============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 28 0.840 13.956 -37.883 124.950 -99.200 -91.000 TYR 30 0.840 9.481 -39.270 128.370 -99.200 -91.000 TRP 33 1.040 9.085 -33.644 141.033 -99.200 -91.000 TRP6 33 1.020 10.960 -34.024 142.334 -99.200 -91.000 TYR 34 0.840 3.805 -40.029 142.528 -99.200 -91.000 HIS 47 0.900 0.685 -34.960 135.098 -99.200 -91.000 PHE 60 1.000 3.286 -28.272 146.404 -99.200 -91.000 PHE 69 1.000 14.220 -34.545 134.905 -99.200 -91.000 PHE 81 1.000 3.025 -32.302 158.599 -99.200 -91.000 TYR 84 0.840 7.167 -32.618 149.355 -99.200 -91.000 TYR 85 0.840 8.765 -41.249 148.935 -99.200 -91.000 HIS 88 0.900 12.950 -44.430 136.105 -99.200 -91.000 HIS 89 0.900 5.708 -42.945 132.270 -99.200 -91.000 TYR 90 0.840 13.977 -42.862 128.945 -99.200 -91.000 TYR 94 0.840 7.323 -47.240 134.274 -99.200 -91.000 PHE 96 1.000 7.674 -44.494 143.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy2A1 LEU 1 HA 0.17 -0.01 0.16 -0.75 4.35 3.91 3iy2A1 LEU 1 HB2 0.04 -0.04 -0.04 -0.04 1.64 1.56 3iy2A1 LEU 1 HB3 0.08 -0.10 0.15 -0.04 1.64 1.73 3iy2A1 LEU 1 HG 0.04 -0.00 0.04 -0.04 1.64 1.68 3iy2A1 LEU 1 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 3iy2A1 LEU 1 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 3iy2A1 MET 2 H 0.10 0.18 0.12 -0.55 8.47 8.33 3iy2A1 MET 2 HA 0.08 0.42 1.00 -0.75 4.52 5.28 3iy2A1 MET 2 HB2 0.16 -0.02 -0.43 -0.04 2.15 1.82 3iy2A1 MET 2 HB3 0.12 -0.09 -0.30 -0.04 2.03 1.71 3iy2A1 MET 2 HG2 0.04 -0.14 -0.22 -0.04 2.63 2.28 3iy2A1 MET 2 HG3 0.08 0.05 0.07 -0.04 2.56 2.72 3iy2A1 MET 2 HE3 0.06 -0.02 -0.27 -0.04 2.10 1.83 3iy2A1 THR 3 H 0.08 0.46 0.35 -0.55 8.28 8.62 3iy2A1 THR 3 HA 0.08 0.11 0.88 -0.75 4.39 4.71 3iy2A1 THR 3 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 3iy2A1 THR 3 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.06 3iy2A1 GLN 4 H 0.09 0.19 0.20 -0.55 8.47 8.41 3iy2A1 GLN 4 HA 0.14 0.40 1.14 -0.75 4.36 5.29 3iy2A1 GLN 4 HB2 0.13 -0.19 -0.02 -0.04 2.15 2.04 3iy2A1 GLN 4 HB3 0.10 0.02 0.07 -0.04 2.02 2.18 3iy2A1 GLN 4 HG2 0.16 0.16 -0.27 -0.04 2.40 2.40 3iy2A1 GLN 4 HG3 0.26 0.16 -0.06 -0.04 2.39 2.71 3iy2A1 GLN 4 HE21 0.23 0.18 -0.38 -0.04 6.97 6.96 3iy2A1 GLN 4 HE22 0.26 0.09 -0.23 -0.04 7.69 7.76 3iy2A1 ILE 5 H 0.11 0.59 0.30 -0.55 8.25 8.71 3iy2A1 ILE 5 HA 0.05 0.05 0.68 -0.75 4.18 4.21 3iy2A1 ILE 5 HB 0.05 0.02 0.04 -0.04 1.89 1.96 3iy2A1 ILE 5 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 3iy2A1 ILE 5 HG13 0.04 0.06 -0.31 -0.04 1.21 0.96 3iy2A1 ILE 5 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.76 3iy2A1 ILE 5 HD13 0.03 -0.04 0.07 -0.04 0.88 0.89 3iy2A1 PRO 6 HA 0.03 0.02 0.42 -0.51 4.44 4.40 3iy2A1 PRO 6 HB2 0.02 0.08 0.10 -0.04 2.28 2.44 3iy2A1 PRO 6 HB3 0.02 -0.00 0.15 -0.04 2.02 2.14 3iy2A1 PRO 6 HG2 0.01 0.02 -0.20 -0.04 2.03 1.83 3iy2A1 PRO 6 HG3 -0.00 0.04 0.08 -0.04 2.03 2.12 3iy2A1 PRO 6 HD2 0.02 0.06 0.41 -0.04 3.68 4.14 3iy2A1 PRO 6 HD3 0.01 0.11 0.29 -0.04 3.65 4.03 3iy2A1 ALA 7 H 0.03 0.06 0.21 -0.55 8.40 8.14 3iy2A1 ALA 7 HA 0.03 0.30 0.66 -0.75 4.34 4.58 3iy2A1 ALA 7 HB3 0.03 -0.01 0.16 -0.04 1.41 1.54 3iy2A1 SER 8 H 0.02 0.05 0.16 -0.55 8.46 8.14 3iy2A1 SER 8 HA 0.03 0.26 0.93 -0.75 4.49 4.96 3iy2A1 SER 8 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 3iy2A1 SER 8 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 3iy2A1 LEU 9 H 0.03 0.46 0.14 -0.55 8.37 8.46 3iy2A1 LEU 9 HA 0.00 0.09 0.78 -0.75 4.35 4.47 3iy2A1 LEU 9 HB2 -0.00 0.06 -0.34 -0.04 1.64 1.32 3iy2A1 LEU 9 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 3iy2A1 LEU 9 HG -0.03 -0.03 -0.19 -0.04 1.64 1.34 3iy2A1 LEU 9 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3iy2A1 LEU 9 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3iy2A1 SER 10 H 0.00 0.12 0.08 -0.55 8.46 8.12 3iy2A1 SER 10 HA 0.01 0.24 0.82 -0.75 4.49 4.81 3iy2A1 SER 10 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 3iy2A1 SER 10 HB3 0.00 -0.04 0.05 -0.04 3.93 3.91 3iy2A1 ALA 11 H 0.01 0.61 0.39 -0.55 8.40 8.86 3iy2A1 ALA 11 HA -0.01 0.10 0.70 -0.75 4.34 4.37 3iy2A1 ALA 11 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.25 3iy2A1 SER 12 H -0.01 0.15 0.15 -0.55 8.46 8.20 3iy2A1 SER 