============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 15 0.840 42.166 28.098 18.210 -99.200 -91.000 TRP 22 1.040 37.873 26.553 16.392 -99.200 -91.000 TRP6 22 1.020 38.914 24.457 16.757 -99.200 -91.000 PHE 31 1.000 29.715 19.667 6.699 -99.200 -91.000 HIS 35 0.900 35.544 5.926 6.521 -99.200 -91.000 TYR 37 0.840 39.929 3.874 7.295 -99.200 -91.000 HIS 38 0.900 41.321 -2.260 15.642 -99.200 -91.000 HIS 39 0.900 47.702 -2.348 10.751 -99.200 -91.000 PHE 45 1.000 41.455 1.266 17.672 -99.200 -91.000 HIS 55 0.900 36.225 11.206 -3.721 -99.200 -91.000 TYR 69 0.840 36.059 12.904 20.480 -99.200 -91.000 PHE 76 1.000 34.428 22.422 16.551 -99.200 -91.000 HIS 77 0.900 31.729 15.353 19.464 -99.200 -91.000 TRP 79 1.040 42.174 14.782 18.221 -99.200 -91.000 TRP6 79 1.020 40.463 14.558 16.607 -99.200 -91.000 TYR 86 0.840 44.379 17.389 13.503 -99.200 -91.000 PHE 90 1.000 31.330 15.107 14.614 -99.200 -91.000 PHE 99 1.000 35.326 10.783 14.685 -99.200 -91.000 HIS 105 0.900 35.289 -0.419 20.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2iybD1 SER 2 HA -0.31 -0.07 0.23 -0.75 4.49 3.59 2iybD1 SER 2 HB2 -0.13 0.00 0.08 -0.04 3.95 3.86 2iybD1 SER 2 HB3 -0.27 -0.04 -0.08 -0.04 3.93 3.51 2iybD1 GLU 3 H -0.15 0.30 0.17 -0.55 8.60 8.37 2iybD1 GLU 3 HA -0.18 0.26 0.90 -0.75 4.29 4.51 2iybD1 GLU 3 HB2 -0.16 -0.03 -0.08 -0.04 2.09 1.77 2iybD1 GLU 3 HB3 -0.15 -0.01 -0.14 -0.04 1.99 1.65 2iybD1 GLU 3 HG2 0.08 -0.07 -0.31 -0.04 2.34 2.00 2iybD1 GLU 3 HG3 -0.03 -0.01 -0.32 -0.04 2.34 1.94 2iybD1 GLN 4 H 0.05 0.49 0.33 -0.55 8.47 8.79 2iybD1 GLN 4 HA 0.12 0.12 0.73 -0.75 4.36 4.58 2iybD1 GLN 4 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2iybD1 GLN 4 HB3 0.00 0.08 -0.06 -0.04 2.02 2.01 2iybD1 GLN 4 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 2iybD1 GLN 4 HG3 0.06 -0.04 -0.06 -0.04 2.39 2.32 2iybD1 GLN 4 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 2iybD1 GLN 4 HE22 0.06 0.01 -0.09 -0.04 7.69 7.63 2iybD1 SER 5 H 0.08 0.16 0.15 -0.55 8.46 8.31 2iybD1 SER 5 HA -0.22 0.14 0.66 -0.75 4.49 4.31 2iybD1 SER 5 HB2 -0.24 -0.02 0.09 -0.04 3.95 3.75 2iybD1 SER 5 HB3 0.03 0.00 0.14 -0.04 3.93 4.06 2iybD1 ILE 6 H -0.01 0.59 0.47 -0.55 8.25 8.75 2iybD1 ILE 6 HA 0.03 0.18 0.90 -0.75 4.18 4.53 2iybD1 ILE 6 HB 0.05 -0.01 0.14 -0.04 1.89 2.02 2iybD1 ILE 6 HG12 0.08 0.07 -0.03 -0.04 1.49 1.57 2iybD1 ILE 6 HG13 -0.06 -0.05 -0.11 -0.04 1.21 0.95 2iybD1 ILE 6 HG23 0.18 0.01 -0.02 -0.04 0.93 1.06 2iybD1 ILE 6 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2iybD1 CYS 7 H -0.05 0.21 0.22 -0.55 8.50 8.33 2iybD1 CYS 7 HA -0.04 0.14 0.26 -0.75 4.58 4.19 2iybD1 CYS 7 HB2 -0.06 -0.04 0.06 -0.04 2.97 2.89 2iybD1 CYS 7 HB3 -0.11 0.18 -0.09 -0.04 2.97 2.91 2iybD1 GLN 8 H -0.03 0.28 0.10 -0.55 8.47 8.27 2iybD1 GLN 8 HA -0.33 0.26 0.74 -0.75 4.36 4.27 2iybD1 GLN 8 HB2 -0.14 0.03 -0.27 -0.04 2.15 1.74 2iybD1 GLN 8 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.94 2iybD1 GLN 8 HG2 -0.14 -0.05 -0.18 -0.04 2.40 1.99 2iybD1 GLN 8 HG3 -0.65 0.03 -0.08 -0.04 2.39 1.65 2iybD1 GLN 8 HE21 0.07 0.02 -0.06 -0.04 6.97 6.96 2iybD1 GLN 8 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.58 2iybD1 ALA 9 H 0.00 0.55 0.29 -0.55 8.40 8.69 2iybD1 ALA 9 HA 0.08 0.09 0.88 -0.75 4.34 4.64 2iybD1 ALA 9 HB3 0.27 0.01 -0.03 -0.04 1.41 1.62 2iybD1 ARG 10 H 0.12 0.08 0.21 -0.55 8.46 8.33 2iybD1 ARG 10 HA 0.13 0.38 0.92 -0.75 4.34 5.02 2iybD1 ARG 10 HB2 0.15 -0.15 0.25 -0.04 1.90 2.11 2iybD1 ARG 10 HB3 0.26 0.03 0.07 -0.04 1.80 2.12 2iybD1 ARG 10 HG2 0.08 0.08 0.01 -0.04 1.67 1.80 2iybD1 ARG 10 HG3 0.07 -0.04 0.02 -0.04 1.67 1.69 2iybD1 ARG 10 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 2iybD1 ARG 10 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 2iybD1 ALA 11 H 0.05 0.61 0.36 -0.55 8.40 8.87 2iybD1 ALA 11 HA -0.24 0.17 0.50 -0.75 4.34 4.01 2iybD1 ALA 11 HB3 -0.53 0.01 -0.30 -0.04 1.41 0.55 2iybD1 ALA 12 H -1.00 0.59 0.20 -0.55 8.40 7.64 2iybD1 ALA 12 HA -0.45 0.18 0.82 -0.75 4.34 4.13 2iybD1 ALA 12 HB3 -0.61 0.00 0.06 -0.04 1.41 0.82 2iybD1 VAL 13 H -0.17 0.23 0.13 -0.55 8.24 7.88 2iybD1 VAL 13 HA -0.23 0.20 0.82 -0.75 4.13 4.17 2iybD1 VAL 13 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2iybD1 VAL 13 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 2iybD1 VAL 13 