============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 10 1.000 45.831 26.109 12.545 -99.200 -91.000 PHE 16 1.000 42.444 41.732 10.465 -99.200 -91.000 HIS 25 0.900 45.707 52.138 0.082 -99.200 -91.000 TRP 38 1.040 57.005 39.835 14.260 -99.200 -91.000 TRP6 38 1.020 56.036 37.879 15.160 -99.200 -91.000 PHE 45 1.000 54.184 33.506 7.622 -99.200 -91.000 TYR 50 0.840 47.191 40.640 5.845 -99.200 -91.000 HIS 51 0.900 42.802 37.139 0.183 -99.200 -91.000 TYR 62 0.840 44.012 30.297 2.516 -99.200 -91.000 TRP 65 1.040 50.158 29.845 10.418 -99.200 -91.000 TRP6 65 1.020 52.090 30.630 11.539 -99.200 -91.000 TYR 71 0.840 47.697 30.270 14.576 -99.200 -91.000 PHE 75 1.000 50.935 35.028 14.927 -99.200 -91.000 PHE 102 1.000 41.970 29.865 14.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5qA1 ALA 2 HA -0.06 -0.09 0.12 -0.75 4.34 3.56 1n5qA1 ALA 2 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.26 1n5qA1 GLU 3 H -0.03 0.04 0.07 -0.55 8.60 8.14 1n5qA1 GLU 3 HA -0.02 0.07 0.54 -0.75 4.29 4.12 1n5qA1 GLU 3 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 1n5qA1 GLU 3 HB3 -0.01 -0.15 -0.15 -0.04 1.99 1.63 1n5qA1 GLU 3 HG2 -0.02 0.05 0.05 -0.04 2.34 2.39 1n5qA1 GLU 3 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 1n5qA1 VAL 4 H -0.01 0.10 0.14 -0.55 8.24 7.92 1n5qA1 VAL 4 HA 0.05 0.18 0.16 -0.75 4.13 3.76 1n5qA1 VAL 4 HB -0.01 0.03 0.02 -0.04 2.12 2.11 1n5qA1 VAL 4 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1n5qA1 VAL 4 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.87 1n5qA1 ASN 5 H -0.00 -0.02 -0.36 -0.55 8.53 7.60 1n5qA1 ASN 5 HA 0.01 0.27 0.72 -0.75 4.76 5.00 1n5qA1 ASN 5 HB2 0.00 0.03 0.02 -0.04 2.88 2.90 1n5qA1 ASN 5 HB3 -0.00 -0.04 -0.12 -0.04 2.79 2.59 1n5qA1 ASN 5 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.90 1n5qA1 ASN 5 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.63 1n5qA1 ASP 6 H -0.00 0.46 -0.39 -0.55 8.40 7.92 1n5qA1 ASP 6 HA -0.00 0.08 0.58 -0.75 4.63 4.54 1n5qA1 ASP 6 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 1n5qA1 ASP 6 HB3 -0.01 0.14 0.06 -0.04 2.70 2.85 1n5qA1 PRO 7 HA 0.01 0.20 0.30 -0.51 4.44 4.44 1n5qA1 PRO 7 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 1n5qA1 PRO 7 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1n5qA1 PRO 7 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 1n5qA1 PRO 7 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1n5qA1 PRO 7 HD2 -0.00 -0.00 0.23 -0.04 3.68 3.86 1n5qA1 PRO 7 HD3 0.00 0.27 0.27 -0.04 3.65 4.15 1n5qA1 ARG 8 H 0.00 0.01 -0.38 -0.55 8.46 7.54 1n5qA1 ARG 8 HA 0.02 0.05 0.32 -0.75 4.34 3.97 1n5qA1 ARG 8 HB2 -0.01 -0.04 -0.02 -0.04 1.90 1.79 1n5qA1 ARG 8 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.71 1n5qA1 ARG 8 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 1n5qA1 ARG 8 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.60 1n5qA1 ARG 8 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1n5qA1 ARG 8 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1n5qA1 VAL 9 H 0.01 0.44 -0.38 -0.55 8.24 7.75 1n5qA1 VAL 9 HA 0.02 0.06 0.50 -0.75 4.13 3.95 1n5qA1 VAL 9 HB 0.01 0.11 0.12 -0.04 2.12 2.32 1n5qA1 VAL 9 HG13 -0.01 -0.05 -0.11 -0.04 0.97 0.76 1n5qA1 VAL 9 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1n5qA1 GLY 10 H 0.10 0.33 0.38 -0.55 8.43 8.69 1n5qA1 GLY 10 HA2 0.07 0.15 0.62 -0.51 4.01 4.34 1n5qA1 GLY 10 HA3 0.10 0.05 0.34 -0.51 4.01 3.98 1n5qA1 PHE 11 H 0.18 0.44 0.05 -0.55 8.34 8.46 1n5qA1 PHE 11 HA -0.00 0.24 0.83 -0.75 4.62 4.93 1n5qA1 PHE 11 HB2 0.00 -0.11 -0.34 -0.04 3.15 2.66 1n5qA1 PHE 11 HB3 0.07 -0.07 -0.30 -0.04 3.06 2.73 1n5qA1 PHE 11 HD2 -0.19 0.02 -0.11 -0.04 7.28 6.96 1n5qA1 PHE 11 HE2 -0.94 -0.00 -0.09 -0.04 7.38 6.31 1n5qA1 PHE 11 HZ -0.80 -0.01 -0.04 -0.04 7.32 6.43 1n5qA1 VAL 12 H -0.61 0.68 0.36 -0.55 8.24 8.13 1n5qA1 VAL 12 HA -0.23 0.32 0.95 -0.75 4.13 4.42 1n5qA1 VAL 12 HB -0.27 -0.03 -0.02 -0.04 2.12 1.76 1n5qA1 VAL 12 HG13 -0.55 -0.01 -0.24 -0.04 0.97 0.13 1n5qA1 VAL 12 HG23 -0.21 -0.01 -0.16 -0.04 0.95 0.53 1n5qA1 ALA 13 H -0.18 0.52 0.31 -0.55 8.40 8.51 1n5qA1 ALA 13 HA -0.16 0.27 1.14 -0.75 4.34 4.82 1n5qA1 ALA 13 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1n5qA1 VAL 14 H -0.19 0.71 0.34 -0.55 8.24 8.55 1n5qA1 