============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 10 1.000 53.259 20.104 19.866 -99.200 -91.000 HIS 23 0.900 51.757 30.591 10.284 -99.200 -91.000 HIS 28 0.900 38.334 38.469 -1.956 -99.200 -91.000 PHE 30 1.000 29.389 35.600 7.919 -99.200 -91.000 TYR 32 0.840 38.564 34.477 11.014 -99.200 -91.000 TRP 34 1.040 40.192 29.366 16.588 -99.200 -91.000 TRP6 34 1.020 41.941 27.886 15.953 -99.200 -91.000 TYR 35 0.840 33.591 24.245 15.381 -99.200 -91.000 TYR 49 0.840 35.511 39.344 14.702 -99.200 -91.000 TYR 62 0.840 33.989 32.304 26.522 -99.200 -91.000 TYR 69 0.840 45.013 38.421 19.291 -99.200 -91.000 PHE 86 1.000 44.840 15.912 17.415 -99.200 -91.000 TYR 87 0.840 42.546 23.553 21.395 -99.200 -91.000 HIS 90 0.900 33.279 26.255 9.371 -99.200 -91.000 PHE 105 1.000 47.034 23.704 23.645 -99.200 -91.000 TYR 108 0.840 55.451 18.095 28.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qsqB1 ALA 0 HA 0.01 -0.07 0.11 -0.75 4.34 3.64 2qsqB1 ALA 0 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 2qsqB1 LYS 1 H 0.02 0.02 0.07 -0.55 8.42 7.97 2qsqB1 LYS 1 HA 0.03 0.11 0.69 -0.75 4.32 4.39 2qsqB1 LYS 1 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 2qsqB1 LYS 1 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 2qsqB1 LYS 1 HG2 0.03 -0.09 0.05 -0.04 1.46 1.41 2qsqB1 LYS 1 HG3 0.04 0.16 -0.20 -0.04 1.46 1.42 2qsqB1 LYS 1 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 2qsqB1 LYS 1 HD3 0.02 -0.05 0.03 -0.04 1.68 1.65 2qsqB1 LYS 1 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2qsqB1 LYS 1 HE3 0.04 -0.03 0.00 -0.04 2.99 2.96 2qsqB1 LEU 2 H 0.03 0.04 0.17 -0.55 8.37 8.06 2qsqB1 LEU 2 HA 0.05 0.32 0.54 -0.75 4.35 4.51 2qsqB1 LEU 2 HB2 0.02 0.07 0.09 -0.04 1.64 1.78 2qsqB1 LEU 2 HB3 0.03 -0.06 0.10 -0.04 1.64 1.66 2qsqB1 LEU 2 HG 0.01 -0.06 -0.35 -0.04 1.64 1.21 2qsqB1 LEU 2 HD13 0.00 0.05 -0.20 -0.04 0.93 0.74 2qsqB1 LEU 2 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 2qsqB1 THR 3 H 0.09 0.55 0.28 -0.55 8.28 8.66 2qsqB1 THR 3 HA 0.10 0.12 0.87 -0.75 4.39 4.72 2qsqB1 THR 3 HB 0.18 0.00 -0.04 -0.04 4.32 4.42 2qsqB1 THR 3 HG23 0.13 0.01 -0.09 -0.04 1.22 1.23 2qsqB1 ILE 4 H 0.15 0.21 0.11 -0.55 8.25 8.17 2qsqB1 ILE 4 HA 0.14 0.34 0.91 -0.75 4.18 4.82 2qsqB1 ILE 4 HB 0.25 -0.00 -0.09 -0.04 1.89 2.00 2qsqB1 ILE 4 HG12 0.17 -0.06 -0.37 -0.04 1.49 1.18 2qsqB1 ILE 4 HG13 0.34 0.04 -0.30 -0.04 1.21 1.25 2qsqB1 ILE 4 HG23 0.36 -0.00 -0.21 -0.04 0.93 1.04 2qsqB1 ILE 4 HD13 0.15 0.01 -0.31 -0.04 0.88 0.69 2qsqB1 GLU 5 H 0.07 0.67 0.18 -0.55 8.60 8.99 2qsqB1 GLU 5 HA 0.17 0.14 0.91 -0.75 4.29 4.75 2qsqB1 GLU 5 HB2 0.32 0.01 -0.12 -0.04 2.09 2.26 2qsqB1 GLU 5 HB3 0.18 -0.08 0.10 -0.04 1.99 2.15 2qsqB1 GLU 5 HG2 0.12 0.14 -0.20 -0.04 2.34 2.35 2qsqB1 GLU 5 HG3 0.13 0.01 0.01 -0.04 2.34 2.45 2qsqB1 SER 6 H 0.19 0.16 0.11 -0.55 8.46 8.38 2qsqB1 SER 6 HA 0.02 0.05 0.55 -0.75 4.49 4.35 2qsqB1 SER 6 HB2 0.32 -0.08 0.19 -0.04 3.95 4.34 2qsqB1 SER 6 HB3 0.09 0.00 -0.06 -0.04 3.93 3.92 2qsqB1 THR 7 H -0.08 0.59 0.23 -0.55 8.28 8.47 2qsqB1 THR 7 HA 0.01 0.02 0.84 -0.75 4.39 4.51 2qsqB1 THR 7 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 2qsqB1 THR 7 HG23 0.02 0.05 -0.20 -0.04 1.22 1.05 2qsqB1 PRO 8 HA 0.03 0.08 0.36 -0.51 4.44 4.40 2qsqB1 PRO 8 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 2qsqB1 PRO 8 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2qsqB1 PRO 8 HG2 -0.09 0.00 -0.17 -0.04 2.03 1.73 2qsqB1 PRO 8 HG3 -0.06 0.02 0.11 -0.04 2.03 2.06 2qsqB1 PRO 8 HD2 -0.15 0.20 0.54 -0.04 3.68 4.23 2qsqB1 PRO 8 HD3 -0.08 0.07 0.19 -0.04 3.65 3.79 2qsqB1 PHE 9 H 0.20 0.13 0.11 -0.55 8.34 8.22 2qsqB1 PHE 9 HA 0.08 0.14 0.63 -0.75 4.62 4.72 2qsqB1 PHE 9 HB2 0.05 0.09 0.16 -0.04 3.15 3.41 2qsqB1 PHE 9 HB3 0.04 -0.04 0.12 -0.04 3.06 3.14 2qsqB1 PHE 9 HD2 0.09 0.02 -0.02 -0.04 7.28 7.33 2qsqB1 PHE 9 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 2qsqB1 PHE 9 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.20 2qsqB1 ASN 10 H 0.14 0.07 -0.09 -0.55 8.53 8.10 2qsqB1 ASN 10 HA 0.13 0.16 0.76 -0.75 4.76 5.05 2qsqB1 ASN 10 HB2 0.05 -0.03 0.13 -0.04 2.88 2.99 2qsqB1 ASN 10 HB3 0.02 0.03 -0.07 -0.04 2.79 2.74 2qsqB1 ASN 10 HD21 0.28 0.03 -0.05 -0.04 7.03 7.25 2qsqB1 ASN 10 HD22 0.16 -0.03 0.01 -0.04 7.74 7.84 2qsqB1 VAL 11 H 0.09 0.75 0.20 -0.55 8.24 8.73 2qsqB1 VAL 11 HA -0.04 0.13 0.73 -0.75 4.13 4.20 2qsqB1 VAL 11 HB -0.24 0.00 -0.20 -0.04 