============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 33 1.040 45.655 -52.049 131.660 -99.200 -91.000 TRP6 33 1.020 47.635 -50.907 132.077 -99.200 -91.000 TYR 34 0.840 47.484 -57.978 125.970 -99.200 -91.000 TYR 47 0.840 37.564 -57.477 126.880 -99.200 -91.000 PHE 60 1.000 45.263 -59.208 138.183 -99.200 -91.000 PHE 69 1.000 43.177 -44.937 128.821 -99.200 -91.000 PHE 71 1.000 46.414 -54.635 136.356 -99.200 -91.000 TYR 84 0.840 51.158 -57.134 135.895 -99.200 -91.000 TYR 85 0.840 55.178 -56.208 128.132 -99.200 -91.000 TYR 92 0.840 45.278 -51.528 112.709 -99.200 -91.000 PHE 96 1.000 51.643 -55.178 122.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy6A1 LEU 1 HA 0.00 -0.00 0.14 -0.75 4.35 3.73 3iy6A1 LEU 1 HB2 0.02 -0.03 -0.03 -0.04 1.64 1.55 3iy6A1 LEU 1 HB3 0.02 -0.09 0.15 -0.04 1.64 1.68 3iy6A1 LEU 1 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 3iy6A1 LEU 1 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 3iy6A1 LEU 1 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3iy6A1 MET 2 H 0.03 0.19 0.12 -0.55 8.47 8.26 3iy6A1 MET 2 HA 0.03 0.40 0.95 -0.75 4.52 5.16 3iy6A1 MET 2 HB2 -0.00 -0.02 -0.47 -0.04 2.15 1.61 3iy6A1 MET 2 HB3 0.04 -0.08 -0.33 -0.04 2.03 1.62 3iy6A1 MET 2 HG2 -0.04 -0.12 -0.26 -0.04 2.63 2.17 3iy6A1 MET 2 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.53 3iy6A1 MET 2 HE3 -0.01 -0.02 -0.32 -0.04 2.10 1.70 3iy6A1 THR 3 H 0.06 0.37 0.32 -0.55 8.28 8.48 3iy6A1 THR 3 HA 0.05 0.12 0.88 -0.75 4.39 4.69 3iy6A1 THR 3 HB 0.05 0.01 0.14 -0.04 4.32 4.48 3iy6A1 THR 3 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.05 3iy6A1 GLN 4 H 0.07 0.19 0.20 -0.55 8.47 8.39 3iy6A1 GLN 4 HA 0.13 0.41 1.14 -0.75 4.36 5.28 3iy6A1 GLN 4 HB2 0.11 -0.20 -0.02 -0.04 2.15 2.00 3iy6A1 GLN 4 HB3 0.09 0.03 0.07 -0.04 2.02 2.16 3iy6A1 GLN 4 HG2 0.15 0.16 -0.27 -0.04 2.40 2.39 3iy6A1 GLN 4 HG3 0.25 0.15 -0.06 -0.04 2.39 2.69 3iy6A1 GLN 4 HE21 0.19 0.19 -0.38 -0.04 6.97 6.93 3iy6A1 GLN 4 HE22 0.24 0.09 -0.23 -0.04 7.69 7.75 3iy6A1 ILE 5 H 0.11 0.59 0.30 -0.55 8.25 8.71 3iy6A1 ILE 5 HA 0.05 0.05 0.68 -0.75 4.18 4.21 3iy6A1 ILE 5 HB 0.04 0.02 0.04 -0.04 1.89 1.95 3iy6A1 ILE 5 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.42 3iy6A1 ILE 5 HG13 0.04 0.06 -0.32 -0.04 1.21 0.96 3iy6A1 ILE 5 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3iy6A1 ILE 5 HD13 0.03 -0.04 0.07 -0.04 0.88 0.89 3iy6A1 PRO 6 HA 0.03 0.02 0.42 -0.51 4.44 4.40 3iy6A1 PRO 6 HB2 0.02 0.08 0.11 -0.04 2.28 2.44 3iy6A1 PRO 6 HB3 0.02 -0.00 0.15 -0.04 2.02 2.14 3iy6A1 PRO 6 HG2 0.02 0.02 -0.20 -0.04 2.03 1.83 3iy6A1 PRO 6 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3iy6A1 PRO 6 HD2 0.03 0.06 0.41 -0.04 3.68 4.14 3iy6A1 PRO 6 HD3 0.02 0.12 0.30 -0.04 3.65 4.04 3iy6A1 ALA 7 H 0.02 0.06 0.21 -0.55 8.40 8.14 3iy6A1 ALA 7 HA 0.03 0.30 0.67 -0.75 4.34 4.58 3iy6A1 ALA 7 HB3 0.02 -0.01 0.16 -0.04 1.41 1.53 3iy6A1 SER 8 H 0.02 0.06 0.15 -0.55 8.46 8.14 3iy6A1 SER 8 HA 0.02 0.26 0.93 -0.75 4.49 4.95 3iy6A1 SER 8 HB2 0.02 -0.01 0.01 -0.04 3.95 3.92 3iy6A1 SER 8 HB3 0.01 -0.05 0.07 -0.04 3.93 3.93 3iy6A1 MET 9 H 0.02 0.45 0.13 -0.55 8.47 8.52 3iy6A1 MET 9 HA 0.00 0.10 0.79 -0.75 4.52 4.66 3iy6A1 MET 9 HB2 0.00 0.06 -0.35 -0.04 2.15 1.82 3iy6A1 MET 9 HB3 0.01 0.01 -0.08 -0.04 2.03 1.93 3iy6A1 MET 9 HG2 -0.04 -0.01 -0.10 -0.04 2.63 2.43 3iy6A1 MET 9 HG3 -0.02 -0.05 -0.17 -0.04 2.56 2.28 3iy6A1 MET 9 HE3 -0.04 -0.02 0.02 -0.04 2.10 2.02 3iy6A1 SER 10 H 0.00 0.12 0.08 -0.55 8.46 8.11 3iy6A1 SER 10 HA 0.01 0.24 0.83 -0.75 4.49 4.82 3iy6A1 SER 10 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 3iy6A1 SER 10 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 3iy6A1 ILE 11 H 0.00 0.61 0.39 -0.55 8.25 8.70 3iy6A1 ILE 11 HA -0.02 0.12 0.78 -0.75 4.18 4.31 3iy6A1 ILE 11 HB -0.03 0.03 0.03 -0.04 1.89 1.89 3iy6A1 ILE 11 HG12 0.00 -0.01 -0.18 -0.04 1.49 1.26 3iy6A1 ILE 11 HG13 -0.02 0.07 -0.46 -0.04 1.21 0.76 3iy6A1 ILE 11 HG23 -0.02 0.08 -0.40 -0.04 0.93 0.54 3iy6A1 ILE 11 HD13 -0.04 -0.00 -0.27 -0.04 0.88 0.52 3iy6A1 SER 12 H -0.02 0.15 0.15 -0.55 8.46 8.19 3iy6A1 SER 