VAL 14 HA -0.04 0.33 1.09 -0.75 4.13 4.75 1n5qA1 VAL 14 HB -0.09 -0.02 0.17 -0.04 2.12 2.14 1n5qA1 VAL 14 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1n5qA1 VAL 14 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.81 1n5qA1 VAL 15 H -0.00 0.64 0.31 -0.55 8.24 8.64 1n5qA1 VAL 15 HA -0.14 0.33 0.97 -0.75 4.13 4.53 1n5qA1 VAL 15 HB 0.06 -0.06 0.07 -0.04 2.12 2.16 1n5qA1 VAL 15 HG13 -0.43 0.01 -0.30 -0.04 0.97 0.20 1n5qA1 VAL 15 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 1n5qA1 THR 16 H -0.17 0.77 0.38 -0.55 8.28 8.72 1n5qA1 THR 16 HA 0.07 0.19 0.90 -0.75 4.39 4.79 1n5qA1 THR 16 HB -0.06 0.02 0.17 -0.04 4.32 4.41 1n5qA1 THR 16 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.01 1n5qA1 PHE 17 H 0.37 0.78 0.39 -0.55 8.34 9.34 1n5qA1 PHE 17 HA 0.05 0.23 0.98 -0.75 4.62 5.12 1n5qA1 PHE 17 HB2 0.08 -0.14 0.25 -0.04 3.15 3.31 1n5qA1 PHE 17 HB3 0.07 0.09 0.01 -0.04 3.06 3.19 1n5qA1 PHE 17 HD2 0.10 0.13 -0.01 -0.04 7.28 7.46 1n5qA1 PHE 17 HE2 0.14 -0.00 -0.09 -0.04 7.38 7.38 1n5qA1 PHE 17 HZ 0.20 -0.02 -0.10 -0.04 7.32 7.37 1n5qA1 PRO 18 HA 0.08 0.17 0.69 -0.51 4.44 4.87 1n5qA1 PRO 18 HB2 0.04 0.04 -0.05 -0.04 2.28 2.28 1n5qA1 PRO 18 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 1n5qA1 PRO 18 HG2 0.06 -0.11 -0.03 -0.04 2.03 1.91 1n5qA1 PRO 18 HG3 0.03 0.09 -0.10 -0.04 2.03 2.00 1n5qA1 PRO 18 HD2 0.08 0.17 0.03 -0.04 3.68 3.92 1n5qA1 PRO 18 HD3 0.01 0.20 0.03 -0.04 3.65 3.86 1n5qA1 VAL 19 H 0.06 0.72 0.37 -0.55 8.24 8.84 1n5qA1 VAL 19 HA 0.06 0.25 1.01 -0.75 4.13 4.70 1n5qA1 VAL 19 HB 0.05 -0.17 0.03 -0.04 2.12 1.98 1n5qA1 VAL 19 HG13 0.08 0.04 -0.34 -0.04 0.97 0.70 1n5qA1 VAL 19 HG23 0.06 -0.00 -0.32 -0.04 0.95 0.64 1n5qA1 ASP 20 H 0.04 0.24 0.24 -0.55 8.40 8.37 1n5qA1 ASP 20 HA 0.03 0.17 0.51 -0.75 4.63 4.58 1n5qA1 ASP 20 HB2 0.02 -0.03 0.15 -0.04 2.71 2.82 1n5qA1 ASP 20 HB3 0.03 0.10 0.05 -0.04 2.70 2.84 1n5qA1 GLY 21 H 0.03 0.14 -0.00 -0.55 8.43 8.05 1n5qA1 GLY 21 HA2 0.03 0.23 0.35 -0.51 4.01 4.11 1n5qA1 GLY 21 HA3 0.02 0.06 0.55 -0.51 4.01 4.13 1n5qA1 PRO 22 HA 0.04 0.08 0.44 -0.51 4.44 4.48 1n5qA1 PRO 22 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 1n5qA1 PRO 22 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1n5qA1 PRO 22 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1n5qA1 PRO 22 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 1n5qA1 PRO 22 HD2 0.02 0.13 0.27 -0.04 3.68 4.06 1n5qA1 PRO 22 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 1n5qA1 ALA 23 H 0.03 0.15 -0.17 -0.55 8.40 7.86 1n5qA1 ALA 23 HA 0.06 0.10 0.52 -0.75 4.34 4.27 1n5qA1 ALA 23 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 1n5qA1 THR 24 H 0.04 0.10 -0.22 -0.55 8.28 7.64 1n5qA1 THR 24 HA 0.02 0.11 0.51 -0.75 4.39 4.28 1n5qA1 THR 24 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1n5qA1 THR 24 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 1n5qA1 GLN 25 H 0.04 0.54 -0.07 -0.55 8.47 8.44 1n5qA1 GLN 25 HA 0.03 0.03 0.31 -0.75 4.36 3.98 1n5qA1 GLN 25 HB2 0.06 0.09 0.10 -0.04 2.15 2.36 1n5qA1 GLN 25 HB3 0.06 -0.05 -0.07 -0.04 2.02 1.92 1n5qA1 GLN 25 HG2 0.06 -0.03 -0.24 -0.04 2.40 2.15 1n5qA1 GLN 25 HG3 0.05 0.23 -0.16 -0.04 2.39 2.47 1n5qA1 GLN 25 HE21 0.05 0.28 -0.03 -0.04 6.97 7.23 1n5qA1 GLN 25 HE22 0.06 0.16 -0.08 -0.04 7.69 7.78 1n5qA1 HIS 26 H 0.13 0.58 -0.22 -0.55 8.41 8.36 1n5qA1 HIS 26 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 1n5qA1 HIS 26 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 1n5qA1 HIS 26 HB3 -0.01 0.17 0.20 -0.04 3.20 3.53 1n5qA1 HIS 26 HD2 -0.01 0.03 -0.06 -0.04 6.97 6.89 1n5qA1 HIS 26 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1n5qA1 LYS 27 H 0.01 0.47 -0.09 -0.55 8.42 8.26 1n5qA1 LYS 27 HA -0.28 0.02 0.47 -0.75 4.32 3.77 1n5qA1 LYS 27 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 1n5qA1 LYS 27 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.73 1n5qA1 LYS 27 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1n5qA1 LYS 27 HG3 0.08 0.19 0.07 -0.04 1.46 1.76 1n5qA1 LYS 27 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1n5qA1 LYS 27 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.61 1n5qA1 LYS 27 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1n5qA1 LYS 27 