============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 7 1.000 0.698 13.945 22.628 -99.200 -91.000 PHE 26 1.000 9.287 10.156 31.229 -99.200 -91.000 PHE 31 1.000 14.507 0.743 42.013 -99.200 -91.000 HIS 32 0.900 11.897 6.411 45.981 -99.200 -91.000 PHE 34 1.000 14.294 -1.014 51.073 -99.200 -91.000 PHE 43 1.000 -1.522 14.207 37.024 -99.200 -91.000 PHE 57 1.000 4.929 11.520 27.529 -99.200 -91.000 TRP 60 1.040 -4.422 10.355 35.289 -99.200 -91.000 TRP6 60 1.020 -5.324 10.917 37.399 -99.200 -91.000 TYR 68 0.840 -6.703 0.016 45.011 -99.200 -91.000 HIS 69 0.900 -10.242 -5.055 36.272 -99.200 -91.000 TYR 75 0.840 -7.464 6.324 38.026 -99.200 -91.000 TYR 76 0.840 -9.644 1.794 30.713 -99.200 -91.000 TYR 86 0.840 6.054 -8.576 30.451 -99.200 -91.000 PHE 94 1.000 3.883 -12.341 28.353 -99.200 -91.000 TRP 100 1.040 -4.245 -4.578 33.626 -99.200 -91.000 TRP6 100 1.020 -6.100 -3.249 34.268 -99.200 -91.000 PHE 131 1.000 13.405 -8.811 23.615 -99.200 -91.000 TYR 137 0.840 0.517 -9.989 23.923 -99.200 -91.000 PHE 145 1.000 8.668 -6.648 24.820 -99.200 -91.000 PHE 160 1.000 7.236 6.990 30.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6oA1 GLY 15 HA2 0.00 -0.13 0.26 -0.51 4.01 3.63 1n6oA1 GLY 15 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1n6oA1 ASN 16 H -0.00 0.03 0.16 -0.55 8.53 8.17 1n6oA1 ASN 16 HA -0.01 0.24 0.87 -0.75 4.76 5.11 1n6oA1 ASN 16 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 1n6oA1 ASN 16 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 1n6oA1 ASN 16 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 1n6oA1 ASN 16 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1n6oA1 LYS 17 H -0.00 0.27 0.09 -0.55 8.42 8.22 1n6oA1 LYS 17 HA -0.01 0.07 0.63 -0.75 4.32 4.25 1n6oA1 LYS 17 HB2 -0.00 0.07 0.06 -0.04 1.87 1.95 1n6oA1 LYS 17 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 1n6oA1 LYS 17 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1n6oA1 LYS 17 HG3 0.00 -0.10 0.06 -0.04 1.46 1.38 1n6oA1 LYS 17 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1n6oA1 LYS 17 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1n6oA1 LYS 17 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1n6oA1 LYS 17 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1n6oA1 ILE 18 H -0.03 0.21 0.23 -0.55 8.25 8.11 1n6oA1 ILE 18 HA -0.05 0.23 1.01 -0.75 4.18 4.62 1n6oA1 ILE 18 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 