============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 10 1.000 58.483 -59.526 126.127 -99.200 -91.000 HIS 35 0.900 52.605 -41.827 109.767 -99.200 -91.000 TRP 36 1.040 54.861 -50.428 110.937 -99.200 -91.000 TRP6 36 1.020 55.011 -51.943 112.722 -99.200 -91.000 TYR 37 0.840 56.281 -42.914 114.706 -99.200 -91.000 TRP 48 1.040 62.808 -48.279 111.068 -99.200 -91.000 TRP6 48 1.020 64.809 -47.144 111.646 -99.200 -91.000 TYR 50 0.840 57.871 -41.233 104.864 -99.200 -91.000 PHE 63 1.000 64.812 -52.375 109.344 -99.200 -91.000 TYR 72 0.840 47.755 -51.486 108.183 -99.200 -91.000 TYR 87 0.840 61.985 -52.443 115.291 -99.200 -91.000 TYR 88 0.840 56.700 -48.728 121.457 -99.200 -91.000 TRP 92 1.040 50.314 -40.429 112.697 -99.200 -91.000 TRP6 92 1.020 50.728 -38.974 114.507 -99.200 -91.000 TYR 95 0.840 42.555 -35.149 115.798 -99.200 -91.000 TYR 97 0.840 46.183 -38.393 115.097 -99.200 -91.000 PHE 99 1.000 51.719 -43.448 119.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy5A1 ASP 1 HA -0.01 -0.07 0.23 -0.75 4.63 4.03 3iy5A1 ASP 1 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.68 3iy5A1 ASP 1 HB3 -0.01 -0.02 -0.17 -0.04 2.70 2.46 3iy5A1 ILE 2 H -0.02 0.20 0.11 -0.55 8.25 7.99 3iy5A1 ILE 2 HA -0.02 0.10 0.77 -0.75 4.18 4.28 3iy5A1 ILE 2 HB -0.04 0.01 0.09 -0.04 1.89 1.91 3iy5A1 ILE 2 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 3iy5A1 ILE 2 HG13 -0.02 -0.08 -0.08 -0.04 1.21 0.98 3iy5A1 ILE 2 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.81 3iy5A1 ILE 2 HD13 -0.01 0.13 -0.14 -0.04 0.88 0.81 3iy5A1 GLN 3 H -0.02 0.09 0.16 -0.55 8.47 8.16 3iy5A1 GLN 3 HA -0.03 0.24 0.84 -0.75 4.36 4.65 3iy5A1 GLN 3 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 3iy5A1 GLN 3 HB3 -0.01 0.08 -0.17 -0.04 2.02 1.88 3iy5A1 GLN 3 HG2 -0.01 0.04 -0.14 -0.04 2.40 2.25 3iy5A1 GLN 3 HG3 -0.01 0.00 -0.45 -0.04 2.39 1.89 3iy5A1 GLN 3 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 3iy5A1 GLN 3 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 3iy5A1 LEU 4 H -0.05 0.25 0.13 -0.55 8.37 8.16 3iy5A1 LEU 4 HA -0.05 0.44 0.80 -0.75 4.35 4.78 3iy5A1 LEU 4 HB2 -0.10 0.02 -0.16 -0.04 1.64 1.36 3iy5A1 LEU 4 HB3 -0.12 -0.08 -0.12 -0.04 1.64 1.28 3iy5A1 LEU 4 HG -0.16 0.01 -0.25 -0.04 1.64 1.19 3iy5A1 LEU 4 HD13 -0.19 0.01 -0.23 -0.04 0.93 0.47 3iy5A1 LEU 4 HD23 -0.30 0.00 -0.25 -0.04 0.89 0.29 3iy5A1 THR 5 H -0.01 0.42 0.25 -0.55 8.28 8.39 3iy5A1 THR 5 HA -0.01 0.09 0.67 -0.75 4.39 4.39 3iy5A1 THR 5 HB -0.00 -0.00 -0.00 -0.04 4.32 4.28 3iy5A1 THR 5 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.05 3iy5A1 GLN 6 H -0.00 0.11 0.11 -0.55 8.47 8.14 3iy5A1 GLN 6 HA 0.05 0.24 1.12 -0.75 4.36 5.02 3iy5A1 GLN 6 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.05 3iy5A1 GLN 6 HB3 0.08 0.20 -0.10 -0.04 2.02 2.16 3iy5A1 GLN 6 HG2 0.06 0.26 0.02 -0.04 2.40 2.70 3iy5A1 GLN 6 HG3 -0.01 -0.24 -0.20 -0.04 2.39 1.91 3iy5A1 GLN 6 HE21 0.34 0.04 -0.11 -0.04 6.97 7.20 3iy5A1 GLN 6 HE22 0.24 0.20 -0.08 -0.04 7.69 8.02 3iy5A1 SER 7 H 0.06 0.27 0.10 -0.55 8.46 8.35 3iy5A1 SER 7 HA 0.01 0.05 0.74 -0.75 4.49 4.53 3iy5A1 SER 7 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 3iy5A1 SER 7 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3iy5A1 PRO 8 HA -0.02 0.11 0.49 -0.51 4.44 4.51 3iy5A1 PRO 8 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 3iy5A1 PRO 8 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3iy5A1 PRO 8 HG2 0.02 0.08 -0.17 -0.04 2.03 1.92 3iy5A1 PRO 8 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3iy5A1 PRO 8 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 3iy5A1 PRO 8 HD3 0.02 0.22 0.38 -0.04 3.65 4.23 3iy5A1 ALA 9 H -0.11 0.06 0.18 -0.55 8.40 7.98 3iy5A1 ALA 9 HA -0.29 0.16 0.41 -0.75 4.34 3.87 3iy5A1 ALA 9 HB3 -0.66 -0.00 0.13 -0.04 1.41 0.83 3iy5A1 PHE 10 H -0.01 0.10 0.16 -0.55 8.34 8.04 3iy5A1 PHE 10 HA 0.01 0.42 1.07 -0.75 4.62 5.36 3iy5A1 PHE 10 HB2 0.01 -0.05 0.01 -0.04 3.15 3.08 3iy5A1 PHE 10 HB3 0.01 0.09 0.13 -0.04 3.06 3.24 3iy5A1 PHE 10 HD2 0.00 0.02 0.04 -0.04 7.28 7.30 3iy5A1 