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.82 1n5qA1 LEU 28 H -0.07 0.72 -0.15 -0.55 8.37 8.32 1n5qA1 LEU 28 HA -0.13 0.06 0.40 -0.75 4.35 3.92 1n5qA1 LEU 28 HB2 -0.08 0.03 0.04 -0.04 1.64 1.59 1n5qA1 LEU 28 HB3 -0.09 0.06 0.10 -0.04 1.64 1.67 1n5qA1 LEU 28 HG -0.31 -0.05 -0.22 -0.04 1.64 1.02 1n5qA1 LEU 28 HD13 -0.27 0.00 0.06 -0.04 0.93 0.68 1n5qA1 LEU 28 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 1n5qA1 VAL 29 H -0.13 0.57 -0.09 -0.55 8.24 8.05 1n5qA1 VAL 29 HA -0.32 0.01 0.47 -0.75 4.13 3.54 1n5qA1 VAL 29 HB -0.09 0.09 0.07 -0.04 2.12 2.15 1n5qA1 VAL 29 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.73 1n5qA1 VAL 29 HG23 0.01 0.03 -0.07 -0.04 0.95 0.87 1n5qA1 GLU 30 H -0.25 0.57 -0.24 -0.55 8.60 8.13 1n5qA1 GLU 30 HA -0.16 0.00 0.32 -0.75 4.29 3.70 1n5qA1 GLU 30 HB2 -0.42 0.01 0.11 -0.04 2.09 1.74 1n5qA1 GLU 30 HB3 -0.29 0.14 0.22 -0.04 1.99 2.01 1n5qA1 GLU 30 HG2 -0.12 0.01 -0.13 -0.04 2.34 2.06 1n5qA1 GLU 30 HG3 -0.11 -0.04 0.01 -0.04 2.34 2.16 1n5qA1 LEU 31 H -0.17 0.52 -0.25 -0.55 8.37 7.93 1n5qA1 LEU 31 HA -0.09 -0.01 0.34 -0.75 4.35 3.84 1n5qA1 LEU 31 HB2 -0.09 0.00 0.08 -0.04 1.64 1.59 1n5qA1 LEU 31 HB3 -0.13 0.15 0.17 -0.04 1.64 1.79 1n5qA1 LEU 31 HG -0.07 -0.03 -0.32 -0.04 1.64 1.18 1n5qA1 LEU 31 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1n5qA1 LEU 31 HD23 -0.04 0.04 -0.07 -0.04 0.89 0.78 1n5qA1 ALA 32 H -0.27 0.61 -0.07 -0.55 8.40 8.13 1n5qA1 ALA 32 HA -0.18 -0.01 0.47 -0.75 4.34 3.86 1n5qA1 ALA 32 HB3 -0.76 0.01 0.10 -0.04 1.41 0.72 1n5qA1 THR 33 H -0.21 0.51 -0.44 -0.55 8.28 7.59 1n5qA1 THR 33 HA -0.11 0.12 0.74 -0.75 4.39 4.39 1n5qA1 THR 33 HB -0.07 -0.06 0.18 -0.04 4.32 4.34 1n5qA1 THR 33 HG23 -0.14 0.00 -0.04 -0.04 1.22 1.00 1n5qA1 GLY 34 H -0.09 0.40 -0.40 -0.55 8.43 7.80 1n5qA1 GLY 34 HA2 -0.04 0.13 0.67 -0.51 4.01 4.25 1n5qA1 GLY 34 HA3 -0.05 0.08 0.40 -0.51 4.01 3.93 1n5qA1 GLY 35 H -0.03 0.09 -0.28 -0.55 8.43 7.67 1n5qA1 GLY 35 HA2 -0.00 0.01 0.20 -0.51 4.01 3.71 1n5qA1 GLY 35 HA3 0.01 0.25 0.74 -0.51 4.01 4.49 1n5qA1 VAL 36 H 0.00 0.22 -0.07 -0.55 8.24 7.84 1n5qA1 VAL 36 HA 0.09 0.07 0.27 -0.75 4.13 3.80 1n5qA1 VAL 36 HB 0.03 0.04 0.08 -0.04 2.12 2.23 1n5qA1 VAL 36 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 1n5qA1 VAL 36 HG23 0.11 -0.01 0.00 -0.04 0.95 1.02 1n5qA1 GLN 37 H -0.00 0.09 -0.30 -0.55 8.47 7.72 1n5qA1 GLN 37 HA -0.01 0.23 1.04 -0.75 4.36 4.87 1n5qA1 GLN 37 HB2 -0.39 -0.07 0.15 -0.04 2.15 1.79 1n5qA1 GLN 37 HB3 0.01 0.04 -0.07 -0.04 2.02 1.95 1n5qA1 GLN 37 HG2 -0.06 0.17 0.10 -0.04 2.40 2.57 1n5qA1 GLN 37 HG3 -0.15 -0.04 0.00 -0.04 2.39 2.16 1n5qA1 GLN 37 HE21 0.21 -0.07 -0.02 -0.04 6.97 7.05 1n5qA1 GLN 37 HE22 -0.07 0.42 0.14 -0.04 7.69 8.15 1n5qA1 GLU 38 H 0.05 0.57 -0.25 -0.55 8.60 8.41 1n5qA1 GLU 38 HA -0.05 0.05 0.33 -0.75 4.29 3.86 1n5qA1 GLU 38 HB2 0.10 0.04 0.09 -0.04 2.09 2.28 1n5qA1 GLU 38 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.96 1n5qA1 GLU 38 HG2 0.02 0.02 0.13 -0.04 2.34 2.47 1n5qA1 GLU 38 HG3 0.03 0.01 0.06 -0.04 2.34 2.41 1n5qA1 TRP 39 H 0.31 0.16 -0.29 -0.55 7.97 7.59 1n5qA1 TRP 39 HA 0.01 0.05 0.39 -0.75 4.62 4.31 1n5qA1 TRP 39 HB2 0.02 0.01 -0.01 -0.04 3.23 3.21 1n5qA1 TRP 39 HB3 0.01 0.00 0.06 -0.04 3.23 3.26 1n5qA1 TRP 39 HD1 0.02 0.09 0.05 -0.04 7.22 7.33 1n5qA1 TRP 39 HE1 0.05 0.09 0.03 -0.04 10.20 10.34 1n5qA1 TRP 39 HE3 0.06 0.00 -0.27 -0.04 7.59 7.34 1n5qA1 TRP 39 HZ2 0.11 0.06 -0.32 -0.04 7.44 7.26 1n5qA1 TRP 39 HZ3 0.14 0.15 0.01 -0.04 7.13 7.39 1n5qA1 TRP 39 HH2 -0.03 0.05 -0.09 -0.04 7.19 7.08 1n5qA1 ILE 40 H -1.06 0.35 -0.30 -0.55 8.25 6.69 1n5qA1 ILE 40 HA -0.74 0.05 0.41 -0.75 4.18 3.14 1n5qA1 ILE 40 HB -1.27 -0.03 0.09 -0.04 1.89 0.65 1n5qA1 ILE 40 HG12 -1.34 0.00 -0.01 -0.04 1.49 0.09 1n5qA1 ILE 40 HG13 -0.66 -0.01 0.03 -0.04 1.21 0.52 1n5qA1 ILE 40 HG23 -0.81 0.07 -0.12 -0.04 0.93 0.03 1n5qA1 ILE 40 HD13 -0.64 -0.01 -0.06 -0.04 0.88 0.14 1n5qA1 ARG 41 H -0.24 0.39 -0.30 -0.55 8.46 7.76 1n5qA1 ARG 41 HA -0.01 0.05 0.17 -0.75 4.34 3.79 1n5qA1 ARG 41 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 1n5qA1 ARG 41 HB3 0.04 -0.02 0.08 -0.04 1.80 1.85 1n5qA1 ARG 41 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.50 1n5qA1 ARG 41 HG3 -0.12 0.15 0.13 -0.04 1.67 1.78 1n5qA1 ARG 41 