1n6oA1 ILE 18 HG12 -0.03 0.04 -0.01 -0.04 1.49 1.45 1n6oA1 ILE 18 HG13 -0.02 0.08 -0.54 -0.04 1.21 0.69 1n6oA1 ILE 18 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1n6oA1 ILE 18 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.75 1n6oA1 CYS 19 H -0.12 0.71 0.35 -0.55 8.50 8.90 1n6oA1 CYS 19 HA -0.23 0.17 0.98 -0.75 4.58 4.74 1n6oA1 CYS 19 HB2 -0.20 -0.04 -0.03 -0.04 2.97 2.65 1n6oA1 CYS 19 HB3 -0.72 0.06 0.01 -0.04 2.97 2.29 1n6oA1 GLN 20 H -0.52 0.29 0.23 -0.55 8.47 7.92 1n6oA1 GLN 20 HA -0.29 0.28 1.05 -0.75 4.36 4.65 1n6oA1 GLN 20 HB2 -0.12 -0.01 -0.08 -0.04 2.15 1.90 1n6oA1 GLN 20 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.91 1n6oA1 GLN 20 HG2 0.00 -0.03 -0.24 -0.04 2.40 2.10 1n6oA1 GLN 20 HG3 -0.02 0.11 0.00 -0.04 2.39 2.44 1n6oA1 GLN 20 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.89 1n6oA1 GLN 20 HE22 0.07 0.00 -0.10 -0.04 7.69 7.62 1n6oA1 PHE 21 H -0.02 0.62 0.37 -0.55 8.34 8.76 1n6oA1 PHE 21 HA 0.07 0.18 0.95 -0.75 4.62 5.07 1n6oA1 PHE 21 HB2 0.04 -0.05 -0.04 -0.04 3.15 3.07 1n6oA1 PHE 21 HB3 0.12 0.02 0.00 -0.04 3.06 3.16 1n6oA1 PHE 21 HD2 -0.13 -0.03 -0.06 -0.04 7.28 7.02 1n6oA1 PHE 21 HE2 -0.04 0.04 -0.09 -0.04 7.38 7.25 1n6oA1 PHE 21 HZ -0.01 0.19 -0.26 -0.04 7.32 7.20 1n6oA1 LYS 22 H 0.30 0.20 0.26 -0.55 8.42 8.63 1n6oA1 LYS 22 HA 0.33 0.21 0.96 -0.75 4.32 5.06 1n6oA1 LYS 22 HB2 0.28 -0.01 0.09 -0.04 1.87 2.20 1n6oA1 LYS 22 HB3 0.24 0.07 0.25 -0.04 1.79 2.31 1n6oA1 LYS 22 HG2 0.32 -0.07 -0.30 -0.04 1.46 1.37 1n6oA1 LYS 22 HG3 0.53 0.05 0.02 -0.04 1.46 2.03 1n6oA1 LYS 22 HD2 0.32 -0.03 -0.08 -0.04 1.69 1.86 1n6oA1 LYS 22 HD3 0.19 0.05 -0.48 -0.04 1.68 1.40 1n6oA1 LYS 22 HE2 0.13 0.19 -0.09 -0.04 2.99 3.18 1n6oA1 LYS 22 HE3 0.29 -0.05 -0.04 -0.04 2.99 3.15 1n6oA1 LEU 23 H 0.32 0.80 0.48 -0.55 8.37 9.43 1n6oA1 LEU 23 HA 0.19 0.40 1.06 -0.75 4.35 5.25 1n6oA1 LEU 23 HB2 0.29 0.01 -0.22 -0.04 1.64 1.68 1n6oA1 LEU 23 HB3 0.19 -0.06 -0.03 -0.04 1.64 1.70 1n6oA1 LEU 23 HG 0.02 0.06 -0.30 -0.04 1.64 1.38 1n6oA1 LEU 23 HD13 -0.18 -0.01 -0.20 -0.04 0.93 0.50 1n6oA1 LEU 23 HD23 0.04 -0.03 -0.48 -0.04 0.89 0.37 1n6oA1 VAL 24 H 0.12 0.55 0.44 -0.55 8.24 8.79 1n6oA1 VAL 24 HA 0.22 0.19 1.17 -0.75 4.13 4.95 1n6oA1 VAL 24 HB 0.23 0.17 -0.06 -0.04 2.12 2.42 1n6oA1 VAL 24 HG13 0.12 0.01 0.02 -0.04 0.97 1.08 1n6oA1 VAL 24 HG23 0.14 -0.02 -0.12 -0.04 0.95 0.91 1n6oA1 LEU 25 H 0.04 0.62 0.42 -0.55 8.37 8.90 1n6oA1 LEU 25 