============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 24 1.000 19.398 -9.895 -4.212 -99.200 -91.000 TRP 32 1.040 16.600 -12.543 0.856 -99.200 -91.000 TRP6 32 1.020 18.690 -13.497 1.423 -99.200 -91.000 PHE 35 1.000 27.741 -8.322 0.064 -99.200 -91.000 PHE 43 1.000 38.814 -15.792 -20.303 -99.200 -91.000 HIS 47 0.900 38.146 -11.491 -12.904 -99.200 -91.000 PHE 55 1.000 31.100 -13.332 1.493 -99.200 -91.000 TYR 60 0.840 26.812 -12.770 2.202 -99.200 -91.000 PHE 64 1.000 24.702 -17.996 -10.622 -99.200 -91.000 TYR 69 0.840 23.419 -16.760 -21.435 -99.200 -91.000 TRP 70 1.040 19.325 -19.318 -22.153 -99.200 -91.000 TRP6 70 1.020 21.336 -20.485 -22.547 -99.200 -91.000 PHE 78 1.000 7.321 -22.250 -21.120 -99.200 -91.000 HIS 79 0.900 11.081 -14.670 -20.886 -99.200 -91.000 TYR 81 0.840 15.065 -15.072 -12.070 -99.200 -91.000 PHE 86 1.000 26.785 -18.573 -0.479 -99.200 -91.000 HIS 93 0.900 36.558 -13.515 8.549 -99.200 -91.000 HIS 95 0.900 39.074 -16.355 -0.228 -99.200 -91.000 TYR 96 0.840 31.748 -19.290 1.389 -99.200 -91.000 PHE 105 1.000 12.437 -24.870 -21.311 -99.200 -91.000 TYR 107 0.840 18.835 -21.641 -15.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tfpA1 CYS 10 HA -0.10 -0.05 0.20 -0.75 4.58 3.88 1tfpA1 CYS 10 HB2 -0.12 0.01 -0.04 -0.04 2.97 2.77 1tfpA1 CYS 10 HB3 -0.07 0.18 0.21 -0.04 2.97 3.25 1tfpA1 PRO 11 HA -0.78 0.12 0.73 -0.51 4.44 4.00 1tfpA1 PRO 11 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1tfpA1 PRO 11 HB3 0.08 0.07 0.13 -0.04 2.02 2.26 1tfpA1 PRO 11 HG2 -0.27 -0.05 -0.09 -0.04 2.03 1.58 1tfpA1 PRO 11 HG3 0.08 0.08 -0.30 -0.04 2.03 1.85 1tfpA1 PRO 11 HD2 -0.10 0.23 0.10 -0.04 3.68 3.88 1tfpA1 PRO 11 HD3 -0.06 0.03 0.04 -0.04 3.65 3.61 1tfpA1 LEU 12 H -0.31 0.11 -0.15 -0.55 8.37 7.47 1tfpA1 LEU 12 HA -0.21 0.25 1.01 -0.75 4.35 4.64 1tfpA1 LEU 12 HB2 -1.10 0.02 -0.14 -0.04 1.64 0.39 1tfpA1 LEU 12 HB3 -0.40 -0.09 0.06 -0.04 1.64 1.17 1tfpA1 LEU 12 HG -0.14 -0.01 -0.37 -0.04 1.64 1.09 1tfpA1 LEU 12 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 1tfpA1 LEU 12 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.49 1tfpA1 MET 13 H -0.07 0.81 0.33 -0.55 8.47 8.98 1tfpA1 MET 13 HA -0.07 0.13 1.02 -0.75 4.52 4.84 1tfpA1 MET 13 HB2 -0.04 0.07 0.06 -0.04 2.15 2.19 1tfpA1 MET 13 HB3 -0.04 0.03 0.02 -0.04 2.03 2.01 1tfpA1 MET 13 HG2 -0.04 -0.01 0.10 -0.04 2.63 2.63 1tfpA1 MET 13 HG3 -0.08 0.01 -0.29 -0.04 2.56 2.15 1tfpA1 MET 13 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 1tfpA1 VAL 14 H -0.04 0.20 0.28 -0.55 8.24 8.13 1tfpA1 VAL 14 HA 0.06 0.31 0.90 -0.75 4.13 4.65 1tfpA1 VAL 14 HB 0.00 -0.10 0.07 -0.04 2.12 2.05 1tfpA1 VAL 14 HG13 0.18 0.02 -0.15 -0.04 0.97 0.98 1tfpA1 VAL 14 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1tfpA1 LYS 15 H 0.06 0.40 0.20 -0.55 8.42 8.52 1tfpA1 LYS 15 HA 0.01 0.33 0.81 -0.75 4.32 4.72 1tfpA1 LYS 15 HB2 -0.00 0.03 -0.14 -0.04 1.87 1.71 1tfpA1 LYS 15 HB3 -0.00 -0.09 0.12 -0.04 1.79 1.78 1tfpA1 LYS 15 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 1tfpA1 LYS 15 HG3 -0.00 -0.04 -0.15 -0.04 1.46 1.22 1tfpA1 LYS 15 HD2 0.02 0.13 0.03 -0.04 1.69 1.83 1tfpA1 LYS 15 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1tfpA1 LYS 15 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.87 1tfpA1 LYS 15 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.83 1tfpA1 VAL 16 H 0.00 0.70 0.38 -0.55 8.24 8.77 1tfpA1 VAL 16 HA -0.12 0.24 1.05 -0.75 4.13 4.55 1tfpA1 VAL 16 HB -0.05 0.01 0.19 -0.04 2.12 2.23 1tfpA1 VAL 16 HG13 -0.21 -0.01 -0.11 -0.04 0.97 0.59 1tfpA1 VAL 16 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 1tfpA1 LEU 17 H -0.11 0.64 0.43 -0.55 8.37 8.79 1tfpA1 LEU 17 HA -0.02 0.14 0.98 -0.75 4.35 4.70 1tfpA1 LEU 17 HB2 -0.04 0.12 0.12 -0.04 1.64 1.80 1tfpA1 LEU 17 HB3 -0.01 -0.05 -0.13 -0.04 1.64 1.41 1tfpA1 LEU 17 HG 0.01 -0.00 -0.18 -0.04 1.64 1.43 1tfpA1 LEU 17 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 1tfpA1 LEU 17 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1tfpA1 ASP 18 H 0.03 0.89 0.21 -0.55 8.40 8.99 1tfpA1 ASP 18 HA 0.14 0.12 0.89 -0.75 4.63 5.02 1tfpA1 ASP 18 HB2 0.11 0.01 -0.03 -0.04 2.71 2.76 1tfpA1 ASP 18 HB3 0.12 0.16 0.14 -0.04 2.70 3.07 1tfpA1 ALA 19 H 0.16 0.73 0.35 -0.55 8.40 9.09 1tfpA1 ALA 19 HA 0.05 0.07 0.33 -0.75 4.34 4.04 1tfpA1 ALA 19 