============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 -86.511 34.723 44.876 -99.200 -91.000 HIS 12 0.900 -89.848 29.891 35.755 -99.200 -91.000 PHE 15 1.000 -92.796 34.216 26.306 -99.200 -91.000 TRP 32 1.040 -94.282 25.600 46.359 -99.200 -91.000 TRP6 32 1.020 -96.014 24.626 45.087 -99.200 -91.000 PHE 40 1.000 -106.678 30.518 36.925 -99.200 -91.000 PHE 49 1.000 -108.324 35.788 36.908 -99.200 -91.000 TYR 65 0.840 -92.849 30.164 57.166 -99.200 -91.000 PHE 93 1.000 -97.236 39.701 51.535 -99.200 -91.000 HIS 106 0.900 -72.706 37.830 29.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1qK1 ARG 12 HA -0.10 -0.03 0.10 -0.75 4.34 3.56 3i1qK1 ARG 12 HB2 -0.19 -0.16 0.10 -0.04 1.90 1.61 3i1qK1 ARG 12 HB3 -0.12 -0.01 0.05 -0.04 1.80 1.69 3i1qK1 ARG 12 HG2 -0.19 -0.00 -0.03 -0.04 1.67 1.41 3i1qK1 ARG 12 HG3 -0.52 -0.01 -0.18 -0.04 1.67 0.91 3i1qK1 ARG 12 HD2 -0.19 -0.01 -0.02 -0.04 3.22 2.97 3i1qK1 ARG 12 HD3 -0.11 -0.01 -0.00 -0.04 3.22 3.06 3i1qK1 LYS 13 H -0.14 0.03 0.04 -0.55 8.42 7.80 3i1qK1 LYS 13 HA -0.05 -0.02 0.34 -0.75 4.32 3.84 3i1qK1 LYS 13 HB2 -0.40 -0.00 -0.13 -0.04 1.87 1.30 3i1qK1 LYS 13 HB3 -0.01 -0.11 0.08 -0.04 1.79 1.71 3i1qK1 LYS 13 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 3i1qK1 LYS 13 HG3 0.10 -0.01 -0.02 -0.04 1.46 1.50 3i1qK1 LYS 13 HD2 0.09 -0.02 -0.16 -0.04 1.69 1.55 3i1qK1 LYS 13 HD3 0.02 0.06 -0.09 -0.04 1.68 1.63 3i1qK1 LYS 13 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 3i1qK1 LYS 13 HE3 0.09 -0.03 -0.03 -0.04 2.99 2.97 3i1qK1 GLN 14 H -0.04 -0.04 0.16 -0.55 8.47 8.01 3i1qK1 GLN 14 HA 0.04 -0.02 0.03 -0.75 4.36 3.66 3i1qK1 GLN 14 HB2 -0.02 0.13 -0.21 -0.04 2.15 2.00 3i1qK1 GLN 14 HB3 0.00 -0.02 0.45 -0.04 2.02 2.41 3i1qK1 GLN 14 HG2 0.00 -0.07 0.01 -0.04 2.40 2.29 3i1qK1 GLN 14 HG3 0.02 0.00 -0.06 -0.04 2.39 2.31 3i1qK1 GLN 14 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 3i1qK1 GLN 14 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.60 3i1qK1 VAL 15 H 0.11 0.67 0.20 -0.55 8.24 8.67 3i1qK1 VAL 15 HA 0.06 0.22 0.86 -0.75 4.13 4.51 3i1qK1 VAL 15 HB 0.12 -0.03 -0.07 -0.04 2.12 2.10 3i1qK1 VAL 15 HG13 0.12 0.02 -0.15 -0.04 0.97 0.91 3i1qK1 VAL 15 HG23 0.06 -0.04 0.05 -0.04 0.95 0.98 3i1qK1 SER 16 H 0.08 0.40 0.10 -0.55 8.46 8.48 3i1qK1 SER 16 HA 0.05 0.23 0.66 -0.75 4.49 4.67 3i1qK1 SER 16 HB2 0.03 -0.09 0.08 -0.04 3.95 3.93 3i1qK1 SER 16 HB3 0.03 0.03 -0.28 -0.04 3.93 3.67 3i1qK1 ASP 17 H 0.05 0.49 -0.38 -0.55 8.40 8.01 3i1qK1 ASP 17 HA 0.06 0.17 1.00 -0.75 4.63 5.11 3i1qK1 ASP 17 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 3i1qK1 ASP 17 HB3 0.04 -0.02 0.15 -0.04 2.70 2.82 3i1qK1 GLY 18 H 0.05 0.15 -0.04 -0.55 8.43 8.04 3i1qK1 GLY 18 HA2 0.02 0.08 0.93 -0.51 4.01 4.54 3i1qK1 GLY 18 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 3i1qK1 VAL 19 H -0.01 0.50 0.22 -0.55 8.24 8.40 3i1qK1 VAL 19 HA -0.08 0.19 0.93 -0.75 4.13 4.42 3i1qK1 VAL 19 HB 0.03 -0.10 -0.08 -0.04 2.12 1.93 3i1qK1 VAL 19 HG13 -0.35 0.05 -0.26 -0.04 0.97 0.36 3i1qK1 VAL 19 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 3i1qK1 ALA 20 H -0.15 0.38 -0.04 -0.55 8.40 8.04 3i1qK1 ALA 20 HA -0.10 0.14 0.76 -0.75 4.34 4.39 3i1qK1 ALA 20 HB3 -0.15 -0.01 -0.07 -0.04 1.41 1.14 3i1qK1 HIS 21 H 0.06 0.73 0.35 -0.55 8.41 9.01 3i1qK1 HIS 21 HA -0.02 0.28 1.05 -0.75 4.63 5.19 3i1qK1 HIS 21 HB2 -0.01 0.19 0.26 -0.04 3.26 3.66 3i1qK1 HIS 21 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.11 3i1qK1 HIS 21 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 3i1qK1 HIS 21 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.62 3i1qK1 ILE 22 H 0.04 0.55 0.26 -0.55 8.25 8.54 3i1qK1 ILE 22 HA 0.05 0.30 1.16 -0.75 4.18 4.94 3i1qK1 ILE 22 HB -0.01 0.08 -0.06 -0.04 1.89 1.85 3i1qK1 ILE 22 HG12 -0.03 0.12 -0.02 -0.04 1.49 1.52 3i1qK1 ILE 22 HG13 -0.02 -0.18 0.34 -0.04 1.21 1.30 3i1qK1 ILE 22 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 3i1qK1 ILE 22 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 3i1qK1 HIS 23 H 0.11 0.70 0.30 -0.55 8.41 8.97 3i1qK1 HIS 23 HA -0.03 0.15 0.81 -0.75 4.63 4.81 3i1qK1 HIS 23 HB2 -0.04 0.03 0.07 -0.04 3.26 3.28 3i1qK1 HIS 23 HB3 -0.04 -0.10 0.28 -0.04 3.20 3.29 3i1qK1 HIS 23 HD2 -0.05 -0.11 -0.02 -0.04 6.97 6.75 3i1qK1 HIS 23 HE1 -0.04 0.01 -0.07 -0.04 7.75 7.62 3i1qK1 ALA 24 H -0.18 0.81 0.28 -0.55 8.40 8.76 3i1qK1 ALA 24 HA -0.16 -0.03 0.59 -0.75 4.34 3.99 3i1qK1 ALA 24 HB3 -0.13 0.11 -0.04 -0.04 1.41 1.31 3i1qK1 SER 25 H -0.35 0.22 0.16 -0.55 8.46 7.94 3i1qK1 SER 25 HA -0.31 0.05 0.49 -0.75 4.49 3.97 3i1qK1 SER 25 HB2 -0.05 -0.08 0.16 -0.04 3.95 3.94 3i1qK1 SER 25 HB3 -0.28 0.03 0.06 -0.04 3.93 3.70 3i1qK1 PHE 26 H 0.06 0.04 0.15 -0.55 8.34 8.04 3i1qK1 PHE 26 HA -0.03 0.20 0.59 -0.75 4.62 4.62 3i1qK1 PHE 26 HB2 -0.02 -0.06 0.12 -0.04 3.15 3.15 3i1qK1 PHE 26 HB3 -0.01 0.01 0.00 -0.04 3.06 3.02 3i1qK1 PHE 26 HD2 -0.02 -0.00 0.05 -0.04 7.28 7.27 3i1qK1 PHE 26 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.33 3i1qK1 PHE 26 HZ -0.01 -0.00 0.02 -0.04 7.32 7.28 3i1qK1 ASN 27 H 0.09 -0.05 -0.05 -0.55 8.53 7.98 3i1qK1 ASN 27 HA 0.07 0.21 0.66 -0.75 4.76 4.95 3i1qK1 ASN 27 HB2 0.06 -0.02 -0.03 -0.04 2.88 2.85 3i1qK1 ASN 27 HB3 0.05 -0.02 0.02 -0.04 2.79 2.80 3i1qK1 ASN 27 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 3i1qK1 ASN 27 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 3i1qK1 ASN 28 H 0.02 0.10 -0.12 -0.55 8.53 7.98 3i1qK1 ASN 28 HA 0.04 0.22 0.42 -0.75 4.76 4.69 3i1qK1 ASN 28 HB2 0.05 0.01 -0.34 -0.04 2.88 2.56 3i1qK1 ASN 28 HB3 0.06 0.01 -0.12 -0.04 2.79 2.69 3i1qK1 ASN 28 HD21 0.08 -0.41 0.12 -0.04 7.03 6.78 3i1qK1 ASN 28 HD22 0.06 0.12 -0.01 -0.04 7.74 7.87 3i1qK1 THR 29 H 0.04 0.09 0.12 -0.55 8.28 7.98 3i1qK1 THR 29 HA -0.03 0.47 0.81 -0.75 4.39 4.89 3i1qK1 THR 29 HB 0.01 -0.13 0.01 -0.04 4.32 4.17 3i1qK1 THR 29 HG23 -0.02 -0.00 -0.25 -0.04 1.22 0.91 3i1qK1 ILE 30 H 0.08 0.53 0.24 -0.55 8.25 8.55 3i1qK1 ILE 30 HA 0.07 0.11 1.10 -0.75 4.18 4.71 3i1qK1 ILE 30 HB -0.04 0.05 -0.05 -0.04 1.89 1.81 3i1qK1 ILE 30 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 3i1qK1 ILE 30 HG13 0.17 0.02 0.25 -0.04 1.21 1.61 3i1qK1 ILE 30 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.74 3i1qK1 ILE 30 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.64 3i1qK1 VAL 31 H 0.12 0.41 0.12 -0.55 8.24 8.33 3i1qK1 VAL 31 HA 0.06 0.31 1.06 -0.75 4.13 4.80 3i1qK1 VAL 31 HB 0.07 0.09 0.15 -0.04 2.12 2.39 3i1qK1 VAL 31 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.70 3i1qK1 VAL 31 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 3i1qK1 THR 32 H 0.09 0.94 0.40 -0.55 8.28 9.16 3i1qK1 THR 32 HA 0.19 0.24 1.14 -0.75 4.39 5.21 3i1qK1 THR 32 HB 0.05 0.01 0.09 -0.04 4.32 4.43 3i1qK1 THR 32 HG23 0.09 -0.02 -0.20 -0.04 1.22 1.04 3i1qK1 ILE 33 H 0.06 0.81 0.40 -0.55 8.25 8.96 3i1qK1 ILE 33 HA 0.01 0.29 1.13 -0.75 4.18 4.86 3i1qK1 ILE 33 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 3i1qK1 ILE 33 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.36 3i1qK1 ILE 33 HG13 -0.09 0.10 -0.18 -0.04 1.21 1.00 3i1qK1 ILE 33 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 3i1qK1 ILE 33 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.46 3i1qK1 THR 34 H 0.05 0.64 0.39 -0.55 8.28 8.82 3i1qK1 THR 34 HA -0.01 0.12 0.97 -0.75 4.39 4.72 3i1qK1 THR 34 HB 0.05 0.07 -0.03 -0.04 4.32 4.37 3i1qK1 THR 34 HG23 0.21 0.13 -0.09 -0.04 1.22 1.42 3i1qK1 ASP 35 H 0.02 -0.07 0.13 -0.55 8.40 7.94 3i1qK1 ASP 35 HA 0.03 0.24 0.69 -0.75 4.63 4.84 3i1qK1 ASP 35 HB2 0.04 0.02 0.12 -0.04 2.71 2.86 3i1qK1 ASP 35 HB3 0.05 0.13 0.05 -0.04 2.70 2.88 3i1qK1 ARG 36 H 0.03 0.30 0.21 -0.55 8.46 8.45 3i1qK1 ARG 36 HA 0.02 0.10 0.25 -0.75 4.34 3.96 3i1qK1 ARG 36 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 3i1qK1 ARG 36 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 3i1qK1 ARG 36 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 3i1qK1 ARG 36 HG3 0.03 0.18 0.18 -0.04 1.67 2.01 3i1qK1 ARG 36 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 3i1qK1 ARG 36 HD3 0.02 0.05 0.09 -0.04 3.22 3.34 3i1qK1 GLN 37 H 0.03 -0.00 -0.29 -0.55 8.47 7.66 3i1qK1 GLN 37 HA 0.02 0.12 0.46 -0.75 4.36 4.21 3i1qK1 GLN 37 HB2 0.02 -0.02 -0.12 -0.04 2.15 1.99 3i1qK1 GLN 37 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 3i1qK1 GLN 37 HG2 0.02 -0.09 0.01 -0.04 2.40 2.30 3i1qK1 GLN 37 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 3i1qK1 GLN 37 HE21 0.02 0.03 -0.06 -0.04 6.97 6.92 3i1qK1 GLN 37 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.60 3i1qK1 GLY 38 H 0.04 0.09 -0.52 -0.55 8.43 7.48 3i1qK1 GLY 38 HA2 0.04 -0.09 0.33 -0.51 4.01 3.79 3i1qK1 GLY 38 HA3 0.02 0.18 0.55 -0.51 4.01 4.24 3i1qK1 ASN 39 H 0.02 -0.27 0.21 -0.55 8.53 7.95 3i1qK1 ASN 39 HA 0.00 0.18 0.49 -0.75 4.76 4.67 3i1qK1 ASN 39 HB2 0.03 -0.14 -0.12 -0.04 2.88 2.61 3i1qK1 ASN 39 HB3 0.03 0.08 0.16 -0.04 2.79 3.01 3i1qK1 ASN 39 HD21 0.02 0.02 -0.15 -0.04 7.03 6.88 3i1qK1 ASN 39 HD22 0.02 -0.22 -0.39 -0.04 7.74 7.11 3i1qK1 ALA 40 H 0.01 -0.20 0.16 -0.55 8.40 7.82 3i1qK1 ALA 40 HA 0.01 0.00 0.36 -0.75 4.34 3.96 3i1qK1 ALA 40 HB3 0.04 0.08 -0.09 -0.04 1.41 1.40 3i1qK1 LEU 41 H -0.04 