PHE 10 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 3iy5A1 PHE 10 HZ 0.01 -0.00 0.00 -0.04 7.32 7.28 3iy5A1 MET 11 H 0.14 0.47 0.28 -0.55 8.47 8.82 3iy5A1 MET 11 HA 0.07 0.18 0.89 -0.75 4.52 4.91 3iy5A1 MET 11 HB2 0.06 0.07 -0.03 -0.04 2.15 2.20 3iy5A1 MET 11 HB3 0.03 -0.07 -0.01 -0.04 2.03 1.93 3iy5A1 MET 11 HG2 0.03 0.05 -0.31 -0.04 2.63 2.36 3iy5A1 MET 11 HG3 0.01 -0.03 -0.13 -0.04 2.56 2.37 3iy5A1 MET 11 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3iy5A1 ALA 12 H 0.03 0.28 0.08 -0.55 8.40 8.24 3iy5A1 ALA 12 HA 0.03 0.17 0.54 -0.75 4.34 4.33 3iy5A1 ALA 12 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 3iy5A1 ALA 13 H 0.01 0.46 0.24 -0.55 8.40 8.56 3iy5A1 ALA 13 HA -0.00 0.17 1.01 -0.75 4.34 4.77 3iy5A1 ALA 13 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 3iy5A1 SER 14 H -0.01 0.14 0.12 -0.55 8.46 8.16 3iy5A1 SER 14 HA -0.00 0.15 0.54 -0.75 4.49 4.43 3iy5A1 SER 14 HB2 -0.01 0.16 0.00 -0.04 3.95 4.07 3iy5A1 SER 14 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 3iy5A1 PRO 15 HA -0.01 0.01 0.39 -0.51 4.44 4.33 3iy5A1 PRO 15 HB2 -0.00 0.01 0.12 -0.04 2.28 2.37 3iy5A1 PRO 15 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 3iy5A1 PRO 15 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3iy5A1 PRO 15 HG3 0.01 -0.03 -0.06 -0.04 2.03 1.90 3iy5A1 PRO 15 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 3iy5A1 PRO 15 HD3 0.00 0.27 0.14 -0.04 3.65 4.02 3iy5A1 GLY 16 H -0.02 0.54 0.24 -0.55 8.43 8.64 3iy5A1 GLY 16 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 3iy5A1 GLY 16 HA3 -0.02 0.11 0.56 -0.51 4.01 4.15 3iy5A1 GLU 17 H -0.03 0.23 0.05 -0.55 8.60 8.30 3iy5A1 GLU 17 HA -0.03 0.14 0.55 -0.75 4.29 4.19 3iy5A1 GLU 17 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 3iy5A1 GLU 17 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 3iy5A1 GLU 17 HG2 -0.03 -0.07 0.14 -0.04 2.34 2.34 3iy5A1 GLU 17 HG3 -0.02 0.05 0.12 -0.04 2.34 2.45 3iy5A1 LYS 18 H -0.04 0.12 0.19 -0.55 8.42 8.13 3iy5A1 LYS 18 HA -0.08 0.58 1.06 -0.75 4.32 5.12 3iy5A1 LYS 18 HB2 -0.05 0.13 0.13 -0.04 1.87 2.04 3iy5A1 LYS 18 HB3 -0.04 -0.13 0.20 -0.04 1.79 1.78 3iy5A1 LYS 18 HG2 -0.06 -0.07 -0.36 -0.04 1.46 0.94 3iy5A1 LYS 18 HG3 -0.07 0.09 -0.11 -0.04 1.46 1.33 3iy5A1 LYS 18 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 3iy5A1 LYS 18 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3iy5A1 LYS 18 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3iy5A1 LYS 18 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.81 3iy5A1 VAL 19 H -0.11 0.27 0.17 -0.55 8.24 8.02 3iy5A1 VAL 19 HA -0.06 0.19 0.87 -0.75 4.13 4.38 3iy5A1 VAL 19 HB -0.14 -0.05 0.07 -0.04 2.12 1.97 3iy5A1 VAL 19 HG13 -0.10 0.00 -0.18 -0.04 0.97 0.65 3iy5A1 VAL 19 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 3iy5A1 THR 20 H -0.05 0.20 0.09 -0.55 8.28 7.97 3iy5A1 THR 20 HA -0.11 0.45 0.78 -0.75 4.39 4.75 3iy5A1 THR 20 HB -0.06 0.05 0.08 -0.04 4.32 4.35 3iy5A1 THR 20 HG23 -0.04 -0.00 -0.28 -0.04 1.22 0.85 3iy5A1 ILE 21 H -0.13 0.33 0.19 -0.55 8.25 8.09 3iy5A1 ILE 21 HA 0.03 0.22 0.97 -0.75 4.18 4.65 3iy5A1 ILE 21 HB 0.14 0.09 -0.03 -0.04 1.89 2.05 3iy5A1 ILE 21 HG12 -0.25 -0.02 0.08 -0.04 1.49 1.27 3iy5A1 ILE 21 HG13 -0.23 -0.04 0.13 -0.04 1.21 1.04 3iy5A1 ILE 21 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3iy5A1 ILE 21 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.53 3iy5A1 THR 22 H 0.10 0.48 0.30 -0.55 8.28 8.61 3iy5A1 THR 22 HA 0.22 0.10 0.83 -0.75 4.39 4.78 3iy5A1 THR 22 HB 0.11 -0.00 0.10 -0.04 4.32 4.49 3iy5A1 THR 22 HG23 0.06 0.01 -0.08 -0.04 1.22 1.16 3iy5A1 CYS 23 H 0.26 0.75 0.48 -0.55 8.50 9.45 3iy5A1 CYS 23 HA 0.07 0.10 0.60 -0.75 4.58 4.60 3iy5A1 CYS 23 HB2 -0.13 0.03 -0.11 -0.04 2.97 2.72 3iy5A1 CYS 23 HB3 0.10 0.07 -0.05 -0.04 2.97 3.05 3iy5A1 SER 24 H -0.00 0.10 0.21 -0.55 8.46 8.23 3iy5A1 SER 24 HA 0.15 0.36 1.13 -0.75 4.49 5.36 3iy5A1 SER 24 HB2 0.06 0.07 -0.05 -0.04 3.95 3.99 3iy5A1 SER 24 HB3 0.09 -0.02 -0.19 -0.04 3.93 3.77 3iy5A1 VAL 25 H 0.09 0.32 0.30 -0.55 8.24 8.39 3iy5A1 VAL 