============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 8 1.000 37.733 11.869 36.899 -99.200 -91.000 HIS 10 0.900 31.307 12.298 41.443 -99.200 -91.000 TYR 15 0.840 27.673 4.531 33.202 -99.200 -91.000 PHE 25 1.000 26.557 17.812 21.867 -99.200 -91.000 PHE 26 1.000 31.052 14.928 21.720 -99.200 -91.000 HIS 43 0.900 40.612 1.595 51.761 -99.200 -91.000 TYR 44 0.840 36.028 3.360 55.140 -99.200 -91.000 TYR 53 0.840 32.761 7.565 24.954 -99.200 -91.000 PHE 55 1.000 36.315 10.800 19.455 -99.200 -91.000 PHE 63 1.000 35.800 14.979 20.453 -99.200 -91.000 PHE 64 1.000 39.384 22.087 17.600 -99.200 -91.000 HIS 83 0.900 40.427 27.332 28.643 -99.200 -91.000 TYR 90 0.840 44.689 19.081 29.154 -99.200 -91.000 PHE 93 1.000 33.132 21.601 25.799 -99.200 -91.000 TYR 97 0.840 24.462 25.400 31.346 -99.200 -91.000 HIS 102 0.900 20.410 16.944 23.926 -99.200 -91.000 PHE 119 1.000 44.838 21.497 18.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrqA1 ASN 4 HA -0.01 -0.09 0.23 -0.75 4.76 4.14 2nrqA1 ASN 4 HB2 -0.03 -0.10 0.04 -0.04 2.88 2.74 2nrqA1 ASN 4 HB3 -0.09 0.20 -0.05 -0.04 2.79 2.81 2nrqA1 ASN 4 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.87 2nrqA1 ASN 4 HD22 -0.04 0.02 -0.23 -0.04 7.74 7.45 2nrqA1 GLN 5 H -0.11 0.30 0.17 -0.55 8.47 8.28 2nrqA1 GLN 5 HA -0.02 0.07 0.32 -0.75 4.36 3.98 2nrqA1 GLN 5 HB2 -0.03 0.18 0.31 -0.04 2.15 2.57 2nrqA1 GLN 5 HB3 -0.06 -0.09 -0.22 -0.04 2.02 1.61 2nrqA1 GLN 5 HG2 -0.06 -0.01 -0.31 -0.04 2.40 1.98 2nrqA1 GLN 5 HG3 -0.03 0.08 0.13 -0.04 2.39 2.52 2nrqA1 GLN 5 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2nrqA1 GLN 5 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2nrqA1 ALA 6 H 0.01 0.45 0.32 -0.55 8.40 8.64 2nrqA1 ALA 6 HA -0.08 0.34 0.99 -0.75 4.34 4.84 2nrqA1 ALA 6 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.28 2nrqA1 ILE 7 H -0.06 0.52 0.33 -0.55 8.25 8.49 2nrqA1 ILE 7 HA -0.05 0.35 1.19 -0.75 4.18 4.92 2nrqA1 ILE 7 HB -0.08 -0.03 0.09 -0.04 1.89 1.83 2nrqA1 ILE 7 HG12 -0.06 0.04 0.09 -0.04 1.49 1.51 2nrqA1 ILE 7 HG13 -0.06 -0.08 -0.49 -0.04 1.21 0.54 2nrqA1 ILE 7 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.62 2nrqA1 ILE 7 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 2nrqA1 ILE 8 H -0.03 0.55 0.42 -0.55 8.25 8.63 2nrqA1 ILE 8 HA 0.03 0.39 1.07 -0.75 4.18 4.92 2nrqA1 ILE 8 HB 0.14 -0.08 0.13 -0.04 1.89 2.03 2nrqA1 ILE 8 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 2nrqA1 ILE 8 HG13 -0.28 -0.05 -0.21 -0.04 1.21 0.63 2nrqA1 ILE 8 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 2nrqA1 ILE 8 HD13 -0.47 -0.00 -0.13 -0.04 0.88 0.24 2nrqA1 SER 9 H 0.01 0.58 0.33 -0.55 8.46 8.84 2nrqA1 SER 9 HA -0.09 0.31 1.00 -0.75 4.49 4.97 2nrqA1 SER 9 HB2 -0.08 0.01 -0.16 -0.04 3.95 3.68 2nrqA1 SER 9 HB3 -0.10 -0.03 0.07 -0.04 3.93 3.83 2nrqA1 VAL 10 H -0.15 0.60 0.38 -0.55 8.24 8.52 2nrqA1 VAL 10 HA -0.20 0.30 1.05 -0.75 4.13 4.52 2nrqA1 VAL 10 HB 0.01 -0.06 -0.15 -0.04 2.12 1.88 2nrqA1 VAL 10 HG13 0.03 -0.00 0.02 -0.04 0.97 0.98 2nrqA1 VAL 10 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 2nrqA1 PHE 11 H -0.04 0.26 0.24 -0.55 8.34 8.24 2nrqA1 PHE 11 HA -0.04 0.33 1.02 -0.75 4.62 5.17 2nrqA1 PHE 11 HB2 -0.03 -0.03 0.18 -0.04 3.15 3.23 2nrqA1 PHE 11 HB3 -0.16 -0.03 0.01 -0.04 3.06 2.84 2nrqA1 PHE 11 HD2 0.00 0.05 -0.03 -0.04 7.28 7.27 2nrqA1 PHE 11 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 2nrqA1 PHE 11 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2nrqA1 ILE 12 H 0.07 0.75 0.39 -0.55 8.25 8.91 2nrqA1 ILE 12 HA 0.08 0.13 1.00 -0.75 4.18 4.63 2nrqA1 ILE 12 HB 0.19 -0.01 0.08 -0.04 1.89 2.10 2nrqA1 ILE 12 HG12 0.10 0.01 -0.16 -0.04 1.49 1.39 2nrqA1 ILE 12 HG13 0.10 -0.01 -0.39 -0.04 1.21 0.87 2nrqA1 ILE 12 HG23 0.18 0.02 -0.16 -0.04 0.93 0.93 2nrqA1 ILE 12 HD13 0.16 -0.00 -0.09 -0.04 0.88 0.91 2nrqA1 HIS 13 H 0.18 0.10 0.15 -0.55 8.41 8.29 2nrqA1 HIS 13 HA 0.05 0.27 0.83 -0.75 4.63 5.03 2nrqA1 HIS 13 HB2 0.05 -0.05 0.08 -0.04 3.26 3.30 2nrqA1 HIS 13 HB3 0.04 -0.06 0.15 -0.04 3.20 3.28 2nrqA1 HIS 13 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 2nrqA1 HIS 13 HE1 0.08 0.02 -0.03 -0.04 7.75 7.77 2nrqA1 GLU 14 H 0.14 0.19 0.22 -0.55 8.60 8.61 2nrqA1 GLU 14 HA 0.06 0.11 0.43 -0.75 4.29 4.13 2nrqA1 GLU 14 HB2 0.07 -0.08 0.21 -0.04 2.09 2.25 2nrqA1 GLU 14 HB3 0.04 0.05 0.04 -0.04 1.99 2.09 2nrqA1 GLU 14 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 2nrqA1 GLU 14 HG3 0.04 0.16 0.20 -0.04 2.34 2.70 2nrqA1 THR 15 H 0.08 0.01 -0.07 -0.55 8.28 7.76 2nrqA1 THR 15 HA 0.04 0.11 0.40 -0.75 4.39 4.18 2nrqA1 THR 15 HB 0.04 -0.07 0.03 -0.04 4.32 4.28 2nrqA1 THR 15 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2nrqA1 GLU 16 H 0.12 0.09 -0.56 -0.55 8.60 7.70 2nrqA1 GLU 16 HA 0.07 0.09 0.52 -0.75 4.29 4.21 2nrqA1 GLU 16 HB2 0.14 0.10 0.04 -0.04 2.09 2.32 2nrqA1 GLU 16 HB3 0.10 -0.00 -0.03 -0.04 1.99 2.01 2nrqA1 GLU 16 HG2 0.09 0.06 -0.04 -0.04 2.34 2.41 2nrqA1 GLU 16 HG3 0.16 -0.10 -0.02 -0.04 2.34 2.33 2nrqA1 ASP 17 H 0.05 0.15 0.09 -0.55 8.40 8.14 2nrqA1 ASP 17 HA 0.08 0.19 0.71 -0.75 4.63 4.85 2nrqA1 ASP 17 HB2 0.04 0.13 0.12 -0.04 2.71 2.95 2nrqA1 ASP 17 HB3 0.03 -0.02 0.23 -0.04 2.70 2.90 2nrqA1 TYR 18 H 0.20 0.42 0.06 -0.55 8.29 8.41 2nrqA1 TYR 18 HA 0.03 0.05 0.29 -0.75 4.56 4.17 2nrqA1 TYR 18 HB2 0.02 0.11 0.02 -0.04 3.06 3.18 2nrqA1 TYR 18 HB3 0.02 -0.01 0.10 -0.04 2.98 3.06 2nrqA1 TYR 18 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 2nrqA1 TYR 18 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 2nrqA1 ASN 19 H 0.12 0.14 -0.11 -0.55 8.53 8.13 2nrqA1 ASN 19 HA -0.17 0.10 0.42 -0.75 4.76 4.35 2nrqA1 ASN 19 