============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 25 0.900 43.017 -31.597 121.276 -99.200 -91.000 TRP 33 1.040 41.580 -46.944 133.712 -99.200 -91.000 TRP6 33 1.020 43.467 -45.696 134.249 -99.200 -91.000 TYR 34 0.840 43.954 -52.396 127.775 -99.200 -91.000 TYR 47 0.840 34.013 -52.627 128.389 -99.200 -91.000 TYR 48 0.840 31.804 -44.664 127.041 -99.200 -91.000 PHE 60 1.000 41.589 -54.325 139.777 -99.200 -91.000 TYR 69 0.840 38.687 -39.925 131.138 -99.200 -91.000 TYR 84 0.840 47.314 -51.858 137.829 -99.200 -91.000 TYR 85 0.840 51.458 -50.241 130.247 -99.200 -91.000 TYR 87 0.840 43.928 -47.786 123.506 -99.200 -91.000 TYR 89 0.840 38.058 -46.364 124.021 -99.200 -91.000 HIS 93 0.900 41.627 -45.782 118.444 -99.200 -91.000 PHE 95 1.000 48.002 -49.163 124.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy7A1 LEU 1 HA 0.01 -0.03 0.12 -0.75 4.35 3.70 3iy7A1 LEU 1 HB2 0.03 -0.02 -0.06 -0.04 1.64 1.55 3iy7A1 LEU 1 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 3iy7A1 LEU 1 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 3iy7A1 LEU 1 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3iy7A1 LEU 1 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 3iy7A1 MET 2 H 0.04 0.21 0.11 -0.55 8.47 8.28 3iy7A1 MET 2 HA 0.02 0.41 1.02 -0.75 4.52 5.21 3iy7A1 MET 2 HB2 -0.00 -0.05 -0.46 -0.04 2.15 1.60 3iy7A1 MET 2 HB3 0.05 -0.07 -0.31 -0.04 2.03 1.66 3iy7A1 MET 2 HG2 -0.04 -0.12 -0.21 -0.04 2.63 2.21 3iy7A1 MET 2 HG3 0.01 0.06 0.06 -0.04 2.56 2.65 3iy7A1 MET 2 HE3 -0.07 -0.02 -0.28 -0.04 2.10 1.69 3iy7A1 THR 3 H 0.04 0.47 0.35 -0.55 8.28 8.60 3iy7A1 THR 3 HA 0.05 0.12 0.88 -0.75 4.39 4.69 3iy7A1 THR 3 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 3iy7A1 THR 3 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 3iy7A1 GLN 4 H 0.07 0.20 0.21 -0.55 8.47 8.40 3iy7A1 GLN 4 HA 0.12 0.41 1.16 -0.75 4.36 5.29 3iy7A1 GLN 4 HB2 0.12 -0.20 -0.01 -0.04 2.15 2.01 3iy7A1 GLN 4 HB3 0.09 0.04 0.07 -0.04 2.02 2.18 3iy7A1 GLN 4 HG2 0.15 0.16 -0.27 -0.04 2.40 2.40 3iy7A1 GLN 4 HG3 0.25 0.15 -0.05 -0.04 2.39 2.69 3iy7A1 GLN 4 HE21 0.23 0.18 -0.38 -0.04 6.97 6.96 3iy7A1 GLN 4 HE22 0.25 0.09 -0.22 -0.04 7.69 7.76 3iy7A1 ILE 5 H 0.10 0.59 0.31 -0.55 8.25 8.70 3iy7A1 ILE 5 HA 0.05 0.05 0.69 -0.75 4.18 4.21 3iy7A1 ILE 5 HB 0.04 0.02 0.04 -0.04 1.89 1.95 3iy7A1 ILE 5 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 3iy7A1 ILE 5 HG13 0.03 0.06 -0.32 -0.04 1.21 0.94 3iy7A1 ILE 5 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 3iy7A1 ILE 5 HD13 0.02 -0.04 0.07 -0.04 0.88 0.89 3iy7A1 PRO 6 HA 0.03 0.02 0.42 -0.51 4.44 4.39 3iy7A1 PRO 6 HB2 0.01 0.08 0.11 -0.04 2.28 2.44 3iy7A1 PRO 6 HB3 0.01 -0.00 0.15 -0.04 2.02 2.13 3iy7A1 PRO 6 HG2 0.00 0.02 -0.20 -0.04 2.03 1.81 3iy7A1 PRO 6 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 3iy7A1 PRO 6 HD2 0.01 0.06 0.40 -0.04 3.68 4.11 3iy7A1 PRO 6 HD3 0.00 0.12 0.30 -0.04 3.65 4.03 3iy7A1 SER 7 H 0.02 0.06 0.21 -0.55 8.46 8.20 3iy7A1 SER 7 HA 0.03 0.30 0.66 -0.75 4.49 4.72 3iy7A1 SER 7 HB2 0.02 -0.08 0.22 -0.04 3.95 4.06 3iy7A1 SER 7 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 3iy7A1 LEU 8 H 0.01 0.06 0.15 -0.55 8.37 8.05 3iy7A1 LEU 8 HA 0.02 0.27 0.94 -0.75 4.35 4.82 3iy7A1 LEU 8 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 3iy7A1 LEU 8 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 3iy7A1 LEU 8 HG 0.01 -0.05 -0.11 -0.04 1.64 1.46 3iy7A1 LEU 8 HD13 0.02 0.07 0.03 -0.04 0.93 1.00 3iy7A1 LEU 8 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 3iy7A1 LEU 9 H 0.01 0.48 0.14 -0.55 8.37 8.46 3iy7A1 LEU 9 HA -0.01 0.10 0.79 -0.75 4.35 4.47 3iy7A1 LEU 9 HB2 -0.02 0.06 -0.33 -0.04 1.64 1.31 3iy7A1 LEU 9 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.53 3iy7A1 LEU 9 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 3iy7A1 LEU 9 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 3iy7A1 LEU 9 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 3iy7A1 SER 10 H -0.00 0.12 0.08 -0.55 8.46 8.11 3iy7A1 SER 10 HA 0.00 0.24 0.83 -0.75 4.49 4.81 3iy7A1 SER 10 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 3iy7A1 SER 10 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 