25 HA -0.03 0.15 0.40 -0.75 4.13 3.90 3iy5A1 VAL 25 HB 0.03 0.05 0.01 -0.04 2.12 2.17 3iy5A1 VAL 25 HG13 -0.04 -0.12 0.10 -0.04 0.97 0.87 3iy5A1 VAL 25 HG23 -0.04 0.00 0.01 -0.04 0.95 0.89 3iy5A1 SER 26 H -0.01 0.02 0.25 -0.55 8.46 8.17 3iy5A1 SER 26 HA 0.01 0.18 0.85 -0.75 4.49 4.76 3iy5A1 SER 26 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 3iy5A1 SER 26 HB3 -0.01 0.07 0.20 -0.04 3.93 4.15 3iy5A1 SER 27 H 0.00 0.09 0.13 -0.55 8.46 8.13 3iy5A1 SER 27 HA 0.01 0.19 0.81 -0.75 4.49 4.75 3iy5A1 SER 27 HB2 0.01 -0.02 -0.09 -0.04 3.95 3.81 3iy5A1 SER 27 HB3 0.01 0.03 -0.03 -0.04 3.93 3.91 3iy5A1 SER 28 H 0.03 0.13 0.04 -0.55 8.46 8.12 3iy5A1 SER 28 HA 0.06 0.05 0.10 -0.75 4.49 3.95 3iy5A1 SER 28 HB2 0.03 -0.00 0.17 -0.04 3.95 4.10 3iy5A1 SER 28 HB3 0.04 0.01 0.02 -0.04 3.93 3.96 3iy5A1 ILE 29 H 0.07 0.12 0.22 -0.55 8.25 8.11 3iy5A1 ILE 29 HA 0.04 0.17 0.82 -0.75 4.18 4.46 3iy5A1 ILE 29 HB 0.01 -0.10 0.13 -0.04 1.89 1.90 3iy5A1 ILE 29 HG12 -0.09 -0.03 -0.06 -0.04 1.49 1.28 3iy5A1 ILE 29 HG13 0.03 0.01 -0.26 -0.04 1.21 0.95 3iy5A1 ILE 29 HG23 -0.00 0.05 -0.03 -0.04 0.93 0.90 3iy5A1 ILE 29 HD13 -0.09 0.03 -0.22 -0.04 0.88 0.55 3iy5A1 SER 30 H 0.06 0.17 0.04 -0.55 8.46 8.18 3iy5A1 SER 30 HA 0.12 0.16 0.86 -0.75 4.49 4.89 3iy5A1 SER 30 HB2 0.07 -0.01 -0.01 -0.04 3.95 3.96 3iy5A1 SER 30 HB3 0.06 0.06 -0.08 -0.04 3.93 3.94 3iy5A1 SER 31 H 0.18 0.14 0.11 -0.55 8.46 8.34 3iy5A1 SER 31 HA 0.71 0.08 0.23 -0.75 4.49 4.77 3iy5A1 SER 31 HB2 0.12 -0.10 0.15 -0.04 3.95 4.08 3iy5A1 SER 31 HB3 0.17 0.01 0.02 -0.04 3.93 4.09 3iy5A1 SER 32 H 0.12 0.06 -0.31 -0.55 8.46 7.78 3iy5A1 SER 32 HA 0.14 -0.02 0.10 -0.75 4.49 3.95 3iy5A1 SER 32 HB2 0.08 0.04 0.09 -0.04 3.95 4.12 3iy5A1 SER 32 HB3 0.09 0.03 0.16 -0.04 3.93 4.17 3iy5A1 ASN 33 H 0.09 0.69 0.14 -0.55 8.53 8.90 3iy5A1 ASN 33 HA 0.11 0.06 0.29 -0.75 4.76 4.47 3iy5A1 ASN 33 HB2 0.05 -0.03 -0.24 -0.04 2.88 2.62 3iy5A1 ASN 33 HB3 0.01 -0.19 0.06 -0.04 2.79 2.63 3iy5A1 ASN 33 HD21 0.05 -0.07 0.10 -0.04 7.03 7.07 3iy5A1 ASN 33 HD22 0.08 0.83 0.41 -0.04 7.74 9.02 3iy5A1 LEU 34 H 0.10 0.35 0.19 -0.55 8.37 8.47 3iy5A1 LEU 34 HA -0.24 0.26 0.89 -0.75 4.35 4.51 3iy5A1 LEU 34 HB2 -0.44 -0.05 -0.02 -0.04 1.64 1.09 3iy5A1 LEU 34 HB3 -0.12 0.06 0.22 -0.04 1.64 1.75 3iy5A1 LEU 34 HG -1.81 -0.06 -0.13 -0.04 1.64 -0.40 3iy5A1 LEU 34 HD13 -0.35 0.02 -0.18 -0.04 0.93 0.37 3iy5A1 LEU 34 HD23 -0.55 -0.01 -0.13 -0.04 0.89 0.16 3iy5A1 HIS 35 H -0.03 0.44 0.27 -0.55 8.41 8.54 3iy5A1 HIS 35 HA 0.09 0.28 0.86 -0.75 4.63 5.11 3iy5A1 HIS 35 HB2 0.21 -0.04 0.02 -0.04 3.26 3.41 3iy5A1 HIS 35 HB3 -0.15 0.02 -0.01 -0.04 3.20 3.01 3iy5A1 HIS 35 HD2 0.14 0.06 -0.66 -0.04 6.97 6.46 3iy5A1 HIS 35 HE1 -0.34 0.02 -0.05 -0.04 7.75 7.34 3iy5A1 TRP 36 H 0.18 0.81 0.37 -0.55 7.97 8.79 3iy5A1 TRP 36 HA 0.09 0.19 1.09 -0.75 4.62 5.23 3iy5A1 TRP 36 HB2 0.11 -0.03 0.14 -0.04 3.23 3.40 3iy5A1 TRP 36 HB3 0.20 0.01 -0.12 -0.04 3.23 3.27 3iy5A1 TRP 36 HD1 0.09 0.08 -0.23 -0.04 7.22 7.12 3iy5A1 TRP 36 HE1 0.14 0.03 -0.23 -0.04 10.20 10.10 3iy5A1 TRP 36 HE3 0.20 0.08 -0.23 -0.04 7.59 7.60 3iy5A1 TRP 36 HZ2 0.09 0.06 -0.43 -0.04 7.44 7.12 3iy5A1 TRP 36 HZ3 0.11 -0.06 -0.29 -0.04 7.13 6.85 3iy5A1 TRP 36 HH2 0.05 0.12 -0.37 -0.04 7.19 6.94 3iy5A1 TYR 37 H 0.50 0.81 0.37 -0.55 8.29 9.43 3iy5A1 TYR 37 HA 0.39 -0.01 0.82 -0.75 4.56 5.00 3iy5A1 TYR 37 HB2 0.30 0.04 -0.00 -0.04 3.06 3.35 3iy5A1 TYR 37 HB3 0.22 -0.01 -0.20 -0.04 2.98 2.95 3iy5A1 TYR 37 HD2 0.25 0.04 -0.32 -0.04 7.15 7.07 3iy5A1 TYR 37 HE2 0.22 0.02 -0.16 -0.04 6.85 6.88 3iy5A1 GLN 38 H 0.25 0.70 0.24 -0.55 8.47 9.12 3iy5A1 GLN 38 HA -0.27 0.19 1.04 -0.75 4.36 4.57 3iy5A1 GLN 38 HB2 -1.22 -0.03 -0.04 -0.04 2.15 0.83 3iy5A1 GLN 38 HB3 -0.97 0.04 0.10 -0.04 2.02 1.15 3iy5A1 GLN 38 HG2 -0.94 0.02 -0.16 -0.04 2.40 1.28 3iy5A1 GLN 38 HG3 -1.28 -0.01 -0.09 -0.04 2.39 0.97 3iy5A1 GLN 38 HE21 -0.77 0.02 -0.08 -0.04 6.97 6.10 3iy5A1 GLN 38 HE22 -1.74 0.03 -0.06 -0.04 7.69 5.88 3iy5A1 GLN 39 H -0.22 0.73 0.24 -0.55 8.47 8.67 3iy5A1 GLN 39 HA -0.06 0.15 0.81 -0.75 4.36 4.51 3iy5A1 GLN 