.56 1ttbB1 LYS 80 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1ttbB1 LYS 80 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ttbB1 ALA 81 H -0.05 0.52 -0.27 -0.55 8.40 8.05 1ttbB1 ALA 81 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 1ttbB1 ALA 81 HB3 -0.13 0.05 0.12 -0.04 1.41 1.42 1ttbB1 LEU 82 H -0.07 0.32 -0.45 -0.55 8.37 7.63 1ttbB1 LEU 82 HA -0.05 0.08 0.63 -0.75 4.35 4.25 1ttbB1 LEU 82 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 1ttbB1 LEU 82 HB3 0.06 -0.08 0.07 -0.04 1.64 1.65 1ttbB1 LEU 82 HG -0.47 0.00 -0.05 -0.04 1.64 1.08 1ttbB1 LEU 82 HD13 -0.48 -0.04 -0.05 -0.04 0.93 0.32 1ttbB1 LEU 82 HD23 -0.09 0.02 -0.00 -0.04 0.89 0.77 1ttbB1 GLY 83 H 0.04 0.36 -0.38 -0.55 8.43 7.90 1ttbB1 GLY 83 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 1ttbB1 GLY 83 HA3 0.04 0.01 0.41 -0.51 4.01 3.95 1ttbB1 ILE 84 H 0.14 0.56 -0.01 -0.55 8.25 8.39 1ttbB1 ILE 84 HA 0.07 0.08 0.77 -0.75 4.18 4.35 1ttbB1 ILE 84 HB 0.36 -0.04 -0.03 -0.04 1.89 2.13 1ttbB1 ILE 84 HG12 0.09 0.05 -0.16 -0.04 1.49 1.43 1ttbB1 ILE 84 HG13 0.16 0.12 -0.55 -0.04 1.21 0.90 1ttbB1 ILE 84 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.67 1ttbB1 ILE 84 HD13 0.28 -0.03 -0.06 -0.04 0.88 1.03 1ttbB1 SER 85 H 0.04 0.14 0.08 -0.55 8.46 8.18 1ttbB1 SER 85 HA 0.04 0.15 0.57 -0.75 4.49 4.50 1ttbB1 SER 85 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1ttbB1 SER 85 HB3 0.06 -0.04 0.09 -0.04 3.93 4.00 1ttbB1 PRO 86 HA -0.36 0.12 0.72 -0.51 4.44 4.41 1ttbB1 PRO 86 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.26 1ttbB1 PRO 86 HB3 -0.07 -0.04 -0.03 -0.04 2.02 1.85 1ttbB1 PRO 86 HG2 0.05 0.07 -0.08 -0.04 2.03 2.04 1ttbB1 PRO 86 HG3 0.23 0.05 0.09 -0.04 2.03 2.36 1ttbB1 PRO 86 HD2 0.02 0.06 0.21 -0.04 3.68 3.94 1ttbB1 PRO 86 HD3 0.11 0.38 0.28 -0.04 3.65 4.38 1ttbB1 PHE 87 H -0.34 0.59 0.32 -0.55 8.34 8.36 1ttbB1 PHE 87 HA -0.43 0.13 0.54 -0.75 4.62 4.10 1ttbB1 PHE 87 HB2 -1.29 -0.02 0.09 -0.04 3.15 1.90 1ttbB1 PHE 87 HB3 -0.70 -0.01 0.24 -0.04 3.06 2.55 1ttbB1 PHE 87 HD2 -0.92 -0.01 -0.05 -0.04 7.28 6.26 1ttbB1 PHE 87 HE2 -0.12 -0.02 -0.01 -0.04 7.38 7.19 1ttbB1 PHE 87 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.19 1ttbB1 HIS 88 H 0.06 0.07 0.07 -0.55 8.41 8.07 1ttbB1 HIS 88 HA -0.25 0.10 0.38 -0.75 4.63 4.10 1ttbB1 HIS 88 HB2 0.14 -0.04 -0.08 -0.04 3.26 3.23 1ttbB1 HIS 88 HB3 0.06 0.10 0.05 -0.04 3.20 3.36 1ttbB1 HIS 88 HD2 0.25 0.01 0.02 -0.04 6.97 7.21 1ttbB1 HIS 88 HE1 0.12 0.06 -0.41 -0.04 7.75 7.48 1ttbB1 GLU 89 H -0.14 0.14 0.20 -0.55 8.60 8.25 1ttbB1 GLU 89 HA -0.04 0.13 0.54 -0.75 4.29 4.17 1ttbB1 GLU 89 HB2 -0.33 -0.02 0.15 -0.04 2.09 1.85 1ttbB1 GLU 89 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.89 1ttbB1 GLU 89 HG2 -0.16 0.04 0.07 -0.04 2.34 2.25 1ttbB1 GLU 89 HG3 -0.10 -0.00 0.04 -0.04 2.34 2.24 1ttbB1 HIS 90 H -0.23 0.32 0.09 -0.55 8.41 8.05 1ttbB1 HIS 90 HA 0.02 -0.16 0.53 -0.75 4.63 4.27 1ttbB1 HIS 90 HB2 -0.02 0.12 0.06 -0.04 3.26 3.39 1ttbB1 HIS 90 HB3 0.01 0.07 -0.01 -0.04 3.20 3.22 1ttbB1 HIS 90 HD2 -0.03 -0.02 -0.64 -0.04 6.97 6.23 1ttbB1 HIS 90 HE1 -0.03 0.03 -0.09 -0.04 7.75 7.61 1ttbB1 ALA 91 H 0.01 0.57 0.35 -0.55 8.40 8.79 1ttbB1 ALA 91 HA -0.31 0.15 0.84 -0.75 4.34 4.27 1ttbB1 ALA 91 HB3 -0.74 0.01 0.03 -0.04 1.41 0.67 1ttbB1 GLU 92 H 0.07 0.23 0.15 -0.55 8.60 8.50 1ttbB1 GLU 92 HA 0.00 0.35 1.21 -0.75 4.29 5.10 1ttbB1 GLU 92 HB2 0.11 -0.03 0.04 -0.04 2.09 2.17 1ttbB1 GLU 92 HB3 -0.00 0.02 -0.16 -0.04 1.99 1.81 1ttbB1 GLU 92 HG2 -0.13 0.04 -0.11 -0.04 2.34 2.10 1ttbB1 GLU 92 HG3 0.11 -0.07 -0.29 -0.04 2.34 2.05 1ttbB1 VAL 93 H 0.03 0.71 0.32 -0.55 8.24 8.74 1ttbB1 VAL 93 HA 0.11 0.15 0.85 -0.75 4.13 4.49 1ttbB1 VAL 93 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 1ttbB1 VAL 93 HG13 0.13 0.01 -0.20 -0.04 0.97 0.86 1ttbB1 VAL 93 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 1ttbB1 VAL 94 H 0.15 0.25 0.14 -0.55 8.24 8.23 1ttbB1 VAL 94 HA 0.07 0.39 1.06 -0.75 4.13 4.89 1ttbB1 VAL 94 HB 0.12 -0.02 0.07 -0.04 2.12 2.25 1ttbB1 VAL 94 HG13 0.22 0.01 -0.14 -0.04 0.97 1.02 1ttbB1 VAL 94 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.61 1ttbB1 PHE 95 H -0.15 0.65 0.36 -0.55 8.34 8.64 1ttbB1 PHE 95 HA 0.08 0.08 0.70 -0.75 4.62 4.73 1ttbB1 PHE 95 HB2 0.07 0.07 0.03 -0.04 3.15 3.27 1ttbB1 PHE 95 HB3 0.06 0.02 -0.31 -0.04 3.06 2.79 1ttbB1 PHE 95 HD2 -0.02 0.08 -0.44 -0.04 7.28 6.86 1ttbB1 PHE 95 HE2 -0.22 0.01 -0.22 -0.04 7.38 6.91 1ttbB1 PHE 95 HZ -0.09 0.00 -0.18 -0.04 7.32 7.01 1ttbB1 THR 96 H 0.21 0.14 0.17 -0.55 8.28 8.25 1ttbB1 THR 96 HA -0.01 0.24 0.93 -0.75 4.39 4.80 1ttbB1 THR 96 HB 0.09 -0.03 0.05 -0.04 4.32 4.39 1ttbB1 THR 96 