============================================================================= 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. TYR 4 0.840 4.685 4.226 7.738 -99.200 -91.000 TYR 11 0.840 -2.670 9.239 5.743 -99.200 -91.000 TYR 24 0.840 -4.889 -10.134 3.464 -99.200 -91.000 HIS 27 0.900 -3.939 -10.498 -3.737 -99.200 -91.000 TYR 38 0.840 -6.004 1.559 -6.814 -99.200 -91.000 HIS 40 0.900 -1.758 -3.017 -7.607 -99.200 -91.000 TYR 42 0.840 6.933 -2.608 -5.767 -99.200 -91.000 TYR 45 0.840 13.103 -5.548 -10.122 -99.200 -91.000 PHE 48 1.000 11.145 0.456 -1.925 -99.200 -91.000 PHE 50 1.000 9.382 -2.201 1.823 -99.200 -91.000 TYR 56 0.840 7.288 -6.709 0.090 -99.200 -91.000 TYR 57 0.840 0.278 -9.621 -2.720 -99.200 -91.000 TRP 59 1.040 -5.897 -0.490 -0.080 -99.200 -91.000 TRP6 59 1.020 -7.847 -0.750 -1.449 -99.200 -91.000 TYR 68 0.840 -9.378 3.185 -5.843 -99.200 -91.000 PHE 80 1.000 -1.336 -5.477 0.597 -99.200 -91.000 HIS 92 0.900 2.974 4.887 -8.425 -99.200 -91.000 PHE 100 1.000 5.591 1.310 -6.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyyA1 ALA 1 HA -0.01 -0.07 0.10 -0.75 4.34 3.61 1iyyA1 ALA 1 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1iyyA1 CYS 2 H 0.01 -0.06 0.07 -0.55 8.50 7.97 1iyyA1 CYS 2 HA 0.05 -0.14 0.49 -0.75 4.58 4.22 1iyyA1 CYS 2 HB2 0.07 -0.14 -0.68 -0.04 2.97 2.18 1iyyA1 CYS 2 HB3 0.02 -0.02 -0.32 -0.04 2.97 2.62 1iyyA1 ASP 3 H -0.06 -0.12 0.15 -0.55 8.40 7.83 1iyyA1 ASP 3 HA -0.08 0.32 0.81 -0.75 4.63 4.92 1iyyA1 ASP 3 HB2 -0.15 -0.02 -0.02 -0.04 2.71 2.48 1iyyA1 ASP 3 HB3 -0.48 -0.05 0.02 -0.04 2.70 2.14 1iyyA1 TYR 4 H 0.07 0.22 -0.13 -0.55 8.29 7.91 1iyyA1 TYR 4 HA 0.05 0.26 0.85 -0.75 4.56 4.97 1iyyA1 TYR 4 HB2 0.10 -0.01 0.07 -0.04 3.06 3.18 1iyyA1 TYR 4 HB3 0.04 -0.02 0.15 -0.04 2.98 3.11 1iyyA1 TYR 4 HD2 0.05 0.02 0.01 -0.04 7.15 7.19 1iyyA1 TYR 4 HE2 0.04 0.05 0.03 -0.04 6.85 6.93 1iyyA1 THR 5 H 0.10 0.32 -0.35 -0.55 8.28 7.81 1iyyA1 THR 5 HA 0.16 0.32 0.32 -0.75 4.39 4.43 1iyyA1 THR 5 HB 0.07 0.09 -0.05 -0.04 4.32 4.39 1iyyA1 THR 5 HG23 0.05 0.02 0.04 -0.04 1.22 1.29 1iyyA1 CYS 6 H 0.08 0.45 0.15 -0.55 8.50 8.64 1iyyA1 CYS 6 HA 0.05 0.16 0.78 -0.75 4.58 4.81 1iyyA1 CYS 6 HB2 -0.05 0.05 -0.01 -0.04 2.97 2.91 1iyyA1 CYS 6 HB3 0.01 -0.03 0.03 -0.04 2.97 2.94 1iyyA1 GLY 7 H 0.02 0.16 0.11 -0.55 8.43 8.18 1iyyA1 GLY 7 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 1iyyA1 GLY 7 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1iyyA1 SER 8 H 0.04 -0.01 -0.72 -0.55 8.46 7.23 1iyyA1 SER 8 HA 0.04 -0.02 0.13 -0.75 4.49 3.89 1iyyA1 SER 8 HB2 0.04 0.24 0.30 -0.04 3.95 4.48 1iyyA1 SER 8 HB3 0.03 -0.04 0.13 -0.04 3.93 4.01 1iyyA1 ASN 9 H 0.09 0.07 -0.44 -0.55 8.53 7.70 1iyyA1 ASN 9 HA 0.12 0.18 0.74 -0.75 4.76 5.04 1iyyA1 ASN 9 HB2 0.18 0.02 0.13 -0.04 2.88 3.17 1iyyA1 ASN 9 HB3 0.40 -0.07 -0.01 -0.04 2.79 3.07 1iyyA1 ASN 9 HD21 0.11 -0.11 -0.07 -0.04 7.03 6.92 1iyyA1 ASN 9 HD22 0.08 0.02 -0.07 -0.04 7.74 7.72 1iyyA1 CYS 10 H 0.09 0.23 -0.11 -0.55 8.50 8.15 1iyyA1 CYS 10 HA 0.12 -0.05 0.23 -0.75 4.58 4.13 1iyyA1 CYS 10 HB2 0.05 0.00 0.09 -0.04 2.97 3.07 1iyyA1 CYS 10 HB3 0.04 -0.01 0.11 -0.04 2.97 3.06 1iyyA1 TYR 11 H 0.32 0.40 0.16 -0.55 8.29 8.63 1iyyA1 TYR 11 HA 0.05 0.09 0.51 -0.75 4.56 4.46 1iyyA1 TYR 11 HB2 0.12 0.34 0.25 -0.04 3.06 3.73 1iyyA1 TYR 11 HB3 0.11 -0.10 -0.11 -0.04 2.98 2.85 1iyyA1 TYR 11 HD2 0.05 0.13 -0.13 -0.04 7.15 7.17 1iyyA1 TYR 11 HE2 0.02 -0.01 -0.39 -0.04 6.85 6.43 1iyyA1 SER 12 H -0.02 0.22 0.16 -0.55 8.46 8.27 1iyyA1 SER 12 HA 0.06 -0.00 0.69 -0.75 4.49 4.48 1iyyA1 SER 12 HB2 -0.01 0.17 0.23 -0.04 3.95 4.30 1iyyA1 SER 12 HB3 0.03 -0.31 0.16 -0.04 3.93 3.77 1iyyA1 SER 13 H 0.06 0.13 0.30 -0.55 8.46 8.41 1iyyA1 SER 13 HA 0.32 0.11 0.38 -0.75 4.49 4.55 1iyyA1 SER 13 HB2 0.10 0.11 0.07 -0.04 3.95 4.19 1iyyA1 SER 13 HB3 -0.07 -0.04 0.15 -0.04 3.93 3.92 1iyyA1 SER 14 H 0.06 0.00 -0.31 -0.55 8.46 7.67 1iyyA1 SER 14 HA 0.05 0.19 0.55 -0.75 4.49 4.52 1iyyA1 SER 14 HB2 0.02 0.09 0.06 -0.04 3.95 4.08 1iyyA1 SER 14 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 1iyyA1 ASP 15 H 0.06 0.07 -0.25 -0.55 8.40 7.74 1iyyA1 ASP 15 HA 0.03 0.13 0.59 -0.75 4.63 4.64 1iyyA1 ASP 15 HB2 0.02 -0.12 0.21 -0.04 2.71 2.77 1iyyA1 ASP 15 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 1iyyA1 VAL 16 H 0.13 0.39 -0.23 -0.55 8.24 7.98 1iyyA1 VAL 16 HA 0.14 0.04 0.37 -0.75 4.13 3.92 1iyyA1 VAL 16 HB 0.13 0.16 0.04 -0.04 2.12 2.41 1iyyA1 VAL 16 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 1iyyA1 VAL 16 HG23 0.26 -0.00 -0.10 -0.04 0.95 1.07 1iyyA1 SER 17 H 0.07 0.21 -0.52 -0.55 8.46 7.67 1iyyA1 SER 17 HA 0.01 0.13 0.43 -0.75 4.49 4.30 1iyyA1 SER 17 HB2 0.04 0.04 0.17 -0.04 3.95 4.16 1iyyA1 SER 17 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 1iyyA1 THR 18 H 0.03 0.27 -0.20 -0.55 8.28 7.82 1iyyA1 THR 18 HA -0.01 0.06 0.40 -0.75 4.39 4.09 1iyyA1 THR 18 HB 0.02 0.01 -0.01 -0.04 4.32 4.29 1iyyA1 THR 18 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1iyyA1 ALA 19 H 0.06 0.45 -0.16 -0.55 8.40 8.21 1iyyA1 ALA 19 HA 0.11 0.01 0.41 -0.75 4.34 4.11 1iyyA1 ALA 19 HB3 0.21 0.04 0.13 -0.04 1.41 1.75 1iyyA1 GLN 20 H -0.00 0.23 -0.84 -0.55 8.47 7.31 1iyyA1 GLN 20 HA -0.16 0.02 0.41 -0.75 4.36 3.87 1iyyA1 GLN 20 HB2 -0.03 0.14 0.30 -0.04 2.15 2.52 1iyyA1 GLN 20 HB3 -0.10 0.06 0.09 -0.04 2.02 2.02 1iyyA1 GLN 20 HG2 -0.02 -0.07 -0.10 -0.04 2.40 2.17 1iyyA1 GLN 20 HG3 -0.04 0.14 -0.13 -0.04 2.39 2.32 1iyyA1 GLN 20 HE21 -0.93 -0.04 -0.30 -0.04 6.97 5.65 1iyyA1 GLN 20 HE22 0.08 0.04 -0.36 -0.04 7.69 7.41 1iyyA1 ALA 21 H -0.10 0.60 -0.10 -0.55 8.40 8.26 1iyyA1 ALA 21 HA -0.04 -0.03 0.51 -0.75 4.34 4.03 1iyyA1 ALA 21 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1iyyA1 ALA 22 H -0.29 0.26 -0.87 -0.55 8.40 6.95 1iyyA1 ALA 22 HA -0.33 0.10 0.55 -0.75 4.34 3.90 1iyyA1 ALA 22 HB3 -0.17 0.03 0.12 -0.04 1.41 1.35 1iyyA1 GLY 23 H -1.54 0.42 -0.01 -0.55 8.43 6.75 1iyyA1 GLY 23 HA2 -1.80 0.05 0.43 -0.51 4.01 2.19 1iyyA1 GLY 23 HA3 -1.17 0.07 0.26 -0.51 4.01 2.66 1iyyA1 TYR 24 H -0.57 0.16 -0.66 -0.55 8.29 6.67 1iyyA1 TYR 24 HA -0.09 0.13 0.45 -0.75 4.56 4.31 1iyyA1 TYR 24 HB2 -0.54 0.02 -0.02 -0.04 3.06 2.47 1iyyA1 TYR 24 HB3 -0.35 -0.03 0.12 -0.04 2.98 2.69 1iyyA1 TYR 24 HD2 -0.02 0.06 -0.09 -0.04 7.15 7.06 1iyyA1 TYR 24 HE2 -0.06 0.07 -0.11 -0.04 6.85 6.71 1iyyA1 GLN 25 H -0.29 0.44 -0.12 -0.55 8.47 7.95 1iyyA1 GLN 25 HA -0.55 -0.01 0.29 -0.75 4.36 3.33 1iyyA1 GLN 25 HB2 -0.24 0.40 0.26 -0.04 2.15 2.53 1iyyA1 GLN 25 HB3 -0.24 0.00 -0.02 -0.04 2.02 1.72 1iyyA1 GLN 25 HG2 -0.15 -0.02 0.02 -0.04 2.40 2.21 1iyyA1 GLN 25 HG3 -0.23 -0.03 0.09 -0.04 2.39 2.18 1iyyA1 GLN 25 HE21 -0.18 -0.00 0.01 -0.04 6.97 6.75 1iyyA1 GLN 25 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.56 1iyyA1 LEU 26 H -0.33 0.21 -0.85 -0.55 8.37 6.85 1iyyA1 LEU 26 HA -0.14 0.01 0.45 -0.75 4.35 3.92 1iyyA1 LEU 26 HB2 -0.31 0.13 0.01 -0.04 1.64 1.42 1iyyA1 LEU 26 HB3 -0.06 0.06 -0.15 -0.04 1.64 1.46 1iyyA1 LEU 26 HG -0.02 -0.04 -0.18 -0.04 1.64 1.36 1iyyA1 LEU 26 HD13 0.01 0.02 -0.35 -0.04 0.93 0.57 1iyyA1 LEU 26 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 1iyyA1 HIS 27 H -0.05 