39 HB2 0.04 -0.06 -0.16 -0.04 2.15 1.93 3iy5A1 GLN 39 HB3 0.13 0.09 0.05 -0.04 2.02 2.24 3iy5A1 GLN 39 HG2 0.03 -0.07 -0.27 -0.04 2.40 2.05 3iy5A1 GLN 39 HG3 -0.01 0.07 -0.52 -0.04 2.39 1.88 3iy5A1 GLN 39 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3iy5A1 GLN 39 HE22 0.08 -0.03 -0.08 -0.04 7.69 7.63 3iy5A1 LYS 40 H -0.07 0.22 -0.04 -0.55 8.42 7.97 3iy5A1 LYS 40 HA -0.10 0.08 0.79 -0.75 4.32 4.34 3iy5A1 LYS 40 HB2 -0.08 -0.01 0.01 -0.04 1.87 1.75 3iy5A1 LYS 40 HB3 -0.04 0.10 -0.04 -0.04 1.79 1.77 3iy5A1 LYS 40 HG2 -0.05 0.03 -0.10 -0.04 1.46 1.30 3iy5A1 LYS 40 HG3 -0.13 -0.05 -0.18 -0.04 1.46 1.06 3iy5A1 LYS 40 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.52 3iy5A1 LYS 40 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3iy5A1 LYS 40 HE2 -0.01 -0.04 -0.15 -0.04 2.99 2.75 3iy5A1 LYS 40 HE3 -0.05 0.03 -0.22 -0.04 2.99 2.70 3iy5A1 SER 41 H -0.03 0.15 0.09 -0.55 8.46 8.12 3iy5A1 SER 41 HA -0.01 -0.01 0.31 -0.75 4.49 4.03 3iy5A1 SER 41 HB2 -0.00 0.00 0.03 -0.04 3.95 3.95 3iy5A1 SER 41 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 3iy5A1 GLU 42 H -0.00 0.09 0.14 -0.55 8.60 8.28 3iy5A1 GLU 42 HA -0.00 -0.03 0.36 -0.75 4.29 3.86 3iy5A1 GLU 42 HB2 -0.00 0.17 -0.46 -0.04 2.09 1.76 3iy5A1 GLU 42 HB3 0.00 -0.00 0.21 -0.04 1.99 2.15 3iy5A1 GLU 42 HG2 0.00 -0.02 0.08 -0.04 2.34 2.36 3iy5A1 GLU 42 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.23 3iy5A1 THR 43 H -0.01 0.20 -0.31 -0.55 8.28 7.61 3iy5A1 THR 43 HA -0.00 0.12 0.54 -0.75 4.39 4.30 3iy5A1 THR 43 HB 0.01 -0.01 0.03 -0.04 4.32 4.30 3iy5A1 THR 43 HG23 0.01 -0.00 0.12 -0.04 1.22 1.31 3iy5A1 SER 44 H 0.01 0.15 0.11 -0.55 8.46 8.18 3iy5A1 SER 44 HA -0.02 0.16 0.59 -0.75 4.49 4.47 3iy5A1 SER 44 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.91 3iy5A1 SER 44 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 3iy5A1 PRO 45 HA 0.06 -0.01 0.13 -0.51 4.44 4.11 3iy5A1 PRO 45 HB2 -0.10 0.01 0.04 -0.04 2.28 2.19 3iy5A1 PRO 45 HB3 -0.07 -0.01 -0.12 -0.04 2.02 1.78 3iy5A1 PRO 45 HG2 -0.21 0.04 -0.00 -0.04 2.03 1.82 3iy5A1 PRO 45 HG3 -0.11 0.05 -0.02 -0.04 2.03 1.91 3iy5A1 PRO 45 HD2 -0.07 0.09 0.12 -0.04 3.68 3.78 3iy5A1 PRO 45 HD3 -0.06 0.17 0.19 -0.04 3.65 3.90 3iy5A1 LYS 46 H 0.14 0.53 0.17 -0.55 8.42 8.70 3iy5A1 LYS 46 HA 0.22 0.14 0.67 -0.75 4.32 4.59 3iy5A1 LYS 46 HB2 0.10 0.04 0.14 -0.04 1.87 2.11 3iy5A1 LYS 46 HB3 0.10 0.11 0.32 -0.04 1.79 2.28 3iy5A1 LYS 46 HG2 0.60 -0.00 -0.10 -0.04 1.46 1.92 3iy5A1 LYS 46 HG3 0.25 0.01 0.02 -0.04 1.46 1.70 3iy5A1 LYS 46 HD2 0.14 -0.04 -0.02 -0.04 1.69 1.73 3iy5A1 LYS 46 HD3 0.30 -0.01 -0.02 -0.04 1.68 1.90 3iy5A1 LYS 46 HE2 0.10 0.06 0.01 -0.04 2.99 3.12 3iy5A1 LYS 46 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 3iy5A1 PRO 47 HA 0.35 -0.06 0.38 -0.51 4.44 4.60 3iy5A1 PRO 47 HB2 0.18 0.01 0.12 -0.04 2.28 2.55 3iy5A1 PRO 47 HB3 0.18 -0.00 -0.03 -0.04 2.02 2.12 3iy5A1 PRO 47 HG2 0.21 0.02 0.06 -0.04 2.03 2.28 3iy5A1 PRO 47 HG3 0.59 0.02 0.01 -0.04 2.03 2.60 3iy5A1 PRO 47 HD2 0.22 0.09 0.27 -0.04 3.68 4.22 3iy5A1 PRO 47 HD3 0.29 0.45 0.20 -0.04 3.65 4.55 3iy5A1 TRP 48 H 0.35 0.27 0.46 -0.55 7.97 8.51 3iy5A1 TRP 48 HA 0.01 0.13 0.85 -0.75 4.62 4.85 3iy5A1 TRP 48 HB2 0.14 -0.08 0.13 -0.04 3.23 3.39 3iy5A1 TRP 48 HB3 0.08 0.00 0.05 -0.04 3.23 3.32 3iy5A1 TRP 48 HD1 -0.18 -0.01 -0.14 -0.04 7.22 6.84 3iy5A1 TRP 48 HE1 -1.82 -0.04 -0.06 -0.04 10.20 8.25 3iy5A1 TRP 48 HE3 0.03 0.15 -0.32 -0.04 7.59 7.41 3iy5A1 TRP 48 HZ2 -0.35 -0.03 -0.00 -0.04 7.44 7.02 3iy5A1 TRP 48 HZ3 -0.00 0.00 -0.07 -0.04 7.13 7.01 3iy5A1 TRP 48 HH2 -0.04 -0.00 -0.04 -0.04 7.19 7.07 3iy5A1 ILE 49 H 0.29 0.70 0.37 -0.55 8.25 9.06 3iy5A1 ILE 49 HA -0.03 0.21 1.10 -0.75 4.18 4.70 3iy5A1 ILE 49 HB 0.32 -0.10 0.06 -0.04 1.89 2.12 3iy5A1 ILE 49 HG12 -0.12 0.08 -0.14 -0.04 1.49 1.27 3iy5A1 ILE 49 HG13 0.07 -0.15 -0.49 -0.04 1.21 0.61 3iy5A1 ILE 49 HG23 0.07 0.18 -0.32 -0.04 0.93 0.81 3iy5A1 ILE 49 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 3iy5A1 TYR 50 H -0.21 0.44 0.02 -0.55 8.29 7.98 3iy5A1 TYR 50 HA -0.33 0.18 0.96 -0.75 4.56 4.61 3iy5A1 TYR 50 HB2 -0.44 -0.03 0.00 -0.04 3.06 2.55 3iy5A1 TYR 50 HB3 -0.39 0.01 -0.14 -0.04 2.98 2.43 3iy5A1 TYR 50 HD2 -0.12 -0.01 -0.28 -0.04 7.15 6.70 3iy5A1 TYR 50 HE2 -0.08 -0.07 -0.03 -0.04 6.85 6.62 3iy5A1 GLY 51 H 0.11 0.13 0.04 -0.55 8.43 8.16 3iy5A1 GLY 51 HA2 0.13 0.02 0.25 -0.51 4.01 3.91 3iy5A1 GLY 51 HA3 0.04 0.02 0.75 -0.51 4.01 4.30 3iy5A1 THR 52 H 0.10 0.04 0.09 -0.55 8.28 7.96 3iy5A1 THR 52 HA 0.28 0.44 0.93 -0.75 4.39 5.28 3iy5A1 THR 52 HB 0.15 -0.02 -0.08 -0.04 4.32 4.34 3iy5A1 THR 52 HG23 0.39 0.00 -0.09 -0.04 1.22 1.48 3iy5A1 SER 53 H 0.03 -0.17 0.08 -0.55 8.46 7.85 3iy5A1 SER 53 HA 0.01 0.24 0.74 -0.75 4.49 4.72 3iy5A1 SER 53 HB2 -0.02 0.05 0.18 -0.04 3.95 4.12 3iy5A1 SER 53 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.81 3iy5A1 ASN 54 H -0.12 0.18 0.15 -0.55 8.53 8.20 3iy5A1 ASN 54 HA -0.26 0.11 0.91 -0.75 4.76 4.77 3iy5A1 ASN 54 HB2 -0.57 0.47 0.16 -0.04 2.88 2.89 3iy5A1 ASN 54 HB3 -1.10 0.05 0.04 -0.04 2.79 1.74 3iy5A1 ASN 54 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.95 3iy5A1 ASN 54 HD22 -0.08 -0.11 0.11 -0.04 7.74 7.62 3iy5A1 LEU 55 H -0.29 0.13 0.18 -0.55 8.37 7.84 3iy5A1 LEU 55 HA -0.27 0.16 0.81 -0.75 4.35 4.30 3iy5A1 LEU 55 HB2 -0.21 -0.07 0.04 -0.04 1.64 1.36 3iy5A1 LEU 55 HB3 -0.31 0.09 0.06 -0.04 1.64 1.44 3iy5A1 LEU 55 HG -0.14 -0.03 -0.03 -0.04 1.64 1.41 3iy5A1 LEU 55 HD13 -0.12 0.05 -0.06 -0.04 0.93 0.76 3iy5A1 LEU 55 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.55 3iy5A1 ALA 56 H -0.27 0.64 0.28 -0.55 8.40 8.51 3iy5A1 ALA 56 HA 0.38 0.07 0.76 -0.75 4.34 4.80 3iy5A1 ALA 56 HB3 0.07 0.01 -0.04 -0.04 1.41 1.42 3iy5A1 SER 57 H 0.05 0.10 0.10 -0.55 8.46 8.17 3iy5A1 SER 57 HA -0.04 -0.01 0.42 -0.75 4.49 4.10 3iy5A1 SER 57 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 3iy5A1 SER 57 HB3 -0.02 0.03 0.16 -0.04 3.93 4.06 3iy5A1 GLY 58 H -0.11 0.13 0.19 -0.55 8.43 8.09 3iy5A1 GLY 58 HA2 -0.08 -0.07 0.28 -0.51 4.01 3.63 3iy5A1 GLY 58 HA3 -0.10 0.17 0.60 -0.51 4.01 4.16 3iy5A1 VAL 59 H -0.42 0.59 -0.16 -0.55 8.24 7.69 3iy5A1 VAL 59 HA -0.93 0.02 0.33 -0.75 4.13 2.79 3iy5A1 VAL 59 HB -0.57 -0.04 0.16 -0.04 2.12 1.62 3iy5A1 VAL 59 HG13 -0.95 0.04 -0.04 -0.04 0.97 -0.03 3iy5A1 VAL 59 HG23 -1.86 0.06 0.13 -0.04 0.95 -0.77 3iy5A1 PRO 60 HA 0.02 0.05 0.59 -0.51 4.44 4.59 3iy5A1 PRO 60 HB2 0.25 -0.14 0.05 -0.04 2.28 2.40 3iy5A1 PRO 60 HB3 0.13 0.05 0.16 -0.04 2.02 2.32 3iy5A1 PRO 60 HG2 0.60 -0.03 0.09 -0.04 2.03 2.65 3iy5A1 PRO 60 HG3 0.37 0.03 0.07 -0.04 2.03 2.45 3iy5A1 PRO 60 HD2 -0.13 0.05 0.22 -0.04 3.68 3.78 3iy5A1 PRO 60 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 3iy5A1 VAL 61 H 0.02 0.13 0.17 -0.55 8.24 8.01 3iy5A1 VAL 61 HA 0.02 0.26 0.74 -0.75 4.13 4.40 3iy5A1 VAL 61 HB -0.01 0.02 0.24 -0.04 2.12 2.33 3iy5A1 VAL 61 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 3iy5A1 VAL 61 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 3iy5A1 ARG 62 H 0.12 0.08 -0.46 -0.55 8.46 7.65 3iy5A1 ARG 62 HA -0.02 0.16 0.68 -0.75 4.34 4.42 3iy5A1 ARG 62 HB2 -0.07 -0.13 0.14 -0.04 1.90 1.79 3iy5A1 ARG 62 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 3iy5A1 ARG 62 HG2 0.11 -0.01 -0.12 -0.04 1.67 1.61 3iy5A1 ARG 62 HG3 -0.32 -0.01 -0.41 -0.04 1.67 0.89 3iy5A1 ARG 62 HD2 -0.16 0.02 -0.14 -0.04 3.22 2.90 3iy5A1 ARG 62 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 3iy5A1 PHE 63 H 0.24 0.22 -0.21 -0.55 8.34 8.04 3iy5A1 PHE 63 HA -0.03 0.10 0.83 -0.75 4.62 4.76 3iy5A1 PHE 63 HB2 -0.04 0.24 0.08 -0.04 3.15 3.39 3iy5A1 PHE 63 HB3 -0.02 -0.00 -0.11 -0.04 3.06 2.89 3iy5A1 PHE 63 HD2 0.08 0.01 -0.09 -0.04 7.28 7.24 3iy5A1 PHE 63 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.41 3iy5A1 PHE 63 HZ 0.29 -0.02 -0.03 -0.04 7.32 7.52 3iy5A1 SER 64 H 0.03 0.56 0.33 -0.55 8.46 8.83 3iy5A1 SER 64 HA -0.01 0.13 0.83 -0.75 4.49 4.69 3iy5A1 SER 64 HB2 -0.04 0.03 -0.07 -0.04 3.95 3.83 3iy5A1 SER 64 HB3 -0.03 -0.03 -0.17 -0.04 3.93 3.65 3iy5A1 GLY 65 H -0.03 0.24 0.20 -0.55 8.43 8.29 3iy5A1 GLY 65 HA2 -0.07 0.24 1.08 -0.51 4.01 4.75 3iy5A1 