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1tfpA1 VAL 20 H 0.27 0.07 -0.10 -0.55 8.24 7.94 1tfpA1 VAL 20 HA 0.03 0.17 0.67 -0.75 4.13 4.25 1tfpA1 VAL 20 HB 0.41 -0.04 0.04 -0.04 2.12 2.48 1tfpA1 VAL 20 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 1tfpA1 VAL 20 HG23 -0.34 0.00 0.07 -0.04 0.95 0.64 1tfpA1 ARG 21 H 0.21 -0.00 -0.17 -0.55 8.46 7.93 1tfpA1 ARG 21 HA 0.08 0.23 0.81 -0.75 4.34 4.71 1tfpA1 ARG 21 HB2 0.12 -0.01 -0.03 -0.04 1.90 1.93 1tfpA1 ARG 21 HB3 0.06 0.05 0.03 -0.04 1.80 1.90 1tfpA1 ARG 21 HG2 0.10 0.07 -0.09 -0.04 1.67 1.72 1tfpA1 ARG 21 HG3 0.23 -0.14 -0.15 -0.04 1.67 1.57 1tfpA1 ARG 21 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1tfpA1 ARG 21 HD3 0.03 0.04 -0.03 -0.04 3.22 3.21 1tfpA1 GLY 22 H 0.09 0.25 -0.03 -0.55 8.43 8.19 1tfpA1 GLY 22 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 1tfpA1 GLY 22 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1tfpA1 SER 23 H 0.05 0.27 0.15 -0.55 8.46 8.39 1tfpA1 SER 23 HA 0.03 0.09 0.57 -0.75 4.49 4.43 1tfpA1 SER 23 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1tfpA1 SER 23 HB3 0.02 0.21 -0.36 -0.04 3.93 3.76 1tfpA1 PRO 24 HA 0.02 0.17 0.48 -0.51 4.44 4.60 1tfpA1 PRO 24 HB2 -0.01 0.05 -0.26 -0.04 2.28 2.02 1tfpA1 PRO 24 HB3 0.06 0.11 -0.56 -0.04 2.02 1.59 1tfpA1 PRO 24 HG2 0.15 0.05 0.09 -0.04 2.03 2.28 1tfpA1 PRO 24 HG3 0.09 0.04 0.02 -0.04 2.03 2.14 1tfpA1 PRO 24 HD2 -0.00 0.15 0.19 -0.04 3.68 3.98 1tfpA1 PRO 24 HD3 0.05 0.12 0.21 -0.04 3.65 3.99 1tfpA1 ALA 25 H -0.02 0.61 0.17 -0.55 8.40 8.61 1tfpA1 ALA 25 HA 0.05 0.16 0.81 -0.75 4.34 4.60 1tfpA1 ALA 25 HB3 -0.17 -0.02 -0.13 -0.04 1.41 1.04 1tfpA1 ALA 26 H 0.04 0.21 0.07 -0.55 8.40 8.18 1tfpA1 ALA 26 HA -0.01 0.22 0.63 -0.75 4.34 4.42 1tfpA1 ALA 26 HB3 -0.04 0.00 -0.12 -0.04 1.41 1.20 1tfpA1 ASN 27 H -0.01 0.68 0.06 -0.55 8.53 8.71 1tfpA1 ASN 27 HA -0.01 0.07 0.23 -0.75 4.76 4.30 1tfpA1 ASN 27 HB2 -0.02 -0.06 -0.39 -0.04 2.88 2.37 1tfpA1 ASN 27 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 1tfpA1 ASN 27 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1tfpA1 ASN 27 HD22 -0.02 -0.02 0.15 -0.04 7.74 7.81 1tfpA1 VAL 28 H 0.01 0.08 -0.45 -0.55 8.24 7.33 1tfpA1 VAL 28 HA 0.04 0.13 0.60 -0.75 4.13 4.14 1tfpA1 VAL 28 HB -0.24 0.02 -0.08 -0.04 2.12 1.78 1tfpA1 VAL 28 HG13 -0.14 0.03 -0.26 -0.04 0.97 0.57 1tfpA1 VAL 28 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.64 1tfpA1 ALA 29 H -0.01 0.24 0.20 -0.55 8.40 8.28 1tfpA1 ALA 29 HA -0.03 0.15 0.78 -0.75 4.34 4.49 1tfpA1 ALA 29 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 1tfpA1 VAL 30 H -0.06 0.44 0.23 -0.55 8.24 8.30 1tfpA1 VAL 30 HA -0.16 0.27 0.97 -0.75 4.13 4.46 1tfpA1 VAL 30 HB -0.08 -0.09 -0.02 -0.04 2.12 1.89 1tfpA1 VAL 30 HG13 -0.24 -0.01 -0.29 -0.04 0.97 0.38 1tfpA1 VAL 30 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.69 1tfpA1 LYS 31 H -0.16 0.62 0.35 -0.55 8.42 8.67 1tfpA1 LYS 31 HA -0.18 0.19 1.09 -0.75 4.32 4.67 1tfpA1 LYS 31 HB2 0.04 -0.06 0.16 -0.04 1.87 1.96 1tfpA1 LYS 31 HB3 -0.33 0.07 0.04 -0.04 1.79 1.53 1tfpA1 LYS 31 HG2 -0.10 0.06 -0.06 -0.04 1.46 1.32 1tfpA1 LYS 31 HG3 -0.08 -0.05 -0.24 -0.04 1.46 1.04 1tfpA1 LYS 31 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1tfpA1 LYS 31 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1tfpA1 LYS 31 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1tfpA1 LYS 31 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1tfpA1 VAL 32 H -0.22 0.42 0.14 -0.55 8.24 8.03 1tfpA1 VAL 32 HA -0.01 0.41 1.18 -0.75 4.13 4.95 1tfpA1 VAL 32 HB 0.17 -0.17 0.05 -0.04 2.12 2.13 1tfpA1 VAL 32 HG13 0.12 0.02 -0.13 -0.04 0.97 0.93 1tfpA1 VAL 32 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 1tfpA1 PHE 33 H 0.22 0.37 0.40 -0.55 8.34 8.78 1tfpA1 PHE 33 HA 0.20 0.21 1.04 -0.75 4.62 5.32 1tfpA1 PHE 33 HB2 -0.19 -0.10 -0.05 -0.04 3.15 2.77 1tfpA1 PHE 33 HB3 0.36 0.08 -0.09 -0.04 3.06 3.37 1tfpA1 PHE 33 HD2 -0.03 0.16 -0.25 -0.04 7.28 7.11 1tfpA1 PHE 33 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.16 1tfpA1 PHE 33 HZ -0.06 -0.02 -0.09 -0.04 7.32 7.11 1tfpA1 LYS 34 H 0.40 0.69 0.25 -0.55 8.42 9.21 1tfpA1 LYS 34 HA -0.22 0.31 0.95 -0.75 4.32 4.61 1tfpA1 LYS 34 HB2 -0.14 -0.03 -0.14 -0.04 1.87 1.51 1tfpA1 LYS 34 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1tfpA1 LYS 34 HG2 -0.29 0.03 -0.16 -0.04 1.46 1.00 