3iy7A1 ALA 11 H -0.00 0.62 0.40 -0.55 8.40 8.87 3iy7A1 ALA 11 HA -0.02 0.10 0.67 -0.75 4.34 4.34 3iy7A1 ALA 11 HB3 -0.03 0.03 -0.13 -0.04 1.41 1.24 3iy7A1 SER 12 H -0.02 0.15 0.15 -0.55 8.46 8.19 3iy7A1 SER 12 HA -0.01 0.20 0.86 -0.75 4.49 4.78 3iy7A1 SER 12 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 3iy7A1 SER 12 HB3 -0.01 0.10 0.07 -0.04 3.93 4.04 3iy7A1 VAL 13 H -0.01 0.17 0.17 -0.55 8.24 8.02 3iy7A1 VAL 13 HA -0.02 0.13 0.35 -0.75 4.13 3.84 3iy7A1 VAL 13 HB -0.01 -0.03 0.16 -0.04 2.12 2.20 3iy7A1 VAL 13 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 3iy7A1 VAL 13 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 3iy7A1 GLY 14 H -0.03 0.66 0.28 -0.55 8.43 8.80 3iy7A1 GLY 14 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.81 3iy7A1 GLY 14 HA3 -0.02 0.11 0.59 -0.51 4.01 4.18 3iy7A1 ASP 15 H -0.03 0.44 -0.56 -0.55 8.40 7.70 3iy7A1 ASP 15 HA -0.04 0.02 0.38 -0.75 4.63 4.24 3iy7A1 ASP 15 HB2 -0.04 0.38 0.14 -0.04 2.71 3.15 3iy7A1 ASP 15 HB3 -0.05 0.16 -0.01 -0.04 2.70 2.76 3iy7A1 ARG 16 H -0.05 0.07 0.25 -0.55 8.46 8.17 3iy7A1 ARG 16 HA -0.10 0.37 0.85 -0.75 4.34 4.71 3iy7A1 ARG 16 HB2 -0.07 0.11 0.17 -0.04 1.90 2.07 3iy7A1 ARG 16 HB3 -0.06 -0.13 0.12 -0.04 1.80 1.70 3iy7A1 ARG 16 HG2 -0.09 -0.03 -0.18 -0.04 1.67 1.33 3iy7A1 ARG 16 HG3 -0.10 0.13 0.05 -0.04 1.67 1.71 3iy7A1 ARG 16 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 3iy7A1 ARG 16 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 3iy7A1 VAL 17 H -0.13 0.49 0.33 -0.55 8.24 8.38 3iy7A1 VAL 17 HA -0.09 0.11 0.58 -0.75 4.13 3.98 3iy7A1 VAL 17 HB -0.09 0.04 -0.32 -0.04 2.12 1.71 3iy7A1 VAL 17 HG13 -0.17 -0.00 -0.15 -0.04 0.97 0.60 3iy7A1 VAL 17 HG23 -0.10 0.01 0.06 -0.04 0.95 0.89 3iy7A1 THR 18 H -0.10 0.29 0.16 -0.55 8.28 8.08 3iy7A1 THR 18 HA -0.16 0.38 0.96 -0.75 4.39 4.81 3iy7A1 THR 18 HB -0.06 -0.04 0.08 -0.04 4.32 4.25 3iy7A1 THR 18 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 3iy7A1 LEU 19 H -0.24 0.62 0.33 -0.55 8.37 8.53 3iy7A1 LEU 19 HA -0.07 0.47 3.05 -0.75 4.35 7.05 3iy7A1 LEU 19 HB2 0.07 0.03 0.13 -0.04 1.64 1.83 3iy7A1 LEU 19 HB3 -0.02 0.14 0.35 -0.04 1.64 2.07 3iy7A1 LEU 19 HG -0.09 0.05 -0.13 -0.04 1.64 1.43 3iy7A1 LEU 19 HD13 -0.35 -0.03 -0.20 -0.04 0.93 0.31 3iy7A1 LEU 19 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.80 3iy7A1 ASN 20 H 0.11 0.56 0.36 -0.55 8.53 9.02 3iy7A1 ASN 20 HA 0.29 0.30 1.39 -0.75 4.76 5.99 3iy7A1 ASN 20 HB2 0.09 -0.01 0.05 -0.04 2.88 2.96 3iy7A1 ASN 20 HB3 0.12 0.03 0.09 -0.04 2.79 2.99 3iy7A1 ASN 20 HD21 0.00 -0.02 -0.13 -0.04 7.03 6.84 3iy7A1 ASN 20 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.62 3iy7A1 CYS 21 H 0.31 0.62 0.50 -0.55 8.50 9.38 3iy7A1 CYS 21 HA 0.14 0.41 1.18 -0.75 4.58 5.56 3iy7A1 CYS 21 HB2 0.06 -0.04 0.02 -0.04 2.97 2.97 3iy7A1 CYS 21 HB3 0.03 0.02 0.01 -0.04 2.97 2.98 3iy7A1 LYS 22 H 0.07 0.37 0.47 -0.55 8.42 8.77 3iy7A1 LYS 22 HA 0.07 0.65 1.19 -0.75 4.32 5.47 3iy7A1 LYS 22 HB2 0.04 -0.05 -0.05 -0.04 1.87 1.77 3iy7A1 LYS 22 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 3iy7A1 LYS 22 HG2 0.01 0.21 0.05 -0.04 1.46 1.69 3iy7A1 LYS 22 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 3iy7A1 LYS 22 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 3iy7A1 LYS 22 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 3iy7A1 LYS 22 HE2 -0.01 0.10 0.00 -0.04 2.99 3.04 3iy7A1 LYS 22 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3iy7A1 ALA 23 H 0.04 0.26 0.33 -0.55 8.40 8.49 3iy7A1 ALA 23 HA 0.02 0.36 0.98 -0.75 4.34 4.95 3iy7A1 ALA 23 HB3 0.05 -0.04 0.09 -0.04 1.41 1.48 3iy7A1 SER 24 H 0.04 0.26 0.20 -0.55 8.46 8.41 3iy7A1 SER 24 HA -0.06 0.14 0.61 -0.75 4.49 4.43 3iy7A1 SER 24 HB2 0.07 0.07 0.04 -0.04 3.95 4.09 3iy7A1 SER 24 HB3 -0.09 -0.03 0.04 -0.04 3.93 3.81 3iy7A1 HIS 25 H 0.10 0.11 0.10 -0.55 8.41 8.17 3iy7A1 HIS 25 HA 0.00 0.22 0.79 -0.75 4.63 4.89 3iy7A1 HIS 25 HB2 -0.00 -0.02 -0.02 -0.04 3.26 3.18 3iy7A1 HIS 25 HB3 0.00 -0.03 0.11 -0.04 3.20 3.24 3iy7A1 HIS 25 HD2 0.00 -0.05 0.07 -0.04 6.97 6.95 3iy7A1 HIS 25 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 3iy7A1 ASN 26 H 0.15 0.13 0.12 -0.55 8.53 8.39 3iy7A1 ASN 