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 1ttbB1 ALA 97 H 0.00 0.63 0.34 -0.55 8.40 8.82 1ttbB1 ALA 97 HA 0.09 0.14 0.73 -0.75 4.34 4.55 1ttbB1 ALA 97 HB3 -0.32 0.03 -0.02 -0.04 1.41 1.06 1ttbB1 ASN 98 H 0.25 0.34 0.06 -0.55 8.53 8.64 1ttbB1 ASN 98 HA 0.06 0.08 0.79 -0.75 4.76 4.94 1ttbB1 ASN 98 HB2 0.13 0.07 0.04 -0.04 2.88 3.08 1ttbB1 ASN 98 HB3 0.08 -0.14 -0.04 -0.04 2.79 2.65 1ttbB1 ASN 98 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1ttbB1 ASN 98 HD22 0.05 -0.04 -0.00 -0.04 7.74 7.71 1ttbB1 ASP 99 H 0.05 0.11 0.13 -0.55 8.40 8.13 1ttbB1 ASP 99 HA 0.08 0.21 0.41 -0.75 4.63 4.57 1ttbB1 ASP 99 HB2 0.03 -0.08 0.14 -0.04 2.71 2.76 1ttbB1 ASP 99 HB3 0.04 0.05 0.00 -0.04 2.70 2.75 1ttbB1 SER 100 H 0.05 -0.09 -0.18 -0.55 8.46 7.70 1ttbB1 SER 100 HA 0.03 0.05 0.41 -0.75 4.49 4.22 1ttbB1 SER 100 HB2 0.03 0.02 0.02 -0.04 3.95 3.97 1ttbB1 SER 100 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 1ttbB1 GLY 101 H 0.06 -0.05 -0.19 -0.55 8.43 7.70 1ttbB1 GLY 101 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1ttbB1 GLY 101 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 1ttbB1 PRO 102 HA -0.05 0.01 0.33 -0.51 4.44 4.22 1ttbB1 PRO 102 HB2 -0.17 -0.00 -0.40 -0.04 2.28 1.67 1ttbB1 PRO 102 HB3 -0.09 -0.17 -0.40 -0.04 2.02 1.32 1ttbB1 PRO 102 HG2 -0.06 0.15 -0.02 -0.04 2.03 2.05 1ttbB1 PRO 102 HG3 -0.04 -0.01 -0.01 -0.04 2.03 1.93 1ttbB1 PRO 102 HD2 -0.04 0.07 0.14 -0.04 3.68 3.81 1ttbB1 PRO 102 HD3 -0.02 0.10 0.10 -0.04 3.65 3.79 1ttbB1 ARG 103 H -0.08 0.10 0.13 -0.55 8.46 8.05 1ttbB1 ARG 103 HA 0.01 0.23 0.63 -0.75 4.34 4.46 1ttbB1 ARG 103 HB2 0.01 -0.05 -0.03 -0.04 1.90 1.79 1ttbB1 ARG 103 HB3 0.05 0.00 0.07 -0.04 1.80 1.88 1ttbB1 ARG 103 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 1ttbB1 ARG 103 HG3 -0.01 -0.11 0.15 -0.04 1.67 1.66 1ttbB1 ARG 103 HD2 0.02 -0.09 0.03 -0.04 3.22 3.14 1ttbB1 ARG 103 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 1ttbB1 ARG 104 H -0.14 0.55 0.23 -0.55 8.46 8.55 1ttbB1 ARG 104 HA 0.01 0.26 0.98 -0.75 4.34 4.83 1ttbB1 ARG 104 HB2 -0.02 -0.07 -0.07 -0.04 1.90 1.70 1ttbB1 ARG 104 HB3 -0.06 -0.06 -0.01 -0.04 1.80 1.63 1ttbB1 ARG 104 HG2 -0.03 -0.08 -0.33 -0.04 1.67 1.20 1ttbB1 ARG 104 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.63 1ttbB1 ARG 104 HD2 -0.01 0.03 0.02 -0.04 3.22 3.23 1ttbB1 