2.12 1.64 2qsqB1 VAL 11 HG13 0.00 0.08 -0.14 -0.04 0.97 0.87 2qsqB1 VAL 11 HG23 -0.14 0.03 -0.33 -0.04 0.95 0.48 2qsqB1 ALA 12 H -0.01 0.14 0.14 -0.55 8.40 8.12 2qsqB1 ALA 12 HA 0.06 0.19 0.72 -0.75 4.34 4.55 2qsqB1 ALA 12 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2qsqB1 GLU 13 H 0.04 0.61 0.29 -0.55 8.60 8.99 2qsqB1 GLU 13 HA 0.01 0.05 0.32 -0.75 4.29 3.92 2qsqB1 GLU 13 HB2 0.02 0.04 0.10 -0.04 2.09 2.22 2qsqB1 GLU 13 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2qsqB1 GLU 13 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2qsqB1 GLU 13 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 2qsqB1 GLY 14 H -0.01 0.84 0.25 -0.55 8.43 8.97 2qsqB1 GLY 14 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2qsqB1 GLY 14 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 2qsqB1 LYS 15 H -0.03 0.60 -0.41 -0.55 8.42 8.03 2qsqB1 LYS 15 HA -0.04 0.14 0.86 -0.75 4.32 4.53 2qsqB1 LYS 15 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 2qsqB1 LYS 15 HB3 -0.05 -0.13 0.25 -0.04 1.79 1.83 2qsqB1 LYS 15 HG2 -0.02 0.11 -0.14 -0.04 1.46 1.37 2qsqB1 LYS 15 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.37 2qsqB1 LYS 15 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 2qsqB1 LYS 15 HD3 -0.03 0.05 0.00 -0.04 1.68 1.66 2qsqB1 LYS 15 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 2qsqB1 LYS 15 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2qsqB1 GLU 16 H -0.08 0.16 0.21 -0.55 8.60 8.35 2qsqB1 GLU 16 HA -0.13 0.29 1.00 -0.75 4.29 4.70 2qsqB1 GLU 16 HB2 -0.09 0.00 -0.02 -0.04 2.09 1.94 2qsqB1 GLU 16 HB3 -0.10 0.12 0.03 -0.04 1.99 2.00 2qsqB1 GLU 16 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 2qsqB1 GLU 16 HG3 -0.06 -0.08 -0.11 -0.04 2.34 2.04 2qsqB1 VAL 17 H -0.24 0.54 0.32 -0.55 8.24 8.31 2qsqB1 VAL 17 HA -0.26 0.26 0.79 -0.75 4.13 4.16 2qsqB1 VAL 17 HB -0.68 -0.01 -0.20 -0.04 2.12 1.19 2qsqB1 VAL 17 HG13 -0.89 -0.00 -0.10 -0.04 0.97 -0.07 2qsqB1 VAL 17 HG23 -0.65 0.02 -0.20 -0.04 0.95 0.07 2qsqB1 LEU 18 H -0.19 0.74 0.26 -0.55 8.37 8.64 2qsqB1 LEU 18 HA -0.17 0.30 0.94 -0.75 4.35 4.66 2qsqB1 LEU 18 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.48 2qsqB1 LEU 18 HB3 -0.10 0.06 0.19 -0.04 1.64 1.74 2qsqB1 LEU 18 HG -0.11 -0.03 -0.39 -0.04 1.64 1.07 2qsqB1 LEU 18 HD13 -0.07 0.02 -0.27 -0.04 0.93 0.56 2qsqB1 LEU 18 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.62 2qsqB1 LEU 19 H -0.26 0.73 0.20 -0.55 8.37 8.49 2qsqB1 LEU 19 HA -0.08 0.13 0.77 -0.75 4.35 4.42 2qsqB1 LEU 19 HB2 -0.55 -0.11 0.18 -0.04 1.64 1.13 2qsqB1 LEU 19 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.46 2qsqB1 LEU 19 HG -0.47 0.08 -0.08 -0.04 1.64 1.12 2qsqB1 LEU 19 HD13 -0.75 0.00 -0.12 -0.04 0.93 0.02 2qsqB1 LEU 19 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52 2qsqB1 LEU 20 H -0.03 0.74 0.24 -0.55 8.37 8.78 2qsqB1 LEU 20 HA -0.09 0.01 0.53 -0.75 4.35 4.04 2qsqB1 LEU 20 HB2 -0.06 0.24 0.21 -0.04 1.64 1.99 2qsqB1 LEU 20 HB3 -0.42 -0.01 -0.12 -0.04 1.64 1.04 2qsqB1 LEU 20 HG -0.11 -0.01 -0.02 -0.04 1.64 1.46 2qsqB1 LEU 20 HD13 -0.10 -0.00 -0.11 -0.04 0.93 0.68 2qsqB1 LEU 20 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2qsqB1 VAL 21 H -0.15 0.17 0.10 -0.55 8.24 7.81 2qsqB1 VAL 21 HA -0.04 0.25 0.95 -0.75 4.13 4.54 2qsqB1 VAL 21 HB -0.04 0.08 0.08 -0.04 2.12 2.19 2qsqB1 VAL 21 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 2qsqB1 VAL 21 HG23 0.20 0.01 -0.35 -0.04 0.95 0.77 2qsqB1 HIS 22 H -0.02 0.81 0.28 -0.55 8.41 8.93 2qsqB1 HIS 22 HA 0.02 0.10 0.92 -0.75 4.63 4.91 2qsqB1 HIS 22 HB2 0.03 0.05 0.05 -0.04 3.26 3.35 2qsqB1 HIS 22 HB3 0.02 0.01 0.00 -0.04 3.20 3.19 2qsqB1 HIS 22 HD2 0.05 0.03 -0.24 -0.04 6.97 6.77 2qsqB1 HIS 22 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.62 2qsqB1 ASN 23 H 0.10 0.10 0.12 -0.55 8.53 8.31 2qsqB1 ASN 23 HA 0.05 0.03 0.25 -0.75 4.76 4.34 2qsqB1 ASN 23 HB2 0.06 0.17 -0.29 -0.04 2.88 2.78 2qsqB1 ASN 23 HB3 0.04 0.14 -0.12 -0.04 2.79 2.81 2qsqB1 ASN 23 HD21 0.03 -0.11 -0.13 -0.04 7.03 6.78 2qsqB1 ASN 23 HD22 0.06 0.48 -0.24 -0.04 7.74 7.99 2qsqB1 LEU 24 H 0.03 0.01 -0.15 -0.55 8.37 7.72 2qsqB1 LEU 24 HA 0.03 0.06 0.45 -0.75 4.35 4.14 2qsqB1 LEU 24 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 2qsqB1 LEU 24 HB3 0.06 0.16 -0.10 -0.04 1.64 1.72 2qsqB1 LEU 24 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 2qsqB1 LEU 24 HD13 0.05 0.00 -0.10 -0.04 0.93 0.85 2qsqB1 