0.33 -0.08 -0.55 8.41 8.07 1iyyA1 HIS 27 HA -0.02 0.08 0.36 -0.75 4.63 4.29 1iyyA1 HIS 27 HB2 0.08 0.06 0.13 -0.04 3.26 3.49 1iyyA1 HIS 27 HB3 0.02 -0.05 0.12 -0.04 3.20 3.25 1iyyA1 HIS 27 HD2 -0.72 0.01 -0.08 -0.04 6.97 6.14 1iyyA1 HIS 27 HE1 0.13 -0.04 0.00 -0.04 7.75 7.80 1iyyA1 GLU 28 H -0.33 0.48 -0.34 -0.55 8.60 7.86 1iyyA1 GLU 28 HA -0.33 0.11 0.59 -0.75 4.29 3.92 1iyyA1 GLU 28 HB2 -0.56 -0.05 -0.03 -0.04 2.09 1.41 1iyyA1 GLU 28 HB3 -0.43 0.02 -0.06 -0.04 1.99 1.49 1iyyA1 GLU 28 HG2 -0.16 0.03 0.08 -0.04 2.34 2.25 1iyyA1 GLU 28 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 1iyyA1 ASP 29 H -0.22 0.34 -0.21 -0.55 8.40 7.76 1iyyA1 ASP 29 HA -0.12 0.01 0.47 -0.75 4.63 4.24 1iyyA1 ASP 29 HB2 -0.14 0.23 0.33 -0.04 2.71 3.09 1iyyA1 ASP 29 HB3 -0.08 -0.18 0.08 -0.04 2.70 2.48 1iyyA1 GLY 30 H -0.10 0.36 -0.57 -0.55 8.43 7.57 1iyyA1 GLY 30 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 1iyyA1 GLY 30 HA3 -0.04 0.03 0.53 -0.51 4.01 4.02 1iyyA1 GLU 31 H -0.04 -0.02 -0.78 -0.55 8.60 7.21 1iyyA1 GLU 31 HA 0.01 0.04 0.32 -0.75 4.29 3.90 1iyyA1 GLU 31 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1iyyA1 GLU 31 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1iyyA1 GLU 31 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1iyyA1 GLU 31 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1iyyA1 THR 32 H 0.03 0.22 0.18 -0.55 8.28 8.16 1iyyA1 THR 32 HA 0.10 0.11 0.48 -0.75 4.39 4.32 1iyyA1 THR 32 HB 0.09 -0.04 -0.10 -0.04 4.32 4.22 1iyyA1 THR 32 HG23 0.10 -0.03 0.16 -0.04 1.22 1.41 1iyyA1 VAL 33 H 0.20 0.05 0.22 -0.55 8.24 8.16 1iyyA1 VAL 33 HA 0.12 0.25 0.87 -0.75 4.13 4.62 1iyyA1 VAL 33 HB 0.27 0.12 0.12 -0.04 2.12 2.59 1iyyA1 VAL 33 HG13 0.27 0.02 -0.18 -0.04 0.97 1.04 1iyyA1 VAL 33 HG23 0.59 -0.05 -0.01 -0.04 0.95 1.44 1iyyA1 GLY 34 H 0.05 0.21 0.10 -0.55 8.43 8.25 1iyyA1 GLY 34 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1iyyA1 GLY 34 HA3 0.15 -0.02 0.37 -0.51 4.01 4.01 1iyyA1 SER 35 H 0.18 0.05 0.42 -0.55 8.46 8.57 1iyyA1 SER 35 HA 0.08 0.03 0.23 -0.75 4.49 4.08 1iyyA1 SER 35 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 1iyyA1 SER 35 HB3 0.05 0.14 0.28 -0.04 3.93 4.36 1iyyA1 ASN 36 H 0.15 0.10 0.25 -0.55 8.53 8.48 1iyyA1 ASN 36 HA 0.07 0.18 0.61 -0.75 4.76 4.86 1iyyA1 ASN 36 HB2 0.11 -0.13 -0.14 -0.04 2.88 2.68 1iyyA1 ASN 36 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 1iyyA1 ASN 36 HD21 0.03 -0.02 0.04 -0.04 7.03 7.05 1iyyA1 ASN 36 HD22 0.03 0.01 0.08 -0.04 7.74 7.81 1iyyA1 SER 37 H 0.12 0.01 0.12 -0.55 8.46 8.16 1iyyA1 SER 37 HA 0.12 -0.09 0.47 -0.75 4.49 4.24 1iyyA1 SER 37 HB2 0.08 -0.06 -0.15 -0.04 3.95 3.77 1iyyA1 SER 37 HB3 0.07 0.11 0.12 -0.04 3.93 4.19 1iyyA1 TYR 38 H 0.28 -0.07 0.11 -0.55 8.29 8.06 1iyyA1 TYR 38 HA -0.13 0.15 0.55 -0.75 4.56 4.37 1iyyA1 TYR 38 HB2 0.16 -0.11 0.09 -0.04 3.06 3.16 1iyyA1 TYR 38 HB3 0.21 0.04 0.06 -0.04 2.98 3.25 1iyyA1 TYR 38 HD2 -0.20 -0.00 -0.07 -0.04 7.15 6.83 1iyyA1 TYR 38 HE2 -0.45 -0.01 -0.01 -0.04 6.85 6.34 1iyyA1 PRO 39 HA 0.19 0.40 0.69 -0.51 4.44 5.22 1iyyA1 PRO 39 HB2 0.17 0.05 0.13 -0.04 2.28 2.60 1iyyA1 PRO 39 HB3 0.29 -0.06 0.20 -0.04 2.02 2.41 1iyyA1 PRO 39 HG2 0.14 0.09 0.05 -0.04 2.03 2.27 1iyyA1 PRO 39 HG3 0.10 -0.02 0.09 -0.04 2.03 2.16 1iyyA1 PRO 39 HD2 0.20 -0.07 0.13 -0.04 3.68 3.90 1iyyA1 PRO 39 HD3 0.56 0.02 0.21 -0.04 3.65 4.40 1iyyA1 HIS 40 H -0.12 0.25 0.39 -0.55 8.41 8.39 1iyyA1 HIS 40 HA 0.02 0.21 0.82 -0.75 4.63 4.93 1iyyA1 HIS 40 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.27 1iyyA1 HIS 40 HB3 0.02 0.09 0.02 -0.04 3.20 