============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 10.947 11.216 33.785 -99.200 -91.000 TYR 11 0.840 6.756 14.396 40.855 -99.200 -91.000 TYR 24 0.840 4.154 25.850 24.608 -99.200 -91.000 HIS 27 0.900 7.221 29.764 26.520 -99.200 -91.000 TYR 38 0.840 9.112 28.995 39.454 -99.200 -91.000 HIS 40 0.900 12.553 30.824 36.316 -99.200 -91.000 PHE 42 1.000 17.455 24.616 33.579 -99.200 -91.000 TRP 45 1.040 23.723 29.281 33.965 -99.200 -91.000 TRP6 45 1.020 23.373 30.624 35.877 -99.200 -91.000 PHE 48 1.000 21.259 18.932 34.903 -99.200 -91.000 PHE 50 1.000 17.837 19.182 30.013 -99.200 -91.000 TYR 56 0.840 17.137 23.238 27.100 -99.200 -91.000 TYR 57 0.840 11.215 29.004 27.707 -99.200 -91.000 TRP 59 1.040 4.957 24.394 35.362 -99.200 -91.000 TRP6 59 1.020 3.950 26.494 35.761 -99.200 -91.000 TYR 68 0.840 4.138 27.593 41.465 -99.200 -91.000 PHE 80 1.000 7.663 24.645 29.530 -99.200 -91.000 HIS 92 0.900 16.580 23.769 43.390 -99.200 -91.000 PHE 100 1.000 17.132 23.386 39.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ch0B1 ALA 1 HA -0.02 -0.04 0.13 -0.75 4.34 3.65 1ch0B1 ALA 1 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 1ch0B1 CYS 2 H -0.02 0.14 0.01 -0.55 8.50 8.08 1ch0B1 CYS 2 HA -0.02 0.11 0.76 -0.75 4.58 4.68 1ch0B1 CYS 2 HB2 -0.01 -0.01 -0.07 -0.04 2.97 2.84 1ch0B1 CYS 2 HB3 0.00 -0.00 -0.11 -0.04 2.97 2.82 1ch0B1 ASP 3 H -0.03 0.10 0.16 -0.55 8.40 8.08 1ch0B1 ASP 3 HA -0.20 0.07 0.38 -0.75 4.63 4.14 1ch0B1 ASP 3 HB2 -0.09 0.08 0.26 -0.04 2.71 2.92 1ch0B1 ASP 3 HB3 -0.37 0.02 0.10 -0.04 2.70 2.41 1ch0B1 TYR 4 H 0.08 0.65 0.07 -0.55 8.29 8.54 1ch0B1 TYR 4 HA 0.03 0.18 0.72 -0.75 4.56 4.74 1ch0B1 TYR 4 HB2 0.10 -0.08 -0.02 -0.04 3.06 3.01 1ch0B1 TYR 4 HB3 0.05 -0.01 -0.13 -0.04 2.98 2.85 1ch0B1 TYR 4 HD2 0.01 -0.01 -0.11 -0.04 7.15 6.99 1ch0B1 TYR 4 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1ch0B1 THR 5 H 0.14 0.07 -0.00 -0.55 8.28 7.94 1ch0B1 THR 5 HA 0.06 0.35 1.06 -0.75 4.39 5.11 1ch0B1 THR 5 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1ch0B1 THR 5 HG23 0.01 0.02 -0.34 -0.04 1.22 0.86 1ch0B1 CYS 6 H 0.10 0.48 0.06 -0.55 8.50 8.59 1ch0B1 CYS 6 HA 0.07 0.15 0.84 -0.75 4.58 4.88 1ch0B1 CYS 6 HB2 0.22 -0.04 0.15 -0.04 2.97 3.26 1ch0B1 CYS 6 HB3 0.09 -0.00 -0.03 -0.04 2.97 2.99 1ch0B1 GLY 7 H 0.04 0.28 0.03 -0.55 8.43 8.23 1ch0B1 GLY 7 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 1ch0B1 GLY 7 HA3 0.03 -0.03 0.48 -0.51 4.01 3.97 1ch0B1 SER 8 H -0.00 0.11 0.34 -0.55 8.46 8.36 1ch0B1 SER 8 HA -0.02 0.23 0.79 -0.75 4.49 4.73 1ch0B1 SER 8 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 1ch0B1 SER 8 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1ch0B1 ASN 9 H -0.04 0.44 0.17 -0.55 8.53 8.56 1ch0B1 ASN 9 HA -0.20 0.11 0.66 -0.75 4.76 4.57 1ch0B1 ASN 9 HB2 -0.07 0.04 0.22 -0.04 2.88 3.02 1ch0B1 ASN 9 HB3 -0.76 0.04 -0.00 -0.04 2.79 2.03 1ch0B1 ASN 9 HD21 0.03 -0.05 0.08 -0.04 7.03 7.05 1ch0B1 ASN 9 HD22 0.05 0.11 0.15 -0.04 7.74 8.02 1ch0B1 CYS 10 H -0.27 0.21 0.17 -0.55 8.50 8.06 1ch0B1 CYS 10 HA -0.10 0.14 0.80 -0.75 4.58 4.67 1ch0B1 CYS 10 HB2 -0.08 0.06 -0.00 -0.04 2.97 2.91 1ch0B1 CYS 10 HB3 -0.11 -0.00 0.20 -0.04 2.97 3.02 1ch0B1 TYR 11 H 0.06 0.79 0.31 -0.55 8.29 8.90 1ch0B1 TYR 11 HA 0.04 0.17 1.02 -0.75 4.56 5.03 1ch0B1 TYR 11 HB2 0.11 0.09 0.05 -0.04 3.06 3.26 1ch0B1 TYR 11 HB3 0.08 -0.06 -0.09 -0.04 2.98 2.87 1ch0B1 TYR 11 HD2 0.02 -0.03 -0.09 -0.04 7.15 7.01 1ch0B1 TYR 11 HE2 -0.01 0.06 -0.08 -0.04 6.85 6.79 1ch0B1 SER 12 H 0.17 0.20 0.24 -0.55 8.46 8.53 1ch0B1 SER 12 HA 0.05 0.14 1.01 -0.75 4.49 4.94 1ch0B1 SER 12 HB2 0.06 -0.00 0.18 -0.04 