0.34 0.40 -0.55 8.37 8.53 3i1qK1 LEU 41 HA -0.22 0.19 0.96 -0.75 4.35 4.51 3i1qK1 LEU 41 HB2 -0.31 0.11 0.00 -0.04 1.64 1.41 3i1qK1 LEU 41 HB3 -1.06 -0.02 0.06 -0.04 1.64 0.58 3i1qK1 LEU 41 HG -0.09 -0.26 -0.24 -0.04 1.64 1.00 3i1qK1 LEU 41 HD13 -0.10 -0.01 -0.36 -0.04 0.93 0.42 3i1qK1 LEU 41 HD23 -0.04 0.09 -0.17 -0.04 0.89 0.73 3i1qK1 GLY 42 H -0.03 0.06 0.34 -0.55 8.43 8.26 3i1qK1 GLY 42 HA2 -0.12 0.02 0.45 -0.51 4.01 3.84 3i1qK1 GLY 42 HA3 -0.13 0.26 0.53 -0.51 4.01 4.16 3i1qK1 TRP 43 H -0.54 0.27 0.26 -0.55 7.97 7.41 3i1qK1 TRP 43 HA -0.03 0.30 1.08 -0.75 4.62 5.22 3i1qK1 TRP 43 HB2 -0.01 0.01 0.02 -0.04 3.23 3.20 3i1qK1 TRP 43 HB3 -0.02 -0.10 -0.08 -0.04 3.23 2.99 3i1qK1 TRP 43 HD1 -0.02 -0.03 -0.09 -0.04 7.22 7.03 3i1qK1 TRP 43 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 3i1qK1 TRP 43 HE3 -0.01 -0.01 -0.49 -0.04 7.59 7.04 3i1qK1 TRP 43 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 3i1qK1 TRP 43 HZ3 -0.00 -0.13 0.00 -0.04 7.13 6.95 3i1qK1 TRP 43 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 3i1qK1 ALA 44 H 0.33 0.56 0.28 -0.55 8.40 9.02 3i1qK1 ALA 44 HA 0.27 0.02 0.58 -0.75 4.34 4.46 3i1qK1 ALA 44 HB3 0.02 0.11 -0.04 -0.04 1.41 1.47 3i1qK1 THR 45 H 0.43 0.15 0.11 -0.55 8.28 8.43 3i1qK1 THR 45 HA 0.14 0.11 0.67 -0.75 4.39 4.56 3i1qK1 THR 45 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 3i1qK1 THR 45 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 3i1qK1 ALA 46 H 0.09 0.61 0.33 -0.55 8.40 8.88 3i1qK1 ALA 46 HA 0.14 0.12 0.26 -0.75 4.34 4.11 3i1qK1 ALA 46 HB3 0.09 -0.02 0.11 -0.04 1.41 1.55 3i1qK1 GLY 47 H 0.10 -0.01 -0.04 -0.55 8.43 7.94 3i1qK1 GLY 47 HA2 0.18 0.31 0.44 -0.51 4.01 4.43 3i1qK1 GLY 47 HA3 0.10 -0.06 0.28 -0.51 4.01 3.81 3i1qK1 GLY 48 H 0.10 -0.06 -0.31 -0.55 8.43 7.61 3i1qK1 GLY 48 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 3i1qK1 GLY 48 HA3 0.12 -0.05 0.27 -0.51 4.01 3.84 3i1qK1 SER 49 H 0.03 0.36 -0.72 -0.55 8.46 7.58 3i1qK1 SER 49 HA -0.11 0.05 0.63 -0.75 4.49 4.31 3i1qK1 SER 49 HB2 0.01 0.21 0.08 -0.04 3.95 4.20 3i1qK1 SER 49 HB3 -0.24 -0.11 0.14 -0.04 3.93 3.69 3i1qK1 GLY 50 H -0.12 0.31 -0.60 -0.55 8.43 7.48 3i1qK1 GLY 50 HA2 -0.12 -0.05 0.30 -0.51 4.01 3.62 3i1qK1 GLY 50 HA3 -0.35 -0.01 0.47 -0.51 4.01 3.60 3i1qK1 PHE 51 H -0.93 0.19 0.21 -0.55 8.34 7.26 3i1qK1 PHE 51 HA 0.05 -0.06 0.33 -0.75 4.62 4.18 3i1qK1 PHE 51 HB2 0.08 -0.12 -0.18 -0.04 3.15 2.89 3i1qK1 PHE 51 HB3 0.09 -0.02 0.09 -0.04 3.06 3.18 3i1qK1 PHE 51 HD2 0.13 -0.05 -0.05 -0.04 7.28 7.26 3i1qK1 PHE 51 HE2 0.12 0.04 0.04 -0.04 7.38 7.54 3i1qK1 PHE 51 HZ -0.20 -0.06 0.09 -0.04 7.32 7.11 3i1qK1 ARG 52 H 0.17 0.12 0.23 -0.55 8.46 8.43 3i1qK1 ARG 52 HA 0.14 0.22 0.95 -0.75 4.34 4.91 3i1qK1 ARG 52 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 3i1qK1 ARG 52 HB3 0.07 -0.09 0.14 -0.04 1.80 1.87 3i1qK1 ARG 52 HG2 0.08 0.38 -0.24 -0.04 1.67 1.84 3i1qK1 ARG 52 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 3i1qK1 ARG 52 HD2 0.10 0.08 0.03 -0.04 3.22 3.39 3i1qK1 ARG 52 HD3 0.06 0.03 -0.11 -0.04 3.22 3.16 3i1qK1 GLY 53 H 0.07 0.22 0.19 -0.55 8.43 8.36 3i1qK1 GLY 53 HA2 0.04 0.12 0.37 -0.51 4.01 4.04 3i1qK1 GLY 53 HA3 0.04 0.07 0.52 -0.51 4.01 4.13 3i1qK1 SER 54 H 0.03 0.19 0.21 -0.55 8.46 8.35 3i1qK1 SER 54 HA 0.02 0.13 0.47 -0.75 4.49 4.35 3i1qK1 SER 54 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 3i1qK1 SER 54 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 3i1qK1 ARG 55 H 0.04 0.27 -0.48 -0.55 8.46 7.74 3i1qK1 ARG 55 HA -0.03 0.10 0.57 -0.75 4.34 4.23 3i1qK1 ARG 55 HB2 0.12 0.29 0.10 -0.04 1.90 2.38 3i1qK1 ARG 55 HB3 0.14 -0.03 -0.07 -0.04 1.80 1.80 3i1qK1 ARG 55 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.58 3i1qK1 ARG 55 HG3 0.08 0.01 0.08 -0.04 1.67 1.81 3i1qK1 ARG 55 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 3i1qK1 ARG 55 HD3 0.14 -0.01 0.03 -0.04 3.22 3.34 3i1qK1 LYS 56 H 0.09 0.03 -0.64 -0.55 8.42 7.34 3i1qK1 LYS 56 HA 0.05 0.09 0.20 -0.75 4.32 3.91 3i1qK1 LYS 56 HB2 0.14 -0.12 -0.06 -0.04 1.87 1.79 3i1qK1 LYS 56 HB3 0.20 0.26 0.06 -0.04 1.79 2.27 3i1qK1 LYS 56 HG2 0.08 -0.19 0.06 -0.04 1.46 1.37 3i1qK1 LYS 56 HG3 0.06 0.28 -0.08 -0.04 1.46 1.68 3i1qK1 LYS 56 HD2 0.08 -0.07 0.03 -0.04 1.69 1.69 3i1qK1 LYS 56 HD3 0.08 -0.08 0.12 -0.04 1.68 1.77 3i1qK1 LYS 56 HE2 0.05 -0.22 0.11 -0.04 2.99 2.89 3i1qK1 LYS 56 HE3 0.05 0.26 0.07 -0.04 2.99 3.32 3i1qK1 SER 57 H 0.02 0.27 -0.47 -0.55 8.46 7.73 3i1qK1 SER 57 HA 0.03 0.12 0.05 -0.75 4.49 3.94 3i1qK1 SER 57 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 3i1qK1 SER 57 HB3 0.04 0.09 