HA -0.08 0.30 1.16 -0.75 4.35 4.98 1n6oA1 LEU 25 HB2 -0.02 -0.10 0.17 -0.04 1.64 1.65 1n6oA1 LEU 25 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.51 1n6oA1 LEU 25 HG -0.06 0.07 -0.09 -0.04 1.64 1.51 1n6oA1 LEU 25 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.72 1n6oA1 LEU 25 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1n6oA1 LEU 26 H -0.19 0.65 0.40 -0.55 8.37 8.67 1n6oA1 LEU 26 HA -0.50 0.15 0.86 -0.75 4.35 4.10 1n6oA1 LEU 26 HB2 -0.53 0.01 -0.01 -0.04 1.64 1.07 1n6oA1 LEU 26 HB3 -1.91 -0.02 -0.00 -0.04 1.64 -0.33 1n6oA1 LEU 26 HG -0.24 -0.07 -0.63 -0.04 1.64 0.66 1n6oA1 LEU 26 HD13 -0.14 0.02 -0.14 -0.04 0.93 0.63 1n6oA1 LEU 26 HD23 -0.68 0.02 -0.04 -0.04 0.89 0.14 1n6oA1 GLY 27 H -0.55 0.26 0.13 -0.55 8.43 7.72 1n6oA1 GLY 27 HA2 0.10 0.04 0.38 -0.51 4.01 4.03 1n6oA1 GLY 27 HA3 -0.00 0.17 0.69 -0.51 4.01 4.36 1n6oA1 GLU 28 H 0.24 0.18 0.18 -0.55 8.60 8.65 1n6oA1 GLU 28 HA 0.23 0.14 0.43 -0.75 4.29 4.33 1n6oA1 GLU 28 HB2 0.16 0.04 0.18 -0.04 2.09 2.42 1n6oA1 GLU 28 HB3 0.15 -0.06 0.14 -0.04 1.99 2.17 1n6oA1 GLU 28 HG2 0.10 0.24 -0.11 -0.04 2.34 2.54 1n6oA1 GLU 28 HG3 0.11 -0.04 0.10 -0.04 2.34 2.46 1n6oA1 SER 29 H 0.14 0.17 0.03 -0.55 8.46 8.25 1n6oA1 SER 29 HA 0.10 -0.05 0.49 -0.75 4.49 4.28 1n6oA1 SER 29 HB2 0.13 -0.06 0.01 -0.04 3.95 3.99 1n6oA1 SER 29 HB3 0.10 0.06 0.06 -0.04 3.93 4.11 1n6oA1 LYS 30 H 0.07 0.05 0.19 -0.55 8.42 8.17 1n6oA1 LYS 30 HA 0.06 0.00 0.32 -0.75 4.32 3.95 1n6oA1 LYS 30 HB2 0.07 0.25 0.21 -0.04 1.87 2.34 1n6oA1 LYS 30 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 1n6oA1 LYS 30 HG2 0.07 -0.10 -0.56 -0.04 1.46 0.83 1n6oA1 LYS 30 HG3 0.06 0.06 -0.10 -0.04 1.46 1.44 1n6oA1 LYS 30 HD2 0.05 0.08 0.00 -0.04 1.69 1.78 1n6oA1 LYS 30 HD3 0.06 -0.13 -0.01 -0.04 1.68 1.56 1n6oA1 LYS 30 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.93 1n6oA1 LYS 30 HE3 0.05 0.07 -0.02 -0.04 2.99 3.05 1n6oA1 VAL 31 H 0.07 0.38 -0.32 -0.55 8.24 7.82 1n6oA1 VAL 31 HA 0.06 0.12 0.37 -0.75 4.13 3.92 1n6oA1 VAL 31 HB 0.06 -0.03 -0.42 -0.04 2.12 1.69 1n6oA1 VAL 31 HG13 0.12 0.06 -0.12 -0.04 0.97 0.99 1n6oA1 VAL 31 HG23 0.05 0.07 -0.25 -0.04 0.95 0.77 1n6oA1 GLY 32 H 0.04 -0.06 -0.26 -0.55 8.43 7.60 1n6oA1 GLY 32 HA2 0.05 0.03 0.14 -0.51 4.01 3.73 1n6oA1 GLY 32 HA3 0.04 0.24 0.81 -0.51 4.01 4.59 1n6oA1 LYS 33 H 0.02 0.08 -0.03 -0.55 8.42 7.93 1n6oA1 LYS 33 HA -0.00 0.13 0.30 -0.75 4.32 4.00 1n6oA1 LYS 33 