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.71 2iybD1 MET 14 H -0.13 0.85 0.43 -0.55 8.47 9.07 2iybD1 MET 14 HA 0.07 0.17 1.09 -0.75 4.52 5.09 2iybD1 MET 14 HB2 0.14 -0.10 -0.06 -0.04 2.15 2.09 2iybD1 MET 14 HB3 0.37 0.08 -0.01 -0.04 2.03 2.43 2iybD1 MET 14 HG2 -0.13 0.05 -0.28 -0.04 2.63 2.23 2iybD1 MET 14 HG3 0.04 -0.04 -0.20 -0.04 2.56 2.33 2iybD1 MET 14 HE3 -0.06 -0.01 -0.13 -0.04 2.10 1.86 2iybD1 VAL 15 H 0.14 0.63 0.24 -0.55 8.24 8.69 2iybD1 VAL 15 HA 0.04 0.28 0.70 -0.75 4.13 4.40 2iybD1 VAL 15 HB -0.20 0.04 0.05 -0.04 2.12 1.97 2iybD1 VAL 15 HG13 -0.22 -0.01 -0.07 -0.04 0.97 0.63 2iybD1 VAL 15 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2iybD1 TYR 16 H -0.13 0.50 0.22 -0.55 8.29 8.33 2iybD1 TYR 16 HA -0.63 0.11 0.85 -0.75 4.56 4.14 2iybD1 TYR 16 HB2 -1.64 0.00 -0.03 -0.04 3.06 1.36 2iybD1 TYR 16 HB3 -0.58 -0.09 0.12 -0.04 2.98 2.39 2iybD1 TYR 16 HD2 -1.67 -0.06 -0.27 -0.04 7.15 5.11 2iybD1 TYR 16 HE2 -0.41 0.02 -0.21 -0.04 6.85 6.21 2iybD1 ASP 17 H -0.66 0.91 0.38 -0.55 8.40 8.48 2iybD1 ASP 17 HA -0.25 0.06 0.68 -0.75 4.63 4.37 2iybD1 ASP 17 HB2 -0.22 0.08 0.06 -0.04 2.71 2.59 2iybD1 ASP 17 HB3 -0.36 -0.03 0.19 -0.04 2.70 2.46 2iybD1 ASP 18 H -0.18 0.24 0.21 -0.55 8.40 8.12 2iybD1 ASP 18 HA -0.13 0.12 0.35 -0.75 4.63 4.22 2iybD1 ASP 18 HB2 -0.07 0.03 0.16 -0.04 2.71 2.79 2iybD1 ASP 18 HB3 -0.05 0.05 -0.01 -0.04 2.70 2.65 2iybD1 ALA 19 H -0.13 0.02 -0.08 -0.55 8.40 7.66 2iybD1 ALA 19 HA -0.07 0.19 0.63 -0.75 4.34 4.34 2iybD1 ALA 19 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2iybD1 ASN 20 H -0.17 -0.03 -0.19 -0.55 8.53 7.60 2iybD1 ASN 20 HA -0.09 0.20 0.48 -0.75 4.76 4.59 2iybD1 ASN 20 HB2 -0.16 -0.05 -0.01 -0.04 2.88 2.62 2iybD1 ASN 20 HB3 -0.10 0.05 0.03 -0.04 2.79 2.74 2iybD1 ASN 20 HD21 -0.07 0.04 -0.04 -0.04 7.03 6.92 2iybD1 ASN 20 HD22 -0.11 -0.06 -0.01 -0.04 7.74 7.52 2iybD1 LYS 21 H -0.25 0.09 -0.37 -0.55 8.42 7.34 2iybD1 LYS 21 HA -0.37 0.04 0.27 -0.75 4.32 3.51 2iybD1 LYS 21 HB2 -0.06 0.12 0.04 -0.04 1.87 1.92 2iybD1 LYS 21 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 2iybD1 LYS 21 HG2 -0.06 0.07 -0.34 -0.04 1.46 1.08 2iybD1 LYS 21 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2iybD1 LYS 21 HD2 0.07 -0.07 -0.02 -0.04 1.69 1.63 2iybD1 LYS 21 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 2iybD1 LYS 21 HE2 -0.03 0.11 0.01 -0.04 2.99 3.05 2iybD1 LYS 21 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2iybD1 LYS 22 H -0.67 0.28 0.06 -0.55 8.42 7.53 2iybD1 LYS 22 HA -0.20 0.11 0.51 -0.75 4.32 3.99 2iybD1 LYS 22 HB2 -0.05 0.01 0.10 -0.04 1.87 1.89 2iybD1 LYS 22 HB3 -0.11 0.18 -0.21 -0.04 1.79 1.60 2iybD1 LYS 22 HG2 -0.19 -0.15 -0.18 -0.04 1.46 0.90 2iybD1 LYS 22 HG3 -0.12 0.05 -0.37 -0.04 1.46 0.99 2iybD1 LYS 22 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 2iybD1 LYS 22 HD3 -0.07 0.06 -0.09 -0.04 1.68 1.54 2iybD1 TRP 23 H 0.17 0.16 0.11 -0.55 7.97 7.86 2iybD1 TRP 23 HA -0.02 0.11 0.82 -0.75 4.62 4.77 2iybD1 TRP 23 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.24 2iybD1 TRP 23 HB3 0.04 0.04 -0.08 -0.04 3.23 3.19 2iybD1 TRP 23 HD1 -0.00 0.02 -0.03 -0.04 7.22 7.17 2iybD1 TRP 23 HE1 -0.09 0.03 -0.11 -0.04 10.20 9.99 2iybD1 TRP 23 HE3 0.13 0.06 -0.41 -0.04 7.59 7.32 2iybD1 TRP 23 HZ2 -0.02 0.01 -0.15 -0.04 7.44 7.25 2iybD1 TRP 23 HZ3 0.02 0.04 -0.56 -0.04 7.13 6.59 2iybD1 TRP 23 HH2 0.04 0.04 -0.30 -0.04 7.19 6.93 2iybD1 VAL 24 H 0.15 0.78 0.38 -0.55 8.24 8.99 2iybD1 VAL 24 HA 0.05 0.19 0.79 -0.75 4.13 4.41 2iybD1 VAL 24 HB -0.01 0.07 0.09 -0.04 2.12 2.23 2iybD1 VAL 24 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 2iybD1 VAL 24 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 2iybD1 PRO 25 HA 0.02 0.14 0.58 -0.51 4.44 4.67 2iybD1 PRO 25 HB2 0.01 -0.06 -0.45 -0.04 2.28 1.74 2iybD1 PRO 25 HB3 0.00 0.10 -0.16 -0.04 2.02 1.92 2iybD1 PRO 25 HG2 0.01 0.08 -0.09 -0.04 2.03 1.99 2iybD1 PRO 25 HG3 0.01 0.00 -0.02 -0.04 2.03 1.99 2iybD1 PRO 25 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 2iybD1 PRO 25 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 2iybD1 ALA 26 H 0.02 0.71 0.30 -0.55 8.40 8.88 2iybD1 ALA 26 HA 0.04 -0.01 0.55 -0.75 4.34 4.16 2iybD1 ALA 26 HB3 0.08 0.03 -0.12 -0.04 1.41 1.37 2iybD1 GLY 27 H 0.03 0.14 0.17 -0.55 8.43 8.23 2iybD1 GLY 27 HA2 0.03 0.03 