LEU 24 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 2qsqB1 PRO 25 HA 0.01 0.09 0.54 -0.51 4.44 4.57 2qsqB1 PRO 25 HB2 0.03 0.10 -0.07 -0.04 2.28 2.29 2qsqB1 PRO 25 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2qsqB1 PRO 25 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 2qsqB1 PRO 25 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 2qsqB1 PRO 25 HD2 0.05 0.01 0.11 -0.04 3.68 3.82 2qsqB1 PRO 25 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 2qsqB1 GLN 26 H -0.04 0.09 0.13 -0.55 8.47 8.10 2qsqB1 GLN 26 HA -0.14 0.12 0.69 -0.75 4.36 4.28 2qsqB1 GLN 26 HB2 -0.18 0.01 0.13 -0.04 2.15 2.06 2qsqB1 GLN 26 HB3 -0.93 -0.00 0.00 -0.04 2.02 1.05 2qsqB1 GLN 26 HG2 -0.19 -0.00 0.07 -0.04 2.40 2.23 2qsqB1 GLN 26 HG3 -0.12 0.00 0.00 -0.04 2.39 2.24 2qsqB1 GLN 26 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2qsqB1 GLN 26 HE22 -0.10 0.00 0.01 -0.04 7.69 7.56 2qsqB1 HIS 27 H -0.23 0.11 0.12 -0.55 8.41 7.87 2qsqB1 HIS 27 HA 0.02 0.03 0.38 -0.75 4.63 4.31 2qsqB1 HIS 27 HB2 0.01 0.12 0.07 -0.04 3.26 3.42 2qsqB1 HIS 27 HB3 0.01 -0.01 0.08 -0.04 3.20 3.25 2qsqB1 HIS 27 HD2 0.01 0.03 0.04 -0.04 6.97 7.01 2qsqB1 HIS 27 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2qsqB1 LEU 28 H 0.04 0.16 0.13 -0.55 8.37 8.16 2qsqB1 LEU 28 HA 0.04 0.04 0.88 -0.75 4.35 4.55 2qsqB1 LEU 28 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.54 2qsqB1 LEU 28 HB3 -0.08 0.05 -0.04 -0.04 1.64 1.54 2qsqB1 LEU 28 HG 0.03 -0.09 -0.38 -0.04 1.64 1.16 2qsqB1 LEU 28 HD13 0.20 0.02 -0.12 -0.04 0.93 1.00 2qsqB1 LEU 28 HD23 0.05 0.03 -0.40 -0.04 0.89 0.52 2qsqB1 PHE 29 H 0.08 0.63 0.32 -0.55 8.34 8.82 2qsqB1 PHE 29 HA -0.11 0.14 0.81 -0.75 4.62 4.71 2qsqB1 PHE 29 HB2 -0.07 -0.01 -0.11 -0.04 3.15 2.92 2qsqB1 PHE 29 HB3 -0.10 0.08 -0.09 -0.04 3.06 2.91 2qsqB1 PHE 29 HD2 -0.09 0.00 -0.08 -0.04 7.28 7.08 2qsqB1 PHE 29 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 2qsqB1 PHE 29 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 2qsqB1 GLY 30 H -0.13 0.49 0.35 -0.55 8.43 8.59 2qsqB1 GLY 30 HA2 -0.78 0.03 0.44 -0.51 4.01 3.19 2qsqB1 GLY 30 HA3 -0.49 0.12 0.70 -0.51 4.01 3.83 2qsqB1 TYR 31 H -0.14 0.56 0.42 -0.55 8.29 8.57 2qsqB1 TYR 31 HA -0.05 0.28 1.15 -0.75 4.56 5.19 2qsqB1 TYR 31 HB2 0.03 -0.06 -0.13 -0.04 3.06 2.86 2qsqB1 TYR 31 HB3 -0.12 0.08 0.05 -0.04 2.98 2.94 2qsqB1 TYR 31 HD2 0.08 -0.00 -0.08 -0.04 7.15 7.10 2qsqB1 TYR 31 HE2 0.12 0.03 -0.14 -0.04 6.85 6.82 2qsqB1 SER 32 H 0.10 0.56 0.39 -0.55 8.46 8.97 2qsqB1 SER 32 HA 0.09 0.19 1.01 -0.75 4.49 5.02 2qsqB1 SER 32 HB2 0.28 -0.05 0.10 -0.04 3.95 4.23 2qsqB1 SER 32 HB3 -0.28 0.05 -0.02 -0.04 3.93 3.63 2qsqB1 TRP 33 H 0.22 0.62 0.36 -0.55 7.97 8.62 2qsqB1 TRP 33 HA 0.13 0.31 1.07 -0.75 4.62 5.38 2qsqB1 TRP 33 HB2 0.07 -0.05 0.13 -0.04 3.23 3.33 2qsqB1 TRP 33 HB3 0.15 0.04 -0.06 -0.04 3.23 3.31 2qsqB1 TRP 33 HD1 0.07 -0.05 -0.16 -0.04 7.22 7.04 2qsqB1 TRP 33 HE1 -0.02 0.59 -0.06 -0.04 10.20 10.66 2qsqB1 TRP 33 HE3 0.25 0.05 -0.23 -0.04 7.59 7.62 2qsqB1 TRP 33 HZ2 -0.02 0.09 -0.12 -0.04 7.44 7.35 2qsqB1 TRP 33 HZ3 0.20 0.04 -0.32 -0.04 7.13 7.01 2qsqB1 TRP 33 HH2 0.06 -0.03 -0.18 -0.04 7.19 7.00 2qsqB1 TYR 34 H 0.52 0.59 0.31 -0.55 8.29 9.16 2qsqB1 TYR 34 HA 0.17 0.19 0.92 -0.75 4.56 5.08 2qsqB1 TYR 34 HB2 0.11 0.01 -0.04 -0.04 3.06 3.10 2qsqB1 TYR 34 HB3 0.07 0.15 -0.08 -0.04 2.98 3.08 2qsqB1 TYR 34 HD2 0.06 0.20 -0.24 -0.04 7.15 7.13 2qsqB1 TYR 34 HE2 0.06 -0.01 -0.25 -0.04 6.85 6.60 2qsqB1 LYS 35 H 0.14 0.48 0.27 -0.55 8.42 8.75 2qsqB1 LYS 35 HA -0.31 0.16 0.93 -0.75 4.32 4.34 2qsqB1 LYS 35 HB2 -0.06 -0.01 0.14 -0.04 1.87 1.90 2qsqB1 LYS 35 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.86 2qsqB1 LYS 35 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.31 2qsqB1 LYS 35 HG3 -0.18 -0.05 -0.04 -0.04 1.46 1.15 2qsqB1 LYS 35 HD2 -1.20 0.07 0.15 -0.04 1.69 0.67 2qsqB1 LYS 35 HD3 -0.41 -0.05 0.01 -0.04 1.68 1.19 2qsqB1 LYS 35 HE2 -0.38 0.00 -0.02 -0.04 2.99 2.55 2qsqB1 LYS 35 HE3 -0.46 0.18 -0.26 -0.04 2.99 2.41 2qsqB1 GLY 36 H -0.15 0.78 0.22 -0.55 8.43 8.74 2qsqB1 GLY 36 HA2 0.04 -0.01 0.30 -0.51 4.01 3.82 2qsqB1 GLY 36 HA3 0.01 0.13 0.80 -0.51 4.01 4.44 2qsqB1 GLU 37 H -0.04 0.13 0.09 -0.55 8.60 8.24 2qsqB1 GLU 37 HA -0.04 0.20 0.50 -0.75 4.29 4.19 2qsqB1 GLU 37 HB2 -0.17 -0.01 0.05 -0.04 2.09 1.91 2qsqB1 GLU 37 HB3 -0.20 0.02 0.09 -0.04 1.99 1.86 2qsqB1 GLU 37 HG2 -0.59 0.06 -0.08 -0.04 