1tfpA1 LYS 34 HG3 -0.89 0.03 -0.05 -0.04 1.46 0.52 1tfpA1 LYS 34 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1tfpA1 LYS 34 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 1tfpA1 LYS 34 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1tfpA1 LYS 34 HE3 -0.14 -0.02 -0.05 -0.04 2.99 2.75 1tfpA1 LYS 35 H -0.35 0.61 0.22 -0.55 8.42 8.35 1tfpA1 LYS 35 HA -0.93 0.13 0.69 -0.75 4.32 3.45 1tfpA1 LYS 35 HB2 -2.37 -0.02 -0.05 -0.04 1.87 -0.62 1tfpA1 LYS 35 HB3 -0.66 -0.08 0.18 -0.04 1.79 1.19 1tfpA1 LYS 35 HG2 -0.51 0.12 -0.24 -0.04 1.46 0.79 1tfpA1 LYS 35 HG3 -0.96 -0.00 -0.25 -0.04 1.46 0.20 1tfpA1 LYS 35 HD2 -0.37 -0.06 -0.04 -0.04 1.69 1.18 1tfpA1 LYS 35 HD3 -0.32 0.01 -0.07 -0.04 1.68 1.25 1tfpA1 LYS 35 HE2 -0.67 -0.03 -0.12 -0.04 2.99 2.14 1tfpA1 LYS 35 HE3 -0.15 -0.02 -0.07 -0.04 2.99 2.72 1tfpA1 ALA 36 H -0.27 0.67 0.37 -0.55 8.40 8.63 1tfpA1 ALA 36 HA -0.14 0.12 0.57 -0.75 4.34 4.14 1tfpA1 ALA 36 HB3 -0.09 -0.01 0.15 -0.04 1.41 1.42 1tfpA1 ALA 37 H -0.10 0.19 0.18 -0.55 8.40 8.12 1tfpA1 ALA 37 HA -0.12 0.13 0.35 -0.75 4.34 3.94 1tfpA1 ALA 37 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 1tfpA1 ASP 38 H -0.11 -0.02 -0.64 -0.55 8.40 7.08 1tfpA1 ASP 38 HA -0.07 0.16 0.51 -0.75 4.63 4.47 1tfpA1 ASP 38 HB2 -0.08 -0.05 -0.07 -0.04 2.71 2.48 1tfpA1 ASP 38 HB3 -0.05 0.05 0.09 -0.04 2.70 2.75 1tfpA1 GLY 39 H -0.19 0.56 -0.36 -0.55 8.43 7.91 1tfpA1 GLY 39 HA2 -0.26 0.03 0.20 -0.51 4.01 3.47 1tfpA1 GLY 39 HA3 -0.15 0.08 0.38 -0.51 4.01 3.81 1tfpA1 THR 40 H -0.21 -0.01 -0.29 -0.55 8.28 7.21 1tfpA1 THR 40 HA -0.17 0.20 0.79 -0.75 4.39 4.46 1tfpA1 THR 40 HB -0.06 0.11 -0.16 -0.04 4.32 4.17 1tfpA1 THR 40 HG23 -0.07 -0.05 -0.10 -0.04 1.22 0.96 1tfpA1 TRP 41 H 0.07 0.18 0.10 -0.55 7.97 7.77 1tfpA1 TRP 41 HA -0.00 0.20 0.72 -0.75 4.62 4.79 1tfpA1 TRP 41 HB2 -0.12 -0.01 0.12 -0.04 3.23 3.17 1tfpA1 TRP 41 HB3 -0.08 0.02 -0.11 -0.04 3.23 3.02 1tfpA1 TRP 41 HD1 -0.12 0.01 -0.02 -0.04 7.22 7.05 1tfpA1 TRP 41 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.01 1tfpA1 TRP 41 HE3 0.04 0.02 -0.62 -0.04 7.59 6.99 1tfpA1 TRP 41 HZ2 -0.06 0.01 -0.16 -0.04 7.44 7.19 1tfpA1 TRP 41 HZ3 -0.16 0.17 -0.39 -0.04 7.13 6.70 1tfpA1 TRP 41 HH2 -0.11 0.00 -0.42 -0.04 7.19 6.62 1tfpA1 GLN 42 H 0.17 0.67 0.43 -0.55 8.47 9.20 1tfpA1 GLN 42 HA 0.17 0.05 0.63 -0.75 4.36 4.46 1tfpA1 GLN 42 HB2 0.06 -0.02 0.19 -0.04 2.15 2.35 1tfpA1 GLN 42 HB3 0.14 0.08 0.03 -0.04 2.02 2.22 1tfpA1 GLN 42 HG2 0.06 0.02 0.05 -0.04 2.40 2.49 1tfpA1 GLN 42 HG3 0.08 -0.00 0.13 -0.04 2.39 2.55 1tfpA1 GLN 42 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 1tfpA1 GLN 42 HE22 0.03 0.03 0.03 -0.04 7.69 7.73 1tfpA1 ASP 43 H 0.16 0.09 0.20 -0.55 8.40 8.30 1tfpA1 ASP 43 HA -0.08 0.08 0.59 -0.75 4.63 4.47 1tfpA1 ASP 43 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1tfpA1 ASP 43 HB3 0.04 -0.03 0.15 -0.04 2.70 2.82 1tfpA1 PHE 44 H -0.06 0.51 0.40 -0.55 8.34 8.63 1tfpA1 PHE 44 HA 0.02 0.18 0.92 -0.75 4.62 4.99 1tfpA1 PHE 44 HB2 0.11 -0.02 -0.25 -0.04 3.15 2.94 1tfpA1 PHE 44 HB3 0.06 -0.08 -0.28 -0.04 3.06 2.71 1tfpA1 PHE 44 HD2 0.11 -0.03 -0.18 -0.04 7.28 7.13 1tfpA1 PHE 44 HE2 0.17 0.02 -0.11 -0.04 7.38 7.41 1tfpA1 PHE 44 HZ 0.35 -0.05 -0.28 -0.04 7.32 7.30 1tfpA1 ALA 45 H 0.14 0.18 0.25 -0.55 8.40 8.43 1tfpA1 ALA 45 HA -0.10 0.27 0.75 -0.75 4.34 4.50 1tfpA1 ALA 45 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 1tfpA1 THR 46 H -0.05 0.35 0.20 -0.55 8.28 8.23 1tfpA1 THR 46 HA -0.10 0.16 0.60 -0.75 4.39 4.30 1tfpA1 THR 46 HB -0.13 0.17 0.31 -0.04 4.32 4.62 1tfpA1 THR 46 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.91 1tfpA1 GLY 47 H -0.07 0.56 0.38 -0.55 8.43 8.76 1tfpA1 GLY 47 HA2 -0.04 0.13 0.43 -0.51 4.01 4.03 1tfpA1 GLY 47 HA3 -0.04 0.00 0.41 -0.51 4.01 3.87 1tfpA1 LYS 48 H -0.03 0.29 0.12 -0.55 8.42 8.25 1tfpA1 LYS 48 HA -0.02 0.20 0.63 -0.75 4.32 4.38 1tfpA1 LYS 48 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 1tfpA1 LYS 48 HB3 -0.02 0.01 -0.09 -0.04 1.79 1.65 1tfpA1 LYS 48 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.27 1tfpA1 LYS 48 HG3 -0.03 0.01 -0.32 -0.04 1.46 1.09 1tfpA1 LYS 48 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 1tfpA1 LYS 48 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 1tfpA1 LYS 48 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1tfpA1 LYS 