12 HA -0.01 0.19 0.87 -0.75 4.49 4.79 3iy6A1 SER 12 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.96 3iy6A1 SER 12 HB3 -0.01 0.09 0.06 -0.04 3.93 4.04 3iy6A1 VAL 13 H -0.01 0.17 0.17 -0.55 8.24 8.02 3iy6A1 VAL 13 HA -0.01 0.13 0.35 -0.75 4.13 3.84 3iy6A1 VAL 13 HB -0.01 -0.03 0.16 -0.04 2.12 2.21 3iy6A1 VAL 13 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 3iy6A1 VAL 13 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 3iy6A1 GLY 14 H -0.03 0.66 0.28 -0.55 8.43 8.79 3iy6A1 GLY 14 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.80 3iy6A1 GLY 14 HA3 -0.03 0.11 0.59 -0.51 4.01 4.17 3iy6A1 ASP 15 H -0.03 0.44 -0.56 -0.55 8.40 7.69 3iy6A1 ASP 15 HA -0.04 0.02 0.38 -0.75 4.63 4.23 3iy6A1 ASP 15 HB2 -0.04 0.38 0.13 -0.04 2.71 3.15 3iy6A1 ASP 15 HB3 -0.05 0.16 -0.01 -0.04 2.70 2.76 3iy6A1 ARG 16 H -0.06 0.07 0.24 -0.55 8.46 8.16 3iy6A1 ARG 16 HA -0.12 0.36 0.82 -0.75 4.34 4.65 3iy6A1 ARG 16 HB2 -0.09 0.11 0.16 -0.04 1.90 2.04 3iy6A1 ARG 16 HB3 -0.08 -0.13 0.12 -0.04 1.80 1.67 3iy6A1 ARG 16 HG2 -0.12 -0.02 -0.19 -0.04 1.67 1.29 3iy6A1 ARG 16 HG3 -0.15 0.14 0.05 -0.04 1.67 1.66 3iy6A1 ARG 16 HD2 -0.10 -0.03 -0.05 -0.04 3.22 3.00 3iy6A1 ARG 16 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 3iy6A1 VAL 17 H -0.18 0.49 0.32 -0.55 8.24 8.33 3iy6A1 VAL 17 HA -0.09 0.12 0.57 -0.75 4.13 3.97 3iy6A1 VAL 17 HB -0.09 0.05 -0.29 -0.04 2.12 1.75 3iy6A1 VAL 17 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 3iy6A1 VAL 17 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 3iy6A1 THR 18 H -0.09 0.28 0.15 -0.55 8.28 8.07 3iy6A1 THR 18 HA -0.18 0.39 0.94 -0.75 4.39 4.79 3iy6A1 THR 18 HB -0.06 -0.04 0.09 -0.04 4.32 4.27 3iy6A1 THR 18 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 3iy6A1 MET 19 H -0.14 0.58 0.30 -0.55 8.47 8.67 3iy6A1 MET 19 HA -0.00 0.42 1.61 -0.75 4.52 5.79 3iy6A1 MET 19 HB2 0.10 0.05 0.16 -0.04 2.15 2.41 3iy6A1 MET 19 HB3 0.01 0.15 0.39 -0.04 2.03 2.53 3iy6A1 MET 19 HG2 -0.05 0.02 -0.13 -0.04 2.63 2.43 3iy6A1 MET 19 HG3 -0.08 -0.07 -0.06 -0.04 2.56 2.30 3iy6A1 MET 19 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.98 3iy6A1 ASN 20 H 0.14 0.56 0.35 -0.55 8.53 9.03 3iy6A1 ASN 20 HA 0.35 0.31 1.38 -0.75 4.76 6.04 3iy6A1 ASN 20 HB2 0.11 -0.02 0.04 -0.04 2.88 2.97 3iy6A1 ASN 20 HB3 0.15 0.03 0.09 -0.04 2.79 3.02 3iy6A1 ASN 20 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 3iy6A1 ASN 20 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 3iy6A1 CYS 21 H 0.35 0.62 0.49 -0.55 8.50 9.42 3iy6A1 CYS 21 HA 0.16 0.41 1.16 -0.75 4.58 5.55 3iy6A1 CYS 21 HB2 0.10 -0.03 -0.00 -0.04 2.97 3.00 3iy6A1 CYS 21 HB3 0.05 0.00 -0.03 -0.04 2.97 2.96 3iy6A1 LYS 22 H 0.09 0.33 0.41 -0.55 8.42 8.70 3iy6A1 LYS 22 HA 0.10 0.59 1.24 -0.75 4.32 5.49 3iy6A1 LYS 22 HB2 0.06 -0.08 0.09 -0.04 1.87 1.89 3iy6A1 LYS 22 HB3 0.05 0.06 0.01 -0.04 1.79 1.87 3iy6A1 LYS 22 HG2 0.04 0.03 -0.10 -0.04 1.46 1.40 3iy6A1 LYS 22 HG3 0.07 -0.05 -0.28 -0.04 1.46 1.15 3iy6A1 LYS 22 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 3iy6A1 LYS 22 HD3 0.03 0.02 -0.06 -0.04 1.68 1.62 3iy6A1 LYS 22 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 3iy6A1 LYS 22 HE3 0.04 -0.00 -0.10 -0.04 2.99 2.88 3iy6A1 ALA 23 H 0.09 0.37 0.37 -0.55 8.40 8.68 3iy6A1 ALA 23 HA 0.05 0.35 0.90 -0.75 4.34 4.89 3iy6A1 ALA 23 HB3 0.11 -0.03 0.09 -0.04 1.41 1.55 3iy6A1 SER 24 H 0.03 0.39 0.18 -0.55 8.46 8.51 3iy6A1 SER 24 HA 0.03 0.02 0.31 -0.75 4.49 4.10 3iy6A1 SER 24 HB2 0.02 0.07 0.08 -0.04 3.95 4.07 3iy6A1 SER 24 HB3 0.02 -0.06 0.02 -0.04 3.93 3.87 3iy6A1 GLN 25 H 0.03 0.15 -0.09 -0.55 8.47 8.01 3iy6A1 GLN 25 HA 0.03 0.17 0.58 -0.75 4.36 4.38 3iy6A1 GLN 25 HB2 0.02 0.04 -0.05 -0.04 2.15 2.12 3iy6A1 GLN 25 HB3 0.02 -0.15 0.17 -0.04 2.02 2.02 3iy6A1 GLN 25 HG2 0.02 0.06 0.05 -0.04 2.40 2.48 3iy6A1 GLN 25 HG3 0.02 -0.05 -0.55 -0.04 2.39 1.77 3iy6A1 GLN 25 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3iy6A1 GLN 25 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 3iy6A1 ASN 26 H 0.03 0.11 0.12 -0.55 8.53 8.24 3iy6A1 ASN 26 HA 0.07 0.27 0.42 -0.75 4.76 4.77 3iy6A1 