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1n5qA1 ARG 41 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1n5qA1 GLU 42 H 0.01 0.28 -0.34 -0.55 8.60 8.01 1n5qA1 GLU 42 HA 0.06 0.15 0.53 -0.75 4.29 4.29 1n5qA1 GLU 42 HB2 0.07 -0.05 0.14 -0.04 2.09 2.21 1n5qA1 GLU 42 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1n5qA1 GLU 42 HG2 0.13 0.23 0.05 -0.04 2.34 2.71 1n5qA1 GLU 42 HG3 0.12 -0.02 -0.13 -0.04 2.34 2.28 1n5qA1 VAL 43 H 0.04 0.51 -0.34 -0.55 8.24 7.90 1n5qA1 VAL 43 HA 0.19 0.06 0.47 -0.75 4.13 4.10 1n5qA1 VAL 43 HB 0.10 0.13 0.15 -0.04 2.12 2.45 1n5qA1 VAL 43 HG13 0.44 -0.01 -0.20 -0.04 0.97 1.17 1n5qA1 VAL 43 HG23 0.25 -0.00 0.05 -0.04 0.95 1.21 1n5qA1 PRO 44 HA 0.11 0.04 0.47 -0.51 4.44 4.55 1n5qA1 PRO 44 HB2 0.12 -0.05 0.06 -0.04 2.28 2.38 1n5qA1 PRO 44 HB3 0.09 0.01 0.12 -0.04 2.02 2.19 1n5qA1 PRO 44 HG2 0.10 -0.01 0.12 -0.04 2.03 2.20 1n5qA1 PRO 44 HG3 0.09 0.06 0.14 -0.04 2.03 2.28 1n5qA1 PRO 44 HD2 0.17 0.06 0.24 -0.04 3.68 4.11 1n5qA1 PRO 44 HD3 0.13 0.28 0.34 -0.04 3.65 4.36 1n5qA1 GLY 45 H 0.10 0.21 0.20 -0.55 8.43 8.40 1n5qA1 GLY 45 HA2 0.13 -0.01 0.36 -0.51 4.01 3.98 1n5qA1 GLY 45 HA3 0.28 0.00 0.60 -0.51 4.01 4.38 1n5qA1 PHE 46 H 0.17 0.58 -0.27 -0.55 8.34 8.26 1n5qA1 PHE 46 HA -1.41 -0.00 0.61 -0.75 4.62 3.06 1n5qA1 PHE 46 HB2 -0.47 -0.06 -0.00 -0.04 3.15 2.58 1n5qA1 PHE 46 HB3 -0.25 0.22 0.11 -0.04 3.06 3.10 1n5qA1 PHE 46 HD2 -1.12 0.05 -0.10 -0.04 7.28 6.06 1n5qA1 PHE 46 HE2 -0.31 0.00 -0.24 -0.04 7.38 6.79 1n5qA1 PHE 46 HZ -0.21 -0.07 -0.24 -0.04 7.32 6.76 1n5qA1 LEU 47 H -1.18 0.51 0.38 -0.55 8.37 7.54 1n5qA1 LEU 47 HA -0.48 0.17 0.88 -0.75 4.35 4.16 1n5qA1 LEU 47 HB2 -0.40 -0.02 -0.19 -0.04 1.64 0.99 1n5qA1 LEU 47 HB3 -0.28 0.03 -0.07 -0.04 1.64 1.28 1n5qA1 LEU 47 HG -0.20 -0.01 -0.37 -0.04 1.64 1.02 1n5qA1 LEU 47 HD13 -0.07 -0.00 -0.34 -0.04 0.93 0.47 1n5qA1 LEU 47 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.59 1n5qA1 SER 48 H -1.20 0.37 0.34 -0.55 8.46 7.42 1n5qA1 SER 48 HA -0.65 0.09 0.29 -0.75 4.49 3.47 1n5qA1 SER 48 HB2 -0.16 -0.06 0.10 -0.04 3.95 3.80 1n5qA1 SER 48 HB3 -0.27 0.34 0.00 -0.04 3.93 3.96 1n5qA1 ALA 49 H 0.01 0.29 0.09 -0.55 8.40 8.25 1n5qA1 ALA 49 HA -0.04 0.17 0.65 -0.75 4.34 4.37 1n5qA1 ALA 49 HB3 0.14 0.01 0.03 -0.04 1.41 1.55 1n5qA1 THR 50 H -0.03 0.67 0.22 -0.55 8.28 8.59 1n5qA1 THR 50 HA -0.01 0.19 1.04 -0.75 4.39 4.85 1n5qA1 THR 50 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 1n5qA1 THR 50 HG23 -0.39 0.00 -0.13 -0.04 1.22 0.66 1n5qA1 TYR 51 H 0.12 0.19 0.18 -0.55 8.29 8.23 1n5qA1 TYR 51 HA 0.11 0.25 0.80 -0.75 4.56 4.97 1n5qA1 TYR 51 HB2 -0.04 -0.00 0.10 -0.04 3.06 3.07 1n5qA1 TYR 51 HB3 -0.01 0.00 -0.08 -0.04 2.98 2.85 1n5qA1 TYR 51 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 1n5qA1 TYR 51 HE2 -0.03 0.04 -0.13 -0.04 6.85 6.69 1n5qA1 HIS 52 H 0.31 0.53 0.37 -0.55 8.41 9.07 1n5qA1 HIS 52 HA 0.07 0.19 0.95 -0.75 4.63 5.08 1n5qA1 HIS 52 HB2 0.04 -0.09 0.03 -0.04 3.26 3.21 1n5qA1 HIS 52 HB3 0.03 0.00 -0.00 -0.04 3.20 3.19 1n5qA1 HIS 52 HD2 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1n5qA1 HIS 52 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 1n5qA1 ALA 53 H 0.12 0.20 0.15 -0.55 8.40 8.32 1n5qA1 ALA 53 HA 0.10 0.20 0.97 -0.75 4.34 4.86 1n5qA1 ALA 53 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1n5qA1 SER 54 H 0.07 0.72 0.23 -0.55 8.46 8.94 1n5qA1 SER 54 HA 0.03 0.08 0.39 -0.75 4.49 4.23 1n5qA1 SER 54 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1n5qA1 SER 54 HB3 0.04 0.11 0.04 -0.04 3.93 4.08 1n5qA1 THR 55 H 0.02 0.15 0.19 -0.55 8.28 8.09 1n5qA1 THR 55 HA 0.02 0.16 0.42 -0.75 4.39 4.25 1n5qA1 THR 55 HB 0.01 0.04 0.10 -0.04 4.32 4.43 1n5qA1 THR 55 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1n5qA1 ASP 56 H 0.02 -0.00 -0.28 -0.55 8.40 7.59 1n5qA1 ASP 56 HA 0.01 0.19 0.51 -0.75 4.63 4.59 1n5qA1 ASP 56 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1n5qA1 ASP 56 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 1n5qA1 GLY 57 H 0.03 0.42 -0.54 -0.55 8.43 7.79 1n5qA1 GLY 57 HA2 0.03 0.05 0.17 -0.51 4.01 3.75 1n5qA1 GLY 57 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1n5qA1 THR 58 H 0.03 -0.06 -0.40 -0.55 8.28 7.31 1n5qA1 THR 58 HA 0.04 0.33 0.54 -0.75 4.39 4.54 1n5qA1 THR 58 HB 0.03 0.06 