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1n6oA1 LYS 33 HB3 -0.02 0.11 -0.09 -0.04 1.79 1.75 1n6oA1 LYS 33 HG2 -0.03 0.07 -0.16 -0.04 1.46 1.29 1n6oA1 LYS 33 HG3 -0.00 -0.14 -0.11 -0.04 1.46 1.16 1n6oA1 LYS 33 HD2 -0.09 0.11 -0.41 -0.04 1.69 1.25 1n6oA1 LYS 33 HD3 -0.10 -0.01 -0.61 -0.04 1.68 0.92 1n6oA1 LYS 33 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1n6oA1 LYS 33 HE3 -0.04 0.11 -0.16 -0.04 2.99 2.85 1n6oA1 SER 34 H 0.01 0.06 -0.13 -0.55 8.46 7.86 1n6oA1 SER 34 HA -0.00 0.15 0.37 -0.75 4.49 4.26 1n6oA1 SER 34 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.86 1n6oA1 SER 34 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 1n6oA1 SER 35 H 0.04 -0.01 -0.46 -0.55 8.46 7.48 1n6oA1 SER 35 HA 0.02 0.08 0.34 -0.75 4.49 4.17 1n6oA1 SER 35 HB2 0.13 0.06 0.06 -0.04 3.95 4.15 1n6oA1 SER 35 HB3 0.32 -0.01 -0.05 -0.04 3.93 4.15 1n6oA1 LEU 36 H 0.05 0.59 -0.12 -0.55 8.37 8.34 1n6oA1 LEU 36 HA 0.07 -0.03 0.42 -0.75 4.35 4.06 1n6oA1 LEU 36 HB2 0.04 0.11 0.11 -0.04 1.64 1.86 1n6oA1 LEU 36 HB3 0.10 0.05 -0.10 -0.04 1.64 1.65 1n6oA1 LEU 36 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 1n6oA1 LEU 36 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.66 1n6oA1 LEU 36 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1n6oA1 VAL 37 H 0.06 0.48 -0.16 -0.55 8.24 8.08 1n6oA1 VAL 37 HA 0.08 0.06 0.33 -0.75 4.13 3.84 1n6oA1 VAL 37 HB -0.00 0.04 0.06 -0.04 2.12 2.17 1n6oA1 VAL 37 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.67 1n6oA1 VAL 37 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 1n6oA1 LEU 38 H -0.01 0.61 -0.12 -0.55 8.37 8.30 1n6oA1 LEU 38 HA -0.07 0.01 0.42 -0.75 4.35 3.96 1n6oA1 LEU 38 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 1n6oA1 LEU 38 HB3 -0.14 -0.06 -0.07 -0.04 1.64 1.33 1n6oA1 LEU 38 HG -0.03 0.06 0.03 -0.04 1.64 1.66 1n6oA1 LEU 38 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.71 1n6oA1 LEU 38 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 1n6oA1 ARG 39 H 0.03 0.47 -0.27 -0.55 8.46 8.13 1n6oA1 ARG 39 HA -0.01 0.09 0.46 -0.75 4.34 4.13 1n6oA1 ARG 39 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1n6oA1 ARG 39 HB3 0.06 0.02 0.20 -0.04 1.80 2.05 1n6oA1 ARG 39 HG2 0.01 -0.15 0.01 -0.04 1.67 1.49 1n6oA1 ARG 39 HG3 0.05 -0.03 -0.29 -0.04 1.67 1.36 1n6oA1 ARG 39 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.09 1n6oA1 ARG 39 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.08 