============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 8 1.000 98.608 10.272 74.848 -99.200 -91.000 PHE 28 1.000 92.595 19.157 79.506 -99.200 -91.000 PHE 33 1.000 88.211 16.706 83.655 -99.200 -91.000 PHE 40 1.000 109.960 19.127 75.569 -99.200 -91.000 TRP 42 1.040 111.958 14.540 67.961 -99.200 -91.000 TRP6 42 1.020 112.924 16.667 67.591 -99.200 -91.000 HIS 51 0.900 98.819 8.372 68.964 -99.200 -91.000 TYR 52 0.840 99.165 9.627 64.352 -99.200 -91.000 PHE 60 1.000 95.679 10.610 56.206 -99.200 -91.000 PHE 61 1.000 100.976 5.536 58.787 -99.200 -91.000 TYR 67 0.840 103.375 18.579 62.063 -99.200 -91.000 TRP 78 1.040 95.412 16.343 81.756 -99.200 -91.000 TRP6 78 1.020 95.628 17.838 83.572 -99.200 -91.000 PHE 108 1.000 95.085 29.377 73.255 -99.200 -91.000 TRP 132 1.040 101.624 7.997 73.031 -99.200 -91.000 TRP6 132 1.020 103.154 9.477 71.987 -99.200 -91.000 PHE 133 1.000 102.636 9.197 79.828 -99.200 -91.000 TRP 141 1.040 98.093 13.329 92.211 -99.200 -91.000 TRP6 141 1.020 97.393 15.531 92.705 -99.200 -91.000 TRP 148 1.040 85.716 21.569 99.454 -99.200 -91.000 TRP6 148 1.020 83.668 22.242 100.470 -99.200 -91.000 TYR 150 0.840 85.236 14.256 90.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nsqA1 ALA 2 HA -0.03 0.07 0.17 -0.75 4.34 3.80 1nsqA1 ALA 2 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1nsqA1 ALA 3 H -0.05 0.19 0.13 -0.55 8.40 8.12 1nsqA1 ALA 3 HA -0.01 0.09 0.53 -0.75 4.34 4.19 1nsqA1 ALA 3 HB3 -0.02 0.01 0.14 -0.04 1.41 1.51 1nsqA1 ASN 4 H -0.12 0.16 -0.09 -0.55 8.53 7.93 1nsqA1 ASN 4 HA -0.13 -0.02 0.29 -0.75 4.76 4.14 1nsqA1 ASN 4 HB2 -0.28 0.12 -0.07 -0.04 2.88 2.61 1nsqA1 ASN 4 HB3 -0.63 0.06 0.06 -0.04 2.79 2.23 1nsqA1 ASN 4 HD21 -0.37 -0.04 0.02 -0.04 7.03 6.60 1nsqA1 ASN 4 HD22 -0.55 0.08 -0.00 -0.04 7.74 7.22 1nsqA1 LYS 5 H -0.05 0.21 -0.83 -0.55 8.42 7.19 1nsqA1 LYS 5 HA -0.03 0.20 0.80 -0.75 4.32 4.54 1nsqA1 LYS 5 HB2 -0.03 0.08 0.00 -0.04 1.87 1.88 1nsqA1 LYS 5 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1nsqA1 LYS 5 HG2 -0.06 0.04 -0.09 -0.04 1.46 1.30 1nsqA1 LYS 5 HG3 -0.07 0.03 -0.18 -0.04 1.46 1.20 1nsqA1 LYS 5 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.59 1nsqA1 LYS 5 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1nsqA1 LYS 5 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1nsqA1 LYS 5 HE3 -0.07 -0.00 -0.07 -0.04 2.99 2.81 1nsqA1 GLU 6 H 0.01 0.18 -0.31 -0.55 8.60 7.93 1nsqA1 GLU 6 HA 0.02 0.02 0.51 -0.75 4.29 4.08 1nsqA1 GLU 6 HB2 0.02 0.03 0.23 -0.04 2.09 2.33 1nsqA1 GLU 6 HB3 0.04 0.15 0.21 -0.04 1.99 2.35 1nsqA1 GLU 6 HG2 0.02 0.00 -0.18 -0.04 2.34 2.15 1nsqA1 GLU 6 HG3 0.02 0.02 0.14 -0.04 2.34 2.49 1nsqA1 ARG 7 H 0.03 0.14 0.26 -0.55 8.46 8.34 1nsqA1 ARG 7 HA 0.03 0.37 1.01 -0.75 4.34 5.00 1nsqA1 ARG 7 HB2 0.03 -0.09 0.02 -0.04 1.90 1.82 1nsqA1 ARG 7 HB3 0.03 0.03 0.03 -0.04 1.80 1.84 1nsqA1 ARG 7 HG2 0.02 0.05 -0.15 -0.04 1.67 1.54 1nsqA1 ARG 7 HG3 0.02 0.16 -0.39 -0.04 1.67 1.42 1nsqA1 ARG 7 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.06 1nsqA1 ARG 7 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1nsqA1 THR 8 H 0.05 0.57 0.33 -0.55 8.28 8.68 1nsqA1 THR 8 HA 0.08 0.09 0.77 -0.75 4.39 4.57 1nsqA1 THR 8 HB 0.00 -0.12 -0.31 -0.04 4.32 3.86 1nsqA1 THR 8 HG23 -0.03 0.05 -0.27 -0.04 1.22 0.93 1nsqA1 PHE 9 H 0.20 0.07 0.22 -0.55 8.34 8.28 1nsqA1 PHE 9 HA 0.02 0.34 1.07 -0.75 4.62 5.29 1nsqA1 PHE 9 HB2 0.07 0.02 0.02 -0.04 3.15 3.21 1nsqA1 PHE 9 HB3 0.03 -0.11 0.18 -0.04 3.06 3.12 1nsqA1 PHE 9 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 1nsqA1 PHE 9 HE2 -0.42 -0.00 -0.15 -0.04 7.38 6.77 1nsqA1 PHE 9 HZ -2.15 -0.00 -0.11 -0.04 7.32 5.01 1nsqA1 ILE 10 H -0.34 0.67 0.29 -0.55 8.25 8.32 1nsqA1 ILE 10 HA -0.27 0.18 0.94 -0.75 4.18 4.28 1nsqA1 ILE 10 HB -0.10 -0.02 0.01 -0.04 1.89 1.74 1nsqA1 ILE 10 HG12 -0.11 -0.09 -0.33 -0.04 1.49 0.92 1nsqA1 ILE 10 HG13 -0.75 0.03 -0.13 -0.04 1.21 0.32 1nsqA1 ILE 10 HG23 -0.21 0.02 -0.13 -0.04 0.93 0.56 1nsqA1 ILE 10 HD13 -0.08 0.05 -0.13 -0.04 0.88 0.68 1nsqA1 MET 11 H -0.32 0.27 0.17 -0.55 8.47 8.04 1nsqA1 MET 11 HA -0.41 0.36 1.06 -0.75 4.52 4.78 1nsqA1 MET 11 HB2 -1.14 -0.03 -0.21 -0.04 2.15 0.73 1nsqA1 MET 11 HB3 -0.42 -0.01 -0.04 -0.04 2.03 1.53 1nsqA1 MET 11 HG2 -0.28 0.06 -0.60 -0.04 2.63 1.78 1nsqA1 MET 11 HG3 -0.44 -0.02 -0.34 -0.04 2.56 1.72 1nsqA1 MET 11 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.70 1nsqA1 VAL 12 H -0.13 0.61 0.24 -0.55 8.24 8.40 1nsqA1 VAL 12 HA -0.04 0.17 0.77 -0.75 4.13 4.27 1nsqA1 VAL 12 HB -0.02 -0.11 0.21 -0.04 2.12 2.15 1nsqA1 VAL 12 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 1nsqA1 VAL 12 HG23 -0.01 0.02 0.01 -0.04 0.95 0.94 1nsqA1 LYS 13 H -0.02 0.57 0.18 -0.55 8.42 8.60 1nsqA1 LYS 13 HA -0.06 0.17 0.45 -0.75 4.32 4.13 1nsqA1 LYS 13 HB2 0.05 -0.14 -0.14 -0.04 1.87 1.60 1nsqA1 LYS 13 HB3 0.08 0.03 0.06 -0.04 1.79 1.91 1nsqA1 LYS 13 HG2 0.04 0.05 -0.12 -0.04 1.46 1.39 1nsqA1 LYS 13 HG3 0.01 0.06 -0.19 -0.04 1.46 1.30 1nsqA1 LYS 13 HD2 0.09 -0.11 -0.30 -0.04 1.69 1.32 1nsqA1 LYS 13 HD3 0.16 -0.01 -0.11 -0.04 1.68 1.69 1nsqA1 LYS 13 HE2 0.18 -0.03 -0.10 -0.04 2.99 2.99 1nsqA1 LYS 13 HE3 0.09 0.04 -0.10 -0.04 2.99 2.97 1nsqA1 PRO 14 HA -0.16 0.34 0.45 -0.51 4.44 4.56 1nsqA1 PRO 14 HB2 -0.31 -0.03 0.03 -0.04 2.28 1.92 1nsqA1 PRO 14 HB3 -0.33 0.01 0.01 -0.04 2.02 1.67 1nsqA1 PRO 14 HG2 -0.54 0.14 0.10 -0.04 2.03 1.68 1nsqA1 PRO 14 HG3 -0.35 0.29 -0.02 -0.04 2.03 1.92 1nsqA1 PRO 14 HD2 -0.14 0.03 0.15 -0.04 3.68 3.68 1nsqA1 PRO 14 HD3 -0.13 0.13 0.18 -0.04 3.65 3.79 1nsqA1 ASP 15 H 0.09 0.12 -0.20 -0.55 8.40 7.86 1nsqA1 ASP 15 HA 0.04 0.12 0.47 -0.75 4.63 4.50 1nsqA1 ASP 15 HB2 0.06 0.07 0.06 -0.04 2.71 2.86 1nsqA1 ASP 15 HB3 0.16 0.06 0.08 -0.04 2.70 2.95 1nsqA1 GLY 16 H 0.01 0.23 -0.30 -0.55 8.43 7.83 1nsqA1 GLY 16 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 1nsqA1 GLY 16 HA3 -0.01 0.14 0.27 -0.51 4.01 3.90 1nsqA1 VAL 17 H -0.02 0.45 -0.19 -0.55 8.24 7.93 1nsqA1 VAL 17 HA -0.02 -0.07 0.50 -0.75 4.13 3.78 1nsqA1 VAL 17 HB -0.02 0.21 0.14 -0.04 2.12 2.41 1nsqA1 VAL 17 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.88 1nsqA1 VAL 17 HG23 0.07 0.01 -0.13 -0.04 0.95 0.85 1nsqA1 GLN 18 H -0.02 0.60 -0.02 -0.55 8.47 8.49 1nsqA1 GLN 18 HA -0.00 0.03 0.43 -0.75 4.36 4.06 1nsqA1 GLN 18 HB2 0.00 0.01 0.18 -0.04 2.15 