0.13 -0.04 4.32 4.50 1n5qA1 THR 58 HG23 0.02 0.05 -0.11 -0.04 1.22 1.14 1n5qA1 ALA 59 H 0.05 0.11 -0.04 -0.55 8.40 7.97 1n5qA1 ALA 59 HA 0.10 0.39 0.91 -0.75 4.34 4.99 1n5qA1 ALA 59 HB3 0.06 -0.01 -0.27 -0.04 1.41 1.16 1n5qA1 VAL 60 H 0.19 0.65 0.33 -0.55 8.24 8.86 1n5qA1 VAL 60 HA 0.14 0.29 1.06 -0.75 4.13 4.87 1n5qA1 VAL 60 HB 0.11 0.02 0.18 -0.04 2.12 2.39 1n5qA1 VAL 60 HG13 0.17 0.01 -0.13 -0.04 0.97 0.97 1n5qA1 VAL 60 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1n5qA1 VAL 61 H 0.19 0.54 0.30 -0.55 8.24 8.73 1n5qA1 VAL 61 HA 0.18 0.30 1.04 -0.75 4.13 4.90 1n5qA1 VAL 61 HB 0.01 -0.05 0.04 -0.04 2.12 2.07 1n5qA1 VAL 61 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.66 1n5qA1 VAL 61 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.67 1n5qA1 ASN 62 H 0.16 0.77 0.32 -0.55 8.53 9.23 1n5qA1 ASN 62 HA -0.13 0.36 0.94 -0.75 4.76 5.17 1n5qA1 ASN 62 HB2 -0.32 -0.01 -0.06 -0.04 2.88 2.44 1n5qA1 ASN 62 HB3 0.10 -0.01 0.18 -0.04 2.79 3.02 1n5qA1 ASN 62 HD21 0.06 0.00 -0.11 -0.04 7.03 6.94 1n5qA1 ASN 62 HD22 0.17 0.00 -0.09 -0.04 7.74 7.78 1n5qA1 TYR 63 H 0.20 0.63 0.28 -0.55 8.29 8.85 1n5qA1 TYR 63 HA -0.02 0.15 0.85 -0.75 4.56 4.79 1n5qA1 TYR 63 HB2 0.03 -0.03 0.03 -0.04 3.06 3.05 1n5qA1 TYR 63 HB3 0.14 -0.01 0.20 -0.04 2.98 3.26 1n5qA1 TYR 63 HD2 -0.04 -0.03 -0.10 -0.04 7.15 6.94 1n5qA1 TYR 63 HE2 -0.05 0.01 -0.11 -0.04 6.85 6.66 1n5qA1 ALA 64 H -0.25 0.62 0.31 -0.55 8.40 8.54 1n5qA1 ALA 64 HA -0.13 0.22 1.05 -0.75 4.34 4.73 1n5qA1 ALA 64 HB3 0.12 -0.02 0.10 -0.04 1.41 1.58 1n5qA1 GLN 65 H -0.33 0.34 0.25 -0.55 8.47 8.19 1n5qA1 GLN 65 HA -0.17 0.22 1.04 -0.75 4.36 4.70 1n5qA1 GLN 65 HB2 -0.30 -0.06 0.08 -0.04 2.15 1.83 1n5qA1 GLN 65 HB3 -0.16 0.03 -0.02 -0.04 2.02 1.83 1n5qA1 GLN 65 HG2 -0.06 0.04 -0.07 -0.04 2.40 2.27 1n5qA1 GLN 65 HG3 -0.11 -0.09 -0.18 -0.04 2.39 1.97 1n5qA1 GLN 65 HE21 0.03 0.24 -0.40 -0.04 6.97 6.79 1n5qA1 GLN 65 HE22 0.12 -0.04 -0.14 -0.04 7.69 7.59 1n5qA1 TRP 66 H 0.14 0.65 0.42 -0.55 7.97 8.62 1n5qA1 TRP 66 HA 0.00 0.22 1.14 -0.75 4.62 5.23 1n5qA1 TRP 66 HB2 0.26 0.01 -0.02 -0.04 3.23 3.45 1n5qA1 TRP 66 HB3 0.16 -0.08 0.07 -0.04 3.23 3.33 1n5qA1 TRP 66 HD1 -0.04 0.06 -0.37 -0.04 7.22 6.82 1n5qA1 TRP 66 HE1 0.08 -0.01 -0.12 -0.04 10.20 10.11 1n5qA1 TRP 66 HE3 0.18 -0.04 -0.30 -0.04 7.59 7.40 1n5qA1 TRP 66 HZ2 -0.42 -0.00 -0.07 -0.04 7.44 6.91 1n5qA1 TRP 66 HZ3 0.21 0.11 -0.34 -0.04 7.13 7.07 1n5qA1 TRP 66 HH2 0.00 0.04 -0.11 -0.04 7.19 7.08 1n5qA1 GLU 67 H 0.25 0.73 0.38 -0.55 8.60 9.41 1n5qA1 GLU 67 HA 0.08 0.34 0.74 -0.75 4.29 4.70 1n5qA1 GLU 67 HB2 0.15 -0.09 0.28 -0.04 2.09 2.39 1n5qA1 GLU 67 HB3 0.09 -0.03 0.06 -0.04 1.99 2.07 1n5qA1 GLU 67 HG2 0.03 0.11 0.09 -0.04 2.34 2.53 1n5qA1 GLU 67 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 1n5qA1 SER 68 H 0.25 0.18 0.06 -0.55 8.46 8.40 1n5qA1 SER 68 HA 0.12 0.24 0.33 -0.75 4.49 4.42 1n5qA1 SER 68 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 1n5qA1 SER 68 HB3 0.06 0.26 -0.05 -0.04 3.93 4.16 1n5qA1 GLU 69 H -0.10 0.29 0.09 -0.55 8.60 8.33 1n5qA1 GLU 69 HA -1.25 0.12 0.51 -0.75 4.29 2.92 1n5qA1 GLU 69 HB2 -0.45 0.11 0.10 -0.04 2.09 1.81 1n5qA1 GLU 69 HB3 -0.24 -0.00 0.09 -0.04 1.99 1.79 1n5qA1 GLU 69 HG2 -0.41 -0.05 -0.13 -0.04 2.34 1.72 1n5qA1 GLU 69 HG3 -1.03 0.02 0.04 -0.04 2.34 1.32 1n5qA1 GLN 70 H -0.11 0.12 -0.08 -0.55 8.47 7.86 1n5qA1 GLN 70 HA -0.11 0.09 0.49 -0.75 4.36 4.08 1n5qA1 GLN 70 HB2 -0.05 0.06 0.09 -0.04 2.15 2.20 1n5qA1 GLN 70 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.03 1n5qA1 GLN 70 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 1n5qA1 GLN 70 HG3 0.00 0.01 -0.21 -0.04 2.39 2.15 1n5qA1 GLN 70 HE21 0.00 0.04 -0.07 -0.04 6.97 6.90 1n5qA1 GLN 70 HE22 0.02 0.01 -0.19 -0.04 7.69 7.48 1n5qA1 ALA 71 H 0.02 0.04 -0.29 -0.55 8.40 7.63 1n5qA1 ALA 71 HA 0.07 0.06 0.29 -0.75 4.34 4.01 1n5qA1 ALA 71 HB3 0.26 0.07 0.12 -0.04 1.41 1.82 1n5qA1 TYR 72 H -0.09 0.40 -0.19 -0.55 8.29 7.86 1n5qA1 TYR 72 HA -1.27 0.06 0.31 -0.75 4.56 2.91 1n5qA1 TYR 72 HB2 -0.94 0.03 0.06 -0.04 3.06 2.17 1n5qA1 TYR 72 HB3 -0.79 0.06 0.13 -0.04 2.98 2.34 1n5qA1 TYR 72 HD2 -1.50 0.02 -0.09 -0.04 7.15 5.54 1n5qA1 TYR 72 HE2 -0.28 0.02 -0.08 -0.04 6.85 6.46 1n5qA1 ARG 73 H -0.23 0.74 -0.06 -0.55 8.46 8.35 1n5qA1 