1n6oA1 PHE 40 H 0.10 0.47 -0.13 -0.55 8.34 8.22 1n6oA1 PHE 40 HA -0.14 -0.00 0.38 -0.75 4.62 4.11 1n6oA1 PHE 40 HB2 -0.29 -0.07 -0.02 -0.04 3.15 2.73 1n6oA1 PHE 40 HB3 -0.52 0.06 0.11 -0.04 3.06 2.66 1n6oA1 PHE 40 HD2 -0.62 -0.05 -0.10 -0.04 7.28 6.47 1n6oA1 PHE 40 HE2 -0.30 -0.00 -0.10 -0.04 7.38 6.94 1n6oA1 PHE 40 HZ 0.09 0.03 -0.19 -0.04 7.32 7.21 1n6oA1 VAL 41 H -0.13 0.61 -0.06 -0.55 8.24 8.11 1n6oA1 VAL 41 HA -0.49 0.12 0.55 -0.75 4.13 3.56 1n6oA1 VAL 41 HB -0.15 -0.06 0.08 -0.04 2.12 1.95 1n6oA1 VAL 41 HG13 -0.18 0.02 -0.05 -0.04 0.97 0.72 1n6oA1 VAL 41 HG23 -0.20 -0.01 -0.14 -0.04 0.95 0.56 1n6oA1 LYS 42 H -0.11 0.48 0.12 -0.55 8.42 8.35 1n6oA1 LYS 42 HA -0.10 0.23 0.93 -0.75 4.32 4.63 1n6oA1 LYS 42 HB2 -0.07 -0.04 0.07 -0.04 1.87 1.79 1n6oA1 LYS 42 HB3 -0.05 -0.02 0.12 -0.04 1.79 1.81 1n6oA1 LYS 42 HG2 -0.07 0.09 -0.10 -0.04 1.46 1.33 1n6oA1 LYS 42 HG3 -0.09 -0.06 -0.05 -0.04 1.46 1.22 1n6oA1 LYS 42 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 1n6oA1 LYS 42 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1n6oA1 LYS 42 HE2 -0.05 0.05 -0.01 -0.04 2.99 2.94 1n6oA1 LYS 42 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1n6oA1 GLY 43 H -0.09 0.25 -0.17 -0.55 8.43 7.88 1n6oA1 GLY 43 HA2 -0.03 0.18 0.39 -0.51 4.01 4.04 1n6oA1 GLY 43 HA3 -0.04 0.02 0.44 -0.51 4.01 3.92 1n6oA1 GLN 44 H -0.07 0.24 -0.29 -0.55 8.47 7.81 1n6oA1 GLN 44 HA -0.03 0.23 0.79 -0.75 4.36 4.59 1n6oA1 GLN 44 HB2 -0.25 -0.10 -0.17 -0.04 2.15 1.59 1n6oA1 GLN 44 HB3 -0.24 -0.07 -0.06 -0.04 2.02 1.61 1n6oA1 GLN 44 HG2 0.00 0.08 -0.15 -0.04 2.40 2.29 1n6oA1 GLN 44 HG3 -0.04 0.06 -0.25 -0.04 2.39 2.11 1n6oA1 GLN 44 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.93 1n6oA1 GLN 44 HE22 0.03 0.07 -0.03 -0.04 7.69 7.73 1n6oA1 PHE 45 H -0.08 0.30 0.07 -0.55 8.34 8.08 1n6oA1 PHE 45 HA -0.21 0.08 0.55 -0.75 4.62 4.28 1n6oA1 PHE 45 HB2 -0.08 0.25 -0.09 -0.04 3.15 3.19 1n6oA1 PHE 45 HB3 -0.07 0.03 0.04 -0.04 3.06 3.02 1n6oA1 PHE 45 HD2 -0.07 0.06 -0.15 -0.04 7.28 7.07 1n6oA1 PHE 45 HE2 -0.07 -0.03 -0.12 -0.04 7.38 7.11 1n6oA1 PHE 45 HZ -0.08 0.03 -0.10 -0.04 7.32 7.13 1n6oA1 HIS 46 H -0.73 0.17 -0.01 -0.55 8.41 7.29 1n6oA1 HIS 46 HA -0.37 0.23 0.97 -0.75 4.63 4.70 1n6oA1 HIS 46 HB2 -0.23 -0.05 0.07 -0.04 3.26 3.02 1n6oA1 HIS 46 HB3 -0.15 -0.02 -0.07 -0.04 3.20 2.92 1n6oA1 HIS 46 HD2 -0.08 0.14 -0.17 -0.04 6.97 6.81 1n6oA1 HIS 46 HE1 -0.04 0.06 -0.09 -0.04 