26 HA 0.05 0.17 0.35 -0.75 4.76 4.58 3iy7A1 ASN 26 HB2 0.06 0.02 0.16 -0.04 2.88 3.08 3iy7A1 ASN 26 HB3 0.04 -0.07 0.03 -0.04 2.79 2.76 3iy7A1 ASN 26 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 3iy7A1 ASN 26 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 3iy7A1 ILE 27 H 0.08 0.42 0.26 -0.55 8.25 8.46 3iy7A1 ILE 27 HA 0.01 0.27 1.03 -0.75 4.18 4.73 3iy7A1 ILE 27 HB -0.12 -0.16 0.16 -0.04 1.89 1.73 3iy7A1 ILE 27 HG12 0.12 0.14 0.01 -0.04 1.49 1.71 3iy7A1 ILE 27 HG13 0.21 0.11 -0.16 -0.04 1.21 1.33 3iy7A1 ILE 27 HG23 -0.00 0.02 -0.36 -0.04 0.93 0.55 3iy7A1 ILE 27 HD13 -0.25 -0.02 -0.16 -0.04 0.88 0.41 3iy7A1 ASN 28 H 0.05 0.07 -0.00 -0.55 8.53 8.11 3iy7A1 ASN 28 HA 0.06 0.03 0.36 -0.75 4.76 4.46 3iy7A1 ASN 28 HB2 0.06 0.04 -0.06 -0.04 2.88 2.88 3iy7A1 ASN 28 HB3 0.10 0.03 0.13 -0.04 2.79 3.01 3iy7A1 ASN 28 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 3iy7A1 ASN 28 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 3iy7A1 LYS 29 H 0.07 0.12 0.19 -0.55 8.42 8.25 3iy7A1 LYS 29 HA 0.01 0.22 0.61 -0.75 4.32 4.41 3iy7A1 LYS 29 HB2 -0.56 -0.02 -0.02 -0.04 1.87 1.23 3iy7A1 LYS 29 HB3 -0.56 0.01 0.05 -0.04 1.79 1.26 3iy7A1 LYS 29 HG2 -0.00 0.14 -0.04 -0.04 1.46 1.52 3iy7A1 LYS 29 HG3 0.01 -0.12 -0.43 -0.04 1.46 0.88 3iy7A1 LYS 29 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 3iy7A1 LYS 29 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.55 3iy7A1 LYS 29 HE2 0.00 0.05 0.01 -0.04 2.99 3.02 3iy7A1 LYS 29 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 3iy7A1 ASN 30 H -0.17 0.65 0.16 -0.55 8.53 8.62 3iy7A1 ASN 30 HA -0.20 0.08 0.70 -0.75 4.76 4.59 3iy7A1 ASN 30 HB2 -0.36 0.03 0.21 -0.04 2.88 2.72 3iy7A1 ASN 30 HB3 -1.22 -0.06 -0.12 -0.04 2.79 1.34 3iy7A1 ASN 30 HD21 0.06 0.05 -0.03 -0.04 7.03 7.07 3iy7A1 ASN 30 HD22 0.40 -0.02 -0.02 -0.04 7.74 8.06 3iy7A1 LEU 31 H -0.28 0.20 0.19 -0.55 8.37 7.93 3iy7A1 LEU 31 HA -0.37 0.19 0.92 -0.75 4.35 4.34 3iy7A1 LEU 31 HB2 -0.96 0.01 -0.58 -0.04 1.64 0.07 3iy7A1 LEU 31 HB3 -0.63 0.01 -0.15 -0.04 1.64 0.83 3iy7A1 LEU 31 HG -0.86 -0.01 -0.20 -0.04 1.64 0.53 3iy7A1 LEU 31 HD13 -0.85 0.03 -0.27 -0.04 0.93 -0.20 3iy7A1 LEU 31 HD23 -0.47 0.08 -0.16 -0.04 0.89 0.30 3iy7A1 GLU 32 H -0.07 0.78 0.39 -0.55 8.60 9.15 3iy7A1 GLU 32 HA 0.04 0.23 1.00 -0.75 4.29 4.80 3iy7A1 GLU 32 HB2 0.15 -0.06 -0.08 -0.04 2.09 2.05 3iy7A1 GLU 32 HB3 -0.23 0.04 0.01 -0.04 1.99 1.76 3iy7A1 GLU 32 HG2 0.43 -0.07 -0.10 -0.04 2.34 2.56 3iy7A1 GLU 32 HG3 0.21 0.03 -0.10 -0.04 2.34 2.45 3iy7A1 TRP 33 H -0.00 0.47 0.35 -0.55 7.97 8.24 3iy7A1 TRP 33 HA 0.10 0.31 1.08 -0.75 4.62 5.37 3iy7A1 TRP 33 HB2 0.00 -0.17 0.10 -0.04 3.23 3.13 3iy7A1 TRP 33 HB3 0.11 0.07 -0.06 -0.04 3.23 3.31 3iy7A1 TRP 33 HD1 0.02 -0.05 -0.27 -0.04 7.22 6.88 3iy7A1 TRP 33 HE1 0.05 0.08 -0.21 -0.04 10.20 10.08 3iy7A1 TRP 33 HE3 0.18 0.06 -0.23 -0.04 7.59 7.56 3iy7A1 TRP 33 HZ2 0.11 -0.02 -0.49 -0.04 7.44 7.00 3iy7A1 TRP 33 HZ3 0.11 -0.02 -0.30 -0.04 7.13 6.88 3iy7A1 TRP 33 HH2 0.08 -0.01 -0.35 -0.04 7.19 6.87 3iy7A1 TYR 34 H 0.48 0.73 0.37 -0.55 8.29 9.32 3iy7A1 TYR 34 HA 0.14 0.31 1.10 -0.75 4.56 5.36 3iy7A1 TYR 34 HB2 0.28 -0.02 0.00 -0.04 3.06 3.29 3iy7A1 TYR 34 HB3 0.11 0.00 -0.09 -0.04 2.98 2.97 3iy7A1 TYR 34 HD2 0.15 0.07 -0.47 -0.04 7.15 6.86 3iy7A1 TYR 34 HE2 -0.06 -0.03 -0.22 -0.04 6.85 6.49 3iy7A1 GLN 35 H 0.11 0.57 0.30 -0.55 8.47 8.90 3iy7A1 GLN 35 HA -0.32 0.20 0.75 -0.75 4.36 4.24 3iy7A1 GLN 35 HB2 -0.17 -0.05 -0.12 -0.04 2.15 1.78 3iy7A1 GLN 35 HB3 -0.11 -0.03 0.04 -0.04 2.02 1.89 3iy7A1 GLN 35 HG2 -0.38 0.04 -0.29 -0.04 2.40 1.73 3iy7A1 GLN 35 HG3 -0.85 0.01 -0.18 -0.04 2.39 1.32 3iy7A1 GLN 35 HE21 0.08 0.03 -0.12 -0.04 6.97 6.92 3iy7A1 GLN 35 HE22 -0.00 0.14 -0.32 -0.04 7.69 7.46 3iy7A1 GLN 36 H -0.01 0.74 0.13 -0.55 8.47 8.79 3iy7A1 GLN 36 HA 0.01 0.19 0.88 -0.75 4.36 4.69 3iy7A1 GLN 36 HB2 0.09 -0.07 -0.02 -0.04 2.15 2.10 3iy7A1 GLN 36 HB3 0.17 -0.05 0.19 -0.04 2.02 2.30 3iy7A1 GLN 36 HG2 0.03 -0.03 -0.20 -0.04 2.40 2.16 3iy7A1 GLN 36 HG3 -0.00 0.20 -0.22 -0.04 2.39 2.33 3iy7A1 GLN 36 HE21 -0.07 -0.09 0.01 -0.04 6.97 6.78 3iy7A1 GLN 36 HE22 -0.05 0.26 0.11 -0.04 7.69 7.98 3iy7A1 LYS 37 H -0.02 0.19 -0.13 -0.55 