0.36 -0.51 4.01 3.93 2iybD1 GLY 27 HA3 0.03 0.13 0.58 -0.51 4.01 4.25 2iybD1 GLY 28 H 0.01 0.32 -0.46 -0.55 8.43 7.76 2iybD1 GLY 28 HA2 0.00 0.02 0.27 -0.51 4.01 3.80 2iybD1 GLY 28 HA3 0.01 0.11 0.54 -0.51 4.01 4.15 2iybD1 SER 29 H 0.01 0.19 -0.64 -0.55 8.46 7.47 2iybD1 SER 29 HA 0.01 0.09 0.75 -0.75 4.49 4.59 2iybD1 SER 29 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 2iybD1 SER 29 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 2iybD1 THR 30 H 0.01 0.12 0.17 -0.55 8.28 8.04 2iybD1 THR 30 HA 0.01 0.07 0.55 -0.75 4.39 4.26 2iybD1 THR 30 HB 0.03 -0.04 0.08 -0.04 4.32 4.34 2iybD1 THR 30 HG23 0.01 0.02 0.05 -0.04 1.22 1.27 2iybD1 GLY 31 H 0.02 0.07 0.14 -0.55 8.43 8.11 2iybD1 GLY 31 HA2 0.16 -0.03 0.37 -0.51 4.01 4.00 2iybD1 GLY 31 HA3 0.08 0.22 0.89 -0.51 4.01 4.68 2iybD1 PHE 32 H 0.36 0.10 0.16 -0.55 8.34 8.40 2iybD1 PHE 32 HA -0.03 0.12 0.40 -0.75 4.62 4.36 2iybD1 PHE 32 HB2 -0.01 -0.02 0.11 -0.04 3.15 3.19 2iybD1 PHE 32 HB3 -0.01 0.06 -0.04 -0.04 3.06 3.04 2iybD1 PHE 32 HD2 -0.01 -0.09 -0.12 -0.04 7.28 7.02 2iybD1 PHE 32 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 2iybD1 PHE 32 HZ -0.01 0.10 -0.10 -0.04 7.32 7.27 2iybD1 SER 33 H -0.02 0.73 0.36 -0.55 8.46 8.98 2iybD1 SER 33 HA 0.07 0.10 0.94 -0.75 4.49 4.84 2iybD1 SER 33 HB2 -0.02 0.05 0.00 -0.04 3.95 3.94 2iybD1 SER 33 HB3 0.05 -0.04 -0.20 -0.04 3.93 3.70 2iybD1 ARG 34 H 0.10 0.66 0.26 -0.55 8.46 8.92 2iybD1 ARG 34 HA 0.05 0.13 0.85 -0.75 4.34 4.62 2iybD1 ARG 34 HB2 0.11 0.00 0.09 -0.04 1.90 2.06 2iybD1 ARG 34 HB3 0.15 0.02 0.17 -0.04 1.80 2.10 2iybD1 ARG 34 HG2 0.10 0.03 -0.05 -0.04 1.67 1.70 2iybD1 ARG 34 HG3 -0.11 -0.01 -0.11 -0.04 1.67 1.40 2iybD1 ARG 34 HD2 0.02 0.00 -0.10 -0.04 3.22 3.10 2iybD1 ARG 34 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.07 2iybD1 VAL 35 H 0.01 0.65 0.26 -0.55 8.24 8.62 2iybD1 VAL 35 HA 0.13 0.25 1.05 -0.75 4.13 4.81 2iybD1 VAL 35 HB 0.05 -0.04 0.04 -0.04 2.12 2.13 2iybD1 VAL 35 HG13 0.14 0.00 -0.28 -0.04 0.97 0.80 2iybD1 VAL 35 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.67 2iybD1 HIS 36 H 0.27 0.88 0.42 -0.55 8.41 9.44 2iybD1 HIS 36 HA -0.01 0.29 0.99 -0.75 4.63 5.15 2iybD1 HIS 36 HB2 -0.33 -0.03 0.08 -0.04 3.26 2.94 2iybD1 HIS 36 HB3 -0.70 0.01 -0.02 -0.04 3.20 2.44 2iybD1 HIS 36 HD2 0.11 0.11 -0.07 -0.04 6.97 7.07 2iybD1 HIS 36 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2iybD1 ILE 37 H -0.08 0.18 0.17 -0.55 8.25 7.97 2iybD1 ILE 37 HA 0.04 0.37 0.92 -0.75 4.18 4.76 2iybD1 ILE 37 HB -0.19 -0.08 0.09 -0.04 1.89 1.66 2iybD1 ILE 37 HG12 -0.23 0.04 -0.06 -0.04 1.49 1.20 2iybD1 ILE 37 HG13 -0.49 -0.08 -0.21 -0.04 1.21 0.39 2iybD1 ILE 37 HG23 0.02 0.01 -0.18 -0.04 0.93 0.73 2iybD1 ILE 37 HD13 -0.86 0.01 -0.19 -0.04 0.88 -0.21 2iybD1 TYR 38 H 0.22 0.72 0.23 -0.55 8.29 8.91 2iybD1 TYR 38 HA 0.08 0.18 0.85 -0.75 4.56 4.91 2iybD1 TYR 38 HB2 0.05 0.00 0.01 -0.04 3.06 3.09 2iybD1 TYR 38 HB3 0.02 -0.01 -0.17 -0.04 2.98 2.78 2iybD1 TYR 38 HD2 0.02 -0.02 -0.29 -0.04 7.15 6.82 2iybD1 TYR 38 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.66 2iybD1 HIS 39 H 0.19 0.75 0.35 -0.55 8.41 9.16 2iybD1 HIS 39 HA -0.41 0.27 1.03 -0.75 4.63 4.77 2iybD1 HIS 39 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.21 2iybD1 HIS 39 HB3 -0.07 -0.01 0.17 -0.04 3.20 3.25 2iybD1 HIS 39 HD2 -1.10 0.25 -0.11 -0.04 6.97 5.97 2iybD1 HIS 39 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2iybD1 HIS 40 H -0.03 0.75 0.24 -0.55 8.41 8.82 2iybD1 HIS 40 HA -0.16 0.24 0.86 -0.75 4.63 4.82 2iybD1 HIS 40 HB2 -0.08 0.04 0.03 -0.04 3.26 3.21 2iybD1 HIS 40 HB3 -0.12 -0.15 0.22 -0.04 3.20 3.11 2iybD1 HIS 40 HD2 -0.07 0.01 -0.09 -0.04 6.97 6.77 2iybD1 HIS 40 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.65 2iybD1 THR 41 H -0.40 0.51 0.28 -0.55 8.28 8.12 2iybD1 THR 41 HA -0.69 0.08 0.22 -0.75 4.39 3.25 2iybD1 THR 41 HB -0.21 0.01 0.06 -0.04 4.32 4.14 2iybD1 THR 41 HG23 -0.33 0.04 0.00 -0.04 1.22 0.88 2iybD1 GLY 42 H -0.17 0.13 -0.09 -0.55 8.43 7.75 2iybD1 GLY 42 HA2 -0.02 0.15 0.56 -0.51 4.01 4.19 2iybD1 GLY 42 HA3 0.05 0.02 0.28 -0.51 4.01 3.85 2iybD1 ASN 43 H 0.43 0.02 -0.18 -0.55 8.53 8.26 2iybD1 ASN 43 HA -0.02 0.23 0.84 -0.75 4.76 5.06 2iybD1 ASN 43 HB2 -0.33 -0.07 0.02 -0.04 2.88 2.46 2iybD1 ASN 43 HB3 -0.14 0.03 0.02 -0.04 2.79 2.67 2iybD1 ASN 