2.34 1.68 2qsqB1 GLU 37 HG3 -0.52 0.00 -0.12 -0.04 2.34 1.66 2qsqB1 ARG 38 H -0.04 0.16 -0.23 -0.55 8.46 7.79 2qsqB1 ARG 38 HA -0.10 0.20 0.71 -0.75 4.34 4.39 2qsqB1 ARG 38 HB2 -0.13 0.03 0.02 -0.04 1.90 1.78 2qsqB1 ARG 38 HB3 -0.09 0.04 -0.20 -0.04 1.80 1.50 2qsqB1 ARG 38 HG2 -0.07 -0.12 -0.13 -0.04 1.67 1.32 2qsqB1 ARG 38 HG3 -0.11 0.02 -0.49 -0.04 1.67 1.05 2qsqB1 ARG 38 HD2 -0.08 0.00 -0.08 -0.04 3.22 3.01 2qsqB1 ARG 38 HD3 -0.06 -0.02 -0.09 -0.04 3.22 3.01 2qsqB1 VAL 39 H -0.25 0.15 0.03 -0.55 8.24 7.63 2qsqB1 VAL 39 HA -1.31 0.09 0.52 -0.75 4.13 2.68 2qsqB1 VAL 39 HB -0.35 -0.00 0.10 -0.04 2.12 1.83 2qsqB1 VAL 39 HG13 -0.53 -0.01 -0.18 -0.04 0.97 0.21 2qsqB1 VAL 39 HG23 -0.43 0.02 -0.10 -0.04 0.95 0.40 2qsqB1 ASP 40 H -0.80 0.28 -0.03 -0.55 8.40 7.30 2qsqB1 ASP 40 HA -0.10 0.10 0.59 -0.75 4.63 4.46 2qsqB1 ASP 40 HB2 -0.08 0.11 -0.24 -0.04 2.71 2.46 2qsqB1 ASP 40 HB3 -0.02 0.09 -0.04 -0.04 2.70 2.69 2qsqB1 GLY 41 H 0.03 0.22 0.07 -0.55 8.43 8.20 2qsqB1 GLY 41 HA2 0.25 0.07 0.26 -0.51 4.01 4.08 2qsqB1 GLY 41 HA3 0.10 0.10 0.33 -0.51 4.01 4.02 2qsqB1 ASN 42 H 0.06 0.05 -0.28 -0.55 8.53 7.82 2qsqB1 ASN 42 HA 0.06 0.11 0.43 -0.75 4.76 4.61 2qsqB1 ASN 42 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.86 2qsqB1 ASN 42 HB3 0.04 0.06 0.07 -0.04 2.79 2.92 2qsqB1 ASN 42 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2qsqB1 ASN 42 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2qsqB1 ARG 43 H 0.17 0.51 -0.33 -0.55 8.46 8.26 2qsqB1 ARG 43 HA 0.09 0.23 0.84 -0.75 4.34 4.75 2qsqB1 ARG 43 HB2 0.18 0.05 0.13 -0.04 1.90 2.22 2qsqB1 ARG 43 HB3 0.10 -0.00 0.23 -0.04 1.80 2.09 2qsqB1 ARG 43 HG2 0.05 0.06 -0.26 -0.04 1.67 1.48 2qsqB1 ARG 43 HG3 0.06 -0.14 -0.14 -0.04 1.67 1.42 2qsqB1 ARG 43 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 2qsqB1 ARG 43 HD3 0.03 0.07 0.03 -0.04 3.22 3.31 2qsqB1 GLN 44 H 0.15 0.32 -0.12 -0.55 8.47 8.27 2qsqB1 GLN 44 HA -0.37 0.14 0.66 -0.75 4.36 4.04 2qsqB1 GLN 44 HB2 -0.09 -0.05 0.06 -0.04 2.15 2.03 2qsqB1 GLN 44 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 2qsqB1 GLN 44 HG2 -0.06 -0.07 -0.38 -0.04 2.40 1.85 2qsqB1 GLN 44 HG3 -0.38 0.00 -0.00 -0.04 2.39 1.97 2qsqB1 GLN 44 HE21 0.07 -0.01 -0.08 -0.04 6.97 6.91 2qsqB1 GLN 44 HE22 0.05 0.01 -0.02 -0.04 7.69 7.68 2qsqB1 ILE 45 H -0.00 0.77 0.44 -0.55 8.25 8.90 2qsqB1 ILE 45 HA 0.13 0.03 0.45 -0.75 4.18 4.03 2qsqB1 ILE 45 HB 0.20 -0.00 0.04 -0.04 1.89 2.09 2qsqB1 ILE 45 HG12 0.12 0.08 -0.13 -0.04 1.49 1.53 2qsqB1 ILE 45 HG13 0.14 0.04 -0.04 -0.04 1.21 1.32 2qsqB1 ILE 45 HG23 0.15 0.00 -0.21 -0.04 0.93 0.83 2qsqB1 ILE 45 HD13 0.28 -0.01 -0.23 -0.04 0.88 0.88 2qsqB1 ILE 46 H 0.12 0.39 0.28 -0.55 8.25 8.49 2qsqB1 ILE 46 HA 0.06 0.23 0.73 -0.75 4.18 4.45 2qsqB1 ILE 46 HB 0.23 0.04 -0.32 -0.04 1.89 1.79 2qsqB1 ILE 46 HG12 0.10 0.03 -0.05 -0.04 1.49 1.54 2qsqB1 ILE 46 HG13 -0.01 0.08 -0.14 -0.04 1.21 1.10 2qsqB1 ILE 46 HG23 0.20 -0.02 -0.26 -0.04 0.93 0.80 2qsqB1 ILE 46 HD13 0.10 -0.03 -0.17 -0.04 0.88 0.75 2qsqB1 GLY 47 H 0.08 0.58 0.37 -0.55 8.43 8.91 2qsqB1 GLY 47 HA2 0.18 0.16 0.89 -0.51 4.01 4.72 2qsqB1 GLY 47 HA3 0.09 0.02 0.44 -0.51 4.01 4.04 2qsqB1 TYR 48 H 0.17 0.64 0.36 -0.55 8.29 8.91 2qsqB1 TYR 48 HA -0.01 0.12 0.91 -0.75 4.56 4.83 2qsqB1 TYR 48 HB2 0.10 0.03 -0.16 -0.04 3.06 2.99 2qsqB1 TYR 48 HB3 0.21 -0.03 -0.01 -0.04 2.98 3.11 2qsqB1 TYR 48 HD2 0.05 0.01 -0.08 -0.04 7.15 7.10 2qsqB1 TYR 48 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 2qsqB1 VAL 49 H -0.51 0.24 0.17 -0.55 8.24 7.59 2qsqB1 VAL 49 HA -0.73 0.15 0.97 -0.75 4.13 3.77 2qsqB1 VAL 49 HB -0.41 -0.05 0.16 -0.04 2.12 1.79 2qsqB1 VAL 49 HG13 -0.83 0.06 -0.05 -0.04 0.97 0.10 2qsqB1 VAL 49 HG23 -0.26 -0.02 -0.06 -0.04 0.95 0.58 2qsqB1 ILE 50 H -0.68 0.51 0.31 -0.55 8.25 7.84 2qsqB1 ILE 50 HA -0.38 -0.05 0.35 -0.75 4.18 3.35 2qsqB1 ILE 50 HB -0.29 0.15 0.06 -0.04 1.89 1.77 2qsqB1 ILE 50 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.46 2qsqB1 ILE 50 HG13 -0.49 -0.04 -0.05 -0.04 1.21 0.58 2qsqB1 ILE 50 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2qsqB1 ILE 50 HD13 -0.25 -0.02 -0.24 -0.04 0.88 0.32 2qsqB1 GLY 51 H 0.02 0.11 0.21 -0.55 8.43 8.23 2qsqB1 GLY 51 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 2qsqB1 GLY 51 HA3 -0.07 0.12 0.59 -0.51 4.01 4.15 2qsqB1 THR 52 H -0.22 0.37 -0.04 -0.55 8.28 7.85 2qsqB1 THR 52 HA -0.03 0.16 0.82 -0.75 4.39 4.58 2qsqB1 THR 52 HB -0.06 -0.14 0.18 -0.04 4.32 4.27 2qsqB1 THR 52 HG23 -0.18 0.03 -0.11 -0.04 1.22 0.92 2qsqB1 GLN 53 H 0.02 0.12 0.18 -0.55 8.47 8.23 2qsqB1 GLN 53 HA 0.06 0.15 0.45 -0.75 4.36 4.26 2qsqB1 GLN 53 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 2qsqB1 GLN 53 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2qsqB1 GLN 53 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 2qsqB1 GLN 53 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 2qsqB1 GLN 53 HE21 0.00 -0.00 0.03 -0.04 6.97 6.95 2qsqB1 GLN 53 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 2qsqB1 GLN 54 H 0.10 0.15 -0.15 -0.55 8.47 8.03 2qsqB1 GLN 54 HA 0.05 0.14 0.81 -0.75 4.36 4.60 2qsqB1 GLN 54 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 2qsqB1 GLN 54 HB3 0.02 0.02 -0.18 -0.04 2.02 1.84 2qsqB1 GLN 54 HG2 0.02 0.01 -0.22 -0.04 2.40 2.17 2qsqB1 GLN 54 HG3 0.00 0.03 -0.06 -0.04 2.39 2.32 2qsqB1 GLN 54 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.94 2qsqB1 GLN 54 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2qsqB1 ALA 55 H 0.03 0.15 0.22 -0.55 8.40 8.25 2qsqB1 ALA 55 HA 0.26 0.13 0.92 -0.75 4.34 4.89 2qsqB1 ALA 55 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2qsqB1 THR 56 H 0.06 0.64 0.35 -0.55 8.28 8.78 2qsqB1 THR 56 HA -0.06 0.26 1.09 -0.75 4.39 4.92 2qsqB1 THR 56 HB -0.01 0.00 -0.13 -0.04 4.32 4.14 2qsqB1 THR 56 HG23 0.02 0.00 -0.05 -0.04 1.22 1.14 2qsqB1 PRO 57 HA -0.20 0.08 0.64 -0.51 4.44 4.45 2qsqB1 PRO 57 HB2 -0.24 0.16 0.07 -0.04 2.28 2.22 2qsqB1 PRO 57 HB3 -1.12 -0.04 0.13 -0.04 2.02 0.95 2qsqB1 PRO 57 HG2 -0.11 0.04 0.09 -0.04 2.03 2.00 2qsqB1 PRO 57 HG3 -0.23 0.02 0.09 -0.04 2.03 1.87 2qsqB1 PRO 57 HD2 -0.10 0.07 0.23 -0.04 3.68 3.84 2qsqB1 PRO 57 HD3 -0.19 0.16 0.24 -0.04 3.65 3.82 2qsqB1 GLY 58 H 0.06 0.54 -0.00 -0.55 8.43 8.49 2qsqB1 GLY 58 HA2 0.03 0.16 0.79 -0.51 4.01 4.48 2qsqB1 GLY 58 HA3 0.04 0.01 0.13 -0.51 4.01 3.67 2qsqB1 PRO 59 HA 0.06 0.04 0.44 -0.51 4.44 4.48 2qsqB1 PRO 59 HB2 0.06 0.26 0.06 -0.04 2.28 2.62 2qsqB1 PRO 59 HB3 0.05 -0.04 0.15 -0.04 2.02 2.14 2qsqB1 PRO 59 HG2 0.06 0.04 0.13 -0.04 2.03 2.22 2qsqB1 PRO 59 HG3 0.05 -0.02 0.09 -0.04 2.03 2.10 2qsqB1 PRO 59 HD2 0.06 0.10 0.25 -0.04 3.68 4.06 2qsqB1 PRO 59 HD3 0.05 0.04 0.23 -0.04 3.65 3.93 2qsqB1 ALA 60 H 0.08 0.62 -0.27 -0.55 8.40 8.28 2qsqB1 ALA 60 HA 0.06 0.17 0.73 -0.75 4.34 4.55 2qsqB1 ALA 60 HB3 0.07 -0.02 -0.16 -0.04 1.41 1.25 2qsqB1 TYR 61 H 0.20 0.46 -0.24 -0.55 8.29 8.15 2qsqB1 TYR 61 HA 0.03 -0.09 0.50 -0.75 4.56 4.26 2qsqB1 TYR 61 HB2 0.03 0.12 0.34 -0.04 3.06 3.50 2qsqB1 TYR 61 HB3 0.02 0.09 0.14 -0.04 2.98 3.19 2qsqB1 TYR 61 HD2 0.02 0.11 -0.02 -0.04 7.15 7.21 2qsqB1 TYR 61 HE2 -0.00 0.16 0.03 -0.04 6.85 6.99 2qsqB1 SER 62 H -0.61 -0.06 0.24 -0.55 8.46 7.48 2qsqB1 SER 62 HA -0.17 0.33 0.99 -0.75 4.49 4.88 2qsqB1 SER 62 HB2 -0.10 0.00 0.16 -0.04 3.95 3.97 2qsqB1 SER 62 HB3 -0.08 0.16 -0.10 -0.04 3.93 3.87 2qsqB1 GLY 63 H -1.90 0.05 0.10 -0.55 8.43 6.14 2qsqB1 GLY 63 HA2 -0.27 0.04 0.33 -0.51 4.01 3.59 2qsqB1 GLY 63 HA3 -0.18 0.18 0.54 -0.51 4.01 4.04 2qsqB1 ARG 64 H -0.37 -0.07 -0.15 -0.55 8.46 7.32 2qsqB1 ARG 64 HA -0.09 0.22 0.76 -0.75 4.34 4.48 2qsqB1 ARG 64 HB2 -0.11 -0.04 -0.04 -0.04 1.90 1.67 2qsqB1 ARG 64 HB3 -0.08 0.03 0.11 -0.04 1.80 1.81 2qsqB1 ARG 64 HG2 -0.07 -0.01 -0.16 -0.04 1.67 1.39 2qsqB1 ARG 64 HG3 -0.12 0.09 -0.29 -0.04 1.67 1.31 2qsqB1 ARG 64 HD2 -0.05 0.29 -0.03 -0.04 3.22 3.38 2qsqB1 ARG 64 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.06 2qsqB1 GLU 65 H -0.14 -0.01 0.03 -0.55 8.60 7.93 2qsqB1 GLU 65 HA -0.06 0.43 0.92 -0.75 4.29 4.82 2qsqB1 GLU 65 HB2 0.11 -0.06 0.00 -0.04 2.09 2.10 2qsqB1 GLU 65 HB3 -0.00 0.07 -0.10 -0.04 1.99 1.91 2qsqB1 GLU 65 HG2 0.00 0.07 -0.11 -0.04 2.34 2.26 2qsqB1 GLU 65 HG3 -0.06 0.07 -0.21 -0.04 2.34 2.09 2qsqB1 ILE 66 H -0.07 0.67 0.36 -0.55 8.25 8.65 2qsqB1 ILE 66 HA -0.03 0.11 0.72 -0.75 4.18 4.23 2qsqB1 ILE 66 HB -0.13 0.02 0.04 -0.04 1.89 1.78 2qsqB1 ILE 66 HG12 -0.13 -0.01 -0.04 -0.04 1.49 1.26 2qsqB1 ILE 66 HG13 -0.04 0.14 0.01 -0.04 1.21 1.28 2qsqB1 ILE 66 HG23 -0.42 -0.01 -0.24 -0.04 0.93 0.22 2qsqB1 ILE 66 HD13 -0.06 -0.01 -0.22 -0.04 0.88 0.55 2qsqB1 ILE 67 H -0.05 0.21 0.04 -0.55 8.25 7.90 2qsqB1 ILE 67 HA 0.06 0.31 0.93 -0.75 4.18 4.73 2qsqB1 ILE 67 HB 0.22 -0.04 -0.18 -0.04 1.89 1.84 2qsqB1 ILE 67 HG12 0.25 0.14 -0.32 -0.04 1.49 1.52 2qsqB1 ILE 67 HG13 0.40 0.15 -0.26 -0.04 1.21 1.45 