ASN 26 HB2 0.03 0.02 0.16 -0.04 2.88 3.04 3iy6A1 ASN 26 HB3 0.04 -0.08 0.06 -0.04 2.79 2.77 3iy6A1 ASN 26 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3iy6A1 ASN 26 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 3iy6A1 VAL 27 H 0.13 0.31 0.26 -0.55 8.24 8.39 3iy6A1 VAL 27 HA 0.03 0.19 0.80 -0.75 4.13 4.39 3iy6A1 VAL 27 HB -0.02 -0.12 0.14 -0.04 2.12 2.08 3iy6A1 VAL 27 HG13 0.02 0.09 -0.23 -0.04 0.97 0.81 3iy6A1 VAL 27 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 3iy6A1 ASP 28 H 0.11 0.03 0.11 -0.55 8.40 8.09 3iy6A1 ASP 28 HA 0.10 -0.00 0.40 -0.75 4.63 4.38 3iy6A1 ASP 28 HB2 0.04 0.08 -0.12 -0.04 2.71 2.67 3iy6A1 ASP 28 HB3 0.05 0.03 0.10 -0.04 2.70 2.85 3iy6A1 SER 29 H 0.04 0.14 0.25 -0.55 8.46 8.34 3iy6A1 SER 29 HA 0.17 0.26 0.82 -0.75 4.49 4.99 3iy6A1 SER 29 HB2 0.04 -0.03 0.02 -0.04 3.95 3.93 3iy6A1 SER 29 HB3 0.06 0.12 0.05 -0.04 3.93 4.12 3iy6A1 ASN 30 H -0.07 0.52 0.05 -0.55 8.53 8.47 3iy6A1 ASN 30 HA -0.08 0.09 0.63 -0.75 4.76 4.65 3iy6A1 ASN 30 HB2 -0.07 -0.08 -0.03 -0.04 2.88 2.66 3iy6A1 ASN 30 HB3 -0.03 0.06 0.02 -0.04 2.79 2.79 3iy6A1 ASN 30 HD21 -0.01 -0.02 0.15 -0.04 7.03 7.11 3iy6A1 ASN 30 HD22 -0.02 -0.02 0.09 -0.04 7.74 7.75 3iy6A1 VAL 31 H -0.23 0.41 0.03 -0.55 8.24 7.90 3iy6A1 VAL 31 HA -0.35 0.35 1.14 -0.75 4.13 4.51 3iy6A1 VAL 31 HB -0.78 -0.02 -0.10 -0.04 2.12 1.18 3iy6A1 VAL 31 HG13 -0.64 -0.00 -0.20 -0.04 0.97 0.08 3iy6A1 VAL 31 HG23 -0.95 -0.02 -0.45 -0.04 0.95 -0.52 3iy6A1 ASP 32 H -0.31 0.67 0.35 -0.55 8.40 8.57 3iy6A1 ASP 32 HA -0.12 0.21 0.96 -0.75 4.63 4.93 3iy6A1 ASP 32 HB2 -0.20 0.13 0.26 -0.04 2.71 2.85 3iy6A1 ASP 32 HB3 -0.05 -0.18 0.07 -0.04 2.70 2.50 3iy6A1 TRP 33 H -0.10 0.48 0.35 -0.55 7.97 8.16 3iy6A1 TRP 33 HA -0.05 0.32 1.11 -0.75 4.62 5.24 3iy6A1 TRP 33 HB2 -0.17 -0.14 0.10 -0.04 3.23 2.97 3iy6A1 TRP 33 HB3 -0.32 0.05 -0.06 -0.04 3.23 2.86 3iy6A1 TRP 33 HD1 0.04 -0.02 -0.25 -0.04 7.22 6.95 3iy6A1 TRP 33 HE1 0.14 0.08 -0.20 -0.04 10.20 10.18 3iy6A1 TRP 33 HE3 -0.00 0.05 -0.23 -0.04 7.59 7.37 3iy6A1 TRP 33 HZ2 0.19 -0.02 -0.50 -0.04 7.44 7.08 3iy6A1 TRP 33 HZ3 0.09 -0.03 -0.30 -0.04 7.13 6.84 3iy6A1 TRP 33 HH2 0.13 -0.02 -0.36 -0.04 7.19 6.89 3iy6A1 TYR 34 H 0.34 0.72 0.39 -0.55 8.29 9.19 3iy6A1 TYR 34 HA 0.06 0.32 1.10 -0.75 4.56 5.29 3iy6A1 TYR 34 HB2 0.22 -0.02 0.02 -0.04 3.06 3.24 3iy6A1 TYR 34 HB3 0.08 -0.01 -0.08 -0.04 2.98 2.93 3iy6A1 TYR 34 HD2 0.11 0.06 -0.44 -0.04 7.15 6.83 3iy6A1 TYR 34 HE2 -0.03 -0.02 -0.23 -0.04 6.85 6.53 3iy6A1 GLN 35 H 0.05 0.55 0.30 -0.55 8.47 8.82 3iy6A1 GLN 35 HA -0.39 0.19 0.74 -0.75 4.36 4.15 3iy6A1 GLN 35 HB2 -0.24 -0.03 -0.12 -0.04 2.15 1.72 3iy6A1 GLN 35 HB3 -0.14 -0.02 0.05 -0.04 2.02 1.87 3iy6A1 GLN 35 HG2 -0.40 0.02 -0.27 -0.04 2.40 1.71 3iy6A1 GLN 35 HG3 -0.91 0.01 -0.17 -0.04 2.39 1.27 3iy6A1 GLN 35 HE21 0.09 0.02 -0.12 -0.04 6.97 6.93 3iy6A1 GLN 35 HE22 -0.00 0.13 -0.32 -0.04 7.69 7.46 3iy6A1 GLN 36 H -0.04 0.73 0.13 -0.55 8.47 8.75 3iy6A1 GLN 36 HA 0.00 0.21 0.97 -0.75 4.36 4.78 3iy6A1 GLN 36 HB2 0.08 -0.07 -0.02 -0.04 2.15 2.09 3iy6A1 GLN 36 HB3 0.16 -0.06 0.20 -0.04 2.02 2.28 3iy6A1 GLN 36 HG2 0.02 -0.03 -0.20 -0.04 2.40 2.15 3iy6A1 GLN 36 HG3 -0.01 0.20 -0.22 -0.04 2.39 2.32 3iy6A1 GLN 36 HE21 -0.08 -0.09 0.01 -0.04 6.97 6.77 3iy6A1 GLN 36 HE22 -0.05 0.27 0.12 -0.04 7.69 7.98 3iy6A1 LYS 37 H -0.02 0.19 -0.16 -0.55 8.42 7.87 3iy6A1 LYS 37 HA -0.02 0.13 0.54 -0.75 4.32 4.22 3iy6A1 LYS 37 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.78 3iy6A1 LYS 37 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3iy6A1 LYS 37 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.37 3iy6A1 LYS 37 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.34 3iy6A1 LYS 37 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 3iy6A1 LYS 37 HD3 0.02 0.11 0.08 -0.04 1.68 1.86 3iy6A1 LYS 37 HE2 0.04 -0.04 0.03 -0.04 2.99 2.98 3iy6A1 LYS 37 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3iy6A1 THR 38 H 0.01 0.13 0.15 -0.55 8.28 8.03 3iy6A1 THR 38 HA 0.01 0.03 0.51 -0.75 4.39 4.19 3iy6A1 THR 38 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 3iy6A1 