0.19 -0.04 3.93 4.21 3i1qK1 THR 58 H -0.04 0.29 -1.11 -0.55 8.28 6.88 3i1qK1 THR 58 HA 0.00 0.24 0.75 -0.75 4.39 4.63 3i1qK1 THR 58 HB 0.00 -0.12 0.11 -0.04 4.32 4.27 3i1qK1 THR 58 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.02 3i1qK1 PRO 59 HA -0.00 -0.11 0.55 -0.51 4.44 4.37 3i1qK1 PRO 59 HB2 0.03 0.08 0.01 -0.04 2.28 2.36 3i1qK1 PRO 59 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 3i1qK1 PRO 59 HG2 0.04 -0.03 0.16 -0.04 2.03 2.17 3i1qK1 PRO 59 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 3i1qK1 PRO 59 HD2 0.01 0.18 0.28 -0.04 3.68 4.12 3i1qK1 PRO 59 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 3i1qK1 PHE 60 H 0.13 0.19 -0.06 -0.55 8.34 8.05 3i1qK1 PHE 60 HA -0.03 0.09 0.47 -0.75 4.62 4.39 3i1qK1 PHE 60 HB2 -0.06 0.03 0.10 -0.04 3.15 3.18 3i1qK1 PHE 60 HB3 -0.14 0.01 0.08 -0.04 3.06 2.97 3i1qK1 PHE 60 HD2 -0.22 0.01 -0.06 -0.04 7.28 6.97 3i1qK1 PHE 60 HE2 0.10 0.03 -0.03 -0.04 7.38 7.44 3i1qK1 PHE 60 HZ 0.15 0.03 -0.01 -0.04 7.32 7.44 3i1qK1 ALA 61 H -0.09 0.12 -0.34 -0.55 8.40 7.54 3i1qK1 ALA 61 HA -0.53 0.06 0.36 -0.75 4.34 3.49 3i1qK1 ALA 61 HB3 -0.20 0.14 0.08 -0.04 1.41 1.39 3i1qK1 ALA 62 H -0.05 0.29 -0.35 -0.55 8.40 7.75 3i1qK1 ALA 62 HA 0.02 0.06 0.37 -0.75 4.34 4.04 3i1qK1 ALA 62 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 3i1qK1 GLN 63 H -0.12 0.36 -0.46 -0.55 8.47 7.71 3i1qK1 GLN 63 HA -0.04 0.15 0.67 -0.75 4.36 4.39 3i1qK1 GLN 63 HB2 -0.03 0.02 0.08 -0.04 2.15 2.18 3i1qK1 GLN 63 HB3 -0.15 0.14 0.22 -0.04 2.02 2.19 3i1qK1 GLN 63 HG2 -0.10 0.02 -0.20 -0.04 2.40 2.08 3i1qK1 GLN 63 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 3i1qK1 GLN 63 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.97 3i1qK1 GLN 63 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 3i1qK1 VAL 64 H -0.19 0.45 -0.01 -0.55 8.24 7.94 3i1qK1 VAL 64 HA -0.07 0.07 0.47 -0.75 4.13 3.85 3i1qK1 VAL 64 HB -0.06 -0.03 0.13 -0.04 2.12 2.12 3i1qK1 VAL 64 HG13 -0.49 0.03 0.09 -0.04 0.97 0.57 3i1qK1 VAL 64 HG23 0.07 0.04 -0.10 -0.04 0.95 0.93 3i1qK1 ALA 65 H 0.02 0.34 -0.22 -0.55 8.40 8.00 3i1qK1 ALA 65 HA 0.03 0.07 0.56 -0.75 4.34 4.25 3i1qK1 ALA 65 HB3 0.08 0.06 -0.23 -0.04 1.41 1.28 3i1qK1 ALA 66 H -0.00 0.13 -0.70 -0.55 8.40 7.28 3i1qK1 ALA 66 HA 0.00 0.05 0.51 -0.75 4.34 4.14 3i1qK1 ALA 66 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 3i1qK1 GLU 67 H -0.00 0.14 -0.27 -0.55 8.60 7.92 3i1qK1 GLU 67 HA 0.04 0.22 0.62 -0.75 4.29 4.41 3i1qK1 GLU 67 HB2 -0.00 -0.00 0.20 -0.04 2.09 2.24 3i1qK1 GLU 67 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 3i1qK1 GLU 67 HG2 0.02 0.09 0.05 -0.04 2.34 2.47 3i1qK1 GLU 67 HG3 -0.00 0.21 0.06 -0.04 2.34 2.56 3i1qK1 ARG 68 H -0.00 0.47 -0.02 -0.55 8.46 8.35 3i1qK1 ARG 68 HA -0.01 0.01 0.36 -0.75 4.34 3.94 3i1qK1 ARG 68 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 3i1qK1 ARG 68 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 3i1qK1 ARG 68 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 3i1qK1 ARG 68 HG3 -0.03 0.29 0.18 -0.04 1.67 2.07 3i1qK1 ARG 68 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 3i1qK1 ARG 68 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.13 3i1qK1 CYS 69 H 0.01 0.18 -0.77 -0.55 8.50 7.36 3i1qK1 CYS 69 HA -0.03 0.09 0.28 -0.75 4.58 4.17 3i1qK1 CYS 69 HB2 0.04 0.23 0.13 -0.04 2.97 3.33 3i1qK1 CYS 69 HB3 0.01 0.06 -0.06 -0.04 2.97 2.93 3i1qK1 ALA 70 H 0.04 0.30 -0.46 -0.55 8.40 7.73 3i1qK1 ALA 70 HA 0.16 -0.04 0.42 -0.75 4.34 4.12 3i1qK1 ALA 70 HB3 0.21 0.05 0.09 -0.04 1.41 1.72 3i1qK1 ASP 71 H 0.02 0.21 -0.67 -0.55 8.40 7.42 3i1qK1 ASP 71 HA 0.02 -0.03 0.71 -0.75 4.63 4.57 3i1qK1 ASP 71 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 3i1qK1 ASP 71 HB3 -0.02 0.24 0.14 -0.04 2.70 3.02 3i1qK1 ALA 72 H 0.00 0.09 0.14 -0.55 8.40 8.08 3i1qK1 ALA 72 HA 0.01 -0.04 0.33 -0.75 4.34 3.88 3i1qK1 ALA 72 HB3 -0.06 0.07 0.10 -0.04 1.41 1.48 3i1qK1 VAL 73 H 0.05 -0.07 -0.38 -0.55 8.24 7.29 3i1qK1 VAL 73 HA 0.04 0.20 0.53 -0.75 4.13 4.15 3i1qK1 VAL 73 HB -0.04 -0.15 -0.07 -0.04 2.12 1.82 3i1qK1 VAL 73 HG13 -0.06 0.07 -0.27 -0.04 0.97 0.67 3i1qK1 VAL 73 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.73 3i1qK1 LYS 74 H 0.08 0.23 0.10 -0.55 8.42 8.28 3i1qK1 LYS 74 HA 0.10 0.01 0.44 -0.75 4.32 4.12 3i1qK1 LYS 74 HB2 0.02 0.21 0.19 -0.04 1.87 2.25 3i1qK1 LYS 74 HB3 0.02 -0.03 0.08 -0.04 1.79 1.81 3i1qK1 LYS 74 HG2 -0.02 -0.07 0.19 -0.04 1.46 1.53 3i1qK1 LYS 74 HG3 -0.07 0.08 0.17 -0.04 1.46 1.60 3i1qK1 LYS 74 HD2 -0.05 -0.05 0.06 -0.04 1.69 1.61 3i1qK1 LYS 74 HD3 -0.09 -0.00 0.08 -0.04 1.68 1.63 