2qsqB1 ILE 67 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 2qsqB1 ILE 67 HD13 0.45 -0.04 -0.22 -0.04 0.88 1.04 2qsqB1 TYR 68 H 0.22 0.69 0.08 -0.55 8.29 8.73 2qsqB1 TYR 68 HA -0.08 0.15 0.52 -0.75 4.56 4.40 2qsqB1 TYR 68 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.03 2qsqB1 TYR 68 HB3 -0.02 -0.10 0.04 -0.04 2.98 2.86 2qsqB1 TYR 68 HD2 -0.04 0.08 -0.08 -0.04 7.15 7.07 2qsqB1 TYR 68 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.68 2qsqB1 PRO 69 HA 0.16 0.12 0.38 -0.51 4.44 4.59 2qsqB1 PRO 69 HB2 0.10 0.02 -0.03 -0.04 2.28 2.33 2qsqB1 PRO 69 HB3 0.12 0.04 0.09 -0.04 2.02 2.22 2qsqB1 PRO 69 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 2qsqB1 PRO 69 HG3 -0.13 0.10 0.06 -0.04 2.03 2.03 2qsqB1 PRO 69 HD2 0.19 0.07 0.18 -0.04 3.68 4.08 2qsqB1 PRO 69 HD3 -0.05 0.19 0.21 -0.04 3.65 3.96 2qsqB1 ASN 70 H 0.13 0.05 -0.35 -0.55 8.53 7.81 2qsqB1 ASN 70 HA 0.11 0.23 0.74 -0.75 4.76 5.09 2qsqB1 ASN 70 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 2qsqB1 ASN 70 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 2qsqB1 ASN 70 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.85 2qsqB1 ASN 70 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 2qsqB1 ALA 71 H 0.03 0.53 -0.51 -0.55 8.40 7.90 2qsqB1 ALA 71 HA -0.28 0.08 0.16 -0.75 4.34 3.55 2qsqB1 ALA 71 HB3 -0.90 0.05 -0.05 -0.04 1.41 0.47 2qsqB1 SER 72 H 0.06 -0.06 -0.49 -0.55 8.46 7.43 2qsqB1 SER 72 HA 0.18 0.27 0.46 -0.75 4.49 4.64 2qsqB1 SER 72 HB2 -0.05 0.05 -0.16 -0.04 3.95 3.75 2qsqB1 SER 72 HB3 -0.05 0.00 0.05 -0.04 3.93 3.89 2qsqB1 LEU 73 H -0.18 0.38 0.26 -0.55 8.37 8.28 2qsqB1 LEU 73 HA -0.16 0.27 0.95 -0.75 4.35 4.66 2qsqB1 LEU 73 HB2 -1.82 0.05 -0.02 -0.04 1.64 -0.19 2qsqB1 LEU 73 HB3 -1.08 -0.08 0.13 -0.04 1.64 0.57 2qsqB1 LEU 73 HG -0.42 0.01 -0.38 -0.04 1.64 0.81 2qsqB1 LEU 73 HD13 -0.24 0.05 -0.16 -0.04 0.93 0.53 2qsqB1 LEU 73 HD23 -0.71 -0.01 -0.14 -0.04 0.89 -0.02 2qsqB1 LEU 74 H -0.07 0.62 0.31 -0.55 8.37 8.69 2qsqB1 LEU 74 HA -0.13 0.32 1.13 -0.75 4.35 4.91 2qsqB1 LEU 74 HB2 0.16 -0.04 -0.01 -0.04 1.64 1.70 2qsqB1 LEU 74 HB3 -0.01 -0.05 0.15 -0.04 1.64 1.69 2qsqB1 LEU 74 HG -0.06 0.02 -0.30 -0.04 1.64 1.26 2qsqB1 LEU 74 HD13 -0.04 0.05 -0.09 -0.04 0.93 0.81 2qsqB1 LEU 74 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2qsqB1 ILE 75 H -0.19 0.62 0.29 -0.55 8.25 8.42 2qsqB1 ILE 75 HA -0.11 0.26 0.93 -0.75 4.18 4.52 2qsqB1 ILE 75 HB -0.19 -0.06 0.06 -0.04 1.89 1.65 2qsqB1 ILE 75 HG12 -0.13 -0.02 -0.22 -0.04 1.49 1.08 2qsqB1 ILE 75 HG13 -0.27 -0.04 -0.35 -0.04 1.21 0.51 2qsqB1 ILE 75 HG23 -0.05 0.03 -0.18 -0.04 0.93 0.69 2qsqB1 ILE 75 HD13 -0.15 0.00 -0.14 -0.04 0.88 0.56 2qsqB1 GLN 76 H -0.08 0.53 0.20 -0.55 8.47 8.58 2qsqB1 GLN 76 HA -0.07 0.04 0.67 -0.75 4.36 4.24 2qsqB1 GLN 76 HB2 -0.06 0.03 0.04 -0.04 2.15 2.11 2qsqB1 GLN 76 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 2qsqB1 GLN 76 HG2 -0.06 0.08 -0.02 -0.04 2.40 2.37 2qsqB1 GLN 76 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 2qsqB1 GLN 76 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 2qsqB1 GLN 76 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.63 2qsqB1 ASN 77 H -0.05 0.15 -0.01 -0.55 8.53 8.06 2qsqB1 ASN 77 HA -0.03 0.11 0.30 -0.75 4.76 4.38 2qsqB1 ASN 77 HB2 -0.04 0.08 -0.23 -0.04 2.88 2.65 2qsqB1 ASN 77 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.81 2qsqB1 ASN 77 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 2qsqB1 ASN 77 HD22 -0.03 0.12 0.13 -0.04 7.74 7.92 2qsqB1 ILE 78 H -0.05 0.63 -0.07 -0.55 8.25 8.21 2qsqB1 ILE 78 HA -0.00 0.06 0.27 -0.75 4.18 3.75 2qsqB1 ILE 78 HB -0.04 -0.00 -0.11 -0.04 1.89 1.70 2qsqB1 ILE 78 HG12 -0.11 0.14 -0.17 -0.04 1.49 1.30 2qsqB1 ILE 78 HG13 -0.20 -0.05 -0.36 -0.04 1.21 0.56 2qsqB1 ILE 78 HG23 0.06 -0.04 -0.35 -0.04 0.93 0.56 2qsqB1 ILE 78 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 2qsqB1 ILE 79 H 0.03 0.20 0.18 -0.55 8.25 8.11 2qsqB1 ILE 79 HA 0.01 0.15 0.77 -0.75 4.18 4.35 2qsqB1 ILE 79 HB 0.00 -0.11 0.12 -0.04 1.89 1.87 2qsqB1 ILE 79 HG12 0.01 0.14 0.04 -0.04 1.49 1.64 2qsqB1 ILE 79 HG13 0.02 -0.24 -0.13 -0.04 1.21 0.82 2qsqB1 ILE 79 HG23 -0.00 0.08 -0.07 -0.04 0.93 0.90 2qsqB1 ILE 79 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.84 2qsqB1 GLN 80 H 0.00 0.18 0.11 -0.55 8.47 8.21 2qsqB1 GLN 80 HA -0.01 0.08 0.26 -0.75 4.36 3.94 2qsqB1 GLN 80 HB2 -0.02 -0.00 0.10 -0.04 2.15 2.19 2qsqB1 GLN 