8.42 7.91 3iy7A1 LYS 37 HA -0.01 0.14 0.53 -0.75 4.32 4.22 3iy7A1 LYS 37 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.78 3iy7A1 LYS 37 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 3iy7A1 LYS 37 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.37 3iy7A1 LYS 37 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.33 3iy7A1 LYS 37 HD2 0.01 -0.06 0.00 -0.04 1.69 1.59 3iy7A1 LYS 37 HD3 0.02 0.09 0.07 -0.04 1.68 1.82 3iy7A1 LYS 37 HE2 0.04 0.06 0.05 -0.04 2.99 3.09 3iy7A1 LYS 37 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 3iy7A1 LEU 38 H 0.01 0.14 0.15 -0.55 8.37 8.12 3iy7A1 LEU 38 HA 0.01 0.03 0.55 -0.75 4.35 4.18 3iy7A1 LEU 38 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 3iy7A1 LEU 38 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 3iy7A1 LEU 38 HG 0.01 0.03 -0.08 -0.04 1.64 1.56 3iy7A1 LEU 38 HD13 0.01 -0.07 0.09 -0.04 0.93 0.93 3iy7A1 LEU 38 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3iy7A1 GLY 39 H 0.00 0.11 0.19 -0.55 8.43 8.19 3iy7A1 GLY 39 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 3iy7A1 GLY 39 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 3iy7A1 GLU 40 H -0.01 0.34 0.00 -0.55 8.60 8.38 3iy7A1 GLU 40 HA -0.01 0.10 0.74 -0.75 4.29 4.36 3iy7A1 GLU 40 HB2 -0.01 0.08 -0.17 -0.04 2.09 1.95 3iy7A1 GLU 40 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.96 3iy7A1 GLU 40 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 3iy7A1 GLU 40 HG3 -0.00 0.09 -0.75 -0.04 2.34 1.64 3iy7A1 ALA 41 H -0.02 0.07 0.14 -0.55 8.40 8.04 3iy7A1 ALA 41 HA -0.05 0.13 0.69 -0.75 4.34 4.35 3iy7A1 ALA 41 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.44 3iy7A1 PRO 42 HA 0.01 0.20 0.56 -0.51 4.44 4.70 3iy7A1 PRO 42 HB2 -0.15 -0.03 -0.09 -0.04 2.28 1.97 3iy7A1 PRO 42 HB3 -0.03 0.00 -0.09 -0.04 2.02 1.86 3iy7A1 PRO 42 HG2 -0.31 0.02 0.00 -0.04 2.03 1.70 3iy7A1 PRO 42 HG3 -0.17 0.07 -0.00 -0.04 2.03 1.90 3iy7A1 PRO 42 HD2 -0.13 0.07 0.17 -0.04 3.68 3.75 3iy7A1 PRO 42 HD3 -0.11 0.13 0.23 -0.04 3.65 3.86 3iy7A1 LYS 43 H 0.11 0.39 0.31 -0.55 8.42 8.68 3iy7A1 LYS 43 HA 0.09 0.14 0.78 -0.75 4.32 4.58 3iy7A1 LYS 43 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 3iy7A1 LYS 43 HB3 0.02 0.08 -0.07 -0.04 1.79 1.78 3iy7A1 LYS 43 HG2 -0.00 0.20 0.10 -0.04 1.46 1.72 3iy7A1 LYS 43 HG3 -0.01 -0.10 -0.10 -0.04 1.46 1.20 3iy7A1 LYS 43 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.50 3iy7A1 LYS 43 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 3iy7A1 LYS 43 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 3iy7A1 LYS 43 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3iy7A1 LEU 44 H 0.09 0.13 0.13 -0.55 8.37 8.17 3iy7A1 LEU 44 HA -0.21 0.15 0.65 -0.75 4.35 4.18 3iy7A1 LEU 44 HB2 0.11 0.01 0.03 -0.04 1.64 1.74 3iy7A1 LEU 44 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 3iy7A1 LEU 44 HG 0.01 -0.01 -0.36 -0.04 1.64 1.24 3iy7A1 LEU 44 HD13 -0.33 0.03 -0.06 -0.04 0.93 0.53 3iy7A1 LEU 44 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 3iy7A1 LEU 45 H -0.11 0.39 0.32 -0.55 8.37 8.43 3iy7A1 LEU 45 HA -0.09 0.15 0.91 -0.75 4.35 4.55 3iy7A1 LEU 45 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 3iy7A1 LEU 45 HB3 -0.21 -0.02 -0.05 -0.04 1.64 1.32 3iy7A1 LEU 45 HG -0.07 0.03 -0.27 -0.04 1.64 1.29 3iy7A1 LEU 45 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 3iy7A1 LEU 45 HD23 -0.43 0.03 -0.12 -0.04 0.89 0.33 3iy7A1 ILE 46 H 0.10 0.24 0.29 -0.55 8.25 8.33 3iy7A1 ILE 46 HA 0.08 0.26 0.66 -0.75 4.18 4.42 3iy7A1 ILE 46 HB 0.28 -0.02 -0.05 -0.04 1.89 2.06 3iy7A1 ILE 46 HG12 0.07 -0.01 -0.26 -0.04 1.49 1.24 3iy7A1 ILE 46 HG13 0.04 0.02 -0.29 -0.04 1.21 0.94 3iy7A1 ILE 46 HG23 0.18 -0.13 -0.36 -0.04 0.93 0.57 3iy7A1 ILE 46 HD13 0.06 0.02 -0.50 -0.04 0.88 0.42 3iy7A1 TYR 47 H -0.15 0.43 0.12 -0.55 8.29 8.14 3iy7A1 TYR 47 HA 0.08 0.14 0.84 -0.75 4.56 4.87 3iy7A1 TYR 47 HB2 0.07 -0.07 0.02 -0.04 3.06 3.04 3iy7A1 TYR 47 HB3 0.00 0.00 -0.15 -0.04 2.98 2.79 3iy7A1 TYR 47 HD2 0.07 -0.08 -0.21 -0.04 7.15 6.89 3iy7A1 TYR 47 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 3iy7A1 TYR 48 H 0.49 0.08 0.03 -0.55 8.29 8.34 3iy7A1 TYR 48 HA 0.11 -0.02 0.49 -0.75 4.56 