============================================================================= 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 5.150 3.811 7.751 -99.200 -91.000 TYR 11 0.840 -2.380 9.181 5.327 -99.200 -91.000 TYR 24 0.840 -4.608 -10.488 3.424 -99.200 -91.000 HIS 27 0.900 -4.352 -10.753 -2.964 -99.200 -91.000 TYR 38 0.840 -4.788 1.389 -6.481 -99.200 -91.000 HIS 40 0.900 -2.754 -4.224 -8.508 -99.200 -91.000 TYR 42 0.840 6.522 -3.296 -5.949 -99.200 -91.000 TYR 45 0.840 9.815 -2.680 -10.755 -99.200 -91.000 PHE 48 1.000 11.350 0.918 -2.213 -99.200 -91.000 PHE 50 1.000 9.561 -2.622 0.993 -99.200 -91.000 TYR 56 0.840 7.289 -6.941 0.639 -99.200 -91.000 TYR 57 0.840 0.105 -9.960 -2.478 -99.200 -91.000 TRP 59 1.040 -5.509 -0.883 0.035 -99.200 -91.000 TRP6 59 1.020 -7.545 -1.271 -1.167 -99.200 -91.000 TYR 68 0.840 -8.309 4.720 -4.266 -99.200 -91.000 PHE 80 1.000 -1.163 -5.469 0.621 -99.200 -91.000 HIS 92 0.900 2.449 4.613 -8.310 -99.200 -91.000 PHE 100 1.000 5.473 1.156 -6.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyyA13 ALA 1 HA 0.00 -0.01 0.14 -0.75 4.34 3.72 1iyyA13 ALA 1 HB3 -0.00 -0.03 0.00 -0.04 1.41 1.33 1iyyA13 CYS 2 H 0.00 0.13 -0.09 -0.55 8.50 7.99 1iyyA13 CYS 2 HA 0.02 -0.25 0.23 -0.75 4.58 3.83 1iyyA13 CYS 2 HB2 0.10 0.03 -0.79 -0.04 2.97 2.27 1iyyA13 CYS 2 HB3 0.05 0.38 -0.39 -0.04 2.97 2.97 1iyyA13 ASP 3 H -0.04 -0.14 0.23 -0.55 8.40 7.90 1iyyA13 ASP 3 HA -0.08 0.19 0.59 -0.75 4.63 4.57 1iyyA13 ASP 3 HB2 -0.15 0.01 0.15 -0.04 2.71 2.68 1iyyA13 ASP 3 HB3 -0.37 -0.17 0.19 -0.04 2.70 2.31 1iyyA13 TYR 4 H 0.03 0.05 0.09 -0.55 8.29 7.90 1iyyA13 TYR 4 HA 0.03 0.22 0.83 -0.75 4.56 4.89 1iyyA13 TYR 4 HB2 0.08 0.07 0.15 -0.04 3.06 3.32 1iyyA13 TYR 4 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 1iyyA13 TYR 4 HD2 0.03 0.09 0.02 -0.04 7.15 7.25 1iyyA13 TYR 4 HE2 0.03 0.05 -0.02 -0.04 6.85 6.87 1iyyA13 THR 5 H 0.12 0.37 0.00 -0.55 8.28 8.23 1iyyA13 THR 5 HA 0.13 -0.10 0.81 -0.75 4.39 4.48 1iyyA13 THR 5 HB 0.06 0.07 -0.04 -0.04 4.32 4.37 1iyyA13 THR 5 HG23 0.09 -0.03 -0.31 -0.04 1.22 0.93 1iyyA13 CYS 6 H 0.00 0.02 -0.01 -0.55 8.50 7.96 1iyyA13 CYS 6 HA 0.01 0.21 0.49 -0.75 4.58 4.54 1iyyA13 CYS 6 HB2 -0.12 -0.04 0.04 -0.04 2.97 2.80 1iyyA13 CYS 6 HB3 -0.05 -0.07 0.13 -0.04 2.97 2.94 1iyyA13 GLY 7 H -0.01 0.10 0.07 -0.55 8.43 8.05 1iyyA13 GLY 7 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1iyyA13 GLY 7 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1iyyA13 SER 8 H 0.02 -0.08 -0.16 -0.55 8.46 7.69 1iyyA13 SER 8 HA 0.03 0.17 0.55 -0.75 4.49 4.49 1iyyA13 SER 8 HB2 0.03 -0.01 0.19 -0.04 3.95 4.12 1iyyA13 SER 8 HB3 0.02 0.11 -0.00 -0.04 3.93 4.02 1iyyA13 ASN 9 H 0.07 0.33 -0.04 -0.55 8.53 8.34 1iyyA13 ASN 9 HA 0.11 0.26 0.84 -0.75 4.76 5.21 1iyyA13 ASN 9 HB2 0.21 -0.09 0.10 -0.04 2.88 3.06 1iyyA13 ASN 9 HB3 0.40 -0.03 0.14 -0.04 2.79 3.26 1iyyA13 ASN 9 HD21 0.32 -0.01 -0.04 -0.04 7.03 7.27 1iyyA13 ASN 9 HD22 0.08 0.02 -0.08 -0.04 7.74 7.72 1iyyA13 CYS 10 H 0.32 0.08 0.01 -0.55 8.50 8.36 1iyyA13 CYS 10 HA 0.12 0.13 0.39 -0.75 4.58 4.46 1iyyA13 CYS 10 HB2 0.05 0.13 -0.27 -0.04 2.97 2.83 1iyyA13 CYS 10 HB3 0.01 -0.04 0.06 -0.04 2.97 2.96 1iyyA13 TYR 11 H 0.42 0.20 0.13 -0.55 8.29 8.49 1iyyA13 TYR 11 HA 0.05 0.11 0.70 -0.75 4.56 4.67 1iyyA13 TYR 11 HB2 0.09 0.22 0.24 -0.04 3.06 3.57 1iyyA13 TYR 11 HB3 0.08 -0.04 -0.05 -0.04 2.98 2.93 1iyyA13 TYR 11 HD2 0.03 -0.11 -0.10 -0.04 7.15 6.94 1iyyA13 TYR 11 HE2 0.01 -0.02 -0.32 -0.04 6.85 6.47 1iyyA13 SER 12 H 0.03 0.30 0.24 -0.55 8.46 8.49 1iyyA13 SER 12 HA 0.06 -0.26 0.83 -0.75 4.49 4.36 1iyyA13 SER 12 HB2 0.01 0.43 0.10 -0.04 3.95 4.46 1iyyA13 SER 12 HB3 0.02 -0.20 0.11 -0.04 3.93 3.82 1iyyA13 SER 13 H 0.00 0.05 0.26 -0.55 8.46 8.22 1iyyA13 SER 13 HA 0.33 0.09 0.33 -0.75 4.49 4.49 1iyyA13 SER 13 HB2 0.20 0.09 0.07 -0.04 3.95 4.26 1iyyA13 SER 13 HB3 -0.18 -0.02 0.17 -0.04 3.93 3.86 1iyyA13 SER 14 H 0.03 0.01 -0.38 -0.55 8.46 7.58 1iyyA13 SER 14 HA 0.03 0.12 0.41 -0.75 4.49 4.30 1iyyA13 SER 14 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1iyyA13 SER 14 HB3 0.01 0.09 -0.04 -0.04 3.93 3.94 1iyyA13 ASP 15 H 0.03 0.15 -0.09 -0.55 8.40 7.95 1iyyA13 ASP 15 HA 0.01 0.08 0.53 -0.75 4.63 4.49 1iyyA13 ASP 15 HB2 0.00 -0.05 0.23 -0.04 2.71 2.86 1iyyA13 ASP 15 HB3 -0.02 0.03 0.05 -0.04 2.70 2.73 1iyyA13 VAL 16 H 0.09 0.38 -0.39 -0.55 8.24 7.78 1iyyA13 VAL 16 HA 0.11 0.01 0.36 -0.75 4.13 3.85 1iyyA13 VAL 16 HB 0.15 0.21 0.13 -0.04 2.12 2.57 1iyyA13 VAL 16 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1iyyA13 VAL 16 HG23 0.25 0.04 -0.27 -0.04 0.95 0.93 1iyyA13 SER 17 H 0.05 0.42 -0.30 -0.55 8.46 8.08 1iyyA13 SER 17 HA -0.00 0.14 0.47 -0.75 4.49 4.34 1iyyA13 SER 17 HB2 0.03 0.02 0.22 -0.04 3.95 4.17 1iyyA13 SER 17 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1iyyA13 THR 18 H 0.01 0.29 -0.15 -0.55 8.28 7.88 1iyyA13 THR 18 HA -0.02 0.04 0.45 -0.75 4.39 4.10 1iyyA13 THR 18 HB 0.00 0.02 0.01 -0.04 4.32 4.32 1iyyA13 THR 18 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1iyyA13 ALA 19 H 0.04 0.45 -0.11 -0.55 8.40 8.22 1iyyA13 ALA 19 HA 0.10 0.11 0.52 -0.75 4.34 4.32 1iyyA13 ALA 19 HB3 0.16 0.01 0.19 -0.04 1.41 1.73 1iyyA13 GLN 20 H -0.03 0.27 -0.78 -0.55 8.47 7.37 1iyyA13 GLN 20 HA -0.26 0.05 0.56 -0.75 4.36 3.96 1iyyA13 GLN 20 HB2 -0.05 0.24 0.22 -0.04 2.15 2.53 1iyyA13 GLN 20 HB3 -0.13 -0.02 0.05 -0.04 2.02 1.88 1iyyA13 GLN 20 HG2 -0.06 -0.01 -0.14 -0.04 2.40 2.15 1iyyA13 GLN 20 HG3 -0.04 -0.02 -0.26 -0.04 2.39 2.03 1iyyA13 GLN 20 HE21 -2.11 -0.02 -0.16 -0.04 6.97 4.64 1iyyA13 GLN 20 HE22 -0.26 -0.14 -0.18 -0.04 7.69 7.07 1iyyA13 ALA 21 H -0.13 0.62 -0.02 -0.55 8.40 8.33 1iyyA13 ALA 21 HA -0.09 -0.04 0.47 -0.75 4.34 3.93 1iyyA13 ALA 21 HB3 -0.06 0.05 0.10 -0.04 1.41 1.45 1iyyA13 ALA 22 H -0.29 0.24 -0.63 -0.55 8.40 7.17 1iyyA13 ALA 22 HA -0.29 0.07 0.47 -0.75 4.34 3.82 1iyyA13 ALA 22 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1iyyA13 GLY 23 H -1.51 0.32 -0.22 -0.55 8.43 6.47 1iyyA13 GLY 23 HA2 -2.39 0.07 0.54 -0.51 4.01 1.72 1iyyA13 GLY 23 HA3 -1.90 0.06 0.23 -0.51 4.01 1.89 1iyyA13 TYR 24 H -0.62 0.36 -0.25 -0.55 8.29 7.23 1iyyA13 TYR 24 HA -0.01 0.06 0.32 -0.75 4.56 4.17 1iyyA13 TYR 24 HB2 -0.29 -0.04 -0.01 -0.04 3.06 2.69 1iyyA13 TYR 24 HB3 -0.26 0.03 0.07 -0.04 2.98 2.77 1iyyA13 TYR 24 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 1iyyA13 TYR 24 HE2 -0.07 0.04 -0.02 -0.04 6.85 6.75 1iyyA13 GLN 25 H -0.33 0.44 -0.36 -0.55 8.47 7.68 1iyyA13 GLN 25 HA -0.42 0.04 0.32 -0.75 4.36 3.54 1iyyA13 GLN 25 HB2 -0.25 0.36 0.21 -0.04 2.15 2.43 1iyyA13 GLN 25 HB3 -0.20 -0.03 0.04 -0.04 2.02 1.80 1iyyA13 GLN 25 HG2 -0.15 -0.02 -0.03 -0.04 2.40 2.17 1iyyA13 GLN 25 HG3 -0.23 -0.02 -0.00 -0.04 2.39 2.10 1iyyA13 GLN 25 HE21 -0.10 -0.01 -0.02 -0.04 6.97 6.79 1iyyA13 GLN 25 HE22 -0.09 -0.04 -0.03 -0.04 7.69 7.48 1iyyA13 LEU 26 H -0.27 0.34 -0.12 -0.55 8.37 7.77 1iyyA13 LEU 26 HA -0.06 -0.03 0.27 -0.75 4.35 3.77 1iyyA13 LEU 26 HB2 -0.22 0.14 0.12 -0.04 1.64 1.64 1iyyA13 LEU 26 HB3 0.08 -0.01 -0.16 -0.04 1.64 1.51 1iyyA13 LEU 26 HG 0.15 0.02 -0.07 -0.04 1.64 1.69 1iyyA13 LEU 26 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 1iyyA13 LEU 26 HD23 -0.03 0.01 0.03 -0.04 0.89 0.85 1iyyA13 