2.30 1nsqA1 GLN 18 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1nsqA1 GLN 18 HG2 -0.04 0.06 0.10 -0.04 2.40 2.47 1nsqA1 GLN 18 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 1nsqA1 GLN 18 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 1nsqA1 GLN 18 HE22 -0.03 0.04 0.06 -0.04 7.69 7.72 1nsqA1 ARG 19 H -0.01 0.39 -0.34 -0.55 8.46 7.94 1nsqA1 ARG 19 HA -0.02 0.12 0.63 -0.75 4.34 4.32 1nsqA1 ARG 19 HB2 -0.02 0.05 0.14 -0.04 1.90 2.02 1nsqA1 ARG 19 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.89 1nsqA1 ARG 19 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.59 1nsqA1 ARG 19 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1nsqA1 ARG 19 HD2 0.02 -0.08 0.03 -0.04 3.22 3.15 1nsqA1 ARG 19 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 1nsqA1 GLY 20 H -0.04 0.38 -0.58 -0.55 8.43 7.64 1nsqA1 GLY 20 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.74 1nsqA1 GLY 20 HA3 -0.06 0.05 0.43 -0.51 4.01 3.92 1nsqA1 LEU 21 H -0.09 0.66 0.07 -0.55 8.37 8.47 1nsqA1 LEU 21 HA -0.22 0.16 0.70 -0.75 4.35 4.24 1nsqA1 LEU 21 HB2 -0.12 0.03 0.05 -0.04 1.64 1.56 1nsqA1 LEU 21 HB3 -0.27 -0.07 0.09 -0.04 1.64 1.35 1nsqA1 LEU 21 HG -0.16 0.07 -0.29 -0.04 1.64 1.22 1nsqA1 LEU 21 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.75 1nsqA1 LEU 21 HD23 -0.67 0.02 -0.09 -0.04 0.89 0.11 1nsqA1 VAL 22 H -0.07 0.18 -0.14 -0.55 8.24 7.66 1nsqA1 VAL 22 HA -0.02 0.08 0.27 -0.75 4.13 3.71 1nsqA1 VAL 22 HB -0.07 -0.01 0.08 -0.04 2.12 2.08 1nsqA1 VAL 22 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1nsqA1 VAL 22 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.87 1nsqA1 GLY 23 H -0.04 0.17 -0.08 -0.55 8.43 7.93 1nsqA1 GLY 23 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1nsqA1 GLY 23 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 1nsqA1 LYS 24 H -0.06 0.14 -0.31 -0.55 8.42 7.64 1nsqA1 LYS 24 HA 0.01 0.05 0.40 -0.75 4.32 4.03 1nsqA1 LYS 24 HB2 -0.23 0.10 0.07 -0.04 1.87 1.77 1nsqA1 LYS 24 HB3 -0.07 0.03 -0.04 -0.04 1.79 1.67 1nsqA1 LYS 24 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1nsqA1 LYS 24 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.32 1nsqA1 LYS 24 HD2 -0.34 0.08 0.01 -0.04 1.69 1.40 1nsqA1 LYS 24 HD3 -0.26 0.01 -0.02 -0.04 1.68 1.38 1nsqA1 LYS 24 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1nsqA1 LYS 24 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 1nsqA1 ILE 25 H -0.02 0.57 -0.10 -0.55 8.25 8.16 1nsqA1 ILE 25 HA 0.10 0.06 0.51 -0.75 4.18 4.10 1nsqA1 ILE 25 HB 0.04 0.12 0.12 -0.04 1.89 2.13 1nsqA1 ILE 25 HG12 0.11 -0.02 -0.02 -0.04 1.49 1.52 1nsqA1 ILE 25 HG13 0.00 -0.01 -0.00 -0.04 1.21 1.16 1nsqA1 ILE 25 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.85 1nsqA1 ILE 25 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1nsqA1 ILE 26 H 0.11 0.49 -0.12 -0.55 8.25 8.18 1nsqA1 ILE 26 HA 0.36 0.02 0.29 -0.75 4.18 4.09 1nsqA1 ILE 26 HB 0.15 0.06 0.12 -0.04 1.89 2.18 1nsqA1 ILE 26 HG12 0.33 -0.03 -0.01 -0.04 1.49 1.73 1nsqA1 ILE 26 HG13 0.15 0.15 0.06 -0.04 1.21 1.53 1nsqA1 ILE 26 HG23 0.38 -0.02 -0.12 -0.04 0.93 1.14 1nsqA1 ILE 26 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 1nsqA1 GLU 27 H 0.09 0.52 -0.26 -0.55 8.60 8.41 1nsqA1 GLU 27 HA 0.09 -0.04 0.42 -0.75 4.29 4.01 1nsqA1 GLU 27 HB2 0.05 0.30 0.25 -0.04 2.09 2.65 1nsqA1 GLU 27 HB3 0.04 0.09 0.01 -0.04 1.99 2.09 1nsqA1 GLU 27 HG2 0.05 -0.07 0.06 -0.04 2.34 2.33 1nsqA1 GLU 27 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1nsqA1 ARG 28 H 0.02 0.44 -0.26 -0.55 8.46 8.11 1nsqA1 ARG 28 HA -0.09 0.01 0.37 -0.75 4.34 3.87 1nsqA1 ARG 28 HB2 -0.17 0.15 0.12 -0.04 1.90 1.96 1nsqA1 ARG 28 HB3 -0.30 -0.03 -0.01 -0.04 1.80 1.41 1nsqA1 ARG 28 HG2 0.02 0.11 0.09 -0.04 1.67 1.85 1nsqA1 ARG 28 HG3 0.03 -0.05 0.02 -0.04 1.67 1.64 1nsqA1 ARG 28 HD2 -0.09 0.04 -0.02 -0.04 3.22 3.11 1nsqA1 ARG 28 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.08 1nsqA1 PHE 29 H -0.05 0.34 -0.27 -0.55 8.34 7.81 1nsqA1 PHE 29 HA -0.29 0.05 0.51 -0.75 4.62 4.14 1nsqA1 PHE 29 HB2 -1.36 0.10 0.09 -0.04 3.15 1.95 1nsqA1 PHE 29 HB3 -2.30 -0.06 -0.06 -0.04 3.06 0.60 1nsqA1 PHE 29 HD2 -0.47 0.10 -0.05 -0.04 7.28 6.81 1nsqA1 PHE 29 HE2 -0.26 -0.02 -0.09 -0.04 7.38 6.97 1nsqA1 PHE 29 HZ -0.18 0.06 -0.06 -0.04 7.32 7.10 1nsqA1 GLU 30 H 0.07 0.51 -0.05 -0.55 8.60 8.58 1nsqA1 GLU 30 HA 0.30 0.13 0.41 -0.75 4.29 4.37 1nsqA1 GLU 30 HB2 0.15 0.07 0.18 -0.04 2.09 2.44 1nsqA1 GLU 30 HB3 0.17 -0.04 -0.05 -0.04 1.99 2.02 1nsqA1 GLU 30 HG2 0.42 -0.03 0.03 -0.04 2.34 2.72 1nsqA1 GLU 30 HG3 0.54 0.08 0.02 -0.04 2.34 2.94 1nsqA1 GLN 31 H 0.01 0.65 -0.02 -0.55 8.47 8.57 1nsqA1 GLN 31 HA 0.00 0.01 0.42 -0.75 4.36 4.04 1nsqA1 GLN 31 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 1nsqA1 GLN 31 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1nsqA1 GLN 31 HG2 -0.08 0.21 0.03 -0.04 2.40 2.51 1nsqA1 GLN 31 HG3 -0.07 -0.03 -0.30 -0.04 2.39 1.96 1nsqA1 GLN 31 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1nsqA1 GLN 31 HE22 -0.09 0.06 -0.01 -0.04 7.69 7.61 1nsqA1 LYS 32 H -0.09 0.22 -0.59 -0.55 8.42 7.41 1nsqA1 LYS 32 HA -0.15 0.04 0.50 -0.75 4.32 3.95 1nsqA1 LYS 32 HB2 -0.19 0.10 0.11 -0.04 1.87 1.85 1nsqA1 LYS 32 HB3 -0.14 0.12 0.15 -0.04 1.79 1.87 1nsqA1 LYS 32 HG2 -0.08 -0.05 -0.05 -0.04 1.46 1.23 1nsqA1 LYS 32 HG3 -0.62 -0.04 -0.17 -0.04 1.46 0.59 1nsqA1 LYS 32 HD2 -0.21 0.02 0.09 -0.04 1.69 1.55 1nsqA1 LYS 32 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1nsqA1 LYS 32 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1nsqA1 LYS 32 HE3 -0.17 -0.03 -0.05 -0.04 2.99 2.69 1nsqA1 GLY 33 H -0.05 0.38 -0.17 -0.55 8.43 8.04 1nsqA1 GLY 33 HA2 -0.05 -0.00 0.27 -0.51 4.01 3.72 1nsqA1 GLY 33 HA3 -0.23 0.15 0.86 -0.51 4.01 4.27 1nsqA1 PHE 34 H -0.00 0.22 0.03 -0.55 8.34 8.04 1nsqA1 PHE 34 HA 0.20 0.11 0.61 -0.75 4.62 4.80 1nsqA1 PHE 34 HB2 0.10 0.07 0.05 -0.04 3.15 3.33 1nsqA1 PHE 34 HB3 0.43 -0.07 -0.06 -0.04 3.06 3.33 1nsqA1 PHE 34 HD2 0.10 0.09 -0.11 -0.04 7.28 7.32 1nsqA1 PHE 34 HE2 0.06 -0.01 -0.24 -0.04 7.38 7.15 1nsqA1 PHE 34 HZ 0.06 0.00 -0.21 -0.04 7.32 7.13 1nsqA1 LYS 35 H 0.47 0.59 0.35 -0.55 8.42 9.27 1nsqA1 LYS 35 HA 0.36 0.11 0.85 -0.75 4.32 4.89 1nsqA1 LYS 35 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 1nsqA1 LYS 35 HB3 0.07 -0.02 0.19 -0.04 1.79 1.99 1nsqA1 LYS 