============================================================================= 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. TRP 32 1.040 -62.544 0.716 -20.988 -99.200 -91.000 TRP6 32 1.020 -63.047 -1.135 -22.363 -99.200 -91.000 HIS 47 0.900 -80.809 -17.087 -15.339 -99.200 -91.000 PHE 55 1.000 -73.114 -8.197 -26.477 -99.200 -91.000 TYR 60 0.840 -70.173 -4.785 -25.791 -99.200 -91.000 PHE 64 1.000 -66.337 -12.362 -15.241 -99.200 -91.000 TYR 69 0.840 -65.735 -17.406 -5.335 -99.200 -91.000 TRP 70 1.040 -60.303 -16.952 -5.837 -99.200 -91.000 TRP6 70 1.020 -60.929 -19.200 -5.465 -99.200 -91.000 PHE 78 1.000 -50.982 -13.309 -9.902 -99.200 -91.000 HIS 79 0.900 -55.167 -13.995 -11.877 -99.200 -91.000 PHE 86 1.000 -66.962 -10.104 -25.246 -99.200 -91.000 HIS 89 0.900 -66.988 -9.782 -34.076 -99.200 -91.000 HIS 93 0.900 -79.964 -16.329 -35.368 -99.200 -91.000 HIS 95 0.900 -78.213 -14.379 -28.201 -99.200 -91.000 TYR 96 0.840 -70.090 -13.116 -28.436 -99.200 -91.000 PHE 105 1.000 -51.250 -17.114 -5.989 -99.200 -91.000 TYR 107 0.840 -58.456 -14.881 -14.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sn0B1 CYS 10 HA -0.14 0.01 0.25 -0.75 4.58 3.95 1sn0B1 CYS 10 HB2 -0.06 -0.02 0.08 -0.04 2.97 2.92 1sn0B1 CYS 10 HB3 -0.08 0.01 0.02 -0.04 2.97 2.87 1sn0B1 PRO 11 HA -1.09 0.12 0.49 -0.51 4.44 3.45 1sn0B1 PRO 11 HB2 -0.26 0.05 -0.05 -0.04 2.28 1.98 1sn0B1 PRO 11 HB3 -0.13 0.03 0.04 -0.04 2.02 1.92 1sn0B1 PRO 11 HG2 -0.44 0.03 -0.19 -0.04 2.03 1.39 1sn0B1 PRO 11 HG3 -0.09 0.00 -0.40 -0.04 2.03 1.50 1sn0B1 PRO 11 HD2 -0.21 0.20 0.09 -0.04 3.68 3.72 1sn0B1 PRO 11 HD3 -0.18 0.04 0.05 -0.04 3.65 3.52 1sn0B1 LEU 12 H -0.32 0.13 -0.25 -0.55 8.37 7.39 1sn0B1 LEU 12 HA -0.18 0.25 0.96 -0.75 4.35 4.63 1sn0B1 LEU 12 HB2 -1.00 0.04 -0.20 -0.04 1.64 0.45 1sn0B1 LEU 12 HB3 -0.41 -0.08 0.02 -0.04 1.64 1.13 1sn0B1 LEU 12 HG -0.14 -0.01 -0.33 -0.04 1.64 1.12 1sn0B1 LEU 12 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 1sn0B1 LEU 12 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.52 1sn0B1 MET 13 H -0.04 0.82 0.36 -0.55 8.47 9.06 1sn0B1 MET 13 HA -0.02 0.16 0.94 -0.75 4.52 4.84 1sn0B1 MET 13 HB2 0.00 0.05 0.06 -0.04 2.15 2.23 1sn0B1 MET 13 HB3 0.02 -0.00 0.06 -0.04 2.03 2.06 1sn0B1 MET 13 HG2 0.02 -0.05 -0.00 -0.04 2.63 2.55 1sn0B1 MET 13 HG3 -0.05 -0.02 -0.39 -0.04 2.56 2.07 1sn0B1 MET 13 HE3 0.04 0.02 -0.19 -0.04 2.10 1.92 1sn0B1 VAL 14 H 0.02 0.16 0.25 -0.55 8.24 8.11 1sn0B1 VAL 14 HA 0.03 0.18 0.97 -0.75 4.13 4.56 1sn0B1 VAL 14 HB 0.14 0.08 0.07 -0.04 2.12 2.37 1sn0B1 VAL 14 HG13 0.10 -0.00 -0.24 -0.04 0.97 0.78 1sn0B1 VAL 14 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1sn0B1 LYS 15 H -0.02 0.67 0.21 -0.55 8.42 8.72 1sn0B1 LYS 15 HA -0.03 0.26 0.69 -0.75 4.32 4.48 1sn0B1 LYS 15 HB2 -0.01 0.01 -0.16 -0.04 1.87 1.67 1sn0B1 LYS 15 HB3 -0.03 -0.08 0.05 -0.04 1.79 1.69 1sn0B1 LYS 15 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1sn0B1 LYS 15 HG3 -0.03 -0.02 -0.26 -0.04 1.46 1.11 1sn0B1 LYS 15 HD2 -0.03 0.10 0.03 -0.04 1.69 1.75 1sn0B1 LYS 15 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.55 1sn0B1 LYS 15 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1sn0B1 LYS 15 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1sn0B1 ILE 16 H -0.08 0.53 0.31 -0.55 8.25 8.47 1sn0B1 ILE 16 HA -0.16 0.30 1.22 -0.75 4.18 4.78 1sn0B1 ILE 16 HB -0.18 0.01 0.19 -0.04 1.89 1.86 1sn0B1 ILE 16 HG12 -0.23 0.01 -0.17 -0.04 1.49 1.07 1sn0B1 ILE 16 HG13 -0.06 0.12 -0.05 -0.04 1.21 1.18 1sn0B1 ILE 16 HG23 -0.32 -0.01 -0.06 -0.04 0.93 0.50 1sn0B1 ILE 16 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 1sn0B1 LEU 17 H -0.10 0.65 0.47 -0.55 8.37 8.85 1sn0B1 LEU 17 HA -0.06 0.10 1.04 -0.75 4.35 4.68 1sn0B1 LEU 17 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1sn0B1 LEU 17 HB3 -0.00 0.07 -0.13 -0.04 1.64 1.54 1sn0B1 LEU 17 HG -0.04 -0.04 -0.33 -0.04 1.64 1.18 1sn0B1 LEU 17 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.75 1sn0B1 LEU 17 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 1sn0B1 ASP 18 H 0.00 0.90 0.29 -0.55 8.40 9.04 1sn0B1 ASP 18 HA 0.11 0.16 0.89 -0.75 4.63 5.04 1sn0B1 ASP 18 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 1sn0B1 ASP 18 HB3 0.08 0.07 0.20 -0.04 2.70 3.01 1sn0B1 ALA 19 H 0.25 0.83 0.35 -0.55 8.40 9.28 1sn0B1 ALA 19 HA 0.09 0.10 0.38 -0.75 4.34 4.16 1sn0B1 ALA 