HIS 27 H -0.02 0.34 -0.61 -0.55 8.41 7.56 1iyyA13 HIS 27 HA 0.07 0.04 0.37 -0.75 4.63 4.36 1iyyA13 HIS 27 HB2 0.12 -0.01 0.07 -0.04 3.26 3.40 1iyyA13 HIS 27 HB3 -0.00 0.18 0.20 -0.04 3.20 3.54 1iyyA13 HIS 27 HD2 -0.17 -0.04 -0.02 -0.04 6.97 6.69 1iyyA13 HIS 27 HE1 0.20 -0.04 -0.03 -0.04 7.75 7.84 1iyyA13 GLU 28 H -0.34 0.52 0.05 -0.55 8.60 8.28 1iyyA13 GLU 28 HA -0.41 0.05 0.52 -0.75 4.29 3.68 1iyyA13 GLU 28 HB2 -0.56 0.06 0.15 -0.04 2.09 1.69 1iyyA13 GLU 28 HB3 -0.32 -0.03 0.06 -0.04 1.99 1.66 1iyyA13 GLU 28 HG2 -0.42 -0.02 0.04 -0.04 2.34 1.90 1iyyA13 GLU 28 HG3 -0.19 -0.04 0.06 -0.04 2.34 2.13 1iyyA13 ASP 29 H -0.14 0.33 -0.91 -0.55 8.40 7.13 1iyyA13 ASP 29 HA -0.10 0.04 0.59 -0.75 4.63 4.40 1iyyA13 ASP 29 HB2 -0.08 0.07 0.07 -0.04 2.71 2.73 1iyyA13 ASP 29 HB3 -0.04 -0.16 -0.03 -0.04 2.70 2.43 1iyyA13 GLY 30 H -0.02 0.52 -0.05 -0.55 8.43 8.34 1iyyA13 GLY 30 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 1iyyA13 GLY 30 HA3 -0.00 0.07 0.68 -0.51 4.01 4.25 1iyyA13 GLU 31 H 0.01 0.01 -0.44 -0.55 8.60 7.64 1iyyA13 GLU 31 HA 0.04 0.11 0.53 -0.75 4.29 4.22 1iyyA13 GLU 31 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1iyyA13 GLU 31 HB3 0.04 0.03 0.14 -0.04 1.99 2.16 1iyyA13 GLU 31 HG2 0.04 0.06 0.10 -0.04 2.34 2.50 1iyyA13 GLU 31 HG3 0.05 0.00 0.12 -0.04 2.34 2.47 1iyyA13 THR 32 H 0.09 0.24 0.16 -0.55 8.28 8.22 1iyyA13 THR 32 HA 0.17 0.14 0.49 -0.75 4.39 4.43 1iyyA13 THR 32 HB 0.12 -0.09 -0.18 -0.04 4.32 4.12 1iyyA13 THR 32 HG23 0.15 -0.00 0.05 -0.04 1.22 1.38 1iyyA13 VAL 33 H 0.21 -0.05 0.10 -0.55 8.24 7.96 1iyyA13 VAL 33 HA 0.26 0.29 0.66 -0.75 4.13 4.59 1iyyA13 VAL 33 HB 0.28 -0.05 0.06 -0.04 2.12 2.37 1iyyA13 VAL 33 HG13 0.43 0.08 -0.01 -0.04 0.97 1.43 1iyyA13 VAL 33 HG23 0.23 -0.09 0.06 -0.04 0.95 1.10 1iyyA13 GLY 34 H 0.16 -0.11 0.10 -0.55 8.43 8.04 1iyyA13 GLY 34 HA2 0.09 0.33 0.81 -0.51 4.01 4.73 1iyyA13 GLY 34 HA3 0.09 0.01 0.19 -0.51 4.01 3.79 1iyyA13 SER 35 H 0.10 -0.29 0.07 -0.55 8.46 7.80 1iyyA13 SER 35 HA 0.06 0.13 0.29 -0.75 4.49 4.22 1iyyA13 SER 35 HB2 0.05 -0.06 -0.46 -0.04 3.95 3.43 1iyyA13 SER 35 HB3 0.03 0.01 -0.08 -0.04 3.93 3.85 1iyyA13 ASN 36 H 0.05 0.05 0.11 -0.55 8.53 8.20 1iyyA13 ASN 36 HA -0.00 0.17 0.55 -0.75 4.76 4.72 1iyyA13 ASN 36 HB2 -0.02 -0.11 0.07 -0.04 2.88 2.77 1iyyA13 ASN 36 HB3 -0.09 0.11 0.11 -0.04 2.79 2.89 1iyyA13 ASN 36 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1iyyA13 ASN 36 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1iyyA13 SER 37 H 0.10 -0.37 -0.34 -0.55 8.46 7.30 1iyyA13 SER 37 HA 0.20 -0.33 0.40 -0.75 4.49 4.01 1iyyA13 SER 37 HB2 0.20 0.06 0.03 -0.04 3.95 4.20 1iyyA13 SER 37 HB3 0.10 0.04 -0.36 -0.04 3.93 3.67 1iyyA13 TYR 38 H 0.36 0.03 0.14 -0.55 8.29 8.28 1iyyA13 TYR 38 HA 0.19 0.25 0.91 -0.75 4.56 5.15 1iyyA13 TYR 38 HB2 -0.02 -0.17 -0.03 -0.04 3.06 2.80 1iyyA13 TYR 38 HB3 -0.03 0.05 -0.00 -0.04 2.98 2.96 1iyyA13 TYR 38 HD2 -0.29 -0.02 -0.03 -0.04 7.15 6.77 1iyyA13 TYR 38 HE2 -0.42 -0.02 -0.05 -0.04 6.85 6.31 1iyyA13 PRO 39 HA 0.22 0.35 0.64 -0.51 4.44 5.14 1iyyA13 PRO 39 HB2 0.21 0.02 0.10 -0.04 2.28 2.57 1iyyA13 PRO 39 HB3 0.28 0.08 0.12 -0.04 2.02 2.46 1iyyA13 PRO 39 HG2 0.26 0.14 0.03 -0.04 2.03 2.42 1iyyA13 PRO 39 HG3 0.27 0.01 0.01 -0.04 2.03 2.27 1iyyA13 PRO 39 HD2 0.33 0.05 0.18 -0.04 3.68 4.20 1iyyA13 PRO 39 HD3 0.53 0.01 0.23 -0.04 3.65 4.38 1iyyA13 HIS 40 H -0.29 0.34 0.32 -0.55 8.41 8.23 1iyyA13 HIS 40 HA 0.09 0.15 0.83 -0.75 4.63 4.94 1iyyA13 HIS 40 HB2 0.04 0.04 -0.11 -0.04 3.26 3.19 1iyyA13 HIS 40 HB3 0.07 0.03 -0.00 -0.04 3.20 3.26 1iyyA13 HIS 40 HD2 0.12 0.12 -0.64 -0.04 6.97 6.53 