ARG 104 HD3 -0.02 0.06 -0.10 -0.04 3.22 3.12 1ttbB1 TYR 105 H 0.12 0.76 0.27 -0.55 8.29 8.88 1ttbB1 TYR 105 HA -0.05 0.16 0.93 -0.75 4.56 4.84 1ttbB1 TYR 105 HB2 -0.06 0.03 0.20 -0.04 3.06 3.19 1ttbB1 TYR 105 HB3 -0.15 -0.07 -0.09 -0.04 2.98 2.64 1ttbB1 TYR 105 HD2 0.02 0.08 -0.11 -0.04 7.15 7.10 1ttbB1 TYR 105 HE2 0.19 0.02 -0.08 -0.04 6.85 6.93 1ttbB1 THR 106 H -0.02 0.64 0.29 -0.55 8.28 8.65 1ttbB1 THR 106 HA -0.03 0.25 1.03 -0.75 4.39 4.89 1ttbB1 THR 106 HB -0.03 -0.07 0.13 -0.04 4.32 4.32 1ttbB1 THR 106 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.87 1ttbB1 ILE 107 H -0.06 0.65 0.29 -0.55 8.25 8.58 1ttbB1 ILE 107 HA -0.07 0.21 0.92 -0.75 4.18 4.48 1ttbB1 ILE 107 HB -0.06 -0.03 0.17 -0.04 1.89 1.93 1ttbB1 ILE 107 HG12 -0.14 -0.01 -0.21 -0.04 1.49 1.09 1ttbB1 ILE 107 HG13 -0.10 -0.02 -0.11 -0.04 1.21 0.94 1ttbB1 ILE 107 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1ttbB1 ILE 107 HD13 -0.50 0.01 -0.16 -0.04 0.88 0.19 1ttbB1 ALA 108 H -0.03 0.67 0.33 -0.55 8.40 8.82 1ttbB1 ALA 108 HA -0.04 0.33 1.01 -0.75 4.34 4.89 1ttbB1 ALA 108 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.28 1ttbB1 THR 109 H -0.03 0.54 0.36 -0.55 8.28 8.60 1ttbB1 THR 109 HA 0.03 0.30 1.17 -0.75 4.39 5.13 1ttbB1 THR 109 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 1ttbB1 THR 109 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.97 1ttbB1 LEU 110 H 0.08 0.76 0.41 -0.55 8.37 9.07 1ttbB1 LEU 110 HA 0.04 0.13 0.91 -0.75 4.35 4.69 1ttbB1 LEU 110 HB2 0.04 0.02 -0.08 -0.04 1.64 1.58 1ttbB1 LEU 110 HB3 0.07 -0.02 0.17 -0.04 1.64 1.81 1ttbB1 LEU 110 HG 0.10 -0.01 -0.35 -0.04 1.64 1.35 1ttbB1 LEU 110 HD13 0.06 0.01 -0.19 -0.04 0.93 0.76 1ttbB1 LEU 110 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 1ttbB1 LEU 111 H 0.10 0.62 0.37 -0.55 8.37 8.91 1ttbB1 LEU 111 HA 0.29 0.20 0.99 -0.75 4.35 5.07 1ttbB1 LEU 111 HB2 0.13 -0.03 0.24 -0.04 1.64 1.93 1ttbB1 LEU 111 HB3 0.52 0.04 -0.01 -0.04 1.64 2.14 1ttbB1 LEU 111 HG -0.07 0.09 -0.02 -0.04 1.64 1.61 1ttbB1 LEU 111 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.43 1ttbB1 LEU 111 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.70 1ttbB1 SER 112 H 0.31 0.76 0.45 -0.55 8.46 9.44 1ttbB1 SER 112 HA 0.16 0.09 0.69 -0.75 4.49 4.67 1ttbB1 SER 112 HB2 0.09 -0.01 0.05 -0.04 3.95 4.03 1ttbB1 SER 112 