3.28 1iyyA1 HIS 40 HD2 -0.10 0.05 0.04 -0.04 6.97 6.92 1iyyA1 HIS 40 HE1 -0.03 -0.20 -0.05 -0.04 7.75 7.43 1iyyA1 LYS 41 H 0.07 0.16 0.17 -0.55 8.42 8.27 1iyyA1 LYS 41 HA -0.69 0.36 1.13 -0.75 4.32 4.36 1iyyA1 LYS 41 HB2 -0.94 0.16 0.08 -0.04 1.87 1.13 1iyyA1 LYS 41 HB3 -0.09 -0.07 0.12 -0.04 1.79 1.71 1iyyA1 LYS 41 HG2 -0.31 0.07 -0.51 -0.04 1.46 0.66 1iyyA1 LYS 41 HG3 -0.24 -0.03 -0.06 -0.04 1.46 1.09 1iyyA1 LYS 41 HD2 -0.07 -0.05 0.14 -0.04 1.69 1.66 1iyyA1 LYS 41 HD3 -0.10 -0.06 -0.13 -0.04 1.68 1.35 1iyyA1 LYS 41 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 1iyyA1 LYS 41 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1iyyA1 TYR 42 H -0.27 0.21 -0.55 -0.55 8.29 7.13 1iyyA1 TYR 42 HA -0.25 0.14 0.74 -0.75 4.56 4.43 1iyyA1 TYR 42 HB2 -0.38 0.04 -0.15 -0.04 3.06 2.52 1iyyA1 TYR 42 HB3 -0.25 -0.04 -0.04 -0.04 2.98 2.61 1iyyA1 TYR 42 HD2 -0.34 0.07 0.02 -0.04 7.15 6.86 1iyyA1 TYR 42 HE2 -0.13 0.04 0.02 -0.04 6.85 6.73 1iyyA1 ASN 43 H -0.34 0.10 0.15 -0.55 8.53 7.89 1iyyA1 ASN 43 HA -0.38 0.20 0.71 -0.75 4.76 4.54 1iyyA1 ASN 43 HB2 -0.20 -0.01 0.09 -0.04 2.88 2.72 1iyyA1 ASN 43 HB3 -0.46 0.02 -0.01 -0.04 2.79 2.30 1iyyA1 ASN 43 HD21 -0.54 0.11 0.11 -0.04 7.03 6.67 1iyyA1 ASN 43 HD22 -0.28 -0.04 0.05 -0.04 7.74 7.43 1iyyA1 ASN 44 H -1.92 -0.08 -0.01 -0.55 8.53 5.98 1iyyA1 ASN 44 HA -0.75 -0.14 0.37 -0.75 4.76 3.48 1iyyA1 ASN 44 HB2 -0.37 0.00 -0.42 -0.04 2.88 2.05 1iyyA1 ASN 44 HB3 -0.28 0.24 0.27 -0.04 2.79 2.98 1iyyA1 ASN 44 HD21 -1.13 -0.09 -0.01 -0.04 7.03 5.76 1iyyA1 ASN 44 HD22 -0.15 0.01 0.00 -0.04 7.74 7.56 1iyyA1 TYR 45 H 0.30 -0.12 0.15 -0.55 8.29 8.07 1iyyA1 TYR 45 HA 0.03 0.20 0.49 -0.75 4.56 4.53 1iyyA1 TYR 45 HB2 0.11 -0.13 -0.16 -0.04 3.06 2.84 1iyyA1 TYR 45 HB3 0.06 0.05 -0.08 -0.04 2.98 2.97 1iyyA1 TYR 45 HD2 0.02 -0.07 -0.00 -0.04 7.15 7.06 1iyyA1 TYR 45 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.76 1iyyA1 GLU 46 H 0.42 -0.06 0.17 -0.55 8.60 8.58 1iyyA1 GLU 46 HA 0.08 0.08 0.37 -0.75 4.29 4.07 1iyyA1 GLU 46 HB2 0.40 -0.08 0.22 -0.04 2.09 2.59 1iyyA1 GLU 46 HB3 -0.44 -0.10 0.10 -0.04 1.99 1.50 1iyyA1 GLU 46 HG2 0.01 0.00 0.07 -0.04 2.34 2.39 1iyyA1 GLU 46 HG3 0.06 0.11 0.07 -0.04 2.34 2.54 1iyyA1 GLY 47 H -0.18 -0.12 -0.10 -0.55 8.43 7.48 1iyyA1 GLY 47 HA2 -0.02 0.09 0.25 -0.51 4.01 3.82 1iyyA1 GLY 47 HA3 -0.11 0.15 0.65 -0.51 4.01 4.18 1iyyA1 PHE 48 H 0.17 0.03 0.06 -0.55 8.34 8.04 1iyyA1 PHE 48 HA -0.18 0.18 0.65 -0.75 4.62 4.52 1iyyA1 PHE 48 HB2 -0.83 0.05 0.05 -0.04 3.15 2.38 1iyyA1 PHE 48 HB3 -1.17 -0.10 0.18 -0.04 3.06 1.93 1iyyA1 PHE 48 HD2 -0.14 0.02 0.01 -0.04 7.28 7.13 1iyyA1 PHE 48 HE2 0.19 -0.15 -0.07 -0.04 7.38 7.30 1iyyA1 PHE 48 HZ 0.25 0.25 -0.43 -0.04 7.32 7.35 1iyyA1 ASP 49 H -0.09 0.06 0.13 -0.55 8.40 7.95 1iyyA1 ASP 49 HA 0.03 0.21 0.67 -0.75 4.63 4.79 1iyyA1 ASP 49 HB2 0.07 0.04 0.17 -0.04 2.71 2.94 1iyyA1 ASP 49 HB3 0.03 0.07 -0.16 -0.04 2.70 2.60 1iyyA1 PHE 50 H -0.26 -0.08 0.05 -0.55 8.34 7.51 1iyyA1 PHE 50 HA 0.09 0.10 0.40 -0.75 4.62 4.45 1iyyA1 PHE 50 HB2 0.21 0.05 0.01 -0.04 3.15 3.38 1iyyA1 PHE 50 HB3 0.14 -0.14 0.21 -0.04 3.06 3.23 1iyyA1 PHE 50 HD2 -0.44 0.03 0.04 -0.04 7.28 6.87 1iyyA1 PHE 50 HE2 -0.34 -0.02 -0.05 -0.04 7.38 6.92 1iyyA1 PHE 50 HZ -0.42 -0.04 -0.21 -0.04 7.32 6.61 1iyyA1 SER 51 H 0.25 0.09 0.16 -0.55 8.46 8.40 1iyyA1 SER 51 HA 0.13 0.19 0.60 -0.75 4.49 4.66 1iyyA1 SER 51 HB2 0.11 -0.06 0.02 -0.04 3.95 3.98 1iyyA1 SER 51 HB3 0.08 -0.01 0.21 -0.04 3.93 4.16 1iyyA1 VAL 52 H 0.27 0.02 -0.02 -0.55 8.24 7.96 1iyyA1 VAL 52 HA 0.07 0.20 0.74 -0.75 4.13 4.38 1iyyA1 VAL 52 HB 