35 HG2 0.07 0.11 -0.11 -0.04 1.46 1.48 1nsqA1 LYS 35 HG3 -0.82 -0.08 0.02 -0.04 1.46 0.54 1nsqA1 LYS 35 HD2 -0.17 -0.02 -0.12 -0.04 1.69 1.34 1nsqA1 LYS 35 HD3 -1.17 0.01 -0.03 -0.04 1.68 0.45 1nsqA1 LYS 35 HE2 -0.40 -0.06 0.07 -0.04 2.99 2.56 1nsqA1 LYS 35 HE3 -0.14 -0.01 0.02 -0.04 2.99 2.82 1nsqA1 LEU 36 H 0.31 0.14 0.14 -0.55 8.37 8.42 1nsqA1 LEU 36 HA -1.14 0.08 0.61 -0.75 4.35 3.15 1nsqA1 LEU 36 HB2 -0.67 0.00 0.08 -0.04 1.64 1.01 1nsqA1 LEU 36 HB3 -0.09 -0.02 0.12 -0.04 1.64 1.60 1nsqA1 LEU 36 HG -0.37 -0.00 -0.30 -0.04 1.64 0.92 1nsqA1 LEU 36 HD13 -1.10 0.04 0.05 -0.04 0.93 -0.12 1nsqA1 LEU 36 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 1nsqA1 VAL 37 H -0.42 0.65 0.49 -0.55 8.24 8.41 1nsqA1 VAL 37 HA 0.08 0.26 0.92 -0.75 4.13 4.63 1nsqA1 VAL 37 HB -0.15 -0.04 -0.06 -0.04 2.12 1.83 1nsqA1 VAL 37 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 1nsqA1 VAL 37 HG23 0.00 0.04 -0.15 -0.04 0.95 0.80 1nsqA1 ALA 38 H -0.40 0.27 0.39 -0.55 8.40 8.12 1nsqA1 ALA 38 HA -0.24 0.22 0.71 -0.75 4.34 4.28 1nsqA1 ALA 38 HB3 -0.86 0.00 -0.08 -0.04 1.41 0.44 1nsqA1 LEU 39 H -0.02 0.33 0.19 -0.55 8.37 8.34 1nsqA1 LEU 39 HA 0.09 0.26 0.74 -0.75 4.35 4.68 1nsqA1 LEU 39 HB2 -0.14 0.07 -0.04 -0.04 1.64 1.48 1nsqA1 LEU 39 HB3 -0.07 -0.04 -0.05 -0.04 1.64 1.43 1nsqA1 LEU 39 HG 0.03 -0.00 -0.28 -0.04 1.64 1.35 1nsqA1 LEU 39 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1nsqA1 LEU 39 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 1nsqA1 LYS 40 H 0.17 0.56 0.30 -0.55 8.42 8.89 1nsqA1 LYS 40 HA 0.14 0.04 0.43 -0.75 4.32 4.17 1nsqA1 LYS 40 HB2 0.13 -0.03 0.18 -0.04 1.87 2.11 1nsqA1 LYS 40 HB3 0.23 0.11 -0.09 -0.04 1.79 2.00 1nsqA1 LYS 40 HG2 0.09 0.02 -0.10 -0.04 1.46 1.43 1nsqA1 LYS 40 HG3 0.08 -0.02 -0.27 -0.04 1.46 1.21 1nsqA1 LYS 40 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1nsqA1 LYS 40 HD3 0.12 -0.02 -0.08 -0.04 1.68 1.66 1nsqA1 LYS 40 HE2 -0.46 -0.01 -0.08 -0.04 2.99 2.39 1nsqA1 LYS 40 HE3 -0.06 -0.07 -0.05 -0.04 2.99 2.77 1nsqA1 PHE 41 H 0.22 0.22 0.21 -0.55 8.34 8.43 1nsqA1 PHE 41 HA 0.01 0.29 1.00 -0.75 4.62 5.17 1nsqA1 PHE 41 HB2 0.02 -0.03 0.01 -0.04 3.15 3.10 1nsqA1 PHE 41 HB3 0.03 -0.04 0.17 -0.04 3.06 3.18 1nsqA1 PHE 41 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1nsqA1 PHE 41 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1nsqA1 PHE 41 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1nsqA1 THR 42 H -0.17 0.67 0.37 -0.55 8.28 8.60 1nsqA1 THR 42 HA -0.12 0.12 0.78 -0.75 4.39 4.41 1nsqA1 THR 42 HB 0.03 0.05 -0.28 -0.04 4.32 4.08 1nsqA1 THR 42 HG23 0.11 0.00 -0.22 -0.04 1.22 1.07 1nsqA1 TRP 43 H 0.12 0.21 0.15 -0.55 7.97 7.91 1nsqA1 TRP 43 HA -0.12 0.15 0.84 -0.75 4.62 4.74 1nsqA1 TRP 43 HB2 -0.15 -0.03 0.04 -0.04 3.23 3.05 1nsqA1 TRP 43 HB3 -0.09 -0.04 0.12 -0.04 3.23 3.18 1nsqA1 TRP 43 HD1 -0.05 0.09 -0.35 -0.04 7.22 6.86 1nsqA1 TRP 43 HE1 -0.05 0.60 0.05 -0.04 10.20 10.76 1nsqA1 TRP 43 HE3 -0.11 -0.05 -0.05 -0.04 7.59 7.34 1nsqA1 TRP 43 HZ2 -0.04 0.10 -0.20 -0.04 7.44 7.26 1nsqA1 TRP 43 HZ3 -0.03 -0.03 -0.02 -0.04 7.13 7.01 1nsqA1 TRP 43 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 1nsqA1 ALA 44 H 0.01 0.27 0.10 -0.55 8.40 8.23 1nsqA1 ALA 44 HA 0.06 0.03 0.66 -0.75 4.34 4.34 1nsqA1 ALA 44 HB3 0.16 0.04 0.02 -0.04 1.41 1.58 1nsqA1 SER 45 H -0.02 0.09 0.19 -0.55 8.46 8.17 1nsqA1 SER 45 HA 0.05 0.19 0.51 -0.75 4.49 4.48 1nsqA1 SER 45 HB2 -0.03 -0.03 0.15 -0.04 3.95 4.00 1nsqA1 SER 45 HB3 -0.03 0.15 0.15 -0.04 3.93 4.16 1nsqA1 LYS 46 H 0.02 0.19 0.16 -0.55 8.42 8.24 1nsqA1 LYS 46 HA 0.04 0.17 0.41 -0.75 4.32 4.19 1nsqA1 LYS 46 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1nsqA1 LYS 46 HB3 0.02 0.03 -0.02 -0.04 1.79 1.79 1nsqA1 LYS 46 HG2 0.04 0.12 -0.04 -0.04 1.46 1.54 1nsqA1 LYS 46 HG3 0.03 0.00 0.08 -0.04 1.46 1.54 1nsqA1 LYS 46 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1nsqA1 LYS 46 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 1nsqA1 LYS 46 HE2 0.03 0.05 -0.08 -0.04 2.99 2.95 1nsqA1 LYS 46 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1nsqA1 GLU 47 H -0.01 0.08 -0.08 -0.55 8.60 8.05 1nsqA1 GLU 47 HA 0.01 0.10 0.32 -0.75 4.29 3.96 1nsqA1 GLU 47 HB2 -0.02 0.03 0.09 -0.04 2.09 2.14 1nsqA1 GLU 47 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 1nsqA1 GLU 47 HG2 -0.05 0.04 -0.28 -0.04 2.34 2.01 1nsqA1 GLU 47 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.28 1nsqA1 LEU 48 H -0.09 0.03 -0.33 -0.55 8.37 7.44 1nsqA1 LEU 48 HA -0.20 0.08 0.33 -0.75 4.35 3.81 1nsqA1 LEU 48 HB2 -0.30 0.01 0.07 -0.04 1.64 1.38 1nsqA1 LEU 48 HB3 -0.25 0.03 0.08 -0.04 1.64 1.45 1nsqA1 LEU 48 HG -0.92 0.00 -0.33 -0.04 1.64 0.35 1nsqA1 LEU 48 HD13 -0.84 0.00 -0.05 -0.04 0.93 0.00 1nsqA1 LEU 48 HD23 -1.00 -0.00 -0.03 -0.04 0.89 -0.19 1nsqA1 LEU 49 H -0.03 0.51 -0.22 -0.55 8.37 8.08 1nsqA1 LEU 49 HA 0.09 0.02 0.37 -0.75 4.35 4.08 1nsqA1 LEU 49 HB2 0.10 0.03 0.08 -0.04 1.64 1.81 1nsqA1 LEU 49 HB3 0.28 -0.05 -0.02 -0.04 1.64 1.81 1nsqA1 LEU 49 HG 0.06 0.13 -0.13 -0.04 1.64 1.65 1nsqA1 LEU 49 HD13 0.11 0.02 -0.31 -0.04 0.93 0.70 1nsqA1 LEU 49 HD23 0.28 -0.01 -0.08 -0.04 0.89 1.03 1nsqA1 GLU 50 H 0.08 0.68 -0.22 -0.55 8.60 8.60 1nsqA1 GLU 50 HA 0.38 0.02 0.39 -0.75 4.29 4.33 1nsqA1 GLU 50 HB2 0.12 0.12 0.06 -0.04 2.09 2.34 1nsqA1 GLU 50 HB3 0.27 -0.05 -0.01 -0.04 1.99 2.16 1nsqA1 GLU 50 HG2 0.19 -0.04 -0.06 -0.04 2.34 2.40 1nsqA1 GLU 50 HG3 0.08 0.12 -0.01 -0.04 2.34 2.50 1nsqA1 LYS 51 H 0.04 0.38 -0.34 -0.55 8.42 7.94 1nsqA1 LYS 51 HA 0.04 0.06 0.63 -0.75 4.32 4.30 1nsqA1 LYS 51 HB2 -0.08 0.14 0.13 -0.04 1.87 2.02 1nsqA1 LYS 51 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.70 1nsqA1 LYS 51 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.35 1nsqA1 LYS 51 HG3 -0.01 0.14 0.00 -0.04 1.46 1.55 1nsqA1 LYS 51 HD2 -0.11 0.02 -0.03 -0.04 1.69 1.54 1nsqA1 LYS 51 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1nsqA1 LYS 51 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1nsqA1 LYS 51 HE3 -0.04 0.02 -0.14 -0.04 2.99 2.79 1nsqA1 HIS 52 H 0.07 0.45 -0.06 -0.55 8.41 8.33 1nsqA1 HIS 52 HA -0.02 0.02 0.39 -0.75 4.63 4.27 1nsqA1 HIS 52 HB2 0.05 0.03 0.06 -0.04 3.26 3.36 1nsqA1 HIS 52 HB3 -0.16 0.09 0.13 -0.04 3.20 3.22 1nsqA1 HIS 52 HD2 -1.68 0.01 -0.18 -0.04 6.97 5.08 1nsqA1 HIS 52 HE1 0.12 -0.03 -0.07 -0.04 7.75 7.72 