4.38 3iy7A1 TYR 48 HB2 0.28 -0.06 0.14 -0.04 3.06 3.38 3iy7A1 TYR 48 HB3 0.20 0.01 0.11 -0.04 2.98 3.26 3iy7A1 TYR 48 HD2 -0.01 -0.05 -0.02 -0.04 7.15 7.02 3iy7A1 TYR 48 HE2 -0.00 -0.08 -0.06 -0.04 6.85 6.67 3iy7A1 ALA 49 H -0.09 0.37 -0.02 -0.55 8.40 8.12 3iy7A1 ALA 49 HA -0.10 -0.02 0.30 -0.75 4.34 3.76 3iy7A1 ALA 49 HB3 -0.27 0.04 -0.07 -0.04 1.41 1.07 3iy7A1 ASN 50 H -0.08 0.49 -0.18 -0.55 8.53 8.21 3iy7A1 ASN 50 HA 0.05 0.01 0.84 -0.75 4.76 4.90 3iy7A1 ASN 50 HB2 0.01 0.06 0.23 -0.04 2.88 3.13 3iy7A1 ASN 50 HB3 0.01 0.03 -0.47 -0.04 2.79 2.33 3iy7A1 ASN 50 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 3iy7A1 ASN 50 HD22 -0.00 0.03 0.08 -0.04 7.74 7.80 3iy7A1 ASN 51 H -0.08 0.03 -0.04 -0.55 8.53 7.90 3iy7A1 ASN 51 HA -0.09 0.24 0.98 -0.75 4.76 5.13 3iy7A1 ASN 51 HB2 -0.19 0.02 -0.14 -0.04 2.88 2.53 3iy7A1 ASN 51 HB3 -0.70 0.12 0.22 -0.04 2.79 2.39 3iy7A1 ASN 51 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 3iy7A1 ASN 51 HD22 -0.30 0.01 -0.01 -0.04 7.74 7.39 3iy7A1 LEU 52 H -0.01 0.18 0.07 -0.55 8.37 8.06 3iy7A1 LEU 52 HA 0.04 0.09 0.55 -0.75 4.35 4.27 3iy7A1 LEU 52 HB2 0.02 -0.07 0.15 -0.04 1.64 1.71 3iy7A1 LEU 52 HB3 0.04 0.15 0.02 -0.04 1.64 1.82 3iy7A1 LEU 52 HG 0.04 -0.04 0.11 -0.04 1.64 1.71 3iy7A1 LEU 52 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 3iy7A1 LEU 52 HD23 0.09 0.06 -0.08 -0.04 0.89 0.91 3iy7A1 GLN 53 H 0.09 0.55 0.34 -0.55 8.47 8.91 3iy7A1 GLN 53 HA 0.24 0.11 0.60 -0.75 4.36 4.56 3iy7A1 GLN 53 HB2 0.15 0.01 -0.06 -0.04 2.15 2.20 3iy7A1 GLN 53 HB3 0.05 0.01 -0.00 -0.04 2.02 2.04 3iy7A1 GLN 53 HG2 0.05 -0.38 0.10 -0.04 2.40 2.13 3iy7A1 GLN 53 HG3 0.05 0.04 0.04 -0.04 2.39 2.47 3iy7A1 GLN 53 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3iy7A1 GLN 53 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 3iy7A1 THR 54 H 0.06 0.13 0.08 -0.55 8.28 8.00 3iy7A1 THR 54 HA 0.05 0.17 0.20 -0.75 4.39 4.05 3iy7A1 THR 54 HB 0.03 0.03 0.22 -0.04 4.32 4.56 3iy7A1 THR 54 HG23 0.06 0.01 0.05 -0.04 1.22 1.30 3iy7A1 GLY 55 H 0.03 0.19 0.15 -0.55 8.43 8.25 3iy7A1 GLY 55 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 3iy7A1 GLY 55 HA3 0.02 0.02 0.19 -0.51 4.01 3.73 3iy7A1 ILE 56 H 0.03 0.20 -0.01 -0.55 8.25 7.92 3iy7A1 ILE 56 HA -0.00 0.06 0.61 -0.75 4.18 4.09 3iy7A1 ILE 56 HB -0.05 0.01 0.16 -0.04 1.89 1.97 3iy7A1 ILE 56 HG12 0.08 0.21 -0.07 -0.04 1.49 1.67 3iy7A1 ILE 56 HG13 -0.28 -0.06 0.11 -0.04 1.21 0.94 3iy7A1 ILE 56 HG23 0.04 0.13 0.16 -0.04 0.93 1.21 3iy7A1 ILE 56 HD13 -0.24 -0.03 -0.01 -0.04 0.88 0.56 3iy7A1 SER 57 H 0.14 0.09 0.21 -0.55 8.46 8.35 3iy7A1 SER 57 HA 0.08 0.20 0.77 -0.75 4.49 4.78 3iy7A1 SER 57 HB2 0.07 -0.04 0.15 -0.04 3.95 4.09 3iy7A1 SER 57 HB3 0.08 0.10 0.10 -0.04 3.93 4.17 3iy7A1 SER 58 H 0.06 0.15 0.17 -0.55 8.46 8.29 3iy7A1 SER 58 HA 0.08 0.23 0.28 -0.75 4.49 4.33 3iy7A1 SER 58 HB2 0.02 0.03 0.17 -0.04 3.95 4.12 3iy7A1 SER 58 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 3iy7A1 ARG 59 H 0.05 0.04 -0.57 -0.55 8.46 7.42 3iy7A1 ARG 59 HA -0.09 0.07 0.50 -0.75 4.34 4.06 3iy7A1 ARG 59 HB2 -0.18 -0.14 0.18 -0.04 1.90 1.71 3iy7A1 ARG 59 HB3 -0.08 -0.02 0.08 -0.04 1.80 1.73 3iy7A1 ARG 59 HG2 -0.23 0.00 -0.04 -0.04 1.67 1.36 3iy7A1 ARG 59 HG3 -0.80 -0.01 -0.20 -0.04 1.67 0.62 3iy7A1 ARG 59 HD2 -0.20 -0.08 0.02 -0.04 3.22 2.91 3iy7A1 ARG 59 HD3 -0.17 0.46 0.13 -0.04 3.22 3.60 3iy7A1 PHE 60 H 0.19 0.34 -0.20 -0.55 8.34 8.11 3iy7A1 PHE 60 HA -0.07 0.34 0.98 -0.75 4.62 5.12 3iy7A1 PHE 60 HB2 0.00 0.07 0.06 -0.04 3.15 3.24 3iy7A1 PHE 60 HB3 -0.03 -0.05 -0.12 -0.04 3.06 2.82 3iy7A1 PHE 60 HD2 0.00 0.11 -0.02 -0.04 7.28 7.33 3iy7A1 PHE 60 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.39 3iy7A1 PHE 60 HZ 0.12 0.01 -0.08 -0.04 7.32 7.33 3iy7A1 SER 61 H -0.02 0.50 0.37 -0.55 8.46 8.75 3iy7A1 SER 61 HA 0.02 0.09 0.76 -0.75 4.49 4.61 3iy7A1 SER 61 HB2 -0.02 0.03 0.01 -0.04 3.95 3.92 3iy7A1 SER 61 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.93 3iy7A1 GLY 62 H 0.01 0.19 0.24 -0.55 8.43 8.33 3iy7A1 GLY 62 HA2 -0.06 0.33 1.18 -0.51 4.01 4.96 3iy7A1 GLY 62 HA3 0.09 0.04 0.44 -0.51 4.01 4.08 3iy7A1 SER 63 H 0.15 0.49 0.45 -0.55 8.46 9.01 3iy7A1 SER 63 HA 0.07 0.13 