3.95 4.15 1ch0B1 SER 12 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 1ch0B1 SER 13 H 0.02 0.27 0.18 -0.55 8.46 8.39 1ch0B1 SER 13 HA 0.13 0.05 0.32 -0.75 4.49 4.24 1ch0B1 SER 13 HB2 0.04 0.06 0.06 -0.04 3.95 4.07 1ch0B1 SER 13 HB3 0.02 0.08 0.14 -0.04 3.93 4.13 1ch0B1 SER 14 H 0.04 0.02 -0.58 -0.55 8.46 7.40 1ch0B1 SER 14 HA 0.03 0.11 0.43 -0.75 4.49 4.29 1ch0B1 SER 14 HB2 0.04 -0.02 0.05 -0.04 3.95 3.98 1ch0B1 SER 14 HB3 0.03 0.07 0.03 -0.04 3.93 4.01 1ch0B1 ASP 15 H 0.08 0.39 0.06 -0.55 8.40 8.39 1ch0B1 ASP 15 HA 0.07 0.11 0.47 -0.75 4.63 4.53 1ch0B1 ASP 15 HB2 0.18 -0.03 0.15 -0.04 2.71 2.96 1ch0B1 ASP 15 HB3 0.15 0.05 0.01 -0.04 2.70 2.86 1ch0B1 VAL 16 H 0.07 0.32 -0.17 -0.55 8.24 7.91 1ch0B1 VAL 16 HA -0.05 0.04 0.30 -0.75 4.13 3.67 1ch0B1 VAL 16 HB 0.09 0.06 0.04 -0.04 2.12 2.27 1ch0B1 VAL 16 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 1ch0B1 VAL 16 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 1ch0B1 SER 17 H 0.03 0.57 -0.25 -0.55 8.46 8.26 1ch0B1 SER 17 HA -0.02 0.03 0.43 -0.75 4.49 4.17 1ch0B1 SER 17 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.90 1ch0B1 SER 17 HB3 0.00 0.01 0.11 -0.04 3.93 4.00 1ch0B1 THR 18 H 0.02 0.45 -0.13 -0.55 8.28 8.07 1ch0B1 THR 18 HA -0.00 0.03 0.42 -0.75 4.39 4.09 1ch0B1 THR 18 HB 0.04 -0.03 0.00 -0.04 4.32 4.29 1ch0B1 THR 18 HG23 0.02 0.00 0.05 -0.04 1.22 1.25 1ch0B1 ALA 19 H 0.05 0.43 -0.34 -0.55 8.40 8.00 1ch0B1 ALA 19 HA 0.24 0.03 0.51 -0.75 4.34 4.37 1ch0B1 ALA 19 HB3 0.18 0.03 0.05 -0.04 1.41 1.63 1ch0B1 GLN 20 H 0.02 0.49 -0.09 -0.55 8.47 8.34 1ch0B1 GLN 20 HA -0.05 0.01 0.29 -0.75 4.36 3.86 1ch0B1 GLN 20 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 1ch0B1 GLN 20 HB3 -0.09 0.12 0.13 -0.04 2.02 2.14 1ch0B1 GLN 20 HG2 -0.33 -0.00 -0.22 -0.04 2.40 1.80 1ch0B1 GLN 20 HG3 -0.01 -0.05 -0.12 -0.04 2.39 2.17 1ch0B1 GLN 20 HE21 -0.12 0.05 -0.20 -0.04 6.97 6.66 1ch0B1 GLN 20 HE22 -0.25 0.01 -0.20 -0.04 7.69 7.20 1ch0B1 ALA 21 H -0.10 0.56 -0.19 -0.55 8.40 8.13 1ch0B1 ALA 21 HA -0.16 0.02 0.34 -0.75 4.34 3.79 1ch0B1 ALA 21 HB3 -0.07 0.03 0.06 -0.04 1.41 1.40 1ch0B1 ALA 22 H -0.11 0.37 -0.21 -0.55 8.40 7.90 1ch0B1 ALA 22 HA -0.14 -0.01 0.38 -0.75 4.34 3.82 1ch0B1 ALA 22 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1ch0B1 GLY 23 H -0.78 0.50 -0.23 -0.55 8.43 7.38 1ch0B1 GLY 23 HA2 -1.86 0.03 0.40 -0.51 4.01 2.07 1ch0B1 GLY 23 HA3 -1.19 0.02 0.26 -0.51 4.01 2.59 1ch0B1 TYR 24 H -0.57 0.79 0.01 -0.55 8.29 7.97 1ch0B1 TYR 24 HA -0.51 0.01 0.36 -0.75 4.56 3.66 1ch0B1 TYR 24 HB2 -0.84 -0.02 0.04 -0.04 3.06 2.20 1ch0B1 TYR 24 HB3 -0.39 0.06 0.06 -0.04 2.98 2.67 1ch0B1 TYR 24 HD2 -0.29 -0.00 -0.12 -0.04 7.15 6.69 1ch0B1 TYR 24 HE2 0.04 0.01 -0.09 -0.04 6.85 6.78 1ch0B1 LYS 25 H -0.23 0.68 -0.17 -0.55 8.42 8.14 1ch0B1 LYS 25 HA -0.16 -0.03 0.37 -0.75 4.32 3.75 1ch0B1 LYS 25 HB2 -0.11 0.01 0.10 -0.04 1.87 1.83 1ch0B1 LYS 25 HB3 -0.16 0.16 0.18 -0.04 1.79 1.93 1ch0B1 LYS 25 HG2 -0.09 0.00 -0.22 -0.04 1.46 1.11 1ch0B1 LYS 25 HG3 -0.08 -0.05 0.02 -0.04 1.46 1.31 1ch0B1 LYS 25 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 1ch0B1 LYS 25 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.60 1ch0B1 LYS 25 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1ch0B1 LYS 25 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1ch0B1 LEU 26 H -0.25 0.48 -0.08 -0.55 8.37 7.98 1ch0B1 LEU 26 HA -0.10 -0.08 0.45 -0.75 4.35 3.86 1ch0B1 LEU 26 HB2 -0.19 0.07 0.22 -0.04 1.64 1.69 1ch0B1 LEU 26 HB3 -0.00 0.48 0.13 -0.04 1.64 2.21 1ch0B1 LEU 26 HG 0.02 -0.10 -0.05 -0.04 1.64 1.47 1ch0B1 LEU 26 HD13 -0.12 0.05 0.06 -0.04 0.93 