19 HB3 0.11 0.01 -0.02 -0.04 1.41 1.46 1sn0B1 VAL 20 H 0.29 -0.01 -0.21 -0.55 8.24 7.76 1sn0B1 VAL 20 HA 0.11 0.18 0.76 -0.75 4.13 4.42 1sn0B1 VAL 20 HB 0.35 -0.06 0.10 -0.04 2.12 2.47 1sn0B1 VAL 20 HG13 0.12 0.02 -0.09 -0.04 0.97 0.99 1sn0B1 VAL 20 HG23 0.13 -0.00 0.05 -0.04 0.95 1.09 1sn0B1 LYS 21 H 0.17 -0.05 -0.06 -0.55 8.42 7.92 1sn0B1 LYS 21 HA 0.07 0.20 0.57 -0.75 4.32 4.41 1sn0B1 LYS 21 HB2 0.09 -0.05 0.08 -0.04 1.87 1.95 1sn0B1 LYS 21 HB3 0.06 0.05 0.00 -0.04 1.79 1.86 1sn0B1 LYS 21 HG2 0.09 0.07 -0.07 -0.04 1.46 1.50 1sn0B1 LYS 21 HG3 0.15 -0.11 -0.02 -0.04 1.46 1.44 1sn0B1 LYS 21 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 1sn0B1 LYS 21 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1sn0B1 LYS 21 HE2 0.02 0.03 0.00 -0.04 2.99 3.01 1sn0B1 LYS 21 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 1sn0B1 GLY 22 H 0.08 0.38 0.04 -0.55 8.43 8.38 1sn0B1 GLY 22 HA2 0.04 -0.00 0.29 -0.51 4.01 3.83 1sn0B1 GLY 22 HA3 0.04 0.10 0.56 -0.51 4.01 4.19 1sn0B1 THR 23 H 0.05 0.12 0.12 -0.55 8.28 8.01 1sn0B1 THR 23 HA 0.01 0.21 0.80 -0.75 4.39 4.66 1sn0B1 THR 23 HB 0.01 0.06 0.15 -0.04 4.32 4.50 1sn0B1 THR 23 HG23 0.03 0.00 -0.25 -0.04 1.22 0.96 1sn0B1 PRO 24 HA -0.05 0.08 0.74 -0.51 4.44 4.70 1sn0B1 PRO 24 HB2 -0.03 0.06 -0.33 -0.04 2.28 1.93 1sn0B1 PRO 24 HB3 -0.04 0.22 -0.38 -0.04 2.02 1.78 1sn0B1 PRO 24 HG2 -0.02 0.01 0.12 -0.04 2.03 2.11 1sn0B1 PRO 24 HG3 -0.02 0.03 0.04 -0.04 2.03 2.05 1sn0B1 PRO 24 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 1sn0B1 PRO 24 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1sn0B1 ALA 25 H -0.13 0.70 0.09 -0.55 8.40 8.52 1sn0B1 ALA 25 HA -0.11 0.11 0.60 -0.75 4.34 4.18 1sn0B1 ALA 25 HB3 -0.65 -0.02 -0.14 -0.04 1.41 0.56 1sn0B1 GLY 26 H 0.04 0.20 0.06 -0.55 8.43 8.18 1sn0B1 GLY 26 HA2 -0.04 0.26 0.50 -0.51 4.01 4.21 1sn0B1 GLY 26 HA3 0.00 0.01 0.18 -0.51 4.01 3.69 1sn0B1 SER 27 H -0.03 0.51 0.05 -0.55 8.46 8.44 1sn0B1 SER 27 HA -0.02 0.09 0.27 -0.75 4.49 4.08 1sn0B1 SER 27 HB2 0.03 0.15 -0.20 -0.04 3.95 3.89 1sn0B1 SER 27 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 1sn0B1 VAL 28 H -0.05 0.10 -0.21 -0.55 8.24 7.52 1sn0B1 VAL 28 HA -0.01 0.16 0.73 -0.75 4.13 4.25 1sn0B1 VAL 28 HB -0.08 -0.05 -0.01 -0.04 2.12 1.94 1sn0B1 VAL 28 HG13 -0.03 0.02 -0.27 -0.04 0.97 0.65 1sn0B1 VAL 28 HG23 -0.44 0.03 -0.26 -0.04 0.95 0.24 1sn0B1 ALA 29 H -0.01 0.16 0.20 -0.55 8.40 8.21 1sn0B1 ALA 29 HA -0.04 0.24 0.77 -0.75 4.34 4.57 1sn0B1 ALA 29 HB3 -0.03 0.00 0.13 -0.04 1.41 1.48 1sn0B1 LEU 30 H -0.08 0.66 0.43 -0.55 8.37 8.83 1sn0B1 LEU 30 HA -0.20 0.24 0.87 -0.75 4.35 4.51 1sn0B1 LEU 30 HB2 -0.58 0.05 0.02 -0.04 1.64 1.09 1sn0B1 LEU 30 HB3 -0.33 -0.04 -0.14 -0.04 1.64 1.09 1sn0B1 LEU 30 HG -0.12 0.01 -0.18 -0.04 1.64 1.31 1sn0B1 LEU 30 HD13 -0.19 -0.01 -0.42 -0.04 0.93 0.27 1sn0B1 LEU 30 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.50 1sn0B1 LYS 31 H -0.26 0.52 0.38 -0.55 8.42 8.51 1sn0B1 LYS 31 HA -0.11 0.24 1.05 -0.75 4.32 4.74 1sn0B1 LYS 31 HB2 -0.09 -0.00 -0.01 -0.04 1.87 1.72 1sn0B1 LYS 31 HB3 -0.13 -0.07 0.11 -0.04 1.79 1.65 1sn0B1 LYS 31 HG2 -0.09 -0.01 -0.24 -0.04 1.46 1.08 1sn0B1 LYS 31 HG3 -0.06 0.11 0.12 -0.04 1.46 1.59 1sn0B1 LYS 31 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.51 1sn0B1 LYS 31 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1sn0B1 LYS 31 HE2 -0.10 -0.03 -0.05 -0.04 2.99 2.76 1sn0B1 LYS 31 HE3 -0.12 -0.02 -0.10 -0.04 2.99 2.71 1sn0B1 VAL 32 H -0.07 0.89 0.40 -0.55 8.24 8.92 1sn0B1 VAL 32 HA -0.07 0.25 1.13 -0.75 4.13 4.69 1sn0B1 VAL 32 HB 0.00 -0.09 0.13 -0.04 2.12 2.13 1sn0B1 VAL 32 HG13 0.11 0.01 -0.16 -0.04 0.97 0.89 1sn0B1 VAL 32 HG23 -0.08 -0.00 -0.20 -0.04 0.95 0.63 1sn0B1 SER 33 H -0.02 0.69 0.40 -0.55 8.46 8.99 1sn0B1 SER 33 HA 0.08 0.19 1.14 -0.75 4.49 5.15 1sn0B1 SER 33 HB2 -0.22 -0.03 -0.02 -0.04 3.95 3.64 1sn0B1 SER 33 HB3 0.18 -0.02 -0.14 -0.04 3.93 3.90 1sn0B1 GLN 34 H 0.13 0.70 0.38 -0.55 8.47 9.13 1sn0B1 GLN 34 HA -0.26 0.23 1.11 -0.75 4.36 4.69 1sn0B1 GLN 34 HB2 -0.09 0.00 0.02 -0.04 2.15 2.05 1sn0B1 GLN 34 HB3 -0.07 -0.08 0.10 -0.04 2.02 1.93 1sn0B1 GLN 34 HG2 -0.35 0.21 -0.08 -0.04 2.40 2.13 1sn0B1 GLN 34 HG3 -1.10 0.06 0.01 -0.04 2.39 1.31 1sn0B1 GLN 34 HE21 -0.10 -0.03 -0.07 -0.04 6.97 6.73 1sn0B1 GLN 34 HE22 -0.29 -0.03 -0.06 -0.04 7.69 7.27 1sn0B1 LYS 35 H -0.21 0.71 0.29 -0.55 