0.57 -0.75 4.49 4.49 3iy7A1 SER 63 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 3iy7A1 SER 63 HB3 0.01 0.09 -0.19 -0.04 3.93 3.80 3iy7A1 GLY 64 H 0.01 0.17 0.18 -0.55 8.43 8.25 3iy7A1 GLY 64 HA2 -0.12 0.03 0.48 -0.51 4.01 3.89 3iy7A1 GLY 64 HA3 -0.15 0.12 0.94 -0.51 4.01 4.41 3iy7A1 SER 65 H -0.36 0.49 0.34 -0.55 8.46 8.39 3iy7A1 SER 65 HA -0.15 0.19 0.84 -0.75 4.49 4.62 3iy7A1 SER 65 HB2 -0.07 -0.01 0.02 -0.04 3.95 3.84 3iy7A1 SER 65 HB3 -0.07 0.07 -0.07 -0.04 3.93 3.82 3iy7A1 GLY 66 H -0.06 0.21 0.13 -0.55 8.43 8.16 3iy7A1 GLY 66 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 3iy7A1 GLY 66 HA3 -0.06 0.07 0.43 -0.51 4.01 3.94 3iy7A1 THR 67 H -0.12 0.26 0.44 -0.55 8.28 8.32 3iy7A1 THR 67 HA 0.06 0.19 0.88 -0.75 4.39 4.76 3iy7A1 THR 67 HB 0.01 -0.13 0.21 -0.04 4.32 4.36 3iy7A1 THR 67 HG23 -0.00 0.03 -0.37 -0.04 1.22 0.84 3iy7A1 ASP 68 H -0.30 0.46 0.23 -0.55 8.40 8.25 3iy7A1 ASP 68 HA -0.01 0.55 1.34 -0.75 4.63 5.76 3iy7A1 ASP 68 HB2 -0.11 -0.06 0.20 -0.04 2.71 2.70 3iy7A1 ASP 68 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 3iy7A1 TYR 69 H 0.21 0.61 0.43 -0.55 8.29 8.99 3iy7A1 TYR 69 HA 0.11 0.16 1.16 -0.75 4.56 5.24 3iy7A1 TYR 69 HB2 0.14 -0.08 -0.01 -0.04 3.06 3.07 3iy7A1 TYR 69 HB3 0.27 0.13 0.05 -0.04 2.98 3.39 3iy7A1 TYR 69 HD2 -0.00 0.10 -0.34 -0.04 7.15 6.87 3iy7A1 TYR 69 HE2 -0.07 0.05 -0.36 -0.04 6.85 6.43 3iy7A1 THR 70 H 0.26 0.65 0.35 -0.55 8.28 8.99 3iy7A1 THR 70 HA 0.14 0.30 1.16 -0.75 4.39 5.24 3iy7A1 THR 70 HB 0.02 -0.06 -0.04 -0.04 4.32 4.19 3iy7A1 THR 70 HG23 -0.08 -0.00 -0.25 -0.04 1.22 0.84 3iy7A1 LEU 71 H -0.55 0.78 0.42 -0.55 8.37 8.47 3iy7A1 LEU 71 HA -0.58 0.27 1.04 -0.75 4.35 4.32 3iy7A1 LEU 71 HB2 -2.62 -0.04 0.01 -0.04 1.64 -1.05 3iy7A1 LEU 71 HB3 -1.12 -0.03 0.15 -0.04 1.64 0.60 3iy7A1 LEU 71 HG -0.35 0.02 -0.36 -0.04 1.64 0.91 3iy7A1 LEU 71 HD13 -0.21 0.04 -0.05 -0.04 0.93 0.66 3iy7A1 LEU 71 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.53 3iy7A1 THR 72 H -0.21 0.62 0.35 -0.55 8.28 8.50 3iy7A1 THR 72 HA -0.19 0.34 1.09 -0.75 4.39 4.88 3iy7A1 THR 72 HB -0.12 -0.04 -0.14 -0.04 4.32 3.98 3iy7A1 THR 72 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.06 3iy7A1 ILE 73 H -0.20 0.53 0.25 -0.55 8.25 8.29 3iy7A1 ILE 73 HA -0.39 0.44 0.92 -0.75 4.18 4.40 3iy7A1 ILE 73 HB -0.24 -0.07 0.07 -0.04 1.89 1.62 3iy7A1 ILE 73 HG12 -0.47 0.02 -0.19 -0.04 1.49 0.81 3iy7A1 ILE 73 HG13 -0.27 -0.07 -0.39 -0.04 1.21 0.44 3iy7A1 ILE 73 HG23 -0.48 -0.01 -0.22 -0.04 0.93 0.18 3iy7A1 ILE 73 HD13 -0.25 -0.00 -0.15 -0.04 0.88 0.44 3iy7A1 SER 74 H -0.19 0.50 0.22 -0.55 8.46 8.44 3iy7A1 SER 74 HA -0.10 0.04 0.56 -0.75 4.49 4.24 3iy7A1 SER 74 HB2 -0.07 -0.01 -0.01 -0.04 3.95 3.82 3iy7A1 SER 74 HB3 -0.08 0.00 0.06 -0.04 3.93 3.87 3iy7A1 SER 75 H -0.14 0.09 -0.04 -0.55 8.46 7.82 3iy7A1 SER 75 HA -0.07 0.49 0.73 -0.75 4.49 4.89 3iy7A1 SER 75 HB2 -0.06 -0.11 0.09 -0.04 3.95 3.83 3iy7A1 SER 75 HB3 -0.05 0.03 0.05 -0.04 3.93 3.92 3iy7A1 LEU 76 H -0.07 0.58 -0.13 -0.55 8.37 8.21 3iy7A1 LEU 76 HA -0.10 0.02 0.47 -0.75 4.35 3.98 3iy7A1 LEU 76 HB2 -0.08 0.08 -0.14 -0.04 1.64 1.46 3iy7A1 LEU 76 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 3iy7A1 LEU 76 HG -0.01 0.01 -0.43 -0.04 1.64 1.17 3iy7A1 LEU 76 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 3iy7A1 LEU 76 HD23 -0.02 0.00 -0.35 -0.04 0.89 0.48 3iy7A1 GLN 77 H -0.02 0.13 0.17 -0.55 8.47 8.20 3iy7A1 GLN 77 HA -0.00 0.20 0.84 -0.75 4.36 4.65 3iy7A1 GLN 77 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 3iy7A1 GLN 77 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 3iy7A1 GLN 77 HG2 -0.03 0.13 -0.19 -0.04 2.40 2.28 3iy7A1 GLN 77 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.33 3iy7A1 GLN 77 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 3iy7A1 GLN 77 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 3iy7A1 PRO 78 HA 0.02 0.10 0.32 -0.51 4.44 4.38 3iy7A1 PRO 78 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 3iy7A1 PRO 78 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 3iy7A1 PRO 78 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 3iy7A1 PRO 78 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 3iy7A1 