0.88 1ch0B1 LEU 26 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 1ch0B1 HIS 27 H -0.16 0.54 -0.14 -0.55 8.41 8.11 1ch0B1 HIS 27 HA -0.18 0.04 0.32 -0.75 4.63 4.05 1ch0B1 HIS 27 HB2 -0.08 -0.02 0.02 -0.04 3.26 3.14 1ch0B1 HIS 27 HB3 -0.44 0.05 0.16 -0.04 3.20 2.93 1ch0B1 HIS 27 HD2 -0.52 0.02 -0.07 -0.04 6.97 6.36 1ch0B1 HIS 27 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.61 1ch0B1 GLU 28 H -0.49 0.67 -0.16 -0.55 8.60 8.08 1ch0B1 GLU 28 HA -0.51 -0.00 0.46 -0.75 4.29 3.48 1ch0B1 GLU 28 HB2 -0.68 0.02 0.10 -0.04 2.09 1.49 1ch0B1 GLU 28 HB3 -0.28 0.07 0.16 -0.04 1.99 1.89 1ch0B1 GLU 28 HG2 -0.14 -0.02 -0.11 -0.04 2.34 2.02 1ch0B1 GLU 28 HG3 -0.18 -0.03 0.04 -0.04 2.34 2.14 1ch0B1 ASP 29 H -0.21 0.47 -0.02 -0.55 8.40 8.10 1ch0B1 ASP 29 HA -0.11 -0.01 0.45 -0.75 4.63 4.21 1ch0B1 ASP 29 HB2 -0.10 0.08 0.20 -0.04 2.71 2.86 1ch0B1 ASP 29 HB3 -0.07 -0.08 0.05 -0.04 2.70 2.57 1ch0B1 GLY 30 H -0.18 0.52 -0.27 -0.55 8.43 7.95 1ch0B1 GLY 30 HA2 -0.12 0.04 0.25 -0.51 4.01 3.67 1ch0B1 GLY 30 HA3 -0.09 0.05 0.66 -0.51 4.01 4.13 1ch0B1 GLU 31 H -0.06 0.21 -0.03 -0.55 8.60 8.18 1ch0B1 GLU 31 HA 0.01 0.09 0.75 -0.75 4.29 4.38 1ch0B1 GLU 31 HB2 0.02 0.02 -0.00 -0.04 2.09 2.09 1ch0B1 GLU 31 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 1ch0B1 GLU 31 HG2 -0.05 -0.01 0.09 -0.04 2.34 2.33 1ch0B1 GLU 31 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1ch0B1 THR 32 H 0.06 0.11 0.16 -0.55 8.28 8.07 1ch0B1 THR 32 HA 0.19 0.36 0.89 -0.75 4.39 5.07 1ch0B1 THR 32 HB 0.17 -0.11 -0.18 -0.04 4.32 4.15 1ch0B1 THR 32 HG23 0.11 0.05 -0.38 -0.04 1.22 0.95 1ch0B1 VAL 33 H 0.33 0.70 0.33 -0.55 8.24 9.05 1ch0B1 VAL 33 HA 0.13 0.16 0.83 -0.75 4.13 4.50 1ch0B1 VAL 33 HB 0.07 0.07 -0.05 -0.04 2.12 2.17 1ch0B1 VAL 33 HG13 0.16 0.01 -0.21 -0.04 0.97 0.89 1ch0B1 VAL 33 HG23 0.50 0.04 -0.21 -0.04 0.95 1.24 1ch0B1 GLY 34 H 0.09 0.18 0.19 -0.55 8.43 8.34 1ch0B1 GLY 34 HA2 0.17 0.17 0.49 -0.51 4.01 4.33 1ch0B1 GLY 34 HA3 0.44 0.05 0.59 -0.51 4.01 4.58 1ch0B1 SER 35 H 0.15 0.18 0.19 -0.55 8.46 8.43 1ch0B1 SER 35 HA 0.04 0.18 0.58 -0.75 4.49 4.53 1ch0B1 SER 35 HB2 0.03 0.04 0.08 -0.04 3.95 4.05 1ch0B1 SER 35 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 1ch0B1 ASN 36 H -0.00 0.03 -0.11 -0.55 8.53 7.90 1ch0B1 ASN 36 HA -0.11 0.20 0.70 -0.75 4.76 4.80 1ch0B1 ASN 36 HB2 -0.39 -0.06 -0.01 -0.04 2.88 2.37 1ch0B1 ASN 36 HB3 -0.37 0.07 0.05 -0.04 2.79 2.49 1ch0B1 ASN 36 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1ch0B1 ASN 36 HD22 -0.09 0.03 -0.00 -0.04 7.74 7.64 1ch0B1 SER 37 H -0.01 0.12 -0.73 -0.55 8.46 7.29 1ch0B1 SER 37 HA 0.09 0.08 0.14 -0.75 4.49 4.04 1ch0B1 SER 37 HB2 -0.02 0.13 -0.08 -0.04 3.95 3.95 1ch0B1 SER 37 HB3 0.07 0.03 -0.00 -0.04 3.93 3.98 1ch0B1 TYR 38 H 0.29 0.71 0.21 -0.55 8.29 8.96 1ch0B1 TYR 38 HA 0.22 0.10 0.64 -0.75 4.56 4.77 1ch0B1 TYR 38 HB2 0.12 -0.02 0.06 -0.04 3.06 3.19 1ch0B1 TYR 38 HB3 0.08 0.02 0.06 -0.04 2.98 3.10 1ch0B1 TYR 38 HD2 -0.19 0.07 -0.04 -0.04 7.15 6.95 1ch0B1 TYR 38 HE2 -0.10 -0.04 -0.10 -0.04 6.85 6.57 1ch0B1 PRO 39 HA 0.49 0.15 0.52 -0.51 4.44 5.09 1ch0B1 PRO 39 HB2 0.15 -0.03 -0.11 -0.04 2.28 2.25 1ch0B1 PRO 39 HB3 0.48 -0.06 0.04 -0.04 2.02 2.44 1ch0B1 PRO 39 HG2 0.15 0.02 -0.02 -0.04 2.03 2.15 1ch0B1 PRO 39 HG3 0.13 0.14 0.08 -0.04 2.03 2.33 1ch0B1 PRO 39 HD2 0.21 0.26 0.36 -0.04 3.68 4.47 1ch0B1 PRO 39 HD3 0.20 0.03 0.21 -0.04 3.65 4.05 1ch0B1 HIS 40 H -0.09 0.30 0.31 -0.55 8.41 8.38 1ch0B1 HIS 40 HA 0.16 0.16 0.81 -0.75 4.63 5.00 1ch0B1 HIS 40 HB2 0.07 -0.11 0.17 -0.04 3.26 3.35 1ch0B1 HIS 40 HB3 0.04 0.50 0.06 -0.04 3.20 3.75 1ch0B1 HIS 40 HD2 -0.52 0.15 -0.33 -0.04 6.97 6.22 1ch0B1 HIS 40 HE1 0.14 -0.09 -0.04 -0.04 7.75 7.72 1ch0B1 GLU 41 H 0.33 0.15 0.17 -0.55 8.60 8.69 1ch0B1 GLU 41 HA 0.26 0.20 0.52 -0.75 4.29 4.51 1ch0B1 GLU 41 HB2 0.17 -0.00 0.14 -0.04 2.09 2.36 1ch0B1 GLU 41 HB3 0.10 -0.05 -0.03 -0.04 1.99 1.97 1ch0B1 GLU 41 HG2 0.29 0.05 0.09 -0.04 2.34 2.72 1ch0B1 GLU 41 HG3 0.38 0.03 0.10 -0.04 2.34 2.81 1ch0B1 PHE 42 H 0.04 0.48 0.09 -0.55 8.34 8.39 1ch0B1 PHE 42 HA -0.06 0.19 0.89 -0.75 4.62 4.88 1ch0B1 PHE 42 HB2 -0.14 0.03 -0.19 -0.04 3.15 2.81 1ch0B1 PHE 42 HB3 -0.11 -0.10 -0.19 -0.04 3.06 2.62 1ch0B1 PHE 42 HD2 -0.13 0.03 -0.13 -0.04 7.28 7.01 1ch0B1 PHE 42 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.18 1ch0B1 PHE 42 HZ 0.08 -0.04 -0.16 -0.04 7.32 7.16 1ch0B1 ARG 43 H -0.47 0.26 0.05 -0.55 8.46 7.75 1ch0B1 ARG 43 HA -0.11 0.10 0.68 -0.75 4.34 4.25 1ch0B1 ARG 43 HB2 -0.63 0.03 0.16 -0.04 1.90 1.42 1ch0B1 ARG 43 HB3 0.17 0.01 -0.02 -0.04 1.80 1.92 1ch0B1 ARG 43 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 1ch0B1 ARG 43 HG3 0.30 0.04 -0.01 -0.04 1.67 1.96 1ch0B1 ARG 43 HD2 0.23 0.02 -0.02 -0.04 3.22 3.41 1ch0B1 ARG 43 HD3 0.07 -0.02 0.03 -0.04 3.22 3.25 1ch0B1 ASN 44 H -0.05 0.23 0.09 -0.55 8.53 8.25 1ch0B1 ASN 44 HA -0.52 0.06 0.38 -0.75 4.76 3.93 1ch0B1 ASN 44 HB2 0.19 0.08 0.11 -0.04 2.88 3.23 1ch0B1 ASN 44 HB3 0.10 0.08 0.23 -0.04 2.79 3.16 1ch0B1 ASN 44 HD21 -0.26 0.01 0.13 -0.04 7.03 6.86 1ch0B1 ASN 44 HD22 0.15 0.15 0.07 -0.04 7.74 8.07 1ch0B1 TRP 45 H -0.24 0.69 0.18 -0.55 7.97 8.05 1ch0B1 TRP 45 HA -0.09 0.08 0.31 -0.75 4.62 4.17 1ch0B1 TRP 45 HB2 -0.06 -0.02 0.09 -0.04 3.23 3.20 1ch0B1 TRP 45 HB3 -0.05 0.03 0.02 -0.04 3.23 3.18 1ch0B1 TRP 45 HD1 -0.08 -0.09 -0.28 -0.04 7.22 6.73 1ch0B1 TRP 45 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.08 1ch0B1 TRP 45 HE3 0.01 -0.01 0.00 -0.04 7.59 7.56 1ch0B1 TRP 45 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.40 1ch0B1 TRP 45 HZ3 0.02 0.00 0.01 -0.04 7.13 7.12 1ch0B1 TRP 45 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1ch0B1 GLN 46 H -0.05 0.01 -0.22 -0.55 8.47 7.67 1ch0B1 GLN 46 HA -0.10 0.17 0.54 -0.75 4.36 4.22 1ch0B1 GLN 46 HB2 -0.53 -0.10 -0.04 -0.04 2.15 1.44 1ch0B1 GLN 46 HB3 -0.65 0.06 -0.04 -0.04 2.02 1.35 1ch0B1 GLN 46 HG2 -0.03 0.06 0.01 -0.04 2.40 2.41 1ch0B1 GLN 46 HG3 0.08 -0.05 -0.04 -0.04 2.39 2.34 1ch0B1 GLN 46 HE21 0.24 0.56 0.19 -0.04 6.97 7.93 1ch0B1 GLN 46 HE22 0.05 -0.01 0.05 -0.04 7.69 7.74 1ch0B1 GLY 47 H -0.15 0.15 -0.48 -0.55 8.43 7.40 1ch0B1 GLY 47 HA2 -0.09 0.05 0.30 -0.51 4.01 3.76 1ch0B1 GLY 47 HA3 -0.12 0.09 0.36 -0.51 4.01 3.83 1ch0B1 PHE 48 H -0.23 -0.02 -0.01 -0.55 8.34 7.53 1ch0B1 PHE 48 HA -0.24 0.17 0.56 -0.75 4.62 4.36 1ch0B1 PHE 48 HB2 -1.21 -0.05 -0.05 -0.04 3.15 1.80 1ch0B1 PHE 48 HB3 -0.87 0.06 -0.12 -0.04 3.06 2.09 1ch0B1 PHE 48 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.09 1ch0B1 PHE 48 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 1ch0B1 PHE 48 HZ 0.12 0.12 -0.41 -0.04 7.32 7.12 1ch0B1 ASP 49 H -0.03 0.13 0.08 -0.55 8.40 8.03 1ch0B1 ASP 49 HA -0.02 0.14 0.49 -0.75 4.63 4.48 1ch0B1 ASP 49 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1ch0B1 ASP 49 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 1ch0B1 PHE 50 H 0.05 0.38 0.14 -0.55 8.34 8.35 1ch0B1 PHE 50 HA 0.01 0.17 0.82 -0.75 4.62 4.87 1ch0B1 PHE 50 HB2 0.09 0.03 0.06 -0.04 3.15 3.29 1ch0B1 PHE 50 HB3 0.04 -0.01 -0.04 -0.04 3.06 3.02 1ch0B1 PHE 50 HD2 -0.36 0.13 -0.07 -0.04 7.28 6.93 1ch0B1 PHE 50 HE2 -0.16 -0.06 -0.20 -0.04 7.38 6.92 1ch0B1 PHE 50 HZ -0.34 -0.05 -0.23 -0.04 7.32 6.65 1ch0B1 SER 51 H 0.19 0.17 