12 HA -0.01 0.19 0.83 -0.75 4.49 4.75 3iy2A1 SER 12 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 3iy2A1 SER 12 HB3 -0.01 0.10 0.06 -0.04 3.93 4.04 3iy2A1 VAL 13 H -0.00 0.16 0.17 -0.55 8.24 8.02 3iy2A1 VAL 13 HA -0.00 0.14 0.35 -0.75 4.13 3.86 3iy2A1 VAL 13 HB -0.00 -0.04 0.17 -0.04 2.12 2.20 3iy2A1 VAL 13 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 3iy2A1 VAL 13 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 3iy2A1 GLY 14 H -0.02 0.65 0.28 -0.55 8.43 8.79 3iy2A1 GLY 14 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.81 3iy2A1 GLY 14 HA3 -0.02 0.11 0.60 -0.51 4.01 4.19 3iy2A1 GLU 15 H -0.02 0.43 -0.54 -0.55 8.60 7.92 3iy2A1 GLU 15 HA -0.03 0.02 0.39 -0.75 4.29 3.92 3iy2A1 GLU 15 HB2 -0.03 0.40 0.14 -0.04 2.09 2.56 3iy2A1 GLU 15 HB3 -0.04 0.17 -0.03 -0.04 1.99 2.05 3iy2A1 GLU 15 HG2 -0.02 -0.33 0.14 -0.04 2.34 2.10 3iy2A1 GLU 15 HG3 -0.02 0.05 0.12 -0.04 2.34 2.45 3iy2A1 THR 16 H -0.05 0.06 0.25 -0.55 8.28 7.99 3iy2A1 THR 16 HA -0.09 0.38 0.81 -0.75 4.39 4.74 3iy2A1 THR 16 HB -0.06 0.11 0.17 -0.04 4.32 4.50 3iy2A1 THR 16 HG23 -0.04 -0.05 0.04 -0.04 1.22 1.13 3iy2A1 VAL 17 H -0.12 0.50 0.33 -0.55 8.24 8.40 3iy2A1 VAL 17 HA -0.08 0.11 0.57 -0.75 4.13 3.97 3iy2A1 VAL 17 HB -0.08 0.03 -0.34 -0.04 2.12 1.70 3iy2A1 VAL 17 HG13 -0.16 -0.00 -0.16 -0.04 0.97 0.62 3iy2A1 VAL 17 HG23 -0.08 0.01 0.05 -0.04 0.95 0.89 3iy2A1 THR 18 H -0.09 0.27 0.15 -0.55 8.28 8.07 3iy2A1 THR 18 HA -0.15 0.40 0.94 -0.75 4.39 4.82 3iy2A1 THR 18 HB -0.06 -0.04 0.07 -0.04 4.32 4.26 3iy2A1 THR 18 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 3iy2A1 ILE 19 H -0.24 0.58 0.32 -0.55 8.25 8.36 3iy2A1 ILE 19 HA -0.02 0.23 0.96 -0.75 4.18 4.60 3iy2A1 ILE 19 HB -0.25 -0.08 0.07 -0.04 1.89 1.59 3iy2A1 ILE 19 HG12 -0.08 0.07 -0.13 -0.04 1.49 1.31 3iy2A1 ILE 19 HG13 -0.17 -0.10 -0.58 -0.04 1.21 0.31 3iy2A1 ILE 19 HG23 0.16 0.02 -0.14 -0.04 0.93 0.93 3iy2A1 ILE 19 HD13 -0.42 -0.01 -0.15 -0.04 0.88 0.27 3iy2A1 THR 20 H 0.11 0.55 0.35 -0.55 8.28 8.74 3iy2A1 THR 20 HA 0.31 0.29 1.30 -0.75 4.39 5.54 3iy2A1 THR 20 HB 0.10 -0.02 0.07 -0.04 4.32 4.43 3iy2A1 THR 20 HG23 0.11 0.03 -0.05 -0.04 1.22 1.27 3iy2A1 CYS 21 H 0.35 0.62 0.49 -0.55 8.50 9.41 3iy2A1 CYS 21 HA 0.17 0.40 1.11 -0.75 4.58 5.49 3iy2A1 CYS 21 HB2 0.12 -0.03 0.03 -0.04 2.97 3.04 3iy2A1 CYS 21 HB3 0.09 0.03 0.01 -0.04 2.97 3.06 3iy2A1 ARG 22 H 0.11 0.38 0.45 -0.55 8.46 8.84 3iy2A1 ARG 22 HA 0.09 0.38 1.08 -0.75 4.34 5.13 3iy2A1 ARG 22 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 3iy2A1 ARG 22 HB3 0.05 -0.05 -0.07 -0.04 1.80 1.69 3iy2A1 ARG 22 HG2 0.06 -0.07 0.04 -0.04 1.67 1.66 3iy2A1 ARG 22 HG3 0.04 0.07 -0.32 -0.04 1.67 1.42 3iy2A1 ARG 22 HD2 0.02 0.04 -0.06 -0.04 3.22 3.19 3iy2A1 ARG 22 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 3iy2A1 ALA 23 H 0.05 0.20 0.29 -0.55 8.40 8.40 3iy2A1 ALA 23 HA 0.04 0.36 1.02 -0.75 4.34 5.01 3iy2A1 ALA 23 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 3iy2A1 THR 24 H -0.02 0.31 0.22 -0.55 8.28 8.23 3iy2A1 THR 24 HA 0.00 0.09 0.56 -0.75 4.39 4.29 3iy2A1 THR 24 HB 0.00 -0.05 0.05 -0.04 4.32 4.27 3iy2A1 THR 24 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 3iy2A1 LYS 25 H -0.03 0.16 0.11 -0.55 8.42 8.10 3iy2A1 LYS 25 HA -0.02 0.17 0.80 -0.75 4.32 4.51 3iy2A1 LYS 25 HB2 0.02 0.05 -0.02 -0.04 1.87 1.89 3iy2A1 LYS 25 HB3 0.02 -0.06 0.13 -0.04 1.79 1.84 3iy2A1 LYS 25 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3iy2A1 LYS 25 HG3 0.00 -0.04 -0.34 -0.04 1.46 1.04 3iy2A1 LYS 25 HD2 0.04 0.05 -0.03 -0.04 1.69 1.71 3iy2A1 LYS 25 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 3iy2A1 LYS 25 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 3iy2A1 LYS 25 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3iy2A1 ASN 26 H -0.08 0.11 0.13 -0.55 8.53 8.15 3iy2A1 ASN 26 HA -0.15 0.19 0.40 -0.75 4.76 4.45 3iy2A1 ASN 26 HB2 -0.17 0.01 0.17 -0.04 2.88 2.85 3iy2A1 ASN 26 HB3 -0.33 -0.08 0.05 -0.04 2.79 2.39 3iy2A1 ASN 26 HD21 -0.08 0.02 0.02 -0.04 7.03 6.95 3iy2A1 ASN 26 HD22 -0.10 0.00 0.05 -0.04 7.74 7.66 3iy2A1 ILE 27 H -0.17 0.37 0.23 -0.55 8.25 8.13 3iy2A1 ILE 27 HA -1.40 0.22 0.90 -0.75 4.18 3.15 3iy2A1 ILE 27 HB 0.00 -0.08 