80 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 2qsqB1 GLN 80 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 2qsqB1 GLN 80 HG3 -0.05 0.03 -0.08 -0.04 2.39 2.25 2qsqB1 GLN 80 HE21 -0.16 0.28 0.16 -0.04 6.97 7.20 2qsqB1 GLN 80 HE22 -0.10 -0.03 0.07 -0.04 7.69 7.58 2qsqB1 ASN 81 H -0.01 0.04 -0.19 -0.55 8.53 7.83 2qsqB1 ASN 81 HA -0.03 0.11 0.42 -0.75 4.76 4.51 2qsqB1 ASN 81 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 2qsqB1 ASN 81 HB3 -0.00 0.01 -0.02 -0.04 2.79 2.73 2qsqB1 ASN 81 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2qsqB1 ASN 81 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.71 2qsqB1 ASP 82 H 0.04 0.31 -0.40 -0.55 8.40 7.80 2qsqB1 ASP 82 HA 0.08 0.08 0.51 -0.75 4.63 4.55 2qsqB1 ASP 82 HB2 0.20 0.12 0.00 -0.04 2.71 2.99 2qsqB1 ASP 82 HB3 0.37 -0.02 -0.05 -0.04 2.70 2.97 2qsqB1 ALA 83 H -0.04 0.36 -0.25 -0.55 8.40 7.93 2qsqB1 ALA 83 HA -0.47 0.02 0.29 -0.75 4.34 3.43 2qsqB1 ALA 83 HB3 -0.14 -0.03 0.16 -0.04 1.41 1.35 2qsqB1 GLY 84 H -0.56 0.50 0.40 -0.55 8.43 8.23 2qsqB1 GLY 84 HA2 -0.43 -0.05 0.33 -0.51 4.01 3.34 2qsqB1 GLY 84 HA3 -0.26 0.18 0.97 -0.51 4.01 4.38 2qsqB1 PHE 85 H -0.04 0.08 0.21 -0.55 8.34 8.04 2qsqB1 PHE 85 HA 0.08 0.27 0.79 -0.75 4.62 5.00 2qsqB1 PHE 85 HB2 -0.04 -0.16 -0.02 -0.04 3.15 2.89 2qsqB1 PHE 85 HB3 0.04 0.13 -0.12 -0.04 3.06 3.07 2qsqB1 PHE 85 HD2 0.03 0.07 -0.04 -0.04 7.28 7.29 2qsqB1 PHE 85 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 2qsqB1 PHE 85 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.27 2qsqB1 TYR 86 H 0.46 0.61 0.39 -0.55 8.29 9.20 2qsqB1 TYR 86 HA 0.27 0.23 0.96 -0.75 4.56 5.27 2qsqB1 TYR 86 HB2 0.27 -0.11 0.02 -0.04 3.06 3.20 2qsqB1 TYR 86 HB3 0.41 -0.01 -0.03 -0.04 2.98 3.31 2qsqB1 TYR 86 HD2 -0.00 -0.03 -0.23 -0.04 7.15 6.84 2qsqB1 TYR 86 HE2 -0.40 0.04 -0.16 -0.04 6.85 6.28 2qsqB1 THR 87 H 0.44 0.56 0.25 -0.55 8.28 8.97 2qsqB1 THR 87 HA 0.23 0.23 1.13 -0.75 4.39 5.22 2qsqB1 THR 87 HB 0.18 -0.01 -0.19 -0.04 4.32 4.25 2qsqB1 THR 87 HG23 0.03 -0.04 -0.41 -0.04 1.22 0.77 2qsqB1 LEU 88 H -0.13 0.73 0.38 -0.55 8.37 8.80 2qsqB1 LEU 88 HA -0.73 0.21 0.95 -0.75 4.35 4.03 2qsqB1 LEU 88 HB2 -2.03 0.00 -0.00 -0.04 1.64 -0.43 2qsqB1 LEU 88 HB3 -0.48 -0.03 0.12 -0.04 1.64 1.21 2qsqB1 LEU 88 HG -0.34 -0.04 -0.45 -0.04 1.64 0.77 2qsqB1 LEU 88 HD13 -0.97 0.04 -0.11 -0.04 0.93 -0.15 2qsqB1 LEU 88 HD23 -0.31 -0.00 -0.17 -0.04 0.89 0.37 2qsqB1 HIS 89 H 0.01 0.72 0.36 -0.55 8.41 8.95 2qsqB1 HIS 89 HA -0.00 0.21 0.90 -0.75 4.63 4.99 2qsqB1 HIS 89 HB2 0.18 -0.02 -0.04 -0.04 3.26 3.34 2qsqB1 HIS 89 HB3 0.23 -0.06 0.22 -0.04 3.20 3.55 2qsqB1 HIS 89 HD2 0.01 0.06 -0.13 -0.04 6.97 6.86 2qsqB1 HIS 89 HE1 0.06 -0.00 -0.11 -0.04 7.75 7.65 2qsqB1 VAL 90 H -0.05 0.89 0.33 -0.55 8.24 8.86 2qsqB1 VAL 90 HA 0.07 0.15 0.92 -0.75 4.13 4.52 2qsqB1 VAL 90 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 2qsqB1 VAL 90 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 2qsqB1 VAL 90 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 2qsqB1 ILE 91 H -0.07 0.79 0.35 -0.55 8.25 8.76 2qsqB1 ILE 91 HA -0.16 0.07 0.75 -0.75 4.18 4.09 2qsqB1 ILE 91 HB 0.09 -0.06 0.10 -0.04 1.89 1.98 2qsqB1 ILE 91 HG12 -0.21 0.01 -0.14 -0.04 1.49 1.11 2qsqB1 ILE 91 HG13 -0.40 -0.01 -0.31 -0.04 1.21 0.45 2qsqB1 ILE 91 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 2qsqB1 ILE 91 HD13 0.16 -0.01 -0.20 -0.04 0.88 0.78 2qsqB1 LYS 92 H -0.03 0.20 0.06 -0.55 8.42 8.10 2qsqB1 LYS 92 HA 0.03 0.12 0.69 -0.75 4.32 4.41 2qsqB1 LYS 92 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 2qsqB1 LYS 92 HB3 0.04 0.01 0.20 -0.04 1.79 2.00 2qsqB1 LYS 92 HG2 0.02 -0.06 -0.09 -0.04 1.46 1.29 2qsqB1 LYS 92 HG3 0.01 0.17 0.13 -0.04 1.46 1.73 2qsqB1 LYS 92 HD2 0.05 0.20 0.03 -0.04 1.69 1.93 2qsqB1 LYS 92 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 2qsqB1 LYS 92 HE2 0.04 -0.17 0.09 -0.04 2.99 2.91 2qsqB1 LYS 92 HE3 0.05 -0.02 0.06 -0.04 2.99 3.04 2qsqB1 SER 93 H 0.07 0.81 0.33 -0.55 8.46 9.12 2qsqB1 SER 93 HA 0.06 0.08 0.33 -0.75 4.49 4.21 2qsqB1 SER 93 HB2 0.06 0.04 -0.01 -0.04 3.95 4.00 2qsqB1 SER 93 HB3 0.04 0.01 -0.02 -0.04 3.93 3.92 2qsqB1 ASP 94 H 0.02 0.09 -0.23 -0.55 8.40 7.73 2qsqB1 ASP 94 HA -0.02 0.23 0.76 -0.75 4.63 4.84 2qsqB1 ASP 94 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 2qsqB1 ASP 94 HB3 -0.01 0.01 0.04 -0.04 2.70 2.71 2qsqB1 LEU 95 H -0.03 0.42 -0.48 -0.55 8.37 7.74 2qsqB1 LEU 