7.75 7.63 1n6oA1 GLU 47 H -0.46 0.28 0.08 -0.55 8.60 7.96 1n6oA1 GLU 47 HA -0.49 0.04 0.37 -0.75 4.29 3.46 1n6oA1 GLU 47 HB2 -0.31 0.04 0.10 -0.04 2.09 1.88 1n6oA1 GLU 47 HB3 -1.16 0.02 0.06 -0.04 1.99 0.87 1n6oA1 GLU 47 HG2 -0.47 0.04 -0.01 -0.04 2.34 1.86 1n6oA1 GLU 47 HG3 -0.81 0.03 -0.09 -0.04 2.34 1.43 1n6oA1 PHE 48 H -0.23 0.02 -0.39 -0.55 8.34 7.18 1n6oA1 PHE 48 HA -0.03 0.28 0.84 -0.75 4.62 4.96 1n6oA1 PHE 48 HB2 -0.06 -0.01 0.03 -0.04 3.15 3.07 1n6oA1 PHE 48 HB3 -0.03 0.04 0.10 -0.04 3.06 3.13 1n6oA1 PHE 48 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 1n6oA1 PHE 48 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 1n6oA1 PHE 48 HZ 0.01 0.03 -0.03 -0.04 7.32 7.28 1n6oA1 GLN 49 H -0.09 0.34 -0.40 -0.55 8.47 7.76 1n6oA1 GLN 49 HA 0.03 -0.01 0.31 -0.75 4.36 3.94 1n6oA1 GLN 49 HB2 -0.07 0.11 0.08 -0.04 2.15 2.22 1n6oA1 GLN 49 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 1n6oA1 GLN 49 HG2 0.00 -0.20 -0.15 -0.04 2.40 2.02 1n6oA1 GLN 49 HG3 0.02 0.21 -0.18 -0.04 2.39 2.40 1n6oA1 GLN 49 HE21 0.09 0.04 -0.05 -0.04 6.97 7.01 1n6oA1 GLN 49 HE22 0.04 0.09 -0.03 -0.04 7.69 7.74 1n6oA1 GLU 50 H 0.03 0.09 0.15 -0.55 8.60 8.32 1n6oA1 GLU 50 HA 0.04 0.13 0.62 -0.75 4.29 4.32 1n6oA1 GLU 50 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 1n6oA1 GLU 50 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1n6oA1 GLU 50 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 1n6oA1 GLU 50 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 1n6oA1 SER 51 H 0.05 0.12 0.13 -0.55 8.46 8.21 1n6oA1 SER 51 HA 0.05 -0.09 0.39 -0.75 4.49 4.08 1n6oA1 SER 51 HB2 0.07 0.04 0.12 -0.04 3.95 4.14 1n6oA1 SER 51 HB3 0.09 0.08 -0.01 -0.04 3.93 4.06 1n6oA1 THR 52 H 0.02 -0.06 0.17 -0.55 8.28 7.87 1n6oA1 THR 52 HA -0.01 0.17 0.46 -0.75 4.39 4.25 1n6oA1 THR 52 HB -0.05 -0.13 -0.05 -0.04 4.32 4.05 1n6oA1 THR 52 HG23 -0.08 0.06 -0.35 -0.04 1.22 0.81 1n6oA1 ILE 53 H -0.05 0.25 0.06 -0.55 8.25 7.96 1n6oA1 ILE 53 HA -0.19 0.11 0.88 -0.75 4.18 4.23 1n6oA1 ILE 53 HB 0.00 0.03 0.19 -0.04 1.89 2.07 1n6oA1 ILE 53 HG12 0.11 -0.00 -0.09 -0.04 1.49 1.47 1n6oA1 ILE 53 HG13 0.04 0.03 -0.19 -0.04 1.21 1.04 1n6oA1 ILE 53 HG23 0.10 0.01 -0.08 -0.04 0.93 0.92 1n6oA1 ILE 53 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1n6oA1 GLY 54 H -1.56 0.14 0.03 -0.55 8.43 6.50 1n6oA1 GLY 54 HA2 -0.32 0.03 0.40 -0.51 4.01 3.61 1n6oA1 GLY 54 HA3 -0.08 0.15 0.53 -0.51 4.01 4.10 