GLY 65 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 3iy5A1 SER 66 H 0.10 0.42 0.33 -0.55 8.46 8.76 3iy5A1 SER 66 HA 0.05 0.04 0.51 -0.75 4.49 4.33 3iy5A1 SER 66 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 3iy5A1 SER 66 HB3 0.00 0.13 -0.29 -0.04 3.93 3.73 3iy5A1 GLY 67 H -0.03 0.28 0.24 -0.55 8.43 8.38 3iy5A1 GLY 67 HA2 -0.15 0.11 0.40 -0.51 4.01 3.86 3iy5A1 GLY 67 HA3 -0.38 0.10 0.63 -0.51 4.01 3.86 3iy5A1 SER 68 H -0.38 0.40 -0.01 -0.55 8.46 7.92 3iy5A1 SER 68 HA -0.15 -0.05 0.46 -0.75 4.49 4.00 3iy5A1 SER 68 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.97 3iy5A1 SER 68 HB3 -0.07 0.16 -0.11 -0.04 3.93 3.87 3iy5A1 GLY 69 H -0.00 0.17 0.11 -0.55 8.43 8.17 3iy5A1 GLY 69 HA2 0.03 0.09 0.31 -0.51 4.01 3.93 3iy5A1 GLY 69 HA3 -0.02 0.15 0.90 -0.51 4.01 4.53 3iy5A1 THR 70 H 0.02 0.16 0.18 -0.55 8.28 8.08 3iy5A1 THR 70 HA 0.18 0.14 0.89 -0.75 4.39 4.85 3iy5A1 THR 70 HB 0.06 0.15 0.03 -0.04 4.32 4.53 3iy5A1 THR 70 HG23 0.05 -0.00 -0.25 -0.04 1.22 0.98 3iy5A1 SER 71 H -0.03 0.10 0.02 -0.55 8.46 8.01 3iy5A1 SER 71 HA 0.16 0.38 1.21 -0.75 4.49 5.49 3iy5A1 SER 71 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 3iy5A1 SER 71 HB3 0.03 0.04 -0.01 -0.04 3.93 3.94 3iy5A1 TYR 72 H 0.42 0.87 0.41 -0.55 8.29 9.43 3iy5A1 TYR 72 HA 0.13 0.15 0.93 -0.75 4.56 5.02 3iy5A1 TYR 72 HB2 0.15 -0.05 0.01 -0.04 3.06 3.13 3iy5A1 TYR 72 HB3 0.32 0.10 -0.05 -0.04 2.98 3.31 3iy5A1 TYR 72 HD2 0.09 0.12 -0.21 -0.04 7.15 7.11 3iy5A1 TYR 72 HE2 0.04 0.01 -0.25 -0.04 6.85 6.61 3iy5A1 SER 73 H 0.21 0.65 0.40 -0.55 8.46 9.17 3iy5A1 SER 73 HA 0.31 0.17 1.17 -0.75 4.49 5.39 3iy5A1 SER 73 HB2 0.05 0.02 -0.04 -0.04 3.95 3.94 3iy5A1 SER 73 HB3 0.08 -0.06 -0.10 -0.04 3.93 3.80 3iy5A1 LEU 74 H -0.10 0.58 0.31 -0.55 8.37 8.61 3iy5A1 LEU 74 HA -0.34 0.22 0.95 -0.75 4.35 4.43 3iy5A1 LEU 74 HB2 -1.70 -0.01 -0.13 -0.04 1.64 -0.24 3iy5A1 LEU 74 HB3 -0.63 -0.08 0.08 -0.04 1.64 0.97 3iy5A1 LEU 74 HG -0.44 0.04 -0.06 -0.04 1.64 1.14 3iy5A1 LEU 74 HD13 -0.75 -0.02 -0.15 -0.04 0.93 -0.03 3iy5A1 LEU 74 HD23 -0.19 0.01 -0.39 -0.04 0.89 0.29 3iy5A1 THR 75 H -0.14 0.75 0.38 -0.55 8.28 8.73 3iy5A1 THR 75 HA -0.15 0.43 1.22 -0.75 4.39 5.14 3iy5A1 THR 75 HB -0.08 -0.05 -0.01 -0.04 4.32 4.14 3iy5A1 THR 75 HG23 -0.08 0.02 -0.22 -0.04 1.22 0.91 3iy5A1 ILE 76 H -0.18 0.50 0.27 -0.55 8.25 8.29 3iy5A1 ILE 76 HA -0.40 0.15 0.89 -0.75 4.18 4.07 3iy5A1 ILE 76 HB -0.24 -0.18 0.13 -0.04 1.89 1.56 3iy5A1 ILE 76 HG12 -0.96 0.04 -0.13 -0.04 1.49 0.40 3iy5A1 ILE 76 HG13 -0.32 -0.00 -0.18 -0.04 1.21 0.66 3iy5A1 ILE 76 HG23 -0.43 -0.02 -0.48 -0.04 0.93 -0.04 3iy5A1 ILE 76 HD13 -0.22 -0.01 -0.08 -0.04 0.88 0.52 3iy5A1 SER 77 H -0.18 0.92 0.25 -0.55 8.46 8.91 3iy5A1 SER 77 HA -0.08 0.01 0.35 -0.75 4.49 4.00 3iy5A1 SER 77 HB2 -0.09 -0.17 0.26 -0.04 3.95 3.91 3iy5A1 SER 77 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.91 3iy5A1 SER 78 H -0.10 0.06 -0.05 -0.55 8.46 7.82 3iy5A1 SER 78 HA -0.06 0.45 0.70 -0.75 4.49 4.83 3iy5A1 SER 78 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.91 3iy5A1 SER 78 HB3 -0.04 0.09 0.03 -0.04 3.93 3.98 3iy5A1 MET 79 H -0.08 0.87 0.06 -0.55 8.47 8.78 3iy5A1 MET 79 HA -0.11 -0.03 0.35 -0.75 4.52 3.97 3iy5A1 MET 79 HB2 -0.07 -0.00 -0.02 -0.04 2.15 2.01 3iy5A1 MET 79 HB3 -0.04 -0.11 0.11 -0.04 2.03 1.94 3iy5A1 MET 79 HG2 -0.01 0.06 -0.35 -0.04 2.63 2.28 3iy5A1 MET 79 HG3 -0.01 0.06 -0.36 -0.04 2.56 2.20 3iy5A1 MET 79 HE3 0.03 0.02 -0.31 -0.04 2.10 1.80 3iy5A1 GLU 80 H -0.02 0.14 0.22 -0.55 8.60 8.40 3iy5A1 GLU 80 HA 0.01 0.16 0.60 -0.75 4.29 4.31 3iy5A1 GLU 80 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 3iy5A1 GLU 80 HB3 0.03 -0.10 0.15 -0.04 1.99 2.03 3iy5A1 GLU 80 HG2 -0.01 0.34 -0.32 -0.04 2.34 2.30 3iy5A1 GLU 80 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 3iy5A1 ALA 81 H 0.03 0.21 0.12 -0.55 8.40 8.22 3iy5A1 ALA 81 HA 0.03 0.14 0.23 -0.75 4.34 3.99 3iy5A1 ALA 81 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 3iy5A1 GLU 82 H 0.08 0.11 -0.33 -0.55 8.60 7.91 3iy5A1 GLU 82 HA 0.06 0.24 0.86 -0.75 4.29 