43 HD21 -0.28 0.00 -0.04 -0.04 7.03 6.67 2iybD1 ASN 43 HD22 -0.52 -0.02 -0.04 -0.04 7.74 7.12 2iybD1 ASN 44 H -0.02 0.16 -0.13 -0.55 8.53 8.00 2iybD1 ASN 44 HA 0.04 0.04 0.30 -0.75 4.76 4.39 2iybD1 ASN 44 HB2 0.04 0.01 -0.15 -0.04 2.88 2.74 2iybD1 ASN 44 HB3 0.05 0.12 0.18 -0.04 2.79 3.10 2iybD1 ASN 44 HD21 0.10 0.01 -0.02 -0.04 7.03 7.09 2iybD1 ASN 44 HD22 0.07 0.02 0.04 -0.04 7.74 7.83 2iybD1 THR 45 H -0.05 0.15 0.09 -0.55 8.28 7.92 2iybD1 THR 45 HA 0.06 0.28 0.92 -0.75 4.39 4.90 2iybD1 THR 45 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 2iybD1 THR 45 HG23 -0.01 0.05 -0.20 -0.04 1.22 1.01 2iybD1 PHE 46 H 0.20 0.27 0.23 -0.55 8.34 8.49 2iybD1 PHE 46 HA 0.09 0.34 1.12 -0.75 4.62 5.43 2iybD1 PHE 46 HB2 -0.08 0.09 0.06 -0.04 3.15 3.18 2iybD1 PHE 46 HB3 -0.08 -0.05 -0.00 -0.04 3.06 2.89 2iybD1 PHE 46 HD2 -0.10 0.01 -0.12 -0.04 7.28 7.03 2iybD1 PHE 46 HE2 -0.33 0.03 -0.10 -0.04 7.38 6.95 2iybD1 PHE 46 HZ -0.77 0.01 -0.07 -0.04 7.32 6.45 2iybD1 ARG 47 H 0.21 0.42 0.27 -0.55 8.46 8.81 2iybD1 ARG 47 HA 0.10 0.13 0.83 -0.75 4.34 4.65 2iybD1 ARG 47 HB2 0.11 0.01 -0.41 -0.04 1.90 1.57 2iybD1 ARG 47 HB3 0.19 -0.04 -0.03 -0.04 1.80 1.87 2iybD1 ARG 47 HG2 0.16 -0.02 -0.39 -0.04 1.67 1.37 2iybD1 ARG 47 HG3 0.10 0.03 -0.28 -0.04 1.67 1.48 2iybD1 ARG 47 HD2 0.05 0.01 -0.18 -0.04 3.22 3.06 2iybD1 ARG 47 HD3 0.06 0.00 -0.19 -0.04 3.22 3.04 2iybD1 VAL 48 H 0.10 0.90 0.28 -0.55 8.24 8.96 2iybD1 VAL 48 HA 0.17 0.24 1.02 -0.75 4.13 4.81 2iybD1 VAL 48 HB 0.18 -0.08 0.13 -0.04 2.12 2.32 2iybD1 VAL 48 HG13 0.39 -0.01 -0.21 -0.04 0.97 1.10 2iybD1 VAL 48 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.74 2iybD1 VAL 49 H 0.26 0.76 0.28 -0.55 8.24 8.98 2iybD1 VAL 49 HA 0.17 0.40 0.99 -0.75 4.13 4.94 2iybD1 VAL 49 HB 0.52 -0.06 0.06 -0.04 2.12 2.60 2iybD1 VAL 49 HG13 0.18 0.00 -0.12 -0.04 0.97 1.00 2iybD1 VAL 49 HG23 0.15 -0.02 -0.20 -0.04 0.95 0.84 2iybD1 GLY 50 H 0.13 0.55 0.34 -0.55 8.43 8.90 2iybD1 GLY 50 HA2 0.16 0.34 1.08 -0.51 4.01 5.07 2iybD1 GLY 50 HA3 0.09 -0.05 0.28 -0.51 4.01 3.82 2iybD1 ARG 51 H 0.14 0.54 0.25 -0.55 8.46 8.84 2iybD1 ARG 51 HA 0.10 0.31 0.85 -0.75 4.34 4.85 2iybD1 ARG 51 HB2 0.18 -0.04 0.07 -0.04 1.90 2.07 2iybD1 ARG 51 HB3 0.17 0.08 -0.13 -0.04 1.80 1.89 2iybD1 ARG 51 HG2 0.12 0.06 -0.15 -0.04 1.67 1.65 2iybD1 ARG 51 HG3 0.17 -0.11 -0.42 -0.04 1.67 1.27 2iybD1 ARG 51 HD2 0.15 -0.04 -0.05 -0.04 3.22 3.24 2iybD1 ARG 51 HD3 0.11 0.09 -0.02 -0.04 3.22 3.36 2iybD1 LYS 52 H 0.06 0.70 0.09 -0.55 8.42 8.72 2iybD1 LYS 52 HA 0.04 0.16 0.46 -0.75 4.32 4.22 2iybD1 LYS 52 HB2 0.01 -0.25 0.13 -0.04 1.87 1.72 2iybD1 LYS 52 HB3 -0.00 -0.10 0.06 -0.04 1.79 1.71 2iybD1 LYS 52 HG2 0.03 0.15 0.03 -0.04 1.46 1.63 2iybD1 LYS 52 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 2iybD1 LYS 52 HD2 0.02 -0.05 -0.18 -0.04 1.69 1.44 2iybD1 LYS 52 HD3 0.01 0.16 -0.10 -0.04 1.68 1.71 2iybD1 LYS 52 HE2 0.03 -0.20 -0.06 -0.04 2.99 2.71 2iybD1 LYS 52 HE3 0.03 0.05 -0.41 -0.04 2.99 2.62 2iybD1 ILE 53 H 0.04 0.58 0.37 -0.55 8.25 8.69 2iybD1 ILE 53 HA 0.03 0.14 0.47 -0.75 4.18 4.07 2iybD1 ILE 53 HB 0.06 0.03 0.10 -0.04 1.89 2.04 2iybD1 ILE 53 HG12 0.09 0.03 -0.03 -0.04 1.49 1.53 2iybD1 ILE 53 HG13 0.09 -0.07 -0.10 -0.04 1.21 1.08 2iybD1 ILE 53 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 2iybD1 ILE 53 HD13 0.10 -0.01 -0.23 -0.04 0.88 0.70 2iybD1 GLN 54 H -0.04 0.03 -0.11 -0.55 8.47 7.80 2iybD1 GLN 54 HA -0.08 0.16 0.55 -0.75 4.36 4.24 2iybD1 GLN 54 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.16 2iybD1 GLN 54 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.98 2iybD1 GLN 54 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.32 2iybD1 GLN 54 HG3 -0.04 0.04 -0.17 -0.04 2.39 2.18 2iybD1 GLN 54 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2iybD1 GLN 54 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2iybD1 ASP 55 H -0.13 -0.07 -0.10 -0.55 8.40 7.55 2iybD1 ASP 55 HA -0.15 0.30 0.85 -0.75 4.63 4.87 2iybD1 ASP 55 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2iybD1 ASP 55 HB3 -0.03 0.02 -0.12 -0.04 2.70 2.52 2iybD1 HIS 56 H -0.27 0.28 -0.12 -0.55 8.41 7.76 2iybD1 HIS 56 HA 0.06 0.24 0.21 -0.75 4.63 4.37 2iybD1 HIS 56 HB2 0.04 0.12 -0.02 -0.04 3.26 3.36 2iybD1 HIS 56 HB3 0.05 -0.05 0.08 -0.04 3.20 3.24 2iybD1 HIS 56 HD2 0.03 0.04 -0.25 -0.04 6.97 6.75 2iybD1 HIS 56 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 2iybD1 GLN 57 H 0.04 -0.06 -0.49 -0.55 8.47 7.41 2iybD1 GLN 57 HA 0.06 0.08 0.43 -0.75 4.36 4.19 2iybD1 GLN 57 HB2 0.03 0.03 0.02 -0.04 2.15 2.19 2iybD1 GLN 57 HB3 0.03 -0.10 0.03 -0.04 2.02 1.94 2iybD1 GLN 57 HG2 0.04 0.15 -0.16 -0.04 2.40 2.39 2iybD1 GLN 57 HG3 0.04 0.01 0.01 -0.04 2.39 2.40 2iybD1 GLN 57 HE21 0.03 0.07 0.05 -0.04 6.97 7.08 2iybD1 GLN 57 HE22 0.04 0.10 -0.02 -0.04 7.69 7.76 2iybD1 VAL 58 H 0.06 0.14 0.23 -0.55 8.24 8.12 2iybD1 VAL 58 HA 0.08 0.23 0.79 -0.75 4.13 4.48 2iybD1 VAL 58 HB 0.06 -0.03 0.18 -0.04 2.12 2.28 2iybD1 VAL 58 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 2iybD1 VAL 58 HG23 0.06 0.01 0.07 -0.04 0.95 1.06 2iybD1 VAL 59 H 0.07 0.44 0.30 -0.55 8.24 8.50 2iybD1 VAL 59 HA 0.06 0.19 0.81 -0.75 4.13 4.44 2iybD1 VAL 59 HB 0.05 0.04 -0.09 -0.04 2.12 2.07 2iybD1 VAL 59 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 2iybD1 VAL 59 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.79 2iybD1 ILE 60 H 0.08 0.26 0.18 -0.55 8.25 8.23 2iybD1 ILE 60 HA 0.09 0.13 0.47 -0.75 4.18 4.11 2iybD1 ILE 60 HB 0.06 0.10 -0.09 -0.04 1.89 1.91 2iybD1 ILE 60 HG12 -0.06 0.03 -0.22 -0.04 1.49 1.21 2iybD1 ILE 60 HG13 -0.38 0.02 -0.00 -0.04 1.21 0.81 2iybD1 ILE 60 HG23 0.07 -0.04 -0.09 -0.04 0.93 0.84 2iybD1 ILE 60 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.59 2iybD1 ASN 61 H 0.07 0.22 -0.07 -0.55 8.53 8.20 2iybD1 ASN 61 HA 0.09 0.25 0.76 -0.75 4.76 5.11 2iybD1 ASN 61 HB2 0.07 0.02 -0.06 -0.04 2.88 2.87 2iybD1 ASN 61 HB3 0.07 -0.01 0.13 -0.04 2.79 2.94 2iybD1 ASN 61 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 2iybD1 ASN 61 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.74 2iybD1 CYS 62 H 0.09 0.74 0.18 -0.55 8.50 8.96 2iybD1 CYS 62 HA 0.09 0.12 0.90 -0.75 4.58 4.94 2iybD1 CYS 62 HB2 -0.22 -0.07 -0.07 -0.04 2.97 2.56 2iybD1 CYS 62 HB3 0.11 -0.03 0.10 -0.04 2.97 3.11 2iybD1 ALA 63 H 0.10 0.11 0.19 -0.55 8.40 8.26 2iybD1 ALA 63 HA 0.07 0.10 0.58 -0.75 4.34 4.35 2iybD1 ALA 63 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2iybD1 ILE 64 H 0.06 0.65 0.21 -0.55 8.25 8.62 2iybD1 ILE 64 HA -0.07 0.19 0.87 -0.75 4.18 4.41 2iybD1 ILE 64 HB 0.01 -0.07 -0.00 -0.04 1.89 1.79 2iybD1 ILE 64 HG12 -0.31 0.04 -0.15 -0.04 1.49 1.04 2iybD1 ILE 64 HG13 -0.06 -0.05 -0.36 -0.04 1.21 0.70 2iybD1 ILE 64 HG23 -0.23 0.01 -0.14 -0.04 0.93 0.53 2iybD1 ILE 64 HD13 -0.15 -0.03 -0.23 -0.04 0.88 0.43 2iybD1 PRO 65 HA 0.03 0.14 0.65 -0.51 4.44 4.75 2iybD1 PRO 65 HB2 0.03 -0.09 0.02 -0.04 2.28 2.21 2iybD1 PRO 65 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2iybD1 PRO 65 HG2 0.05 -0.03 -0.03 -0.04 2.03 1.98 2iybD1 PRO 65 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 2iybD1 PRO 65 HD2 0.02 0.16 0.15 -0.04 3.68 3.97 2iybD1 PRO 65 HD3 0.07 0.11 -0.22 -0.04 3.65 3.56 2iybD1 LYS 66 H 0.01 0.16 0.16 -0.55 8.42 8.20 2iybD1 LYS 66 HA -0.05 0.14 0.35 -0.75 4.32 4.01 2iybD1 LYS 66 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.87 2iybD1 LYS 66 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2iybD1 LYS 66 HG2 0.01 -0.13 0.06 -0.04 1.46 1.36 2iybD1 LYS 66 HG3 -0.00 0.00 -0.25 -0.04 1.46 1.16 2iybD1 LYS 66 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.69 2iybD1 LYS 66 HD3 0.00 0.11 0.06 -0.04 1.68 1.81 2iybD1 LYS 66 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 2iybD1 LYS 66 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2iybD1 GLY 67 H 0.01 -0.03 -0.36 -0.55 8.43 7.50 2iybD1 GLY 67 HA2 0.01 0.21 0.57 -0.51 4.01 4.29 2iybD1 GLY 67 HA3 0.02 -0.04 0.25 -0.51 4.01 3.73 2iybD1 LEU 68 H -0.01 0.34 -0.46 -0.55 8.37 7.69 2iybD1 LEU 68 HA 0.09 -0.02 0.37 -0.75 4.35 4.04 2iybD1 LEU 68 HB2 -0.04 0.08 0.08 -0.04 1.64 1.71 2iybD1 LEU 68 HB3 -0.10 0.02 0.02 -0.04 1.64 1.54 2iybD1 LEU 68 HG 0.10 0.03 -0.01 -0.04 1.64 1.72 2iybD1 LEU 68 HD13 -0.43 -0.02 -0.00 -0.04 0.93 0.44 2iybD1 LEU 68 HD23 -0.24 -0.03 -0.36 -0.04 0.89 0.23 2iybD1 LYS 69 H 0.16 0.12 0.19 -0.55 8.42 8.33 2iybD1 LYS 69 HA 0.09 0.18 0.79 -0.75 4.32 4.63 2iybD1 LYS 69 HB2 0.13 -0.10 0.24 -0.04 1.87 2.10 2iybD1 LYS 69 HB3 0.10 -0.00 0.02 -0.04 1.79 1.87 2iybD1 TYR 70 H 0.18 0.27 0.07 -0.55 8.29 8.26 2iybD1 TYR 70 HA 0.22 0.15 0.66 -0.75 4.56 4.83 2iybD1 TYR 70 HB2 -0.05 0.03 -0.07 -0.04 3.06 2.93 2iybD1 TYR 70 HB3 -0.01 0.01 0.08 -0.04 2.98 3.01 2iybD1 TYR 70 HD2 0.01 0.01 -0.16 -0.04 7.15 6.96 2iybD1 TYR 70 HE2 0.22 -0.03 -0.17 -0.04 6.85 6.83 2iybD1 ASN 71 H -0.07 0.90 0.44 -0.55 8.53 9.25 2iybD1 ASN 71 HA -0.05 0.14 0.81 -0.75 4.76 4.91 2iybD1 ASN 71 HB2 0.05 0.05 -0.05 -0.04 2.88 2.89 2iybD1 ASN 71 HB3 0.05 -0.03 0.15 -0.04 2.79 2.91 2iybD1 ASN 71 HD21 0.06 0.02 -0.07 -0.04 7.03 7.01 2iybD1 ASN 71 HD22 0.08 -0.02 -0.06 -0.04 7.74 7.71 2iybD1 GLN 72 H -0.13 0.24 0.07 -0.55 8.47 8.10 2iybD1 GLN 72 HA -0.32 0.07 0.82 -0.75 4.36 4.18 2iybD1 GLN 72 HB2 -0.12 0.00 0.15 -0.04 2.15 2.14 2iybD1 GLN 72 HB3 -0.19 0.08 0.08 -0.04 2.02 1.95 2iybD1 GLN 72 HG2 -1.27 -0.02 -0.09 -0.04 2.40 0.98 2iybD1 GLN 72 HG3 -0.32 -0.00 -0.15 -0.04 2.39 1.87 2iybD1 GLN 72 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 2iybD1 GLN 72 HE22 0.12 0.03 -0.07 -0.04 7.69 7.73 2iybD1 ALA 73 H 0.09 0.21 -0.09 -0.55 8.40 8.06 2iybD1 ALA 73 HA 0.07 -0.01 0.22 -0.75 4.34 3.87 2iybD1 ALA 73 HB3 0.17 -0.02 0.03 -0.04 1.41 1.56 2iybD1 THR 74 H 0.21 0.29 0.12 -0.55 8.28 8.35 2iybD1 THR 74 HA 0.08 0.27 0.85 -0.75 4.39 4.83 2iybD1 THR 74 HB 0.06 -0.03 0.20 -0.04 4.32 4.51 2iybD1 THR 74 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 2iybD1 GLN 75 H 0.08 0.14 0.13 -0.55 8.47 8.27 2iybD1 GLN 75 HA 0.14 0.21 0.50 -0.75 4.36 4.45 2iybD1 GLN 75 HB2 0.05 -0.03 0.12 -0.04 2.15 2.26 2iybD1 GLN 75 HB3 0.05 -0.02 0.04 -0.04 2.02 2.04 2iybD1 GLN 75 HG2 0.05 0.03 0.04 -0.04 2.40 2.48 2iybD1 GLN 75 HG3 0.06 0.04 -0.01 -0.04 2.39 2.44 2iybD1 GLN 75 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2iybD1 GLN 75 HE22 0.03 0.04 0.00 -0.04 7.69 7.72 2iybD1 THR 76 H 0.10 0.00 -0.13 -0.55 8.28 7.71 2iybD1 THR 76 HA 0.05 0.24 0.91 -0.75 4.39 4.83 2iybD1 THR 76 HB 0.13 0.12 0.04 -0.04 4.32 4.57 2iybD1 THR 76 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.90 2iybD1 PHE 77 H 0.20 0.05 -0.27 -0.55 8.34 7.77 2iybD1 PHE 77 HA -0.13 0.48 1.05 -0.75 4.62 5.26 2iybD1 PHE 77 HB2 -0.13 -0.01 -0.07 -0.04 3.15 2.89 2iybD1 PHE 77 HB3 -0.09 -0.13 0.09 -0.04 3.06 2.89 2iybD1 PHE 77 HD2 -0.27 -0.05 -0.20 -0.04 7.28 6.71 2iybD1 PHE 77 HE2 -0.71 0.01 -0.21 -0.04 7.38 6.43 2iybD1 PHE 77 HZ -2.21 -0.01 -0.19 -0.04 7.32 4.88 2iybD1 HIS 78 H -0.40 0.50 0.26 -0.55 8.41 8.22 2iybD1 HIS 78 HA -0.08 0.18 1.15 -0.75 4.63 5.13 2iybD1 HIS 78 HB2 0.26 -0.06 0.02 -0.04 3.26 3.44 2iybD1 HIS 78 HB3 -0.40 0.08 -0.02 -0.04 3.20 2.82 2iybD1 HIS 78 HD2 0.08 0.27 -0.47 -0.04 6.97 6.81 2iybD1 HIS 78 HE1 0.02 0.05 -0.15 -0.04 7.75 7.62 2iybD1 GLN 79 H -0.06 0.82 0.45 -0.55 8.47 9.13 2iybD1 GLN 79 HA -0.06 0.19 0.98 -0.75 4.36 4.71 2iybD1 GLN 79 HB2 0.21 0.09 0.12 -0.04 2.15 2.53 2iybD1 GLN 79 HB3 0.08 -0.08 -0.10 -0.04 2.02 1.87 2iybD1 GLN 79 HG2 0.15 -0.07 0.01 -0.04 2.40 2.45 2iybD1 GLN 79 HG3 0.14 0.00 -0.05 -0.04 2.39 2.44 2iybD1 GLN 79 HE21 0.22 -0.00 -0.10 -0.04 6.97 7.05 2iybD1 GLN 79 HE22 0.18 0.01 -0.11 -0.04 7.69 7.73 2iybD1 TRP 80 H -0.14 0.62 0.37 -0.55 7.97 8.27 2iybD1 TRP 80 HA 0.10 0.16 0.53 -0.75 4.62 4.66 2iybD1 TRP 80 HB2 0.17 0.06 0.03 -0.04 3.23 3.45 2iybD1 TRP 80 HB3 0.23 0.01 -0.07 -0.04 3.23 3.37 2iybD1 TRP 80 HD1 0.18 0.26 -0.42 -0.04 7.22 7.20 2iybD1 TRP 80 HE1 0.11 0.01 -0.13 -0.04 10.20 10.16 2iybD1 TRP 80 HE3 0.28 -0.03 -0.46 -0.04 7.59 7.34 2iybD1 TRP 80 HZ2 -0.19 -0.01 -0.10 -0.04 7.44 7.10 2iybD1 TRP 80 HZ3 0.14 -0.01 -0.26 -0.04 7.13 6.96 2iybD1 TRP 80 HH2 0.00 -0.02 -0.17 -0.04 7.19 6.95 2iybD1 ARG 81 H 0.28 0.21 0.23 -0.55 8.46 8.63 2iybD1 ARG 81 HA 0.05 0.14 0.91 -0.75 4.34 4.68 2iybD1 ARG 81 HB2 0.06 -0.01 0.04 -0.04 1.90 1.95 2iybD1 ARG 81 HB3 0.13 0.01 0.13 -0.04 1.80 2.03 2iybD1 ARG 81 HG2 0.10 -0.07 -0.25 -0.04 1.67 1.40 2iybD1 ARG 81 HG3 0.05 0.03 -0.20 -0.04 1.67 1.51 2iybD1 ARG 81 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 2iybD1 ARG 81 HD3 0.04 0.02 -0.09 -0.04 3.22 3.14 2iybD1 ASP 82 H 0.11 0.70 0.16 -0.55 8.40 8.82 2iybD1 ASP 82 HA 0.24 0.10 0.59 -0.75 4.63 4.81 2iybD1 ASP 82 HB2 0.54 0.12 0.02 -0.04 2.71 3.35 2iybD1 ASP 82 HB3 0.48 0.01 0.13 -0.04 2.70 3.27 2iybD1 ALA 83 H 0.11 0.17 -0.01 -0.55 8.40 8.12 2iybD1 ALA 83 HA 0.06 0.05 0.34 -0.75 4.34 4.03 2iybD1 ALA 83 HB3 0.07 0.00 0.01 -0.04 1.41 1.45 2iybD1 ARG 84 H 0.08 0.04 0.21 -0.55 