1iyyA13 HIS 40 HE1 -0.12 -0.09 0.02 -0.04 7.75 7.51 1iyyA13 LYS 41 H -0.03 0.14 0.13 -0.55 8.42 8.10 1iyyA13 LYS 41 HA -1.45 0.22 0.72 -0.75 4.32 3.04 1iyyA13 LYS 41 HB2 -1.37 0.03 0.12 -0.04 1.87 0.61 1iyyA13 LYS 41 HB3 -0.31 -0.09 0.14 -0.04 1.79 1.49 1iyyA13 LYS 41 HG2 -0.53 0.17 -0.24 -0.04 1.46 0.82 1iyyA13 LYS 41 HG3 -0.51 -0.08 -0.05 -0.04 1.46 0.79 1iyyA13 LYS 41 HD2 -0.15 -0.04 -0.11 -0.04 1.69 1.34 1iyyA13 LYS 41 HD3 -0.19 -0.09 -0.41 -0.04 1.68 0.95 1iyyA13 LYS 41 HE2 -0.14 0.02 -0.03 -0.04 2.99 2.79 1iyyA13 LYS 41 HE3 -0.09 -0.03 -0.06 -0.04 2.99 2.78 1iyyA13 TYR 42 H -0.32 0.21 -0.57 -0.55 8.29 7.06 1iyyA13 TYR 42 HA -0.13 0.14 0.81 -0.75 4.56 4.62 1iyyA13 TYR 42 HB2 -0.18 0.06 -0.14 -0.04 3.06 2.76 1iyyA13 TYR 42 HB3 -0.25 -0.06 -0.16 -0.04 2.98 2.47 1iyyA13 TYR 42 HD2 -0.24 0.00 -0.08 -0.04 7.15 6.80 1iyyA13 TYR 42 HE2 -0.16 -0.02 -0.14 -0.04 6.85 6.49 1iyyA13 ASN 43 H -0.18 0.10 0.04 -0.55 8.53 7.94 1iyyA13 ASN 43 HA -0.33 0.20 0.68 -0.75 4.76 4.55 1iyyA13 ASN 43 HB2 -0.27 -0.02 0.19 -0.04 2.88 2.74 1iyyA13 ASN 43 HB3 -0.31 0.06 0.17 -0.04 2.79 2.67 1iyyA13 ASN 43 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.84 1iyyA13 ASN 43 HD22 -0.09 0.01 -0.05 -0.04 7.74 7.57 1iyyA13 ASN 44 H -0.70 0.21 0.13 -0.55 8.53 7.61 1iyyA13 ASN 44 HA -0.36 -0.06 0.32 -0.75 4.76 3.91 1iyyA13 ASN 44 HB2 -0.17 0.05 -0.47 -0.04 2.88 2.25 1iyyA13 ASN 44 HB3 -0.10 -0.00 -0.11 -0.04 2.79 2.53 1iyyA13 ASN 44 HD21 0.49 -0.17 0.02 -0.04 7.03 7.32 1iyyA13 ASN 44 HD22 0.01 0.67 0.29 -0.04 7.74 8.67 1iyyA13 TYR 45 H 0.25 -0.01 0.08 -0.55 8.29 8.06 1iyyA13 TYR 45 HA 0.06 0.26 0.80 -0.75 4.56 4.93 1iyyA13 TYR 45 HB2 0.35 -0.14 0.13 -0.04 3.06 3.36 1iyyA13 TYR 45 HB3 0.11 0.10 0.04 -0.04 2.98 3.18 1iyyA13 TYR 45 HD2 0.28 -0.01 0.07 -0.04 7.15 7.44 1iyyA13 TYR 45 HE2 0.19 0.01 0.01 -0.04 6.85 7.02 1iyyA13 GLU 46 H 0.20 0.08 0.16 -0.55 8.60 8.50 1iyyA13 GLU 46 HA -0.08 0.10 0.36 -0.75 4.29 3.91 1iyyA13 GLU 46 HB2 0.00 -0.03 0.18 -0.04 2.09 2.21 1iyyA13 GLU 46 HB3 -1.49 -0.04 -0.10 -0.04 1.99 0.32 1iyyA13 GLU 46 HG2 -0.01 0.02 0.12 -0.04 2.34 2.42 1iyyA13 GLU 46 HG3 0.19 0.16 0.11 -0.04 2.34 2.77 1iyyA13 GLY 47 H -0.66 -0.25 -0.50 -0.55 8.43 6.47 1iyyA13 GLY 47 HA2 -0.23 0.01 0.23 -0.51 4.01 3.50 1iyyA13 GLY 47 HA3 -0.22 0.22 0.80 -0.51 4.01 4.30 1iyyA13 PHE 48 H -0.55 -0.08 0.03 -0.55 8.34 7.19 1iyyA13 PHE 48 HA -0.24 0.20 0.61 -0.75 4.62 4.43 1iyyA13 PHE 48 HB2 -1.73 0.06 -0.02 -0.04 3.15 1.42 1iyyA13 PHE 48 HB3 -0.87 -0.09 0.15 -0.04 3.06 2.21 1iyyA13 PHE 48 HD2 0.08 0.09 -0.05 -0.04 7.28 7.36 1iyyA13 PHE 48 HE2 0.28 0.01 -0.02 -0.04 7.38 7.61 1iyyA13 PHE 48 HZ 0.27 0.47 -0.16 -0.04 7.32 7.86 1iyyA13 ASP 49 H -0.41 -0.07 0.18 -0.55 8.40 7.55 1iyyA13 ASP 49 HA -0.10 0.24 0.91 -0.75 4.63 4.92 1iyyA13 ASP 49 HB2 -0.06 -0.08 0.02 -0.04 2.71 2.56 1iyyA13 ASP 49 HB3 -0.01 0.12 0.01 -0.04 2.70 2.78 1iyyA13 PHE 50 H -0.28 -0.14 0.18 -0.55 8.34 7.55 1iyyA13 PHE 50 HA 0.03 0.14 0.42 -0.75 4.62 4.46 1iyyA13 PHE 50 HB2 0.18 0.24 -0.16 -0.04 3.15 3.37 1iyyA13 PHE 50 HB3 0.06 -0.20 0.25 -0.04 3.06 3.13 1iyyA13 PHE 50 HD2 -0.18 0.22 0.00 -0.04 7.28 7.28 1iyyA13 PHE 50 HE2 -0.19 0.00 -0.09 -0.04 7.38 7.06 1iyyA13 PHE 50 HZ -0.51 -0.04 -0.11 -0.04 7.32 6.62 1iyyA13 SER 51 H 0.34 -0.01 0.21 -0.55 8.46 8.46 1iyyA13 SER 51 HA 0.15 0.16 0.39 -0.75 4.49 4.44 1iyyA13 SER 51 HB2 0.13 -0.08 -0.37 -0.04 3.95 3.59 1iyyA13 SER 51 HB3 0.10 -0.02 0.14 -0.04 3.93 4.11 1iyyA13 VAL 52 H 0.33 0.04 0.13 -0.55 8.24 8.19 1iyyA13 VAL 52 HA 0.06 0.23 0.90 -0.75 4.13 4.58 1iyyA13 VAL 52 HB 0.21 -0.02 0.04 -0.04 2.12 2.31 1iyyA13 VAL 52 