48 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1tfpA1 THR 49 H -0.01 0.46 0.08 -0.55 8.28 8.26 1tfpA1 THR 49 HA -0.02 0.11 0.18 -0.75 4.39 3.90 1tfpA1 THR 49 HB -0.01 0.02 0.15 -0.04 4.32 4.44 1tfpA1 THR 49 HG23 0.01 0.01 -0.15 -0.04 1.22 1.06 1tfpA1 THR 50 H -0.01 0.47 0.38 -0.55 8.28 8.57 1tfpA1 THR 50 HA -0.00 0.21 0.77 -0.75 4.39 4.62 1tfpA1 THR 50 HB 0.07 -0.06 0.23 -0.04 4.32 4.52 1tfpA1 THR 50 HG23 0.07 0.07 0.12 -0.04 1.22 1.44 1tfpA1 GLU 51 H -0.07 0.21 0.16 -0.55 8.60 8.36 1tfpA1 GLU 51 HA -0.15 0.09 0.28 -0.75 4.29 3.76 1tfpA1 GLU 51 HB2 -0.37 0.07 0.14 -0.04 2.09 1.89 1tfpA1 GLU 51 HB3 -0.18 0.02 0.13 -0.04 1.99 1.92 1tfpA1 GLU 51 HG2 -0.15 -0.05 0.06 -0.04 2.34 2.17 1tfpA1 GLU 51 HG3 -0.98 0.03 -0.28 -0.04 2.34 1.07 1tfpA1 PHE 52 H 0.04 -0.08 -0.79 -0.55 8.34 6.97 1tfpA1 PHE 52 HA 0.01 0.27 0.80 -0.75 4.62 4.95 1tfpA1 PHE 52 HB2 0.03 -0.08 0.01 -0.04 3.15 3.07 1tfpA1 PHE 52 HB3 0.02 0.05 0.14 -0.04 3.06 3.23 1tfpA1 PHE 52 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.25 1tfpA1 PHE 52 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1tfpA1 PHE 52 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1tfpA1 GLY 53 H 0.01 0.59 -0.12 -0.55 8.43 8.37 1tfpA1 GLY 53 HA2 0.00 0.36 0.44 -0.51 4.01 4.30 1tfpA1 GLY 53 HA3 0.02 0.14 0.58 -0.51 4.01 4.24 1tfpA1 GLU 54 H 0.03 -0.06 -0.18 -0.55 8.60 7.83 1tfpA1 GLU 54 HA -0.06 0.36 0.91 -0.75 4.29 4.74 1tfpA1 GLU 54 HB2 -0.12 -0.14 -0.07 -0.04 2.09 1.72 1tfpA1 GLU 54 HB3 -0.33 0.06 0.03 -0.04 1.99 1.71 1tfpA1 GLU 54 HG2 -0.03 0.16 0.09 -0.04 2.34 2.51 1tfpA1 GLU 54 HG3 0.03 0.17 -0.34 -0.04 2.34 2.15 1tfpA1 ILE 55 H -0.17 0.32 0.22 -0.55 8.25 8.06 1tfpA1 ILE 55 HA -0.10 0.17 0.76 -0.75 4.18 4.25 1tfpA1 ILE 55 HB -0.08 -0.03 0.05 -0.04 1.89 1.80 1tfpA1 ILE 55 HG12 -0.04 0.07 -0.44 -0.04 1.49 1.03 1tfpA1 ILE 55 HG13 -0.04 -0.06 -0.38 -0.04 1.21 0.69 1tfpA1 ILE 55 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.64 1tfpA1 ILE 55 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.60 1tfpA1 HIS 56 H -0.01 0.22 0.08 -0.55 8.41 8.16 1tfpA1 HIS 56 HA -0.02 0.17 1.09 -0.75 4.63 5.12 1tfpA1 HIS 56 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 1tfpA1 HIS 56 HB3 -0.01 0.05 -0.01 -0.04 3.20 3.19 1tfpA1 HIS 56 HD2 -0.02 0.05 0.05 -0.04 6.97 7.01 1tfpA1 HIS 56 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.65 1tfpA1 GLU 57 H 0.07 0.18 0.14 -0.55 8.60 8.44 1tfpA1 GLU 57 HA 0.01 0.05 0.34 -0.75 4.29 3.94 1tfpA1 GLU 57 HB2 0.03 0.22 -0.07 -0.04 2.09 2.23 1tfpA1 GLU 57 HB3 0.00 0.01 0.21 -0.04 1.99 2.17 1tfpA1 GLU 57 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1tfpA1 GLU 57 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1tfpA1 LEU 58 H -0.03 0.11 0.03 -0.55 8.37 7.93 1tfpA1 LEU 58 HA -0.03 0.11 0.44 -0.75 4.35 4.12 1tfpA1 LEU 58 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 1tfpA1 LEU 58 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.54 1tfpA1 LEU 58 HG -0.05 -0.05 -0.13 -0.04 1.64 1.37 1tfpA1 LEU 58 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1tfpA1 LEU 58 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1tfpA1 THR 59 H -0.03 0.15 0.12 -0.55 8.28 7.97 1tfpA1 THR 59 HA -0.04 0.23 0.69 -0.75 4.39 4.51 1tfpA1 THR 59 HB 0.17 0.07 -0.23 -0.04 4.32 4.29 1tfpA1 THR 59 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.04 1tfpA1 THR 60 H 0.02 0.16 0.15 -0.55 8.28 8.06 1tfpA1 THR 60 HA 0.01 0.25 0.90 -0.75 4.39 4.80 1tfpA1 THR 60 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1tfpA1 THR 60 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 1tfpA1 GLU 61 H 0.03 0.22 0.19 -0.55 8.60 8.49 1tfpA1 GLU 61 HA 0.09 0.12 0.30 -0.75 4.29 4.05 1tfpA1 GLU 61 HB2 0.05 -0.05 0.17 -0.04 2.09 2.23 1tfpA1 GLU 61 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 1tfpA1 GLU 61 HG2 0.08 -0.02 0.05 -0.04 2.34 2.40 1tfpA1 GLU 61 HG3 0.13 0.02 0.02 -0.04 2.34 2.47 1tfpA1 GLU 62 H 0.04 -0.03 -0.33 -0.55 8.60 7.73 1tfpA1 GLU 62 HA 0.03 0.21 0.54 -0.75 4.29 4.31 1tfpA1 GLU 62 HB2 0.03 0.05 -0.02 -0.04 2.09 2.11 1tfpA1 GLU 62 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1tfpA1 GLU 62 HG2 0.03 -0.15 -0.01 -0.04 2.34 2.17 1tfpA1 GLU 62 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 1tfpA1 GLN 63 H 0.08 0.14 -0.24 -0.55 8.47 7.90 1tfpA1 GLN 63 HA 0.08 0.15 0.60 -0.75 4.36 