8.46 8.23 2iybD1 ARG 84 HA 0.01 -0.02 0.52 -0.75 4.34 4.11 2iybD1 ARG 84 HB2 0.01 -0.04 0.28 -0.04 1.90 2.11 2iybD1 ARG 84 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 2iybD1 ARG 84 HG2 0.09 -0.08 0.16 -0.04 1.67 1.79 2iybD1 ARG 84 HG3 0.16 0.00 0.12 -0.04 1.67 1.91 2iybD1 ARG 84 HD2 0.05 -0.00 0.07 -0.04 3.22 3.29 2iybD1 ARG 84 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 2iybD1 GLN 85 H -0.04 0.48 0.14 -0.55 8.47 8.49 2iybD1 GLN 85 HA -0.10 0.17 0.76 -0.75 4.36 4.44 2iybD1 GLN 85 HB2 -0.26 -0.00 0.10 -0.04 2.15 1.96 2iybD1 GLN 85 HB3 -0.17 0.07 -0.22 -0.04 2.02 1.65 2iybD1 GLN 85 HG2 -0.37 -0.04 0.01 -0.04 2.40 1.96 2iybD1 GLN 85 HG3 -0.95 0.03 -0.26 -0.04 2.39 1.16 2iybD1 GLN 85 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2iybD1 GLN 85 HE22 -0.23 -0.01 -0.01 -0.04 7.69 7.40 2iybD1 VAL 86 H -0.16 0.18 0.18 -0.55 8.24 7.89 2iybD1 VAL 86 HA -0.12 0.20 0.98 -0.75 4.13 4.44 2iybD1 VAL 86 HB -0.22 -0.08 0.13 -0.04 2.12 1.90 2iybD1 VAL 86 HG13 0.13 0.01 -0.22 -0.04 0.97 0.85 2iybD1 VAL 86 HG23 -0.11 0.00 -0.05 -0.04 0.95 0.75 2iybD1 TYR 87 H -0.37 0.66 0.36 -0.55 8.29 8.38 2iybD1 TYR 87 HA -0.17 0.22 0.97 -0.75 4.56 4.83 2iybD1 TYR 87 HB2 -1.90 0.04 0.13 -0.04 3.06 1.29 2iybD1 TYR 87 HB3 -1.06 0.01 0.02 -0.04 2.98 1.91 2iybD1 TYR 87 HD2 -0.21 0.08 0.01 -0.04 7.15 7.00 2iybD1 TYR 87 HE2 0.05 0.02 0.01 -0.04 6.85 6.89 2iybD1 GLY 88 H -0.03 0.70 0.32 -0.55 8.43 8.87 2iybD1 GLY 88 HA2 -0.50 0.26 0.91 -0.51 4.01 4.17 2iybD1 GLY 88 HA3 -0.60 -0.05 0.23 -0.51 4.01 3.09 2iybD1 LEU 89 H -0.96 0.85 0.33 -0.55 8.37 8.05 2iybD1 LEU 89 HA -0.65 0.25 1.03 -0.75 4.35 4.23 2iybD1 LEU 89 HB2 -0.87 -0.03 0.11 -0.04 1.64 0.80 2iybD1 LEU 89 HB3 -1.32 -0.03 -0.11 -0.04 1.64 0.14 2iybD1 LEU 89 HG -0.18 -0.01 -0.35 -0.04 1.64 1.06 2iybD1 LEU 89 HD13 -0.55 -0.00 -0.18 -0.04 0.93 0.15 2iybD1 LEU 89 HD23 -0.29 0.02 -0.13 -0.04 0.89 0.45 2iybD1 ASN 90 H -0.56 0.69 0.18 -0.55 8.53 8.29 2iybD1 ASN 90 HA -0.20 0.21 0.96 -0.75 4.76 4.97 2iybD1 ASN 90 HB2 -0.03 -0.02 0.02 -0.04 2.88 2.82 2iybD1 ASN 90 HB3 -0.26 -0.10 0.23 -0.04 2.79 2.62 2iybD1 ASN 90 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 2iybD1 ASN 90 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.59 2iybD1 PHE 91 H -0.10 0.70 0.27 -0.55 8.34 8.66 2iybD1 PHE 91 HA -0.04 0.12 0.52 -0.75 4.62 4.47 2iybD1 PHE 91 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 2iybD1 PHE 91 HB3 -0.03 -0.16 0.12 -0.04 3.06 2.95 2iybD1 PHE 91 HD2 -0.23 0.08 -0.22 -0.04 7.28 6.87 2iybD1 PHE 91 HE2 -0.54 -0.03 -0.13 -0.04 7.38 6.64 2iybD1 PHE 91 HZ -0.16 -0.00 -0.11 -0.04 7.32 7.01 2iybD1 GLY 92 H 0.34 0.43 0.26 -0.55 8.43 8.92 2iybD1 GLY 92 HA2 0.26 0.11 0.51 -0.51 4.01 4.38 2iybD1 GLY 92 HA3 0.14 -0.03 0.36 -0.51 4.01 3.97 2iybD1 SER 93 H 0.14 0.11 0.03 -0.55 8.46 8.19 2iybD1 SER 93 HA 0.04 0.27 0.75 -0.75 4.49 4.80 2iybD1 SER 93 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2iybD1 SER 93 HB3 0.02 0.17 -0.11 -0.04 3.93 3.97 2iybD1 LYS 94 H 0.01 0.23 0.15 -0.55 8.42 8.26 2iybD1 LYS 94 HA -0.03 0.22 0.58 -0.75 4.32 4.33 2iybD1 LYS 94 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 2iybD1 LYS 94 HB3 -0.00 0.07 0.05 -0.04 1.79 1.87 2iybD1 GLU 95 H -0.01 0.08 -0.05 -0.55 8.60 8.08 2iybD1 GLU 95 HA -0.03 0.13 0.46 -0.75 4.29 4.10 2iybD1 GLU 95 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 2iybD1 GLU 95 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 2iybD1 GLU 95 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2iybD1 GLU 95 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 2iybD1 ASP 96 H -0.01 0.01 -0.18 -0.55 8.40 7.67 2iybD1 ASP 96 HA -0.02 0.08 0.42 -0.75 4.63 4.36 2iybD1 ASP 96 HB2 0.09 -0.01 0.22 -0.04 2.71 2.97 2iybD1 ASP 96 HB3 0.20 0.09 0.10 -0.04 2.70 3.05 2iybD1 ALA 97 H -0.29 0.34 -0.27 -0.55 8.40 7.63 2iybD1 ALA 97 HA -2.07 -0.00 0.46 -0.75 4.34 1.97 2iybD1 ALA 97 HB3 -0.45 0.02 0.17 -0.04 1.41 1.11 2iybD1 ASN 98 H -0.13 0.66 0.05 -0.55 8.53 8.57 2iybD1 ASN 98 HA 0.02 0.02 0.40 -0.75 4.76 4.45 2iybD1 ASN 98 HB2 -0.04 0.06 0.15 -0.04 2.88 3.02 2iybD1 ASN 98 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 2iybD1 ASN 98 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 2iybD1 ASN 98 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.59 2iybD1 VAL 99 H -0.07 