0.18 -0.04 1.89 1.95 3iy2A1 ILE 27 HG12 0.12 0.16 0.01 -0.04 1.49 1.73 3iy2A1 ILE 27 HG13 0.08 -0.05 -0.38 -0.04 1.21 0.82 3iy2A1 ILE 27 HG23 -0.08 0.08 -0.16 -0.04 0.93 0.73 3iy2A1 ILE 27 HD13 -0.04 0.03 -0.10 -0.04 0.88 0.73 3iy2A1 TYR 28 H -0.35 0.06 -0.01 -0.55 8.29 7.44 3iy2A1 TYR 28 HA -0.12 0.01 0.36 -0.75 4.56 4.06 3iy2A1 TYR 28 HB2 -0.63 0.09 -0.13 -0.04 3.06 2.35 3iy2A1 TYR 28 HB3 -0.43 -0.00 0.14 -0.04 2.98 2.65 3iy2A1 TYR 28 HD2 0.06 0.02 -0.08 -0.04 7.15 7.12 3iy2A1 TYR 28 HE2 0.10 0.02 -0.02 -0.04 6.85 6.91 3iy2A1 SER 29 H -0.64 0.15 0.14 -0.55 8.46 7.57 3iy2A1 SER 29 HA 0.12 0.24 0.71 -0.75 4.49 4.80 3iy2A1 SER 29 HB2 -0.11 -0.03 0.02 -0.04 3.95 3.80 3iy2A1 SER 29 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 3iy2A1 TYR 30 H -0.14 0.66 -0.04 -0.55 8.29 8.22 3iy2A1 TYR 30 HA 0.06 0.05 0.68 -0.75 4.56 4.59 3iy2A1 TYR 30 HB2 0.13 0.12 0.13 -0.04 3.06 3.39 3iy2A1 TYR 30 HB3 0.13 0.11 -0.19 -0.04 2.98 2.99 3iy2A1 TYR 30 HD2 0.27 0.04 -0.02 -0.04 7.15 7.40 3iy2A1 TYR 30 HE2 0.17 0.01 -0.04 -0.04 6.85 6.95 3iy2A1 LEU 31 H -0.04 0.12 0.13 -0.55 8.37 8.04 3iy2A1 LEU 31 HA -0.18 0.24 0.90 -0.75 4.35 4.55 3iy2A1 LEU 31 HB2 -0.87 -0.06 -0.69 -0.04 1.64 -0.02 3iy2A1 LEU 31 HB3 -0.51 0.00 -0.19 -0.04 1.64 0.89 3iy2A1 LEU 31 HG -0.94 -0.01 -0.24 -0.04 1.64 0.41 3iy2A1 LEU 31 HD13 -0.63 0.00 -0.12 -0.04 0.93 0.14 3iy2A1 LEU 31 HD23 -0.21 0.02 -0.03 -0.04 0.89 0.63 3iy2A1 ALA 32 H -0.26 0.60 0.30 -0.55 8.40 8.49 3iy2A1 ALA 32 HA -0.11 0.26 1.00 -0.75 4.34 4.74 3iy2A1 ALA 32 HB3 -0.14 -0.02 0.07 -0.04 1.41 1.28 3iy2A1 TRP 33 H -0.07 0.49 0.34 -0.55 7.97 8.19 3iy2A1 TRP 33 HA 0.06 0.31 1.10 -0.75 4.62 5.34 3iy2A1 TRP 33 HB2 -0.02 -0.13 0.10 -0.04 3.23 3.13 3iy2A1 TRP 33 HB3 0.09 0.05 -0.07 -0.04 3.23 3.27 3iy2A1 TRP 33 HD1 0.01 0.01 -0.24 -0.04 7.22 6.96 3iy2A1 TRP 33 HE1 0.09 0.06 -0.22 -0.04 10.20 10.09 3iy2A1 TRP 33 HE3 0.17 0.06 -0.23 -0.04 7.59 7.55 3iy2A1 TRP 33 HZ2 0.15 -0.02 -0.50 -0.04 7.44 7.03 3iy2A1 TRP 33 HZ3 0.12 -0.03 -0.30 -0.04 7.13 6.87 3iy2A1 TRP 33 HH2 0.10 -0.02 -0.36 -0.04 7.19 6.87 3iy2A1 TYR 34 H 0.45 0.70 0.40 -0.55 8.29 9.28 3iy2A1 TYR 34 HA 0.12 0.32 1.08 -0.75 4.56 5.33 3iy2A1 TYR 34 HB2 0.27 -0.02 0.02 -0.04 3.06 3.28 3iy2A1 TYR 34 HB3 0.11 -0.01 -0.08 -0.04 2.98 2.95 3iy2A1 TYR 34 HD2 0.13 0.06 -0.45 -0.04 7.15 6.85 3iy2A1 TYR 34 HE2 -0.04 -0.02 -0.24 -0.04 6.85 6.52 3iy2A1 GLN 35 H 0.09 0.57 0.30 -0.55 8.47 8.87 3iy2A1 GLN 35 HA -0.34 0.19 0.75 -0.75 4.36 4.20 3iy2A1 GLN 35 HB2 -0.20 -0.03 -0.12 -0.04 2.15 1.77 3iy2A1 GLN 35 HB3 -0.15 -0.02 0.05 -0.04 2.02 1.86 3iy2A1 GLN 35 HG2 -0.43 0.02 -0.29 -0.04 2.40 1.66 3iy2A1 GLN 35 HG3 -0.89 0.01 -0.18 -0.04 2.39 1.29 3iy2A1 GLN 35 HE21 0.01 0.03 -0.12 -0.04 6.97 6.84 3iy2A1 GLN 35 HE22 -0.08 0.13 -0.32 -0.04 7.69 7.38 3iy2A1 GLN 36 H -0.03 0.74 0.13 -0.55 8.47 8.76 3iy2A1 GLN 36 HA -0.01 0.19 0.87 -0.75 4.36 4.66 3iy2A1 GLN 36 HB2 0.08 -0.07 -0.02 -0.04 2.15 2.10 3iy2A1 GLN 36 HB3 0.16 -0.05 0.19 -0.04 2.02 2.28 3iy2A1 GLN 36 HG2 0.01 -0.02 -0.20 -0.04 2.40 2.15 3iy2A1 GLN 36 HG3 -0.02 0.19 -0.22 -0.04 2.39 2.30 3iy2A1 GLN 36 HE21 -0.07 -0.09 0.01 -0.04 6.97 6.78 3iy2A1 GLN 36 HE22 -0.05 0.27 0.12 -0.04 7.69 7.98 3iy2A1 LYS 37 H -0.08 0.19 -0.12 -0.55 8.42 7.86 3iy2A1 LYS 37 HA -0.20 0.14 0.56 -0.75 4.32 4.07 3iy2A1 LYS 37 HB2 -0.10 -0.02 -0.03 -0.04 1.87 1.68 3iy2A1 LYS 37 HB3 -0.21 0.03 0.06 -0.04 1.79 1.63 3iy2A1 LYS 37 HG2 -0.18 0.04 -0.06 -0.04 1.46 1.22 3iy2A1 LYS 37 HG3 -0.11 -0.03 -0.03 -0.04 1.46 1.25 3iy2A1 LYS 37 HD2 -0.11 -0.07 0.01 -0.04 1.69 1.47 3iy2A1 LYS 37 HD3 -0.24 0.11 0.08 -0.04 1.68 1.59 3iy2A1 LYS 37 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.88 3iy2A1 LYS 37 HE3 -0.08 0.02 -0.04 -0.04 2.99 2.84 3iy2A1 GLN 38 H -0.17 0.14 0.15 -0.55 8.47 8.04 3iy2A1 GLN 38 HA 0.01 0.05 0.50 -0.75 4.36 4.16 3iy2A1 GLN 38 HB2 0.07 -0.02 0.09 -0.04 2.15 2.24 3iy2A1 GLN 38 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 3iy2A1 GLN 38 HG2 0.23 0.03 0.09 -0.04 2.40 2.70 3iy2A1 GLN 38 HG3 0.13 0.01 0.01 -0.04 2.39 2.50 3iy2A1 GLN 38 HE21 0.14 -0.02 -0.00 -0.04 6.97 7.04 3iy2A1 GLN 38 HE22 0.48 0.01 0.00 -0.04 7.69 8.15 3iy2A1 GLY 39 H 0.01 0.10 0.19 -0.55 8.43 8.19 3iy2A1 GLY 39 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 3iy2A1 GLY 39 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 3iy2A1 LYS 40 H -0.02 0.33 0.00 -0.55 8.42 8.18 3iy2A1 LYS 40 HA -0.02 0.07 0.73 -0.75 4.32 4.35 3iy2A1 LYS 40 HB2 -0.04 0.08 -0.17 -0.04 1.87 1.70 3iy2A1 LYS 40 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 3iy2A1 LYS 40 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 3iy2A1 LYS 40 HG3 -0.03 0.09 -0.77 -0.04 1.46 0.71 3iy2A1 LYS 40 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.51 3iy2A1 LYS 40 HD3 -0.05 0.00 -0.14 -0.04 1.68 1.46 3iy2A1 LYS 40 HE2 -0.06 -0.03 -0.09 -0.04 2.99 2.76 3iy2A1 LYS 40 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.91 3iy2A1 SER 41 H -0.03 0.07 0.14 -0.55 8.46 8.09 3iy2A1 SER 41 HA -0.06 0.07 0.54 -0.75 4.49 4.29 3iy2A1 SER 41 HB2 -0.04 0.15 0.01 -0.04 3.95 4.03 3iy2A1 SER 41 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.95 3iy2A1 PRO 42 HA 0.00 0.19 0.53 -0.51 4.44 4.66 3iy2A1 PRO 42 HB2 -0.13 -0.03 -0.10 -0.04 2.28 1.98 3iy2A1 PRO 42 HB3 -0.03 0.00 -0.08 -0.04 2.02 1.87 3iy2A1 PRO 42 HG2 -0.29 0.02 0.01 -0.04 2.03 1.72 3iy2A1 PRO 42 HG3 -0.16 0.07 0.00 -0.04 2.03 1.90 3iy2A1 PRO 42 HD2 -0.12 0.07 0.18 -0.04 3.68 3.77 3iy2A1 PRO 42 HD3 -0.10 0.12 0.24 -0.04 3.65 3.87 3iy2A1 GLN 43 H 0.11 0.38 0.31 -0.55 8.47 8.72 3iy2A1 GLN 43 HA 0.09 0.12 0.79 -0.75 4.36 4.61 3iy2A1 GLN 43 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 3iy2A1 GLN 43 HB3 0.00 0.06 -0.08 -0.04 2.02 1.96 3iy2A1 GLN 43 HG2 -0.03 0.21 0.12 -0.04 2.40 2.66 3iy2A1 GLN 43 HG3 -0.04 -0.08 -0.08 -0.04 2.39 2.15 3iy2A1 GLN 43 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.81 3iy2A1 GLN 43 HE22 -0.06 0.11 -0.08 -0.04 7.69 7.62 3iy2A1 VAL 44 H 0.08 0.13 0.13 -0.55 8.24 8.03 3iy2A1 VAL 44 HA -0.26 0.14 0.63 -0.75 4.13 3.89 3iy2A1 VAL 44 HB 0.11 -0.02 0.02 -0.04 2.12 2.19 3iy2A1 VAL 44 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 3iy2A1 VAL 44 HG23 -0.09 0.00 -0.20 -0.04 0.95 0.61 3iy2A1 LEU 45 H -0.15 0.38 0.32 -0.55 8.37 8.37 3iy2A1 LEU 45 HA -0.12 0.18 0.89 -0.75 4.35 4.55 3iy2A1 LEU 45 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3iy2A1 LEU 45 HB3 -0.23 -0.01 -0.06 -0.04 1.64 1.30 3iy2A1 LEU 45 HG -0.09 0.01 -0.27 -0.04 1.64 1.24 3iy2A1 LEU 45 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 3iy2A1 LEU 45 HD23 -0.45 0.03 -0.13 -0.04 0.89 0.30 3iy2A1 VAL 46 H 0.05 0.20 0.30 -0.55 8.24 8.24 3iy2A1 VAL 46 HA 0.01 0.34 0.91 -0.75 4.13 4.64 3iy2A1 VAL 46 HB 0.25 -0.11 -0.06 -0.04 2.12 2.16 3iy2A1 VAL 46 HG13 0.17 0.01 -0.52 -0.04 0.97 0.60 3iy2A1 VAL 46 HG23 0.04 0.00 -0.41 -0.04 0.95 0.54 3iy2A1 HIS 47 H -0.36 0.78 0.19 -0.55 8.41 8.47 3iy2A1 HIS 47 HA -0.05 0.12 0.72 -0.75 4.63 4.67 3iy2A1 HIS 47 HB2 -0.06 -0.05 0.03 -0.04 3.26 3.14 3iy2A1 HIS 47 HB3 -0.08 0.01 -0.14 -0.04 3.20 2.95 3iy2A1 HIS 47 HD2 -0.01 -0.02 -0.20 -0.04 6.97 6.69 3iy2A1 HIS 47 HE1 -0.01 0.06 -0.24 -0.04 7.75 7.51 3iy2A1 ASN 48 H 0.09 0.09 0.10 -0.55 8.53 8.26 3iy2A1 ASN 48 HA 0.10 0.06 0.49 -0.75 4.76 4.66 3iy2A1 ASN 48 HB2 -0.10 0.15 0.14 -0.04 2.88 3.02 3iy2A1 ASN 48 HB3 0.02 -0.02 0.37 -0.04 2.79 3.12 3iy2A1 ASN 48 HD21 0.16 0.00 -0.02 -0.04 7.03 7.14 3iy2A1 ASN 48 HD22 0.11 0.02 -0.02 -0.04 7.74 7.80 3iy2A1 ALA 49 H -0.01 0.24 0.01 -0.55 8.40 8.09 3iy2A1 ALA 49 HA 0.08 0.10 0.26 -0.75 4.34 4.03 3iy2A1 ALA 49 HB3 0.11 -0.02 -0.13 -0.04 1.41 1.33 3iy2A1 LYS 50 H 0.01 0.57 0.17 -0.55 8.42 8.61 3iy2A1 LYS 50 HA 0.06 0.13 0.90 -0.75 4.32 4.66 3iy2A1 LYS 50 HB2 0.02 0.00 0.08 -0.04 1.87 1.92 3iy2A1 LYS 50 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 3iy2A1 LYS 50 HG2 0.07 0.47 -0.11 -0.04 1.46 1.84 3iy2A1 LYS 50 HG3 0.08 -0.11 -0.22 -0.04 1.46 1.17 3iy2A1 LYS 50 HD2 0.03 -0.04 0.03 -0.04 1.69 1.68 3iy2A1 LYS 50 HD3 0.03 -0.00 0.08 -0.04 1.68 1.74 3iy2A1 LYS 50 HE2 0.05 0.01 0.15 -0.04 2.99 3.16 3iy2A1 LYS 50 HE3 0.06 -0.02 0.05 -0.04 2.99 3.04 3iy2A1 THR 51 H -0.13 0.28 0.08 -0.55 8.28 7.96 3iy2A1 THR 51 HA -0.09 0.03 0.55 -0.75 4.39 4.13 3iy2A1 THR 51 HB -0.63 0.11 0.17 -0.04 4.32 3.93 3iy2A1 THR 51 HG23 -0.11 0.00 -0.08 -0.04 1.22 0.99 3iy2A1 LEU 52 H -0.04 