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 2nrqA1 ASN 19 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 2nrqA1 ASN 19 HD21 0.12 0.05 0.01 -0.04 7.03 7.17 2nrqA1 ASN 19 HD22 0.09 0.00 0.02 -0.04 7.74 7.81 2nrqA1 LYS 20 H -0.00 0.06 -0.24 -0.55 8.42 7.69 2nrqA1 LYS 20 HA -0.01 0.07 0.36 -0.75 4.32 3.99 2nrqA1 LYS 20 HB2 0.01 -0.06 0.11 -0.04 1.87 1.88 2nrqA1 LYS 20 HB3 -0.00 0.12 0.10 -0.04 1.79 1.96 2nrqA1 LYS 20 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 2nrqA1 LYS 20 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 2nrqA1 LYS 20 HD2 -0.01 -0.05 -0.15 -0.04 1.69 1.44 2nrqA1 LYS 20 HD3 -0.02 -0.06 -0.22 -0.04 1.68 1.34 2nrqA1 LYS 20 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2nrqA1 LYS 20 HE3 -0.01 0.12 0.12 -0.04 2.99 3.17 2nrqA1 ILE 21 H -0.06 0.40 -0.26 -0.55 8.25 7.78 2nrqA1 ILE 21 HA -0.05 0.05 0.40 -0.75 4.18 3.83 2nrqA1 ILE 21 HB -0.10 0.11 0.07 -0.04 1.89 1.93 2nrqA1 ILE 21 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.40 2nrqA1 ILE 21 HG13 -0.00 0.20 0.04 -0.04 1.21 1.40 2nrqA1 ILE 21 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2nrqA1 ILE 21 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 2nrqA1 VAL 22 H -0.25 0.50 -0.08 -0.55 8.24 7.86 2nrqA1 VAL 22 HA -0.04 0.01 0.32 -0.75 4.13 3.66 2nrqA1 VAL 22 HB -0.20 0.05 0.16 -0.04 2.12 2.09 2nrqA1 VAL 22 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2nrqA1 VAL 22 HG23 -0.72 0.09 0.02 -0.04 0.95 0.30 2nrqA1 ASN 23 H -0.06 0.69 -0.07 -0.55 8.53 8.54 2nrqA1 ASN 23 HA 0.00 0.01 0.33 -0.75 4.76 4.35 2nrqA1 ASN 23 HB2 -0.01 0.08 0.09 -0.04 2.88 2.99 2nrqA1 ASN 23 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2nrqA1 ASN 23 HD21 0.01 -0.09 -0.10 -0.04 7.03 6.81 2nrqA1 ASN 23 HD22 0.00 -0.02 -0.12 -0.04 7.74 7.56 2nrqA1 THR 24 H -0.04 0.52 -0.21 -0.55 8.28 8.00 2nrqA1 THR 24 HA -0.07 0.02 0.36 -0.75 4.39 3.95 2nrqA1 THR 24 HB -0.08 0.05 0.17 -0.04 4.32 4.42 2nrqA1 THR 24 HG23 -0.26 -0.03 -0.25 -0.04 1.22 0.64 2nrqA1 ILE 25 H -0.01 0.73 -0.10 -0.55 8.25 8.32 2nrqA1 ILE 25 HA 0.10 0.01 0.34 -0.75 4.18 3.87 2nrqA1 ILE 25 HB 0.04 0.07 0.07 -0.04 1.89 2.03 2nrqA1 ILE 25 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.40 2nrqA1 ILE 25 HG13 0.01 0.20 0.03 -0.04 1.21 1.41 2nrqA1 ILE 25 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 2nrqA1 ILE 25 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.76 2nrqA1 GLU 26 H 0.02 0.81 -0.04 -0.55 8.60 8.84 2nrqA1 GLU 26 HA -0.03 -0.01 0.27 -0.75 4.29 3.77 2nrqA1 GLU 26 HB2 0.03 0.03 0.00 -0.04 2.09 2.11 2nrqA1 GLU 26 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 2nrqA1 GLU 26 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 2nrqA1 GLU 26 HG3 0.07 0.36 0.04 -0.04 2.34 2.77 2nrqA1 SER 27 H 0.04 0.54 -0.39 -0.55 8.46 8.10 2nrqA1 SER 27 HA 0.03 0.03 0.61 -0.75 4.49 4.41 2nrqA1 SER 27 HB2 0.04 -0.08 0.06 -0.04 3.95 3.93 2nrqA1 SER 27 HB3 0.04 0.13 0.19 -0.04 3.93 4.25 2nrqA1 PHE 28 H 0.10 0.78 0.15 -0.55 8.34 8.81 2nrqA1 PHE 28 HA -0.16 0.02 0.37 -0.75 4.62 4.09 2nrqA1 PHE 28 HB2 -0.27 0.08 0.13 -0.04 3.15 3.04 2nrqA1 PHE 28 HB3 -0.44 -0.01 0.03 -0.04 3.06 2.60 2nrqA1 PHE 28 HD2 -0.96 -0.01 -0.12 -0.04 7.28 6.15 2nrqA1 PHE 28 HE2 -0.32 0.13 -0.07 -0.04 7.38 7.07 2nrqA1 PHE 28 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.95 2nrqA1 PHE 29 H 0.18 0.39 -0.55 -0.55 8.34 7.80 2nrqA1 PHE 29 HA 0.02 0.22 0.80 -0.75 4.62 4.91 2nrqA1 PHE 29 HB2 0.09 0.11 -0.03 -0.04 3.15 3.28 2nrqA1 PHE 29 HB3 0.22 -0.17 0.11 -0.04 3.06 3.17 2nrqA1 PHE 29 HD2 0.10 0.10 -0.05 -0.04 7.28 7.40 2nrqA1 PHE 29 HE2 -0.09 -0.03 -0.12 -0.04 7.38 7.10 2nrqA1 PHE 29 HZ -0.02 -0.04 -0.12 -0.04 7.32 7.10 2nrqA1 SER 30 H 0.03 0.77 -0.39 -0.55 8.46 8.32 2nrqA1 SER 30 HA 0.08 -0.17 0.54 -0.75 4.49 4.19 2nrqA1 SER 30 HB2 0.04 0.12 0.23 -0.04 3.95 4.30 2nrqA1 SER 30 HB3 0.01 0.38 0.31 -0.04 3.93 4.60 2nrqA1 PRO 31 HA 0.05 0.08 0.39 -0.51 4.44 4.46 2nrqA1 PRO 31 HB2 0.03 0.00 0.11 -0.04 2.28 2.39 2nrqA1 PRO 31 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2nrqA1 PRO 31 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2nrqA1 PRO 31 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 2nrqA1 PRO 31 HD2 0.02 0.08 0.34 -0.04 3.68 4.08 2nrqA1 PRO 31 HD3 0.00 0.14 0.04 -0.04 3.65 3.79 2nrqA1 LEU 32 H 0.10 0.33 -0.06 -0.55 8.37 8.20 2nrqA1 LEU 32 HA 0.12 0.02 0.40 -0.75 4.35 4.14 2nrqA1 LEU 32 HB2 0.12 0.03 0.06 -0.04 1.64 1.81 2nrqA1 LEU 32 HB3 0.23 0.16 0.10 -0.04 1.64 2.08 2nrqA1 LEU 32 HG 0.40 -0.06 -0.26 -0.04 1.64 1.68 2nrqA1 LEU 32 HD13 0.12 -0.02 0.01 -0.04 0.93 1.00 2nrqA1 LEU 32 HD23 0.05 0.05 -0.19 -0.04 0.89 0.76 2nrqA1 ILE 33 H 0.23 0.65 -0.08 -0.55 8.25 8.51 2nrqA1 ILE 33 HA 0.11 -0.01 0.25 -0.75 4.18 3.78 2nrqA1 ILE 33 HB 0.24 0.07 -0.04 -0.04 1.89 2.12 2nrqA1 ILE 33 HG12 -0.26 -0.00 -0.06 -0.04 1.49 1.13 2nrqA1 ILE 33 HG13 -0.32 -0.06 -0.03 -0.04 1.21 0.76 2nrqA1 ILE 33 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.62 2nrqA1 ILE 33 HD13 -0.91 -0.00 -0.20 -0.04 0.88 -0.28 2nrqA1 SER 34 H 0.07 0.38 -0.79 -0.55 8.46 7.58 2nrqA1 SER 34 HA 0.03 0.05 0.46 -0.75 4.49 4.29 2nrqA1 SER 34 HB2 0.04 -0.06 0.09 -0.04 3.95 3.97 2nrqA1 SER 34 HB3 0.04 0.12 0.08 -0.04 3.93 4.12 2nrqA1 ASN 35 H 0.04 0.64 -0.11 -0.55 8.53 8.56 2nrqA1 ASN 35 HA 0.00 0.11 0.64 -0.75 4.76 4.75 2nrqA1 ASN 35 HB2 0.06 0.03 0.05 -0.04 2.88 2.98 2nrqA1 ASN 35 HB3 0.02 -0.11 0.14 -0.04 2.79 2.81 2nrqA1 ASN 35 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 2nrqA1 ASN 35 HD22 0.06 -0.08 0.02 -0.04 7.74 7.70 2nrqA1 SER 36 H -0.10 0.26 -0.44 -0.55 8.46 7.63 2nrqA1 SER 36 HA -0.22 0.04 0.77 -0.75 4.49 4.33 2nrqA1 