0.35 -0.04 0.11 -0.04 2.12 2.51 1iyyA1 VAL 52 HG13 0.08 -0.04 -0.11 -0.04 0.97 0.86 1iyyA1 VAL 52 HG23 0.07 -0.06 -0.20 -0.04 0.95 0.72 1iyyA1 SER 53 H -0.06 0.10 0.02 -0.55 8.46 7.97 1iyyA1 SER 53 HA -0.10 0.23 0.63 -0.75 4.49 4.50 1iyyA1 SER 53 HB2 -0.12 -0.04 -0.13 -0.04 3.95 3.62 1iyyA1 SER 53 HB3 -0.11 -0.05 0.10 -0.04 3.93 3.83 1iyyA1 SER 54 H -0.19 0.13 0.09 -0.55 8.46 7.94 1iyyA1 SER 54 HA -0.38 0.13 0.60 -0.75 4.49 4.08 1iyyA1 SER 54 HB2 -0.17 0.04 0.03 -0.04 3.95 3.81 1iyyA1 SER 54 HB3 -0.18 0.03 0.06 -0.04 3.93 3.80 1iyyA1 PRO 55 HA -0.31 0.13 0.51 -0.51 4.44 4.25 1iyyA1 PRO 55 HB2 0.05 0.09 0.16 -0.04 2.28 2.54 1iyyA1 PRO 55 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 1iyyA1 PRO 55 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1iyyA1 PRO 55 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1iyyA1 PRO 55 HD2 -0.18 -0.09 0.07 -0.04 3.68 3.44 1iyyA1 PRO 55 HD3 -0.14 0.12 0.19 -0.04 3.65 3.78 1iyyA1 TYR 56 H -0.38 0.49 0.33 -0.55 8.29 8.17 1iyyA1 TYR 56 HA -0.22 0.18 0.64 -0.75 4.56 4.41 1iyyA1 TYR 56 HB2 -0.26 0.34 0.18 -0.04 3.06 3.28 1iyyA1 TYR 56 HB3 -0.17 -0.18 0.20 -0.04 2.98 2.79 1iyyA1 TYR 56 HD2 -0.14 0.12 -0.12 -0.04 7.15 6.97 1iyyA1 TYR 56 HE2 0.02 -0.12 -0.05 -0.04 6.85 6.66 1iyyA1 TYR 57 H -0.25 0.07 0.43 -0.55 8.29 7.99 1iyyA1 TYR 57 HA -0.22 0.12 0.93 -0.75 4.56 4.64 1iyyA1 TYR 57 HB2 -2.46 -0.22 -0.15 -0.04 3.06 0.19 1iyyA1 TYR 57 HB3 -0.59 0.08 0.04 -0.04 2.98 2.46 1iyyA1 TYR 57 HD2 -0.42 -0.08 -0.40 -0.04 7.15 6.20 1iyyA1 TYR 57 HE2 -0.03 -0.09 -0.03 -0.04 6.85 6.66 1iyyA1 GLU 58 H 0.26 0.42 0.22 -0.55 8.60 8.95 1iyyA1 GLU 58 HA 0.17 0.21 0.98 -0.75 4.29 4.90 1iyyA1 GLU 58 HB2 0.24 0.04 0.04 -0.04 2.09 2.36 1iyyA1 GLU 58 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 1iyyA1 GLU 58 HG2 -0.52 0.03 -0.13 -0.04 2.34 1.68 1iyyA1 GLU 58 HG3 -0.21 -0.16 -0.48 -0.04 2.34 1.45 1iyyA1 TRP 59 H 0.35 0.38 0.10 -0.55 7.97 8.26 1iyyA1 TRP 59 HA 0.20 0.12 0.52 -0.75 4.62 4.71 1iyyA1 TRP 59 HB2 0.17 0.07 -0.06 -0.04 3.23 3.38 1iyyA1 TRP 59 HB3 0.08 -0.00 -0.10 -0.04 3.23 3.17 1iyyA1 TRP 59 HD1 -0.07 -0.07 -0.26 -0.04 7.22 6.78 1iyyA1 TRP 59 HE1 -0.03 -0.10 0.14 -0.04 10.20 10.16 1iyyA1 TRP 59 HE3 0.08 0.06 0.04 -0.04 7.59 7.73 1iyyA1 TRP 59 HZ2 0.00 -0.20 0.07 -0.04 7.44 7.27 1iyyA1 TRP 59 HZ3 0.12 -0.06 0.02 -0.04 7.13 7.16 1iyyA1 TRP 59 HH2 0.07 0.16 -0.02 -0.04 7.19 7.36 1iyyA1 PRO 60 HA -0.26 0.18 0.50 -0.51 4.44 4.34 1iyyA1 PRO 60 HB2 -0.51 0.00 -0.03 -0.04 2.28 1.70 1iyyA1 PRO 60 HB3 -0.44 0.04 0.14 -0.04 2.02 1.72 1iyyA1 PRO 60 HG2 -1.71 -0.05 0.13 -0.04 2.03 0.36 1iyyA1 PRO 60 HG3 -1.92 0.03 0.10 -0.04 2.03 0.19 1iyyA1 PRO 60 HD2 -2.16 0.09 0.21 -0.04 3.68 1.78 1iyyA1 PRO 60 HD3 -0.37 0.20 0.13 -0.04 3.65 3.58 1iyyA1 ILE 61 H -0.15 0.24 0.08 -0.55 8.25 7.87 1iyyA1 ILE 61 HA 0.11 0.16 0.89 -0.75 4.18 4.59 1iyyA1 ILE 61 HB 0.10 0.09 -0.02 -0.04 1.89 2.02 1iyyA1 ILE 61 HG12 0.14 -0.08 -0.07 -0.04 1.49 1.44 1iyyA1 ILE 61 HG13 0.12 -0.03 -0.37 -0.04 1.21 0.89 1iyyA1 ILE 61 HG23 -0.11 -0.02 0.07 -0.04 0.93 0.84 1iyyA1 ILE 61 HD13 0.24 0.03 -0.03 -0.04 0.88 1.08 1iyyA1 LEU 62 H 0.16 0.19 0.10 -0.55 8.37 8.27 1iyyA1 LEU 62 HA 0.29 0.23 0.87 -0.75 4.35 4.98 1iyyA1 LEU 62 HB2 0.09 0.00 -0.11 -0.04 1.64 1.58 1iyyA1 LEU 62 HB3 0.09 -0.08 0.10 -0.04 1.64 1.71 1iyyA1 LEU 62 HG 0.04 0.03 -0.18 -0.04 1.64 1.50 1iyyA1 LEU 62 HD13 0.00 -0.09 -0.05 -0.04 0.93 0.75 1iyyA1 LEU 62 HD23 -0.04 0.01 -0.50 -0.04 0.89 0.32 1iyyA1 SER 63 H 0.15 0.12 0.11 -0.55 8.46 8.30 1iyyA1 SER 63 HA -0.08 0.20 0.71 -0.75 4.49 4.57 1iyyA1 SER 