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 1iyyA13 VAL 52 HG23 0.17 -0.08 -0.26 -0.04 0.95 0.74 1iyyA13 SER 53 H -0.28 0.16 0.11 -0.55 8.46 7.90 1iyyA13 SER 53 HA -0.13 0.15 0.41 -0.75 4.49 4.16 1iyyA13 SER 53 HB2 -0.29 -0.02 -0.23 -0.04 3.95 3.37 1iyyA13 SER 53 HB3 -0.17 -0.05 0.10 -0.04 3.93 3.77 1iyyA13 SER 54 H -0.19 0.13 0.10 -0.55 8.46 7.95 1iyyA13 SER 54 HA -0.19 0.11 0.56 -0.75 4.49 4.22 1iyyA13 SER 54 HB2 -0.12 0.04 0.02 -0.04 3.95 3.85 1iyyA13 SER 54 HB3 -0.09 0.01 0.06 -0.04 3.93 3.87 1iyyA13 PRO 55 HA -0.25 0.11 0.49 -0.51 4.44 4.28 1iyyA13 PRO 55 HB2 -0.05 0.08 0.17 -0.04 2.28 2.45 1iyyA13 PRO 55 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 1iyyA13 PRO 55 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 1iyyA13 PRO 55 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1iyyA13 PRO 55 HD2 -0.22 -0.08 0.06 -0.04 3.68 3.40 1iyyA13 PRO 55 HD3 -0.14 0.10 0.19 -0.04 3.65 3.77 1iyyA13 TYR 56 H -0.26 0.48 0.30 -0.55 8.29 8.26 1iyyA13 TYR 56 HA -0.18 0.13 0.63 -0.75 4.56 4.40 1iyyA13 TYR 56 HB2 -0.33 0.43 0.26 -0.04 3.06 3.38 1iyyA13 TYR 56 HB3 -0.28 -0.24 0.28 -0.04 2.98 2.69 1iyyA13 TYR 56 HD2 -0.18 0.17 0.01 -0.04 7.15 7.10 1iyyA13 TYR 56 HE2 0.05 -0.09 -0.01 -0.04 6.85 6.76 1iyyA13 TYR 57 H -0.24 0.11 0.42 -0.55 8.29 8.03 1iyyA13 TYR 57 HA -0.25 0.11 0.67 -0.75 4.56 4.34 1iyyA13 TYR 57 HB2 -2.41 -0.10 -0.20 -0.04 3.06 0.31 1iyyA13 TYR 57 HB3 -0.65 0.00 -0.20 -0.04 2.98 2.09 1iyyA13 TYR 57 HD2 -0.47 -0.11 -0.34 -0.04 7.15 6.19 1iyyA13 TYR 57 HE2 -0.20 -0.00 0.02 -0.04 6.85 6.62 1iyyA13 GLU 58 H 0.02 0.46 0.21 -0.55 8.60 8.75 1iyyA13 GLU 58 HA 0.10 0.12 0.98 -0.75 4.29 4.74 1iyyA13 GLU 58 HB2 -0.01 0.02 -0.06 -0.04 2.09 2.00 1iyyA13 GLU 58 HB3 -0.24 -0.08 -0.06 -0.04 1.99 1.57 1iyyA13 GLU 58 HG2 0.04 0.23 0.11 -0.04 2.34 2.68 1iyyA13 GLU 58 HG3 -0.05 0.06 0.21 -0.04 2.34 2.52 1iyyA13 TRP 59 H 0.21 0.29 0.15 -0.55 7.97 8.08 1iyyA13 TRP 59 HA -0.17 0.14 0.51 -0.75 4.62 4.35 1iyyA13 TRP 59 HB2 -0.01 0.05 -0.13 -0.04 3.23 3.10 1iyyA13 TRP 59 HB3 -0.23 -0.00 -0.08 -0.04 3.23 2.88 1iyyA13 TRP 59 HD1 -0.22 -0.11 -0.22 -0.04 7.22 6.63 1iyyA13 TRP 59 HE1 -0.09 -0.00 0.19 -0.04 10.20 10.26 1iyyA13 TRP 59 HE3 -0.00 0.02 -0.00 -0.04 7.59 7.57 1iyyA13 TRP 59 HZ2 0.01 -0.23 0.08 -0.04 7.44 7.26 1iyyA13 TRP 59 HZ3 0.09 -0.08 -0.00 -0.04 7.13 7.10 1iyyA13 TRP 59 HH2 0.07 0.23 0.00 -0.04 7.19 7.45 1iyyA13 PRO 60 HA -0.56 0.13 0.59 -0.51 4.44 4.09 1iyyA13 PRO 60 HB2 -0.73 0.02 -0.04 -0.04 2.28 1.49 1iyyA13 PRO 60 HB3 -1.20 0.07 0.13 -0.04 2.02 0.99 1iyyA13 PRO 60 HG2 -1.86 -0.05 0.09 -0.04 2.03 0.18 1iyyA13 PRO 60 HG3 -2.69 0.03 0.05 -0.04 2.03 -0.62 1iyyA13 PRO 60 HD2 -2.49 0.10 0.19 -0.04 3.68 1.44 1iyyA13 PRO 60 HD3 -2.04 0.19 0.13 -0.04 3.65 1.88 1iyyA13 ILE 61 H -0.21 0.26 0.10 -0.55 8.25 7.85 1iyyA13 ILE 61 HA 0.09 0.21 0.86 -0.75 4.18 4.59 1iyyA13 ILE 61 HB 0.05 0.06 -0.05 -0.04 1.89 1.90 1iyyA13 ILE 61 HG12 0.21 -0.07 -0.13 -0.04 1.49 1.46 1iyyA13 ILE 61 HG13 0.39 -0.04 -0.45 -0.04 1.21 1.06 1iyyA13 ILE 61 HG23 -0.11 -0.03 -0.13 -0.04 0.93 0.62 1iyyA13 ILE 61 HD13 0.18 0.11 0.08 -0.04 0.88 1.21 1iyyA13 LEU 62 H 0.16 0.24 0.14 -0.55 8.37 8.36 1iyyA13 LEU 62 HA 0.27 0.22 0.84 -0.75 4.35 4.92 1iyyA13 LEU 62 HB2 0.07 -0.02 -0.14 -0.04 1.64 1.51 1iyyA13 LEU 62 HB3 0.07 -0.05 0.04 -0.04 1.64 1.66 1iyyA13 LEU 62 HG 0.11 0.11 -0.24 -0.04 1.64 1.58 1iyyA13 LEU 62 HD13 0.01 -0.06 -0.29 -0.04 0.93 0.56 1iyyA13 LEU 62 HD23 0.09 0.06 -0.56 -0.04 0.89 0.44 1iyyA13 SER 63 H 0.07 0.14 0.07 -0.55 8.46 8.19 1iyyA13 SER 63 HA -0.26 0.23 0.73 -0.75 4.49 4.44 1iyyA13 SER 63 HB2 -1.96 -0.01 -0.10 -0.04 3.95 1.84 1iyyA13 SER 63 HB3 -0.69 -0.03 -0.00 -0.04 3.93 3.16 1iyyA13 SER 64 H -0.02 -0.13 -0.10 -0.55 8.46 7.66 1iyyA13 SER 64 HA -0.04 0.22 0.66 -0.75 4.49 4.58 1iyyA13 SER 64 HB2 -0.00 -0.15 -0.08 -0.04 3.95 3.68 1iyyA13 SER 64 HB3 -0.01 0.04 -0.07 -0.04 3.93 3.85 1iyyA13 GLY 65 H -0.00 -0.10 0.03 -0.55 8.43 7.81 1iyyA13 GLY 65 HA2 -0.01 0.19 0.51 -0.51 4.01 4.19 1iyyA13 GLY 65 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.76 1iyyA13 ASP 66 H 0.03 0.05 -0.11 -0.55 8.40 7.82 1iyyA13 ASP 66 HA 0.04 0.06 0.27 -0.75 4.63 4.25 1iyyA13 ASP 66 HB2 0.02 0.18 -0.43 -0.04 2.71 2.44 1iyyA13 ASP 66 HB3 0.04 -0.04 -0.03 -0.04 2.70 2.63 1iyyA13 VAL 67 H 0.07 0.20 0.04 -0.55 8.24 8.01 1iyyA13 VAL 67 HA 0.40 0.17 0.93 -0.75 4.13 4.88 1iyyA13 VAL 67 HB 0.15 0.01 0.04 -0.04 2.12 2.27 1iyyA13 VAL 67 HG13 0.33 0.05 -0.04 -0.04 0.97 1.27 1iyyA13 VAL 67 HG23 0.07 0.03 -0.19 -0.04 0.95 0.81 1iyyA13 TYR 68 H 0.44 0.19 0.07 -0.55 8.29 8.44 1iyyA13 TYR 68 HA -0.09 0.00 0.37 -0.75 4.56 4.09 1iyyA13 TYR 68 HB2 -0.74 0.07 0.07 -0.04 3.06 2.41 1iyyA13 TYR 68 HB3 -1.04 -0.01 0.05 -0.04 2.98 1.94 1iyyA13 TYR 68 HD2 -0.22 -0.08 -0.17 -0.04 7.15 6.65 1iyyA13 TYR 68 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 1iyyA13 SER 69 H -0.34 0.15 0.06 -0.55 8.46 7.79 1iyyA13 SER 69 HA 0.21 -0.03 0.42 -0.75 4.49 4.33 1iyyA13 SER 69 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 1iyyA13 SER 69 HB3 0.15 0.13 -0.04 -0.04 3.93 4.13 1iyyA13 GLY 70 H 0.22 0.12 0.06 -0.55 8.43 8.30 1iyyA13 GLY 70 HA2 0.12 -0.02 0.29 -0.51 4.01 3.90 1iyyA13 GLY 70 HA3 0.02 0.23 0.88 -0.51 4.01 4.64 1iyyA13 GLY 71 H 0.02 0.11 0.14 -0.55 8.43 8.16 1iyyA13 GLY 71 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1iyyA13 GLY 71 HA3 -0.07 0.09 0.53 -0.51 4.01 4.04 1iyyA13 SER 72 H 0.06 0.14 0.13 -0.55 8.46 8.25 1iyyA13 SER 72 HA 0.12 0.20 0.94 -0.75 4.49 5.00 1iyyA13 SER 72 HB2 0.05 -0.07 -0.02 -0.04 3.95 3.87 1iyyA13 SER 72 HB3 0.06 -0.02 0.13 -0.04 3.93 4.06 1iyyA13 PRO 73 HA 0.14 0.10 0.46 -0.51 4.44 4.62 1iyyA13 PRO 73 HB2 0.15 0.02 0.02 -0.04 2.28 2.43 1iyyA13 PRO 73 HB3 0.04 -0.00 0.06 -0.04 2.02 2.07 1iyyA13 PRO 73 HG2 0.06 0.03 -0.00 -0.04 2.03 2.08 1iyyA13 PRO 73 HG3 0.07 0.02 0.01 -0.04 2.03 2.08 1iyyA13 PRO 73 HD2 0.09 0.09 0.20 -0.04 3.68 4.03 1iyyA13 PRO 73 HD3 0.19 0.23 0.07 -0.04 3.65 4.10 1iyyA13 GLY 74 H 0.02 0.18 0.07 -0.55 8.43 8.16 1iyyA13 GLY 74 HA2 0.10 -0.03 0.38 -0.51 4.01 3.96 1iyyA13 GLY 74 HA3 0.05 0.14 0.59 -0.51 4.01 4.28 1iyyA13 ALA 75 H 0.11 0.37 0.19 -0.55 8.40 8.52 1iyyA13 ALA 75 HA 0.05 -0.08 0.09 -0.75 4.34 3.65 1iyyA13 ALA 75 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.36 1iyyA13 ASP 76 H -0.07 0.04 0.14 -0.55 8.40 7.97 1iyyA13 ASP 76 HA -0.17 -0.04 0.40 -0.75 4.63 4.06 1iyyA13 ASP 76 HB2 -0.11 0.11 0.05 -0.04 2.71 2.73 1iyyA13 ASP 76 HB3 -0.23 0.04 0.08 -0.04 2.70 2.54 1iyyA13 ARG 77 H -0.13 0.35 0.19 -0.55 8.46 8.32 1iyyA13 ARG 77 HA -0.18 -0.03 0.73 -0.75 4.34 4.10 1iyyA13 ARG 77 HB2 -0.03 -0.09 -0.30 -0.04 1.90 1.44 1iyyA13 ARG 77 HB3 -0.11 -0.07 -0.15 -0.04 1.80 1.43 1iyyA13 ARG 77 HG2 -0.27 -0.05 0.17 -0.04 1.67 1.48 1iyyA13 ARG 77 HG3 -0.11 0.33 -0.23 -0.04 1.67 1.61 1iyyA13 ARG 77 HD2 -0.16 -0.01 -0.09 -0.04 3.22 2.92 1iyyA13 ARG 77 HD3 -0.21 -0.10 -0.19 -0.04 3.22 2.67 1iyyA13 VAL 78 H -0.07 0.53 0.28 -0.55 8.24 8.43 1iyyA13 VAL 78 HA -0.16 0.16 1.29 -0.75 4.13 4.67 1iyyA13 VAL 78 HB -0.08 -0.09 -0.07 -0.04 2.12 1.85 1iyyA13 VAL 78 HG13 0.05 0.05 -0.09 -0.04 0.97 0.94 1iyyA13 VAL 78 HG23 -0.15 -0.03 -0.09 -0.04 0.95 0.64 1iyyA13 VAL 79 H -0.20 0.36 