0.44 -0.23 -0.55 8.24 7.83 2iybD1 VAL 99 HA -0.04 0.05 0.43 -0.75 4.13 3.82 2iybD1 VAL 99 HB -0.01 0.06 0.15 -0.04 2.12 2.27 2iybD1 VAL 99 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.84 2iybD1 VAL 99 HG23 -0.03 0.06 0.04 -0.04 0.95 0.98 2iybD1 PHE 100 H 0.04 0.51 -0.05 -0.55 8.34 8.28 2iybD1 PHE 100 HA -0.03 -0.01 0.35 -0.75 4.62 4.18 2iybD1 PHE 100 HB2 0.09 0.05 0.06 -0.04 3.15 3.31 2iybD1 PHE 100 HB3 0.04 0.07 0.05 -0.04 3.06 3.18 2iybD1 PHE 100 HD2 0.19 0.02 -0.26 -0.04 7.28 7.20 2iybD1 PHE 100 HE2 -0.01 0.01 -0.32 -0.04 7.38 7.02 2iybD1 PHE 100 HZ -0.00 0.01 -0.19 -0.04 7.32 7.09 2iybD1 ALA 101 H 0.16 0.66 -0.14 -0.55 8.40 8.54 2iybD1 ALA 101 HA 0.05 -0.01 0.28 -0.75 4.34 3.90 2iybD1 ALA 101 HB3 0.25 0.02 0.04 -0.04 1.41 1.67 2iybD1 SER 102 H -0.03 0.56 -0.22 -0.55 8.46 8.22 2iybD1 SER 102 HA -0.06 0.01 0.42 -0.75 4.49 4.10 2iybD1 SER 102 HB2 -0.04 0.05 0.15 -0.04 3.95 4.07 2iybD1 SER 102 HB3 -0.06 0.11 0.18 -0.04 3.93 4.11 2iybD1 ALA 103 H -0.17 0.52 -0.16 -0.55 8.40 8.04 2iybD1 ALA 103 HA -0.13 0.04 0.52 -0.75 4.34 4.01 2iybD1 ALA 103 HB3 -0.26 0.02 0.04 -0.04 1.41 1.17 2iybD1 MET 104 H -0.41 0.61 -0.14 -0.55 8.47 7.97 2iybD1 MET 104 HA -0.51 0.00 0.48 -0.75 4.52 3.73 2iybD1 MET 104 HB2 -0.80 -0.02 -0.01 -0.04 2.15 1.28 2iybD1 MET 104 HB3 -0.77 0.12 0.09 -0.04 2.03 1.42 2iybD1 MET 104 HG2 -1.47 -0.04 -0.12 -0.04 2.63 0.96 2iybD1 MET 104 HG3 -0.59 0.03 -0.23 -0.04 2.56 1.73 2iybD1 MET 104 HE3 -0.67 -0.01 -0.14 -0.04 2.10 1.25 2iybD1 MET 105 H -0.23 0.62 -0.10 -0.55 8.47 8.21 2iybD1 MET 105 HA -0.16 0.04 0.44 -0.75 4.52 4.08 2iybD1 MET 105 HB2 -0.08 0.11 0.14 -0.04 2.15 2.27 2iybD1 MET 105 HB3 -0.07 -0.04 0.04 -0.04 2.03 1.92 2iybD1 MET 105 HG2 -0.09 0.15 0.06 -0.04 2.63 2.71 2iybD1 MET 105 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.41 2iybD1 MET 105 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.97 2iybD1 HIS 106 H -0.10 0.35 -0.32 -0.55 8.41 7.79 2iybD1 HIS 106 HA -0.16 0.06 0.54 -0.75 4.63 4.32 2iybD1 HIS 106 HB2 -0.13 0.03 0.10 -0.04 3.26 3.22 2iybD1 HIS 106 HB3 -0.20 0.08 0.16 -0.04 3.20 3.21 2iybD1 HIS 106 HD2 -0.08 -0.01 0.02 -0.04 6.97 6.86 2iybD1 HIS 106 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2iybD1 ALA 107 H -0.40 0.56 -0.06 -0.55 8.40 7.96 2iybD1 ALA 107 HA -1.37 0.01 0.43 -0.75 4.34 2.65 2iybD1 ALA 107 HB3 -0.97 0.02 0.07 -0.04 1.41 0.49 2iybD1 LEU 108 H -0.39 0.50 -0.23 -0.55 8.37 7.70 2iybD1 LEU 108 HA -0.26 0.04 0.47 -0.75 4.35 3.85 2iybD1 LEU 108 HB2 -0.20 0.07 0.10 -0.04 1.64 1.57 2iybD1 LEU 108 HB3 -0.14 0.02 0.00 -0.04 1.64 1.48 2iybD1 LEU 108 HG -0.28 0.03 0.02 -0.04 1.64 1.37 2iybD1 LEU 108 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.72 2iybD1 LEU 108 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.67 2iybD1 GLU 109 H -0.25 0.33 -0.31 -0.55 8.60 7.83 2iybD1 GLU 109 HA -0.11 0.03 0.45 -0.75 4.29 3.91 2iybD1 GLU 109 HB2 -0.09 0.08 0.15 -0.04 2.09 2.19 2iybD1 GLU 109 HB3 -0.15 0.06 0.21 -0.04 1.99 2.08 2iybD1 GLU 109 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 2iybD1 GLU 109 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 2iybD1 VAL 110 H -0.39 0.61 -0.12 -0.55 8.24 7.79 2iybD1 VAL 110 HA -0.12 -0.01 0.49 -0.75 4.13 3.73 2iybD1 VAL 110 HB -0.40 0.14 0.17 -0.04 2.12 1.99 2iybD1 VAL 110 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 2iybD1 VAL 110 HG23 -0.52 0.03 0.02 -0.04 0.95 0.44 2iybD1 LEU 111 H -0.20 0.41 -0.18 -0.55 8.37 7.86 2iybD1 LEU 111 HA 0.02 0.07 0.43 -0.75 4.35 4.11 2iybD1 LEU 111 HB2 -0.10 0.09 0.14 -0.04 1.64 1.73 2iybD1 LEU 111 HB3 -0.01 -0.13 0.12 -0.04 1.64 1.58 2iybD1 LEU 111 HG -0.06 0.17 0.08 -0.04 1.64 1.78 2iybD1 LEU 111 HD13 0.03 -0.08 -0.07 -0.04 0.93 0.77 2iybD1 LEU 111 HD23 0.21 -0.04 0.08 -0.04 0.89 1.10 2iybD1 ASN 112 H -0.08 0.27 -0.47 -0.55 8.53 7.71 2iybD1 ASN 112 HA -0.02 0.12 0.82 -0.75 4.76 4.93 2iybD1 ASN 112 HB2 -0.06 0.08 0.12 -0.04 2.88 2.98 2iybD1 ASN 112 HB3 -0.03 -0.10 0.16 -0.04 2.79 2.77 2iybD1 ASN 112 HD21 -0.05 0.32 0.15 -0.04 7.03 7.41 2iybD1 ASN 112 HD22 -0.08 0.35 0.07 -0.04 7.74 8.03 2iybD1 SER 113 H -0.03 0.29 -0.38 -0.55 8.46 7.79 2iybD1 SER 113 HA -0.02 0.08 0.29 -0.75 4.49 4.08 2iybD1 SER 113 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.88 2iybD1 SER 113 HB3 -0.03 0.17 0.12 -0.04 3.93 4.15