0.09 0.25 -0.55 8.37 8.12 3iy2A1 LEU 52 HA -0.01 0.12 0.53 -0.75 4.35 4.25 3iy2A1 LEU 52 HB2 0.01 -0.12 0.17 -0.04 1.64 1.66 3iy2A1 LEU 52 HB3 0.03 0.12 -0.06 -0.04 1.64 1.69 3iy2A1 LEU 52 HG 0.02 0.01 0.11 -0.04 1.64 1.74 3iy2A1 LEU 52 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 3iy2A1 LEU 52 HD23 0.06 0.12 -0.04 -0.04 0.89 0.99 3iy2A1 THR 53 H 0.03 0.75 0.34 -0.55 8.28 8.86 3iy2A1 THR 53 HA 0.18 -0.02 0.47 -0.75 4.39 4.27 3iy2A1 THR 53 HB 0.03 0.15 -0.10 -0.04 4.32 4.36 3iy2A1 THR 53 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 3iy2A1 GLU 54 H 0.05 0.06 0.13 -0.55 8.60 8.30 3iy2A1 GLU 54 HA 0.03 0.01 0.44 -0.75 4.29 4.01 3iy2A1 GLU 54 HB2 0.02 0.00 0.17 -0.04 2.09 2.25 3iy2A1 GLU 54 HB3 0.01 -0.00 0.16 -0.04 1.99 2.11 3iy2A1 GLU 54 HG2 0.01 0.03 -0.11 -0.04 2.34 2.22 3iy2A1 GLU 54 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 3iy2A1 GLY 55 H 0.02 0.12 0.16 -0.55 8.43 8.18 3iy2A1 GLY 55 HA2 0.01 -0.06 0.33 -0.51 4.01 3.79 3iy2A1 GLY 55 HA3 0.00 0.14 0.61 -0.51 4.01 4.26 3iy2A1 VAL 56 H 0.01 0.51 -0.26 -0.55 8.24 7.95 3iy2A1 VAL 56 HA -0.01 0.08 0.58 -0.75 4.13 4.03 3iy2A1 VAL 56 HB 0.00 0.03 0.14 -0.04 2.12 2.25 3iy2A1 VAL 56 HG13 -0.15 0.02 0.00 -0.04 0.97 0.80 3iy2A1 VAL 56 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 3iy2A1 PRO 57 HA 0.07 0.07 0.57 -0.51 4.44 4.64 3iy2A1 PRO 57 HB2 0.10 -0.10 0.03 -0.04 2.28 2.28 3iy2A1 PRO 57 HB3 0.08 0.07 0.12 -0.04 2.02 2.25 3iy2A1 PRO 57 HG2 0.46 -0.04 0.11 -0.04 2.03 2.51 3iy2A1 PRO 57 HG3 0.21 0.04 0.08 -0.04 2.03 2.33 3iy2A1 PRO 57 HD2 0.07 0.10 0.28 -0.04 3.68 4.08 3iy2A1 PRO 57 HD3 0.07 0.28 0.26 -0.04 3.65 4.22 3iy2A1 SER 58 H 0.05 0.12 0.17 -0.55 8.46 8.26 3iy2A1 SER 58 HA 0.07 0.25 0.26 -0.75 4.49 4.32 3iy2A1 SER 58 HB2 0.02 0.02 0.17 -0.04 3.95 4.11 3iy2A1 SER 58 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 3iy2A1 ARG 59 H 0.04 0.05 -0.58 -0.55 8.46 7.42 3iy2A1 ARG 59 HA -0.09 0.05 0.53 -0.75 4.34 4.07 3iy2A1 ARG 59 HB2 -0.17 -0.14 0.17 -0.04 1.90 1.72 3iy2A1 ARG 59 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.72 3iy2A1 ARG 59 HG2 -0.24 0.04 -0.05 -0.04 1.67 1.39 3iy2A1 ARG 59 HG3 -0.79 -0.01 -0.20 -0.04 1.67 0.63 3iy2A1 ARG 59 HD2 -0.19 -0.08 0.01 -0.04 3.22 2.93 3iy2A1 ARG 59 HD3 -0.16 0.44 0.12 -0.04 3.22 3.58 3iy2A1 PHE 60 H 0.19 0.35 -0.20 -0.55 8.34 8.12 3iy2A1 PHE 60 HA -0.07 0.32 0.96 -0.75 4.62 5.08 3iy2A1 PHE 60 HB2 -0.01 0.09 0.05 -0.04 3.15 3.24 3iy2A1 PHE 60 HB3 -0.03 -0.03 -0.13 -0.04 3.06 2.83 3iy2A1 PHE 60 HD2 -0.00 0.12 -0.03 -0.04 7.28 7.33 3iy2A1 PHE 60 HE2 0.13 -0.01 -0.08 -0.04 7.38 7.38 3iy2A1 PHE 60 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.29 3iy2A1 SER 61 H -0.02 0.47 0.37 -0.55 8.46 8.73 3iy2A1 SER 61 HA 0.03 0.14 0.77 -0.75 4.49 4.67 3iy2A1 SER 61 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 3iy2A1 SER 61 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.92 3iy2A1 GLY 62 H 0.02 0.23 0.28 -0.55 8.43 8.42 3iy2A1 GLY 62 HA2 -0.04 0.29 1.17 -0.51 4.01 4.92 3iy2A1 GLY 62 HA3 0.11 0.16 0.44 -0.51 4.01 4.21 3iy2A1 SER 63 H 0.19 0.49 0.42 -0.55 8.46 9.02 3iy2A1 SER 63 HA 0.12 0.10 0.53 -0.75 4.49 4.48 3iy2A1 SER 63 HB2 0.04 -0.08 0.15 -0.04 3.95 4.02 3iy2A1 SER 63 HB3 0.03 0.10 -0.20 -0.04 3.93 3.82 3iy2A1 GLY 64 H 0.05 0.16 0.16 -0.55 8.43 8.26 3iy2A1 GLY 64 HA2 -0.13 0.03 0.47 -0.51 4.01 3.86 3iy2A1 GLY 64 HA3 -0.14 0.12 0.92 -0.51 4.01 4.40 3iy2A1 SER 65 H -0.43 0.50 0.33 -0.55 8.46 8.31 3iy2A1 SER 65 HA -0.15 0.17 0.82 -0.75 4.49 4.58 3iy2A1 SER 65 HB2 -0.10 -0.02 0.01 -0.04 3.95 3.80 3iy2A1 SER 65 HB3 -0.08 0.06 -0.08 -0.04 3.93 3.79 3iy2A1 GLY 66 H -0.12 0.19 0.13 -0.55 8.43 8.08 3iy2A1 GLY 66 HA2 -0.13 -0.03 0.42 -0.51 4.01 3.75 3iy2A1 GLY 66 HA3 -0.13 0.05 0.43 -0.51 4.01 3.86 3iy2A1 THR 67 H -0.16 0.21 0.45 -0.55 8.28 8.22 3iy2A1 THR 67 HA 0.03 0.29 1.21 -0.75 4.39 5.17 3iy2A1 THR 67 HB -0.00 -0.15 0.17 -0.04 4.32 4.30 3iy2A1 THR 67 HG23 -0.04 0.03 -0.36 -0.04 1.22 0.80 3iy2A1 GLN 68 H -0.39 0.48 0.22 -0.55 8.47 8.24 3iy2A1 GLN 68 HA -0.02 0.45 1.03 -0.75 4.36 5.06 3iy2A1 GLN 68 HB2 -0.15 -0.06 0.21 -0.04 2.15 2.11 3iy2A1 GLN 68 HB3 -0.05 0.03 -0.00 -0.04 2.02 1.95 3iy2A1 GLN 68 