4.43 1tfpA1 GLN 63 HB2 0.01 -0.06 0.08 -0.04 2.15 2.15 1tfpA1 GLN 63 HB3 0.07 -0.17 0.17 -0.04 2.02 2.04 1tfpA1 GLN 63 HG2 -0.17 0.01 0.04 -0.04 2.40 2.24 1tfpA1 GLN 63 HG3 -0.14 0.03 -0.05 -0.04 2.39 2.20 1tfpA1 GLN 63 HE21 -0.06 -0.01 0.03 -0.04 6.97 6.89 1tfpA1 GLN 63 HE22 -0.21 0.06 0.04 -0.04 7.69 7.53 1tfpA1 PHE 64 H 0.27 0.48 -0.11 -0.55 8.34 8.43 1tfpA1 PHE 64 HA 0.37 0.05 0.50 -0.75 4.62 4.79 1tfpA1 PHE 64 HB2 0.13 -0.13 -0.07 -0.04 3.15 3.04 1tfpA1 PHE 64 HB3 0.02 0.04 0.06 -0.04 3.06 3.15 1tfpA1 PHE 64 HD2 -0.22 0.01 -0.11 -0.04 7.28 6.93 1tfpA1 PHE 64 HE2 -1.09 -0.05 -0.19 -0.04 7.38 6.01 1tfpA1 PHE 64 HZ -0.69 -0.09 -0.17 -0.04 7.32 6.34 1tfpA1 VAL 65 H 0.09 0.19 0.10 -0.55 8.24 8.07 1tfpA1 VAL 65 HA -0.08 0.19 0.71 -0.75 4.13 4.19 1tfpA1 VAL 65 HB 0.02 -0.05 0.13 -0.04 2.12 2.17 1tfpA1 VAL 65 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 1tfpA1 VAL 65 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1tfpA1 GLU 66 H 0.01 0.06 0.16 -0.55 8.60 8.29 1tfpA1 GLU 66 HA -0.04 0.40 0.64 -0.75 4.29 4.54 1tfpA1 GLU 66 HB2 -0.01 -0.12 0.12 -0.04 2.09 2.04 1tfpA1 GLU 66 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1tfpA1 GLU 66 HG2 0.09 0.22 0.29 -0.04 2.34 2.89 1tfpA1 GLU 66 HG3 0.08 -0.14 0.21 -0.04 2.34 2.45 1tfpA1 GLY 67 H -0.04 0.47 0.29 -0.55 8.43 8.59 1tfpA1 GLY 67 HA2 -0.16 -0.00 0.31 -0.51 4.01 3.65 1tfpA1 GLY 67 HA3 -0.31 0.11 0.38 -0.51 4.01 3.68 1tfpA1 VAL 68 H -0.28 0.21 0.19 -0.55 8.24 7.82 1tfpA1 VAL 68 HA -0.10 0.13 0.90 -0.75 4.13 4.30 1tfpA1 VAL 68 HB -0.24 -0.05 0.18 -0.04 2.12 1.97 1tfpA1 VAL 68 HG13 0.24 0.02 -0.16 -0.04 0.97 1.02 1tfpA1 VAL 68 HG23 -0.09 -0.00 -0.01 -0.04 0.95 0.80 1tfpA1 TYR 69 H -0.18 0.59 0.39 -0.55 8.29 8.54 1tfpA1 TYR 69 HA 0.11 0.38 1.13 -0.75 4.56 5.42 1tfpA1 TYR 69 HB2 -0.97 -0.07 0.03 -0.04 3.06 2.02 1tfpA1 TYR 69 HB3 -0.27 -0.05 -0.01 -0.04 2.98 2.61 1tfpA1 TYR 69 HD2 -0.47 0.00 -0.10 -0.04 7.15 6.54 1tfpA1 TYR 69 HE2 -1.30 0.12 -0.08 -0.04 6.85 5.55 1tfpA1 ARG 70 H 0.06 0.44 0.29 -0.55 8.46 8.70 1tfpA1 ARG 70 HA -0.14 0.38 1.14 -0.75 4.34 4.96 1tfpA1 ARG 70 HB2 -1.47 0.03 -0.13 -0.04 1.90 0.29 1tfpA1 ARG 70 HB3 -0.81 -0.07 0.06 -0.04 1.80 0.94 1tfpA1 ARG 70 HG2 -0.31 -0.04 -0.31 -0.04 1.67 0.96 1tfpA1 ARG 70 HG3 -0.32 0.07 -0.07 -0.04 1.67 1.31 1tfpA1 ARG 70 HD2 -0.57 0.00 -0.14 -0.04 3.22 2.47 1tfpA1 ARG 70 HD3 -1.66 -0.00 -0.12 -0.04 3.22 1.39 1tfpA1 VAL 71 H 0.08 0.52 0.25 -0.55 8.24 8.54 1tfpA1 VAL 71 HA -0.04 0.22 0.95 -0.75 4.13 4.51 1tfpA1 VAL 71 HB 0.06 -0.04 0.12 -0.04 2.12 2.22 1tfpA1 VAL 71 HG13 -0.43 -0.00 -0.21 -0.04 0.97 0.29 1tfpA1 VAL 71 HG23 0.26 -0.00 -0.18 -0.04 0.95 1.00 1tfpA1 GLU 72 H -0.06 0.81 0.32 -0.55 8.60 9.12 1tfpA1 GLU 72 HA -0.01 0.25 1.02 -0.75 4.29 4.80 1tfpA1 GLU 72 HB2 0.03 -0.01 -0.04 -0.04 2.09 2.03 1tfpA1 GLU 72 HB3 0.11 0.04 0.20 -0.04 1.99 2.29 1tfpA1 GLU 72 HG2 -0.12 -0.09 -0.42 -0.04 2.34 1.66 1tfpA1 GLU 72 HG3 0.06 0.04 -0.18 -0.04 2.34 2.22 1tfpA1 PHE 73 H 0.22 0.65 0.24 -0.55 8.34 8.90 1tfpA1 PHE 73 HA -0.00 0.17 0.71 -0.75 4.62 4.75 1tfpA1 PHE 73 HB2 0.14 -0.04 0.19 -0.04 3.15 3.41 1tfpA1 PHE 73 HB3 0.06 -0.01 0.02 -0.04 3.06 3.09 1tfpA1 PHE 73 HD2 0.04 0.05 -0.15 -0.04 7.28 7.17 1tfpA1 PHE 73 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.18 1tfpA1 PHE 73 HZ 0.00 0.05 -0.17 -0.04 7.32 7.16 1tfpA1 ASP 74 H -0.07 0.47 0.10 -0.55 8.40 8.35 1tfpA1 ASP 74 HA -0.34 -0.03 0.45 -0.75 4.63 3.95 1tfpA1 ASP 74 HB2 -0.25 0.02 0.04 -0.04 2.71 2.49 1tfpA1 ASP 74 HB3 -0.13 0.05 0.20 -0.04 2.70 2.78 1tfpA1 THR 75 H 0.10 0.25 0.31 -0.55 8.28 8.39 1tfpA1 THR 75 HA 0.04 0.11 0.77 -0.75 4.39 4.56 1tfpA1 THR 75 HB 0.26 -0.04 0.16 -0.04 4.32 4.67 1tfpA1 THR 75 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 1tfpA1 SER 76 H 0.03 0.09 -0.15 -0.55 8.46 7.89 1tfpA1 SER 76 HA 0.17 0.15 0.22 -0.75 4.49 4.28 1tfpA1 SER 76 HB2 -0.05 -0.06 0.03 -0.04 3.95 3.83 1tfpA1 SER 76 HB3 -0.09 0.08 -0.00 -0.04 3.93 3.87 1tfpA1 SER 77 H 0.00 0.07 -0.29 -0.55 8.46 7.70 1tfpA1 SER 77 HA 0.03 0.25 0.86 -0.75 4.49 4.86 1tfpA1 SER 77 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1tfpA1 SER 77 HB3 -0.07 0.05 -0.04 -0.04 3.93 3.82 1tfpA1 TYR 78 H 0.08 0.32 -0.23 -0.55 8.29 7.91 1tfpA1 TYR 78 HA -0.22 0.09 0.35 -0.75 4.56 4.02 1tfpA1 TYR 78 HB2 -0.27 -0.02 0.13 -0.04 3.06 2.86 1tfpA1 TYR 78 