1nsqA1 TYR 53 H 0.24 0.54 -0.27 -0.55 8.29 8.25 1nsqA1 TYR 53 HA 0.14 0.15 0.78 -0.75 4.56 4.87 1nsqA1 TYR 53 HB2 0.35 0.14 0.02 -0.04 3.06 3.52 1nsqA1 TYR 53 HB3 0.46 -0.13 0.11 -0.04 2.98 3.37 1nsqA1 TYR 53 HD2 0.19 0.02 -0.06 -0.04 7.15 7.25 1nsqA1 TYR 53 HE2 0.22 0.01 -0.08 -0.04 6.85 6.96 1nsqA1 ALA 54 H 0.13 0.39 -0.64 -0.55 8.40 7.73 1nsqA1 ALA 54 HA 0.06 0.10 0.33 -0.75 4.34 4.06 1nsqA1 ALA 54 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1nsqA1 ASP 55 H 0.07 0.16 -0.30 -0.55 8.40 7.77 1nsqA1 ASP 55 HA -0.02 0.08 0.40 -0.75 4.63 4.33 1nsqA1 ASP 55 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 1nsqA1 ASP 55 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 1nsqA1 LEU 56 H 0.12 0.61 -0.21 -0.55 8.37 8.35 1nsqA1 LEU 56 HA -0.03 0.10 0.75 -0.75 4.35 4.41 1nsqA1 LEU 56 HB2 0.43 0.14 0.04 -0.04 1.64 2.21 1nsqA1 LEU 56 HB3 0.11 -0.11 0.15 -0.04 1.64 1.74 1nsqA1 LEU 56 HG 0.28 -0.00 -0.02 -0.04 1.64 1.86 1nsqA1 LEU 56 HD13 0.40 0.00 -0.02 -0.04 0.93 1.28 1nsqA1 LEU 56 HD23 0.21 0.00 -0.10 -0.04 0.89 0.96 1nsqA1 SER 57 H -0.36 0.45 -0.34 -0.55 8.46 7.67 1nsqA1 SER 57 HA -2.31 0.01 0.29 -0.75 4.49 1.73 1nsqA1 SER 57 HB2 -0.30 -0.02 0.04 -0.04 3.95 3.64 1nsqA1 SER 57 HB3 -0.42 -0.05 -0.00 -0.04 3.93 3.42 1nsqA1 ALA 58 H -0.25 0.09 -0.38 -0.55 8.40 7.33 1nsqA1 ALA 58 HA -0.16 0.17 0.74 -0.75 4.34 4.34 1nsqA1 ALA 58 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 1nsqA1 ARG 59 H -0.27 0.45 -0.09 -0.55 8.46 8.00 1nsqA1 ARG 59 HA -0.21 0.08 0.48 -0.75 4.34 3.93 1nsqA1 ARG 59 HB2 -0.95 0.06 0.14 -0.04 1.90 1.11 1nsqA1 ARG 59 HB3 -1.33 -0.16 0.07 -0.04 1.80 0.33 1nsqA1 ARG 59 HG2 -0.23 0.03 0.16 -0.04 1.67 1.58 1nsqA1 ARG 59 HG3 -0.34 -0.03 0.06 -0.04 1.67 1.32 1nsqA1 ARG 59 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1nsqA1 ARG 59 HD3 -0.12 0.04 0.00 -0.04 3.22 3.10 1nsqA1 PRO 60 HA -0.03 0.15 0.40 -0.51 4.44 4.46 1nsqA1 PRO 60 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1nsqA1 PRO 60 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1nsqA1 PRO 60 HG2 0.10 -0.04 0.11 -0.04 2.03 2.17 1nsqA1 PRO 60 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 1nsqA1 PRO 60 HD2 -0.12 0.05 0.27 -0.04 3.68 3.84 1nsqA1 PRO 60 HD3 -0.06 0.22 0.24 -0.04 3.65 4.00 1nsqA1 PHE 61 H -0.38 0.09 -0.23 -0.55 8.34 7.27 1nsqA1 PHE 61 HA 0.03 0.14 0.56 -0.75 4.62 4.59 1nsqA1 PHE 61 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1nsqA1 PHE 61 HB3 0.02 0.02 0.03 -0.04 3.06 3.08 1nsqA1 PHE 61 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.01 1nsqA1 PHE 61 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 1nsqA1 PHE 61 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 1nsqA1 PHE 62 H -0.29 0.31 -0.42 -0.55 8.34 7.39 1nsqA1 PHE 62 HA -0.02 -0.05 0.24 -0.75 4.62 4.04 1nsqA1 PHE 62 HB2 -0.27 0.18 0.06 -0.04 3.15 3.07 1nsqA1 PHE 62 HB3 -0.12 0.18 0.04 -0.04 3.06 3.11 1nsqA1 PHE 62 HD2 -0.00 -0.01 -0.17 -0.04 7.28 7.06 1nsqA1 PHE 62 HE2 0.12 0.02 -0.14 -0.04 7.38 7.34 1nsqA1 PHE 62 HZ 0.10 0.00 -0.08 -0.04 7.32 7.30 1nsqA1 PRO 63 HA -0.17 0.03 0.45 -0.51 4.44 4.24 1nsqA1 PRO 63 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1nsqA1 PRO 63 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 1nsqA1 PRO 63 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 1nsqA1 PRO 63 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 1nsqA1 PRO 63 HD2 0.11 0.17 -0.22 -0.04 3.68 3.70 1nsqA1 PRO 63 HD3 0.29 0.17 0.02 -0.04 3.65 4.09 1nsqA1 GLY 64 H 0.05 0.29 -0.27 -0.55 8.43 7.96 1nsqA1 GLY 64 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 1nsqA1 GLY 64 HA3 0.05 0.05 0.31 -0.51 4.01 3.91 1nsqA1 LEU 65 H 0.03 0.55 -0.11 -0.55 8.37 8.29 1nsqA1 LEU 65 HA 0.03 0.02 0.41 -0.75 4.35 4.06 1nsqA1 LEU 65 HB2 0.06 -0.05 0.01 -0.04 1.64 1.63 1nsqA1 LEU 65 HB3 -0.08 0.18 0.10 -0.04 1.64 1.81 1nsqA1 LEU 65 HG -0.58 0.01 -0.26 -0.04 1.64 0.77 1nsqA1 LEU 65 HD13 -0.15 -0.01 -0.00 -0.04 0.93 0.72 1nsqA1 LEU 65 HD23 -0.30 -0.01 -0.06 -0.04 0.89 0.48 1nsqA1 VAL 66 H -0.23 0.52 -0.14 -0.55 8.24 7.84 1nsqA1 VAL 66 HA -0.01 0.03 0.38 -0.75 4.13 3.77 1nsqA1 VAL 66 HB -0.21 0.11 0.09 -0.04 2.12 2.06 1nsqA1 VAL 66 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1nsqA1 VAL 66 HG23 -0.58 0.04 -0.10 -0.04 0.95 0.27 1nsqA1 ASN 67 H -0.01 0.51 -0.14 -0.55 8.53 8.34 1nsqA1 ASN 67 HA 0.04 0.01 0.35 -0.75 4.76 4.40 1nsqA1 ASN 67 HB2 0.05 0.11 0.15 -0.04 2.88 3.14 1nsqA1 ASN 67 HB3 0.06 -0.03 -0.02 -0.04 2.79 2.77 1nsqA1 ASN 67 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1nsqA1 ASN 67 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 1nsqA1 TYR 68 H 0.13 0.41 -0.29 -0.55 8.29 8.00 1nsqA1 TYR 68 HA 0.02 0.05 0.50 -0.75 4.56 4.38 1nsqA1 TYR 68 HB2 -0.00 -0.00 0.12 -0.04 3.06 3.13 1nsqA1 TYR 68 HB3 -0.02 0.12 0.20 -0.04 2.98 3.23 1nsqA1 TYR 68 HD2 -0.00 0.02 0.00 -0.04 7.15 7.13 1nsqA1 TYR 68 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1nsqA1 MET 69 H 0.04 0.60 -0.00 -0.55 8.47 8.56 1nsqA1 MET 69 HA -0.28 0.00 0.48 -0.75 4.52 3.97 1nsqA1 MET 69 HB2 0.14 0.07 0.12 -0.04 2.15 2.44 1nsqA1 MET 69 HB3 0.15 -0.06 0.08 -0.04 2.03 2.16 1nsqA1 MET 69 HG2 0.18 0.11 0.08 -0.04 2.63 2.96 1nsqA1 MET 69 HG3 0.37 -0.05 -0.02 -0.04 2.56 2.83 1nsqA1 MET 69 HE3 0.15 0.00 -0.05 -0.04 2.10 2.16 1nsqA1 ASN 70 H -0.01 0.23 -0.74 -0.55 8.53 7.46 1nsqA1 ASN 70 HA 0.12 0.19 0.70 -0.75 4.76 5.01 1nsqA1 ASN 70 HB2 0.10 -0.07 -0.05 -0.04 2.88 2.82 1nsqA1 ASN 70 HB3 0.09 0.08 0.08 -0.04 2.79 3.00 1nsqA1 ASN 70 HD21 0.17 -0.17 0.05 -0.04 7.03 7.04 1nsqA1 ASN 70 HD22 0.29 0.65 0.19 -0.04 7.74 8.83 1nsqA1 SER 71 H -0.18 0.47 -0.33 -0.55 8.46 7.87 1nsqA1 SER 71 HA 0.23 0.09 0.60 -0.75 4.49 4.65 1nsqA1 SER 71 HB2 0.05 -0.11 0.19 -0.04 3.95 4.04 1nsqA1 SER 71 HB3 0.02 0.09 0.19 -0.04 3.93 4.19 1nsqA1 GLY 72 H -0.55 0.35 -0.19 -0.55 8.43 7.49 1nsqA1 GLY 72 HA2 -1.16 0.08 0.50 -0.51 4.01 2.92 1nsqA1 GLY 72 HA3 -0.50 -0.01 0.35 -0.51 4.01 3.34 1nsqA1 PRO 73 HA -0.77 0.07 0.67 -0.51 4.44 3.91 1nsqA1 PRO 73 HB2 -0.44 0.01 -0.10 -0.04 2.28 1.70 1nsqA1 PRO 73 HB3 -0.79 -0.01 -0.05 -0.04 2.02 1.13 1nsqA1 PRO 73 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 1nsqA1 PRO 73 HG3 -0.28 0.02 0.03 -0.04 2.03 1.76 1nsqA1 PRO 73 HD2 -0.32 0.09 0.18 -0.04 3.68 3.59 1nsqA1 PRO 73 HD3 -0.75 0.13 0.22 -0.04 3.65 3.21 1nsqA1 