THR 38 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24 3iy6A1 GLY 39 H 0.00 0.10 0.19 -0.55 8.43 8.18 3iy6A1 GLY 39 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 3iy6A1 GLY 39 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 3iy6A1 GLN 40 H -0.01 0.34 -0.00 -0.55 8.47 8.25 3iy6A1 GLN 40 HA -0.01 0.08 0.74 -0.75 4.36 4.41 3iy6A1 GLN 40 HB2 -0.01 0.08 -0.17 -0.04 2.15 2.02 3iy6A1 GLN 40 HB3 -0.01 -0.07 0.09 -0.04 2.02 2.00 3iy6A1 GLN 40 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 3iy6A1 GLN 40 HG3 -0.00 0.09 -0.76 -0.04 2.39 1.68 3iy6A1 GLN 40 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 3iy6A1 GLN 40 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 3iy6A1 SER 41 H -0.02 0.07 0.14 -0.55 8.46 8.10 3iy6A1 SER 41 HA -0.05 0.07 0.54 -0.75 4.49 4.29 3iy6A1 SER 41 HB2 -0.03 0.15 0.02 -0.04 3.95 4.05 3iy6A1 SER 41 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.95 3iy6A1 PRO 42 HA 0.00 0.25 0.59 -0.51 4.44 4.78 3iy6A1 PRO 42 HB2 -0.14 -0.03 -0.10 -0.04 2.28 1.97 3iy6A1 PRO 42 HB3 -0.04 0.00 -0.07 -0.04 2.02 1.87 3iy6A1 PRO 42 HG2 -0.31 0.01 0.01 -0.04 2.03 1.70 3iy6A1 PRO 42 HG3 -0.17 0.07 0.01 -0.04 2.03 1.90 3iy6A1 PRO 42 HD2 -0.12 0.07 0.18 -0.04 3.68 3.76 3iy6A1 PRO 42 HD3 -0.11 0.12 0.24 -0.04 3.65 3.86 3iy6A1 ASN 43 H 0.11 0.33 0.32 -0.55 8.53 8.75 3iy6A1 ASN 43 HA 0.10 0.14 0.85 -0.75 4.76 5.09 3iy6A1 ASN 43 HB2 0.02 0.01 0.10 -0.04 2.88 2.96 3iy6A1 ASN 43 HB3 0.02 0.07 -0.08 -0.04 2.79 2.76 3iy6A1 ASN 43 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 3iy6A1 ASN 43 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 3iy6A1 LEU 44 H 0.09 0.13 0.14 -0.55 8.37 8.19 3iy6A1 LEU 44 HA -0.26 0.14 0.64 -0.75 4.35 4.12 3iy6A1 LEU 44 HB2 0.12 -0.01 0.03 -0.04 1.64 1.74 3iy6A1 LEU 44 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 3iy6A1 LEU 44 HG -0.00 0.01 -0.36 -0.04 1.64 1.25 3iy6A1 LEU 44 HD13 -0.34 0.03 -0.06 -0.04 0.93 0.52 3iy6A1 LEU 44 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 3iy6A1 LEU 45 H -0.16 0.37 0.33 -0.55 8.37 8.37 3iy6A1 LEU 45 HA -0.09 0.19 0.90 -0.75 4.35 4.59 3iy6A1 LEU 45 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.60 3iy6A1 LEU 45 HB3 -0.15 -0.01 -0.05 -0.04 1.64 1.39 3iy6A1 LEU 45 HG -0.15 0.01 -0.26 -0.04 1.64 1.20 3iy6A1 LEU 45 HD13 -0.23 -0.01 -0.25 -0.04 0.93 0.39 3iy6A1 LEU 45 HD23 -0.40 0.03 -0.12 -0.04 0.89 0.35 3iy6A1 ILE 46 H 0.05 0.21 0.31 -0.55 8.25 8.27 3iy6A1 ILE 46 HA 0.08 0.39 1.02 -0.75 4.18 4.91 3iy6A1 ILE 46 HB 0.32 -0.10 -0.06 -0.04 1.89 2.01 3iy6A1 ILE 46 HG12 0.16 -0.04 -0.42 -0.04 1.49 1.15 3iy6A1 ILE 46 HG13 0.09 0.09 -0.49 -0.04 1.21 0.87 3iy6A1 ILE 46 HG23 0.21 0.01 -0.50 -0.04 0.93 0.61 3iy6A1 ILE 46 HD13 0.26 -0.01 -0.52 -0.04 0.88 0.57 3iy6A1 TYR 47 H -0.20 0.69 0.25 -0.55 8.29 8.48 3iy6A1 TYR 47 HA -0.05 0.08 0.75 -0.75 4.56 4.59 3iy6A1 TYR 47 HB2 -0.03 -0.00 0.04 -0.04 3.06 3.02 3iy6A1 TYR 47 HB3 -0.05 0.01 -0.14 -0.04 2.98 2.76 3iy6A1 TYR 47 HD2 -0.01 -0.02 -0.21 -0.04 7.15 6.87 3iy6A1 TYR 47 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.69 3iy6A1 LYS 48 H 0.02 0.18 0.08 -0.55 8.42 8.15 3iy6A1 LYS 48 HA 0.01 0.03 0.35 -0.75 4.32 3.96 3iy6A1 LYS 48 HB2 0.06 -0.04 -0.18 -0.04 1.87 1.67 3iy6A1 LYS 48 HB3 -0.13 0.11 0.17 -0.04 1.79 1.89 3iy6A1 LYS 48 HG2 -0.00 0.00 0.23 -0.04 1.46 1.66 3iy6A1 LYS 48 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 3iy6A1 LYS 48 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 3iy6A1 LYS 48 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 3iy6A1 LYS 48 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 3iy6A1 LYS 48 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3iy6A1 ALA 49 H -0.03 0.20 -0.02 -0.55 8.40 8.00 3iy6A1 ALA 49 HA 0.05 0.14 0.34 -0.75 4.34 4.12 3iy6A1 ALA 49 HB3 0.09 0.01 -0.04 -0.04 1.41 1.42 3iy6A1 SER 50 H -0.00 0.19 -0.58 -0.55 8.46 7.51 3iy6A1 SER 50 HA 0.11 0.12 0.88 -0.75 4.49 4.84 3iy6A1 SER 50 HB2 0.04 0.00 -0.01 -0.04 3.95 3.94 3iy6A1 SER 50 HB3 0.04 -0.01 0.17 -0.04 3.93 4.09 3iy6A1 ASN 51 H -0.13 0.28 0.04 -0.55 8.53 8.17 3iy6A1 ASN 51 HA -0.09 