63 HB2 -1.06 0.00 -0.05 -0.04 3.95 2.80 1iyyA1 SER 63 HB3 -0.43 0.06 0.13 -0.04 3.93 3.65 1iyyA1 SER 64 H 0.03 -0.12 -0.04 -0.55 8.46 7.78 1iyyA1 SER 64 HA -0.02 0.21 0.69 -0.75 4.49 4.62 1iyyA1 SER 64 HB2 0.01 -0.13 -0.07 -0.04 3.95 3.72 1iyyA1 SER 64 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 1iyyA1 GLY 65 H 0.03 -0.06 0.08 -0.55 8.43 7.94 1iyyA1 GLY 65 HA2 0.01 0.14 0.42 -0.51 4.01 4.07 1iyyA1 GLY 65 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 1iyyA1 ASP 66 H 0.03 0.17 0.04 -0.55 8.40 8.08 1iyyA1 ASP 66 HA 0.05 0.04 0.16 -0.75 4.63 4.12 1iyyA1 ASP 66 HB2 0.01 0.19 -0.45 -0.04 2.71 2.41 1iyyA1 ASP 66 HB3 0.02 0.08 -0.07 -0.04 2.70 2.69 1iyyA1 VAL 67 H 0.08 0.14 0.05 -0.55 8.24 7.96 1iyyA1 VAL 67 HA 0.35 -0.01 0.34 -0.75 4.13 4.06 1iyyA1 VAL 67 HB 0.13 0.04 -0.03 -0.04 2.12 2.22 1iyyA1 VAL 67 HG13 0.43 0.03 -0.06 -0.04 0.97 1.33 1iyyA1 VAL 67 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1iyyA1 TYR 68 H 0.23 0.11 0.13 -0.55 8.29 8.20 1iyyA1 TYR 68 HA -0.22 -0.02 0.29 -0.75 4.56 3.86 1iyyA1 TYR 68 HB2 -0.86 0.01 0.10 -0.04 3.06 2.27 1iyyA1 TYR 68 HB3 -1.42 0.01 0.16 -0.04 2.98 1.69 1iyyA1 TYR 68 HD2 -0.40 -0.01 -0.07 -0.04 7.15 6.63 1iyyA1 TYR 68 HE2 0.01 0.02 -0.18 -0.04 6.85 6.66 1iyyA1 SER 69 H -0.43 0.10 -0.05 -0.55 8.46 7.53 1iyyA1 SER 69 HA -0.52 -0.07 0.39 -0.75 4.49 3.54 1iyyA1 SER 69 HB2 -0.09 -0.01 0.15 -0.04 3.95 3.96 1iyyA1 SER 69 HB3 -0.06 -0.01 0.15 -0.04 3.93 3.97 1iyyA1 GLY 70 H -0.55 0.03 0.06 -0.55 8.43 7.43 1iyyA1 GLY 70 HA2 -0.12 0.03 0.34 -0.51 4.01 3.75 1iyyA1 GLY 70 HA3 -0.11 0.25 0.93 -0.51 4.01 4.57 1iyyA1 GLY 71 H -0.14 0.13 0.13 -0.55 8.43 8.01 1iyyA1 GLY 71 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 1iyyA1 GLY 71 HA3 -0.03 0.04 0.45 -0.51 4.01 3.95 1iyyA1 SER 72 H 0.04 0.18 -0.03 -0.55 8.46 8.10 1iyyA1 SER 72 HA 0.19 0.07 0.52 -0.75 4.49 4.52 1iyyA1 SER 72 HB2 0.05 0.01 0.07 -0.04 3.95 4.04 1iyyA1 SER 72 HB3 0.08 0.02 0.03 -0.04 3.93 4.02 1iyyA1 PRO 73 HA -0.03 0.08 0.51 -0.51 4.44 4.49 1iyyA1 PRO 73 HB2 -0.21 0.16 0.14 -0.04 2.28 2.34 1iyyA1 PRO 73 HB3 -0.17 -0.03 0.05 -0.04 2.02 1.84 1iyyA1 PRO 73 HG2 -0.44 0.01 0.15 -0.04 2.03 1.71 1iyyA1 PRO 73 HG3 -0.76 0.01 0.07 -0.04 2.03 1.31 1iyyA1 PRO 73 HD2 0.03 0.17 0.11 -0.04 3.68 3.96 1iyyA1 PRO 73 HD3 0.32 0.03 0.00 -0.04 3.65 3.95 1iyyA1 GLY 74 H -0.05 0.02 0.09 -0.55 8.43 7.94 1iyyA1 GLY 74 HA2 0.02 0.03 0.33 -0.51 4.01 3.89 1iyyA1 GLY 74 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 1iyyA1 ALA 75 H 0.11 0.28 0.21 -0.55 8.40 8.45 1iyyA1 ALA 75 HA 0.05 -0.18 0.17 -0.75 4.34 3.63 1iyyA1 ALA 75 HB3 -0.00 0.07 0.03 -0.04 1.41 1.46 1iyyA1 ASP 76 H -0.05 0.08 0.20 -0.55 8.40 8.08 1iyyA1 ASP 76 HA -0.06 -0.00 0.36 -0.75 4.63 4.17 1iyyA1 ASP 76 HB2 -0.18 0.10 0.14 -0.04 2.71 2.73 1iyyA1 ASP 76 HB3 -0.24 -0.06 0.07 -0.04 2.70 2.43 1iyyA1 ARG 77 H -0.08 0.08 0.11 -0.55 8.46 8.02 1iyyA1 ARG 77 HA -0.06 -0.01 0.50 -0.75 4.34 4.03 1iyyA1 ARG 77 HB2 -0.01 0.27 -0.21 -0.04 1.90 1.91 1iyyA1 ARG 77 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.71 1iyyA1 ARG 77 HG2 -0.03 -0.08 -0.10 -0.04 1.67 1.43 1iyyA1 ARG 77 HG3 0.06 0.18 -0.17 -0.04 1.67 1.70 1iyyA1 ARG 77 HD2 0.13 -0.05 -0.37 -0.04 3.22 2.89 1iyyA1 ARG 77 HD3 -0.04 -0.00 -0.30 -0.04 3.22 2.84 1iyyA1 VAL 78 H -0.03 0.10 0.17 -0.55 8.24 7.94 1iyyA1 VAL 78 HA -0.15 -0.03 0.60 -0.75 4.13 3.80 1iyyA1 VAL 78 HB -0.12 -0.09 0.10 -0.04 2.12 1.97 1iyyA1 VAL 78 HG13 0.09 0.04 -0.07 -0.04 0.97 0.99 1iyyA1 VAL 78 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.75 1iyyA1 VAL 79 H -0.17 