0.21 -0.55 8.46 8.47 1ch0B1 SER 51 HA 0.11 0.09 0.46 -0.75 4.49 4.40 1ch0B1 SER 51 HB2 0.08 -0.01 0.16 -0.04 3.95 4.14 1ch0B1 SER 51 HB3 0.07 -0.02 0.01 -0.04 3.93 3.94 1ch0B1 VAL 52 H 0.11 0.03 -0.03 -0.55 8.24 7.80 1ch0B1 VAL 52 HA 0.07 0.14 0.61 -0.75 4.13 4.20 1ch0B1 VAL 52 HB 0.05 -0.02 0.03 -0.04 2.12 2.14 1ch0B1 VAL 52 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1ch0B1 VAL 52 HG23 0.09 0.00 -0.26 -0.04 0.95 0.74 1ch0B1 SER 53 H 0.03 0.06 0.10 -0.55 8.46 8.11 1ch0B1 SER 53 HA 0.03 0.18 0.65 -0.75 4.49 4.59 1ch0B1 SER 53 HB2 -0.02 0.01 0.07 -0.04 3.95 3.96 1ch0B1 SER 53 HB3 -0.05 -0.01 0.13 -0.04 3.93 3.96 1ch0B1 SER 54 H -0.24 0.08 0.12 -0.55 8.46 7.88 1ch0B1 SER 54 HA -1.04 0.07 0.21 -0.75 4.49 2.97 1ch0B1 SER 54 HB2 -0.21 0.04 0.06 -0.04 3.95 3.79 1ch0B1 SER 54 HB3 -0.35 -0.07 0.17 -0.04 3.93 3.64 1ch0B1 PRO 55 HA -0.35 0.00 0.43 -0.51 4.44 4.01 1ch0B1 PRO 55 HB2 -0.34 0.12 0.05 -0.04 2.28 2.07 1ch0B1 PRO 55 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 1ch0B1 PRO 55 HG2 0.07 -0.04 0.09 -0.04 2.03 2.11 1ch0B1 PRO 55 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 1ch0B1 PRO 55 HD2 0.00 0.09 0.43 -0.04 3.68 4.16 1ch0B1 PRO 55 HD3 -0.02 0.10 0.16 -0.04 3.65 3.85 1ch0B1 TYR 56 H -0.31 0.14 0.23 -0.55 8.29 7.81 1ch0B1 TYR 56 HA -0.35 0.29 0.92 -0.75 4.56 4.67 1ch0B1 TYR 56 HB2 0.04 0.18 0.13 -0.04 3.06 3.37 1ch0B1 TYR 56 HB3 -0.09 -0.04 0.02 -0.04 2.98 2.83 1ch0B1 TYR 56 HD2 -0.05 0.04 -0.11 -0.04 7.15 6.99 1ch0B1 TYR 56 HE2 0.06 0.03 -0.21 -0.04 6.85 6.69 1ch0B1 TYR 57 H -0.31 0.39 0.29 -0.55 8.29 8.11 1ch0B1 TYR 57 HA -0.13 0.13 0.75 -0.75 4.56 4.55 1ch0B1 TYR 57 HB2 -1.29 -0.01 -0.06 -0.04 3.06 1.66 1ch0B1 TYR 57 HB3 -0.44 0.05 -0.17 -0.04 2.98 2.37 1ch0B1 TYR 57 HD2 -0.07 -0.02 -0.36 -0.04 7.15 6.65 1ch0B1 TYR 57 HE2 0.03 -0.05 -0.14 -0.04 6.85 6.65 1ch0B1 GLU 58 H -0.12 0.68 0.20 -0.55 8.60 8.82 1ch0B1 GLU 58 HA -0.43 0.08 0.69 -0.75 4.29 3.87 1ch0B1 GLU 58 HB2 -0.22 -0.05 -0.02 -0.04 2.09 1.76 1ch0B1 GLU 58 HB3 -0.40 0.07 0.10 -0.04 1.99 1.72 1ch0B1 GLU 58 HG2 -0.22 -0.00 -0.31 -0.04 2.34 1.77 1ch0B1 GLU 58 HG3 -0.46 -0.07 -0.13 -0.04 2.34 1.65 1ch0B1 TRP 59 H -0.19 0.36 0.26 -0.55 7.97 7.86 1ch0B1 TRP 59 HA -0.25 0.14 0.78 -0.75 4.62 4.54 1ch0B1 TRP 59 HB2 0.04 0.04 -0.16 -0.04 3.23 3.11 1ch0B1 TRP 59 HB3 -0.02 0.03 0.06 -0.04 3.23 3.26 1ch0B1 TRP 59 HD1 -0.01 -0.17 -0.31 -0.04 7.22 6.69 1ch0B1 TRP 59 HE1 0.03 -0.12 0.08 -0.04 10.20 10.15 1ch0B1 TRP 59 HE3 0.13 -0.03 0.01 -0.04 7.59 7.66 1ch0B1 TRP 59 HZ2 0.12 -0.01 -0.04 -0.04 7.44 7.46 1ch0B1 TRP 59 HZ3 0.24 0.19 -0.54 -0.04 7.13 6.98 1ch0B1 TRP 59 HH2 0.17 0.06 -0.12 -0.04 7.19 7.26 1ch0B1 PRO 60 HA -0.55 0.25 0.64 -0.51 4.44 4.27 1ch0B1 PRO 60 HB2 -1.14 -0.10 0.03 -0.04 2.28 1.04 1ch0B1 PRO 60 HB3 -0.78 0.19 0.07 -0.04 2.02 1.46 1ch0B1 PRO 60 HG2 -2.29 -0.01 0.01 -0.04 2.03 -0.30 1ch0B1 PRO 60 HG3 -1.63 0.07 -0.04 -0.04 2.03 0.39 1ch0B1 PRO 60 HD2 -2.12 0.11 0.16 -0.04 3.68 1.78 1ch0B1 PRO 60 HD3 -1.26 0.18 0.13 -0.04 3.65 2.65 1ch0B1 ILE 61 H -0.31 0.51 0.11 -0.55 8.25 8.00 1ch0B1 ILE 61 HA -0.13 0.14 0.84 -0.75 4.18 4.27 1ch0B1 ILE 61 HB -0.20 0.03 -0.13 -0.04 1.89 1.55 1ch0B1 ILE 61 HG12 -0.49 0.06 -0.28 -0.04 1.49 0.74 1ch0B1 ILE 61 HG13 -0.15 0.06 -0.08 -0.04 1.21 1.00 1ch0B1 ILE 61 HG23 -0.43 -0.01 -0.18 -0.04 0.93 0.26 1ch0B1 ILE 61 HD13 -0.57 -0.04 -0.21 -0.04 0.88 0.02 1ch0B1 LEU 62 H -0.04 0.23 0.04 -0.55 8.37 8.06 1ch0B1 LEU 62 HA 0.01 0.10 0.48 -0.75 4.35 4.19 1ch0B1 LEU 62 HB2 0.05 0.03 0.00 -0.04 1.64 1.69 1ch0B1 LEU 62 HB3 0.05 -0.13 0.03 -0.04 1.64 1.54 1ch0B1 LEU 62 HG 0.02 0.05 -0.07 -0.04 