3i1qK1 LYS 74 HE2 -0.12 0.04 0.08 -0.04 2.99 2.95 3i1qK1 LYS 74 HE3 -0.14 -0.02 0.08 -0.04 2.99 2.88 3i1qK1 GLU 75 H 0.14 -0.04 -0.92 -0.55 8.60 7.24 3i1qK1 GLU 75 HA 0.04 0.10 0.48 -0.75 4.29 4.15 3i1qK1 GLU 75 HB2 0.24 0.04 -0.14 -0.04 2.09 2.19 3i1qK1 GLU 75 HB3 -0.01 0.11 -0.06 -0.04 1.99 1.99 3i1qK1 GLU 75 HG2 0.05 -0.16 -0.07 -0.04 2.34 2.12 3i1qK1 GLU 75 HG3 0.05 0.05 -0.06 -0.04 2.34 2.34 3i1qK1 TYR 76 H 0.46 0.58 -0.22 -0.55 8.29 8.56 3i1qK1 TYR 76 HA 0.01 0.18 0.63 -0.75 4.56 4.62 3i1qK1 TYR 76 HB2 0.04 0.09 0.02 -0.04 3.06 3.17 3i1qK1 TYR 76 HB3 0.03 -0.16 0.14 -0.04 2.98 2.94 3i1qK1 TYR 76 HD2 0.02 -0.09 -0.04 -0.04 7.15 6.99 3i1qK1 TYR 76 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 3i1qK1 GLY 77 H 0.08 0.34 -1.06 -0.55 8.43 7.25 3i1qK1 GLY 77 HA2 0.03 0.18 0.35 -0.51 4.01 4.06 3i1qK1 GLY 77 HA3 0.03 0.01 0.29 -0.51 4.01 3.83 3i1qK1 ILE 78 H 0.07 0.12 -0.05 -0.55 8.25 7.84 3i1qK1 ILE 78 HA 0.09 -0.01 0.82 -0.75 4.18 4.32 3i1qK1 ILE 78 HB 0.26 -0.02 -0.24 -0.04 1.89 1.85 3i1qK1 ILE 78 HG12 0.16 -0.09 -0.10 -0.04 1.49 1.41 3i1qK1 ILE 78 HG13 0.27 0.12 -0.17 -0.04 1.21 1.38 3i1qK1 ILE 78 HG23 0.12 -0.01 -0.33 -0.04 0.93 0.67 3i1qK1 ILE 78 HD13 0.29 -0.00 -0.28 -0.04 0.88 0.84 3i1qK1 LYS 79 H 0.09 0.55 0.17 -0.55 8.42 8.67 3i1qK1 LYS 79 HA -0.09 0.25 0.85 -0.75 4.32 4.58 3i1qK1 LYS 79 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 3i1qK1 LYS 79 HB3 0.00 -0.07 0.07 -0.04 1.79 1.75 3i1qK1 LYS 79 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 3i1qK1 LYS 79 HG3 -0.08 0.14 0.08 -0.04 1.46 1.57 3i1qK1 LYS 79 HD2 -0.03 0.01 -0.20 -0.04 1.69 1.43 3i1qK1 LYS 79 HD3 0.00 -0.08 -0.55 -0.04 1.68 1.02 3i1qK1 LYS 79 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3i1qK1 LYS 79 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3i1qK1 ASN 80 H 0.07 0.41 0.36 -0.55 8.53 8.82 3i1qK1 ASN 80 HA 0.10 0.29 0.94 -0.75 4.76 5.33 3i1qK1 ASN 80 HB2 0.04 0.02 0.08 -0.04 2.88 2.97 3i1qK1 ASN 80 HB3 0.04 -0.01 0.12 -0.04 2.79 2.89 3i1qK1 ASN 80 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 3i1qK1 ASN 80 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 3i1qK1 LEU 81 H 0.09 0.30 0.09 -0.55 8.37 8.31 3i1qK1 LEU 81 HA 0.02 0.32 1.01 -0.75 4.35 4.94 3i1qK1 LEU 81 HB2 -0.04 -0.01 -0.71 -0.04 1.64 0.84 3i1qK1 LEU 81 HB3 0.06 -0.09 -0.41 -0.04 1.64 1.16 3i1qK1 LEU 81 HG -0.15 -0.05 -0.46 -0.04 1.64 0.94 3i1qK1 LEU 81 HD13 -0.43 0.01 -0.33 -0.04 0.93 0.13 3i1qK1 LEU 81 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 3i1qK1 GLU 82 H -0.03 0.62 0.37 -0.55 8.60 9.01 3i1qK1 GLU 82 HA -0.04 -0.03 0.97 -0.75 4.29 4.44 3i1qK1 GLU 82 HB2 -0.04 0.33 0.16 -0.04 2.09 2.50 3i1qK1 GLU 82 HB3 -0.02 -0.19 0.18 -0.04 1.99 1.91 3i1qK1 GLU 82 HG2 -0.06 -0.07 0.20 -0.04 2.34 2.37 3i1qK1 GLU 82 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 3i1qK1 VAL 83 H -0.06 0.17 0.18 -0.55 8.24 7.98 3i1qK1 VAL 83 HA -0.13 0.04 0.61 -0.75 4.13 3.90 3i1qK1 VAL 83 HB -0.06 -0.07 0.18 -0.04 2.12 2.14 3i1qK1 VAL 83 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 3i1qK1 VAL 83 HG23 -0.07 0.00 -0.04 -0.04 0.95 0.80 3i1qK1 MET 84 H -0.19 0.89 0.37 -0.55 8.47 8.99 3i1qK1 MET 84 HA -0.09 0.03 0.82 -0.75 4.52 4.52 3i1qK1 MET 84 HB2 -0.60 -0.01 0.14 -0.04 2.15 1.63 3i1qK1 MET 84 HB3 -0.11 -0.01 -0.01 -0.04 2.03 1.86 3i1qK1 MET 84 HG2 -0.12 0.06 -0.20 -0.04 2.63 2.34 3i1qK1 MET 84 HG3 -0.28 0.06 -0.36 -0.04 2.56 1.95 3i1qK1 MET 84 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 3i1qK1 VAL 85 H -0.04 0.32 0.09 -0.55 8.24 8.05 3i1qK1 VAL 85 HA -0.03 0.16 0.70 -0.75 4.13 4.21 3i1qK1 VAL 85 HB -0.03 -0.08 0.18 -0.04 2.12 2.15 3i1qK1 VAL 85 HG13 -0.05 0.02 0.09 -0.04 0.97 0.99 3i1qK1 VAL 85 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 3i1qK1 LYS 86 H -0.03 0.46 0.34 -0.55 8.42 8.63 3i1qK1 LYS 86 HA -0.02 -0.10 0.63 -0.75 4.32 4.07 3i1qK1 LYS 86 HB2 0.05 0.02 -0.29 -0.04 1.87 1.61 3i1qK1 LYS 86 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 3i1qK1 LYS 86 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 3i1qK1 LYS 86 HG3 0.02 0.20 -0.25 -0.04 1.46 1.39 3i1qK1 LYS 86 HD2 0.11 -0.07 -0.04 -0.04 1.69 1.64 3i1qK1 LYS 86 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 3i1qK1 LYS 86 HE2 0.09 -0.00 -0.13 -0.04 2.99 2.90 3i1qK1 LYS 86 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.87 3i1qK1 GLY 87 H -0.06 -0.02 0.11 -0.55 8.43 7.92 3i1qK1 GLY 87 HA2 -0.13 -0.04 0.41 -0.51 4.01 3.74 3i1qK1 GLY 87 HA3 -0.19 0.12 0.35 -0.51 4.01 3.78 3i1qK1 PRO 88 HA -0.19 0.05 0.49 -0.51 4.44 4.28 3i1qK1 PRO 88 HB2 -0.47 -0.07 0.14 -0.04 2.28 1.83 3i1qK1 PRO 88 HB3 -0.16 -0.01 0.12 -0.04 2.02 1.92 3i1qK1 PRO 88 HG2 -1.28 0.02 -0.04 -0.04 2.03 0.69 3i1qK1 PRO 88 HG3 -0.26 0.01 0.06 -0.04 2.03 1.81 3i1qK1 PRO 88 HD2 -0.27 0.07 0.22 -0.04 3.68 3.66 3i1qK1 PRO 88 HD3 -0.16 0.06 0.16 -0.04 3.65 3.68 3i1qK1 GLY 89 H -0.20 -0.05 0.13 -0.55 8.43 7.76 3i1qK1 GLY 89 HA2 0.02 -0.08 0.35 -0.51 4.01 3.79 3i1qK1 GLY 89 HA3 -0.23 0.25 0.45 -0.51 4.01 3.97 3i1qK1 PRO 90 HA -0.01 -0.12 0.36 -0.51 4.44 4.15 3i1qK1 PRO 90 HB2 -0.01 0.01 -0.56 -0.04 2.28 1.68 3i1qK1 PRO 90 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.90 3i1qK1 PRO 90 HG2 -0.01 0.09 -0.34 -0.04 2.03 1.73 3i1qK1 PRO 90 HG3 0.02 0.56 -0.26 -0.04 2.03 2.31 3i1qK1 PRO 90 HD2 0.05 0.20 0.23 -0.04 3.68 4.11 3i1qK1 PRO 90 HD3 0.06 0.05 0.17 -0.04 3.65 3.89 3i1qK1 GLY 91 H -0.02 -0.02 0.13 -0.55 8.43 7.97 3i1qK1 GLY 91 HA2 -0.02 -0.07 0.19 -0.51 4.01 3.60 3i1qK1 GLY 91 HA3 -0.03 0.18 0.20 -0.51 4.01 3.85 3i1qK1 ARG 92 H -0.04 0.01 -0.49 -0.55 8.46 7.39 3i1qK1 ARG 92 HA -0.05 0.23 0.69 -0.75 4.34 4.44 3i1qK1 ARG 92 HB2 -0.08 0.34 -0.01 -0.04 1.90 2.11 3i1qK1 ARG 92 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.70 3i1qK1 ARG 92 HG2 -0.04 -0.11 -0.35 -0.04 1.67 1.13 3i1qK1 ARG 92 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.52 3i1qK1 ARG 92 HD2 -0.07 0.20 -0.03 -0.04 3.22 3.28 3i1qK1 ARG 92 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 3i1qK1 GLU 93 H -0.02 -0.13 0.06 -0.55 8.60 7.96 3i1qK1 GLU 93 HA -0.02 0.27 0.80 -0.75 4.29 4.59 3i1qK1 GLU 93 HB2 -0.02 0.07 -0.03 -0.04 2.09 2.08 3i1qK1 GLU 93 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 3i1qK1 GLU 93 HG2 -0.00 -0.02 -0.13 -0.04 2.34 2.15 3i1qK1 GLU 93 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 3i1qK1 SER 94 H -0.01 -0.01 0.09 -0.55 8.46 7.98 3i1qK1 SER 94 HA 0.00 0.11 0.29 -0.75 4.49 4.14 3i1qK1 SER 94 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 3i1qK1 SER 94 HB3 -0.01 -0.21 0.12 -0.04 3.93 3.80 3i1qK1 THR 95 H -0.02 -0.02 -0.90 -0.55 8.28 6.79 3i1qK1 THR 95 HA -0.02 0.16 0.23 -0.75 4.39 4.01 3i1qK1 THR 95 HB -0.02 0.11 -0.08 -0.04 4.32 4.29 3i1qK1 THR 95 HG23 -0.03 -0.08 -0.41 -0.04 1.22 0.65 3i1qK1 ILE 96 H -0.02 0.27 -0.28 -0.55 8.25 7.67 3i1qK1 ILE 96 HA -0.03 0.06 0.16 -0.75 4.18 3.62 3i1qK1 ILE 96 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 3i1qK1 ILE 96 HG12 -0.01 0.24 0.07 -0.04 1.49 1.75 3i1qK1 ILE 96 HG13 -0.00 0.01 -0.45 -0.04 1.21 0.73 3i1qK1 ILE 96 HG23 -0.03 0.01 0.01 -0.04 0.93 0.87 3i1qK1 ILE 96 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 3i1qK1 ARG 97 H -0.00 0.20 -0.71 -0.55 8.46 7.39 3i1qK1 ARG 97 HA 0.01 0.02 0.37 -0.75 4.34 3.99 3i1qK1 ARG 97 HB2 0.01 0.11 0.16 -0.04 1.90 2.14 3i1qK1 ARG 97 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 3i1qK1 ARG 97 HG2 0.00 0.05 -0.03 -0.04 1.67 1.65 3i1qK1 ARG 97 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 3i1qK1 ARG 97 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 3i1qK1 ARG 97 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 3i1qK1 ALA 98 H 0.01 0.27 -0.05 -0.55 8.40 8.08 3i1qK1 ALA 98 HA 0.03 0.12 0.25 -0.75 4.34 4.00 3i1qK1 ALA 98 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3i1qK1 LEU 99 H 0.02 0.17 -1.44 -0.55 8.37 6.58 3i1qK1 LEU 99 HA 0.07 0.19 0.66 -0.75 4.35 4.51 3i1qK1 LEU 99 HB2 -0.04 0.15 -0.22 -0.04 1.64 1.50 3i1qK1 LEU 99 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 3i1qK1 LEU 99 HG -0.32 -0.03 -0.16 -0.04 1.64 1.09 3i1qK1 LEU 99 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.63 3i1qK1 LEU 99 HD23 -0.17 -0.04 -0.20 -0.04 0.89 0.45 3i1qK1 ASN 100 H 0.03 0.81 0.21 -0.55 8.53 9.03 3i1qK1 ASN 100 HA 0.07 0.05 0.60 -0.75 4.76 4.73 3i1qK1 ASN 100 HB2 0.02 -0.05 0.20 -0.04 2.88 3.01 3i1qK1 ASN 100 HB3 0.03 0.09 0.34 -0.04 2.79 3.20 3i1qK1 ASN 100 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 3i1qK1 ASN 100 HD22 0.02 -0.02 0.09 -0.04 7.74 7.78 3i1qK1 ALA 101 H 0.04 0.42 0.06 -0.55 8.40 8.38 3i1qK1 ALA 101 HA 0.04 0.10 0.72 -0.75 4.34 4.44 3i1qK1 ALA 101 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 3i1qK1 ALA 102 H 0.10 0.11 -0.30 -0.55 8.40 7.76 3i1qK1 ALA 102 HA 0.05 0.11 0.65 -0.75 4.34 4.39 3i1qK1 ALA 102 HB3 0.17 0.05 -0.28 -0.04 1.41 1.31 3i1qK1 GLY 103 H 0.05 -0.10 0.20 -0.55 8.43 8.03 3i1qK1 GLY 103 HA2 -0.14 -0.03 0.29 -0.51 4.01 3.62 3i1qK1 GLY 103 HA3 -0.28 0.20 0.89 -0.51 4.01 4.30 3i1qK1 PHE 104 H 0.08 0.13 0.27 -0.55 8.34 8.27 3i1qK1 PHE 104 HA 0.00 0.31 0.94 -0.75 4.62 5.12 3i1qK1 PHE 104 HB2 -0.00 0.20 0.05 -0.04 3.15 3.36 3i1qK1 PHE 104 HB3 -0.00 -0.10 -0.09 -0.04 3.06 2.82 3i1qK1 PHE 104 HD2 -0.00 0.05 -0.23 -0.04 7.28 7.05 3i1qK1 PHE 104 HE2 -0.00 -0.06 -0.21 -0.04 7.38 7.07 3i1qK1 PHE 104 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 3i1qK1 ARG 105 H 0.08 0.38 0.08 -0.55 8.46 8.45 3i1qK1 ARG 105 HA 0.05 0.11 0.82 -0.75 4.34 4.56 3i1qK1 ARG 105 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 3i1qK1 ARG 105 HB3 0.04 -0.06 0.13 -0.04 1.80 1.87 3i1qK1 ARG 105 HG2 0.03 0.10 -0.13 -0.04 1.67 1.62 3i1qK1 ARG 105 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 3i1qK1 ARG 105 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3i1qK1 ARG 105 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3i1qK1 ILE 106 H 0.06 0.24 0.13 -0.55 8.25 8.12 3i1qK1 ILE 106 HA 0.03 0.11 0.41 -0.75 4.18 3.98 3i1qK1 ILE 106 HB 0.02 0.01 0.07 -0.04 1.89 1.95 3i1qK1 ILE 106 HG12 -0.01 -0.01 -0.19 -0.04 1.49 1.25 3i1qK1 ILE 106 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.01 3i1qK1 ILE 106 HG23 0.02 0.01 0.13 -0.04 0.93 1.05 3i1qK1 ILE 106 HD13 -0.00 0.01 -0.39 -0.04 0.88 0.45 3i1qK1 THR 107 H 0.01 0.31 0.07 -0.55 8.28 8.13 3i1qK1 THR 107 HA 0.01 0.13 0.56 -0.75 4.39 4.34 3i1qK1 THR 107 HB -0.00 -0.20 0.06 -0.04 4.32 4.14 3i1qK1 THR 107 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 3i1qK1 ASN 108 H -0.01 0.12 0.14 -0.55 8.53 8.23 3i1qK1 ASN 108 HA -0.01 0.20 0.93 -0.75 4.76 5.13 3i1qK1 ASN 108 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 3i1qK1 ASN 108 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 3i1qK1 ASN 108 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 3i1qK1 ASN 108 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 3i1qK1 ILE 109 H -0.02 0.20 0.20 -0.55 8.25 8.08 3i1qK1 ILE 109 HA -0.04 0.33 1.15 -0.75 4.18 4.86 3i1qK1 ILE 109 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 3i1qK1 ILE 109 HG12 -0.04 -0.09 -0.02 -0.04 1.49 1.31 3i1qK1 ILE 109 HG13 -0.02 -0.01 -0.15 -0.04 1.21 0.99 3i1qK1 ILE 109 HG23 -0.03 0.01 0.00 -0.04 0.93 0.87 3i1qK1 ILE 109 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 3i1qK1 THR 110 H -0.04 0.41 0.29 -0.55 8.28 8.39 3i1qK1 THR 110 HA -0.02 0.15 0.75 -0.75 4.39 4.52 3i1qK1 THR 110 HB -0.01 -0.08 0.16 -0.04 4.32 4.35 3i1qK1 THR 110 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.96 3i1qK1 ASP 111 H -0.01 0.29 0.19 -0.55 8.40 8.31 3i1qK1 ASP 111 HA -0.02 0.12 0.71 -0.75 4.63 4.68 3i1qK1 ASP 111 HB2 -0.02 0.09 -0.01 -0.04 2.71 2.72 3i1qK1 ASP 111 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 3i1qK1 VAL 112 H -0.00 0.90 0.29 -0.55 8.24 8.88 3i1qK1 VAL 112 HA 0.01 0.22 0.95 -0.75 4.13 4.55 3i1qK1 VAL 112 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 3i1qK1 VAL 112 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.75 3i1qK1 VAL 112 HG23 0.04 0.02 -0.07 -0.04 0.95 0.91 3i1qK1 THR 113 H -0.01 0.09 -0.07 -0.55 8.28 7.74 3i1qK1 THR 113 HA -0.01 0.05 0.56 -0.75 4.39 4.24 3i1qK1 THR 113 HB -0.02 0.09 0.05 -0.04 4.32 4.39 3i1qK1 THR 113 HG23 -0.04 -0.46 0.08 -0.04 1.22 0.76 3i1qK1 PRO 114 HA -0.01 0.02 0.41 -0.51 4.44 4.35 3i1qK1 PRO 114 HB2 -0.00 -0.01 0.17 -0.04 2.28 2.39 3i1qK1 PRO 114 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 3i1qK1 PRO 114 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 3i1qK1 PRO 114 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 3i1qK1 PRO 114 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 3i1qK1 PRO 114 HD3 0.01 0.27 0.35 -0.04 3.65 4.24 3i1qK1 ILE 115 H -0.01 0.16 0.14 -0.55 8.25 7.99 3i1qK1 ILE 115 HA 0.01 0.20 0.98 -0.75 4.18 4.62 3i1qK1 ILE 115 HB 0.04 -0.03 0.20 -0.04 1.89 2.06 3i1qK1 ILE 115 HG12 0.01 0.15 -0.30 -0.04 1.49 1.31 3i1qK1 ILE 115 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.13 3i1qK1 ILE 115 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.94 3i1qK1 ILE 115 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 3i1qK1 PRO 116 HA -0.24 0.06 0.46 -0.51 4.44 4.22 3i1qK1 PRO 116 HB2 -0.03 -0.10 -0.08 -0.04 2.28 2.04 3i1qK1 PRO 116 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 3i1qK1 PRO 116 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 3i1qK1 PRO 116 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 3i1qK1 PRO 116 HD2 -0.01 0.35 0.11 -0.04 3.68 4.09 3i1qK1 PRO 116 HD3 -0.03 0.07 -0.19 -0.04 3.65 3.46 3i1qK1 HIS 117 H -0.21 0.13 0.02 -0.55 8.41 7.81 3i1qK1 HIS 117 HA 0.00 0.20 0.79 -0.75 4.63 4.87 3i1qK1 HIS 117 HB2 0.00 0.00 0.18 -0.04 3.26 3.41 3i1qK1 HIS 117 HB3 0.00 0.02 0.16 -0.04 3.20 3.34 3i1qK1 HIS 117 