PRO 78 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 3iy7A1 PRO 78 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3iy7A1 GLU 79 H 0.04 0.09 -0.11 -0.55 8.60 8.08 3iy7A1 GLU 79 HA 0.04 0.11 0.33 -0.75 4.29 4.02 3iy7A1 GLU 79 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 3iy7A1 GLU 79 HB3 0.04 0.00 0.09 -0.04 1.99 2.08 3iy7A1 GLU 79 HG2 0.06 -0.13 -0.03 -0.04 2.34 2.20 3iy7A1 GLU 79 HG3 0.09 0.04 -0.08 -0.04 2.34 2.35 3iy7A1 ASP 80 H 0.09 0.25 -0.64 -0.55 8.40 7.55 3iy7A1 ASP 80 HA 0.20 0.10 0.29 -0.75 4.63 4.46 3iy7A1 ASP 80 HB2 0.11 0.11 -0.02 -0.04 2.71 2.86 3iy7A1 ASP 80 HB3 0.30 -0.01 0.05 -0.04 2.70 3.00 3iy7A1 VAL 81 H 0.08 0.26 -0.35 -0.55 8.24 7.67 3iy7A1 VAL 81 HA 0.13 0.11 0.61 -0.75 4.13 4.23 3iy7A1 VAL 81 HB 0.06 0.10 0.18 -0.04 2.12 2.42 3iy7A1 VAL 81 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 3iy7A1 VAL 81 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 3iy7A1 ALA 82 H 0.12 0.42 0.40 -0.55 8.40 8.79 3iy7A1 ALA 82 HA 0.03 -0.03 0.29 -0.75 4.34 3.88 3iy7A1 ALA 82 HB3 -0.03 0.17 0.25 -0.04 1.41 1.76 3iy7A1 THR 83 H -0.00 0.51 0.20 -0.55 8.28 8.44 3iy7A1 THR 83 HA 0.05 0.22 0.96 -0.75 4.39 4.87 3iy7A1 THR 83 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 3iy7A1 THR 83 HG23 0.19 0.01 0.07 -0.04 1.22 1.45 3iy7A1 TYR 84 H 0.22 0.53 0.31 -0.55 8.29 8.81 3iy7A1 TYR 84 HA 0.18 0.35 0.96 -0.75 4.56 5.30 3iy7A1 TYR 84 HB2 0.09 0.01 0.10 -0.04 3.06 3.22 3iy7A1 TYR 84 HB3 0.25 -0.03 -0.01 -0.04 2.98 3.14 3iy7A1 TYR 84 HD2 0.09 0.04 -0.07 -0.04 7.15 7.17 3iy7A1 TYR 84 HE2 0.16 0.03 -0.11 -0.04 6.85 6.89 3iy7A1 TYR 85 H 0.51 0.54 0.33 -0.55 8.29 9.13 3iy7A1 TYR 85 HA 0.27 0.08 0.81 -0.75 4.56 4.98 3iy7A1 TYR 85 HB2 0.34 -0.09 -0.00 -0.04 3.06 3.27 3iy7A1 TYR 85 HB3 0.38 0.08 -0.04 -0.04 2.98 3.36 3iy7A1 TYR 85 HD2 0.10 0.14 -0.18 -0.04 7.15 7.18 3iy7A1 TYR 85 HE2 -0.00 0.05 -0.14 -0.04 6.85 6.71 3iy7A1 CYS 86 H 0.20 0.06 0.16 -0.55 8.50 8.37 3iy7A1 CYS 86 HA -0.56 0.30 0.98 -0.75 4.58 4.55 3iy7A1 CYS 86 HB2 -1.04 0.07 0.03 -0.04 2.97 1.98 3iy7A1 CYS 86 HB3 -1.23 0.02 -0.04 -0.04 2.97 1.68 3iy7A1 TYR 87 H -0.24 0.67 0.28 -0.55 8.29 8.45 3iy7A1 TYR 87 HA -0.28 0.29 0.79 -0.75 4.56 4.61 3iy7A1 TYR 87 HB2 -0.16 0.04 -0.21 -0.04 3.06 2.69 3iy7A1 TYR 87 HB3 0.04 -0.11 -0.03 -0.04 2.98 2.83 3iy7A1 TYR 87 HD2 -1.03 -0.04 -0.27 -0.04 7.15 5.77 3iy7A1 TYR 87 HE2 -0.47 0.06 -0.28 -0.04 6.85 6.12 3iy7A1 GLN 88 H -0.63 0.69 0.26 -0.55 8.47 8.24 3iy7A1 GLN 88 HA -0.39 0.21 1.07 -0.75 4.36 4.49 3iy7A1 GLN 88 HB2 -0.26 0.05 -0.10 -0.04 2.15 1.80 3iy7A1 GLN 88 HB3 -0.25 0.01 0.15 -0.04 2.02 1.89 3iy7A1 GLN 88 HG2 -0.22 -0.31 -0.21 -0.04 2.40 1.62 3iy7A1 GLN 88 HG3 -0.27 0.11 0.03 -0.04 2.39 2.22 3iy7A1 GLN 88 HE21 -0.02 0.42 0.17 -0.04 6.97 7.50 3iy7A1 GLN 88 HE22 -0.10 -0.11 -0.13 -0.04 7.69 7.31 3iy7A1 TYR 89 H -0.60 0.55 0.21 -0.55 8.29 7.90 3iy7A1 TYR 89 HA -0.36 0.04 0.87 -0.75 4.56 4.36 3iy7A1 TYR 89 HB2 -0.52 0.08 0.06 -0.04 3.06 2.64 3iy7A1 TYR 89 HB3 -0.62 0.01 -0.24 -0.04 2.98 2.09 3iy7A1 TYR 89 HD2 -0.14 0.03 -0.19 -0.04 7.15 6.81 3iy7A1 TYR 89 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.64 3iy7A1 ASN 90 H -0.27 0.11 0.10 -0.55 8.53 7.93 3iy7A1 ASN 90 HA -0.10 0.14 0.68 -0.75 4.76 4.72 3iy7A1 ASN 90 HB2 -0.17 0.08 0.24 -0.04 2.88 3.00 3iy7A1 ASN 90 HB3 -0.09 -0.06 0.19 -0.04 2.79 2.79 3iy7A1 ASN 90 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3iy7A1 ASN 90 HD22 -0.01 0.04 0.14 -0.04 7.74 7.86 3iy7A1 SER 91 H -0.06 -0.05 -0.02 -0.55 8.46 7.79 3iy7A1 SER 91 HA -0.01 0.23 0.72 -0.75 4.49 4.68 3iy7A1 SER 91 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 3iy7A1 SER 91 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 3iy7A1 GLY 92 H 0.01 -0.13 0.02 -0.55 8.43 7.79 3iy7A1 GLY 92 HA2 0.07 0.22 0.74 -0.51 4.01 4.54 3iy7A1 GLY 92 HA3 0.02 0.04 0.07 -0.51 4.01 3.62 3iy7A1 HIS 93 H -0.04 0.10 0.29 -0.55 8.41 8.22 3iy7A1 HIS 93 HA -0.37 -0.01 0.27 -0.75 4.63 3.77 3iy7A1 HIS 93 HB2 0.02 0.30 -0.22 -0.04 3.26 3.32 3iy7A1 HIS 93 HB3 0.13 -0.03 0.06 -0.04 3.20 3.31 3iy7A1 HIS 93 HD2 0.10 -0.01 -0.07 -0.04 6.97 6.95 3iy7A1 HIS 93 HE1 0.07 0.09 -0.08 -0.04 7.75 7.79 3iy7A1 THR 94 H -0.36 