SER 36 HB2 -0.80 0.42 0.11 -0.04 3.95 3.64 2nrqA1 SER 36 HB3 -1.00 -0.12 -0.02 -0.04 3.93 2.75 2nrqA1 LYS 37 H -0.21 0.30 0.27 -0.55 8.42 8.23 2nrqA1 LYS 37 HA -0.09 0.13 0.71 -0.75 4.32 4.31 2nrqA1 LYS 37 HB2 -0.09 0.01 0.11 -0.04 1.87 1.85 2nrqA1 LYS 37 HB3 -0.13 -0.10 0.21 -0.04 1.79 1.73 2nrqA1 LYS 37 HG2 -0.11 0.07 -0.27 -0.04 1.46 1.12 2nrqA1 LYS 37 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 2nrqA1 LYS 37 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.57 2nrqA1 LYS 37 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 2nrqA1 LYS 37 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 2nrqA1 LYS 37 HE3 -0.07 0.01 -0.08 -0.04 2.99 2.81 2nrqA1 LYS 38 H -0.11 0.19 0.22 -0.55 8.42 8.17 2nrqA1 LYS 38 HA -0.46 0.30 0.97 -0.75 4.32 4.39 2nrqA1 LYS 38 HB2 -0.13 0.05 0.04 -0.04 1.87 1.79 2nrqA1 LYS 38 HB3 -0.11 -0.03 0.14 -0.04 1.79 1.75 2nrqA1 LYS 38 HG2 -0.22 -0.07 -0.29 -0.04 1.46 0.84 2nrqA1 LYS 38 HG3 -0.71 0.07 0.05 -0.04 1.46 0.82 2nrqA1 LYS 38 HD2 0.10 0.03 -0.04 -0.04 1.69 1.74 2nrqA1 LYS 38 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2nrqA1 LYS 38 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.79 2nrqA1 LYS 38 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2nrqA1 ASN 39 H -0.38 0.68 0.40 -0.55 8.53 8.69 2nrqA1 ASN 39 HA -0.12 0.15 0.90 -0.75 4.76 4.94 2nrqA1 ASN 39 HB2 -0.15 -0.06 0.03 -0.04 2.88 2.66 2nrqA1 ASN 39 HB3 -0.09 0.00 -0.07 -0.04 2.79 2.59 2nrqA1 ASN 39 HD21 -0.10 -0.02 -0.28 -0.04 7.03 6.59 2nrqA1 ASN 39 HD22 -0.16 0.04 -0.39 -0.04 7.74 7.19 2nrqA1 VAL 40 H -0.07 0.30 0.20 -0.55 8.24 8.12 2nrqA1 VAL 40 HA -0.03 0.33 1.02 -0.75 4.13 4.70 2nrqA1 VAL 40 HB -0.02 -0.02 0.09 -0.04 2.12 2.12 2nrqA1 VAL 40 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2nrqA1 VAL 40 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 2nrqA1 THR 41 H -0.02 0.56 0.37 -0.55 8.28 8.64 2nrqA1 THR 41 HA -0.03 0.17 0.87 -0.75 4.39 4.64 2nrqA1 THR 41 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 2nrqA1 THR 41 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.07 2nrqA1 THR 42 H -0.04 0.24 0.18 -0.55 8.28 8.12 2nrqA1 THR 42 HA -0.03 0.28 1.29 -0.75 4.39 5.17 2nrqA1 THR 42 HB -0.05 0.08 0.05 -0.04 4.32 4.35 2nrqA1 THR 42 HG23 -0.08 -0.01 -0.13 -0.04 1.22 0.95 2nrqA1 ALA 43 H -0.03 0.47 0.31 -0.55 8.40 8.61 2nrqA1 ALA 43 HA -0.05 0.19 0.89 -0.75 4.34 4.61 2nrqA1 ALA 43 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.36 2nrqA1 GLN 44 H -0.08 0.33 0.25 -0.55 8.47 8.42 2nrqA1 GLN 44 HA -0.05 0.30 0.60 -0.75 4.36 4.46 2nrqA1 GLN 44 HB2 -0.06 -0.19 -0.12 -0.04 2.15 1.74 2nrqA1 GLN 44 HB3 -0.05 0.11 -0.21 -0.04 2.02 1.83 2nrqA1 GLN 44 HG2 -0.08 -0.05 -0.20 -0.04 2.40 2.03 2nrqA1 GLN 44 HG3 -0.13 0.15 -0.23 -0.04 2.39 2.14 2nrqA1 GLN 44 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2nrqA1 GLN 44 HE22 -0.06 0.01 -0.09 -0.04 7.69 7.51 2nrqA1 GLY 45 H -0.05 0.13 0.16 -0.55 8.43 8.12 2nrqA1 GLY 45 HA2 -0.17 0.23 0.72 -0.51 4.01 4.28 2nrqA1 GLY 45 HA3 -0.06 -0.02 0.42 -0.51 4.01 3.84 2nrqA1 HIS 46 H -0.16 0.17 0.16 -0.55 8.41 8.03 2nrqA1 HIS 46 HA -0.25 0.23 0.68 -0.75 4.63 4.54 2nrqA1 HIS 46 HB2 -1.18 0.00 0.08 -0.04 3.26 2.12 2nrqA1 HIS 46 HB3 -0.46 0.05 0.16 -0.04 3.20 2.90 2nrqA1 HIS 46 HD2 -0.12 0.02 0.02 -0.04 6.97 6.85 2nrqA1 HIS 46 HE1 -0.07 0.02 0.01 -0.04 7.75 7.67 2nrqA1 TYR 47 H -0.13 -0.04 -0.27 -0.55 8.29 7.29 2nrqA1 TYR 47 HA 0.03 0.32 0.95 -0.75 4.56 5.11 2nrqA1 TYR 47 HB2 0.03 -0.03 0.09 -0.04 3.06 3.10 2nrqA1 TYR 47 HB3 0.02 0.07 0.12 -0.04 2.98 3.16 2nrqA1 TYR 47 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 2nrqA1 TYR 47 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2nrqA1 GLY 48 H -0.00 0.23 -0.30 -0.55 8.43 7.81 2nrqA1 GLY 48 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 2nrqA1 GLY 48 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 2nrqA1 ASN 49 H 0.01 -0.05 -0.26 -0.55 8.53 7.68 2nrqA1 ASN 49 HA 0.04 0.22 0.82 -0.75 4.76 5.09 2nrqA1 ASN 49 HB2 0.03 -0.00 0.11 -0.04 2.88 2.98 2nrqA1 ASN 49 HB3 0.06 0.10 0.03 -0.04 2.79 2.94 2nrqA1 ASN 49 HD21 0.19 -0.06 0.01 -0.04 7.03 7.13 2nrqA1 ASN 49 HD22 0.10 0.10 -0.00 -0.04 7.74 7.89 2nrqA1 LYS 50 H 0.01 0.22 0.04 -0.55 8.42 8.14 2nrqA1 LYS 50 HA -0.02 0.27 1.02 -0.75 4.32 4.84 2nrqA1 LYS 50 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2nrqA1 LYS 50 HB3 -0.03 0.04 -0.10 -0.04 1.79 1.66 2nrqA1 LYS 50 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 2nrqA1 LYS 50 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 2nrqA1 LYS 50 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.52 2nrqA1 LYS 50 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.43 2nrqA1 LYS 50 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2nrqA1 LYS 50 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 2nrqA1 ILE 51 H -0.04 0.59 0.33 -0.55 8.25 8.59 2nrqA1 ILE 51 HA -0.08 0.19 0.94 -0.75 4.18 4.47 2nrqA1 ILE 51 HB -0.08 -0.02 -0.08 -0.04 1.89 1.68 2nrqA1 ILE 51 HG12 -0.23 -0.02 -0.09 -0.04 1.49 1.12 2nrqA1 ILE 51 HG13 -0.04 0.07 -0.10 -0.04 1.21 1.11 2nrqA1 ILE 51 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2nrqA1 ILE 51 HD13 -0.47 0.03 -0.17 -0.04 0.88 0.23 2nrqA1 ILE 52 H -0.03 0.57 0.36 -0.55 8.25 8.59 2nrqA1 ILE 52 HA -0.01 0.28 1.25 -0.75 4.18 4.94 2nrqA1 ILE 52 HB 0.05 -0.06 0.17 -0.04 1.89 2.01 2nrqA1 ILE 52 HG12 -0.11 0.04 -0.07 -0.04 1.49 1.31 2nrqA1 ILE 52 HG13 -0.06 -0.01 -0.30 -0.04 1.21 0.79 2nrqA1 ILE 52 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 2nrqA1 ILE 52 HD13 -0.32 -0.01 -0.09 -0.04 0.88 0.41 2nrqA1 ILE 53 H 0.03 0.85 0.40 -0.55 8.25 8.98 2nrqA1 ILE 53 HA 