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 3i1qK1 HIS 117 HE1 0.00 0.04 -0.00 -0.04 7.75 7.75 3i1qK1 ASN 118 H 0.06 0.23 -0.49 -0.55 8.53 7.78 3i1qK1 ASN 118 HA 0.02 -0.05 0.27 -0.75 4.76 4.25 3i1qK1 ASN 118 HB2 0.04 0.05 -0.18 -0.04 2.88 2.74 3i1qK1 ASN 118 HB3 0.02 0.02 0.00 -0.04 2.79 2.80 3i1qK1 ASN 118 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3i1qK1 ASN 118 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 3i1qK1 GLY 119 H 0.01 0.09 -0.10 -0.55 8.43 7.88 3i1qK1 GLY 119 HA2 0.01 0.19 0.65 -0.51 4.01 4.35 3i1qK1 GLY 119 HA3 0.00 -0.02 0.22 -0.51 4.01 3.70 3i1qK1 CYS 120 H -0.00 0.08 0.08 -0.55 8.50 8.11 3i1qK1 CYS 120 HA -0.00 0.07 0.55 -0.75 4.58 4.44 3i1qK1 CYS 120 HB2 -0.01 -0.05 0.12 -0.04 2.97 3.00 3i1qK1 CYS 120 HB3 -0.00 0.13 -0.04 -0.04 2.97 3.01 3i1qK1 ARG 121 H 0.00 0.08 0.18 -0.55 8.46 8.17 3i1qK1 ARG 121 HA 0.00 0.10 0.37 -0.75 4.34 4.06 3i1qK1 ARG 121 HB2 0.00 0.01 0.10 -0.04 1.90 1.98 3i1qK1 ARG 121 HB3 0.00 -0.07 0.13 -0.04 1.80 1.82 3i1qK1 ARG 121 HG2 0.00 -0.10 -0.34 -0.04 1.67 1.19 3i1qK1 ARG 121 HG3 0.00 0.21 -0.07 -0.04 1.67 1.77 3i1qK1 ARG 121 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 3i1qK1 ARG 121 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 3i1qK1 PRO 122 HA 0.01 0.12 0.70 -0.51 4.44 4.76 3i1qK1 PRO 122 HB2 0.01 0.09 -0.04 -0.04 2.28 2.30 3i1qK1 PRO 122 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3i1qK1 PRO 122 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 3i1qK1 PRO 122 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 3i1qK1 PRO 122 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 3i1qK1 PRO 122 HD3 0.01 0.26 0.14 -0.04 3.65 4.01 3i1qK1 PRO 123 HA 0.00 -0.08 0.34 -0.51 4.44 4.19 3i1qK1 PRO 123 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 3i1qK1 PRO 123 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3i1qK1 PRO 123 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 3i1qK1 PRO 123 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3i1qK1 PRO 123 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 3i1qK1 PRO 123 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 3i1qK1 LYS 124 H -0.00 0.04 0.16 -0.55 8.42 8.06 3i1qK1 LYS 124 HA -0.00 0.12 0.40 -0.75 4.32 4.09 3i1qK1 LYS 124 HB2 -0.00 -0.01 0.18 -0.04 1.87 2.00 3i1qK1 LYS 124 HB3 -0.00 -0.09 0.13 -0.04 1.79 1.79 3i1qK1 LYS 124 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 3i1qK1 LYS 124 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 3i1qK1 LYS 124 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 3i1qK1 LYS 124 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3i1qK1 LYS 124 HE2 -0.00 -0.04 -0.51 -0.04 2.99 2.39 3i1qK1 LYS 124 HE3 -0.00 0.07 -0.13 -0.04 2.99 2.89 3i1qK1 LYS 125 H -0.00 -0.04 -0.07 -0.55 8.42 7.75 3i1qK1 LYS 125 HA -0.01 -0.01 0.08 -0.75 4.32 3.63 3i1qK1 LYS 125 HB2 -0.01 -0.14 0.16 -0.04 1.87 1.85 3i1qK1 LYS 125 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.86 3i1qK1 LYS 125 HG2 -0.01 0.10 -0.29 -0.04 1.46 1.23 3i1qK1 LYS 125 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.37 3i1qK1 LYS 125 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3i1qK1 LYS 125 HD3 -0.00 -0.08 -0.22 -0.04 1.68 1.34 3i1qK1 LYS 125 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 3i1qK1 LYS 125 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 3i1qK1 ARG 126 H -0.01 -0.01 0.15 -0.55 8.46 8.04 3i1qK1 ARG 126 HA -0.02 -0.00 0.23 -0.75 4.34 3.80 3i1qK1 ARG 126 HB2 -0.02 0.49 0.70 -0.04 1.90 3.03 3i1qK1 ARG 126 HB3 -0.03 -0.10 0.28 -0.04 1.80 1.91 3i1qK1 ARG 126 HG2 -0.02 -0.14 -0.39 -0.04 1.67 1.08 3i1qK1 ARG 126 HG3 -0.03 0.08 -0.01 -0.04 1.67 1.67 3i1qK1 ARG 126 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3i1qK1 ARG 126 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 3i1qK1 ARG 127 H -0.01 -0.04 0.07 -0.55 8.46 7.93 3i1qK1 ARG 127 HA -0.01 0.12 0.65 -0.75 4.34 4.34 3i1qK1 ARG 127 HB2 -0.01 -0.08 0.19 -0.04 1.90 1.96 3i1qK1 ARG 127 HB3 -0.01 0.05 0.09 -0.04 1.80 1.89 3i1qK1 ARG 127 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3i1qK1 ARG 127 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 3i1qK1 ARG 127 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 3i1qK1 ARG 127 HD3 -0.01 0.06 -0.10 -0.04 3.22 3.13 3i1qK1 VAL 128 H -0.01 0.31 0.07 -0.55 8.24 8.06 3i1qK1 VAL 128 HA -0.01 0.18 0.33 -0.75 4.13 3.87 3i1qK1 VAL 128 HB -0.01 0.00 0.05 -0.04 2.12 2.11 3i1qK1 VAL 128 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 3i1qK1 VAL 128 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.67