0.18 0.94 -0.75 4.76 5.02 3iy6A1 ASN 51 HB2 -0.70 0.16 0.19 -0.04 2.88 2.49 3iy6A1 ASN 51 HB3 -0.41 0.06 -0.01 -0.04 2.79 2.39 3iy6A1 ASN 51 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 3iy6A1 ASN 51 HD22 -0.07 0.09 -0.03 -0.04 7.74 7.69 3iy6A1 ARG 52 H -0.03 0.13 0.20 -0.55 8.46 8.21 3iy6A1 ARG 52 HA 0.05 0.15 0.66 -0.75 4.34 4.44 3iy6A1 ARG 52 HB2 0.04 -0.10 0.11 -0.04 1.90 1.90 3iy6A1 ARG 52 HB3 0.07 0.14 0.01 -0.04 1.80 1.98 3iy6A1 ARG 52 HG2 0.10 0.09 -0.05 -0.04 1.67 1.77 3iy6A1 ARG 52 HG3 0.04 -0.08 0.05 -0.04 1.67 1.64 3iy6A1 ARG 52 HD2 0.08 -0.01 -0.09 -0.04 3.22 3.16 3iy6A1 ARG 52 HD3 0.05 0.10 0.09 -0.04 3.22 3.42 3iy6A1 ASN 53 H 0.10 0.83 0.33 -0.55 8.53 9.25 3iy6A1 ASN 53 HA 0.31 -0.03 0.52 -0.75 4.76 4.82 3iy6A1 ASN 53 HB2 0.21 -0.09 -0.19 -0.04 2.88 2.77 3iy6A1 ASN 53 HB3 0.07 0.13 -0.08 -0.04 2.79 2.87 3iy6A1 ASN 53 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.92 3iy6A1 ASN 53 HD22 0.02 0.09 -0.09 -0.04 7.74 7.72 3iy6A1 THR 54 H 0.10 0.06 0.14 -0.55 8.28 8.03 3iy6A1 THR 54 HA 0.05 0.03 0.48 -0.75 4.39 4.20 3iy6A1 THR 54 HB 0.03 -0.01 0.11 -0.04 4.32 4.42 3iy6A1 THR 54 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 3iy6A1 GLY 55 H 0.04 0.12 0.15 -0.55 8.43 8.19 3iy6A1 GLY 55 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 3iy6A1 GLY 55 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 3iy6A1 VAL 56 H 0.04 0.45 -0.46 -0.55 8.24 7.72 3iy6A1 VAL 56 HA 0.02 0.08 0.58 -0.75 4.13 4.05 3iy6A1 VAL 56 HB 0.04 0.06 0.13 -0.04 2.12 2.31 3iy6A1 VAL 56 HG13 -0.09 0.01 -0.00 -0.04 0.97 0.85 3iy6A1 VAL 56 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 3iy6A1 PRO 57 HA 0.09 0.07 0.58 -0.51 4.44 4.67 3iy6A1 PRO 57 HB2 0.11 -0.10 0.03 -0.04 2.28 2.29 3iy6A1 PRO 57 HB3 0.10 0.07 0.12 -0.04 2.02 2.27 3iy6A1 PRO 57 HG2 0.52 -0.05 0.10 -0.04 2.03 2.57 3iy6A1 PRO 57 HG3 0.25 0.04 0.08 -0.04 2.03 2.36 3iy6A1 PRO 57 HD2 0.11 0.09 0.28 -0.04 3.68 4.12 3iy6A1 PRO 57 HD3 0.11 0.27 0.25 -0.04 3.65 4.24 3iy6A1 ASP 58 H 0.06 0.12 0.17 -0.55 8.40 8.20 3iy6A1 ASP 58 HA 0.09 0.26 0.26 -0.75 4.63 4.48 3iy6A1 ASP 58 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 3iy6A1 ASP 58 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 3iy6A1 ARG 59 H 0.04 0.05 -0.58 -0.55 8.46 7.42 3iy6A1 ARG 59 HA -0.12 0.06 0.49 -0.75 4.34 4.02 3iy6A1 ARG 59 HB2 -0.20 -0.14 0.17 -0.04 1.90 1.68 3iy6A1 ARG 59 HB3 -0.10 -0.03 0.07 -0.04 1.80 1.70 3iy6A1 ARG 59 HG2 -0.27 0.04 -0.05 -0.04 1.67 1.36 3iy6A1 ARG 59 HG3 -0.83 -0.01 -0.20 -0.04 1.67 0.58 3iy6A1 ARG 59 HD2 -0.20 -0.08 0.01 -0.04 3.22 2.91 3iy6A1 ARG 59 HD3 -0.18 0.44 0.12 -0.04 3.22 3.57 3iy6A1 PHE 60 H 0.20 0.35 -0.21 -0.55 8.34 8.12 3iy6A1 PHE 60 HA -0.28 0.33 0.97 -0.75 4.62 4.88 3iy6A1 PHE 60 HB2 0.12 0.06 0.02 -0.04 3.15 3.31 3iy6A1 PHE 60 HB3 0.39 -0.04 -0.11 -0.04 3.06 3.27 3iy6A1 PHE 60 HD2 0.71 0.13 -0.02 -0.04 7.28 8.05 3iy6A1 PHE 60 HE2 0.35 -0.01 -0.07 -0.04 7.38 7.60 3iy6A1 PHE 60 HZ 0.21 -0.01 -0.08 -0.04 7.32 7.39 3iy6A1 THR 61 H -0.31 0.48 0.36 -0.55 8.28 8.25 3iy6A1 THR 61 HA 0.03 0.13 0.74 -0.75 4.39 4.54 3iy6A1 THR 61 HB -0.05 0.03 -0.00 -0.04 4.32 4.25 3iy6A1 THR 61 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 3iy6A1 GLY 62 H 0.06 0.24 0.23 -0.55 8.43 8.40 3iy6A1 GLY 62 HA2 0.04 0.30 1.17 -0.51 4.01 5.01 3iy6A1 GLY 62 HA3 0.20 0.10 0.42 -0.51 4.01 4.22 3iy6A1 SER 63 H 0.23 0.48 0.45 -0.55 8.46 9.08 3iy6A1 SER 63 HA 0.13 0.11 0.56 -0.75 4.49 4.54 3iy6A1 SER 63 HB2 0.05 -0.08 0.17 -0.04 3.95 4.05 3iy6A1 SER 63 HB3 0.04 0.09 -0.18 -0.04 3.93 3.84 3iy6A1 GLY 64 H 0.07 0.16 0.18 -0.55 8.43 8.30 3iy6A1 GLY 64 HA2 -0.11 0.03 0.48 -0.51 4.01 3.90 3iy6A1 GLY 64 HA3 -0.12 0.12 0.95 -0.51 4.01 4.45 3iy6A1 SER 65 H -0.40 0.49 0.35 -0.55 8.46 8.35 3iy6A1 SER 65 HA -0.10 0.18 0.84 -0.75 4.49 4.66 3iy6A1 SER 65 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.86 3iy6A1 SER 65 HB3 -0.05 0.07 -0.07 -0.04 3.93 3.84 3iy6A1 GLY 66 H -0.02 0.18 0.15 -0.55 8.43 8.19 3iy6A1 GLY 66 HA2 0.01 -0.03 0.43 -0.51 4.01 3.91 3iy6A1 GLY 66 HA3 -0.04 0.06 0.44 -0.51 4.01 3.96 3iy6A1 THR 