8.42 8.65 1sn0B1 LYS 35 HA -0.86 0.18 0.63 -0.75 4.32 3.52 1sn0B1 LYS 35 HB2 -0.68 -0.04 0.05 -0.04 1.87 1.17 1sn0B1 LYS 35 HB3 -0.41 -0.09 0.13 -0.04 1.79 1.37 1sn0B1 LYS 35 HG2 -0.53 0.09 -0.03 -0.04 1.46 0.95 1sn0B1 LYS 35 HG3 -1.28 0.13 -0.01 -0.04 1.46 0.25 1sn0B1 LYS 35 HD2 -0.52 -0.04 -0.06 -0.04 1.69 1.04 1sn0B1 LYS 35 HD3 -0.31 -0.06 -0.02 -0.04 1.68 1.25 1sn0B1 LYS 35 HE2 -0.29 -0.01 0.01 -0.04 2.99 2.65 1sn0B1 LYS 35 HE3 -0.48 0.12 -0.00 -0.04 2.99 2.59 1sn0B1 THR 36 H -0.43 0.59 0.13 -0.55 8.28 8.03 1sn0B1 THR 36 HA -0.17 0.25 0.73 -0.75 4.39 4.45 1sn0B1 THR 36 HB -0.11 -0.09 0.10 -0.04 4.32 4.18 1sn0B1 THR 36 HG23 -0.08 0.05 -0.23 -0.04 1.22 0.92 1sn0B1 ALA 37 H -0.11 0.18 0.14 -0.55 8.40 8.06 1sn0B1 ALA 37 HA -0.11 0.13 0.38 -0.75 4.34 3.98 1sn0B1 ALA 37 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1sn0B1 ASP 38 H -0.12 -0.00 -0.28 -0.55 8.40 7.46 1sn0B1 ASP 38 HA -0.09 0.22 0.63 -0.75 4.63 4.64 1sn0B1 ASP 38 HB2 -0.06 0.06 0.12 -0.04 2.71 2.78 1sn0B1 ASP 38 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.61 1sn0B1 GLY 39 H -0.21 0.50 -0.45 -0.55 8.43 7.72 1sn0B1 GLY 39 HA2 -0.33 0.07 0.29 -0.51 4.01 3.53 1sn0B1 GLY 39 HA3 -0.19 0.11 0.54 -0.51 4.01 3.96 1sn0B1 GLY 40 H -0.24 -0.14 -0.26 -0.55 8.43 7.24 1sn0B1 GLY 40 HA2 -0.24 0.22 0.69 -0.51 4.01 4.18 1sn0B1 GLY 40 HA3 -0.14 0.00 0.28 -0.51 4.01 3.64 1sn0B1 TRP 41 H 0.09 0.23 0.15 -0.55 7.97 7.89 1sn0B1 TRP 41 HA -0.07 0.30 0.92 -0.75 4.62 5.02 1sn0B1 TRP 41 HB2 -0.03 -0.03 -0.04 -0.04 3.23 3.09 1sn0B1 TRP 41 HB3 -0.04 0.00 -0.18 -0.04 3.23 2.97 1sn0B1 TRP 41 HD1 -0.02 -0.03 -0.12 -0.04 7.22 7.01 1sn0B1 TRP 41 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1sn0B1 TRP 41 HE3 -0.09 -0.01 -0.67 -0.04 7.59 6.78 1sn0B1 TRP 41 HZ2 -0.02 -0.00 -0.12 -0.04 7.44 7.25 1sn0B1 TRP 41 HZ3 -0.14 0.02 -0.36 -0.04 7.13 6.60 1sn0B1 TRP 41 HH2 -0.06 -0.00 -0.25 -0.04 7.19 6.84 1sn0B1 THR 42 H 0.19 0.69 0.28 -0.55 8.28 8.89 1sn0B1 THR 42 HA 0.08 0.13 0.96 -0.75 4.39 4.81 1sn0B1 THR 42 HB 0.02 -0.05 -0.09 -0.04 4.32 4.16 1sn0B1 THR 42 HG23 0.02 0.06 -0.00 -0.04 1.22 1.25 1sn0B1 GLN 43 H 0.05 0.15 0.15 -0.55 8.47 8.27 1sn0B1 GLN 43 HA 0.04 0.14 0.82 -0.75 4.36 4.60 1sn0B1 GLN 43 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1sn0B1 GLN 43 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 1sn0B1 GLN 43 HG2 0.00 0.01 -0.34 -0.04 2.40 2.03 1sn0B1 GLN 43 HG3 -0.01 0.08 0.06 -0.04 2.39 2.48 1sn0B1 GLN 43 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1sn0B1 GLN 43 HE22 -0.01 0.01 -0.13 -0.04 7.69 7.53 1sn0B1 ILE 44 H 0.05 0.62 0.49 -0.55 8.25 8.86 1sn0B1 ILE 44 HA 0.04 0.21 1.10 -0.75 4.18 4.77 1sn0B1 ILE 44 HB 0.09 -0.01 0.13 -0.04 1.89 2.05 1sn0B1 ILE 44 HG12 0.14 0.01 -0.15 -0.04 1.49 1.44 1sn0B1 ILE 44 HG13 0.08 0.00 -0.22 -0.04 1.21 1.04 1sn0B1 ILE 44 HG23 0.10 0.03 -0.17 -0.04 0.93 0.84 1sn0B1 ILE 44 HD13 0.30 0.00 -0.10 -0.04 0.88 1.04 1sn0B1 ALA 45 H 0.01 0.29 0.35 -0.55 8.40 8.50 1sn0B1 ALA 45 HA -0.01 0.10 0.56 -0.75 4.34 4.24 1sn0B1 ALA 45 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1sn0B1 THR 46 H -0.03 0.32 0.28 -0.55 8.28 8.31 1sn0B1 THR 46 HA -0.07 0.20 0.80 -0.75 4.39 4.57 1sn0B1 THR 46 HB -0.05 0.09 0.28 -0.04 4.32 4.60 1sn0B1 THR 46 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1sn0B1 GLY 47 H -0.07 0.59 0.39 -0.55 8.43 8.79 1sn0B1 GLY 47 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 1sn0B1 GLY 47 HA3 -0.05 0.07 0.39 -0.51 4.01 3.91 1sn0B1 VAL 48 H -0.04 0.29 0.16 -0.55 8.24 8.10 1sn0B1 VAL 48 HA -0.04 0.32 0.79 -0.75 4.13 4.44 1sn0B1 VAL 48 HB -0.03 -0.02 0.01 -0.04 2.12 2.04 1sn0B1 VAL 48 HG13 -0.02 0.05 -0.29 -0.04 0.97 0.66 1sn0B1 VAL 48 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.60 1sn0B1 THR 49 H -0.04 0.43 0.15 -0.55 8.28 8.27 1sn0B1 THR 49 HA -0.06 0.19 0.35 -0.75 4.39 4.12 1sn0B1 THR 49 HB -0.07 -0.07 0.00 -0.04 4.32 4.14 1sn0B1 THR 49 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 1sn0B1 ASP 50 H -0.10 0.55 0.38 -0.55 8.40 8.68 1sn0B1 ASP 50 HA -0.06 0.20 0.71 -0.75 4.63 4.73 1sn0B1 ASP 50 HB2 -0.08 -0.10 0.27 -0.04 2.71 2.75 1sn0B1 ASP 50 HB3 -0.11 0.12 0.19 -0.04 2.70 2.87 1sn0B1 ALA 51 H -0.04 0.20 0.18 -0.55 8.40 8.19 1sn0B1 ALA 51 HA -0.03 0.11 0.38 -0.75 4.34 4.05 1sn0B1 ALA 51 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1sn0B1 THR 52 H -0.06 -0.03 -0.35 -0.55 8.28 7.29 1sn0B1 THR 52 HA -0.03 0.28 0.85 -0.75 4.39 4.74 1sn0B1 THR 52 HB -0.02 0.07 0.13 -0.04 4.32 4.47 1sn0B1 THR 52 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 1sn0B1 GLY 53 H -0.06 0.41 -0.41 -0.55 8.43 7.82 1sn0B1 GLY 53 HA2 -0.08 0.27 0.26 -0.51 4.01 3.95 1sn0B1 GLY 53 HA3 -0.07 0.17 0.55 -0.51 4.01 4.15 1sn0B1 GLU 54 H -0.09 -0.08 -0.07 -0.55 8.60 7.81 1sn0B1 GLU 54 HA -0.03 0.37 0.88 -0.75 4.29 4.75 1sn0B1 GLU 54 HB2 -0.16 -0.11 -0.07 -0.04 2.09 1.70 1sn0B1 GLU 54 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1sn0B1 GLU 54 HG2 -0.00 0.23 -0.06 -0.04 2.34 2.47 1sn0B1 GLU 54 HG3 -0.03 0.02 -0.44 -0.04 2.34 1.85 1sn0B1 ILE 55 H -0.02 0.25 0.13 -0.55 8.25 8.06 1sn0B1 ILE 55 HA -0.11 0.14 0.79 -0.75 4.18 4.25 1sn0B1 ILE 55 HB -0.03 -0.03 0.03 -0.04 1.89 1.82 1sn0B1 ILE 55 HG12 -0.06 0.21 -0.41 -0.04 1.49 1.20 1sn0B1 ILE 55 HG13 -0.03 -0.08 -0.49 -0.04 1.21 0.57 1sn0B1 ILE 55 HG23 -0.04 0.03 -0.20 -0.04 0.93 0.69 1sn0B1 ILE 55 HD13 -0.05 -0.01 -0.37 -0.04 0.88 0.40 1sn0B1 HIS 56 H -0.09 0.14 0.07 -0.55 8.41 7.98 1sn0B1 HIS 56 HA -0.03 0.09 0.65 -0.75 4.63 4.58 1sn0B1 HIS 56 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 1sn0B1 HIS 56 HB3 -0.02 0.05 0.04 -0.04 3.20 3.23 1sn0B1 HIS 56 HD2 -0.02 0.03 -0.22 -0.04 6.97 6.71 1sn0B1 HIS 56 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1sn0B1 ASN 57 H 0.02 0.14 0.19 -0.55 8.53 8.33 1sn0B1 ASN 57 HA -0.02 0.06 0.34 -0.75 4.76 4.38 1sn0B1 ASN 57 HB2 0.02 0.15 -0.13 -0.04 2.88 2.88 1sn0B1 ASN 57 HB3 -0.00 0.01 0.12 -0.04 2.79 2.88 1sn0B1 ASN 57 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 1sn0B1 ASN 57 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 1sn0B1 LEU 58 H -0.04 0.12 -0.08 -0.55 8.37 7.83 1sn0B1 LEU 58 HA -0.04 0.08 0.33 -0.75 4.35 3.97 1sn0B1 LEU 58 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 1sn0B1 LEU 58 HB3 -0.10 0.04 0.09 -0.04 1.64 1.63 1sn0B1 LEU 58 HG -0.08 -0.01 -0.24 -0.04 1.64 1.27 1sn0B1 LEU 58 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.61 1sn0B1 LEU 58 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.57 1sn0B1 ILE 59 H -0.09 0.17 0.02 -0.55 8.25 7.80 1sn0B1 ILE 59 HA -0.03 0.18 0.61 -0.75 4.18 4.19 1sn0B1 ILE 59 HB -0.01 0.00 0.02 -0.04 1.89 1.86 1sn0B1 ILE 59 HG12 -0.21 -0.09 -0.13 -0.04 1.49 1.02 1sn0B1 ILE 59 HG13 -0.23 -0.01 -0.28 -0.04 1.21 0.65 1sn0B1 ILE 59 HG23 -0.02 0.01 -0.28 -0.04 0.93 0.60 1sn0B1 ILE 59 HD13 -0.34 0.02 -0.21 -0.04 0.88 0.31 1sn0B1 THR 60 H 0.00 0.13 0.12 -0.55 8.28 7.98 1sn0B1 THR 60 HA -0.02 0.25 0.84 -0.75 4.39 4.70 1sn0B1 THR 60 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1sn0B1 THR 60 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1sn0B1 GLU 61 H 0.03 0.19 0.16 -0.55 8.60 8.43 1sn0B1 GLU 61 HA 0.10 0.17 0.36 -0.75 4.29 4.17 1sn0B1 GLU 61 HB2 0.07 -0.05 0.13 -0.04 2.09 2.20 1sn0B1 GLU 61 HB3 0.11 0.04 -0.03 -0.04 1.99 2.07 1sn0B1 GLU 61 HG2 0.15 0.08 0.02 -0.04 2.34 2.54 1sn0B1 GLU 61 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1sn0B1 GLN 62 H 0.05 0.02 -0.15 -0.55 8.47 7.84 1sn0B1 GLN 62 HA 0.06 0.11 0.39 -0.75 4.36 4.17 1sn0B1 GLN 62 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1sn0B1 GLN 62 HB3 0.04 -0.02 -0.00 -0.04 2.02 2.00 1sn0B1 GLN 62 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 1sn0B1 GLN 62 HG3 0.04 0.01 0.05 -0.04 2.39 2.46 1sn0B1 GLN 62 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1sn0B1 GLN 62 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1sn0B1 GLN 63 H 0.07 0.02 -0.43 -0.55 8.47 7.58 1sn0B1 GLN 63 HA 0.09 0.13 0.60 -0.75 4.36 4.43 1sn0B1 GLN 63 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 1sn0B1 GLN 63 HB3 0.10 0.05 0.15 -0.04 2.02 2.28 1sn0B1 GLN 63 HG2 0.05 0.06 0.03 -0.04 2.40 2.49 1sn0B1 GLN 63 HG3 0.04 -0.14 0.01 -0.04 2.39 2.26 1sn0B1 GLN 63 HE21 0.02 0.10 0.11 -0.04 6.97 7.16 1sn0B1 GLN 63 HE22 0.03 -0.00 0.08 -0.04 7.69 7.75 1sn0B1 PHE 64 H 0.18 0.32 -0.71 -0.55 8.34 7.58 1sn0B1 PHE 64 HA 0.04 0.20 0.82 -0.75 4.62 4.92 1sn0B1 PHE 64 HB2 -0.08 -0.03 -0.23 -0.04 3.15 2.77 1sn0B1 PHE 64 HB3 -0.03 -0.02 0.09 -0.04 3.06 3.05 1sn0B1 PHE 64 HD2 -0.31 0.02 -0.06 -0.04 7.28 6.90 1sn0B1 PHE 64 HE2 -0.60 -0.01 -0.10 -0.04 7.38 6.63 1sn0B1 PHE 64 HZ -0.30 -0.06 -0.11 -0.04 7.32 6.81 1sn0B1 PRO 65 HA -0.00 0.01 0.59 -0.51 4.44 4.52 1sn0B1 PRO 