1.64 1.60 1ch0B1 LEU 62 HD13 0.06 -0.03 -0.27 -0.04 0.93 0.64 1ch0B1 LEU 62 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 1ch0B1 SER 63 H 0.08 0.15 0.20 -0.55 8.46 8.35 1ch0B1 SER 63 HA 0.16 0.14 0.51 -0.75 4.49 4.56 1ch0B1 SER 63 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 1ch0B1 SER 63 HB3 0.06 -0.01 0.16 -0.04 3.93 4.10 1ch0B1 SER 64 H 0.06 0.02 -0.17 -0.55 8.46 7.83 1ch0B1 SER 64 HA 0.03 0.18 0.49 -0.75 4.49 4.43 1ch0B1 SER 64 HB2 0.03 0.08 0.12 -0.04 3.95 4.13 1ch0B1 SER 64 HB3 0.03 0.00 0.06 -0.04 3.93 3.97 1ch0B1 GLY 65 H 0.11 0.21 -0.97 -0.55 8.43 7.23 1ch0B1 GLY 65 HA2 0.12 0.04 0.21 -0.51 4.01 3.87 1ch0B1 GLY 65 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1ch0B1 ASP 66 H 0.07 -0.07 -0.44 -0.55 8.40 7.41 1ch0B1 ASP 66 HA 0.06 0.24 0.82 -0.75 4.63 4.99 1ch0B1 ASP 66 HB2 0.04 0.12 -0.20 -0.04 2.71 2.63 1ch0B1 ASP 66 HB3 0.04 -0.10 -0.18 -0.04 2.70 2.42 1ch0B1 VAL 67 H 0.07 0.18 0.08 -0.55 8.24 8.02 1ch0B1 VAL 67 HA 0.18 0.11 0.73 -0.75 4.13 4.39 1ch0B1 VAL 67 HB 0.25 0.11 0.02 -0.04 2.12 2.46 1ch0B1 VAL 67 HG13 0.11 0.01 -0.04 -0.04 0.97 1.01 1ch0B1 VAL 67 HG23 0.08 -0.00 0.01 -0.04 0.95 1.00 1ch0B1 TYR 68 H 0.17 0.20 0.14 -0.55 8.29 8.26 1ch0B1 TYR 68 HA -0.10 -0.09 0.32 -0.75 4.56 3.93 1ch0B1 TYR 68 HB2 -0.48 0.03 0.04 -0.04 3.06 2.61 1ch0B1 TYR 68 HB3 -0.86 0.11 0.09 -0.04 2.98 2.27 1ch0B1 TYR 68 HD2 -0.49 0.07 -0.19 -0.04 7.15 6.49 1ch0B1 TYR 68 HE2 0.01 0.16 -0.49 -0.04 6.85 6.49 1ch0B1 SER 69 H -0.56 -0.14 0.21 -0.55 8.46 7.43 1ch0B1 SER 69 HA -0.11 0.31 0.92 -0.75 4.49 4.86 1ch0B1 SER 69 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 1ch0B1 SER 69 HB3 -0.06 0.13 -0.05 -0.04 3.93 3.92 1ch0B1 GLY 70 H -1.20 -0.16 0.14 -0.55 8.43 6.66 1ch0B1 GLY 70 HA2 -0.26 -0.02 0.31 -0.51 4.01 3.54 1ch0B1 GLY 70 HA3 -0.16 0.22 0.81 -0.51 4.01 4.37 1ch0B1 GLY 71 H -0.31 -0.14 0.09 -0.55 8.43 7.52 1ch0B1 GLY 71 HA2 0.01 0.19 0.54 -0.51 4.01 4.24 1ch0B1 GLY 71 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 1ch0B1 SER 72 H 0.06 0.11 0.13 -0.55 8.46 8.21 1ch0B1 SER 72 HA 0.10 0.17 0.58 -0.75 4.49 4.59 1ch0B1 SER 72 HB2 0.04 -0.03 0.17 -0.04 3.95 4.10 1ch0B1 SER 72 HB3 0.04 -0.03 0.03 -0.04 3.93 3.92 1ch0B1 PRO 73 HA -0.27 0.01 0.40 -0.51 4.44 4.07 1ch0B1 PRO 73 HB2 -0.37 0.10 -0.06 -0.04 2.28 1.90 1ch0B1 PRO 73 HB3 -0.60 0.01 0.05 -0.04 2.02 1.44 1ch0B1 PRO 73 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 1ch0B1 PRO 73 HG3 0.10 0.05 0.06 -0.04 2.03 2.20 1ch0B1 PRO 73 HD2 0.07 0.04 0.27 -0.04 3.68 4.02 1ch0B1 PRO 73 HD3 0.16 0.27 0.27 -0.04 3.65 4.31 1ch0B1 GLY 74 H -0.01 0.07 -0.13 -0.55 8.43 7.82 1ch0B1 GLY 74 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1ch0B1 GLY 74 HA3 -0.01 0.08 0.63 -0.51 4.01 4.20 1ch0B1 ALA 75 H 0.03 0.08 0.19 -0.55 8.40 8.16 1ch0B1 ALA 75 HA 0.18 0.33 0.91 -0.75 4.34 5.01 1ch0B1 ALA 75 HB3 0.09 -0.05 0.12 -0.04 1.41 1.53 1ch0B1 ASP 76 H -0.01 0.08 0.08 -0.55 8.40 7.99 1ch0B1 ASP 76 HA -0.05 0.22 1.06 -0.75 4.63 5.11 1ch0B1 ASP 76 HB2 -0.05 0.19 0.16 -0.04 2.71 2.96 1ch0B1 ASP 76 HB3 -0.09 0.06 0.04 -0.04 2.70 2.67 1ch0B1 ARG 77 H -0.20 0.88 0.43 -0.55 8.46 9.01 1ch0B1 ARG 77 HA -0.31 0.20 1.00 -0.75 4.34 4.47 1ch0B1 ARG 77 HB2 -0.51 -0.08 -0.09 -0.04 1.90 1.19 1ch0B1 ARG 77 HB3 -0.43 -0.02 -0.12 -0.04 1.80 1.19 1ch0B1 ARG 77 HG2 -0.10 -0.05 -0.68 -0.04 1.67 0.80 1ch0B1 ARG 77 HG3 -0.14 -0.01 -0.27 -0.04 1.67 1.21 1ch0B1 ARG 77 HD2 -0.31 -0.05 -0.33 -0.04 3.22 2.49 1ch0B1 ARG 77 HD3 -0.39 0.08 -0.31 -0.04 3.22 2.56 1ch0B1 VAL 78 H -0.20 0.98 0.36 -0.55 8.24 8.84 1ch0B1 VAL 78 HA -0.26 0.13 1.01 -0.75 4.13 4.26 1ch0B1 