1n6oA1 ALA 55 H -0.05 0.58 0.29 -0.55 8.40 8.67 1n6oA1 ALA 55 HA -0.13 0.07 0.38 -0.75 4.34 3.90 1n6oA1 ALA 55 HB3 -0.34 0.04 -0.11 -0.04 1.41 0.95 1n6oA1 ALA 56 H -0.02 0.57 0.28 -0.55 8.40 8.68 1n6oA1 ALA 56 HA 0.01 0.17 0.85 -0.75 4.34 4.62 1n6oA1 ALA 56 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 1n6oA1 PHE 57 H -0.02 0.21 0.19 -0.55 8.34 8.17 1n6oA1 PHE 57 HA -0.48 0.36 1.17 -0.75 4.62 4.91 1n6oA1 PHE 57 HB2 -1.00 -0.01 -0.10 -0.04 3.15 2.00 1n6oA1 PHE 57 HB3 -0.38 -0.03 0.09 -0.04 3.06 2.70 1n6oA1 PHE 57 HD2 -1.40 -0.03 -0.18 -0.04 7.28 5.63 1n6oA1 PHE 57 HE2 -0.31 -0.01 -0.15 -0.04 7.38 6.87 1n6oA1 PHE 57 HZ -0.12 -0.01 -0.05 -0.04 7.32 7.11 1n6oA1 LEU 58 H -0.97 0.63 0.38 -0.55 8.37 7.86 1n6oA1 LEU 58 HA -0.34 0.15 0.82 -0.75 4.35 4.23 1n6oA1 LEU 58 HB2 -0.26 -0.03 -0.06 -0.04 1.64 1.24 1n6oA1 LEU 58 HB3 -0.21 0.06 0.08 -0.04 1.64 1.53 1n6oA1 LEU 58 HG -0.14 0.18 -0.24 -0.04 1.64 1.40 1n6oA1 LEU 58 HD13 -0.15 -0.07 -0.36 -0.04 0.93 0.30 1n6oA1 LEU 58 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1n6oA1 THR 59 H -0.22 0.23 0.24 -0.55 8.28 7.97 1n6oA1 THR 59 HA -0.20 0.36 1.15 -0.75 4.39 4.94 1n6oA1 THR 59 HB -0.04 0.07 0.11 -0.04 4.32 4.42 1n6oA1 THR 59 HG23 -0.08 -0.03 -0.11 -0.04 1.22 0.96 1n6oA1 GLN 60 H 0.02 0.50 0.37 -0.55 8.47 8.82 1n6oA1 GLN 60 HA -0.16 0.13 0.65 -0.75 4.36 4.23 1n6oA1 GLN 60 HB2 -0.42 0.04 -0.11 -0.04 2.15 1.61 1n6oA1 GLN 60 HB3 -0.22 -0.09 -0.06 -0.04 2.02 1.61 1n6oA1 GLN 60 HG2 -1.58 0.02 -0.12 -0.04 2.40 0.68 1n6oA1 GLN 60 HG3 -0.40 0.02 -0.25 -0.04 2.39 1.73 1n6oA1 GLN 60 HE21 -0.28 -0.03 0.14 -0.04 6.97 6.77 1n6oA1 GLN 60 HE22 -0.62 0.30 0.21 -0.04 7.69 7.53 1n6oA1 THR 61 H -0.10 0.26 0.22 -0.55 8.28 8.11 1n6oA1 THR 61 HA 0.01 0.35 1.13 -0.75 4.39 5.13 1n6oA1 THR 61 HB -0.04 -0.03 0.07 -0.04 4.32 4.29 1n6oA1 THR 61 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 1n6oA1 VAL 62 H 0.03 0.66 0.35 -0.55 8.24 8.74 1n6oA1 VAL 62 HA 0.03 0.20 0.95 -0.75 4.13 4.56 1n6oA1 VAL 62 HB 0.15 -0.02 0.04 -0.04 2.12 2.25 1n6oA1 VAL 62 HG13 0.29 -0.01 -0.24 -0.04 0.97 0.97 1n6oA1 VAL 62 HG23 0.21 0.02 -0.14 -0.04 0.95 0.99 1n6oA1 CYS 63 H 0.05 0.16 0.14 -0.55 8.50 8.30 1n6oA1 CYS 63 HA 0.02 0.25 0.94 -0.75 4.58 5.04 1n6oA1 CYS 63 HB2 0.01 0.01 0.01 -0.04 2.97 2.97 1n6oA1 CYS 63 HB3 0.02 -0.07 0.18 -0.04 2.97 3.07 1n6oA1 LEU 64 H 0.03 0.91 0.17 -0.55 8.37 8.94 1n6oA1 LEU 64 HA 0.05 0.12 0.93 -0.75 4.35 4.69 