0.32 0.31 -0.55 8.28 8.00 3iy7A1 THR 94 HA 0.06 0.28 1.11 -0.75 4.39 5.08 3iy7A1 THR 94 HB 0.04 0.06 0.03 -0.04 4.32 4.41 3iy7A1 THR 94 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 3iy7A1 PHE 95 H 0.27 0.19 0.18 -0.55 8.34 8.42 3iy7A1 PHE 95 HA 0.17 0.20 0.88 -0.75 4.62 5.11 3iy7A1 PHE 95 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 3iy7A1 PHE 95 HB3 0.15 0.18 0.01 -0.04 3.06 3.36 3iy7A1 PHE 95 HD2 0.12 0.04 -0.07 -0.04 7.28 7.32 3iy7A1 PHE 95 HE2 -0.29 -0.01 -0.14 -0.04 7.38 6.90 3iy7A1 PHE 95 HZ -0.61 -0.01 -0.12 -0.04 7.32 6.53 3iy7A1 GLY 96 H 0.31 0.50 0.30 -0.55 8.43 8.99 3iy7A1 GLY 96 HA2 0.13 0.16 0.56 -0.51 4.01 4.36 3iy7A1 GLY 96 HA3 0.15 -0.08 0.28 -0.51 4.01 3.85 3iy7A1 ALA 97 H 0.12 0.08 0.16 -0.55 8.40 8.21 3iy7A1 ALA 97 HA 0.15 0.07 0.32 -0.75 4.34 4.13 3iy7A1 ALA 97 HB3 0.07 0.01 0.17 -0.04 1.41 1.63 3iy7A1 GLY 98 H 0.07 -0.14 -0.34 -0.55 8.43 7.48 3iy7A1 GLY 98 HA2 -0.34 0.29 0.46 -0.51 4.01 3.91 3iy7A1 GLY 98 HA3 -0.33 0.15 0.75 -0.51 4.01 4.08 3iy7A1 THR 99 H -0.06 0.39 0.23 -0.55 8.28 8.29 3iy7A1 THR 99 HA 0.02 0.38 0.93 -0.75 4.39 4.98 3iy7A1 THR 99 HB 0.10 -0.16 0.11 -0.04 4.32 4.32 3iy7A1 THR 99 HG23 0.01 -0.01 -0.37 -0.04 1.22 0.81 3iy7A1 LYS 100 H 0.02 0.57 0.29 -0.55 8.42 8.75 3iy7A1 LYS 100 HA 0.07 0.14 0.85 -0.75 4.32 4.63 3iy7A1 LYS 100 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 3iy7A1 LYS 100 HB3 0.02 -0.02 0.21 -0.04 1.79 1.96 3iy7A1 LYS 100 HG2 0.04 -0.04 -0.42 -0.04 1.46 0.99 3iy7A1 LYS 100 HG3 0.04 0.03 -0.12 -0.04 1.46 1.37 3iy7A1 LYS 100 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3iy7A1 LYS 100 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.57 3iy7A1 LYS 100 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 3iy7A1 LYS 100 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3iy7A1 LEU 101 H 0.15 0.67 0.43 -0.55 8.37 9.07 3iy7A1 LEU 101 HA 0.04 0.22 0.85 -0.75 4.35 4.70 3iy7A1 LEU 101 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 3iy7A1 LEU 101 HB3 0.27 0.06 0.27 -0.04 1.64 2.19 3iy7A1 LEU 101 HG 0.11 -0.07 -0.25 -0.04 1.64 1.39 3iy7A1 LEU 101 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 3iy7A1 LEU 101 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3iy7A1 GLU 102 H 0.02 0.49 0.22 -0.55 8.60 8.79 3iy7A1 GLU 102 HA 0.04 0.15 0.98 -0.75 4.29 4.70 3iy7A1 GLU 102 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 3iy7A1 GLU 102 HB3 0.02 -0.00 -0.13 -0.04 1.99 1.85 3iy7A1 GLU 102 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.20 3iy7A1 GLU 102 HG3 0.01 -0.05 -0.13 -0.04 2.34 2.12 3iy7A1 LEU 103 H 0.02 0.13 0.12 -0.55 8.37 8.11 3iy7A1 LEU 103 HA 0.01 0.19 0.55 -0.75 4.35 4.35 3iy7A1 LEU 103 HB2 0.02 -0.03 0.21 -0.04 1.64 1.79 3iy7A1 LEU 103 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.61 3iy7A1 LEU 103 HG 0.02 0.01 -0.11 -0.04 1.64 1.53 3iy7A1 LEU 103 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 3iy7A1 LEU 103 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 3iy7A1 LYS 104 H 0.00 0.86 0.38 -0.55 8.42 9.11 3iy7A1 LYS 104 HA 0.00 0.02 0.57 -0.75 4.32 4.16 3iy7A1 LYS 104 HB2 -0.00 -0.00 -0.15 -0.04 1.87 1.67 3iy7A1 LYS 104 HB3 -0.00 -0.09 -0.04 -0.04 1.79 1.61 3iy7A1 LYS 104 HG2 -0.00 0.01 -0.10 -0.04 1.46 1.32 3iy7A1 LYS 104 HG3 -0.00 0.01 0.02 -0.04 1.46 1.46 3iy7A1 LYS 104 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 3iy7A1 LYS 104 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 3iy7A1 LYS 104 HE2 -0.01 0.05 -0.13 -0.04 2.99 2.86 3iy7A1 LYS 104 HE3 -0.01 -0.07 -0.34 -0.04 2.99 2.53 3iy7A1 ARG 105 H 0.00 0.19 0.22 -0.55 8.46 8.31 3iy7A1 ARG 105 HA 0.00 0.11 0.74 -0.75 4.34 4.44 3iy7A1 ARG 105 HB2 0.01 0.03 -0.19 -0.04 1.90 1.70 3iy7A1 ARG 105 HB3 0.00 0.03 0.03 -0.04 1.80 1.83 3iy7A1 ARG 105 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 3iy7A1 ARG 105 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3iy7A1 ARG 105 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3iy7A1 ARG 105 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3iy7A1 ALA 106 H 0.00 0.11 0.05 -0.55 8.40 8.02 3iy7A1 ALA 106 HA 0.00 0.20 0.59 -0.75 4.34 4.38 3iy7A1 ALA 106 HB3 0.00 0.02 0.08 -0.04 1.41 1.47