0.28 0.37 -0.55 8.24 8.17 1iyyA1 VAL 79 HA 0.14 0.46 1.04 -0.75 4.13 5.02 1iyyA1 VAL 79 HB -0.48 -0.09 0.19 -0.04 2.12 1.70 1iyyA1 VAL 79 HG13 -0.43 -0.01 0.16 -0.04 0.97 0.65 1iyyA1 VAL 79 HG23 -0.27 0.04 -0.02 -0.04 0.95 0.67 1iyyA1 PHE 80 H -0.28 0.44 0.39 -0.55 8.34 8.33 1iyyA1 PHE 80 HA 0.00 -0.12 0.44 -0.75 4.62 4.19 1iyyA1 PHE 80 HB2 -0.06 -0.28 -0.07 -0.04 3.15 2.70 1iyyA1 PHE 80 HB3 -0.02 0.22 -0.34 -0.04 3.06 2.87 1iyyA1 PHE 80 HD2 -0.02 -0.12 -0.43 -0.04 7.28 6.67 1iyyA1 PHE 80 HE2 0.13 0.02 -0.42 -0.04 7.38 7.07 1iyyA1 PHE 80 HZ 0.13 0.10 -0.33 -0.04 7.32 7.17 1iyyA1 ASN 81 H 0.22 -0.11 -0.00 -0.55 8.53 8.09 1iyyA1 ASN 81 HA 0.34 0.54 0.97 -0.75 4.76 5.86 1iyyA1 ASN 81 HB2 0.07 0.11 0.00 -0.04 2.88 3.02 1iyyA1 ASN 81 HB3 0.05 0.05 -0.15 -0.04 2.79 2.70 1iyyA1 ASN 81 HD21 0.01 0.19 -0.02 -0.04 7.03 7.16 1iyyA1 ASN 81 HD22 0.01 0.06 -0.01 -0.04 7.74 7.75 1iyyA1 GLU 82 H -0.02 -0.06 0.14 -0.55 8.60 8.12 1iyyA1 GLU 82 HA -0.19 0.18 0.48 -0.75 4.29 4.01 1iyyA1 GLU 82 HB2 0.07 0.04 0.16 -0.04 2.09 2.32 1iyyA1 GLU 82 HB3 0.06 0.21 -0.11 -0.04 1.99 2.10 1iyyA1 GLU 82 HG2 0.05 -0.05 -0.20 -0.04 2.34 2.11 1iyyA1 GLU 82 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.07 1iyyA1 ASN 83 H -0.23 -0.19 0.14 -0.55 8.53 7.70 1iyyA1 ASN 83 HA -0.20 0.30 0.70 -0.75 4.76 4.81 1iyyA1 ASN 83 HB2 -0.06 -0.14 0.03 -0.04 2.88 2.66 1iyyA1 ASN 83 HB3 -0.05 0.08 0.17 -0.04 2.79 2.94 1iyyA1 ASN 83 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1iyyA1 ASN 83 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 1iyyA1 ASN 84 H -0.67 0.08 -0.07 -0.55 8.53 7.32 1iyyA1 ASN 84 HA -0.23 0.04 0.14 -0.75 4.76 3.96 1iyyA1 ASN 84 HB2 -0.08 0.02 0.02 -0.04 2.88 2.79 1iyyA1 ASN 84 HB3 -0.09 -0.04 -0.23 -0.04 2.79 2.38 1iyyA1 ASN 84 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1iyyA1 ASN 84 HD22 -0.04 -0.01 0.18 -0.04 7.74 7.84 1iyyA1 GLN 85 H -0.07 -0.31 -0.72 -0.55 8.47 6.83 1iyyA1 GLN 85 HA -0.01 0.17 0.33 -0.75 4.36 4.10 1iyyA1 GLN 85 HB2 0.03 -0.23 0.10 -0.04 2.15 2.01 1iyyA1 GLN 85 HB3 0.02 0.12 0.09 -0.04 2.02 2.22 1iyyA1 GLN 85 HG2 -0.04 -0.10 -0.08 -0.04 2.40 2.14 1iyyA1 GLN 85 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 1iyyA1 GLN 85 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 1iyyA1 GLN 85 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 1iyyA1 LEU 86 H 0.03 0.04 -0.06 -0.55 8.37 7.84 1iyyA1 LEU 86 HA 0.01 0.15 0.39 -0.75 4.35 4.15 1iyyA1 LEU 86 HB2 0.02 0.24 -0.39 -0.04 1.64 1.47 1iyyA1 LEU 86 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.51 1iyyA1 LEU 86 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 1iyyA1 LEU 86 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.59 1iyyA1 LEU 86 HD23 0.00 0.12 0.05 -0.04 0.89 1.02 1iyyA1 ALA 87 H -0.15 0.56 -0.04 -0.55 8.40 8.22 1iyyA1 ALA 87 HA -0.37 0.02 0.56 -0.75 4.34 3.80 1iyyA1 ALA 87 HB3 -0.99 0.01 -0.02 -0.04 1.41 0.36 1iyyA1 GLY 88 H -0.45 0.11 0.07 -0.55 8.43 7.61 1iyyA1 GLY 88 HA2 -0.17 0.06 0.25 -0.51 4.01 3.64 1iyyA1 GLY 88 HA3 -0.42 0.17 0.58 -0.51 4.01 3.83 1iyyA1 VAL 89 H -0.30 0.19 0.12 -0.55 8.24 7.70 1iyyA1 VAL 89 HA -0.27 0.08 0.67 -0.75 4.13 3.85 1iyyA1 VAL 89 HB -0.59 -0.01 0.21 -0.04 2.12 1.69 1iyyA1 VAL 89 HG13 -0.20 0.00 -0.13 -0.04 0.97 0.61 1iyyA1 VAL 89 HG23 -1.41 0.01 0.01 -0.04 0.95 -0.48 1iyyA1 ILE 90 H -0.06 0.43 0.12 -0.55 8.25 8.18 1iyyA1 ILE 90 HA 0.18 0.28 0.55 -0.75 4.18 4.45 1iyyA1 ILE 90 HB 0.32 -0.21 -0.03 -0.04 1.89 1.93 1iyyA1 ILE 90 HG12 -0.02 0.33 0.18 -0.04 1.49 1.94 1iyyA1 ILE 90 HG13 0.21 0.04 -0.26 -0.04 1.21 1.16 1iyyA1 