0.36 -0.55 8.24 8.21 1iyyA13 VAL 79 HA 0.15 0.41 0.91 -0.75 4.13 4.85 1iyyA13 VAL 79 HB -0.63 -0.12 0.14 -0.04 2.12 1.46 1iyyA13 VAL 79 HG13 -0.48 0.01 0.15 -0.04 0.97 0.61 1iyyA13 VAL 79 HG23 -0.25 -0.00 -0.06 -0.04 0.95 0.59 1iyyA13 PHE 80 H -0.21 0.40 0.36 -0.55 8.34 8.33 1iyyA13 PHE 80 HA 0.01 -0.08 0.45 -0.75 4.62 4.24 1iyyA13 PHE 80 HB2 -0.09 -0.26 -0.08 -0.04 3.15 2.68 1iyyA13 PHE 80 HB3 -0.04 0.20 -0.32 -0.04 3.06 2.86 1iyyA13 PHE 80 HD2 -0.11 -0.11 -0.36 -0.04 7.28 6.65 1iyyA13 PHE 80 HE2 0.03 -0.01 -0.49 -0.04 7.38 6.87 1iyyA13 PHE 80 HZ 0.07 0.08 -0.38 -0.04 7.32 7.04 1iyyA13 ASN 81 H 0.10 -0.09 -0.01 -0.55 8.53 7.99 1iyyA13 ASN 81 HA -0.01 0.44 0.90 -0.75 4.76 5.34 1iyyA13 ASN 81 HB2 -0.11 -0.01 -0.15 -0.04 2.88 2.56 1iyyA13 ASN 81 HB3 -0.05 -0.22 0.11 -0.04 2.79 2.59 1iyyA13 ASN 81 HD21 -0.07 -0.05 -0.08 -0.04 7.03 6.79 1iyyA13 ASN 81 HD22 -0.06 0.08 -0.10 -0.04 7.74 7.62 1iyyA13 GLU 82 H -0.17 -0.08 0.14 -0.55 8.60 7.94 1iyyA13 GLU 82 HA -0.88 0.16 0.45 -0.75 4.29 3.28 1iyyA13 GLU 82 HB2 -0.03 0.04 0.17 -0.04 2.09 2.23 1iyyA13 GLU 82 HB3 -0.10 0.21 -0.15 -0.04 1.99 1.90 1iyyA13 GLU 82 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.07 1iyyA13 GLU 82 HG3 -0.11 -0.05 -0.22 -0.04 2.34 1.92 1iyyA13 ASN 83 H -0.30 -0.20 0.13 -0.55 8.53 7.62 1iyyA13 ASN 83 HA -0.14 0.30 0.70 -0.75 4.76 4.87 1iyyA13 ASN 83 HB2 -0.09 -0.11 -0.02 -0.04 2.88 2.62 1iyyA13 ASN 83 HB3 -0.05 0.05 0.17 -0.04 2.79 2.92 1iyyA13 ASN 83 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1iyyA13 ASN 83 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.74 1iyyA13 ASN 84 H -0.43 0.10 -0.09 -0.55 8.53 7.56 1iyyA13 ASN 84 HA -0.12 0.02 0.12 -0.75 4.76 4.02 1iyyA13 ASN 84 HB2 -0.05 0.07 0.07 -0.04 2.88 2.92 1iyyA13 ASN 84 HB3 0.02 -0.03 -0.18 -0.04 2.79 2.55 1iyyA13 ASN 84 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 1iyyA13 ASN 84 HD22 -0.01 -0.04 0.14 -0.04 7.74 7.78 1iyyA13 GLN 85 H -0.04 -0.33 -0.75 -0.55 8.47 6.80 1iyyA13 GLN 85 HA 0.01 0.18 0.37 -0.75 4.36 4.17 1iyyA13 GLN 85 HB2 0.03 -0.26 0.12 -0.04 2.15 2.00 1iyyA13 GLN 85 HB3 0.03 0.13 0.10 -0.04 2.02 2.24 1iyyA13 GLN 85 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.23 1iyyA13 GLN 85 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.34 1iyyA13 GLN 85 HE21 -0.01 0.20 -0.01 -0.04 6.97 7.11 1iyyA13 GLN 85 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1iyyA13 LEU 86 H 0.07 0.05 -0.06 -0.55 8.37 7.88 1iyyA13 LEU 86 HA 0.06 0.10 0.33 -0.75 4.35 4.09 1iyyA13 LEU 86 HB2 0.08 0.20 -0.46 -0.04 1.64 1.42 1iyyA13 LEU 86 HB3 0.11 -0.05 -0.09 -0.04 1.64 1.58 1iyyA13 LEU 86 HG 0.22 -0.09 -0.06 -0.04 1.64 1.67 1iyyA13 LEU 86 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1iyyA13 LEU 86 HD23 0.06 0.02 -0.01 -0.04 0.89 0.91 1iyyA13 ALA 87 H -0.03 0.62 0.11 -0.55 8.40 8.56 1iyyA13 ALA 87 HA -0.05 0.03 0.67 -0.75 4.34 4.23 1iyyA13 ALA 87 HB3 -0.80 -0.01 -0.09 -0.04 1.41 0.46 1iyyA13 GLY 88 H -0.22 0.19 0.14 -0.55 8.43 7.99 1iyyA13 GLY 88 HA2 -0.11 0.07 0.27 -0.51 4.01 3.73 1iyyA13 GLY 88 HA3 -0.07 0.11 0.47 -0.51 4.01 4.01 1iyyA13 VAL 89 H -0.74 0.18 0.09 -0.55 8.24 7.22 1iyyA13 VAL 89 HA -0.35 0.19 0.85 -0.75 4.13 4.07 1iyyA13 VAL 89 HB -0.85 -0.02 0.24 -0.04 2.12 1.44 1iyyA13 VAL 89 HG13 -0.18 0.02 -0.05 -0.04 0.97 0.72 1iyyA13 VAL 89 HG23 -0.79 0.01 -0.04 -0.04 0.95 0.08 1iyyA13 ILE 90 H -0.20 0.32 0.29 -0.55 8.25 8.12 1iyyA13 ILE 90 HA -0.09 0.39 0.56 -0.75 4.18 4.29 1iyyA13 ILE 90 HB 0.08 -0.25 -0.01 -0.04 1.89 1.67 1iyyA13 ILE 90 HG12 -0.12 0.30 -0.08 -0.04 1.49 1.55 1iyyA13 ILE 90 HG13 0.10 -0.02 -0.36 -0.04 1.21 