4.70 3iy5A1 GLU 82 HB2 0.10 0.06 0.14 -0.04 2.09 2.35 3iy5A1 GLU 82 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 3iy5A1 GLU 82 HG2 0.17 0.02 -0.19 -0.04 2.34 2.30 3iy5A1 GLU 82 HG3 0.13 0.06 -0.02 -0.04 2.34 2.47 3iy5A1 ASP 83 H 0.10 0.32 -0.25 -0.55 8.40 8.02 3iy5A1 ASP 83 HA 0.28 0.23 0.81 -0.75 4.63 5.20 3iy5A1 ASP 83 HB2 0.09 0.09 0.03 -0.04 2.71 2.88 3iy5A1 ASP 83 HB3 0.23 0.01 0.08 -0.04 2.70 2.99 3iy5A1 ALA 84 H 0.06 0.11 -0.36 -0.55 8.40 7.67 3iy5A1 ALA 84 HA 0.07 0.02 -0.05 -0.75 4.34 3.63 3iy5A1 ALA 84 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 3iy5A1 ALA 85 H -0.06 0.38 -0.64 -0.55 8.40 7.54 3iy5A1 ALA 85 HA -0.14 0.07 0.40 -0.75 4.34 3.91 3iy5A1 ALA 85 HB3 -0.55 0.01 -0.15 -0.04 1.41 0.68 3iy5A1 THR 86 H -0.29 0.54 0.28 -0.55 8.28 8.25 3iy5A1 THR 86 HA -0.10 0.17 0.97 -0.75 4.39 4.68 3iy5A1 THR 86 HB -0.08 0.02 0.25 -0.04 4.32 4.46 3iy5A1 THR 86 HG23 -0.38 -0.01 -0.32 -0.04 1.22 0.47 3iy5A1 TYR 87 H 0.15 0.66 0.27 -0.55 8.29 8.83 3iy5A1 TYR 87 HA 0.08 0.18 0.96 -0.75 4.56 5.02 3iy5A1 TYR 87 HB2 0.11 -0.03 0.07 -0.04 3.06 3.17 3iy5A1 TYR 87 HB3 0.25 0.02 0.02 -0.04 2.98 3.23 3iy5A1 TYR 87 HD2 -0.09 0.09 -0.09 -0.04 7.15 7.02 3iy5A1 TYR 87 HE2 -0.31 0.05 -0.10 -0.04 6.85 6.46 3iy5A1 TYR 88 H 0.53 0.68 0.33 -0.55 8.29 9.28 3iy5A1 TYR 88 HA 0.18 -0.00 0.84 -0.75 4.56 4.83 3iy5A1 TYR 88 HB2 0.23 -0.05 -0.03 -0.04 3.06 3.17 3iy5A1 TYR 88 HB3 0.17 0.05 -0.02 -0.04 2.98 3.13 3iy5A1 TYR 88 HD2 0.04 0.03 -0.29 -0.04 7.15 6.89 3iy5A1 TYR 88 HE2 -0.03 0.07 -0.18 -0.04 6.85 6.68 3iy5A1 CYS 89 H -0.05 0.00 0.19 -0.55 8.50 8.09 3iy5A1 CYS 89 HA -0.46 0.29 1.13 -0.75 4.58 4.79 3iy5A1 CYS 89 HB2 -0.81 0.05 0.03 -0.04 2.97 2.20 3iy5A1 CYS 89 HB3 -1.99 0.07 -0.03 -0.04 2.97 0.97 3iy5A1 GLN 90 H -0.41 0.52 0.35 -0.55 8.47 8.38 3iy5A1 GLN 90 HA -0.60 0.22 1.04 -0.75 4.36 4.27 3iy5A1 GLN 90 HB2 -0.36 -0.01 -0.45 -0.04 2.15 1.30 3iy5A1 GLN 90 HB3 -0.32 -0.06 -0.11 -0.04 2.02 1.48 3iy5A1 GLN 90 HG2 -1.59 0.00 -0.14 -0.04 2.40 0.63 3iy5A1 GLN 90 HG3 -3.61 0.03 -0.15 -0.04 2.39 -1.38 3iy5A1 GLN 90 HE21 -1.90 -0.03 -0.13 -0.04 6.97 4.88 3iy5A1 GLN 90 HE22 -1.62 0.06 -0.19 -0.04 7.69 5.89 3iy5A1 GLN 91 H -0.73 0.67 0.34 -0.55 8.47 8.20 3iy5A1 GLN 91 HA -0.37 0.21 0.73 -0.75 4.36 4.17 3iy5A1 GLN 91 HB2 -0.28 -0.03 0.03 -0.04 2.15 1.83 3iy5A1 GLN 91 HB3 -0.30 -0.07 0.37 -0.04 2.02 1.98 3iy5A1 GLN 91 HG2 -0.13 -0.03 0.02 -0.04 2.40 2.22 3iy5A1 GLN 91 HG3 -0.11 0.00 0.01 -0.04 2.39 2.25 3iy5A1 GLN 91 HE21 -0.00 0.63 0.28 -0.04 6.97 7.83 3iy5A1 GLN 91 HE22 -0.11 -0.34 0.35 -0.04 7.69 7.55 3iy5A1 TRP 92 H -0.22 0.65 0.30 -0.55 7.97 8.16 3iy5A1 TRP 92 HA -0.83 0.16 0.83 -0.75 4.62 4.03 3iy5A1 TRP 92 HB2 -0.48 0.03 0.14 -0.04 3.23 2.87 3iy5A1 TRP 92 HB3 -0.80 -0.01 0.17 -0.04 3.23 2.56 3iy5A1 TRP 92 HD1 -1.38 0.04 -0.10 -0.04 7.22 5.74 3iy5A1 TRP 92 HE1 -0.07 -0.03 -0.12 -0.04 10.20 9.94 3iy5A1 TRP 92 HE3 -2.37 0.00 -0.01 -0.04 7.59 5.16 3iy5A1 TRP 92 HZ2 0.10 -0.00 -0.11 -0.04 7.44 7.38 3iy5A1 TRP 92 HZ3 -0.09 -0.01 -0.03 -0.04 7.13 6.95 3iy5A1 TRP 92 HH2 -0.02 0.00 -0.06 -0.04 7.19 7.07 3iy5A1 ASN 93 H 0.05 0.05 -0.23 -0.55 8.53 7.86 3iy5A1 ASN 93 HA 0.10 0.10 0.60 -0.75 4.76 4.81 3iy5A1 ASN 93 HB2 0.01 -0.03 0.11 -0.04 2.88 2.92 3iy5A1 ASN 93 HB3 0.04 -0.03 0.13 -0.04 2.79 2.89 3iy5A1 ASN 93 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 3iy5A1 ASN 93 HD22 0.06 0.07 -0.19 -0.04 7.74 7.63 3iy5A1 SER 94 H 0.09 0.18 0.04 -0.55 8.46 8.22 3iy5A1 SER 94 HA 0.17 0.15 0.82 -0.75 4.49 4.88 3iy5A1 SER 94 HB2 0.06 -0.07 -0.08 -0.04 3.95 3.82 3iy5A1 SER 94 HB3 0.04 0.04 -0.08 -0.04 3.93 3.89 3iy5A1 TYR 95 H 0.40 0.10 0.06 -0.55 8.29 8.30 3iy5A1 TYR 95 HA -0.48 -0.07 0.33 -0.75 4.56 3.59 3iy5A1 TYR 95 HB2 -0.13 0.01 0.06 -0.04 3.06 2.96 3iy5A1 TYR 95 HB3 -0.21 0.01 0.05 -0.04 2.98 2.79 3iy5A1 TYR 95 HD2 -0.14 -0.03 0.04 -0.04 7.15 6.98 3iy5A1 TYR 95 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 3iy5A1 PRO 96 HA -0.17 -0.04 0.41 -0.51 4.44 4.13 3iy5A1 PRO 96 HB2 -0.04 0.10 0.02 -0.04 2.28 2.32 3iy5A1 PRO 96 