ILE 90 HG23 0.07 0.02 -0.31 -0.04 0.93 0.66 1iyyA1 ILE 90 HD13 -0.42 -0.03 -0.05 -0.04 0.88 0.34 1iyyA1 THR 91 H 0.15 0.17 0.21 -0.55 8.28 8.26 1iyyA1 THR 91 HA 0.06 0.22 0.56 -0.75 4.39 4.48 1iyyA1 THR 91 HB 0.04 0.03 -0.06 -0.04 4.32 4.28 1iyyA1 THR 91 HG23 0.03 -0.10 -0.04 -0.04 1.22 1.07 1iyyA1 HIS 92 H 0.10 0.09 -0.05 -0.55 8.41 8.01 1iyyA1 HIS 92 HA -0.14 0.67 0.82 -0.75 4.63 5.22 1iyyA1 HIS 92 HB2 0.04 0.10 -0.04 -0.04 3.26 3.33 1iyyA1 HIS 92 HB3 -0.02 -0.36 0.34 -0.04 3.20 3.11 1iyyA1 HIS 92 HD2 -0.06 -0.13 0.07 -0.04 6.97 6.81 1iyyA1 HIS 92 HE1 -0.55 -0.11 -0.04 -0.04 7.75 7.00 1iyyA1 THR 93 H -0.11 0.16 -0.18 -0.55 8.28 7.60 1iyyA1 THR 93 HA -0.12 0.08 0.46 -0.75 4.39 4.05 1iyyA1 THR 93 HB -0.02 -0.15 -0.21 -0.04 4.32 3.90 1iyyA1 THR 93 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1iyyA1 GLY 94 H -0.04 0.03 -0.01 -0.55 8.43 7.87 1iyyA1 GLY 94 HA2 -0.03 0.15 0.49 -0.51 4.01 4.11 1iyyA1 GLY 94 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 1iyyA1 ALA 95 H -0.11 0.02 -0.71 -0.55 8.40 7.05 1iyyA1 ALA 95 HA -0.06 0.17 0.72 -0.75 4.34 4.40 1iyyA1 ALA 95 HB3 -0.09 0.04 -0.20 -0.04 1.41 1.12 1iyyA1 SER 96 H -0.07 0.16 0.06 -0.55 8.46 8.07 1iyyA1 SER 96 HA -0.07 0.01 0.35 -0.75 4.49 4.02 1iyyA1 SER 96 HB2 -0.06 0.05 -0.02 -0.04 3.95 3.88 1iyyA1 SER 96 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 1iyyA1 GLY 97 H -0.10 0.11 0.20 -0.55 8.43 8.10 1iyyA1 GLY 97 HA2 -0.12 0.02 0.33 -0.51 4.01 3.73 1iyyA1 GLY 97 HA3 -0.13 0.06 0.40 -0.51 4.01 3.84 1iyyA1 ASN 98 H -0.20 0.07 -0.10 -0.55 8.53 7.75 1iyyA1 ASN 98 HA -0.30 -0.21 0.13 -0.75 4.76 3.63 1iyyA1 ASN 98 HB2 -1.38 -0.01 -0.03 -0.04 2.88 1.43 1iyyA1 ASN 98 HB3 -0.29 0.09 -0.62 -0.04 2.79 1.93 1iyyA1 ASN 98 HD21 -0.11 0.01 -0.08 -0.04 7.03 6.80 1iyyA1 ASN 98 HD22 -0.16 0.04 0.00 -0.04 7.74 7.58 1iyyA1 ASN 99 H -0.29 0.24 -0.81 -0.55 8.53 7.12 1iyyA1 ASN 99 HA -0.70 0.05 0.36 -0.75 4.76 3.71 1iyyA1 ASN 99 HB2 -0.15 -0.04 -0.08 -0.04 2.88 2.57 1iyyA1 ASN 99 HB3 -0.08 -0.01 -0.01 -0.04 2.79 2.66 1iyyA1 ASN 99 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1iyyA1 ASN 99 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1iyyA1 PHE 100 H -0.43 0.00 0.16 -0.55 8.34 7.52 1iyyA1 PHE 100 HA 0.10 0.55 0.72 -0.75 4.62 5.23 1iyyA1 PHE 100 HB2 0.11 -0.12 -0.04 -0.04 3.15 3.07 1iyyA1 PHE 100 HB3 -0.03 -0.00 -0.04 -0.04 3.06 2.94 1iyyA1 PHE 100 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.21 1iyyA1 PHE 100 HE2 -0.14 0.00 -0.01 -0.04 7.38 7.19 1iyyA1 PHE 100 HZ -0.14 0.04 -0.01 -0.04 7.32 7.16 1iyyA1 VAL 101 H 0.30 -0.04 0.20 -0.55 8.24 8.16 1iyyA1 VAL 101 HA 0.21 0.02 0.52 -0.75 4.13 4.12 1iyyA1 VAL 101 HB 0.00 0.08 -0.05 -0.04 2.12 2.12 1iyyA1 VAL 101 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.65 1iyyA1 VAL 101 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 1iyyA1 GLU 102 H 0.29 0.09 0.05 -0.55 8.60 8.48 1iyyA1 GLU 102 HA 0.30 0.12 0.34 -0.75 4.29 4.30 1iyyA1 GLU 102 HB2 0.15 0.02 0.02 -0.04 2.09 2.24 1iyyA1 GLU 102 HB3 0.24 0.07 0.01 -0.04 1.99 2.27 1iyyA1 GLU 102 HG2 0.63 -0.03 0.00 -0.04 2.34 2.90 1iyyA1 GLU 102 HG3 0.37 -0.05 0.07 -0.04 2.34 2.70 1iyyA1 CYS 103 H 0.17 0.34 0.29 -0.55 8.50 8.75 1iyyA1 CYS 103 HA 0.09 -0.02 0.42 -0.75 4.58 4.32 1iyyA1 CYS 103 HB2 0.22 -0.02 0.15 -0.04 2.97 3.28 1iyyA1 CYS 103 HB3 0.14 0.00 -0.16 -0.04 2.97 2.92 1iyyA1 THR 104 H 0.06 0.12 0.12 -0.55 8.28 8.04 1iyyA1 THR 104 HA 0.06 0.23 0.64 -0.75 4.39 4.56 1iyyA1 THR 104 HB 0.03 -0.01 0.05 -0.04 4.32 4.34 1iyyA1 THR 104 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13