0.09 0.29 1.17 -0.75 4.18 4.98 2nrqA1 ILE 53 HB 0.04 -0.08 0.13 -0.04 1.89 1.95 2nrqA1 ILE 53 HG12 0.32 0.01 -0.27 -0.04 1.49 1.50 2nrqA1 ILE 53 HG13 0.08 0.01 -0.16 -0.04 1.21 1.11 2nrqA1 ILE 53 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2nrqA1 ILE 53 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.90 2nrqA1 LEU 54 H -0.01 0.66 0.37 -0.55 8.37 8.84 2nrqA1 LEU 54 HA -0.05 0.30 1.10 -0.75 4.35 4.94 2nrqA1 LEU 54 HB2 0.12 -0.06 0.01 -0.04 1.64 1.67 2nrqA1 LEU 54 HB3 0.04 -0.02 0.15 -0.04 1.64 1.77 2nrqA1 LEU 54 HG 0.04 0.02 -0.31 -0.04 1.64 1.35 2nrqA1 LEU 54 HD13 -0.13 0.04 0.01 -0.04 0.93 0.81 2nrqA1 LEU 54 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.82 2nrqA1 GLU 55 H -0.25 0.77 0.45 -0.55 8.60 9.04 2nrqA1 GLU 55 HA -0.10 0.38 1.06 -0.75 4.29 4.88 2nrqA1 GLU 55 HB2 -0.15 -0.08 0.03 -0.04 2.09 1.85 2nrqA1 GLU 55 HB3 -0.12 0.03 0.07 -0.04 1.99 1.93 2nrqA1 GLU 55 HG2 -0.09 0.05 -0.01 -0.04 2.34 2.25 2nrqA1 GLU 55 HG3 -0.09 -0.12 -0.69 -0.04 2.34 1.39 2nrqA1 TYR 56 H -0.03 0.48 0.37 -0.55 8.29 8.55 2nrqA1 TYR 56 HA -0.23 0.31 0.87 -0.75 4.56 4.76 2nrqA1 TYR 56 HB2 -0.23 -0.10 0.09 -0.04 3.06 2.77 2nrqA1 TYR 56 HB3 -0.52 0.05 -0.08 -0.04 2.98 2.38 2nrqA1 TYR 56 HD2 -0.15 0.02 -0.21 -0.04 7.15 6.77 2nrqA1 TYR 56 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.62 2nrqA1 ARG 57 H -0.24 0.58 0.30 -0.55 8.46 8.55 2nrqA1 ARG 57 HA -0.14 0.27 1.15 -0.75 4.34 4.87 2nrqA1 ARG 57 HB2 -0.12 0.02 0.06 -0.04 1.90 1.81 2nrqA1 ARG 57 HB3 -0.14 -0.10 0.09 -0.04 1.80 1.61 2nrqA1 ARG 57 HG2 -0.07 0.10 0.15 -0.04 1.67 1.81 2nrqA1 ARG 57 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 2nrqA1 PHE 58 H 0.01 0.68 0.38 -0.55 8.34 8.87 2nrqA1 PHE 58 HA -0.09 0.10 0.84 -0.75 4.62 4.71 2nrqA1 PHE 58 HB2 -0.21 -0.04 0.13 -0.04 3.15 2.99 2nrqA1 PHE 58 HB3 -0.09 -0.01 -0.26 -0.04 3.06 2.66 2nrqA1 PHE 58 HD2 -0.36 0.02 -0.26 -0.04 7.28 6.64 2nrqA1 PHE 58 HE2 -0.56 -0.01 -0.30 -0.04 7.38 6.46 2nrqA1 PHE 58 HZ -0.38 0.01 -0.13 -0.04 7.32 6.78 2nrqA1 ASP 59 H 0.05 0.15 0.10 -0.55 8.40 8.15 2nrqA1 ASP 59 HA 0.01 0.20 0.60 -0.75 4.63 4.68 2nrqA1 ASP 59 HB2 0.01 -0.03 0.17 -0.04 2.71 2.81 2nrqA1 ASP 59 HB3 -0.00 0.11 0.11 -0.04 2.70 2.88 2nrqA1 ARG 60 H 0.01 0.22 0.14 -0.55 8.46 8.28 2nrqA1 ARG 60 HA 0.01 0.12 0.18 -0.75 4.34 3.90 2nrqA1 ARG 60 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 2nrqA1 ARG 60 HB3 0.01 0.18 0.15 -0.04 1.80 2.09 2nrqA1 ARG 60 HG2 0.01 -0.10 0.16 -0.04 1.67 1.70 2nrqA1 ARG 60 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 2nrqA1 ARG 60 HD2 0.01 0.06 0.08 -0.04 3.22 3.32 2nrqA1 ARG 60 HD3 0.01 -0.00 0.05 -0.04 3.22 3.23 2nrqA1 LYS 61 H 0.03 0.08 -0.18 -0.55 8.42 7.80 2nrqA1 LYS 61 HA 0.03 0.08 0.32 -0.75 4.32 4.00 2nrqA1 LYS 61 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 2nrqA1 LYS 61 HB3 0.03 0.06 0.02 -0.04 1.79 1.87 2nrqA1 LYS 61 HG2 0.02 -0.08 0.06 -0.04 1.46 1.43 2nrqA1 LYS 61 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2nrqA1 LYS 61 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 2nrqA1 LYS 61 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.60 2nrqA1 LYS 61 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2nrqA1 LYS 61 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2nrqA1 SER 62 H 0.08 0.15 -0.36 -0.55 8.46 7.79 2nrqA1 SER 62 HA 0.09 0.17 0.79 -0.75 4.49 4.78 2nrqA1 SER 62 HB2 0.27 -0.07 0.00 -0.04 3.95 4.11 2nrqA1 SER 62 HB3 0.31 0.01 0.02 -0.04 3.93 4.23 2nrqA1 GLY 63 H 0.06 0.41 -0.27 -0.55 8.43 8.09 2nrqA1 GLY 63 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 2nrqA1 GLY 63 HA3 0.01 0.09 0.18 -0.51 4.01 3.78 2nrqA1 GLU 64 H 0.04 0.35 -0.03 -0.55 8.60 8.42 2nrqA1 GLU 64 HA 0.12 0.05 0.39 -0.75 4.29 4.09 2nrqA1 GLN 65 H 0.05 0.16 -0.43 -0.55 8.47 7.71 2nrqA1 GLN 65 HA 0.02 0.03 0.34 -0.75 4.36 3.99 2nrqA1 GLN 65 HB2 0.05 0.07 0.05 -0.04 2.15 2.29 2nrqA1 GLN 65 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 2nrqA1 GLN 65 HG2 0.04 0.13 0.10 -0.04 2.40 2.63 2nrqA1 GLN 65 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 2nrqA1 GLN 65 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2nrqA1 GLN 65 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 2nrqA1 PHE 66 H 0.05 0.48 -0.40 -0.55 8.34 7.92 2nrqA1 PHE 66 HA -0.23 0.05 0.48 -0.75 4.62 4.17 2nrqA1 PHE 66 HB2 -1.10 0.01 0.02 -0.04 3.15 2.04 2nrqA1 PHE 66 HB3 -0.43 0.13 0.13 -0.04 3.06 2.86 2nrqA1 PHE 66 HD2 -0.50 0.01 -0.10 -0.04 7.28 6.65 2nrqA1 PHE 66 HE2 -1.04 -0.00 -0.15 -0.04 7.38 6.15 2nrqA1 PHE 66 HZ -0.42 -0.00 -0.14 -0.04 7.32 6.72 2nrqA1 PHE 67 H 0.14 0.47 -0.01 -0.55 8.34 8.38 2nrqA1 PHE 67 HA -0.24 0.02 0.40 -0.75 4.62 4.05 2nrqA1 PHE 67 HB2 -0.05 0.01 0.11 -0.04 3.15 3.17 2nrqA1 PHE 67 HB3 -0.01 0.11 0.17 -0.04 3.06 3.28 2nrqA1 PHE 67 HD2 0.08 -0.01 0.03 -0.04 7.28 7.34 2nrqA1 PHE 67 HE2 0.18 -0.00 -0.04 -0.04 7.38 7.47 2nrqA1 PHE 67 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36 2nrqA1 LYS 68 H 0.02 0.65 -0.11 -0.55 8.42 8.42 2nrqA1 LYS 68 HA -0.25 -0.01 0.32 -0.75 4.32 3.63 2nrqA1 LYS 68 HB2 -0.04 0.16 0.10 -0.04 1.87 2.05 2nrqA1 LYS 68 HB3 -0.05 0.11 0.06 -0.04 1.79 1.87 2nrqA1 LYS 68 HG2 -0.06 0.01 -0.06 -0.04 1.46 1.31 2nrqA1 LYS 68 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 2nrqA1 LYS 68 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 2nrqA1 LYS 68 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2nrqA1 LYS 68 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.80 2nrqA1 LYS 68 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.96 2nrqA1 ILE 69 H -0.08 0.50 -0.25 -0.55 8.25 7.87 2nrqA1 ILE 69 HA -0.09 0.01 0.36 -0.75 4.18 