95 HA -0.05 0.03 0.20 -0.75 4.35 3.78 2qsqB1 LEU 95 HB2 -0.05 0.17 -0.13 -0.04 1.64 1.59 2qsqB1 LEU 95 HB3 -0.05 -0.05 0.16 -0.04 1.64 1.66 2qsqB1 LEU 95 HG -0.13 0.07 -0.24 -0.04 1.64 1.30 2qsqB1 LEU 95 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 2qsqB1 LEU 95 HD23 -0.18 -0.00 -0.02 -0.04 0.89 0.65 2qsqB1 VAL 96 H -0.01 0.02 -0.54 -0.55 8.24 7.16 2qsqB1 VAL 96 HA 0.00 0.13 0.80 -0.75 4.13 4.31 2qsqB1 VAL 96 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 2qsqB1 VAL 96 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2qsqB1 VAL 96 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 2qsqB1 ASN 97 H 0.02 0.19 0.06 -0.55 8.53 8.26 2qsqB1 ASN 97 HA -0.02 0.12 0.77 -0.75 4.76 4.89 2qsqB1 ASN 97 HB2 0.13 -0.02 0.01 -0.04 2.88 2.96 2qsqB1 ASN 97 HB3 -0.11 0.16 0.10 -0.04 2.79 2.89 2qsqB1 ASN 97 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 2qsqB1 ASN 97 HD22 0.15 -0.01 -0.03 -0.04 7.74 7.81 2qsqB1 GLU 98 H -0.02 0.56 0.39 -0.55 8.60 8.98 2qsqB1 GLU 98 HA 0.04 0.17 0.96 -0.75 4.29 4.70 2qsqB1 GLU 98 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2qsqB1 GLU 98 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 2qsqB1 GLU 98 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 2qsqB1 GLU 98 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 2qsqB1 GLU 99 H 0.03 0.23 0.25 -0.55 8.60 8.57 2qsqB1 GLU 99 HA 0.03 0.38 1.09 -0.75 4.29 5.04 2qsqB1 GLU 99 HB2 0.02 -0.03 0.04 -0.04 2.09 2.07 2qsqB1 GLU 99 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2qsqB1 GLU 99 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.12 2qsqB1 GLU 99 HG3 0.17 0.04 -0.15 -0.04 2.34 2.37 2qsqB1 ALA 100 H -0.03 0.52 0.34 -0.55 8.40 8.69 2qsqB1 ALA 100 HA 0.04 0.13 0.53 -0.75 4.34 4.29 2qsqB1 ALA 100 HB3 0.03 0.01 -0.10 -0.04 1.41 1.32 2qsqB1 THR 101 H 0.10 0.23 0.22 -0.55 8.28 8.28 2qsqB1 THR 101 HA 0.22 0.31 1.16 -0.75 4.39 5.33 2qsqB1 THR 101 HB 0.09 -0.04 0.12 -0.04 4.32 4.44 2qsqB1 THR 101 HG23 0.18 0.02 -0.08 -0.04 1.22 1.30 2qsqB1 GLY 102 H 0.40 0.72 0.45 -0.55 8.43 9.45 2qsqB1 GLY 102 HA2 0.28 0.18 0.84 -0.51 4.01 4.80 2qsqB1 GLY 102 HA3 0.31 -0.02 0.34 -0.51 4.01 4.13 2qsqB1 GLN 103 H 0.28 0.24 0.25 -0.55 8.47 8.69 2qsqB1 GLN 103 HA 0.08 0.27 0.70 -0.75 4.36 4.65 2qsqB1 GLN 103 HB2 -0.47 0.06 -0.01 -0.04 2.15 1.69 2qsqB1 GLN 103 HB3 -0.07 -0.00 -0.24 -0.04 2.02 1.67 2qsqB1 GLN 103 HG2 0.29 -0.05 -0.05 -0.04 2.40 2.54 2qsqB1 GLN 103 HG3 0.21 0.02 -0.26 -0.04 2.39 2.32 2qsqB1 GLN 103 HE21 0.17 -0.01 -0.06 -0.04 6.97 7.03 2qsqB1 GLN 103 HE22 0.27 -0.00 -0.07 -0.04 7.69 7.85 2qsqB1 PHE 104 H -0.46 0.54 0.36 -0.55 8.34 8.22 2qsqB1 PHE 104 HA -0.99 0.11 0.49 -0.75 4.62 3.47 2qsqB1 PHE 104 HB2 -0.32 0.19 0.20 -0.04 3.15 3.18 2qsqB1 PHE 104 HB3 -0.22 -0.02 0.09 -0.04 3.06 2.86 2qsqB1 PHE 104 HD2 -0.21 0.01 -0.35 -0.04 7.28 6.68 2qsqB1 PHE 104 HE2 -0.54 -0.06 -0.29 -0.04 7.38 6.44 2qsqB1 PHE 104 HZ -0.11 -0.02 -0.19 -0.04 7.32 6.96 2qsqB1 ARG 105 H -0.37 0.77 0.41 -0.55 8.46 8.72 2qsqB1 ARG 105 HA -0.19 0.10 0.89 -0.75 4.34 4.39 2qsqB1 ARG 105 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 2qsqB1 ARG 105 HB3 -0.14 0.02 0.03 -0.04 1.80 1.68 2qsqB1 ARG 105 HG2 -0.15 0.03 -0.06 -0.04 1.67 1.46 2qsqB1 ARG 105 HG3 -0.41 -0.02 -0.14 -0.04 1.67 1.06 2qsqB1 ARG 105 HD2 0.28 -0.00 -0.06 -0.04 3.22 3.40 2qsqB1 ARG 105 HD3 0.31 -0.02 -0.06 -0.04 3.22 3.41 2qsqB1 VAL 106 H -0.12 0.21 0.19 -0.55 8.24 7.97 2qsqB1 VAL 106 HA 0.10 0.33 0.98 -0.75 4.13 4.78 2qsqB1 VAL 106 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 2qsqB1 VAL 106 HG13 0.04 -0.01 -0.42 -0.04 0.97 0.53 2qsqB1 VAL 106 HG23 0.17 0.03 -0.29 -0.04 0.95 0.81 2qsqB1 TYR 107 H 0.19 0.67 0.22 -0.55 8.29 8.82 2qsqB1 TYR 107 HA 0.00 0.20 0.92 -0.75 4.56 4.92 2qsqB1 TYR 107 HB2 0.00 0.00 -0.08 -0.04 3.06 2.94 2qsqB1 TYR 107 HB3 0.00 0.09 -0.04 -0.04 2.98 2.99 2qsqB1 TYR 107 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.92 2qsqB1 TYR 107 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2qsqB1 PRO 108 HA 0.03 0.08 0.23 -0.51 4.44 4.27 2qsqB1 PRO 108 HB2 0.03 0.06 0.08 -0.04 2.28 2.41 2qsqB1 PRO 108 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2qsqB1 PRO 108 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 2qsqB1 PRO 108 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2qsqB1 PRO 108 HD2 0.17 0.10 0.19 -0.04 3.68 4.11 2qsqB1 PRO 108 HD3 0.01 0.16 0.15 -0.04 3.65 3.93