0.89 1iyyA13 ILE 90 HG23 -0.28 0.00 -0.28 -0.04 0.93 0.33 1iyyA13 ILE 90 HD13 -0.31 -0.02 -0.16 -0.04 0.88 0.35 1iyyA13 THR 91 H 0.04 0.20 0.29 -0.55 8.28 8.26 1iyyA13 THR 91 HA 0.00 0.10 0.64 -0.75 4.39 4.38 1iyyA13 THR 91 HB -0.03 0.01 -0.06 -0.04 4.32 4.20 1iyyA13 THR 91 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 1iyyA13 HIS 92 H 0.12 0.19 -0.21 -0.55 8.41 7.96 1iyyA13 HIS 92 HA -0.09 0.25 0.15 -0.75 4.63 4.19 1iyyA13 HIS 92 HB2 0.02 0.19 0.04 -0.04 3.26 3.48 1iyyA13 HIS 92 HB3 -0.02 -0.15 0.28 -0.04 3.20 3.27 1iyyA13 HIS 92 HD2 -0.31 0.07 -0.55 -0.04 6.97 6.13 1iyyA13 HIS 92 HE1 -0.01 0.06 -0.04 -0.04 7.75 7.72 1iyyA13 THR 93 H -0.01 0.88 -0.07 -0.55 8.28 8.54 1iyyA13 THR 93 HA -0.08 0.10 0.37 -0.75 4.39 4.03 1iyyA13 THR 93 HB -0.01 -0.03 -0.07 -0.04 4.32 4.16 1iyyA13 THR 93 HG23 -0.03 0.03 0.22 -0.04 1.22 1.40 1iyyA13 GLY 94 H -0.03 0.12 0.06 -0.55 8.43 8.03 1iyyA13 GLY 94 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1iyyA13 GLY 94 HA3 -0.00 0.12 0.51 -0.51 4.01 4.12 1iyyA13 ALA 95 H -0.05 -0.01 -0.48 -0.55 8.40 7.32 1iyyA13 ALA 95 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1iyyA13 ALA 95 HB3 -0.02 0.12 -0.08 -0.04 1.41 1.38 1iyyA13 SER 96 H -0.05 0.08 -0.12 -0.55 8.46 7.83 1iyyA13 SER 96 HA -0.05 -0.02 0.34 -0.75 4.49 4.00 1iyyA13 SER 96 HB2 -0.08 0.16 0.30 -0.04 3.95 4.29 1iyyA13 SER 96 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.86 1iyyA13 GLY 97 H -0.07 0.09 0.02 -0.55 8.43 7.93 1iyyA13 GLY 97 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 1iyyA13 GLY 97 HA3 -0.12 0.11 0.49 -0.51 4.01 3.97 1iyyA13 ASN 98 H -0.25 0.41 -0.04 -0.55 8.53 8.10 1iyyA13 ASN 98 HA -0.20 0.16 0.11 -0.75 4.76 4.08 1iyyA13 ASN 98 HB2 -1.77 -0.09 -0.03 -0.04 2.88 0.96 1iyyA13 ASN 98 HB3 -0.44 0.21 -0.06 -0.04 2.79 2.46 1iyyA13 ASN 98 HD21 -0.96 -0.14 0.05 -0.04 7.03 5.95 1iyyA13 ASN 98 HD22 -0.32 0.06 0.01 -0.04 7.74 7.45 1iyyA13 ASN 99 H -0.75 0.04 0.03 -0.55 8.53 7.31 1iyyA13 ASN 99 HA -0.59 -0.09 0.40 -0.75 4.76 3.72 1iyyA13 ASN 99 HB2 -0.16 0.22 -0.49 -0.04 2.88 2.40 1iyyA13 ASN 99 HB3 -0.07 0.06 0.00 -0.04 2.79 2.74 1iyyA13 ASN 99 HD21 -0.05 0.06 0.04 -0.04 7.03 7.04 1iyyA13 ASN 99 HD22 -0.06 -0.07 0.03 -0.04 7.74 7.60 1iyyA13 PHE 100 H -0.64 -0.00 0.10 -0.55 8.34 7.24 1iyyA13 PHE 100 HA 0.13 0.26 0.40 -0.75 4.62 4.65 1iyyA13 PHE 100 HB2 0.21 -0.06 -0.11 -0.04 3.15 3.15 1iyyA13 PHE 100 HB3 -0.00 -0.01 -0.12 -0.04 3.06 2.89 1iyyA13 PHE 100 HD2 0.12 -0.03 -0.14 -0.04 7.28 7.19 1iyyA13 PHE 100 HE2 -0.22 0.03 -0.09 -0.04 7.38 7.06 1iyyA13 PHE 100 HZ -0.12 0.07 -0.06 -0.04 7.32 7.17 1iyyA13 VAL 101 H 0.12 -0.10 0.23 -0.55 8.24 7.94 1iyyA13 VAL 101 HA 0.30 0.02 0.55 -0.75 4.13 4.24 1iyyA13 VAL 101 HB 0.13 0.06 -0.02 -0.04 2.12 2.24 1iyyA13 VAL 101 HG13 0.20 0.02 -0.14 -0.04 0.97 1.01 1iyyA13 VAL 101 HG23 0.07 0.05 -0.03 -0.04 0.95 1.00 1iyyA13 GLU 102 H -0.00 0.13 0.07 -0.55 8.60 8.25 1iyyA13 GLU 102 HA -0.09 -0.03 0.26 -0.75 4.29 3.68 1iyyA13 GLU 102 HB2 0.06 0.04 0.12 -0.04 2.09 2.28 1iyyA13 GLU 102 HB3 0.06 0.05 -0.06 -0.04 1.99 1.99 1iyyA13 GLU 102 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1iyyA13 GLU 102 HG3 -0.25 -0.07 0.04 -0.04 2.34 2.03 1iyyA13 CYS 103 H -0.03 0.34 0.25 -0.55 8.50 8.51 1iyyA13 CYS 103 HA 0.03 0.10 0.53 -0.75 4.58 4.48 1iyyA13 CYS 103 HB2 -0.02 0.17 0.25 -0.04 2.97 3.33 1iyyA13 CYS 103 HB3 0.06 -0.04 -0.02 -0.04 2.97 2.92 1iyyA13 THR 104 H 0.05 0.47 0.12 -0.55 8.28 8.38 1iyyA13 THR 104 HA 0.07 0.24 0.72 -0.75 4.39 4.67 1iyyA13 THR 104 HB 0.08 -0.03 -0.15 -0.04 4.32 4.17 1iyyA13 THR 104 HG23 0.06 0.03 -0.01 -0.04 1.22 1.25