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 3iy2A1 GLN 68 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.34 3iy2A1 GLN 68 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 3iy2A1 GLN 68 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 3iy2A1 PHE 69 H 0.23 0.59 0.45 -0.55 8.34 9.06 3iy2A1 PHE 69 HA 0.14 0.15 1.14 -0.75 4.62 5.31 3iy2A1 PHE 69 HB2 0.18 -0.07 -0.02 -0.04 3.15 3.21 3iy2A1 PHE 69 HB3 0.32 0.12 0.03 -0.04 3.06 3.49 3iy2A1 PHE 69 HD2 0.06 0.09 -0.34 -0.04 7.28 7.05 3iy2A1 PHE 69 HE2 -0.01 0.06 -0.38 -0.04 7.38 7.01 3iy2A1 PHE 69 HZ -0.05 0.12 -0.46 -0.04 7.32 6.88 3iy2A1 SER 70 H 0.30 0.63 0.34 -0.55 8.46 9.18 3iy2A1 SER 70 HA 0.17 0.29 1.16 -0.75 4.49 5.35 3iy2A1 SER 70 HB2 0.03 -0.07 -0.06 -0.04 3.95 3.82 3iy2A1 SER 70 HB3 -0.03 0.05 -0.10 -0.04 3.93 3.81 3iy2A1 LEU 71 H -0.52 0.75 0.42 -0.55 8.37 8.46 3iy2A1 LEU 71 HA -0.56 0.29 1.03 -0.75 4.35 4.34 3iy2A1 LEU 71 HB2 -2.61 -0.03 -0.00 -0.04 1.64 -1.04 3iy2A1 LEU 71 HB3 -1.10 -0.05 0.14 -0.04 1.64 0.60 3iy2A1 LEU 71 HG -0.35 0.01 -0.37 -0.04 1.64 0.89 3iy2A1 LEU 71 HD13 -0.21 0.05 -0.06 -0.04 0.93 0.67 3iy2A1 LEU 71 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.52 3iy2A1 LYS 72 H -0.20 0.63 0.35 -0.55 8.42 8.65 3iy2A1 LYS 72 HA -0.18 0.34 1.08 -0.75 4.32 4.80 3iy2A1 LYS 72 HB2 -0.11 -0.05 -0.17 -0.04 1.87 1.50 3iy2A1 LYS 72 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.67 3iy2A1 LYS 72 HG2 -0.10 -0.03 -0.32 -0.04 1.46 0.97 3iy2A1 LYS 72 HG3 -0.10 0.14 0.00 -0.04 1.46 1.46 3iy2A1 LYS 72 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 3iy2A1 LYS 72 HD3 -0.06 -0.02 -0.10 -0.04 1.68 1.46 3iy2A1 LYS 72 HE2 -0.06 -0.01 -0.15 -0.04 2.99 2.73 3iy2A1 LYS 72 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.76 3iy2A1 ILE 73 H -0.19 0.52 0.25 -0.55 8.25 8.28 3iy2A1 ILE 73 HA -0.38 0.46 0.91 -0.75 4.18 4.41 3iy2A1 ILE 73 HB -0.22 -0.08 0.08 -0.04 1.89 1.62 3iy2A1 ILE 73 HG12 -0.46 0.04 -0.20 -0.04 1.49 0.83 3iy2A1 ILE 73 HG13 -0.26 -0.07 -0.39 -0.04 1.21 0.45 3iy2A1 ILE 73 HG23 -0.47 -0.01 -0.22 -0.04 0.93 0.19 3iy2A1 ILE 73 HD13 -0.23 -0.00 -0.15 -0.04 0.88 0.45 3iy2A1 ASN 74 H -0.18 0.52 0.21 -0.55 8.53 8.52 3iy2A1 ASN 74 HA -0.09 0.04 0.61 -0.75 4.76 4.56 3iy2A1 ASN 74 HB2 -0.06 -0.02 -0.01 -0.04 2.88 2.75 3iy2A1 ASN 74 HB3 -0.08 0.00 0.06 -0.04 2.79 2.74 3iy2A1 ASN 74 HD21 -0.05 -0.04 -0.05 -0.04 7.03 6.85 3iy2A1 ASN 74 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 3iy2A1 SER 75 H -0.13 0.11 -0.05 -0.55 8.46 7.84 3iy2A1 SER 75 HA -0.06 0.48 0.72 -0.75 4.49 4.87 3iy2A1 SER 75 HB2 -0.06 -0.10 0.09 -0.04 3.95 3.84 3iy2A1 SER 75 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 3iy2A1 LEU 76 H -0.06 0.56 -0.13 -0.55 8.37 8.19 3iy2A1 LEU 76 HA -0.09 0.03 0.47 -0.75 4.35 4.01 3iy2A1 LEU 76 HB2 -0.06 0.08 -0.14 -0.04 1.64 1.48 3iy2A1 LEU 76 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 3iy2A1 LEU 76 HG 0.03 0.01 -0.43 -0.04 1.64 1.20 3iy2A1 LEU 76 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 3iy2A1 LEU 76 HD23 0.01 0.00 -0.35 -0.04 0.89 0.51 3iy2A1 GLN 77 H -0.00 0.15 0.16 -0.55 8.47 8.23 3iy2A1 GLN 77 HA 0.02 0.19 0.83 -0.75 4.36 4.64 3iy2A1 GLN 77 HB2 0.04 -0.03 0.05 -0.04 2.15 2.18 3iy2A1 GLN 77 HB3 0.04 -0.03 0.11 -0.04 2.02 2.11 3iy2A1 GLN 77 HG2 -0.01 0.13 -0.19 -0.04 2.40 2.29 3iy2A1 GLN 77 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 3iy2A1 GLN 77 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 3iy2A1 GLN 77 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3iy2A1 PRO 78 HA 0.12 0.10 0.32 -0.51 4.44 4.47 3iy2A1 PRO 78 HB2 0.11 0.07 0.02 -0.04 2.28 2.44 3iy2A1 PRO 78 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 3iy2A1 PRO 78 HG2 0.07 -0.02 0.13 -0.04 2.03 2.17 3iy2A1 PRO 78 HG3 0.05 0.08 0.10 -0.04 2.03 2.22 3iy2A1 PRO 78 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 3iy2A1 PRO 78 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 3iy2A1 GLU 79 H 0.09 0.09 -0.11 -0.55 8.60 8.13 3iy2A1 GLU 79 HA 0.08 0.10 0.33 -0.75 4.29 4.04 3iy2A1 GLU 79 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 3iy2A1 GLU 79 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 3iy2A1 GLU 79 HG2 0.08 -0.14 -0.02 -0.04 2.34 2.22 3iy2A1 GLU 79 HG3 0.09 0.06 -0.08 -0.04 2.34 2.36 3iy2A1 ASP 80 H 0.14 0.25 -0.64 -0.55 8.40 7.59 3iy2A1 ASP 80 HA 0.16 0.12 0.29 -0.75 4.63 4.44 3iy2A1 ASP 80 HB2 0.15 0.10 -0.03 -0.04 2.71 2.89 3iy2A1 ASP 80 HB3 0.31 -0.01 0.05 -0.04 2.70 3.02 3iy2A1 PHE 81 H 0.21 0.25 -0.36 -0.55 8.34 7.88 3iy2A1 PHE 81 HA 0.13 0.12 0.61 -0.75 4.62 4.73 3iy2A1 PHE 81 HB2 0.06 0.10 0.18 -0.04 3.15 3.45 3iy2A1 PHE 81 HB3 0.06 -0.05 0.08 -0.04 3.06 3.10 3iy2A1 PHE 81 HD2 0.04 0.20 -0.00 -0.04 7.28 7.47 3iy2A1 PHE 81 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 3iy2A1 PHE 81 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 3iy2A1 GLY 82 H 0.23 0.42 0.40 -0.55 8.43 8.94 3iy2A1 GLY 82 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 3iy2A1 GLY 82 HA3 -0.11 0.15 0.54 -0.51 4.01 4.08 3iy2A1 SER 83 H -0.01 0.50 0.21 -0.55 8.46 8.62 3iy2A1 SER 83 HA 0.07 0.23 1.00 -0.75 4.49 5.04 3iy2A1 SER 83 HB2 0.02 -0.04 -0.00 -0.04 3.95 3.88 3iy2A1 SER 83 HB3 0.06 0.00 0.11 -0.04 3.93 4.06 3iy2A1 TYR 84 H 0.22 0.51 0.32 -0.55 8.29 8.79 3iy2A1 TYR 84 HA 0.17 0.35 0.94 -0.75 4.56 5.27 3iy2A1 TYR 84 HB2 0.09 -0.00 0.10 -0.04 3.06 3.21 3iy2A1 TYR 84 HB3 0.24 -0.02 -0.01 -0.04 2.98 3.15 3iy2A1 TYR 84 HD2 0.09 0.04 -0.07 -0.04 7.15 7.17 3iy2A1 TYR 84 HE2 0.16 0.04 -0.11 -0.04 6.85 6.90 3iy2A1 TYR 85 H 0.50 0.54 0.35 -0.55 8.29 9.12 3iy2A1 TYR 85 HA 0.26 0.07 0.81 -0.75 4.56 4.95 3iy2A1 TYR 85 HB2 0.31 -0.08 0.02 -0.04 3.06 3.27 3iy2A1 TYR 85 HB3 0.33 0.09 -0.02 -0.04 2.98 3.34 3iy2A1 TYR 85 HD2 0.08 0.14 -0.17 -0.04 7.15 7.17 3iy2A1 TYR 85 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 3iy2A1 CYS 86 H 0.18 0.04 0.16 -0.55 8.50 8.33 3iy2A1 CYS 86 HA -0.56 0.33 1.01 -0.75 4.58 4.61 3iy2A1 CYS 86 HB2 -1.03 0.06 0.02 -0.04 2.97 1.98 3iy2A1 CYS 86 HB3 -1.16 0.00 -0.05 -0.04 2.97 1.72 3iy2A1 GLN 87 H -0.34 0.49 0.26 -0.55 8.47 8.33 3iy2A1 GLN 87 HA -0.17 0.14 0.66 -0.75 4.36 4.23 3iy2A1 GLN 87 HB2 -0.61 0.01 -0.19 -0.04 2.15 1.32 3iy2A1 GLN 87 HB3 -0.23 -0.11 -0.10 -0.04 2.02 1.55 3iy2A1 GLN 87 HG2 -0.45 0.30 -0.19 -0.04 2.40 2.02 3iy2A1 GLN 87 HG3 -0.84 0.01 -0.51 -0.04 2.39 1.01 3iy2A1 GLN 87 HE21 -0.33 -0.04 -0.14 -0.04 6.97 6.41 3iy2A1 GLN 87 HE22 -0.40 -0.04 -0.36 -0.04 7.69 6.85 3iy2A1 HIS 88 H -0.09 0.45 0.23 -0.55 8.41 8.46 3iy2A1 HIS 88 HA -0.10 0.14 0.86 -0.75 4.63 4.78 3iy2A1 HIS 88 HB2 0.06 0.00 0.16 -0.04 3.26 3.45 3iy2A1 HIS 88 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 3iy2A1 HIS 88 HD2 0.02 -0.00 -0.06 -0.04 6.97 6.88 3iy2A1 HIS 88 HE1 0.01 0.35 -0.03 -0.04 7.75 8.03 3iy2A1 HIS 89 H 0.23 0.61 0.07 -0.55 8.41 8.77 3iy2A1 HIS 89 HA 0.05 0.19 0.59 -0.75 4.63 4.71 3iy2A1 HIS 89 HB2 -0.22 0.06 -0.13 -0.04 3.26 2.93 3iy2A1 HIS 89 HB3 -0.04 -0.10 -0.09 -0.04 3.20 2.93 3iy2A1 HIS 89 HD2 -1.33 0.04 -0.05 -0.04 6.97 5.58 3iy2A1 HIS 89 HE1 -0.14 -0.01 0.01 -0.04 7.75 7.57 3iy2A1 TYR 90 H 0.54 0.24 -0.10 -0.55 8.29 8.42 3iy2A1 TYR 90 HA -0.20 0.10 1.02 -0.75 4.56 4.73 3iy2A1 TYR 90 HB2 0.30 0.04 0.15 -0.04 3.06 3.52 3iy2A1 TYR 90 HB3 0.12 0.03 0.24 -0.04 2.98 3.33 3iy2A1 TYR 90 HD2 0.19 -0.00 0.01 -0.04 7.15 7.31 3iy2A1 TYR 90 HE2 0.20 -0.06 -0.03 -0.04 6.85 6.92 3iy2A1 ALA 91 H -0.30 0.08 -0.11 -0.55 8.40 7.52 3iy2A1 ALA 91 HA -0.21 -0.07 0.30 -0.75 4.34 3.61 3iy2A1 ALA 91 HB3 -0.41 0.05 -0.05 -0.04 1.41 0.95 3iy2A1 THR 92 H -0.21 0.04 0.11 -0.55 8.28 7.67 3iy2A1 THR 92 HA -1.03 0.03 0.49 -0.75 4.39 3.12 3iy2A1 THR 92 HB -0.33 0.01 0.07 -0.04 4.32 4.03 3iy2A1 THR 92 HG23 -0.25 -0.01 -0.00 -0.04 1.22 0.91 3iy2A1 PRO 93 HA -0.40 -0.04 0.35 -0.51 4.44 3.84 3iy2A1 PRO 93 HB2 -0.05 0.04 -0.69 -0.04 2.28 1.54 3iy2A1 PRO 93 HB3 -0.08 0.02 -0.10 -0.04 2.02 1.81 3iy2A1 PRO 93 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3iy2A1 PRO 93 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.96 3iy2A1 PRO 93 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 3iy2A1 PRO 93 HD3 -0.06 0.09 0.33 -0.04 3.65 3.97 3iy2A1 TYR 94 H -0.38 0.05 0.13 -0.55 8.29 7.54 3iy2A1 TYR 94 HA -0.67 0.18 0.48 -0.75 4.56 3.81 3iy2A1 TYR 94 HB2 -0.20 -0.08 0.11 -0.04 3.06 2.85 3iy2A1 TYR 94 HB3 -0.29 0.24 0.10 -0.04 2.98 3.00 3iy2A1 TYR 94 HD2 -0.04 