3.71 2nrqA1 ILE 69 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 2nrqA1 ILE 69 HG12 0.06 -0.02 -0.02 -0.04 1.49 1.48 2nrqA1 ILE 69 HG13 -0.05 -0.00 -0.38 -0.04 1.21 0.74 2nrqA1 ILE 69 HG23 -0.02 0.27 0.24 -0.04 0.93 1.38 2nrqA1 ILE 69 HD13 -0.20 0.01 0.04 -0.04 0.88 0.69 2nrqA1 ILE 70 H -0.17 0.46 -0.34 -0.55 8.25 7.66 2nrqA1 ILE 70 HA -0.05 0.02 0.44 -0.75 4.18 3.84 2nrqA1 ILE 70 HB 0.03 0.18 0.18 -0.04 1.89 2.24 2nrqA1 ILE 70 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.32 2nrqA1 ILE 70 HG13 -0.63 0.26 0.04 -0.04 1.21 0.84 2nrqA1 ILE 70 HG23 0.11 -0.03 -0.13 -0.04 0.93 0.84 2nrqA1 ILE 70 HD13 -0.35 -0.04 -0.08 -0.04 0.88 0.36 2nrqA1 LEU 71 H -0.15 0.58 -0.06 -0.55 8.37 8.19 2nrqA1 LEU 71 HA -0.06 -0.01 0.45 -0.75 4.35 3.97 2nrqA1 LEU 71 HB2 -0.26 0.17 0.17 -0.04 1.64 1.69 2nrqA1 LEU 71 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.38 2nrqA1 LEU 71 HG -0.71 0.10 -0.02 -0.04 1.64 0.97 2nrqA1 LEU 71 HD13 -0.76 -0.03 -0.08 -0.04 0.93 0.02 2nrqA1 LEU 71 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.73 2nrqA1 GLU 72 H -0.11 0.39 -0.26 -0.55 8.60 8.08 2nrqA1 GLU 72 HA -0.07 0.08 0.57 -0.75 4.29 4.11 2nrqA1 GLU 72 HB2 -0.10 0.06 0.03 -0.04 2.09 2.04 2nrqA1 GLU 72 HB3 -0.08 -0.07 0.12 -0.04 1.99 1.93 2nrqA1 GLU 72 HG2 -0.08 -0.07 -0.05 -0.04 2.34 2.10 2nrqA1 GLU 72 HG3 -0.11 0.51 0.08 -0.04 2.34 2.78 2nrqA1 LYS 73 H -0.07 0.17 -0.54 -0.55 8.42 7.44 2nrqA1 LYS 73 HA -0.08 0.16 0.96 -0.75 4.32 4.61 2nrqA1 LYS 73 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 2nrqA1 LYS 73 HB3 0.00 -0.11 0.04 -0.04 1.79 1.68 2nrqA1 LYS 73 HG2 -0.21 -0.05 -0.24 -0.04 1.46 0.91 2nrqA1 LYS 73 HG3 -0.34 0.05 0.00 -0.04 1.46 1.13 2nrqA1 LYS 73 HD2 -0.98 -0.06 0.04 -0.04 1.69 0.65 2nrqA1 LYS 73 HD3 -0.35 -0.02 0.05 -0.04 1.68 1.32 2nrqA1 LYS 73 HE2 -0.37 -0.06 0.02 -0.04 2.99 2.54 2nrqA1 LYS 73 HE3 -0.77 0.12 0.07 -0.04 2.99 2.37 2nrqA1 ILE 74 H -0.02 0.47 0.12 -0.55 8.25 8.28 2nrqA1 ILE 74 HA 0.02 -0.06 0.54 -0.75 4.18 3.92 2nrqA1 ILE 74 HB 0.06 0.04 0.11 -0.04 1.89 2.06 2nrqA1 ILE 74 HG12 0.07 0.14 -0.03 -0.04 1.49 1.62 2nrqA1 ILE 74 HG13 0.11 0.03 0.10 -0.04 1.21 1.41 2nrqA1 ILE 74 HG23 0.04 0.01 -0.06 -0.04 0.93 0.87 2nrqA1 ILE 74 HD13 0.22 -0.04 -0.20 -0.04 0.88 0.82 2nrqA1 GLU 75 H 0.02 0.08 0.23 -0.55 8.60 8.38 2nrqA1 GLU 75 HA -0.00 0.18 0.56 -0.75 4.29 4.27 2nrqA1 GLU 75 HB2 -0.00 -0.11 0.12 -0.04 2.09 2.06 2nrqA1 GLU 75 HB3 -0.00 0.12 0.16 -0.04 1.99 2.23 2nrqA1 GLU 75 HG2 0.00 0.10 0.23 -0.04 2.34 2.64 2nrqA1 GLU 75 HG3 0.00 -0.30 0.10 -0.04 2.34 2.09 2nrqA1 THR 76 H -0.00 0.19 0.16 -0.55 8.28 8.08 2nrqA1 THR 76 HA 0.01 0.12 0.33 -0.75 4.39 4.08 2nrqA1 THR 76 HB 0.00 -0.00 -0.04 -0.04 4.32 4.24 2nrqA1 THR 76 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2nrqA1 SER 77 H 0.00 0.02 -0.23 -0.55 8.46 7.71 2nrqA1 SER 77 HA 0.01 0.09 0.38 -0.75 4.49 4.21 2nrqA1 SER 77 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2nrqA1 SER 77 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.88 2nrqA1 GLU 78 H 0.01 0.04 -0.10 -0.55 8.60 8.00 2nrqA1 GLU 78 HA 0.03 0.03 0.35 -0.75 4.29 3.95 2nrqA1 GLU 78 HB2 0.07 0.11 0.07 -0.04 2.09 2.30 2nrqA1 GLU 78 HB3 0.08 -0.11 0.06 -0.04 1.99 1.98 2nrqA1 GLU 78 HG2 -0.00 -0.10 0.13 -0.04 2.34 2.32 2nrqA1 GLU 78 HG3 0.01 0.24 0.23 -0.04 2.34 2.78 2nrqA1 LEU 79 H 0.04 0.36 -0.43 -0.55 8.37 7.79 2nrqA1 LEU 79 HA 0.08 -0.03 0.24 -0.75 4.35 3.89 2nrqA1 LEU 79 HB2 0.04 0.07 -0.05 -0.04 1.64 1.66 2nrqA1 LEU 79 HB3 0.03 0.19 0.13 -0.04 1.64 1.95 2nrqA1 LEU 79 HG 0.03 -0.06 0.10 -0.04 1.64 1.66 2nrqA1 LEU 79 HD13 0.07 -0.03 0.06 -0.04 0.93 0.99 2nrqA1 LEU 79 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2nrqA1 LEU 81 HA 0.03 -0.10 0.26 -0.75 4.35 3.79 2nrqA1 LEU 81 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 2nrqA1 LEU 81 HB3 0.05 0.21 0.01 -0.04 1.64 1.87 2nrqA1 LEU 81 HG 0.06 0.00 -0.09 -0.04 1.64 1.57 2nrqA1 LEU 81 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 2nrqA1 LEU 81 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 2nrqA1 ILE 82 H 0.07 0.46 -1.65 -0.55 8.25 6.58 2nrqA1 ILE 82 HA 0.19 0.03 0.50 -0.75 4.18 4.14 2nrqA1 ILE 82 HB 0.10 0.22 0.29 -0.04 1.89 2.46 2nrqA1 ILE 82 HG12 0.07 -0.08 -0.01 -0.04 1.49 1.43 2nrqA1 ILE 82 HG13 0.09 0.31 -0.00 -0.04 1.21 1.56 2nrqA1 ILE 82 HG23 0.16 -0.04 -0.14 -0.04 0.93 0.88 2nrqA1 ILE 82 HD13 0.16 -0.04 -0.05 -0.04 0.88 0.90 2nrqA1 LEU 83 H 0.06 0.54 0.23 -0.55 8.37 8.66 2nrqA1 LEU 83 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 2nrqA1 LEU 83 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 2nrqA1 LEU 83 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 2nrqA1 LEU 83 HG 0.00 0.04 -0.32 -0.04 1.64 1.33 2nrqA1 LEU 83 HD13 0.01 -0.01 0.00 -0.04 0.93 0.88 2nrqA1 LEU 83 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2nrqA1 THR 84 H 0.02 0.17 -0.43 -0.55 8.28 7.49 2nrqA1 THR 84 HA -0.01 -0.04 0.26 -0.75 4.39 3.86 2nrqA1 THR 84 HB 0.01 0.08 -0.05 -0.04 4.32 4.32 2nrqA1 THR 84 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 2nrqA1 THR 85 H -0.02 0.62 -1.08 -0.55 8.28 7.25 2nrqA1 THR 85 HA -0.11 0.11 0.82 -0.75 4.39 4.45 2nrqA1 THR 85 HB -0.30 0.12 0.18 -0.04 4.32 4.28 2nrqA1 THR 85 HG23 -0.74 -0.05 0.13 -0.04 1.22 0.51 2nrqA1 SER 88 HA -0.05 -0.05 0.38 -0.75 4.49 4.02 2nrqA1 SER 88 HB2 -0.05 -0.07 0.18 -0.04 3.95 3.98 2nrqA1 SER 88 HB3 -0.11 0.01 0.20 -0.04 3.93 3.99 2nrqA1 HIS 89 H -0.10 0.41 -0.49 -0.55 8.41 7.68 2nrqA1 HIS 89 HA 0.03 0.13 0.78 -0.75 4.63 4.81 2nrqA1 HIS 89 HB2 0.04 -0.01 0.01 -0.04 3.26 3.26 2nrqA1 HIS 89 HB3 0.06 0.13 0.25 -0.04 3.20 3.59 2nrqA1 HIS 89 HD2 -0.00 0.05 -0.22 -0.04 6.97 6.75 2nrqA1 HIS 89 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.73 2nrqA1 ILE 90 H 0.06 0.22 -0.24 -0.55 8.25 7.74 2nrqA1 ILE 90 HA 0.20 0.28 1.11 -0.75 4.18 5.02 2nrqA1 ILE 90 HB 0.04 0.03 0.07 -0.04 1.89 1.99 2nrqA1 ILE 90 HG12 0.12 0.04 -0.15 -0.04 1.49 1.45 2nrqA1 ILE 90 HG13 0.09 -0.05 -0.35 -0.04 1.21 0.86 2nrqA1 ILE 90 HG23 0.07 -0.03 -0.25 -0.04 0.93 0.68 2nrqA1 ILE 90 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2nrqA1 ASP 91 H 0.20 0.57 0.08 -0.55 8.40 8.70 2nrqA1 ASP 91 HA 0.04 0.10 0.70 -0.75 4.63 4.71 2nrqA1 ASP 91 HB2 -0.04 0.07 -0.01 -0.04 2.71 2.69 2nrqA1 ASP 91 HB3 0.07 0.02 -0.02 -0.04 2.70 2.73 2nrqA1 GLY 92 H 0.05 0.18 0.09 -0.55 8.43 8.21 2nrqA1 GLY 92 HA2 0.05 0.05 0.36 -0.51 4.01 3.95 2nrqA1 GLY 92 HA3 0.07 0.05 0.63 -0.51 4.01 4.25 2nrqA1 SER 93 H 0.07 0.15 0.24 -0.55 8.46 8.38 2nrqA1 SER 93 HA 0.09 0.20 0.93 -0.75 4.49 4.96 2nrqA1 SER 93 HB2 0.06 -0.04 0.02 -0.04 3.95 3.96 2nrqA1 SER 93 HB3 0.07 0.07 0.16 -0.04 3.93 4.19 2nrqA1 LYS 94 H 0.11 0.34 0.02 -0.55 8.42 8.34 2nrqA1 LYS 94 HA 0.02 0.30 1.31 -0.75 4.32 5.19 2nrqA1 LYS 94 HB2 -0.25 0.06 -0.09 -0.04 1.87 1.54 2nrqA1 LYS 94 HB3 -0.07 -0.09 -0.02 -0.04 1.79 1.57 2nrqA1 LYS 94 HG2 0.11 -0.07 0.21 -0.04 1.46 1.66 2nrqA1 LYS 94 HG3 0.31 0.02 0.07 -0.04 1.46 1.82 2nrqA1 LYS 94 HD2 0.21 -0.01 -0.03 -0.04 1.69 1.81 2nrqA1 LYS 94 HD3 -0.15 0.01 -0.10 -0.04 1.68 1.40 2nrqA1 LYS 94 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.83 2nrqA1 LYS 94 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 2nrqA1 LEU 95 H -0.02 0.60 0.39 -0.55 8.37 8.80 2nrqA1 LEU 95 HA 0.18 0.28 0.92 -0.75 4.35 4.97 2nrqA1 LEU 95 HB2 0.20 -0.05 0.02 -0.04 1.64 1.77 2nrqA1 LEU 95 HB3 0.08 -0.09 0.20 -0.04 1.64 1.78 2nrqA1 LEU 95 HG 0.07 0.03 -0.32 -0.04 1.64 1.38 2nrqA1 LEU 95 HD13 0.15 0.06 -0.11 -0.04 0.93 0.99 2nrqA1 LEU 95 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2nrqA1 TYR 96 H 0.34 0.91 0.35 -0.55 8.29 9.34 2nrqA1 TYR 96 HA -0.01 0.13 0.93 -0.75 4.56 4.85 2nrqA1 TYR 96 HB2 0.01 0.05 0.15 -0.04 3.06 3.23 2nrqA1 TYR 96 HB3 -0.03 -0.05 -0.07 -0.04 2.98 2.79 2nrqA1 TYR 96 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 2nrqA1 TYR 96 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 2nrqA1 LEU 97 H -0.03 0.76 0.29 -0.55 8.37 8.85 2nrqA1 LEU 97 HA -0.31 0.18 0.97 -0.75 4.35 4.44 2nrqA1 LEU 97 HB2 -0.02 -0.03 0.24 -0.04 1.64 1.78 2nrqA1 LEU 97 HB3 -0.47 -0.01 0.00 -0.04 1.64 1.12 2nrqA1 LEU 97 HG 0.00 0.07 -0.09 -0.04 1.64 1.58 2nrqA1 LEU 97 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 2nrqA1 LEU 97 HD23 0.00 0.03 -0.22 -0.04 0.89 0.66 2nrqA1 ARG 98 H -0.34 0.26 0.09 -0.55 8.46 7.91 2nrqA1 ARG 98 HA -0.10 0.12 0.85 -0.75 4.34 4.47 2nrqA1 ARG 98 HB2 -0.05 -0.01 -0.18 -0.04 1.90 1.62 2nrqA1 ARG 98 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.66 2nrqA1 ARG 98 HG2 -0.23 -0.05 0.23 -0.04 1.67 1.58 2nrqA1 ARG 98 HG3 -0.07 0.09 0.13 -0.04 1.67 1.77 2nrqA1 ARG 98 HD2 -0.05 -0.08 -0.20 -0.04 3.22 2.85 2nrqA1 ARG 98 HD3 -0.07 0.04 0.02 -0.04 3.22 3.16 2nrqA1 PHE 99 H 0.09 0.68 0.21 -0.55 8.34 8.76 2nrqA1 PHE 99 HA 0.01 0.18 0.67 -0.75 4.62 4.73 2nrqA1 PHE 99 HB2 0.03 0.09 0.06 -0.04 3.15 3.29 2nrqA1 PHE 99 HB3 -0.01 -0.05 -0.02 -0.04 3.06 2.93 2nrqA1 PHE 99 HD2 0.03 0.00 -0.20 -0.04 7.28 7.07 2nrqA1 PHE 99 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 2nrqA1 PHE 99 HZ 0.05 0.03 -0.11 -0.04 7.32 7.26 2nrqA1 ASP 100 H 0.22 0.44 0.20 -0.55 8.40 8.71 2nrqA1 ASP 100 HA 0.12 0.08 0.58 -0.75 4.63 4.65 2nrqA1 ASP 100 HB2 0.21 0.31 0.11 -0.04 2.71 3.29 2nrqA1 ASP 100 HB3 0.32 -0.06 0.23 -0.04 2.70 3.15 2nrqA1 LYS 101 H 0.09 0.26 0.24 -0.55 8.42 8.46 2nrqA1 LYS 101 HA 0.04 0.10 0.37 -0.75 4.32 4.09 2nrqA1 LYS 101 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 2nrqA1 LYS 101 HB3 0.04 0.00 -0.05 -0.04 1.79 1.75 2nrqA1 LYS 101 HG2 0.06 0.01 -0.07 -0.04 1.46 1.42 2nrqA1 LYS 101 HG3 0.08 -0.01 -0.07 -0.04 1.46 1.41 2nrqA1 LYS 101 HD2 0.07 -0.06 -0.06 -0.04 1.69 1.61 2nrqA1 LYS 101 HD3 0.08 0.05 -0.13 -0.04 1.68 1.64 2nrqA1 LYS 101 HE2 0.12 0.08 -0.28 -0.04 2.99 2.86 2nrqA1 LYS 101 HE3 0.10 -0.05 -0.03 -0.04 2.99 2.98 2nrqA1 GLN 102 H 0.03 0.12 -0.05 -0.55 8.47 8.02 2nrqA1 GLN 102 HA -0.03 0.07 0.36 -0.75 4.36 4.00 2nrqA1 GLN 102 HB2 -0.16 -0.03 0.08 -0.04 2.15 2.00 2nrqA1 GLN 102 HB3 -0.16 0.07 -0.00 -0.04 2.02 1.89 2nrqA1 GLN 102 HG2 -0.06 0.07 0.03 -0.04 2.40 2.40 2nrqA1 GLN 102 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.37 2nrqA1 GLN 102 HE21 0.04 0.07 0.07 -0.04 6.97 7.10 2nrqA1 GLN 102 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 2nrqA1 TYR 103 H 0.08 0.08 -0.19 -0.55 8.29 7.70 2nrqA1 TYR 103 HA 0.01 0.05 0.36 -0.75 4.56 4.22 2nrqA1 TYR 103 HB2 0.01 -0.01 0.14 -0.04 3.06 3.17 2nrqA1 TYR 103 HB3 -0.00 0.23 -0.00 -0.04 2.98 3.17 2nrqA1 TYR 103 HD2 0.02 -0.01 0.03 -0.04 7.15 7.15 2nrqA1 TYR 103 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2nrqA1 LEU 104 H 0.03 0.36 -0.27 -0.55 8.37 7.95 2nrqA1 LEU 104 HA -0.16 -0.08 0.51 -0.75 4.35 3.87 2nrqA1 LEU 104 HB2 -0.16 0.08 0.01 -0.04 1.64 1.53 2nrqA1 LEU 104 HB3 -0.14 0.01 0.04 -0.04 1.64 1.50 2nrqA1 LEU 104 HG -0.58 -0.01 -0.10 -0.04 1.64 0.90 2nrqA1 LEU 104 HD13 -1.13 -0.00 -0.28 -0.04 0.93 -0.53 2nrqA1 LEU 104 HD23 -0.35 -0.00 -0.16 -0.04 0.89 0.34 2nrqA1 ILE 105 H -0.05 0.50 0.04 -0.55 8.25 8.19 2nrqA1 ILE 105 HA -0.13 0.11 0.54 -0.75 4.18 3.96 2nrqA1 ILE 105 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 2nrqA1 ILE 105 HG12 -0.02 0.60 0.26 -0.04 1.49 2.28 2nrqA1 ILE 105 HG13 -0.02 0.05 0.04 -0.04 1.21 1.24 2nrqA1 ILE 105 