ARG 73 HA -0.37 -0.00 0.65 -0.75 4.34 3.87 1n5qA1 ARG 73 HB2 -0.16 0.03 0.15 -0.04 1.90 1.88 1n5qA1 ARG 73 HB3 -0.16 -0.02 0.02 -0.04 1.80 1.60 1n5qA1 ARG 73 HG2 -0.20 -0.02 0.01 -0.04 1.67 1.42 1n5qA1 ARG 73 HG3 -0.24 0.09 0.07 -0.04 1.67 1.55 1n5qA1 ARG 73 HD2 -0.19 -0.02 -0.03 -0.04 3.22 2.93 1n5qA1 ARG 73 HD3 -0.17 -0.04 -0.09 -0.04 3.22 2.88 1n5qA1 VAL 74 H -0.11 0.63 -0.04 -0.55 8.24 8.18 1n5qA1 VAL 74 HA -0.07 0.07 0.54 -0.75 4.13 3.92 1n5qA1 VAL 74 HB -0.02 0.06 0.10 -0.04 2.12 2.21 1n5qA1 VAL 74 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1n5qA1 VAL 74 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 1n5qA1 ASN 75 H 0.01 0.58 0.07 -0.55 8.53 8.65 1n5qA1 ASN 75 HA 0.09 0.14 0.66 -0.75 4.76 4.90 1n5qA1 ASN 75 HB2 0.27 0.16 0.06 -0.04 2.88 3.33 1n5qA1 ASN 75 HB3 0.24 -0.06 0.13 -0.04 2.79 3.06 1n5qA1 ASN 75 HD21 0.11 -0.12 -0.01 -0.04 7.03 6.96 1n5qA1 ASN 75 HD22 0.20 0.30 0.10 -0.04 7.74 8.30 1n5qA1 PHE 76 H -0.05 0.21 -0.31 -0.55 8.34 7.63 1n5qA1 PHE 76 HA 0.20 0.17 0.95 -0.75 4.62 5.19 1n5qA1 PHE 76 HB2 0.00 -0.00 -0.06 -0.04 3.15 3.05 1n5qA1 PHE 76 HB3 -0.71 0.15 0.20 -0.04 3.06 2.66 1n5qA1 PHE 76 HD2 -0.23 0.02 -0.04 -0.04 7.28 6.99 1n5qA1 PHE 76 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 1n5qA1 PHE 76 HZ 0.22 0.01 -0.04 -0.04 7.32 7.46 1n5qA1 GLY 77 H -0.36 0.60 0.24 -0.55 8.43 8.36 1n5qA1 GLY 77 HA2 -0.40 -0.01 0.34 -0.51 4.01 3.43 1n5qA1 GLY 77 HA3 -0.33 -0.00 0.41 -0.51 4.01 3.57 1n5qA1 ALA 78 H -0.16 0.43 -0.15 -0.55 8.40 7.97 1n5qA1 ALA 78 HA -0.11 0.02 0.35 -0.75 4.34 3.84 1n5qA1 ALA 78 HB3 -0.08 0.05 0.13 -0.04 1.41 1.47 1n5qA1 ASP 79 H -0.14 0.35 -0.65 -0.55 8.40 7.41 1n5qA1 ASP 79 HA -0.11 0.13 0.70 -0.75 4.63 4.60 1n5qA1 ASP 79 HB2 0.01 0.12 -0.07 -0.04 2.71 2.72 1n5qA1 ASP 79 HB3 -0.06 0.06 0.08 -0.04 2.70 2.74 1n5qA1 PRO 80 HA -0.14 0.11 0.36 -0.51 4.44 4.26 1n5qA1 PRO 80 HB2 -0.15 0.00 -0.01 -0.04 2.28 2.09 1n5qA1 PRO 80 HB3 -0.11 0.05 0.12 -0.04 2.02 2.04 1n5qA1 PRO 80 HG2 -0.15 0.01 0.10 -0.04 2.03 1.95 1n5qA1 PRO 80 HG3 -0.10 0.07 0.11 -0.04 2.03 2.06 1n5qA1 PRO 80 HD2 -0.15 0.07 0.26 -0.04 3.68 3.82 1n5qA1 PRO 80 HD3 -0.11 0.33 0.28 -0.04 3.65 4.11 1n5qA1 ARG 81 H -0.41 0.16 -0.27 -0.55 8.46 7.38 1n5qA1 ARG 81 HA -0.34 0.02 0.47 -0.75 4.34 3.74 1n5qA1 ARG 81 HB2 -1.65 0.07 0.01 -0.04 1.90 0.29 1n5qA1 ARG 81 HB3 -1.76 0.02 0.02 -0.04 1.80 0.04 1n5qA1 ARG 81 HG2 -0.59 0.01 0.03 -0.04 1.67 1.09 1n5qA1 ARG 81 HG3 -0.51 -0.04 0.02 -0.04 1.67 1.10 1n5qA1 ARG 81 HD2 -1.21 -0.01 -0.00 -0.04 3.22 1.96 1n5qA1 ARG 81 HD3 -0.47 0.01 0.00 -0.04 3.22 2.72 1n5qA1 SER 82 H -0.25 0.62 -0.25 -0.55 8.46 8.03 1n5qA1 SER 82 HA 0.10 0.01 0.42 -0.75 4.49 4.26 1n5qA1 SER 82 HB2 -0.76 -0.10 -0.08 -0.04 3.95 2.96 1n5qA1 SER 82 HB3 -1.20 0.09 -0.01 -0.04 3.93 2.77 1n5qA1 ALA 83 H -0.12 0.33 -0.18 -0.55 8.40 7.88 1n5qA1 ALA 83 HA 0.00 0.04 0.62 -0.75 4.34 4.25 1n5qA1 ALA 83 HB3 -0.05 0.06 0.13 -0.04 1.41 1.50 1n5qA1 GLU 84 H -0.06 0.31 -0.12 -0.55 8.60 8.19 1n5qA1 GLU 84 HA 0.00 0.03 0.31 -0.75 4.29 3.88 1n5qA1 GLU 84 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 1n5qA1 GLU 84 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.89 1n5qA1 GLU 84 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.26 1n5qA1 GLU 84 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 1n5qA1 LEU 85 H 0.15 0.54 -0.19 -0.55 8.37 8.33 1n5qA1 LEU 85 HA 0.19 0.02 0.50 -0.75 4.35 4.30 1n5qA1 LEU 85 HB2 0.48 0.03 0.10 -0.04 1.64 2.21 1n5qA1 LEU 85 HB3 0.34 0.14 0.16 -0.04 1.64 2.24 1n5qA1 LEU 85 HG 0.28 0.00 -0.28 -0.04 1.64 1.61 1n5qA1 LEU 85 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 1n5qA1 LEU 85 HD23 0.36 -0.01 -0.04 -0.04 0.89 1.16 1n5qA1 ARG 86 H 0.15 0.55 -0.15 -0.55 8.46 8.46 1n5qA1 ARG 86 HA 0.21 -0.00 0.38 -0.75 4.34 4.17 1n5qA1 ARG 86 HB2 0.13 0.05 0.13 -0.04 1.90 2.17 1n5qA1 ARG 86 HB3 0.08 0.10 0.14 -0.04 1.80 2.08 1n5qA1 ARG 86 HG2 0.12 -0.02 -0.17 -0.04 1.67 1.55 1n5qA1 ARG 86 HG3 0.14 -0.02 0.01 -0.04 1.67 1.75 1n5qA1 ARG 86 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 1n5qA1 ARG 86 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 1n5qA1 GLU 87 H 0.07 0.58 -0.24 -0.55 8.60 8.46 1n5qA1 GLU 87 HA 0.06 0.01 0.39 -0.75 4.29 4.00 1n5qA1 GLU 87 HB2 0.03 0.00 0.09 -0.04 