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1ttbB1 PRO 113 HA -1.20 0.08 0.36 -0.51 4.44 3.17 1ttbB1 PRO 113 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 1ttbB1 PRO 113 HB3 -0.46 0.18 0.01 -0.04 2.02 1.71 1ttbB1 PRO 113 HG2 -0.34 0.09 0.06 -0.04 2.03 1.80 1ttbB1 PRO 113 HG3 -1.24 0.06 -0.00 -0.04 2.03 0.81 1ttbB1 PRO 113 HD2 -0.24 0.13 0.21 -0.04 3.68 3.73 1ttbB1 PRO 113 HD3 -0.76 0.10 0.15 -0.04 3.65 3.10 1ttbB1 TYR 114 H 0.08 0.11 -0.13 -0.55 8.29 7.80 1ttbB1 TYR 114 HA 0.01 0.13 0.96 -0.75 4.56 4.90 1ttbB1 TYR 114 HB2 -0.11 -0.00 0.05 -0.04 3.06 2.96 1ttbB1 TYR 114 HB3 -0.19 0.02 0.19 -0.04 2.98 2.96 1ttbB1 TYR 114 HD2 -0.26 -0.06 -0.05 -0.04 7.15 6.74 1ttbB1 TYR 114 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.82 1ttbB1 SER 115 H 0.16 0.34 -0.27 -0.55 8.46 8.14 1ttbB1 SER 115 HA 0.14 0.12 0.67 -0.75 4.49 4.67 1ttbB1 SER 115 HB2 0.05 0.08 -0.35 -0.04 3.95 3.69 1ttbB1 SER 115 HB3 0.07 -0.08 -0.11 -0.04 3.93 3.77 1ttbB1 TYR 116 H -0.26 0.30 0.23 -0.55 8.29 8.02 1ttbB1 TYR 116 HA 0.06 0.31 0.67 -0.75 4.56 4.85 1ttbB1 TYR 116 HB2 0.02 0.06 0.11 -0.04 3.06 3.20 1ttbB1 TYR 116 HB3 0.03 0.03 0.03 -0.04 2.98 3.03 1ttbB1 TYR 116 HD2 -0.24 0.01 -0.28 -0.04 7.15 6.60 1ttbB1 TYR 116 HE2 -0.39 0.04 -0.01 -0.04 6.85 6.44 1ttbB1 SER 117 H 0.17 0.52 0.36 -0.55 8.46 8.97 1ttbB1 SER 117 HA 0.02 0.20 0.96 -0.75 4.49 4.91 1ttbB1 SER 117 HB2 0.05 0.00 0.06 -0.04 3.95 4.03 1ttbB1 SER 117 HB3 0.03 0.05 0.04 -0.04 3.93 4.02 1ttbB1 THR 118 H 0.07 0.26 0.21 -0.55 8.28 8.28 1ttbB1 THR 118 HA 0.06 0.34 1.06 -0.75 4.39 5.10 1ttbB1 THR 118 HB 0.16 -0.06 -0.15 -0.04 4.32 4.24 1ttbB1 THR 118 HG23 0.12 -0.00 -0.03 -0.04 1.22 1.28 1ttbB1 THR 119 H 0.01 0.73 0.40 -0.55 8.28 8.87 1ttbB1 THR 119 HA 0.01 0.15 0.83 -0.75 4.39 4.62 1ttbB1 THR 119 HB 0.01 0.00 -0.16 -0.04 4.32 4.13 1ttbB1 THR 119 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1ttbB1 ALA 120 H -0.01 0.20 0.20 -0.55 8.40 8.24 1ttbB1 ALA 120 HA -0.05 0.32 1.06 -0.75 4.34 4.91 1ttbB1 ALA 120 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.32 1ttbB1 VAL 121 H -0.03 0.74 0.30 -0.55 8.24 8.69 1ttbB1 VAL 121 HA -0.03 0.13 0.84 -0.75 4.13 4.31 1ttbB1 VAL 121 HB -0.03 -0.01 0.15 -0.04 2.12 2.19 1ttbB1 VAL 121 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1ttbB1 VAL 121 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 