65 HB2 -0.00 0.08 0.03 -0.04 2.28 2.34 1sn0B1 PRO 65 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 1sn0B1 PRO 65 HG2 0.03 0.06 -0.09 -0.04 2.03 1.99 1sn0B1 PRO 65 HG3 0.03 -0.01 -0.02 -0.04 2.03 1.99 1sn0B1 PRO 65 HD2 0.17 0.25 -0.24 -0.04 3.68 3.82 1sn0B1 PRO 65 HD3 0.09 0.18 -0.28 -0.04 3.65 3.60 1sn0B1 ALA 66 H -0.01 -0.01 0.15 -0.55 8.40 7.99 1sn0B1 ALA 66 HA -0.09 0.23 0.49 -0.75 4.34 4.22 1sn0B1 ALA 66 HB3 0.06 -0.04 0.15 -0.04 1.41 1.54 1sn0B1 GLY 67 H -0.08 0.39 0.37 -0.55 8.43 8.57 1sn0B1 GLY 67 HA2 -0.10 -0.04 0.35 -0.51 4.01 3.71 1sn0B1 GLY 67 HA3 -0.20 0.21 0.60 -0.51 4.01 4.11 1sn0B1 VAL 68 H -0.24 0.16 0.19 -0.55 8.24 7.80 1sn0B1 VAL 68 HA -0.18 0.21 0.80 -0.75 4.13 4.21 1sn0B1 VAL 68 HB -0.21 -0.02 0.16 -0.04 2.12 2.01 1sn0B1 VAL 68 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1sn0B1 VAL 68 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.79 1sn0B1 TYR 69 H -0.30 0.71 0.49 -0.55 8.29 8.64 1sn0B1 TYR 69 HA 0.07 0.24 1.09 -0.75 4.56 5.21 1sn0B1 TYR 69 HB2 -0.88 -0.03 0.09 -0.04 3.06 2.20 1sn0B1 TYR 69 HB3 -0.11 -0.02 0.06 -0.04 2.98 2.88 1sn0B1 TYR 69 HD2 -0.24 0.01 -0.09 -0.04 7.15 6.78 1sn0B1 TYR 69 HE2 -0.21 0.08 -0.10 -0.04 6.85 6.58 1sn0B1 ARG 70 H 0.06 0.67 0.35 -0.55 8.46 8.99 1sn0B1 ARG 70 HA -0.03 0.28 0.92 -0.75 4.34 4.76 1sn0B1 ARG 70 HB2 -0.87 0.01 -0.12 -0.04 1.90 0.88 1sn0B1 ARG 70 HB3 -0.85 -0.05 0.06 -0.04 1.80 0.92 1sn0B1 ARG 70 HG2 -0.34 -0.02 -0.44 -0.04 1.67 0.84 1sn0B1 ARG 70 HG3 -0.29 -0.01 -0.18 -0.04 1.67 1.16 1sn0B1 ARG 70 HD2 -0.44 -0.03 -0.16 -0.04 3.22 2.56 1sn0B1 ARG 70 HD3 -1.03 0.02 -0.14 -0.04 3.22 2.03 1sn0B1 VAL 71 H 0.06 0.67 0.30 -0.55 8.24 8.72 1sn0B1 VAL 71 HA -0.18 0.34 1.17 -0.75 4.13 4.71 1sn0B1 VAL 71 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1sn0B1 VAL 71 HG13 -0.77 -0.00 -0.19 -0.04 0.97 -0.04 1sn0B1 VAL 71 HG23 0.10 0.00 -0.11 -0.04 0.95 0.90 1sn0B1 GLU 72 H -0.28 0.65 0.31 -0.55 8.60 8.73 1sn0B1 GLU 72 HA -0.10 0.19 0.91 -0.75 4.29 4.54 1sn0B1 GLU 72 HB2 -0.18 -0.02 0.15 -0.04 2.09 2.00 1sn0B1 GLU 72 HB3 -0.11 -0.01 -0.06 -0.04 1.99 1.76 1sn0B1 GLU 72 HG2 -0.14 -0.01 -0.12 -0.04 2.34 2.03 1sn0B1 GLU 72 HG3 -0.24 -0.02 -0.25 -0.04 2.34 1.79 1sn0B1 PHE 73 H 0.12 0.79 0.38 -0.55 8.34 9.08 1sn0B1 PHE 73 HA -0.10 0.29 1.07 -0.75 4.62 5.13 1sn0B1 PHE 73 HB2 -0.20 -0.09 0.16 -0.04 3.15 2.98 1sn0B1 PHE 73 HB3 -0.16 -0.00 -0.09 -0.04 3.06 2.76 1sn0B1 PHE 73 HD2 -0.14 0.12 -0.13 -0.04 7.28 7.09 1sn0B1 PHE 73 HE2 -0.08 -0.00 -0.14 -0.04 7.38 7.12 1sn0B1 PHE 73 HZ -0.07 0.02 -0.13 -0.04 7.32 7.11 1sn0B1 ASP 74 H 0.01 0.96 0.26 -0.55 8.40 9.08 1sn0B1 ASP 74 HA 0.02 0.08 0.59 -0.75 4.63 4.57 1sn0B1 ASP 74 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1sn0B1 ASP 74 HB3 0.00 -0.05 0.32 -0.04 2.70 2.93 1sn0B1 THR 75 H 0.04 0.44 0.08 -0.55 8.28 8.29 1sn0B1 THR 75 HA -0.04 0.09 0.37 -0.75 4.39 4.05 1sn0B1 THR 75 HB 0.22 0.04 -0.06 -0.04 4.32 4.47 1sn0B1 THR 75 HG23 -0.17 0.03 -0.11 -0.04 1.22 0.93 1sn0B1 LYS 76 H 0.11 0.14 -0.19 -0.55 8.42 7.91 1sn0B1 LYS 76 HA 0.24 0.11 0.35 -0.75 4.32 4.27 1sn0B1 LYS 76 HB2 0.08 0.17 0.04 -0.04 1.87 2.12 1sn0B1 LYS 76 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 1sn0B1 LYS 76 HG2 0.07 -0.05 -0.17 -0.04 1.46 1.27 1sn0B1 LYS 76 HG3 0.09 0.06 -0.01 -0.04 1.46 1.56 1sn0B1 LYS 76 HD2 0.01 0.02 0.05 -0.04 1.69 1.72 1sn0B1 LYS 76 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1sn0B1 LYS 76 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1sn0B1 LYS 76 HE3 0.01 0.08 -0.05 -0.04 2.99 2.98 1sn0B1 ALA 77 H 0.06 0.09 -0.27 -0.55 8.40 7.73 1sn0B1 ALA 77 HA 0.04 0.09 0.46 -0.75 4.34 4.18 1sn0B1 ALA 77 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1sn0B1 TYR 78 H 0.08 0.28 -0.18 -0.55 8.29 7.91 1sn0B1 TYR 78 HA -0.15 0.09 0.41 -0.75 4.56 4.15 1sn0B1 TYR 78 HB2 -0.23 -0.01 0.07 -0.04 3.06 2.85 1sn0B1 TYR 78 HB3 -0.45 0.06 0.13 -0.04 2.98 2.68 1sn0B1 TYR 78 HD2 -1.09 0.06 -0.17 -0.04 7.15 5.92 1sn0B1 TYR 78 HE2 -0.79 0.02 -0.07 -0.04 6.85 5.96 1sn0B1 TRP 79 H 0.11 0.57 -0.17 -0.55 7.97 7.93 1sn0B1 TRP 79 HA -0.08 0.00 0.34 -0.75 4.62 4.13 1sn0B1 TRP 79 HB2 0.09 0.12 0.05 -0.04 3.23 3.44 1sn0B1 TRP 79 HB3 0.08 -0.05 -0.21 -0.04 3.23 3.00 1sn0B1 TRP 79 HD1 0.15 0.02 -0.16 -0.04 7.22 7.19 1sn0B1 TRP 79 HE1 0.15 -0.00 -0.19 -0.04 10.20 10.11 1sn0B1 TRP 79 HE3 0.03 0.02 -0.05 -0.04 