VAL 74 H -0.27 0.70 0.48 -0.55 8.24 8.60 1nsqA1 VAL 74 HA -0.08 0.21 0.82 -0.75 4.13 4.32 1nsqA1 VAL 74 HB -0.13 0.07 0.04 -0.04 2.12 2.06 1nsqA1 VAL 74 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 1nsqA1 VAL 74 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.84 1nsqA1 VAL 75 H -0.04 0.52 0.21 -0.55 8.24 8.37 1nsqA1 VAL 75 HA 0.12 0.39 1.22 -0.75 4.13 5.10 1nsqA1 VAL 75 HB 0.01 -0.14 0.26 -0.04 2.12 2.22 1nsqA1 VAL 75 HG13 0.05 0.03 -0.02 -0.04 0.97 0.99 1nsqA1 VAL 75 HG23 0.17 -0.01 -0.11 -0.04 0.95 0.96 1nsqA1 PRO 76 HA -0.41 0.11 0.85 -0.51 4.44 4.49 1nsqA1 PRO 76 HB2 0.13 0.03 -0.08 -0.04 2.28 2.33 1nsqA1 PRO 76 HB3 -0.40 -0.01 0.00 -0.04 2.02 1.57 1nsqA1 PRO 76 HG2 0.03 -0.01 0.01 -0.04 2.03 2.01 1nsqA1 PRO 76 HG3 0.18 0.02 -0.06 -0.04 2.03 2.13 1nsqA1 PRO 76 HD2 0.07 0.31 0.14 -0.04 3.68 4.16 1nsqA1 PRO 76 HD3 -0.03 0.04 -0.31 -0.04 3.65 3.32 1nsqA1 MET 77 H -0.37 0.57 0.40 -0.55 8.47 8.52 1nsqA1 MET 77 HA 0.10 0.10 0.46 -0.75 4.52 4.43 1nsqA1 MET 77 HB2 -0.33 0.00 0.18 -0.04 2.15 1.96 1nsqA1 MET 77 HB3 -0.06 0.01 0.14 -0.04 2.03 2.08 1nsqA1 MET 77 HG2 -0.08 0.10 -0.13 -0.04 2.63 2.47 1nsqA1 MET 77 HG3 0.04 -0.10 -0.06 -0.04 2.56 2.40 1nsqA1 MET 77 HE3 0.07 -0.01 -0.13 -0.04 2.10 1.98 1nsqA1 VAL 78 H -0.38 0.50 0.37 -0.55 8.24 8.17 1nsqA1 VAL 78 HA -0.04 0.29 1.17 -0.75 4.13 4.80 1nsqA1 VAL 78 HB -0.32 -0.11 0.10 -0.04 2.12 1.75 1nsqA1 VAL 78 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1nsqA1 VAL 78 HG23 -0.18 -0.00 -0.20 -0.04 0.95 0.52 1nsqA1 TRP 79 H 0.09 0.42 0.32 -0.55 7.97 8.24 1nsqA1 TRP 79 HA -0.02 0.28 1.01 -0.75 4.62 5.12 1nsqA1 TRP 79 HB2 -0.29 -0.06 -0.01 -0.04 3.23 2.83 1nsqA1 TRP 79 HB3 -0.12 0.03 -0.10 -0.04 3.23 3.01 1nsqA1 TRP 79 HD1 -0.48 -0.04 -0.23 -0.04 7.22 6.44 1nsqA1 TRP 79 HE1 -0.35 0.01 -0.13 -0.04 10.20 9.68 1nsqA1 TRP 79 HE3 0.21 -0.01 -0.61 -0.04 7.59 7.13 1nsqA1 TRP 79 HZ2 0.04 -0.03 -0.02 -0.04 7.44 7.39 1nsqA1 TRP 79 HZ3 0.23 0.23 -0.30 -0.04 7.13 7.25 1nsqA1 TRP 79 HH2 0.15 0.02 -0.05 -0.04 7.19 7.27 1nsqA1 GLU 80 H 0.29 0.65 0.34 -0.55 8.60 9.34 1nsqA1 GLU 80 HA 0.09 0.27 1.19 -0.75 4.29 5.08 1nsqA1 GLU 80 HB2 0.04 -0.05 -0.11 -0.04 2.09 1.93 1nsqA1 GLU 80 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 1nsqA1 GLU 80 HG2 0.06 0.06 -0.23 -0.04 2.34 2.19 1nsqA1 GLU 80 HG3 0.03 0.17 -0.18 -0.04 2.34 2.33 1nsqA1 GLY 81 H 0.12 0.61 0.17 -0.55 8.43 8.79 1nsqA1 GLY 81 HA2 0.32 0.17 0.46 -0.51 4.01 4.46 1nsqA1 GLY 81 HA3 0.72 0.08 0.41 -0.51 4.01 4.71 1nsqA1 LEU 82 H 0.46 0.19 0.14 -0.55 8.37 8.62 1nsqA1 LEU 82 HA 0.09 0.16 0.37 -0.75 4.35 4.22 1nsqA1 LEU 82 HB2 0.14 -0.02 0.10 -0.04 1.64 1.82 1nsqA1 LEU 82 HB3 0.38 0.08 0.14 -0.04 1.64 2.20 1nsqA1 LEU 82 HG 0.13 0.02 -0.21 -0.04 1.64 1.54 1nsqA1 LEU 82 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 1nsqA1 LEU 82 HD23 0.14 0.01 -0.00 -0.04 0.89 1.00 1nsqA1 ASN 83 H 0.09 0.23 0.28 -0.55 8.53 8.58 1nsqA1 ASN 83 HA 0.07 -0.04 0.36 -0.75 4.76 4.39 1nsqA1 ASN 83 HB2 0.13 0.09 -0.48 -0.04 2.88 2.58 1nsqA1 ASN 83 HB3 0.11 -0.05 0.19 -0.04 2.79 3.00 1nsqA1 ASN 83 HD21 0.04 0.04 0.05 -0.04 7.03 7.12 1nsqA1 ASN 83 HD22 0.05 -0.15 0.11 -0.04 7.74 7.70 1nsqA1 VAL 84 H 0.07 0.48 -0.38 -0.55 8.24 7.86 1nsqA1 VAL 84 HA -0.26 0.09 0.08 -0.75 4.13 3.29 1nsqA1 VAL 84 HB -0.20 0.09 -0.26 -0.04 2.12 1.71 1nsqA1 VAL 84 HG13 -0.03 0.03 -0.32 -0.04 0.97 0.61 1nsqA1 VAL 84 HG23 -0.92 -0.00 -0.27 -0.04 0.95 -0.29 1nsqA1 VAL 85 H 0.00 0.06 -0.33 -0.55 8.24 7.42 1nsqA1 VAL 85 HA 0.00 0.10 0.26 -0.75 4.13 3.74 1nsqA1 VAL 85 HB 0.03 -0.10 -0.01 -0.04 2.12 1.99 1nsqA1 VAL 85 HG13 0.04 -0.02 -0.40 -0.04 0.97 0.55 1nsqA1 VAL 85 HG23 0.03 -0.04 -0.10 -0.04 0.95 0.80 1nsqA1 LYS 86 H 0.03 0.05 -0.15 -0.55 8.42 7.80 1nsqA1 LYS 86 HA 0.03 0.11 0.37 -0.75 4.32 4.08 1nsqA1 LYS 86 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 1nsqA1 LYS 86 HB3 0.05 0.08 0.12 -0.04 1.79 1.99 1nsqA1 LYS 86 HG2 0.04 0.04 -0.23 -0.04 1.46 1.27 1nsqA1 LYS 86 HG3 0.03 0.01 0.03 -0.04 1.46 1.48 1nsqA1 LYS 86 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1nsqA1 LYS 86 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1nsqA1 LYS 86 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 1nsqA1 LYS 86 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1nsqA1 THR 87 H 0.06 0.62 -0.04 -0.55 8.28 8.38 1nsqA1 THR 87 HA 0.07 0.03 0.44 -0.75 4.39 4.17 1nsqA1 THR 87 HB 0.25 0.03 -0.10 -0.04 4.32 4.47 1nsqA1 THR 87 HG23 0.20 0.01 -0.09 -0.04 1.22 1.30 1nsqA1 GLY 88 H -0.00 0.48 -0.44 -0.55 8.43 7.92 1nsqA1 GLY 88 HA2 0.14 -0.02 0.26 -0.51 4.01 3.88 1nsqA1 GLY 88 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 1nsqA1 ARG 89 H 0.03 0.44 -0.23 -0.55 8.46 8.15 1nsqA1 ARG 89 HA 0.04 0.06 0.34 -0.75 4.34 4.03 1nsqA1 ARG 89 HB2 0.03 0.12 0.15 -0.04 1.90 2.16 1nsqA1 ARG 89 HB3 0.03 -0.06 -0.04 -0.04 1.80 1.68 1nsqA1 ARG 89 HG2 0.04 -0.00 -0.03 -0.04 1.67 1.64 1nsqA1 ARG 89 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1nsqA1 ARG 89 HD2 0.04 -0.08 0.04 -0.04 3.22 3.17 1nsqA1 ARG 89 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1nsqA1 GLN 90 H 0.03 0.40 -0.20 -0.55 8.47 8.14 1nsqA1 GLN 90 HA 0.00 -0.03 0.38 -0.75 4.36 3.96 1nsqA1 GLN 90 HB2 0.02 -0.02 0.10 -0.04 2.15 2.20 1nsqA1 GLN 90 HB3 0.02 0.14 0.16 -0.04 2.02 2.30 1nsqA1 GLN 90 HG2 -0.01 0.04 -0.21 -0.04 2.40 2.17 1nsqA1 GLN 90 HG3 -0.00 -0.06 0.00 -0.04 2.39 2.29 1nsqA1 GLN 90 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1nsqA1 GLN 90 HE22 -0.01 0.07 -0.08 -0.04 7.69 7.63 1nsqA1 MET 91 H -0.01 0.55 -0.19 -0.55 8.47 8.27 1nsqA1 MET 91 HA -0.08 0.03 0.38 -0.75 4.52 4.10 1nsqA1 MET 91 HB2 -0.15 0.14 0.09 -0.04 2.15 2.20 1nsqA1 MET 91 HB3 -0.28 -0.07 -0.00 -0.04 2.03 1.63 1nsqA1 MET 91 HG2 -0.15 -0.02 -0.01 -0.04 2.63 2.41 1nsqA1 MET 91 HG3 -0.05 0.12 0.02 -0.04 2.56 2.61 1nsqA1 MET 91 HE3 -0.77 0.01 -0.18 -0.04 2.10 1.13 1nsqA1 LEU 92 H 0.02 0.43 -0.26 -0.55 8.37 8.01 1nsqA1 LEU 92 HA 0.03 -0.11 0.53 -0.75 4.35 4.04 1nsqA1 LEU 92 HB2 0.04 0.25 0.10 -0.04 1.64 1.98 1nsqA1 LEU 92 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.56 1nsqA1 LEU 92 HG 0.08 0.22 -0.05 -0.04 1.64 1.86 1nsqA1 LEU 92 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.73 1nsqA1 LEU 92 HD23 0.15 -0.06 -0.07 -0.04 0.89 0.86 1nsqA1 GLY 93 H 0.00 0.45 -0.14 -0.55 8.43 8.19 1nsqA1 GLY 