0.05 -0.12 -0.04 7.15 7.00 3iy2A1 TYR 94 HE2 -0.11 -0.05 -0.28 -0.04 6.85 6.36 3iy2A1 THR 95 H -1.14 0.26 0.30 -0.55 8.28 7.15 3iy2A1 THR 95 HA -0.00 0.11 0.81 -0.75 4.39 4.56 3iy2A1 THR 95 HB 0.19 -0.01 0.06 -0.04 4.32 4.52 3iy2A1 THR 95 HG23 0.12 0.03 0.05 -0.04 1.22 1.38 3iy2A1 PHE 96 H 0.23 0.18 0.19 -0.55 8.34 8.37 3iy2A1 PHE 96 HA 0.02 0.17 0.73 -0.75 4.62 4.79 3iy2A1 PHE 96 HB2 -0.00 -0.05 0.08 -0.04 3.15 3.14 3iy2A1 PHE 96 HB3 0.07 0.17 0.01 -0.04 3.06 3.27 3iy2A1 PHE 96 HD2 -0.02 0.04 -0.08 -0.04 7.28 7.18 3iy2A1 PHE 96 HE2 -0.26 -0.02 -0.14 -0.04 7.38 6.92 3iy2A1 PHE 96 HZ -0.36 -0.02 -0.12 -0.04 7.32 6.77 3iy2A1 GLY 97 H 0.28 0.52 0.28 -0.55 8.43 8.96 3iy2A1 GLY 97 HA2 0.15 0.17 0.56 -0.51 4.01 4.38 3iy2A1 GLY 97 HA3 0.16 -0.08 0.27 -0.51 4.01 3.85 3iy2A1 GLY 98 H 0.12 0.08 0.16 -0.55 8.43 8.25 3iy2A1 GLY 98 HA2 0.15 0.07 0.26 -0.51 4.01 3.98 3iy2A1 GLY 98 HA3 0.10 0.02 0.38 -0.51 4.01 4.00 3iy2A1 GLY 99 H 0.07 -0.13 -0.32 -0.55 8.43 7.51 3iy2A1 GLY 99 HA2 -0.35 0.30 0.46 -0.51 4.01 3.91 3iy2A1 GLY 99 HA3 -0.32 0.15 0.73 -0.51 4.01 4.06 3iy2A1 THR 100 H -0.06 0.39 0.23 -0.55 8.28 8.29 3iy2A1 THR 100 HA 0.03 0.37 0.93 -0.75 4.39 4.97 3iy2A1 THR 100 HB 0.10 -0.15 0.11 -0.04 4.32 4.34 3iy2A1 THR 100 HG23 0.02 -0.01 -0.37 -0.04 1.22 0.82 3iy2A1 LYS 101 H 0.04 0.56 0.29 -0.55 8.42 8.76 3iy2A1 LYS 101 HA 0.10 0.15 0.86 -0.75 4.32 4.67 3iy2A1 LYS 101 HB2 0.05 -0.00 0.06 -0.04 1.87 1.93 3iy2A1 LYS 101 HB3 0.05 -0.03 0.21 -0.04 1.79 1.98 3iy2A1 LYS 101 HG2 0.08 -0.04 -0.42 -0.04 1.46 1.03 3iy2A1 LYS 101 HG3 0.09 0.03 -0.12 -0.04 1.46 1.43 3iy2A1 LYS 101 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 3iy2A1 LYS 101 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.59 3iy2A1 LYS 101 HE2 0.08 0.01 -0.07 -0.04 2.99 2.97 3iy2A1 LYS 101 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.93 3iy2A1 LEU 102 H 0.20 0.66 0.43 -0.55 8.37 9.11 3iy2A1 LEU 102 HA 0.07 0.21 0.84 -0.75 4.35 4.71 3iy2A1 LEU 102 HB2 0.08 -0.01 0.01 -0.04 1.64 1.68 3iy2A1 LEU 102 HB3 0.32 0.07 0.27 -0.04 1.64 2.26 3iy2A1 LEU 102 HG 0.19 -0.07 -0.25 -0.04 1.64 1.48 3iy2A1 LEU 102 HD13 0.05 0.01 -0.21 -0.04 0.93 0.73 3iy2A1 LEU 102 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3iy2A1 GLU 103 H 0.05 0.48 0.22 -0.55 8.60 8.81 3iy2A1 GLU 103 HA 0.07 0.15 0.97 -0.75 4.29 4.73 3iy2A1 GLU 103 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 3iy2A1 GLU 103 HB3 0.04 -0.00 -0.13 -0.04 1.99 1.86 3iy2A1 GLU 103 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 3iy2A1 GLU 103 HG3 0.01 -0.06 -0.13 -0.04 2.34 2.13 3iy2A1 ILE 104 H -0.03 0.13 0.13 -0.55 8.25 7.92 3iy2A1 ILE 104 HA 0.01 0.24 0.65 -0.75 4.18 4.33 3iy2A1 ILE 104 HB -0.07 -0.04 0.12 -0.04 1.89 1.85 3iy2A1 ILE 104 HG12 0.09 -0.05 -0.05 -0.04 1.49 1.43 3iy2A1 ILE 104 HG13 0.05 0.03 0.02 -0.04 1.21 1.26 3iy2A1 ILE 104 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 3iy2A1 ILE 104 HD13 0.08 0.02 -0.24 -0.04 0.88 0.70 3iy2A1 LYS 105 H -0.00 0.85 0.37 -0.55 8.42 9.08 3iy2A1 LYS 105 HA -0.01 0.02 0.58 -0.75 4.32 4.15 3iy2A1 LYS 105 HB2 -0.01 -0.00 -0.15 -0.04 1.87 1.67 3iy2A1 LYS 105 HB3 -0.01 -0.09 -0.04 -0.04 1.79 1.61 3iy2A1 LYS 105 HG2 -0.01 0.00 -0.10 -0.04 1.46 1.31 3iy2A1 LYS 105 HG3 -0.01 0.01 0.02 -0.04 1.46 1.45 3iy2A1 LYS 105 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 3iy2A1 LYS 105 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.49 3iy2A1 LYS 105 HE2 -0.01 0.05 -0.13 -0.04 2.99 2.86 3iy2A1 LYS 105 HE3 -0.01 -0.07 -0.33 -0.04 2.99 2.54 3iy2A1 ARG 106 H -0.02 0.19 0.21 -0.55 8.46 8.29 3iy2A1 ARG 106 HA -0.01 0.11 0.73 -0.75 4.34 4.41 3iy2A1 ARG 106 HB2 -0.03 0.03 -0.19 -0.04 1.90 1.67 3iy2A1 ARG 106 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 3iy2A1 ARG 106 HG2 -0.02 -0.04 0.10 -0.04 1.67 1.67 3iy2A1 ARG 106 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.62 3iy2A1 ARG 106 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3iy2A1 ARG 106 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3iy2A1 ALA 107 H -0.01 0.11 0.05 -0.55 8.40 8.00 3iy2A1 ALA 107 HA -0.01 0.20 0.58 -0.75 4.34 4.35 3iy2A1 ALA 107 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46