VAL 78 HB 0.13 0.07 0.08 -0.04 2.12 2.36 1ch0B1 VAL 78 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1ch0B1 VAL 78 HG23 -0.13 -0.02 -0.10 -0.04 0.95 0.66 1ch0B1 VAL 79 H -0.36 0.69 0.34 -0.55 8.24 8.35 1ch0B1 VAL 79 HA -0.49 0.47 1.09 -0.75 4.13 4.45 1ch0B1 VAL 79 HB -0.71 -0.06 0.11 -0.04 2.12 1.42 1ch0B1 VAL 79 HG13 -0.62 -0.01 -0.17 -0.04 0.97 0.14 1ch0B1 VAL 79 HG23 -0.93 -0.01 -0.22 -0.04 0.95 -0.25 1ch0B1 PHE 80 H -0.64 0.55 0.34 -0.55 8.34 8.04 1ch0B1 PHE 80 HA -0.12 0.12 1.04 -0.75 4.62 4.90 1ch0B1 PHE 80 HB2 -0.05 -0.00 -0.03 -0.04 3.15 3.02 1ch0B1 PHE 80 HB3 -0.09 -0.06 -0.18 -0.04 3.06 2.69 1ch0B1 PHE 80 HD2 0.04 0.03 -0.35 -0.04 7.28 6.95 1ch0B1 PHE 80 HE2 -0.29 0.00 -0.19 -0.04 7.38 6.85 1ch0B1 PHE 80 HZ -0.18 0.12 -0.35 -0.04 7.32 6.88 1ch0B1 ASN 81 H 0.19 0.32 0.27 -0.55 8.53 8.76 1ch0B1 ASN 81 HA 0.12 0.34 1.20 -0.75 4.76 5.66 1ch0B1 ASN 81 HB2 -0.03 0.24 0.21 -0.04 2.88 3.26 1ch0B1 ASN 81 HB3 0.12 -0.04 -0.06 -0.04 2.79 2.77 1ch0B1 ASN 81 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 1ch0B1 ASN 81 HD22 0.01 0.50 0.00 -0.04 7.74 8.21 1ch0B1 GLU 82 H 0.12 0.44 0.14 -0.55 8.60 8.75 1ch0B1 GLU 82 HA 0.45 0.11 0.34 -0.75 4.29 4.43 1ch0B1 GLU 82 HB2 0.21 0.03 0.15 -0.04 2.09 2.44 1ch0B1 GLU 82 HB3 0.11 0.02 0.03 -0.04 1.99 2.11 1ch0B1 GLU 82 HG2 0.19 0.01 0.02 -0.04 2.34 2.52 1ch0B1 GLU 82 HG3 0.27 0.02 0.07 -0.04 2.34 2.66 1ch0B1 ASN 83 H 0.07 -0.00 -0.48 -0.55 8.53 7.57 1ch0B1 ASN 83 HA 0.01 0.24 0.74 -0.75 4.76 5.00 1ch0B1 ASN 83 HB2 -0.01 -0.09 -0.06 -0.04 2.88 2.68 1ch0B1 ASN 83 HB3 -0.03 0.03 0.08 -0.04 2.79 2.83 1ch0B1 ASN 83 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1ch0B1 ASN 83 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 1ch0B1 ASN 84 H -0.04 0.64 -0.22 -0.55 8.53 8.37 1ch0B1 ASN 84 HA -0.45 0.05 0.24 -0.75 4.76 3.85 1ch0B1 ASN 84 HB2 -1.65 0.03 -0.19 -0.04 2.88 1.03 1ch0B1 ASN 84 HB3 -0.49 0.27 0.17 -0.04 2.79 2.70 1ch0B1 ASN 84 HD21 -0.26 -0.06 0.01 -0.04 7.03 6.69 1ch0B1 ASN 84 HD22 -0.31 0.05 0.04 -0.04 7.74 7.47 1ch0B1 GLN 85 H -0.02 -0.03 -0.09 -0.55 8.47 7.80 1ch0B1 GLN 85 HA -0.06 0.22 0.79 -0.75 4.36 4.55 1ch0B1 GLN 85 HB2 0.01 -0.10 -0.03 -0.04 2.15 1.99 1ch0B1 GLN 85 HB3 -0.01 0.06 -0.07 -0.04 2.02 1.96 1ch0B1 GLN 85 HG2 -0.03 0.07 -0.09 -0.04 2.40 2.30 1ch0B1 GLN 85 HG3 -0.04 0.03 -0.32 -0.04 2.39 2.02 1ch0B1 GLN 85 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1ch0B1 GLN 85 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1ch0B1 LEU 86 H -0.03 0.17 0.10 -0.55 8.37 8.07 1ch0B1 LEU 86 HA -0.03 0.11 0.63 -0.75 4.35 4.31 1ch0B1 LEU 86 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1ch0B1 LEU 86 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 1ch0B1 LEU 86 HG -0.09 0.01 -0.37 -0.04 1.64 1.14 1ch0B1 LEU 86 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 1ch0B1 LEU 86 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1ch0B1 ALA 87 H -0.22 0.64 0.44 -0.55 8.40 8.71 1ch0B1 ALA 87 HA -0.22 0.02 0.67 -0.75 4.34 4.05 1ch0B1 ALA 87 HB3 -0.92 0.00 -0.09 -0.04 1.41 0.36 1ch0B1 GLY 88 H -0.38 0.35 0.24 -0.55 8.43 8.09 1ch0B1 GLY 88 HA2 -0.20 0.07 0.29 -0.51 4.01 3.67 1ch0B1 GLY 88 HA3 -0.06 0.13 0.44 -0.51 4.01 4.01 1ch0B1 VAL 89 H -0.36 0.27 0.14 -0.55 8.24 7.74 1ch0B1 VAL 89 HA -0.36 0.31 1.12 -0.75 4.13 4.44 1ch0B1 VAL 89 HB -0.65 0.01 0.15 -0.04 2.12 1.58 1ch0B1 VAL 89 HG13 -0.24 0.01 -0.13 -0.04 0.97 0.56 1ch0B1 VAL 89 HG23 -0.62 -0.01 -0.11 -0.04 0.95 0.16 1ch0B1 ILE 90 H -0.36 0.47 0.24 -0.55 8.25 8.05 1ch0B1 ILE 90 HA -0.22 0.14 1.06 -0.75 4.18 4.40 1ch0B1 ILE 90 HB -0.27 -0.03 -0.10 -0.04 1.89 1.44 