93 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1nsqA1 GLY 93 HA3 -0.01 -0.00 0.69 -0.51 4.01 4.18 1nsqA1 ALA 94 H -0.00 0.05 0.02 -0.55 8.40 7.92 1nsqA1 ALA 94 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1nsqA1 ALA 94 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.29 1nsqA1 THR 95 H 0.01 0.07 0.10 -0.55 8.28 7.92 1nsqA1 THR 95 HA 0.02 0.18 0.35 -0.75 4.39 4.19 1nsqA1 THR 95 HB 0.01 -0.11 0.11 -0.04 4.32 4.30 1nsqA1 THR 95 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1nsqA1 ASN 96 H -0.00 0.02 -0.19 -0.55 8.53 7.81 1nsqA1 ASN 96 HA -0.01 0.11 0.61 -0.75 4.76 4.71 1nsqA1 ASN 96 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 1nsqA1 ASN 96 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.82 1nsqA1 ASN 96 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1nsqA1 ASN 96 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1nsqA1 PRO 97 HA -0.00 0.08 0.16 -0.51 4.44 4.17 1nsqA1 PRO 97 HB2 -0.00 0.18 -0.25 -0.04 2.28 2.16 1nsqA1 PRO 97 HB3 0.00 0.26 -0.27 -0.04 2.02 1.97 1nsqA1 PRO 97 HG2 0.00 -0.01 -0.52 -0.04 2.03 1.46 1nsqA1 PRO 97 HG3 0.01 0.13 -0.14 -0.04 2.03 1.99 1nsqA1 PRO 97 HD2 -0.01 -0.10 -0.15 -0.04 3.68 3.37 1nsqA1 PRO 97 HD3 -0.01 0.42 0.25 -0.04 3.65 4.28 1nsqA1 ALA 98 H -0.01 0.03 -0.27 -0.55 8.40 7.60 1nsqA1 ALA 98 HA -0.01 0.17 0.41 -0.75 4.34 4.15 1nsqA1 ALA 98 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1nsqA1 ASP 99 H -0.01 0.38 -0.39 -0.55 8.40 7.84 1nsqA1 ASP 99 HA -0.01 0.13 0.69 -0.75 4.63 4.68 1nsqA1 ASP 99 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1nsqA1 ASP 99 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 1nsqA1 SER 100 H -0.01 0.34 -0.36 -0.55 8.46 7.88 1nsqA1 SER 100 HA -0.02 -0.20 0.59 -0.75 4.49 4.11 1nsqA1 SER 100 HB2 -0.02 0.30 -0.05 -0.04 3.95 4.14 1nsqA1 SER 100 HB3 -0.03 -0.13 -0.05 -0.04 3.93 3.68 1nsqA1 LEU 101 H -0.03 0.02 0.18 -0.55 8.37 8.00 1nsqA1 LEU 101 HA -0.03 0.20 0.48 -0.75 4.35 4.25 1nsqA1 LEU 101 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.61 1nsqA1 LEU 101 HB3 -0.03 0.09 0.10 -0.04 1.64 1.75 1nsqA1 LEU 101 HG -0.02 -0.01 0.09 -0.04 1.64 1.65 1nsqA1 LEU 101 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1nsqA1 LEU 101 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1nsqA1 PRO 102 HA -0.09 0.06 0.38 -0.51 4.44 4.28 1nsqA1 PRO 102 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.23 1nsqA1 PRO 102 HB3 -0.07 0.03 0.06 -0.04 2.02 2.01 1nsqA1 PRO 102 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 1nsqA1 PRO 102 HG3 -0.05 0.14 0.06 -0.04 2.03 2.14 1nsqA1 PRO 102 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 1nsqA1 PRO 102 HD3 -0.04 0.24 0.20 -0.04 3.65 4.01 1nsqA1 GLY 103 H -0.14 0.18 0.11 -0.55 8.43 8.04 1nsqA1 GLY 103 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.69 1nsqA1 GLY 103 HA3 -0.08 0.16 0.71 -0.51 4.01 4.29 1nsqA1 THR 104 H -0.09 0.38 -0.22 -0.55 8.28 7.80 1nsqA1 THR 104 HA -0.08 0.27 0.74 -0.75 4.39 4.57 1nsqA1 THR 104 HB -0.04 0.10 -0.38 -0.04 4.32 3.97 1nsqA1 THR 104 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 1nsqA1 ILE 105 H -0.04 0.67 0.29 -0.55 8.25 8.63 1nsqA1 ILE 105 HA 0.01 0.03 0.40 -0.75 4.18 3.86 1nsqA1 ILE 105 HB 0.05 0.06 0.19 -0.04 1.89 2.15 1nsqA1 ILE 105 HG12 0.12 -0.04 -0.01 -0.04 1.49 1.52 1nsqA1 ILE 105 HG13 -0.03 0.11 0.02 -0.04 1.21 1.27 1nsqA1 ILE 105 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.92 1nsqA1 ILE 105 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 1nsqA1 ARG 106 H 0.01 0.68 0.09 -0.55 8.46 8.69 1nsqA1 ARG 106 HA 0.06 0.00 0.39 -0.75 4.34 4.04 1nsqA1 ARG 106 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 1nsqA1 ARG 106 HB3 0.01 -0.08 -0.06 -0.04 1.80 1.63 1nsqA1 ARG 106 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.56 1nsqA1 ARG 106 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 1nsqA1 ARG 106 HD2 0.02 0.26 -0.22 -0.04 3.22 3.24 1nsqA1 ARG 106 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 1nsqA1 GLY 107 H -0.05 0.05 -0.38 -0.55 8.43 7.49 1nsqA1 GLY 107 HA2 -0.05 0.21 0.22 -0.51 4.01 3.88 1nsqA1 GLY 107 HA3 -0.07 0.15 -0.11 -0.51 4.01 3.46 1nsqA1 ASP 108 H -0.24 0.44 -0.28 -0.55 8.40 7.78 1nsqA1 ASP 108 HA -0.24 0.07 0.63 -0.75 4.63 4.33 1nsqA1 ASP 108 HB2 -1.03 0.12 0.05 -0.04 2.71 1.81 1nsqA1 ASP 108 HB3 -0.95 -0.06 -0.01 -0.04 2.70 1.64 1nsqA1 PHE 109 H -0.10 0.38 -0.14 -0.55 8.34 7.93 1nsqA1 PHE 109 HA -0.01 0.25 1.17 -0.75 4.62 5.29 1nsqA1 PHE 109 HB2 -0.00 0.09 -0.00 -0.04 3.15 3.19 1nsqA1 PHE 109 HB3 -0.00 -0.08 0.09 -0.04 3.06 3.02 1nsqA1 PHE 109 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.24 1nsqA1 PHE 109 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.22 1nsqA1 PHE 109 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.16 1nsqA1 CYS 110 H 0.05 0.57 0.05 -0.55 8.50 8.63 1nsqA1 CYS 110 HA 0.06 0.10 0.62 -0.75 4.58 4.61 1nsqA1 CYS 110 HB2 0.04 -0.03 0.23 -0.04 2.97 3.16 1nsqA1 CYS 110 HB3 0.08 0.04 -0.16 -0.04 2.97 2.89 1nsqA1 ILE 111 H 0.01 0.05 0.17 -0.55 8.25 7.93 1nsqA1 ILE 111 HA 0.00 0.35 1.06 -0.75 4.18 4.84 1nsqA1 ILE 111 HB 0.00 -0.07 0.08 -0.04 1.89 1.85 1nsqA1 ILE 111 HG12 0.00 0.07 -0.15 -0.04 1.49 1.37 1nsqA1 ILE 111 HG13 0.01 -0.02 -0.58 -0.04 1.21 0.59 1nsqA1 ILE 111 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.66 1nsqA1 ILE 111 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 1nsqA1 GLN 112 H -0.01 0.11 0.16 -0.55 8.47 8.19 1nsqA1 GLN 112 HA -0.02 0.17 0.89 -0.75 4.36 4.64 1nsqA1 GLN 112 HB2 -0.03 0.07 0.03 -0.04 2.15 2.19 1nsqA1 GLN 112 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1nsqA1 GLN 112 HG2 -0.05 -0.21 0.00 -0.04 2.40 2.10 1nsqA1 GLN 112 HG3 -0.03 0.07 0.06 -0.04 2.39 2.45 1nsqA1 GLN 112 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.92 1nsqA1 GLN 112 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 1nsqA1 VAL 113 H -0.04 0.15 0.16 -0.55 8.24 7.96 1nsqA1 VAL 113 HA -0.03 0.26 0.31 -0.75 4.13 3.92 1nsqA1 VAL 113 HB -0.03 -0.04 0.13 -0.04 2.12 2.13 1nsqA1 VAL 113 HG13 -0.07 -0.00 0.03 -0.04 0.97 0.89 1nsqA1 VAL 113 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.81 1nsqA1 GLY 114 H -0.08 0.05 -0.19 -0.55 8.43 7.66 1nsqA1 GLY 114 HA2 -0.14 0.11 0.38 -0.51 4.01 3.86 1nsqA1 GLY 114 HA3 -0.16 0.01 0.26 -0.51 4.01 3.61 1nsqA1 ARG 115 H -0.07 0.40 -0.60 -0.55 8.46 7.64 1nsqA1 ARG 115 HA -0.06 0.09 0.65 -0.75 4.34 4.26 1nsqA1 ARG 115 HB2 -0.04 -0.06 0.15 -0.04 1.90 1.90 1nsqA1 ARG 115 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.93 1nsqA1 ARG 115 HG2 -0.17 -0.09 -0.42 -0.04 1.67 0.95 1nsqA1 ARG 115 HG3 -0.07 0.01 -0.03 -0.04 1.67 1.53 1nsqA1 ARG 115 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 1nsqA1 ARG 115 HD3 -0.39 0.22 0.15 -0.04 3.22 3.16 1nsqA1 ASN 116 H 0.01 0.23 -0.13 -0.55 8.53 8.10 1nsqA1 ASN 116 HA 0.02 0.19 0.67 -0.75 4.76 4.89 1nsqA1 ASN 116 HB2 0.02 0.08 0.18 -0.04 2.88 3.12 1nsqA1 ASN 116 HB3 0.00 -0.01 0.07 -0.04 2.79 2.81 1nsqA1 ASN 116 HD21 0.04 -0.09 0.07 -0.04 7.03 7.01 1nsqA1 ASN 116 HD22 0.02 0.32 0.19 -0.04 7.74 8.23 1nsqA1 ILE 117 H 0.05 0.07 -0.51 -0.55 8.25 7.31 1nsqA1 ILE 117 HA 0.05 -0.18 0.22 -0.75 4.18 3.53 1nsqA1 ILE 117 HB 0.03 -0.10 0.02 -0.04 1.89 1.80 1nsqA1 ILE 117 HG12 0.07 0.03 -0.62 -0.04 1.49 0.93 1nsqA1 ILE 117 HG13 0.06 0.06 -0.27 -0.04 1.21 1.02 1nsqA1 ILE 117 HG23 0.04 0.03 -0.19 -0.04 0.93 0.77 1nsqA1 ILE 117 HD13 0.13 0.03 -0.24 -0.04 0.88 0.76 1nsqA1 ILE 118 H 0.04 0.79 0.00 -0.55 8.25 8.54 1nsqA1 ILE 118 HA -0.01 0.21 0.87 -0.75 4.18 4.50 1nsqA1 ILE 118 HB 0.04 -0.04 -0.37 -0.04 1.89 1.47 1nsqA1 ILE 118 HG12 -0.00 0.05 0.04 -0.04 1.49 1.53 1nsqA1 ILE 118 HG13 -0.03 0.04 -0.15 -0.04 1.21 1.03 1nsqA1 ILE 118 HG23 0.06 0.05 -0.03 -0.04 0.93 0.97 1nsqA1 ILE 118 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 1nsqA1 GLY 120 HA2 -0.02 0.10 0.44 -0.51 4.01 4.03 1nsqA1 GLY 120 HA3 0.03 -0.01 0.15 -0.51 4.01 3.66 1nsqA1 SER 121 H 0.10 0.21 0.23 -0.55 8.46 8.46 1nsqA1 SER 121 HA 0.12 0.03 0.43 -0.75 4.49 4.32 1nsqA1 SER 121 HB2 0.09 -0.04 0.16 -0.04 3.95 4.12 1nsqA1 SER 121 HB3 0.09 -0.11 0.07 -0.04 3.93 3.95 1nsqA1 ASP 122 H 0.06 0.06 0.21 -0.55 8.40 8.19 1nsqA1 ASP 122 HA 0.05 0.31 0.78 -0.75 4.63 5.02 1nsqA1 ASP 122 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 1nsqA1 ASP 122 HB3 0.05 0.12 0.12 -0.04 2.70 2.95 1nsqA1 ALA 123 H 0.05 0.14 -0.04 -0.55 8.40 8.00 1nsqA1 ALA 123 HA 0.03 0.20 0.58 -0.75 4.34 4.40 1nsqA1 ALA 123 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1nsqA1 VAL 124 H 0.03 0.23 0.17 -0.55 8.24 8.12 1nsqA1 VAL 124 HA 0.03 0.16 0.47 -0.75 4.13 4.04 1nsqA1 VAL 124 HB 0.02 -0.02 0.20 -0.04 2.12 2.28 1nsqA1 VAL 124 HG13 0.02 0.03 0.00 -0.04 0.97 0.99 1nsqA1 VAL 124 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 1nsqA1 GLU 125 H 0.02 0.08 -0.07 -0.55 8.60 8.09 1nsqA1 GLU 125 HA 0.02 0.12 0.32 -0.75 4.29 4.00 1nsqA1 GLU 125 HB2 0.02 -0.07 0.08 -0.04 2.09 2.07 1nsqA1 GLU 125 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1nsqA1 GLU 125 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 1nsqA1 GLU 125 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1nsqA1 SER 126 H 0.03 0.04 -0.17 -0.55 8.46 7.81 1nsqA1 SER 126 HA 0.02 0.14 0.59 -0.75 4.49 4.48 1nsqA1 SER 126 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 1nsqA1 SER 126 HB3 0.02 0.05 0.09 -0.04 3.93 4.06 1nsqA1 ALA 127 H 0.05 0.51 -0.17 -0.55 8.40 8.25 1nsqA1 ALA 127 HA 0.11 -0.03 0.49 -0.75 4.34 4.15 1nsqA1 ALA 127 HB3 0.07 0.03 0.20 -0.04 1.41 1.67 1nsqA1 GLU 128 H 0.04 0.50 -0.10 -0.55 8.60 8.49 1nsqA1 GLU 128 HA 0.04 0.04 0.37 -0.75 4.29 3.99 1nsqA1 GLU 128 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 1nsqA1 GLU 128 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1nsqA1 GLU 128 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1nsqA1 GLU 128 HG3 0.03 0.18 0.10 -0.04 2.34 2.61 1nsqA1 LYS 129 H 0.03 0.30 -0.21 -0.55 8.42 7.98 1nsqA1 LYS 129 HA 0.02 0.04 0.40 -0.75 4.32 4.03 1nsqA1 LYS 129 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1nsqA1 LYS 129 HB3 0.01 0.05 0.21 -0.04 1.79 2.03 1nsqA1 LYS 129 HG2 0.00 0.03 -0.25 -0.04 1.46 1.20 1nsqA1 LYS 129 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1nsqA1 LYS 129 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1nsqA1 LYS 129 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1nsqA1 LYS 129 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 1nsqA1 LYS 129 HE3 -0.00 0.01 0.08 -0.04 2.99 3.03 1nsqA1 GLU 130 H 0.02 0.60 -0.07 -0.55 8.60 8.61 1nsqA1 GLU 130 HA 0.07 0.04 0.43 -0.75 4.29 4.07 1nsqA1 GLU 130 HB2 0.01 0.02 0.20 -0.04 2.09 2.28 1nsqA1 GLU 130 HB3 -0.49 -0.02 -0.00 -0.04 1.99 1.44 1nsqA1 GLU 130 HG2 0.09 0.01 0.04 -0.04 2.34 2.44 1nsqA1 GLU 130 HG3 0.01 0.06 0.10 -0.04 2.34 2.48 1nsqA1 ILE 131 H 0.04 0.61 -0.11 -0.55 8.25 8.24 1nsqA1 ILE 131 HA 0.20 -0.00 0.32 -0.75 4.18 3.94 1nsqA1 ILE 131 HB 0.08 0.10 0.08 -0.04 1.89 2.11 1nsqA1 ILE 131 HG12 0.20 -0.03 -0.11 -0.04 1.49 1.52 1nsqA1 ILE 131 HG13 0.15 0.05 0.01 -0.04 1.21 1.37 1nsqA1 ILE 131 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.80 1nsqA1 ILE 131 HD13 0.07 -0.03 -0.27 -0.04 0.88 0.61 1nsqA1 ALA 132 H 0.05 0.37 -0.30 -0.55 8.40 7.97 1nsqA1 ALA 132 HA 0.07 0.09 0.35 -0.75 4.34 4.09 1nsqA1 ALA 132 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 1nsqA1 LEU 133 H 0.02 0.30 -0.29 -0.55 8.37 7.85 1nsqA1 LEU 133 HA -0.12 0.00 0.48 -0.75 4.35 3.96 1nsqA1 LEU 133 HB2 0.02 0.10 0.20 -0.04 1.64 1.92 1nsqA1 LEU 133 HB3 -0.42 -0.06 -0.08 -0.04 1.64 1.05 1nsqA1 LEU 133 HG -0.04 0.03 -0.02 -0.04 1.64 1.56 1nsqA1 LEU 133 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1nsqA1 LEU 133 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65 1nsqA1 TRP 134 H 0.15 0.51 -0.08 -0.55 7.97 8.00 1nsqA1 TRP 134 HA -0.22 0.08 0.61 -0.75 4.62 4.34 1nsqA1 TRP 134 HB2 -0.29 0.06 0.00 -0.04 3.23 2.96 1nsqA1 TRP 134 HB3 -0.41 -0.07 -0.06 -0.04 3.23 2.65 1nsqA1 TRP 134 HD1 -0.58 0.33 0.08 -0.04 7.22 7.00 1nsqA1 TRP 134 HE1 -0.13 -0.03 -0.06 -0.04 10.20 9.94 1nsqA1 TRP 134 HE3 -0.15 0.02 -0.06 -0.04 7.59 7.36 1nsqA1 TRP 134 HZ2 -0.56 -0.01 -0.11 -0.04 7.44 6.72 1nsqA1 TRP 134 HZ3 -0.08 -0.02 -0.11 -0.04 7.13 6.88 1nsqA1 TRP 134 HH2 -0.12 0.02 -0.09 -0.04 7.19 6.95 1nsqA1 PHE 135 H 0.23 0.66 -0.03 -0.55 8.34 8.64 1nsqA1 PHE 135 HA 0.09 0.12 0.91 -0.75 4.62 4.98 1nsqA1 PHE 135 HB2 0.09 0.08 -0.10 -0.04 3.15 3.17 1nsqA1 PHE 135 HB3 0.07 0.03 -0.10 -0.04 3.06 3.02 1nsqA1 PHE 135 HD2 0.14 -0.00 -0.12 -0.04 7.28 7.27 1nsqA1 PHE 135 HE2 0.22 -0.01 -0.31 -0.04 7.38 7.24 1nsqA1 PHE 135 HZ 0.07 0.21 -0.59 -0.04 7.32 6.97 1nsqA1 ASN 136 H 0.21 0.09 0.13 -0.55 