7.59 7.54 1sn0B1 TRP 79 HZ2 0.14 -0.08 -0.71 -0.04 7.44 6.76 1sn0B1 TRP 79 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1sn0B1 TRP 79 HH2 0.15 -0.11 -0.03 -0.04 7.19 7.16 1sn0B1 THR 80 H 0.16 0.55 -0.11 -0.55 8.28 8.33 1sn0B1 THR 80 HA 0.10 0.15 0.51 -0.75 4.39 4.39 1sn0B1 THR 80 HB 0.04 0.01 0.21 -0.04 4.32 4.54 1sn0B1 THR 80 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1sn0B1 ASN 81 H -0.03 0.67 -0.07 -0.55 8.53 8.56 1sn0B1 ASN 81 HA -0.03 -0.01 0.41 -0.75 4.76 4.38 1sn0B1 ASN 81 HB2 -0.06 -0.01 0.13 -0.04 2.88 2.91 1sn0B1 ASN 81 HB3 -0.18 0.12 0.12 -0.04 2.79 2.80 1sn0B1 ASN 81 HD21 -0.06 -0.06 -0.04 -0.04 7.03 6.83 1sn0B1 ASN 81 HD22 -0.13 0.04 -0.04 -0.04 7.74 7.57 1sn0B1 GLN 82 H -0.14 0.33 -0.32 -0.55 8.47 7.80 1sn0B1 GLN 82 HA -0.10 0.04 0.51 -0.75 4.36 4.06 1sn0B1 GLN 82 HB2 0.12 0.02 0.09 -0.04 2.15 2.34 1sn0B1 GLN 82 HB3 0.04 -0.07 0.09 -0.04 2.02 2.04 1sn0B1 GLN 82 HG2 -0.80 0.27 0.05 -0.04 2.40 1.88 1sn0B1 GLN 82 HG3 -0.77 -0.14 -0.05 -0.04 2.39 1.39 1sn0B1 GLN 82 HE21 -0.17 -0.04 -0.03 -0.04 6.97 6.69 1sn0B1 GLN 82 HE22 -0.46 0.05 -0.07 -0.04 7.69 7.17 1sn0B1 GLY 83 H 0.04 0.51 -0.42 -0.55 8.43 8.01 1sn0B1 GLY 83 HA2 0.04 0.03 0.33 -0.51 4.01 3.89 1sn0B1 GLY 83 HA3 0.04 0.03 0.64 -0.51 4.01 4.21 1sn0B1 SER 84 H 0.16 0.45 -0.01 -0.55 8.46 8.51 1sn0B1 SER 84 HA 0.07 0.16 0.76 -0.75 4.49 4.72 1sn0B1 SER 84 HB2 0.35 0.00 -0.06 -0.04 3.95 4.21 1sn0B1 SER 84 HB3 0.01 -0.12 0.03 -0.04 3.93 3.80 1sn0B1 THR 85 H 0.04 0.13 0.06 -0.55 8.28 7.96 1sn0B1 THR 85 HA 0.11 0.24 0.83 -0.75 4.39 4.82 1sn0B1 THR 85 HB 0.08 -0.08 0.17 -0.04 4.32 4.44 1sn0B1 THR 85 HG23 0.18 0.01 -0.11 -0.04 1.22 1.25 1sn0B1 PRO 86 HA -0.08 0.15 0.75 -0.51 4.44 4.75 1sn0B1 PRO 86 HB2 0.17 0.02 -0.08 -0.04 2.28 2.35 1sn0B1 PRO 86 HB3 0.30 -0.06 0.01 -0.04 2.02 2.23 1sn0B1 PRO 86 HG2 0.10 0.06 -0.04 -0.04 2.03 2.11 1sn0B1 PRO 86 HG3 0.24 0.08 0.06 -0.04 2.03 2.37 1sn0B1 PRO 86 HD2 0.11 0.09 0.17 -0.04 3.68 4.01 1sn0B1 PRO 86 HD3 0.18 0.28 -0.09 -0.04 3.65 3.97 1sn0B1 PHE 87 H -0.28 0.55 0.33 -0.55 8.34 8.39 1sn0B1 PHE 87 HA -0.69 0.16 0.68 -0.75 4.62 4.02 1sn0B1 PHE 87 HB2 -2.60 -0.00 0.12 -0.04 3.15 0.62 1sn0B1 PHE 87 HB3 -0.86 -0.03 0.24 -0.04 3.06 2.37 1sn0B1 PHE 87 HD2 -1.18 -0.01 -0.03 -0.04 7.28 6.01 1sn0B1 PHE 87 HE2 -0.27 -0.02 -0.01 -0.04 7.38 7.04 1sn0B1 PHE 87 HZ -0.14 -0.01 -0.01 -0.04 7.32 7.12 1sn0B1 HIS 88 H 0.07 0.08 0.08 -0.55 8.41 8.10 1sn0B1 HIS 88 HA -0.47 0.09 0.42 -0.75 4.63 3.91 1sn0B1 HIS 88 HB2 0.19 -0.05 -0.03 -0.04 3.26 3.33 1sn0B1 HIS 88 HB3 0.13 0.14 0.04 -0.04 3.20 3.46 1sn0B1 HIS 88 HD2 0.16 0.02 0.05 -0.04 6.97 7.16 1sn0B1 HIS 88 HE1 0.00 -0.03 -0.19 -0.04 7.75 7.48 1sn0B1 GLU 89 H -0.07 0.14 0.22 -0.55 8.60 8.34 1sn0B1 GLU 89 HA -0.02 0.15 0.54 -0.75 4.29 4.20 1sn0B1 GLU 89 HB2 -0.09 0.07 0.12 -0.04 2.09 2.15 1sn0B1 GLU 89 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 1sn0B1 GLU 89 HG2 -0.03 -0.00 -0.00 -0.04 2.34 2.27 1sn0B1 GLU 89 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1sn0B1 VAL 90 H 0.09 0.28 0.04 -0.55 8.24 8.11 1sn0B1 VAL 90 HA 0.04 -0.01 0.51 -0.75 4.13 3.92 1sn0B1 VAL 90 HB 0.00 0.14 -0.12 -0.04 2.12 2.11 1sn0B1 VAL 90 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 1sn0B1 VAL 90 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1sn0B1 ALA 91 H 0.00 0.55 0.31 -0.55 8.40 8.71 1sn0B1 ALA 91 HA -0.07 0.18 0.89 -0.75 4.34 4.59 1sn0B1 ALA 91 HB3 -0.68 0.01 0.05 -0.04 1.41 0.75 1sn0B1 GLU 92 H 0.11 0.23 0.10 -0.55 8.60 8.50 1sn0B1 GLU 92 HA 0.06 0.34 1.14 -0.75 4.29 5.08 1sn0B1 GLU 92 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 1sn0B1 GLU 92 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.86 1sn0B1 GLU 92 HG2 -0.09 0.03 -0.14 -0.04 2.34 2.10 1sn0B1 GLU 92 HG3 -0.01 -0.13 -0.35 -0.04 2.34 1.81 1sn0B1 VAL 93 H 0.13 0.72 0.31 -0.55 8.24 8.85 1sn0B1 VAL 93 HA 0.16 0.15 0.90 -0.75 4.13 4.59 1sn0B1 VAL 93 HB 0.27 -0.03 0.16 -0.04 2.12 2.47 1sn0B1 VAL 93 HG13 0.12 0.01 -0.17 -0.04 0.97 0.89 1sn0B1 VAL 93 HG23 0.17 0.01 -0.20 -0.04 0.95 0.88 1sn0B1 VAL 94 H 0.18 0.24 0.11 -0.55 8.24 8.23 1sn0B1 VAL 94 HA 0.17 0.37 1.11 -0.75 4.13 5.04 1sn0B1 VAL 94 HB 0.15 -0.01 0.10 -0.04 2.12 2.31 1sn0B1 VAL 94 HG13 0.24 0.01 -0.12 -0.04 0.97 1.06 1sn0B1 VAL 94 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.76 1sn0B1 PHE 95 H 0.00 0.66 0.35 -0.55 8.34 