1ch0B1 ILE 90 HG12 -0.62 0.02 -0.10 -0.04 1.49 0.75 1ch0B1 ILE 90 HG13 -0.66 0.01 -0.27 -0.04 1.21 0.24 1ch0B1 ILE 90 HG23 -0.59 -0.01 -0.33 -0.04 0.93 -0.05 1ch0B1 ILE 90 HD13 -1.22 -0.00 -0.21 -0.04 0.88 -0.58 1ch0B1 THR 91 H 0.01 0.56 0.30 -0.55 8.28 8.60 1ch0B1 THR 91 HA 0.03 0.33 0.97 -0.75 4.39 4.96 1ch0B1 THR 91 HB 0.02 -0.03 -0.16 -0.04 4.32 4.11 1ch0B1 THR 91 HG23 0.04 0.04 -0.08 -0.04 1.22 1.18 1ch0B1 HIS 92 H 0.05 0.55 0.31 -0.55 8.41 8.78 1ch0B1 HIS 92 HA -0.10 0.30 0.61 -0.75 4.63 4.68 1ch0B1 HIS 92 HB2 -0.04 -0.15 0.18 -0.04 3.26 3.21 1ch0B1 HIS 92 HB3 -0.09 0.03 0.01 -0.04 3.20 3.10 1ch0B1 HIS 92 HD2 -0.04 0.01 0.03 -0.04 6.97 6.93 1ch0B1 HIS 92 HE1 -0.95 0.05 -0.29 -0.04 7.75 6.52 1ch0B1 THR 93 H 0.10 -0.03 -0.08 -0.55 8.28 7.71 1ch0B1 THR 93 HA 0.05 0.02 0.36 -0.75 4.39 4.06 1ch0B1 THR 93 HB 0.05 -0.03 0.00 -0.04 4.32 4.30 1ch0B1 THR 93 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1ch0B1 GLY 94 H 0.04 0.14 0.22 -0.55 8.43 8.28 1ch0B1 GLY 94 HA2 0.03 -0.04 0.33 -0.51 4.01 3.83 1ch0B1 GLY 94 HA3 0.04 0.12 0.69 -0.51 4.01 4.36 1ch0B1 ALA 95 H 0.06 0.71 -0.01 -0.55 8.40 8.61 1ch0B1 ALA 95 HA 0.06 0.09 0.65 -0.75 4.34 4.39 1ch0B1 ALA 95 HB3 0.09 0.00 -0.24 -0.04 1.41 1.22 1ch0B1 SER 96 H 0.05 0.11 0.09 -0.55 8.46 8.16 1ch0B1 SER 96 HA 0.01 0.11 0.67 -0.75 4.49 4.53 1ch0B1 SER 96 HB2 0.03 -0.02 0.07 -0.04 3.95 3.99 1ch0B1 SER 96 HB3 0.02 -0.02 0.04 -0.04 3.93 3.92 1ch0B1 GLY 97 H -0.01 0.11 0.14 -0.55 8.43 8.12 1ch0B1 GLY 97 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1ch0B1 GLY 97 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.83 1ch0B1 ASN 98 H -0.01 0.09 0.12 -0.55 8.53 8.19 1ch0B1 ASN 98 HA -0.20 0.17 0.65 -0.75 4.76 4.62 1ch0B1 ASN 98 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.84 1ch0B1 ASN 98 HB3 0.03 -0.00 0.15 -0.04 2.79 2.93 1ch0B1 ASN 98 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1ch0B1 ASN 98 HD22 0.04 -0.01 0.04 -0.04 7.74 7.76 1ch0B1 ASN 99 H -0.01 0.47 -0.52 -0.55 8.53 7.92 1ch0B1 ASN 99 HA 0.06 0.13 0.85 -0.75 4.76 5.05 1ch0B1 ASN 99 HB2 0.07 0.07 0.04 -0.04 2.88 3.02 1ch0B1 ASN 99 HB3 0.14 -0.05 0.14 -0.04 2.79 2.98 1ch0B1 ASN 99 HD21 0.06 -0.08 -0.09 -0.04 7.03 6.88 1ch0B1 ASN 99 HD22 0.05 0.13 -0.03 -0.04 7.74 7.85 1ch0B1 PHE 100 H 0.36 0.11 0.12 -0.55 8.34 8.37 1ch0B1 PHE 100 HA 0.07 0.31 0.76 -0.75 4.62 5.01 1ch0B1 PHE 100 HB2 0.34 -0.06 -0.10 -0.04 3.15 3.29 1ch0B1 PHE 100 HB3 -0.01 -0.10 -0.09 -0.04 3.06 2.81 1ch0B1 PHE 100 HD2 -0.06 -0.07 -0.27 -0.04 7.28 6.85 1ch0B1 PHE 100 HE2 -0.20 0.03 -0.18 -0.04 7.38 6.99 1ch0B1 PHE 100 HZ -0.01 0.02 -0.17 -0.04 7.32 7.12 1ch0B1 VAL 101 H 0.20 0.35 0.20 -0.55 8.24 8.43 1ch0B1 VAL 101 HA 0.28 0.08 0.66 -0.75 4.13 4.39 1ch0B1 VAL 101 HB 0.13 0.03 -0.27 -0.04 2.12 1.98 1ch0B1 VAL 101 HG13 0.07 0.08 -0.13 -0.04 0.97 0.94 1ch0B1 VAL 101 HG23 0.09 0.04 -0.05 -0.04 0.95 0.99 1ch0B1 GLU 102 H 0.01 0.14 0.09 -0.55 8.60 8.29 1ch0B1 GLU 102 HA -0.30 -0.03 0.53 -0.75 4.29 3.75 1ch0B1 GLU 102 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.14 1ch0B1 GLU 102 HB3 -0.12 0.17 0.05 -0.04 1.99 2.05 1ch0B1 GLU 102 HG2 -0.84 -0.05 -0.04 -0.04 2.34 1.37 1ch0B1 GLU 102 HG3 -0.38 -0.04 0.04 -0.04 2.34 1.92 1ch0B1 CYS 103 H -0.12 0.48 0.47 -0.55 8.50 8.79 1ch0B1 CYS 103 HA 0.02 0.04 0.50 -0.75 4.58 4.39 1ch0B1 CYS 103 HB2 -0.01 0.01 -0.03 -0.04 2.97 2.90 1ch0B1 CYS 103 HB3 0.08 -0.03 -0.39 -0.04 2.97 2.59 1ch0B1 THR 104 H 0.06 0.35 0.22 -0.55 8.28 8.35 1ch0B1 THR 104 HA 0.06 0.17 0.36 -0.75 4.39 4.23 1ch0B1 THR 104 HB 0.04 0.02 0.12 -0.04 4.32 4.45 1ch0B1 THR 104 HG23 0.03 0.01 0.06 -0.04 1.22 1.29