1ttbB1 VAL 122 H -0.06 0.19 0.07 -0.55 8.24 7.89 1ttbB1 VAL 122 HA -0.21 0.42 1.01 -0.75 4.13 4.60 1ttbB1 VAL 122 HB -0.10 -0.05 0.12 -0.04 2.12 2.05 1ttbB1 VAL 122 HG13 -0.41 -0.00 -0.21 -0.04 0.97 0.30 1ttbB1 VAL 122 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.69 1ttbB1 THR 123 H -0.15 0.64 0.25 -0.55 8.28 8.47 1ttbB1 THR 123 HA -0.07 0.15 0.94 -0.75 4.39 4.66 1ttbB1 THR 123 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 1ttbB1 THR 123 HG23 -0.04 -0.01 -0.29 -0.04 1.22 0.84 1ttbB1 ASN 124 H -0.04 0.17 0.14 -0.55 8.53 8.26 1ttbB1 ASN 124 HA -0.03 0.07 0.76 -0.75 4.76 4.80 1ttbB1 ASN 124 HB2 -0.02 0.00 0.04 -0.04 2.88 2.87 1ttbB1 ASN 124 HB3 -0.02 0.06 0.17 -0.04 2.79 2.96 1ttbB1 ASN 124 HD21 -0.03 0.07 -0.03 -0.04 7.03 7.01 1ttbB1 ASN 124 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 1ttbB1 PRO 125 HA -0.01 0.00 0.39 -0.51 4.44 4.31 1ttbB1 PRO 125 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.29 1ttbB1 PRO 125 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1ttbB1 PRO 125 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.97 1ttbB1 PRO 125 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 1ttbB1 PRO 125 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 1ttbB1 PRO 125 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 1ttbB1 LYS 126 H -0.01 0.12 -0.07 -0.55 8.42 7.91 1ttbB1 LYS 126 HA -0.01 0.01 0.33 -0.75 4.32 3.90 1ttbB1 LYS 126 HB2 -0.01 -0.06 -0.22 -0.04 1.87 1.54 1ttbB1 LYS 126 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 1ttbB1 LYS 126 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 1ttbB1 LYS 126 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1ttbB1 LYS 126 HD2 -0.02 0.07 -0.42 -0.04 1.69 1.29 1ttbB1 LYS 126 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 1ttbB1 LYS 126 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.85 1ttbB1 LYS 126 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.81 1ttbB1 GLU 127 H -0.01 0.49 0.46 -0.55 8.60 8.99 1ttbB1 GLU 127 HA -0.01 0.19 0.64 -0.75 4.29 4.35 1ttbB1 GLU 127 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1ttbB1 GLU 127 HB3 -0.01 0.03 0.11 -0.04 1.99 2.07 1ttbB1 GLU 127 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1ttbB1 GLU 127 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34