HB3 -0.58 0.12 0.11 -0.04 2.98 2.59 1tfpA1 TYR 78 HD2 -1.93 0.02 -0.17 -0.04 7.15 5.03 1tfpA1 TYR 78 HE2 -1.23 0.04 -0.10 -0.04 6.85 5.52 1tfpA1 TRP 79 H 0.17 0.22 -0.36 -0.55 7.97 7.45 1tfpA1 TRP 79 HA -0.13 0.24 0.81 -0.75 4.62 4.78 1tfpA1 TRP 79 HB2 0.07 -0.10 0.12 -0.04 3.23 3.27 1tfpA1 TRP 79 HB3 0.04 -0.01 0.15 -0.04 3.23 3.37 1tfpA1 TRP 79 HD1 0.17 0.13 0.01 -0.04 7.22 7.49 1tfpA1 TRP 79 HE1 0.19 0.14 -0.18 -0.04 10.20 10.30 1tfpA1 TRP 79 HE3 0.05 0.03 -0.06 -0.04 7.59 7.57 1tfpA1 TRP 79 HZ2 -0.09 -0.05 -0.49 -0.04 7.44 6.77 1tfpA1 TRP 79 HZ3 0.15 -0.04 -0.05 -0.04 7.13 7.15 1tfpA1 TRP 79 HH2 0.08 -0.01 -0.11 -0.04 7.19 7.12 1tfpA1 LYS 80 H 0.01 0.70 -0.31 -0.55 8.42 8.27 1tfpA1 LYS 80 HA 0.10 0.04 0.44 -0.75 4.32 4.14 1tfpA1 LYS 80 HB2 0.02 0.12 0.22 -0.04 1.87 2.19 1tfpA1 LYS 80 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1tfpA1 LYS 80 HG2 0.03 0.01 -0.04 -0.04 1.46 1.41 1tfpA1 LYS 80 HG3 0.06 -0.00 0.06 -0.04 1.46 1.53 1tfpA1 LYS 80 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1tfpA1 LYS 80 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1tfpA1 LYS 80 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1tfpA1 LYS 80 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1tfpA1 GLY 81 H -0.03 0.18 -0.07 -0.55 8.43 7.96 1tfpA1 GLY 81 HA2 0.00 0.09 0.31 -0.51 4.01 3.91 1tfpA1 GLY 81 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 1tfpA1 LEU 82 H 0.08 0.09 -0.55 -0.55 8.37 7.44 1tfpA1 LEU 82 HA 0.05 0.16 0.64 -0.75 4.35 4.44 1tfpA1 LEU 82 HB2 0.20 -0.03 0.04 -0.04 1.64 1.81 1tfpA1 LEU 82 HB3 0.11 0.02 -0.12 -0.04 1.64 1.61 1tfpA1 LEU 82 HG 0.11 0.04 -0.01 -0.04 1.64 1.73 1tfpA1 LEU 82 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 1tfpA1 LEU 82 HD23 0.36 -0.02 -0.03 -0.04 0.89 1.15 1tfpA1 GLY 83 H 0.08 0.29 -0.12 -0.55 8.43 8.13 1tfpA1 GLY 83 HA2 0.05 0.02 0.28 -0.51 4.01 3.85 1tfpA1 GLY 83 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1tfpA1 LEU 84 H 0.12 0.21 0.04 -0.55 8.37 8.20 1tfpA1 LEU 84 HA 0.03 0.35 1.13 -0.75 4.35 5.10 1tfpA1 LEU 84 HB2 0.07 -0.06 0.09 -0.04 1.64 1.70 1tfpA1 LEU 84 HB3 -0.14 -0.05 -0.05 -0.04 1.64 1.35 1tfpA1 LEU 84 HG 0.06 0.03 -0.36 -0.04 1.64 1.33 1tfpA1 LEU 84 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1tfpA1 LEU 84 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 1tfpA1 SER 85 H 0.12 0.09 0.07 -0.55 8.46 8.19 1tfpA1 SER 85 HA -0.13 0.35 1.20 -0.75 4.49 5.15 1tfpA1 SER 85 HB2 -0.19 -0.02 0.10 -0.04 3.95 3.80 1tfpA1 SER 85 HB3 0.18 0.02 0.24 -0.04 3.93 4.34 1tfpA1 PRO 86 HA -0.31 0.12 0.29 -0.51 4.44 4.02 1tfpA1 PRO 86 HB2 -0.44 0.03 0.06 -0.04 2.28 1.89 1tfpA1 PRO 86 HB3 -0.21 0.04 0.01 -0.04 2.02 1.82 1tfpA1 PRO 86 HG2 -1.18 0.02 0.01 -0.04 2.03 0.83 1tfpA1 PRO 86 HG3 -0.30 0.07 0.05 -0.04 2.03 1.80 1tfpA1 PRO 86 HD2 -0.08 0.03 0.24 -0.04 3.68 3.83 1tfpA1 PRO 86 HD3 -0.06 0.40 0.07 -0.04 3.65 4.02 1tfpA1 PHE 87 H -0.40 0.07 -0.29 -0.55 8.34 7.17 1tfpA1 PHE 87 HA -0.14 0.22 0.69 -0.75 4.62 4.63 1tfpA1 PHE 87 HB2 -0.15 -0.02 0.02 -0.04 3.15 2.96 1tfpA1 PHE 87 HB3 -0.04 0.02 0.11 -0.04 3.06 3.11 1tfpA1 PHE 87 HD2 0.25 0.03 -0.01 -0.04 7.28 7.51 1tfpA1 PHE 87 HE2 0.12 0.01 -0.02 -0.04 7.38 7.45 1tfpA1 PHE 87 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1tfpA1 HIS 88 H -0.07 0.27 -0.34 -0.55 8.41 7.73 1tfpA1 HIS 88 HA 0.08 0.12 0.37 -0.75 4.63 4.45 1tfpA1 HIS 88 HB2 0.07 0.12 -0.10 -0.04 3.26 3.31 1tfpA1 HIS 88 HB3 0.10 -0.11 0.15 -0.04 3.20 3.29 1tfpA1 HIS 88 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.88 1tfpA1 HIS 88 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.65 1tfpA1 GLU 89 H 0.11 0.08 0.01 -0.55 8.60 8.26 1tfpA1 GLU 89 HA -0.08 0.17 0.48 -0.75 4.29 4.10 1tfpA1 GLU 89 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 1tfpA1 GLU 89 HB3 -0.14 -0.01 -0.16 -0.04 1.99 1.64 1tfpA1 GLU 89 HG2 -0.08 0.04 -0.05 -0.04 2.34 2.21 1tfpA1 GLU 89 HG3 -0.07 -0.04 -0.05 -0.04 2.34 2.13 1tfpA1 TYR 90 H -0.38 0.36 0.24 -0.55 8.29 7.97 1tfpA1 TYR 90 HA -0.47 0.09 0.47 -0.75 4.56 3.89 1tfpA1 TYR 90 HB2 0.01 0.21 0.23 -0.04 3.06 3.46 1tfpA1 TYR 90 HB3 0.00 -0.01 -0.12 -0.04 2.98 2.81 1tfpA1 TYR 90 HD2 -0.01 0.05 -0.30 -0.04 7.15 6.84 1tfpA1 TYR 90 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.69 1tfpA1 ALA 91 H 0.22 0.26 0.19 -0.55 8.40 8.52 1tfpA1 ALA 91 HA -0.02 0.21 