8.80 1sn0B1 PHE 95 HA 0.06 0.09 0.77 -0.75 4.62 4.79 1sn0B1 PHE 95 HB2 0.03 0.05 -0.06 -0.04 3.15 3.12 1sn0B1 PHE 95 HB3 0.06 0.03 -0.37 -0.04 3.06 2.74 1sn0B1 PHE 95 HD2 -0.09 0.04 -0.42 -0.04 7.28 6.77 1sn0B1 PHE 95 HE2 -0.32 0.00 -0.16 -0.04 7.38 6.86 1sn0B1 PHE 95 HZ -0.08 0.02 -0.12 -0.04 7.32 7.09 1sn0B1 ASP 96 H 0.11 0.17 0.12 -0.55 8.40 8.24 1sn0B1 ASP 96 HA -0.14 0.09 0.56 -0.75 4.63 4.38 1sn0B1 ASP 96 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1sn0B1 ASP 96 HB3 0.03 0.00 0.11 -0.04 2.70 2.80 1sn0B1 ALA 97 H -0.22 0.89 0.35 -0.55 8.40 8.88 1sn0B1 ALA 97 HA -0.22 0.05 0.52 -0.75 4.34 3.94 1sn0B1 ALA 97 HB3 -0.45 0.03 0.04 -0.04 1.41 0.99 1sn0B1 HIS 98 H 0.26 0.21 0.02 -0.55 8.41 8.35 1sn0B1 HIS 98 HA 0.07 0.10 0.83 -0.75 4.63 4.88 1sn0B1 HIS 98 HB2 0.17 0.03 0.19 -0.04 3.26 3.61 1sn0B1 HIS 98 HB3 0.09 -0.03 0.09 -0.04 3.20 3.31 1sn0B1 HIS 98 HD2 0.04 0.02 -0.11 -0.04 6.97 6.88 1sn0B1 HIS 98 HE1 0.10 -0.03 -0.04 -0.04 7.75 7.73 1sn0B1 PRO 99 HA 0.32 0.27 0.53 -0.51 4.44 5.04 1sn0B1 PRO 99 HB2 0.26 -0.03 0.08 -0.04 2.28 2.55 1sn0B1 PRO 99 HB3 0.31 0.06 0.03 -0.04 2.02 2.38 1sn0B1 PRO 99 HG2 0.09 -0.09 -0.05 -0.04 2.03 1.94 1sn0B1 PRO 99 HG3 -0.03 0.36 0.02 -0.04 2.03 2.34 1sn0B1 PRO 99 HD2 0.07 -0.01 0.12 -0.04 3.68 3.82 1sn0B1 PRO 99 HD3 -0.10 0.18 -0.36 -0.04 3.65 3.33 1sn0B1 GLU 100 H 0.12 0.02 -0.26 -0.55 8.60 7.94 1sn0B1 GLU 100 HA 0.06 -0.03 0.35 -0.75 4.29 3.92 1sn0B1 GLU 100 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1sn0B1 GLU 100 HB3 0.05 -0.01 0.10 -0.04 1.99 2.09 1sn0B1 GLU 100 HG2 0.03 0.08 -0.14 -0.04 2.34 2.27 1sn0B1 GLU 100 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 1sn0B1 GLY 101 H 0.00 0.06 0.18 -0.55 8.43 8.14 1sn0B1 GLY 101 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.68 1sn0B1 GLY 101 HA3 -0.19 0.10 0.54 -0.51 4.01 3.95 1sn0B1 HIS 102 H 0.05 -0.01 0.02 -0.55 8.41 7.93 1sn0B1 HIS 102 HA 0.05 0.03 0.28 -0.75 4.63 4.23 1sn0B1 HIS 102 HB2 -0.14 0.02 0.11 -0.04 3.26 3.20 1sn0B1 HIS 102 HB3 -0.01 -0.08 0.02 -0.04 3.20 3.09 1sn0B1 HIS 102 HD2 -0.00 -0.09 -0.14 -0.04 6.97 6.69 1sn0B1 HIS 102 HE1 -0.03 -0.07 0.05 -0.04 7.75 7.66 1sn0B1 ARG 103 H 0.08 0.50 -0.20 -0.55 8.46 8.28 1sn0B1 ARG 103 HA -0.05 0.20 0.84 -0.75 4.34 4.58 1sn0B1 ARG 103 HB2 0.06 0.08 -0.03 -0.04 1.90 1.97 1sn0B1 ARG 103 HB3 -0.04 -0.07 -0.07 -0.04 1.80 1.58 1sn0B1 ARG 103 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.48 1sn0B1 ARG 103 HG3 -0.08 -0.09 -0.16 -0.04 1.67 1.30 1sn0B1 ARG 103 HD2 -0.15 0.14 -0.37 -0.04 3.22 2.80 1sn0B1 ARG 103 HD3 -0.11 0.14 -0.12 -0.04 3.22 3.08 1sn0B1 HIS 104 H 0.01 0.63 0.37 -0.55 8.41 8.87 1sn0B1 HIS 104 HA 0.14 0.24 1.02 -0.75 4.63 5.27 1sn0B1 HIS 104 HB2 0.00 -0.10 0.03 -0.04 3.26 3.15 1sn0B1 HIS 104 HB3 0.01 0.07 0.03 -0.04 3.20 3.27 1sn0B1 HIS 104 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.80 1sn0B1 HIS 104 HE1 0.10 -0.09 -0.17 -0.04 7.75 7.54 1sn0B1 TYR 105 H 0.20 0.78 0.32 -0.55 8.29 9.04 1sn0B1 TYR 105 HA 0.02 0.25 1.01 -0.75 4.56 5.09 1sn0B1 TYR 105 HB2 -0.02 0.08 0.19 -0.04 3.06 3.26 1sn0B1 TYR 105 HB3 -0.12 -0.06 -0.09 -0.04 2.98 2.67 1sn0B1 TYR 105 HD2 0.09 0.06 -0.11 -0.04 7.15 7.14 1sn0B1 TYR 105 HE2 0.16 0.01 -0.23 -0.04 6.85 6.75 1sn0B1 THR 106 H 0.02 0.54 0.32 -0.55 8.28 8.61 1sn0B1 THR 106 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1sn0B1 THR 106 HB -0.00 -0.05 0.13 -0.04 4.32 4.35 1sn0B1 THR 106 HG23 0.00 -0.02 -0.37 -0.04 1.22 0.79 1sn0B1 LEU 107 H 0.01 0.77 0.28 -0.55 8.37 8.88 1sn0B1 LEU 107 HA -0.04 0.18 0.89 -0.75 4.35 4.62 1sn0B1 LEU 107 HB2 0.11 -0.06 0.21 -0.04 1.64 1.86 1sn0B1 LEU 107 HB3 0.06 0.02 -0.01 -0.04 1.64 1.66 1sn0B1 LEU 107 HG -0.04 0.07 -0.06 -0.04 1.64 1.57 1sn0B1 LEU 107 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.93 1sn0B1 LEU 107 HD23 -0.36 -0.00 -0.19 -0.04 0.89 0.30 1sn0B1 ALA 108 H -0.03 0.61 0.31 -0.55 8.40 8.74 1sn0B1 ALA 108 HA -0.06 0.22 0.88 -0.75 4.34 4.62 1sn0B1 ALA 108 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.31 1sn0B1 LEU 109 H -0.12 0.73 0.44 -0.55 8.37 8.87 1sn0B1 LEU 109 HA -0.13 0.36 1.11 -0.75 4.35 4.94 1sn0B1 LEU 109 HB2 -0.51 0.02 -0.24 -0.04 1.64 0.87 1sn0B1 LEU 109 HB3 -0.41 -0.06 0.12 -0.04 1.64 1.24 1sn0B1 LEU 109 HG -0.36 -0.02 -0.21 -0.04 1.64 1.01 1sn0B1 LEU 109 HD13 -0.42 0.04 -0.11 -0.04 0.93 0.40 1sn0B1 LEU 109 HD23 -1.25 -0.02 -0.12 -0.04 0.89 -0.53 1sn0B1 LEU 110 H -0.01 0.61 0.35 -0.55 8.37 8.78 1sn0B1 LEU 110 HA -0.01 0.16 1.01 -0.75 4.35 4.76 1sn0B1 LEU 110 HB2 0.01 0.03 -0.01 -0.04 1.64 1.63 1sn0B1 LEU 110 HB3 0.04 -0.09 0.20 -0.04 1.64 1.75 1sn0B1 LEU 110 HG 0.08 -0.00 -0.33 -0.04 1.64 1.34 1sn0B1 LEU 110 HD13 0.03 0.02 -0.10 -0.04 0.93 0.84 1sn0B1 LEU 110 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1sn0B1 LEU 111 H 0.07 0.68 0.37 -0.55 8.37 8.95 1sn0B1 LEU 111 HA 0.27 0.21 1.04 -0.75 4.35 5.12 1sn0B1 LEU 111 HB2 0.14 -0.04 0.17 -0.04 1.64 1.87 1sn0B1 LEU 111 HB3 0.57 0.03 -0.03 -0.04 1.64 2.17 1sn0B1 LEU 111 HG -0.16 0.06 -0.12 -0.04 1.64 1.38 1sn0B1 LEU 111 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.29 1sn0B1 LEU 111 HD23 -0.11 0.00 -0.18 -0.04 0.89 0.56 1sn0B1 SER 112 H 0.30 0.85 0.48 -0.55 8.46 9.55 1sn0B1 SER 112 HA 0.11 0.07 0.62 -0.75 4.49 4.53 1sn0B1 SER 112 HB2 0.07 0.04 0.09 -0.04 3.95 4.10 1sn0B1 SER 112 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 1sn0B1 PRO 113 HA -1.46 0.04 0.40 -0.51 4.44 2.92 1sn0B1 PRO 113 HB2 -0.13 0.04 0.08 -0.04 2.28 2.23 1sn0B1 PRO 113 HB3 -0.38 0.16 -0.04 -0.04 2.02 1.72 1sn0B1 PRO 113 HG2 -0.38 0.09 0.07 -0.04 2.03 1.76 1sn0B1 PRO 113 HG3 -1.29 0.04 0.02 -0.04 2.03 0.76 1sn0B1 PRO 113 HD2 -0.32 0.12 0.19 -0.04 3.68 3.63 1sn0B1 PRO 113 HD3 -0.82 0.10 0.16 -0.04 3.65 3.04 1sn0B1 PHE 114 H 0.06 0.11 -0.17 -0.55 8.34 7.79 1sn0B1 PHE 114 HA 0.02 0.10 0.96 -0.75 4.62 4.95 1sn0B1 PHE 114 HB2 -0.12 -0.01 0.07 -0.04 3.15 3.05 1sn0B1 PHE 114 HB3 -0.17 0.02 0.20 -0.04 3.06 3.07 1sn0B1 PHE 114 HD2 -0.21 -0.07 -0.17 -0.04 7.28 6.80 1sn0B1 PHE 114 HE2 -0.01 0.11 -0.16 -0.04 7.38 7.28 1sn0B1 PHE 114 HZ 0.06 0.03 -0.11 -0.04 7.32 7.26 1sn0B1 SER 115 H 0.13 0.46 -0.25 -0.55 8.46 8.25 1sn0B1 SER 115 HA 0.14 0.10 0.58 -0.75 4.49 4.55 1sn0B1 SER 115 HB2 0.03 0.12 -0.21 -0.04 3.95 3.85 1sn0B1 SER 115 HB3 0.06 -0.09 -0.09 -0.04 3.93 3.77 1sn0B1 TYR 116 H -0.16 0.27 0.22 -0.55 8.29 8.07 1sn0B1 TYR 116 HA 0.04 0.35 0.56 -0.75 4.56 4.76 1sn0B1 TYR 116 HB2 -0.05 0.03 0.06 -0.04 3.06 3.06 1sn0B1 TYR 116 HB3 0.03 0.01 0.12 -0.04 2.98 3.10 1sn0B1 TYR 116 HD2 -0.23 0.01 -0.30 -0.04 7.15 6.59 1sn0B1 TYR 116 HE2 -0.53 0.04 -0.02 -0.04 6.85 6.30 1sn0B1 THR 117 H 0.13 0.46 0.32 -0.55 8.28 8.65 1sn0B1 THR 117 HA 0.04 0.18 0.98 -0.75 4.39 4.84 1sn0B1 THR 117 HB 0.04 -0.09 0.16 -0.04 4.32 4.39 1sn0B1 THR 117 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1sn0B1 THR 118 H 0.08 0.23 0.14 -0.55 8.28 8.18 1sn0B1 THR 118 HA -0.01 0.32 1.08 -0.75 4.39 5.03 1sn0B1 THR 118 HB 0.07 -0.02 -0.00 -0.04 4.32 4.33 1sn0B1 THR 118 HG23 0.13 0.00 0.11 -0.04 1.22 1.42 1sn0B1 THR 119 H -0.02 0.76 0.32 -0.55 8.28 8.79 1sn0B1 THR 119 HA 0.01 0.16 0.91 -0.75 4.39 4.71 1sn0B1 THR 119 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 1sn0B1 THR 119 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 1sn0B1 ALA 120 H 0.00 0.23 0.21 -0.55 8.40 8.30 1sn0B1 ALA 120 HA -0.02 0.30 1.10 -0.75 4.34 4.97 1sn0B1 ALA 120 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1sn0B1 VAL 121 H -0.01 0.61 0.33 -0.55 8.24 8.62 1sn0B1 VAL 121 HA -0.02 0.17 0.93 -0.75 4.13 4.46 1sn0B1 VAL 121 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 1sn0B1 VAL 121 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.73 1sn0B1 VAL 121 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.80 1sn0B1 VAL 122 H -0.06 0.20 0.11 -0.55 8.24 7.94 1sn0B1 VAL 122 HA -0.28 0.40 1.04 -0.75 4.13 4.54 1sn0B1 VAL 122 HB -0.11 -0.04 0.12 -0.04 2.12 2.05 1sn0B1 VAL 122 HG13 -0.28 0.02 -0.12 -0.04 0.97 0.55 1sn0B1 VAL 122 HG23 -0.30 -0.01 -0.15 -0.04 0.95 0.45 1sn0B1 SER 123 H -0.10 0.65 0.35 -0.55 8.46 8.81 1sn0B1 SER 123 HA -0.04 0.18 0.97 -0.75 4.49 4.84 1sn0B1 SER 123 HB2 -0.02 -0.11 0.07 -0.04 3.95 3.85 1sn0B1 SER 123 HB3 -0.02 0.05 -0.14 -0.04 3.93 3.78 1sn0B1 SER 124 H -0.02 0.16 0.15 -0.55 8.46 8.20 1sn0B1 SER 124 HA -0.01 0.39 0.77 -0.75 4.49 4.88 1sn0B1 SER 124 HB2 0.11 0.08 0.20 -0.04 3.95 4.29 1sn0B1 SER 124 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.97 1sn0B1 VAL 125 H -0.04 -0.06 -0.52 -0.55 8.24 7.07 1sn0B1 VAL 125 HA -0.03 -0.01 0.10 -0.75 4.13 3.44 1sn0B1 VAL 125 HB -0.06 -0.02 -0.02 -0.04 2.12 1.98 1sn0B1 VAL 125 HG13 -0.09 0.04 -0.15 -0.04 0.97 0.72 1sn0B1 VAL 125 HG23 -0.26 0.06 -0.25 -0.04 0.95 0.46