2.09 2.18 1n5qA1 GLU 87 HB3 0.04 0.11 0.19 -0.04 1.99 2.29 1n5qA1 GLU 87 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1n5qA1 GLU 87 HG3 0.03 0.00 -0.17 -0.04 2.34 2.16 1n5qA1 ALA 88 H 0.08 0.53 -0.17 -0.55 8.40 8.29 1n5qA1 ALA 88 HA 0.04 0.00 0.36 -0.75 4.34 3.99 1n5qA1 ALA 88 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1n5qA1 LEU 89 H 0.10 0.58 -0.13 -0.55 8.37 8.38 1n5qA1 LEU 89 HA 0.01 0.01 0.53 -0.75 4.35 4.15 1n5qA1 LEU 89 HB2 0.22 0.09 0.04 -0.04 1.64 1.95 1n5qA1 LEU 89 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 1n5qA1 LEU 89 HG 0.12 0.22 0.03 -0.04 1.64 1.96 1n5qA1 LEU 89 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 1n5qA1 LEU 89 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1n5qA1 SER 90 H 0.09 0.41 -0.37 -0.55 8.46 8.04 1n5qA1 SER 90 HA 0.11 0.15 0.88 -0.75 4.49 4.88 1n5qA1 SER 90 HB2 0.08 -0.08 0.09 -0.04 3.95 4.00 1n5qA1 SER 90 HB3 0.11 0.03 0.06 -0.04 3.93 4.08 1n5qA1 SER 91 H 0.05 0.35 -0.29 -0.55 8.46 8.02 1n5qA1 SER 91 HA 0.03 0.10 0.72 -0.75 4.49 4.59 1n5qA1 SER 91 HB2 0.02 0.09 0.11 -0.04 3.95 4.13 1n5qA1 SER 91 HB3 0.02 -0.10 0.12 -0.04 3.93 3.92 1n5qA1 LEU 92 H 0.03 0.17 -0.39 -0.55 8.37 7.63 1n5qA1 LEU 92 HA 0.01 0.08 0.48 -0.75 4.35 4.16 1n5qA1 LEU 92 HB2 -0.01 0.04 0.04 -0.04 1.64 1.68 1n5qA1 LEU 92 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1n5qA1 LEU 92 HG -0.00 0.21 -0.14 -0.04 1.64 1.66 1n5qA1 LEU 92 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1n5qA1 LEU 92 HD23 -0.04 -0.04 -0.16 -0.04 0.89 0.61 1n5qA1 PRO 93 HA 0.02 0.07 0.49 -0.51 4.44 4.51 1n5qA1 PRO 93 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 1n5qA1 PRO 93 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 1n5qA1 PRO 93 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 1n5qA1 PRO 93 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1n5qA1 PRO 93 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1n5qA1 PRO 93 HD3 0.01 0.27 0.28 -0.04 3.65 4.17 1n5qA1 GLY 94 H 0.02 0.21 0.18 -0.55 8.43 8.30 1n5qA1 GLY 94 HA2 0.03 -0.03 0.31 -0.51 4.01 3.80 1n5qA1 GLY 94 HA3 0.02 0.08 0.66 -0.51 4.01 4.26 1n5qA1 LEU 95 H 0.04 0.35 -0.16 -0.55 8.37 8.05 1n5qA1 LEU 95 HA 0.07 0.13 0.70 -0.75 4.35 4.50 1n5qA1 LEU 95 HB2 0.06 0.12 0.15 -0.04 1.64 1.93 1n5qA1 LEU 95 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 1n5qA1 LEU 95 HG 0.15 -0.00 0.07 -0.04 1.64 1.82 1n5qA1 LEU 95 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 1n5qA1 LEU 95 HD23 0.11 0.09 0.14 -0.04 0.89 1.19 1n5qA1 MET 96 H 0.07 0.74 0.21 -0.55 8.47 8.94 1n5qA1 MET 96 HA 0.04 0.18 0.92 -0.75 4.52 4.91 1n5qA1 MET 96 HB2 0.04 -0.01 -0.20 -0.04 2.15 1.95 1n5qA1 MET 96 HB3 0.03 -0.05 0.09 -0.04 2.03 2.06 1n5qA1 MET 96 HG2 0.04 0.09 -0.43 -0.04 2.63 2.29 1n5qA1 MET 96 HG3 0.03 0.03 -0.35 -0.04 2.56 2.24 1n5qA1 MET 96 HE3 0.03 0.02 -0.24 -0.04 2.10 1.86 1n5qA1 GLY 97 H 0.06 0.29 0.02 -0.55 8.43 8.25 1n5qA1 GLY 97 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 1n5qA1 GLY 97 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 1n5qA1 PRO 98 HA 0.04 0.12 0.58 -0.51 4.44 4.67 1n5qA1 PRO 98 HB2 0.00 0.12 0.03 -0.04 2.28 2.40 1n5qA1 PRO 98 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1n5qA1 PRO 98 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1n5qA1 PRO 98 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1n5qA1 PRO 98 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1n5qA1 PRO 98 HD3 0.02 0.10 0.18 -0.04 3.65 3.91 1n5qA1 PRO 99 HA -0.22 0.23 0.63 -0.51 4.44 4.57 1n5qA1 PRO 99 HB2 -0.26 -0.06 -0.14 -0.04 2.28 1.77 1n5qA1 PRO 99 HB3 -0.98 -0.00 -0.05 -0.04 2.02 0.94 1n5qA1 PRO 99 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1n5qA1 PRO 99 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 1n5qA1 PRO 99 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1n5qA1 PRO 99 HD3 0.06 0.17 0.27 -0.04 3.65 4.11 1n5qA1 LYS 100 H -0.20 0.60 0.41 -0.55 8.42 8.68 1n5qA1 LYS 100 HA -0.10 0.16 0.87 -0.75 4.32 4.50 1n5qA1 LYS 100 HB2 -0.09 -0.07 0.17 -0.04 1.87 1.85 1n5qA1 LYS 100 HB3 -0.09 0.00 -0.03 -0.04 1.79 1.64 1n5qA1 LYS 100 HG2 -0.05 0.01 -0.05 -0.04 1.46 1.33 1n5qA1 LYS 100 HG3 -0.06 0.17 -0.11 -0.04 1.46 1.42 1n5qA1 LYS 100 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1n5qA1 