0.89 -0.75 4.34 4.66 1tfpA1 ALA 91 HB3 0.05 0.03 -0.09 -0.04 1.41 1.36 1tfpA1 ASP 92 H 0.06 0.25 0.20 -0.55 8.40 8.36 1tfpA1 ASP 92 HA 0.08 0.27 0.96 -0.75 4.63 5.19 1tfpA1 ASP 92 HB2 -0.02 -0.00 -0.06 -0.04 2.71 2.58 1tfpA1 ASP 92 HB3 -0.08 0.03 -0.14 -0.04 2.70 2.47 1tfpA1 VAL 93 H 0.06 0.40 0.25 -0.55 8.24 8.41 1tfpA1 VAL 93 HA 0.13 0.17 0.79 -0.75 4.13 4.46 1tfpA1 VAL 93 HB 0.24 -0.09 0.02 -0.04 2.12 2.24 1tfpA1 VAL 93 HG13 0.15 0.01 -0.09 -0.04 0.97 0.99 1tfpA1 VAL 93 HG23 0.27 0.05 -0.22 -0.04 0.95 1.01 1tfpA1 VAL 94 H 0.16 0.26 0.04 -0.55 8.24 8.15 1tfpA1 VAL 94 HA 0.09 0.40 1.08 -0.75 4.13 4.94 1tfpA1 VAL 94 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 1tfpA1 VAL 94 HG13 0.22 0.02 -0.10 -0.04 0.97 1.07 1tfpA1 VAL 94 HG23 -0.11 -0.02 -0.27 -0.04 0.95 0.51 1tfpA1 PHE 95 H 0.05 0.29 0.15 -0.55 8.34 8.27 1tfpA1 PHE 95 HA 0.10 0.21 0.88 -0.75 4.62 5.06 1tfpA1 PHE 95 HB2 0.11 0.03 0.03 -0.04 3.15 3.27 1tfpA1 PHE 95 HB3 0.10 0.01 -0.06 -0.04 3.06 3.07 1tfpA1 PHE 95 HD2 -0.01 -0.02 -0.28 -0.04 7.28 6.93 1tfpA1 PHE 95 HE2 -0.34 -0.00 -0.19 -0.04 7.38 6.81 1tfpA1 PHE 95 HZ -0.14 0.01 -0.17 -0.04 7.32 6.98 1tfpA1 THR 96 H 0.21 0.19 0.11 -0.55 8.28 8.25 1tfpA1 THR 96 HA -0.03 0.16 0.85 -0.75 4.39 4.61 1tfpA1 THR 96 HB 0.10 -0.01 0.15 -0.04 4.32 4.52 1tfpA1 THR 96 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.98 1tfpA1 ALA 97 H -0.04 0.83 0.27 -0.55 8.40 8.91 1tfpA1 ALA 97 HA -0.05 0.02 0.50 -0.75 4.34 4.06 1tfpA1 ALA 97 HB3 -0.31 0.04 0.00 -0.04 1.41 1.10 1tfpA1 ASN 98 H 0.25 0.18 0.11 -0.55 8.53 8.53 1tfpA1 ASN 98 HA 0.20 0.02 0.15 -0.75 4.76 4.37 1tfpA1 ASN 98 HB2 0.03 0.23 0.04 -0.04 2.88 3.14 1tfpA1 ASN 98 HB3 0.22 0.25 0.21 -0.04 2.79 3.43 1tfpA1 ASN 98 HD21 0.50 0.04 -0.18 -0.04 7.03 7.34 1tfpA1 ASN 98 HD22 -0.33 0.20 -0.44 -0.04 7.74 7.13 1tfpA1 ASP 99 H 0.11 0.12 -0.18 -0.55 8.40 7.90 1tfpA1 ASP 99 HA 0.04 0.17 0.55 -0.75 4.63 4.63 1tfpA1 ASP 99 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1tfpA1 ASP 99 HB3 0.06 -0.04 -0.09 -0.04 2.70 2.59 1tfpA1 SER 100 H 0.08 0.11 -0.70 -0.55 8.46 7.41 1tfpA1 SER 100 HA 0.03 0.05 0.29 -0.75 4.49 4.10 1tfpA1 SER 100 HB2 0.05 0.22 -0.01 -0.04 3.95 4.17 1tfpA1 SER 100 HB3 0.07 -0.05 0.02 -0.04 3.93 3.92 1tfpA1 GLY 101 H -0.00 0.15 0.05 -0.55 8.43 8.09 1tfpA1 GLY 101 HA2 -0.09 0.04 0.28 -0.51 4.01 3.73 1tfpA1 GLY 101 HA3 0.01 0.13 0.57 -0.51 4.01 4.21 1tfpA1 HIS 102 H 0.10 0.27 0.21 -0.55 8.41 8.45 1tfpA1 HIS 102 HA 0.13 0.14 0.79 -0.75 4.63 4.94 1tfpA1 HIS 102 HB2 0.07 -0.06 0.11 -0.04 3.26 3.35 1tfpA1 HIS 102 HB3 0.12 0.07 -0.01 -0.04 3.20 3.34 1tfpA1 HIS 102 HD2 0.06 -0.03 -0.02 -0.04 6.97 6.93 1tfpA1 HIS 102 HE1 0.04 -0.04 0.04 -0.04 7.75 7.75 1tfpA1 ARG 103 H 0.37 0.18 0.09 -0.55 8.46 8.55 1tfpA1 ARG 103 HA 0.10 0.25 0.88 -0.75 4.34 4.81 1tfpA1 ARG 103 HB2 0.24 -0.07 -0.09 -0.04 1.90 1.94 1tfpA1 ARG 103 HB3 -0.16 -0.04 0.13 -0.04 1.80 1.69 1tfpA1 ARG 103 HG2 -0.05 0.02 0.09 -0.04 1.67 1.70 1tfpA1 ARG 103 HG3 0.05 0.22 -0.11 -0.04 1.67 1.79 1tfpA1 ARG 103 HD2 0.12 -0.05 -0.15 -0.04 3.22 3.11 1tfpA1 ARG 103 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.05 1tfpA1 HIS 104 H -0.03 0.04 0.25 -0.55 8.41 8.12 1tfpA1 HIS 104 HA 0.11 0.35 0.98 -0.75 4.63 5.31 1tfpA1 HIS 104 HB2 -0.05 -0.18 0.13 -0.04 3.26 3.12 1tfpA1 HIS 104 HB3 -0.03 0.10 0.05 -0.04 3.20 3.28 1tfpA1 HIS 104 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1tfpA1 HIS 104 HE1 0.04 -0.06 -0.10 -0.04 7.75 7.59 1tfpA1 TYR 105 H 0.15 0.91 0.42 -0.55 8.29 9.22 1tfpA1 TYR 105 HA -0.01 0.21 1.01 -0.75 4.56 5.01 1tfpA1 TYR 105 HB2 -0.08 -0.01 0.05 -0.04 3.06 2.99 1tfpA1 TYR 105 HB3 -0.20 -0.04 -0.11 -0.04 2.98 2.59 1tfpA1 TYR 105 HD2 0.02 0.07 -0.22 -0.04 7.15 6.98 1tfpA1 TYR 105 HE2 0.28 0.02 -0.19 -0.04 6.85 6.92 1tfpA1 THR 106 H -0.03 0.36 0.13 -0.55 8.28 8.20 1tfpA1 THR 106 HA -0.01 0.36 0.93 -0.75 4.39 4.92 1tfpA1 THR 106 HB -0.02 -0.05 0.16 -0.04 4.32 4.37 1tfpA1 THR 106 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1tfpA1 ILE 107 H 0.01 0.61 0.20 -0.55 8.25 8.52 1tfpA1 ILE 107 HA -0.01 0.20 0.88 -0.75 4.18 4.49 1tfpA1 ILE 107 HB 0.16 -0.03 0.16 -0.04 1.89 2.13 1tfpA1 ILE 107 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.26 1tfpA1 ILE 107 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.03 1tfpA1 ILE 107 HG23 0.28 -0.01 -0.18 -0.04 0.93 0.98 1tfpA1 ILE 107 HD13 -0.49 0.00 -0.16 -0.04 0.88 0.19 1tfpA1 ALA 108 H -0.00 0.76 0.27 -0.55 8.40 8.88 1tfpA1 ALA 108 HA -0.02 0.18 0.92 -0.75 4.34 4.67 1tfpA1 ALA 108 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1tfpA1 ALA 109 H -0.16 0.40 0.27 -0.55 8.40 8.37 1tfpA1 ALA 109 HA -0.23 0.45 1.20 -0.75 4.34 5.01 1tfpA1 ALA 109 HB3 -0.92 -0.04 -0.03 -0.04 1.41 0.39 1tfpA1 LEU 110 H -0.18 0.55 0.37 -0.55 8.37 8.57 1tfpA1 LEU 110 HA -0.11 0.15 1.01 -0.75 4.35 4.65 1tfpA1 LEU 110 HB2 -0.07 0.02 -0.07 -0.04 1.64 1.48 1tfpA1 LEU 110 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.64 1tfpA1 LEU 110 HG -0.05 -0.00 -0.21 -0.04 1.64 1.34 1tfpA1 LEU 110 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.84 1tfpA1 LEU 110 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.74 1tfpA1 LEU 111 H -0.09 0.70 0.39 -0.55 8.37 8.82 1tfpA1 LEU 111 HA -0.41 0.24 1.00 -0.75 4.35 4.42 1tfpA1 LEU 111 HB2 0.00 -0.08 0.06 -0.04 1.64 1.58 1tfpA1 LEU 111 HB3 0.03 0.05 -0.02 -0.04 1.64 1.66 1tfpA1 LEU 111 HG -0.26 0.03 -0.08 -0.04 1.64 1.29 1tfpA1 LEU 111 HD13 -0.60 -0.00 -0.12 -0.04 0.93 0.16 1tfpA1 LEU 111 HD23 -0.24 0.01 -0.20 -0.04 0.89 0.41 1tfpA1 SER 112 H -0.29 0.53 0.30 -0.55 8.46 8.45 1tfpA1 SER 112 HA -0.33 0.07 0.69 -0.75 4.49 4.16 1tfpA1 SER 112 HB2 -0.10 -0.03 0.09 -0.04 3.95 3.87 1tfpA1 SER 112 HB3 -0.14 -0.00 0.08 -0.04 3.93 3.83 1tfpA1 PRO 113 HA -0.80 0.04 0.36 -0.51 4.44 3.54 1tfpA1 PRO 113 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 1tfpA1 PRO 113 HB3 -0.31 0.05 -0.10 -0.04 2.02 1.62 1tfpA1 PRO 113 HG2 -0.38 0.13 0.05 -0.04 2.03 1.79 1tfpA1 PRO 113 HG3 -1.19 -0.01 0.04 -0.04 2.03 0.84 1tfpA1 PRO 113 HD2 -0.37 0.13 0.18 -0.04 3.68 3.58 1tfpA1 PRO 113 HD3 -1.12 0.09 0.18 -0.04 3.65 2.76 1tfpA1 PHE 114 H 0.13 0.05 -0.21 -0.55 8.34 7.76 1tfpA1 PHE 114 HA 0.14 0.25 0.99 -0.75 4.62 5.25 1tfpA1 PHE 114 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1tfpA1 PHE 114 HB3 0.04 0.03 0.10 -0.04 3.06 3.19 1tfpA1 PHE 114 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 1tfpA1 PHE 114 HE2 0.24 0.08 0.01 -0.04 7.38 7.67 1tfpA1 PHE 114 HZ 0.22 0.01 0.03 -0.04 7.32 7.54 1tfpA1 SER 115 H 0.06 0.11 -0.16 -0.55 8.46 7.92 1tfpA1 SER 115 HA 0.24 0.22 0.97 -0.75 4.49 5.16 1tfpA1 SER 115 HB2 0.09 0.03 -0.23 -0.04 3.95 3.80 1tfpA1 SER 115 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 1tfpA1 TYR 116 H 0.27 0.24 0.17 -0.55 8.29 8.42 1tfpA1 TYR 116 HA 0.01 0.34 0.99 -0.75 4.56 5.15 1tfpA1 TYR 116 HB2 0.04 0.02 -0.02 -0.04 3.06 3.06 1tfpA1 TYR 116 HB3 0.02 -0.04 -0.13 -0.04 2.98 2.79 1tfpA1 TYR 116 HD2 0.05 -0.08 -0.29 -0.04 7.15 6.79 1tfpA1 TYR 116 HE2 0.10 0.07 -0.17 -0.04 6.85 6.80 1tfpA1 SER 117 H -0.03 0.26 0.15 -0.55 8.46 8.29 1tfpA1 SER 117 HA 0.02 0.18 0.77 -0.75 4.49 4.71 1tfpA1 SER 117 HB2 -0.01 0.04 -0.12 -0.04 3.95 3.82 1tfpA1 SER 117 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 1tfpA1 THR 118 H 0.02 0.30 0.17 -0.55 8.28 8.22 1tfpA1 THR 118 HA -0.07 0.33 0.99 -0.75 4.39 4.89 1tfpA1 THR 118 HB 0.11 0.00 -0.10 -0.04 4.32 4.29 1tfpA1 THR 118 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.87 1tfpA1 THR 119 H -0.02 0.84 0.33 -0.55 8.28 8.87 1tfpA1 THR 119 HA 0.00 0.14 0.93 -0.75 4.39 4.72 1tfpA1 THR 119 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1tfpA1 THR 119 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.10 1tfpA1 ALA 120 H -0.01 0.21 0.15 -0.55 8.40 8.21 1tfpA1 ALA 120 HA -0.07 0.27 1.02 -0.75 4.34 4.81 1tfpA1 ALA 120 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.29 1tfpA1 VAL 121 H -0.04 0.71 0.26 -0.55 8.24 8.62 1tfpA1 VAL 121 HA -0.03 0.15 0.88 -0.75 4.13 4.37 1tfpA1 VAL 121 HB -0.03 -0.03 0.22 -0.04 2.12 2.24 1tfpA1 VAL 121 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.77 1tfpA1 VAL 121 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1tfpA1 VAL 122 H -0.06 0.22 0.06 -0.55 8.24 7.91 1tfpA1 VAL 122 HA -0.34 0.19 0.88 -0.75 4.13 4.11 1tfpA1 VAL 122 HB -0.07 0.02 0.09 -0.04 2.12 2.12 1tfpA1 VAL 122 HG13 -0.36 0.01 -0.06 -0.04 0.97 0.52 1tfpA1 VAL 122 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1tfpA1 SER 123 H -0.24 0.49 0.25 -0.55 8.46 8.41 1tfpA1 SER 123 HA -0.07 0.15 0.47 -0.75 4.49 4.28 1tfpA1 SER 123 HB2 -0.05 -0.00 0.02 -0.04 3.95 3.88 1tfpA1 SER 123 HB3 -0.05 0.08 -0.11 -0.04 3.93 3.81