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 3iy5A1 PRO 96 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 3iy5A1 PRO 96 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3iy5A1 PRO 96 HD2 -0.02 0.08 0.24 -0.04 3.68 3.93 3iy5A1 PRO 96 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 3iy5A1 TYR 97 H -0.32 0.06 0.16 -0.55 8.29 7.63 3iy5A1 TYR 97 HA -0.32 0.31 0.79 -0.75 4.56 4.59 3iy5A1 TYR 97 HB2 -0.32 -0.09 0.20 -0.04 3.06 2.81 3iy5A1 TYR 97 HB3 -0.91 0.04 0.04 -0.04 2.98 2.11 3iy5A1 TYR 97 HD2 -0.06 0.11 0.05 -0.04 7.15 7.21 3iy5A1 TYR 97 HE2 -0.06 0.02 -0.35 -0.04 6.85 6.43 3iy5A1 THR 98 H -0.21 0.15 0.34 -0.55 8.28 8.01 3iy5A1 THR 98 HA 0.03 0.20 0.99 -0.75 4.39 4.86 3iy5A1 THR 98 HB -0.03 -0.04 0.24 -0.04 4.32 4.46 3iy5A1 THR 98 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 3iy5A1 PHE 99 H 0.15 0.25 0.26 -0.55 8.34 8.45 3iy5A1 PHE 99 HA -0.18 0.21 1.20 -0.75 4.62 5.11 3iy5A1 PHE 99 HB2 -0.13 -0.00 -0.00 -0.04 3.15 2.97 3iy5A1 PHE 99 HB3 -0.10 0.03 0.07 -0.04 3.06 3.02 3iy5A1 PHE 99 HD2 -0.16 -0.03 -0.18 -0.04 7.28 6.87 3iy5A1 PHE 99 HE2 -0.31 0.01 -0.15 -0.04 7.38 6.89 3iy5A1 PHE 99 HZ -0.33 -0.02 -0.12 -0.04 7.32 6.81 3iy5A1 GLY 100 H 0.11 0.39 0.29 -0.55 8.43 8.68 3iy5A1 GLY 100 HA2 0.02 0.22 0.22 -0.51 4.01 3.95 3iy5A1 GLY 100 HA3 0.03 -0.15 0.34 -0.51 4.01 3.72 3iy5A1 GLY 101 H 0.03 0.02 0.21 -0.55 8.43 8.15 3iy5A1 GLY 101 HA2 0.10 0.13 0.59 -0.51 4.01 4.32 3iy5A1 GLY 101 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 3iy5A1 GLY 102 H 0.05 -0.24 -0.32 -0.55 8.43 7.37 3iy5A1 GLY 102 HA2 -0.23 -0.03 0.57 -0.51 4.01 3.80 3iy5A1 GLY 102 HA3 -1.14 0.10 0.35 -0.51 4.01 2.81 3iy5A1 THR 103 H 0.01 0.15 0.20 -0.55 8.28 8.10 3iy5A1 THR 103 HA -0.10 0.23 0.77 -0.75 4.39 4.54 3iy5A1 THR 103 HB 0.12 -0.15 0.05 -0.04 4.32 4.30 3iy5A1 THR 103 HG23 0.02 0.09 -0.18 -0.04 1.22 1.10 3iy5A1 LYS 104 H -0.08 0.82 0.42 -0.55 8.42 9.03 3iy5A1 LYS 104 HA 0.02 0.11 1.21 -0.75 4.32 4.91 3iy5A1 LYS 104 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 3iy5A1 LYS 104 HB3 0.21 -0.04 0.29 -0.04 1.79 2.21 3iy5A1 LYS 104 HG2 0.09 0.24 -0.32 -0.04 1.46 1.42 3iy5A1 LYS 104 HG3 0.04 -0.00 0.05 -0.04 1.46 1.51 3iy5A1 LYS 104 HD2 0.22 -0.08 -0.02 -0.04 1.69 1.77 3iy5A1 LYS 104 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.68 3iy5A1 LYS 104 HE2 0.10 -0.06 0.01 -0.04 2.99 2.99 3iy5A1 LYS 104 HE3 0.08 0.00 0.02 -0.04 2.99 3.04 3iy5A1 LEU 105 H 0.12 0.56 0.26 -0.55 8.37 8.77 3iy5A1 LEU 105 HA 0.09 -0.03 0.62 -0.75 4.35 4.28 3iy5A1 LEU 105 HB2 0.24 -0.01 -0.06 -0.04 1.64 1.78 3iy5A1 LEU 105 HB3 0.16 0.06 -0.23 -0.04 1.64 1.59 3iy5A1 LEU 105 HG 0.05 -0.08 -0.09 -0.04 1.64 1.48 3iy5A1 LEU 105 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 3iy5A1 LEU 105 HD23 0.05 -0.02 -0.21 -0.04 0.89 0.67 3iy5A1 GLU 106 H 0.05 0.21 0.09 -0.55 8.60 8.41 3iy5A1 GLU 106 HA 0.04 0.15 0.58 -0.75 4.29 4.31 3iy5A1 GLU 106 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3iy5A1 GLU 106 HB3 0.05 0.19 -0.31 -0.04 1.99 1.87 3iy5A1 GLU 106 HG2 0.05 0.20 -0.06 -0.04 2.34 2.49 3iy5A1 GLU 106 HG3 0.03 -0.15 -0.30 -0.04 2.34 1.88 3iy5A1 ILE 107 H 0.02 0.22 0.14 -0.55 8.25 8.08 3iy5A1 ILE 107 HA 0.02 0.17 0.85 -0.75 4.18 4.46 3iy5A1 ILE 107 HB 0.02 -0.04 -0.11 -0.04 1.89 1.72 3iy5A1 ILE 107 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.32 3iy5A1 ILE 107 HG13 0.01 0.20 -0.30 -0.04 1.21 1.07 3iy5A1 ILE 107 HG23 0.02 0.01 0.15 -0.04 0.93 1.07 3iy5A1 ILE 107 HD13 0.01 -0.02 -0.36 -0.04 0.88 0.47 3iy5A1 LYS 108 H 0.01 0.68 0.18 -0.55 8.42 8.73 3iy5A1 LYS 108 HA 0.00 0.12 0.16 -0.75 4.32 3.85 3iy5A1 LYS 108 HB2 0.00 0.07 -0.49 -0.04 1.87 1.41 3iy5A1 LYS 108 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 3iy5A1 LYS 108 HG2 0.00 0.05 -0.13 -0.04 1.46 1.34 3iy5A1 LYS 108 HG3 0.01 -0.14 -0.32 -0.04 1.46 0.96 3iy5A1 LYS 108 HD2 0.00 -0.04 -0.21 -0.04 1.69 1.40 3iy5A1 LYS 108 HD3 0.00 0.02 -0.09 -0.04 1.68 1.56 3iy5A1 LYS 108 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 3iy5A1 LYS 108 HE3 0.00 0.06 -0.10 -0.04 2.99 2.91