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.79 2nrqA1 ILE 105 HD13 0.00 -0.07 -0.12 -0.04 0.88 0.65 2nrqA1 ALA 106 H -0.00 0.38 -0.17 -0.55 8.40 8.06 2nrqA1 ALA 106 HA 0.04 0.16 0.83 -0.75 4.34 4.61 2nrqA1 ALA 106 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 2nrqA1 GLU 107 H 0.09 0.27 -0.13 -0.55 8.60 8.29 2nrqA1 GLU 107 HA 0.13 0.18 0.75 -0.75 4.29 4.60 2nrqA1 GLU 107 HB2 0.18 0.04 0.06 -0.04 2.09 2.33 2nrqA1 GLU 107 HB3 0.12 -0.01 0.14 -0.04 1.99 2.20 2nrqA1 GLU 107 HG2 0.07 0.05 -0.04 -0.04 2.34 2.38 2nrqA1 GLU 107 HG3 0.06 -0.10 -0.61 -0.04 2.34 1.64 2nrqA1 HIS 108 H 0.16 0.27 -0.02 -0.55 8.41 8.28 2nrqA1 HIS 108 HA -0.02 0.10 0.43 -0.75 4.63 4.38 2nrqA1 HIS 108 HB2 0.09 0.09 -0.13 -0.04 3.26 3.27 2nrqA1 HIS 108 HB3 0.26 -0.01 0.23 -0.04 3.20 3.63 2nrqA1 HIS 108 HD2 0.10 0.01 0.01 -0.04 6.97 7.05 2nrqA1 HIS 108 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 2nrqA1 ARG 109 H 0.02 0.27 -0.25 -0.55 8.46 7.95 2nrqA1 ARG 109 HA 0.05 0.23 0.95 -0.75 4.34 4.82 2nrqA1 ARG 109 HB2 0.09 0.23 -0.23 -0.04 1.90 1.95 2nrqA1 ARG 109 HB3 0.08 -0.13 -0.09 -0.04 1.80 1.61 2nrqA1 ARG 109 HG2 -0.05 -0.08 -0.21 -0.04 1.67 1.29 2nrqA1 ARG 109 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 2nrqA1 ARG 109 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2nrqA1 ARG 109 HD3 0.04 0.11 -0.02 -0.04 3.22 3.32 2nrqA1 LEU 110 H -0.04 0.28 0.05 -0.55 8.37 8.10 2nrqA1 LEU 110 HA -0.16 0.03 0.54 -0.75 4.35 4.01 2nrqA1 LEU 110 HB2 -0.09 0.01 0.14 -0.04 1.64 1.66 2nrqA1 LEU 110 HB3 -0.30 -0.01 -0.05 -0.04 1.64 1.24 2nrqA1 LEU 110 HG -0.39 0.04 -0.13 -0.04 1.64 1.12 2nrqA1 LEU 110 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 2nrqA1 LEU 110 HD23 -1.34 -0.01 -0.11 -0.04 0.89 -0.60 2nrqA1 VAL 111 H 0.13 0.17 0.18 -0.55 8.24 8.16 2nrqA1 VAL 111 HA 0.00 0.16 0.95 -0.75 4.13 4.49 2nrqA1 VAL 111 HB -0.26 -0.11 0.14 -0.04 2.12 1.84 2nrqA1 VAL 111 HG13 -0.24 0.06 -0.08 -0.04 0.97 0.67 2nrqA1 VAL 111 HG23 -0.54 0.00 -0.24 -0.04 0.95 0.13 2nrqA1 LEU 112 H 0.05 0.14 0.07 -0.55 8.37 8.08 2nrqA1 LEU 112 HA -0.18 0.15 0.42 -0.75 4.35 3.99 2nrqA1 LEU 112 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2nrqA1 LEU 112 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.51 2nrqA1 LEU 112 HG -0.32 0.02 0.04 -0.04 1.64 1.35 2nrqA1 LEU 112 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.44 2nrqA1 LEU 112 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2nrqA1 LYS 113 H -0.10 0.74 0.37 -0.55 8.42 8.87 2nrqA1 LYS 113 HA 0.03 0.09 0.68 -0.75 4.32 4.36 2nrqA1 LYS 113 HB2 0.08 0.00 -0.17 -0.04 1.87 1.74 2nrqA1 LYS 113 HB3 0.04 0.02 -0.32 -0.04 1.79 1.49 2nrqA1 LYS 113 HG2 0.05 0.18 0.00 -0.04 1.46 1.65 2nrqA1 LYS 113 HG3 0.07 -0.03 0.11 -0.04 1.46 1.56 2nrqA1 LYS 113 HD2 0.10 -0.17 0.04 -0.04 1.69 1.62 2nrqA1 LYS 113 HD3 0.07 0.08 -0.06 -0.04 1.68 1.74 2nrqA1 LYS 113 HE2 0.06 -0.02 0.05 -0.04 2.99 3.05 2nrqA1 LYS 113 HE3 0.06 -0.10 0.08 -0.04 2.99 2.99 2nrqA1 GLU 114 H 0.03 0.11 0.13 -0.55 8.60 8.32 2nrqA1 GLU 114 HA 0.00 0.26 1.01 -0.75 4.29 4.81 2nrqA1 GLU 114 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2nrqA1 GLU 114 HB3 0.03 -0.02 0.01 -0.04 1.99 1.96 2nrqA1 GLU 114 HG2 0.03 -0.00 -0.19 -0.04 2.34 2.14 2nrqA1 GLU 114 HG3 0.03 0.00 -0.02 -0.04 2.34 2.31 2nrqA1 GLY 115 H 0.02 0.17 0.13 -0.55 8.43 8.21 2nrqA1 GLY 115 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2nrqA1 GLY 115 HA3 0.04 0.13 0.78 -0.51 4.01 4.46 2nrqA1 ASP 116 H 0.08 0.09 0.14 -0.55 8.40 8.17 2nrqA1 ASP 116 HA 0.11 0.27 0.84 -0.75 4.63 5.09 2nrqA1 ASP 116 HB2 0.15 -0.02 0.06 -0.04 2.71 2.86 2nrqA1 ASP 116 HB3 0.31 0.02 0.09 -0.04 2.70 3.09 2nrqA1 ASP 117 H 0.11 0.06 -0.04 -0.55 8.40 7.98 2nrqA1 ASP 117 HA 0.24 0.13 0.65 -0.75 4.63 4.90 2nrqA1 ASP 117 HB2 0.15 -0.03 0.12 -0.04 2.71 2.91 2nrqA1 ASP 117 HB3 0.10 0.03 0.21 -0.04 2.70 2.99 2nrqA1 VAL 118 H 0.11 0.62 -0.21 -0.55 8.24 8.20 2nrqA1 VAL 118 HA 0.09 -0.03 0.68 -0.75 4.13 4.11 2nrqA1 VAL 118 HB 0.07 0.36 -0.11 -0.04 2.12 2.39 2nrqA1 VAL 118 HG13 0.06 -0.07 -0.66 -0.04 0.97 0.26 2nrqA1 VAL 118 HG23 0.04 -0.03 -0.44 -0.04 0.95 0.48 2nrqA1 ILE 119 H 0.12 0.55 0.12 -0.55 8.25 8.49 2nrqA1 ILE 119 HA 0.06 0.11 0.71 -0.75 4.18 4.32 2nrqA1 ILE 119 HB 0.18 -0.05 0.06 -0.04 1.89 2.05 2nrqA1 ILE 119 HG12 0.07 0.02 -0.08 -0.04 1.49 1.46 2nrqA1 ILE 119 HG13 0.07 -0.11 -0.12 -0.04 1.21 1.01 2nrqA1 ILE 119 HG23 0.17 0.01 -0.20 -0.04 0.93 0.87 2nrqA1 ILE 119 HD13 0.01 0.01 -0.11 -0.04 0.88 0.76 2nrqA1 LYS 120 H 0.02 0.74 0.31 -0.55 8.42 8.93 2nrqA1 LYS 120 HA 0.07 0.15 0.82 -0.75 4.32 4.60 2nrqA1 LYS 120 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2nrqA1 LYS 120 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 2nrqA1 LYS 120 HG2 0.07 -0.01 -0.27 -0.04 1.46 1.21 2nrqA1 LYS 120 HG3 0.07 0.00 -0.16 -0.04 1.46 1.33 2nrqA1 LYS 120 HD2 0.08 -0.03 -0.08 -0.04 1.69 1.61 2nrqA1 LYS 120 HD3 0.26 -0.01 -0.12 -0.04 1.68 1.78 2nrqA1 LYS 120 HE2 0.08 0.04 -0.05 -0.04 2.99 3.02 2nrqA1 LYS 120 HE3 0.04 0.06 0.00 -0.04 2.99 3.05 2nrqA1 CYS 121 H 0.10 0.75 0.36 -0.55 8.50 9.15 2nrqA1 CYS 121 HA 0.13 0.35 1.16 -0.75 4.58 5.47 2nrqA1 CYS 121 HB2 0.34 0.01 0.25 -0.04 2.97 3.53 2nrqA1 CYS 121 HB3 0.36 -0.02 0.01 -0.04 2.97 3.27 2nrqA1 ILE 122 H -0.03 0.67 0.32 -0.55 8.25 8.66 2nrqA1 ILE 122 HA -0.26 0.36 1.13 -0.75 4.18 4.65 2nrqA1 ILE 122 HB -0.19 -0.06 0.14 -0.04 1.89 1.73 2nrqA1 ILE 122 HG12 -0.59 0.02 -0.15 -0.04 1.49 0.73 2nrqA1 ILE 122 HG13 -0.10 -0.06 -0.30 -0.04 1.21 0.71 2nrqA1 ILE 122 HG23 -0.61 -0.00 -0.27 -0.04 0.93 0.01 2nrqA1 ILE 122 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 2nrqA1 ILE 123 H -0.21 0.66 0.40 -0.55 8.25 8.55 2nrqA1 ILE 123 HA -0.23 0.22 1.08 -0.75 4.18 4.50 2nrqA1 ILE 123 HB -0.39 -0.03 0.18 -0.04 1.89 1.62 2nrqA1 ILE 123 HG12 -0.52 -0.02 -0.01 -0.04 1.49 0.90 2nrqA1 ILE 123 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 2nrqA1 ILE 123 HG23 -1.09 -0.01 -0.13 -0.04 0.93 -0.33 2nrqA1 ILE 123 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.52 2nrqA1 SER 124 H -0.32 0.66 0.36 -0.55 8.46 8.62 2nrqA1 SER 124 HA -0.14 0.13 1.01 -0.75 4.49 4.74 2nrqA1 SER 124 HB2 -0.12 -0.04 0.02 -0.04 3.95 3.78 2nrqA1 SER 124 HB3 -0.07 -0.00 -0.04 -0.04 3.93 3.78 2nrqA1 PHE 125 H 0.10 0.74 0.35 -0.55 8.34 8.98 2nrqA1 PHE 125 HA -0.01 0.20 0.90 -0.75 4.62 4.96 2nrqA1 PHE 125 HB2 -0.01 0.09 0.19 -0.04 3.15 3.38 2nrqA1 PHE 125 HB3 0.00 -0.19 0.15 -0.04 3.06 2.98 2nrqA1 PHE 125 HD2 -0.02 0.07 0.01 -0.04 7.28 7.30 2nrqA1 PHE 125 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.26 2nrqA1 PHE 125 HZ -0.84 0.02 -0.05 -0.04 7.32 6.42 2nrqA1 ASN 126 H 0.17 0.20 0.08 -0.55 8.53 8.44 2nrqA1 ASN 126 HA 0.07 0.20 0.82 -0.75 4.76 5.10 2nrqA1 ASN 126 HB2 0.04 0.03 -0.06 -0.04 2.88 2.86 2nrqA1 ASN 126 HB3 0.05 0.01 0.18 -0.04 2.79 3.00 2nrqA1 ASN 126 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 2nrqA1 ASN 126 HD22 0.03 -0.00 0.09 -0.04 7.74 7.82 2nrqA1 THR 127 H 0.12 -0.09 -0.07 -0.55 8.28 7.69 2nrqA1 THR 127 HA 0.04 0.24 0.75 -0.75 4.39 4.67 2nrqA1 THR 127 HB 0.06 0.11 -0.08 -0.04 4.32 4.37 2nrqA1 THR 127 HG23 0.08 -0.06 -0.06 -0.04 1.22 1.15 2nrqA1 SER 128 H 0.05 -0.03 0.04 -0.55 8.46 7.97 2nrqA1 SER 128 HA -0.00 0.10 0.28 -0.75 4.49 4.11 2nrqA1 SER 128 HB2 0.00 0.31 -0.01 -0.04 3.95 4.21 2nrqA1 SER 128 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2nrqA1 ASN 131 HA -0.03 -0.02 0.30 -0.75 4.76 4.26 2nrqA1 ASN 131 HB2 -0.05 -0.40 0.02 -0.04 2.88 2.41 2nrqA1 ASN 131 HB3 -0.03 -0.00 -0.03 -0.04 2.79 2.68 2nrqA1 ASN 131 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 2nrqA1 ASN 131 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 2nrqA1 ILE 132 H -0.11 0.08 -0.41 -0.55 8.25 7.26 2nrqA1 ILE 132 HA -0.29 -0.03 0.22 -0.75 4.18 3.33 2nrqA1 LYS 133 H -0.07 0.20 -0.37 -0.55 8.42 7.63 2nrqA1 LYS 133 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2nrqA1 GLU 134 H -0.03 0.21 -0.04 -0.55 8.60 8.20 2nrqA1 GLU 134 HA -0.01 -0.03 0.33 -0.75 4.29 3.83 2nrqA1 GLU 135 H -0.02 0.36 -0.49 -0.55 8.60 7.89 2nrqA1 GLU 135 HA -0.00 0.05 0.51 -0.75 4.29 4.09 2nrqA1 GLU 135 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 2nrqA1 GLU 135 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2nrqA1 GLU 135 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 2nrqA1 GLU 135 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 2nrqA1 ILE 136 H 0.02 0.48 0.21 -0.55 8.25 8.41 2nrqA1 ILE 136 HA -0.00 0.08 0.51 -0.75 4.18 4.01 2nrqA1 ILE 136 HB 0.06 0.00 0.10 -0.04 1.89 2.01 2nrqA1 ILE 136 HG12 0.02 0.33 0.28 -0.04 1.49 2.09 2nrqA1 ILE 136 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.03 2nrqA1 ILE 136 HG23 0.19 0.02 0.05 -0.04 0.93 1.14 2nrqA1 ILE 136 HD13 0.06 -0.01 0.00 -0.04 0.88 0.89 2nrqA1 LYS 137 H 0.00 0.51 -0.27 -0.55 8.42 8.11 2nrqA1 LYS 137 HA 0.00 0.04 0.38 -0.75 4.32 3.98 2nrqA1 LYS 137 HB2 -0.00 -0.02 -0.10 -0.04 1.87 1.72 2nrqA1 LYS 137 HB3 -0.00 0.10 0.01 -0.04 1.79 1.86 2nrqA1 LYS 137 HG2 -0.00 0.03 -0.17 -0.04 1.46 1.28 2nrqA1 LYS 137 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 2nrqA1 LYS 137 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 2nrqA1 LYS 137 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 2nrqA1 LYS 137 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2nrqA1 LYS 137 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2nrqA1 LYS 138 H -0.01 0.71 -0.04 -0.55 8.42 8.53 2nrqA1 LYS 138 HA -0.01 -0.00 0.37 -0.75 4.32 3.92 2nrqA1 LEU 139 H -0.02 0.27 -0.63 -0.55 8.37 7.45 2nrqA1 LEU 139 HA -0.03 0.05 0.56 -0.75 4.35 4.17 2nrqA1 LEU 139 HB2 -0.05 0.02 0.11 -0.04 1.64 1.67 2nrqA1 LEU 139 HB3 -0.04 0.09 0.22 -0.04 1.64 1.87 2nrqA1 LEU 139 HG -0.04 0.01 -0.21 -0.04 1.64 1.36 2nrqA1 LEU 139 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2nrqA1 LEU 139 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.73 2nrqA1 VAL 140 H -0.01 1.04 0.21 -0.55 8.24 8.94 2nrqA1 VAL 140 HA -0.00 -0.01 0.43 -0.75 4.13 3.80 2nrqA1 VAL 140 HB 0.00 0.00 0.24 -0.04 2.12 2.33 2nrqA1 VAL 140 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2nrqA1 VAL 140 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2nrqA1 ASN 141 H -0.01 1.06 -0.06 -0.55 8.53 8.98 2nrqA1 ASN 141 HA -0.00 -0.05 0.32 -0.75 4.76 4.28 2nrqA1 ASN 141 HB2 -0.00 -0.06 0.02 -0.04 2.88 2.79 2nrqA1 ASN 141 HB3 -0.01 0.04 0.09 -0.04 2.79 2.87 2nrqA1 ASN 141 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2nrqA1 ASN 141 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 2nrqA1 SER 142 H -0.01 0.41 -0.39 -0.55 8.46 7.92 2nrqA1 SER 142 HA -0.01 -0.06 0.37 -0.75 4.49 4.04 2nrqA1 SER 142 HB2 -0.02 0.08 0.21 -0.04 3.95 4.18 2nrqA1 SER 142 HB3 -0.02 0.03 0.30 -0.04 3.93 4.20 2nrqA1 ARG 143 H -0.02 0.78 0.03 -0.55 8.46 8.70 2nrqA1 ARG 143 HA -0.02 -0.05 0.36 -0.75 4.34 3.88 2nrqA1 ARG 143 HB2 -0.01 0.13 0.19 -0.04 1.90 2.16 2nrqA1 ARG 143 HB3 -0.01 -0.10 0.00 -0.04 1.80 1.65 2nrqA1 ARG 143 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.62 2nrqA1 ARG 143 HG3 -0.02 0.10 0.05 -0.04 1.67 1.76 2nrqA1 ARG 143 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.12 2nrqA1 ARG 143 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.09 2nrqA1 ILE 144 H -0.01 0.44 -0.32 -0.55 8.25 7.81 2nrqA1 ILE 144 HA -0.01 -0.05 0.19 -0.75 4.18 3.56