67 H -0.11 0.24 0.44 -0.55 8.28 8.31 3iy6A1 THR 67 HA 0.12 0.20 0.88 -0.75 4.39 4.84 3iy6A1 THR 67 HB 0.04 -0.03 0.25 -0.04 4.32 4.54 3iy6A1 THR 67 HG23 0.03 0.03 -0.41 -0.04 1.22 0.83 3iy6A1 ASP 68 H -0.34 0.46 0.24 -0.55 8.40 8.20 3iy6A1 ASP 68 HA -0.00 0.54 1.35 -0.75 4.63 5.77 3iy6A1 ASP 68 HB2 -0.12 -0.07 0.20 -0.04 2.71 2.69 3iy6A1 ASP 68 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 3iy6A1 PHE 69 H 0.24 0.60 0.43 -0.55 8.34 9.06 3iy6A1 PHE 69 HA 0.17 0.16 1.16 -0.75 4.62 5.35 3iy6A1 PHE 69 HB2 0.19 -0.08 -0.01 -0.04 3.15 3.20 3iy6A1 PHE 69 HB3 0.34 0.14 0.06 -0.04 3.06 3.56 3iy6A1 PHE 69 HD2 0.07 0.09 -0.33 -0.04 7.28 7.08 3iy6A1 PHE 69 HE2 0.03 0.07 -0.33 -0.04 7.38 7.10 3iy6A1 PHE 69 HZ 0.02 0.11 -0.44 -0.04 7.32 6.96 3iy6A1 THR 70 H 0.33 0.65 0.35 -0.55 8.28 9.07 3iy6A1 THR 70 HA 0.22 0.30 1.15 -0.75 4.39 5.30 3iy6A1 THR 70 HB 0.05 -0.07 -0.04 -0.04 4.32 4.23 3iy6A1 THR 70 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.86 3iy6A1 PHE 71 H -0.37 0.77 0.42 -0.55 8.34 8.60 3iy6A1 PHE 71 HA -0.58 0.28 1.03 -0.75 4.62 4.61 3iy6A1 PHE 71 HB2 -2.63 -0.03 0.00 -0.04 3.15 0.45 3iy6A1 PHE 71 HB3 -1.10 -0.05 0.13 -0.04 3.06 2.00 3iy6A1 PHE 71 HD2 -0.47 -0.01 -0.15 -0.04 7.28 6.62 3iy6A1 PHE 71 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 3iy6A1 PHE 71 HZ 1.39 -0.02 -0.15 -0.04 7.32 8.50 3iy6A1 THR 72 H -0.70 0.64 0.34 -0.55 8.28 8.01 3iy6A1 THR 72 HA -0.42 0.33 1.08 -0.75 4.39 4.62 3iy6A1 THR 72 HB -0.22 -0.04 -0.15 -0.04 4.32 3.87 3iy6A1 THR 72 HG23 -0.20 0.02 -0.06 -0.04 1.22 0.94 3iy6A1 ILE 73 H -0.39 0.52 0.25 -0.55 8.25 8.08 3iy6A1 ILE 73 HA -0.55 0.46 0.91 -0.75 4.18 4.25 3iy6A1 ILE 73 HB -0.28 -0.08 0.07 -0.04 1.89 1.56 3iy6A1 ILE 73 HG12 -0.45 0.04 -0.19 -0.04 1.49 0.85 3iy6A1 ILE 73 HG13 -0.64 -0.07 -0.38 -0.04 1.21 0.08 3iy6A1 ILE 73 HG23 -0.46 -0.02 -0.22 -0.04 0.93 0.20 3iy6A1 ILE 73 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.70 3iy6A1 SER 74 H -0.26 0.52 0.21 -0.55 8.46 8.38 3iy6A1 SER 74 HA -0.15 0.03 0.54 -0.75 4.49 4.16 3iy6A1 SER 74 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.78 3iy6A1 SER 74 HB3 -0.12 0.01 0.05 -0.04 3.93 3.83 3iy6A1 ASN 75 H -0.17 0.12 -0.11 -0.55 8.53 7.82 3iy6A1 ASN 75 HA -0.08 0.50 0.79 -0.75 4.76 5.22 3iy6A1 ASN 75 HB2 -0.07 -0.11 0.07 -0.04 2.88 2.73 3iy6A1 ASN 75 HB3 -0.05 0.02 0.04 -0.04 2.79 2.75 3iy6A1 ASN 75 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.90 3iy6A1 ASN 75 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.59 3iy6A1 MET 76 H -0.08 0.58 -0.13 -0.55 8.47 8.30 3iy6A1 MET 76 HA -0.10 0.03 0.44 -0.75 4.52 4.14 3iy6A1 MET 76 HB2 -0.07 0.09 -0.15 -0.04 2.15 1.97 3iy6A1 MET 76 HB3 -0.04 -0.02 -0.03 -0.04 2.03 1.90 3iy6A1 MET 76 HG2 0.00 0.09 -0.39 -0.04 2.63 2.30 3iy6A1 MET 76 HG3 0.00 0.00 -0.13 -0.04 2.56 2.40 3iy6A1 MET 76 HE3 0.05 0.01 -0.38 -0.04 2.10 1.74 3iy6A1 GLN 77 H -0.01 0.16 0.17 -0.55 8.47 8.24 3iy6A1 GLN 77 HA 0.00 0.19 0.87 -0.75 4.36 4.66 3iy6A1 GLN 77 HB2 0.03 0.00 0.04 -0.04 2.15 2.19 3iy6A1 GLN 77 HB3 0.03 -0.11 0.12 -0.04 2.02 2.01 3iy6A1 GLN 77 HG2 -0.03 0.16 -0.18 -0.04 2.40 2.31 3iy6A1 GLN 77 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 3iy6A1 GLN 77 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 3iy6A1 GLN 77 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 3iy6A1 ALA 78 H 0.02 0.16 0.14 -0.55 8.40 8.17 3iy6A1 ALA 78 HA 0.03 0.11 0.28 -0.75 4.34 4.01 3iy6A1 ALA 78 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3iy6A1 GLU 79 H 0.05 0.04 -0.11 -0.55 8.60 8.04 3iy6A1 GLU 79 HA 0.05 0.11 0.35 -0.75 4.29 4.05 3iy6A1 GLU 79 HB2 0.06 0.07 0.08 -0.04 2.09 2.27 3iy6A1 GLU 79 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 3iy6A1 GLU 79 HG2 0.08 -0.16 -0.03 -0.04 2.34 2.19 3iy6A1 GLU 79 HG3 0.11 0.07 -0.08 -0.04 2.34 2.39 3iy6A1 ASP 80 H 0.10 0.25 -0.62 -0.55 8.40 7.58 3iy6A1 ASP 80 HA 0.22 0.11 0.29 -0.75 4.63 4.50 3iy6A1 ASP 80 HB2 0.14 0.10 -0.02 -0.04 2.71 2.88 3iy6A1 ASP 80 HB3 0.35 -0.00 0.05 -0.04 2.70 3.06 3iy6A1 LEU 81 H 0.09 0.25 -0.35 -0.55 8.37 7.81 3iy6A1 LEU 81 HA 0.15 0.11 0.63 -0.75 4.35 