8.53 8.42 1nsqA1 ASN 136 HA 0.07 0.22 0.66 -0.75 4.76 4.95 1nsqA1 ASN 136 HB2 0.08 -0.03 0.05 -0.04 2.88 2.94 1nsqA1 ASN 136 HB3 0.05 -0.11 0.09 -0.04 2.79 2.78 1nsqA1 ASN 136 HD21 0.01 0.04 -0.03 -0.04 7.03 7.02 1nsqA1 ASN 136 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 1nsqA1 GLU 137 H 0.05 0.18 0.16 -0.55 8.60 8.44 1nsqA1 GLU 137 HA 0.04 0.12 0.31 -0.75 4.29 4.01 1nsqA1 GLU 137 HB2 0.03 -0.05 0.06 -0.04 2.09 2.08 1nsqA1 GLU 137 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1nsqA1 GLU 137 HG2 0.03 -0.03 0.15 -0.04 2.34 2.45 1nsqA1 GLU 137 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1nsqA1 LYS 138 H 0.04 0.01 -0.20 -0.55 8.42 7.72 1nsqA1 LYS 138 HA 0.03 0.13 0.44 -0.75 4.32 4.16 1nsqA1 LYS 138 HB2 0.04 -0.01 -0.06 -0.04 1.87 1.80 1nsqA1 LYS 138 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 1nsqA1 LYS 138 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 1nsqA1 LYS 138 HG3 0.03 -0.11 0.05 -0.04 1.46 1.39 1nsqA1 LYS 138 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1nsqA1 LYS 138 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1nsqA1 LYS 138 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1nsqA1 LYS 138 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1nsqA1 GLU 139 H 0.09 0.29 -0.44 -0.55 8.60 7.99 1nsqA1 GLU 139 HA 0.06 0.13 0.64 -0.75 4.29 4.36 1nsqA1 GLU 139 HB2 0.28 0.09 0.03 -0.04 2.09 2.46 1nsqA1 GLU 139 HB3 0.26 -0.01 0.11 -0.04 1.99 2.31 1nsqA1 GLU 139 HG2 0.13 0.04 -0.04 -0.04 2.34 2.43 1nsqA1 GLU 139 HG3 0.13 -0.15 -0.00 -0.04 2.34 2.28 1nsqA1 LEU 140 H 0.01 0.29 -0.32 -0.55 8.37 7.79 1nsqA1 LEU 140 HA -0.13 0.16 0.69 -0.75 4.35 4.32 1nsqA1 LEU 140 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1nsqA1 LEU 140 HB3 -0.05 -0.00 -0.05 -0.04 1.64 1.50 1nsqA1 LEU 140 HG -0.00 0.06 -0.11 -0.04 1.64 1.54 1nsqA1 LEU 140 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1nsqA1 LEU 140 HD23 -0.26 -0.01 -0.26 -0.04 0.89 0.32 1nsqA1 VAL 141 H -0.04 0.77 0.36 -0.55 8.24 8.78 1nsqA1 VAL 141 HA 0.04 0.07 0.77 -0.75 4.13 4.25 1nsqA1 VAL 141 HB 0.00 0.07 0.13 -0.04 2.12 2.29 1nsqA1 VAL 141 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.72 1nsqA1 VAL 141 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 1nsqA1 THR 142 H 0.10 0.18 0.16 -0.55 8.28 8.17 1nsqA1 THR 142 HA 0.13 0.20 0.99 -0.75 4.39 4.96 1nsqA1 THR 142 HB 0.04 0.03 0.03 -0.04 4.32 4.37 1nsqA1 THR 142 HG23 0.04 0.01 0.03 -0.04 1.22 1.27 1nsqA1 TRP 143 H 0.02 0.40 0.19 -0.55 7.97 8.03 1nsqA1 TRP 143 HA 0.00 0.09 0.57 -0.75 4.62 4.53 1nsqA1 TRP 143 HB2 0.01 -0.07 0.04 -0.04 3.23 3.17 1nsqA1 TRP 143 HB3 -0.01 0.09 -0.20 -0.04 3.23 3.07 1nsqA1 TRP 143 HD1 -0.03 0.02 -0.37 -0.04 7.22 6.79 1nsqA1 TRP 143 HE1 -0.06 0.54 0.05 -0.04 10.20 10.69 1nsqA1 TRP 143 HE3 0.02 0.04 -0.25 -0.04 7.59 7.36 1nsqA1 TRP 143 HZ2 0.01 -0.08 0.05 -0.04 7.44 7.39 1nsqA1 TRP 143 HZ3 0.04 -0.10 -0.06 -0.04 7.13 6.97 1nsqA1 TRP 143 HH2 0.06 -0.01 0.00 -0.04 7.19 7.20 1nsqA1 THR 144 H 0.23 0.18 0.10 -0.55 8.28 8.24 1nsqA1 THR 144 HA -0.32 0.27 0.99 -0.75 4.39 4.57 1nsqA1 THR 144 HB 0.03 -0.04 0.09 -0.04 4.32 4.37 1nsqA1 THR 144 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.08 1nsqA1 PRO 145 HA 0.12 0.05 0.51 -0.51 4.44 4.62 1nsqA1 PRO 145 HB2 -0.07 -0.09 0.07 -0.04 2.28 2.15 1nsqA1 PRO 145 HB3 -0.02 0.07 0.08 -0.04 2.02 2.10 1nsqA1 PRO 145 HG2 -0.31 0.13 0.08 -0.04 2.03 1.89 1nsqA1 PRO 145 HG3 -1.12 0.07 0.04 -0.04 2.03 0.98 1nsqA1 PRO 145 HD2 -0.27 0.07 0.24 -0.04 3.68 3.68 1nsqA1 PRO 145 HD3 -0.79 0.29 0.22 -0.04 3.65 3.33 1nsqA1 ALA 146 H 0.18 0.18 0.22 -0.55 8.40 8.43 1nsqA1 ALA 146 HA 0.10 0.12 0.43 -0.75 4.34 4.24 1nsqA1 ALA 146 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 1nsqA1 ALA 147 H 0.11 0.07 -0.28 -0.55 8.40 7.75 1nsqA1 ALA 147 HA 0.30 0.20 0.69 -0.75 4.34 4.77 1nsqA1 ALA 147 HB3 0.13 0.03 0.04 -0.04 1.41 1.56 1nsqA1 LYS 148 H 0.05 0.46 -0.47 -0.55 8.42 7.91 1nsqA1 LYS 148 HA 0.04 0.05 0.32 -0.75 4.32 3.98 1nsqA1 LYS 148 HB2 -0.01 0.17 0.14 -0.04 1.87 2.13 1nsqA1 LYS 148 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 1nsqA1 LYS 148 HG2 0.10 -0.05 -0.13 -0.04 1.46 1.34 1nsqA1 LYS 148 HG3 0.07 0.02 0.06 -0.04 1.46 1.56 1nsqA1 LYS 148 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1nsqA1 LYS 148 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.54 1nsqA1 LYS 148 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.83 1nsqA1 LYS 148 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.93 1nsqA1 ASP 149 H -0.07 0.18 -0.17 -0.55 8.40 7.78 1nsqA1 ASP 149 HA -0.16 0.18 0.63 -0.75 4.63 4.53 1nsqA1 ASP 149 HB2 -0.44 0.00 0.04 -0.04 2.71 2.27 1nsqA1 ASP 149 HB3 -0.51 0.04 0.14 -0.04 2.70 2.33 1nsqA1 TRP 150 H 0.04 0.52 -0.33 -0.55 7.97 7.65 1nsqA1 TRP 150 HA -0.03 0.15 0.78 -0.75 4.62 4.77 1nsqA1 TRP 150 HB2 -0.03 0.10 0.08 -0.04 3.23 3.34 1nsqA1 TRP 150 HB3 -0.03 -0.02 0.13 -0.04 3.23 3.26 1nsqA1 TRP 150 HD1 -0.00 -0.00 -0.00 -0.04 7.22 7.17 1nsqA1 TRP 150 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 1nsqA1 TRP 150 HE3 -0.02 0.03 0.05 -0.04 7.59 7.61 1nsqA1 TRP 150 HZ2 0.00 -0.03 -0.02 -0.04 7.44 7.35 1nsqA1 TRP 150 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1nsqA1 TRP 150 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.11 1nsqA1 ILE 151 H -0.02 0.23 -0.08 -0.55 8.25 7.83 1nsqA1 ILE 151 HA -0.13 0.19 0.91 -0.75 4.18 4.39 1nsqA1 ILE 151 HB -0.26 0.01 0.14 -0.04 1.89 1.74 1nsqA1 ILE 151 HG12 -0.13 0.06 0.01 -0.04 1.49 1.39 1nsqA1 ILE 151 HG13 -0.00 -0.04 -0.28 -0.04 1.21 0.85 1nsqA1 ILE 151 HG23 -0.72 0.02 0.01 -0.04 0.93 0.19 1nsqA1 ILE 151 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1nsqA1 TYR 152 H -0.03 0.39 0.19 -0.55 8.29 8.29 1nsqA1 TYR 152 HA -0.03 0.16 0.95 -0.75 4.56 4.87 1nsqA1 TYR 152 HB2 -0.06 0.10 0.10 -0.04 3.06 3.16 1nsqA1 TYR 152 HB3 -0.04 -0.12 0.02 -0.04 2.98 2.80 1nsqA1 TYR 152 HD2 -0.03 0.00 0.05 -0.04 7.15 7.14 1nsqA1 TYR 152 HE2 0.01 0.02 0.07 -0.04 6.85 6.90 1nsqA1 GLU 153 H 0.11 0.12 0.05 -0.55 8.60 8.34 1nsqA1 GLU 153 HA -0.03 0.18 0.29 -0.75 4.29 3.98 1nsqA1 GLU 153 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1nsqA1 GLU 153 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1nsqA1 GLU 153 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1nsqA1 GLU 153 HG3 0.03 0.01 0.03 -0.04 2.34 2.38