LYS 100 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 1n5qA1 LYS 100 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1n5qA1 LYS 100 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1n5qA1 ALA 101 H -0.16 0.20 0.22 -0.55 8.40 8.12 1n5qA1 ALA 101 HA -0.24 0.30 0.95 -0.75 4.34 4.60 1n5qA1 ALA 101 HB3 -0.39 -0.01 -0.07 -0.04 1.41 0.89 1n5qA1 VAL 102 H -0.36 0.55 0.35 -0.55 8.24 8.24 1n5qA1 VAL 102 HA -0.37 0.15 0.87 -0.75 4.13 4.03 1n5qA1 VAL 102 HB -0.16 -0.04 0.15 -0.04 2.12 2.03 1n5qA1 VAL 102 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.78 1n5qA1 VAL 102 HG23 -0.13 0.01 -0.12 -0.04 0.95 0.67 1n5qA1 PHE 103 H -0.25 0.17 0.16 -0.55 8.34 7.87 1n5qA1 PHE 103 HA -0.35 0.28 0.97 -0.75 4.62 4.78 1n5qA1 PHE 103 HB2 0.02 -0.02 0.13 -0.04 3.15 3.25 1n5qA1 PHE 103 HB3 -0.00 0.02 0.08 -0.04 3.06 3.12 1n5qA1 PHE 103 HD2 -0.10 0.05 -0.01 -0.04 7.28 7.18 1n5qA1 PHE 103 HE2 0.10 0.02 -0.08 -0.04 7.38 7.37 1n5qA1 PHE 103 HZ 0.17 0.03 -0.08 -0.04 7.32 7.40 1n5qA1 MET 104 H -0.43 0.58 0.41 -0.55 8.47 8.48 1n5qA1 MET 104 HA -0.03 0.11 0.74 -0.75 4.52 4.58 1n5qA1 MET 104 HB2 -0.05 -0.01 0.03 -0.04 2.15 2.08 1n5qA1 MET 104 HB3 -0.07 0.05 -0.35 -0.04 2.03 1.62 1n5qA1 MET 104 HG2 -0.20 0.13 -0.13 -0.04 2.63 2.39 1n5qA1 MET 104 HG3 -0.12 -0.01 -0.32 -0.04 2.56 2.07 1n5qA1 MET 104 HE3 -0.09 0.03 -0.19 -0.04 2.10 1.81 1n5qA1 THR 105 H -0.02 0.20 0.15 -0.55 8.28 8.07 1n5qA1 THR 105 HA -0.01 0.21 0.79 -0.75 4.39 4.62 1n5qA1 THR 105 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 1n5qA1 THR 105 HG23 0.04 0.12 -0.05 -0.04 1.22 1.29 1n5qA1 PRO 106 HA 0.02 -0.06 0.39 -0.51 4.44 4.28 1n5qA1 PRO 106 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 1n5qA1 PRO 106 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1n5qA1 PRO 106 HG2 0.02 0.22 -0.04 -0.04 2.03 2.19 1n5qA1 PRO 106 HG3 0.01 -0.04 -0.07 -0.04 2.03 1.89 1n5qA1 PRO 106 HD2 0.02 0.24 0.06 -0.04 3.68 3.96 1n5qA1 PRO 106 HD3 -0.02 0.04 -0.06 -0.04 3.65 3.57 1n5qA1 ARG 107 H 0.01 0.00 0.25 -0.55 8.46 8.17 1n5qA1 ARG 107 HA 0.01 0.25 0.92 -0.75 4.34 4.77 1n5qA1 ARG 107 HB2 0.01 -0.03 0.09 -0.04 1.90 1.92 1n5qA1 ARG 107 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1n5qA1 ARG 107 HG2 0.01 0.24 -0.28 -0.04 1.67 1.60 1n5qA1 ARG 107 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.55 1n5qA1 ARG 107 HD2 0.01 -0.07 0.04 -0.04 3.22 3.17 1n5qA1 ARG 107 HD3 0.02 0.25 -0.01 -0.04 3.22 3.44 1n5qA1 GLY 108 H 0.01 0.17 0.21 -0.55 8.43 8.27 1n5qA1 GLY 108 HA2 0.00 0.13 0.54 -0.51 4.01 4.17 1n5qA1 GLY 108 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1n5qA1 ALA 109 H -0.00 0.29 0.17 -0.55 8.40 8.31 1n5qA1 ALA 109 HA -0.00 0.16 0.75 -0.75 4.34 4.50 1n5qA1 ALA 109 HB3 -0.00 0.03 -0.13 -0.04 1.41 1.27 1n5qA1 ILE 110 H -0.01 0.23 0.09 -0.55 8.25 8.00 1n5qA1 ILE 110 HA -0.01 0.19 0.85 -0.75 4.18 4.45 1n5qA1 ILE 110 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 1n5qA1 ILE 110 HG12 -0.01 0.06 -0.02 -0.04 1.49 1.48 1n5qA1 ILE 110 HG13 -0.01 -0.08 -0.36 -0.04 1.21 0.72 1n5qA1 ILE 110 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1n5qA1 ILE 110 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1n5qA1 LEU 111 H -0.01 0.18 0.05 -0.55 8.37 8.04 1n5qA1 LEU 111 HA -0.01 0.24 0.99 -0.75 4.35 4.82 1n5qA1 LEU 111 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 1n5qA1 LEU 111 HB3 -0.01 0.07 0.13 -0.04 1.64 1.79 1n5qA1 LEU 111 HG -0.01 0.12 0.01 -0.04 1.64 1.71 1n5qA1 LEU 111 HD13 -0.01 -0.05 -0.32 -0.04 0.93 0.51 1n5qA1 LEU 111 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 1n5qA1 PRO 112 HA -0.01 0.06 0.43 -0.51 4.44 4.41 1n5qA1 PRO 112 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1n5qA1 PRO 112 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 1n5qA1 PRO 112 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 1n5qA1 PRO 112 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1n5qA1 PRO 112 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1n5qA1 PRO 112 HD3 -0.01 0.15 0.22 -0.04 3.65 3.96 1n5qA1 SER 113 H -0.01 0.05 0.08 -0.55 8.46 8.04 1n5qA1 SER 113 HA -0.01 0.05 0.06 -0.75 4.49 3.85 1n5qA1 SER 113 HB2 -0.01 0.36 0.48 -0.04 3.95 4.75 1n5qA1 SER 113 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97