4.48 3iy6A1 LEU 81 HB2 0.07 0.10 0.18 -0.04 1.64 1.95 3iy6A1 LEU 81 HB3 0.07 -0.06 0.08 -0.04 1.64 1.68 3iy6A1 LEU 81 HG 0.05 0.03 0.06 -0.04 1.64 1.74 3iy6A1 LEU 81 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 3iy6A1 LEU 81 HD23 0.03 -0.01 0.05 -0.04 0.89 0.93 3iy6A1 ALA 82 H 0.12 0.42 0.40 -0.55 8.40 8.79 3iy6A1 ALA 82 HA 0.03 -0.04 0.30 -0.75 4.34 3.88 3iy6A1 ALA 82 HB3 -0.03 0.18 0.25 -0.04 1.41 1.76 3iy6A1 VAL 83 H -0.01 0.51 0.21 -0.55 8.24 8.39 3iy6A1 VAL 83 HA 0.05 0.23 1.00 -0.75 4.13 4.66 3iy6A1 VAL 83 HB 0.05 0.00 0.12 -0.04 2.12 2.25 3iy6A1 VAL 83 HG13 -0.43 0.01 -0.21 -0.04 0.97 0.30 3iy6A1 VAL 83 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.83 3iy6A1 TYR 84 H 0.21 0.52 0.32 -0.55 8.29 8.79 3iy6A1 TYR 84 HA 0.10 0.36 1.08 -0.75 4.56 5.36 3iy6A1 TYR 84 HB2 0.06 -0.02 0.09 -0.04 3.06 3.15 3iy6A1 TYR 84 HB3 0.08 -0.01 0.05 -0.04 2.98 3.06 3iy6A1 TYR 84 HD2 -0.14 0.05 -0.07 -0.04 7.15 6.94 3iy6A1 TYR 84 HE2 0.16 0.03 -0.10 -0.04 6.85 6.90 3iy6A1 TYR 85 H 0.40 0.54 0.35 -0.55 8.29 9.03 3iy6A1 TYR 85 HA 0.21 0.07 0.82 -0.75 4.56 4.91 3iy6A1 TYR 85 HB2 0.26 -0.08 0.02 -0.04 3.06 3.22 3iy6A1 TYR 85 HB3 0.29 0.09 -0.01 -0.04 2.98 3.31 3iy6A1 TYR 85 HD2 0.05 0.15 -0.17 -0.04 7.15 7.13 3iy6A1 TYR 85 HE2 -0.03 0.04 -0.14 -0.04 6.85 6.68 3iy6A1 CYS 86 H 0.13 0.04 0.16 -0.55 8.50 8.28 3iy6A1 CYS 86 HA -0.64 0.33 1.01 -0.75 4.58 4.53 3iy6A1 CYS 86 HB2 -1.08 0.06 0.02 -0.04 2.97 1.94 3iy6A1 CYS 86 HB3 -1.24 0.01 -0.06 -0.04 2.97 1.64 3iy6A1 MET 87 H -0.43 0.52 0.31 -0.55 8.47 8.34 3iy6A1 MET 87 HA -0.24 0.22 0.67 -0.75 4.52 4.41 3iy6A1 MET 87 HB2 -0.66 0.02 -0.11 -0.04 2.15 1.36 3iy6A1 MET 87 HB3 -0.20 -0.11 -0.09 -0.04 2.03 1.58 3iy6A1 MET 87 HG2 -0.37 0.13 -0.20 -0.04 2.63 2.15 3iy6A1 MET 87 HG3 -0.71 0.14 -0.17 -0.04 2.56 1.77 3iy6A1 MET 87 HE3 0.00 -0.02 -0.20 -0.04 2.10 1.84 3iy6A1 GLN 88 H -0.21 0.43 0.31 -0.55 8.47 8.45 3iy6A1 GLN 88 HA -0.23 0.33 1.21 -0.75 4.36 4.91 3iy6A1 GLN 88 HB2 -0.13 -0.04 0.14 -0.04 2.15 2.08 3iy6A1 GLN 88 HB3 -0.15 0.01 0.02 -0.04 2.02 1.86 3iy6A1 GLN 88 HG2 -0.11 -0.04 0.19 -0.04 2.40 2.40 3iy6A1 GLN 88 HG3 -0.07 -0.10 -0.22 -0.04 2.39 1.97 3iy6A1 GLN 88 HE21 -0.01 0.16 0.01 -0.04 6.97 7.09 3iy6A1 GLN 88 HE22 -0.03 0.06 0.02 -0.04 7.69 7.69 3iy6A1 SER 89 H -0.11 0.45 0.20 -0.55 8.46 8.46 3iy6A1 SER 89 HA -0.02 0.14 0.70 -0.75 4.49 4.56 3iy6A1 SER 89 HB2 -0.05 -0.03 -0.08 -0.04 3.95 3.74 3iy6A1 SER 89 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 3iy6A1 THR 90 H -0.04 0.16 0.05 -0.55 8.28 7.91 3iy6A1 THR 90 HA -0.02 0.03 0.52 -0.75 4.39 4.17 3iy6A1 THR 90 HB -0.03 -0.05 0.22 -0.04 4.32 4.42 3iy6A1 THR 90 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 3iy6A1 SER 91 H 0.03 0.37 0.00 -0.55 8.46 8.31 3iy6A1 SER 91 HA -0.03 0.09 0.57 -0.75 4.49 4.37 3iy6A1 SER 91 HB2 0.01 -0.01 -0.18 -0.04 3.95 3.74 3iy6A1 SER 91 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 3iy6A1 TYR 92 H 0.08 0.13 0.11 -0.55 8.29 8.05 3iy6A1 TYR 92 HA -0.03 0.00 0.35 -0.75 4.56 4.12 3iy6A1 TYR 92 HB2 -0.02 0.00 0.09 -0.04 3.06 3.10 3iy6A1 TYR 92 HB3 -0.02 0.04 0.02 -0.04 2.98 2.98 3iy6A1 TYR 92 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.85 3iy6A1 TYR 92 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 3iy6A1 PRO 93 HA -0.12 -0.04 0.41 -0.51 4.44 4.18 3iy6A1 PRO 93 HB2 -0.05 0.17 -0.07 -0.04 2.28 2.29 3iy6A1 PRO 93 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 3iy6A1 PRO 93 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 3iy6A1 PRO 93 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3iy6A1 PRO 93 HD2 0.03 0.15 0.48 -0.04 3.68 4.30 3iy6A1 PRO 93 HD3 0.03 0.04 0.08 -0.04 3.65 3.76 3iy6A1 LEU 94 H -0.27 0.03 0.16 -0.55 8.37 7.74 3iy6A1 LEU 94 HA -0.08 0.18 0.52 -0.75 4.35 4.22 3iy6A1 LEU 94 HB2 -0.19 -0.05 0.06 -0.04 1.64 1.41 3iy6A1 LEU 94 HB3 -0.20 0.10 0.07 -0.04 1.64 1.57 3iy6A1 LEU 94 HG -0.09 0.02 0.01 -0.04 1.64 1.54 3iy6A1 LEU 94 HD13 0.17 0.02 -0.14 -0.04 0.93 0.94 3iy6A1 LEU 94 HD23 -0.40 -0.01 0.02 -0.04 0.89 0.46 3iy6A1 THR 95 H -0.15 0.28 0.30 -0.55 8.28 8.16 3iy6A1 THR 95 HA -0.03 0.11 0.85 -0.75 4.39 4.57 3iy6A1 THR 95 HB -0.05 -0.02 0.03 -0.04 4.32 4.24 3iy6A1 THR 95 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 3iy6A1 PHE 96 H 0.16 0.17 0.18 -0.55 8.34 8.31 3iy6A1 PHE 96 HA -0.02 0.20 0.92 -0.75 4.62 4.96 3iy6A1 PHE 96 HB2 -0.04 -0.05 0.08 -0.04 3.15 3.10 3iy6A1 PHE 96 HB3 0.04 0.17 0.01 -0.04 3.06 3.24 3iy6A1 PHE 96 HD2 -0.05 0.04 -0.08 -0.04 7.28 7.14 3iy6A1 PHE 96 HE2 -0.29 -0.02 -0.14 -0.04 7.38 6.89 3iy6A1 PHE 96 HZ -0.38 -0.02 -0.12 -0.04 7.32 6.76 3iy6A1 GLY 97 H 0.23 0.52 0.27 -0.55 8.43 8.90 3iy6A1 GLY 97 HA2 0.10 0.16 0.54 -0.51 4.01 4.31 3iy6A1 GLY 97 HA3 0.11 -0.08 0.26 -0.51 4.01 3.79 3iy6A1 SER 98 H 0.09 0.08 0.16 -0.55 8.46 8.24 3iy6A1 SER 98 HA 0.13 0.09 0.31 -0.75 4.49 4.26 3iy6A1 SER 98 HB2 0.05 0.08 0.10 -0.04 3.95 4.13 3iy6A1 SER 98 HB3 0.06 -0.00 0.16 -0.04 3.93 4.11 3iy6A1 GLY 99 H 0.05 -0.13 -0.34 -0.55 8.43 7.46 3iy6A1 GLY 99 HA2 -0.37 0.30 0.46 -0.51 4.01 3.89 3iy6A1 GLY 99 HA3 -0.35 0.15 0.74 -0.51 4.01 4.04 3iy6A1 THR 100 H -0.08 0.40 0.23 -0.55 8.28 8.27 3iy6A1 THR 100 HA 0.02 0.38 0.93 -0.75 4.39 4.96 3iy6A1 THR 100 HB 0.10 -0.16 0.11 -0.04 4.32 4.33 3iy6A1 THR 100 HG23 0.03 -0.01 -0.37 -0.04 1.22 0.83 3iy6A1 LYS 101 H 0.02 0.57 0.29 -0.55 8.42 8.75 3iy6A1 LYS 101 HA 0.07 0.15 0.85 -0.75 4.32 4.63 3iy6A1 LYS 101 HB2 0.02 -0.00 0.06 -0.04 1.87 1.90 3iy6A1 LYS 101 HB3 0.03 -0.02 0.21 -0.04 1.79 1.96 3iy6A1 LYS 101 HG2 0.04 -0.05 -0.42 -0.04 1.46 0.99 3iy6A1 LYS 101 HG3 0.04 0.03 -0.12 -0.04 1.46 1.37 3iy6A1 LYS 101 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3iy6A1 LYS 101 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.57 3iy6A1 LYS 101 HE2 0.02 0.01 -0.07 -0.04 2.99 2.92 3iy6A1 LYS 101 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3iy6A1 LEU 102 H 0.16 0.67 0.43 -0.55 8.37 9.09 3iy6A1 LEU 102 HA 0.05 0.21 0.84 -0.75 4.35 4.70 3iy6A1 LEU 102 HB2 0.08 -0.01 0.01 -0.04 1.64 1.69 3iy6A1 LEU 102 HB3 0.29 0.06 0.27 -0.04 1.64 2.22 3iy6A1 LEU 102 HG 0.13 -0.07 -0.25 -0.04 1.64 1.41 3iy6A1 LEU 102 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 3iy6A1 LEU 102 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 3iy6A1 GLU 103 H 0.03 0.49 0.22 -0.55 8.60 8.80 3iy6A1 GLU 103 HA 0.04 0.15 0.98 -0.75 4.29 4.70 3iy6A1 GLU 103 HB2 0.02 0.03 -0.01 -0.04 2.09 2.10 3iy6A1 GLU 103 HB3 0.03 0.00 -0.13 -0.04 1.99 1.85 3iy6A1 GLU 103 HG2 0.02 0.00 -0.11 -0.04 2.34 2.21 3iy6A1 GLU 103 HG3 0.02 -0.06 -0.13 -0.04 2.34 2.13 3iy6A1 ILE 104 H 0.03 0.13 0.12 -0.55 8.25 7.99 3iy6A1 ILE 104 HA 0.02 0.24 0.65 -0.75 4.18 4.33 3iy6A1 ILE 104 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3iy6A1 ILE 104 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 3iy6A1 ILE 104 HG13 0.03 0.03 0.02 -0.04 1.21 1.25 3iy6A1 ILE 104 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 3iy6A1 ILE 104 HD13 0.03 0.02 -0.23 -0.04 0.88 0.66 3iy6A1 LYS 105 H 0.01 0.86 0.38 -0.55 8.42 9.12 3iy6A1 LYS 105 HA 0.01 0.02 0.58 -0.75 4.32 4.17 3iy6A1 LYS 105 HB2 0.00 -0.00 -0.15 -0.04 1.87 1.68 3iy6A1 LYS 105 HB3 -0.00 -0.09 -0.04 -0.04 1.79 1.62 3iy6A1 LYS 105 HG2 -0.00 0.00 -0.10 -0.04 1.46 1.32 3iy6A1 LYS 105 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3iy6A1 LYS 105 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 3iy6A1 LYS 105 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 3iy6A1 LYS 105 HE2 -0.01 0.06 -0.14 -0.04 2.99 2.86 3iy6A1 LYS 105 HE3 -0.01 -0.07 -0.34 -0.04 2.99 2.53 3iy6A1 ARG 106 H 0.00 0.19 0.21 -0.55 8.46 8.31 3iy6A1 ARG 106 HA 0.00 0.10 0.74 -0.75 4.34 4.43 3iy6A1 ARG 106 HB2 0.01 0.03 -0.19 -0.04 1.90 1.70 3iy6A1 ARG 106 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3iy6A1 ARG 106 HG2 0.00 -0.04 0.10 -0.04 1.67 1.70 3iy6A1 ARG 106 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 3iy6A1 ARG 106 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3iy6A1 ARG 106 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3iy6A1 ALA 107 H 0.00 0.11 0.05 -0.55 8.40 8.02 3iy6A1 ALA 107 HA 0.00 0.20 0.59 -0.75 4.34 4.38 3iy6A1 ALA 107 HB3 0.00 0.02 0.08 -0.04 1.41 1.47