1n6oA1 LEU 64 HB2 0.07 -0.04 -0.14 -0.04 1.64 1.49 1n6oA1 LEU 64 HB3 0.05 0.05 0.09 -0.04 1.64 1.78 1n6oA1 LEU 64 HG 0.05 -0.05 -0.18 -0.04 1.64 1.41 1n6oA1 LEU 64 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1n6oA1 LEU 64 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 1n6oA1 ASP 65 H 0.03 0.18 -0.02 -0.55 8.40 8.04 1n6oA1 ASP 65 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1n6oA1 ASP 65 HB2 0.03 0.23 0.05 -0.04 2.71 2.97 1n6oA1 ASP 65 HB3 0.02 -0.02 0.20 -0.04 2.70 2.86 1n6oA1 ASP 66 H 0.02 0.15 0.25 -0.55 8.40 8.27 1n6oA1 ASP 66 HA 0.01 0.32 0.74 -0.75 4.63 4.95 1n6oA1 ASP 66 HB2 0.01 -0.10 0.21 -0.04 2.71 2.78 1n6oA1 ASP 66 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1n6oA1 THR 67 H 0.02 0.48 -0.27 -0.55 8.28 7.96 1n6oA1 THR 67 HA -0.00 0.30 0.97 -0.75 4.39 4.91 1n6oA1 THR 67 HB 0.03 0.06 0.02 -0.04 4.32 4.39 1n6oA1 THR 67 HG23 0.00 -0.02 -0.37 -0.04 1.22 0.80 1n6oA1 THR 68 H -0.02 0.77 0.26 -0.55 8.28 8.74 1n6oA1 THR 68 HA -0.01 0.17 0.90 -0.75 4.39 4.70 1n6oA1 THR 68 HB -0.03 0.01 0.25 -0.04 4.32 4.51 1n6oA1 THR 68 HG23 -0.03 -0.02 -0.13 -0.04 1.22 0.99 1n6oA1 VAL 69 H -0.02 0.50 0.24 -0.55 8.24 8.41 1n6oA1 VAL 69 HA -0.13 0.31 1.09 -0.75 4.13 4.65 1n6oA1 VAL 69 HB -0.08 -0.09 0.04 -0.04 2.12 1.95 1n6oA1 VAL 69 HG13 -0.33 -0.01 -0.29 -0.04 0.97 0.30 1n6oA1 VAL 69 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 1n6oA1 LYS 70 H -0.18 0.82 0.48 -0.55 8.42 8.98 1n6oA1 LYS 70 HA -0.04 0.17 1.10 -0.75 4.32 4.80 1n6oA1 LYS 70 HB2 -0.05 -0.00 0.03 -0.04 1.87 1.80 1n6oA1 LYS 70 HB3 -0.07 -0.03 0.18 -0.04 1.79 1.83 1n6oA1 LYS 70 HG2 0.02 -0.02 -0.33 -0.04 1.46 1.09 1n6oA1 LYS 70 HG3 0.00 0.01 -0.07 -0.04 1.46 1.35 1n6oA1 LYS 70 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.56 1n6oA1 LYS 70 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.55 1n6oA1 LYS 70 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.88 1n6oA1 LYS 70 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 1n6oA1 PHE 71 H 0.18 0.86 0.43 -0.55 8.34 9.27 1n6oA1 PHE 71 HA 0.16 0.25 0.98 -0.75 4.62 5.26 1n6oA1 PHE 71 HB2 0.14 0.02 0.17 -0.04 3.15 3.44 1n6oA1 PHE 71 HB3 0.14 -0.04 -0.10 -0.04 3.06 3.02 1n6oA1 PHE 71 HD2 0.28 0.05 -0.14 -0.04 7.28 7.43 1n6oA1 PHE 71 HE2 0.20 -0.01 -0.20 -0.04 7.38 7.33 1n6oA1 PHE 71 HZ 0.13 0.06 -0.06 -0.04 7.32 7.40 1n6oA1 GLU 72 H 0.27 0.71 0.37 -0.55 8.60 9.40 1n6oA1 GLU 72 HA -0.06 0.10 0.85 -0.75 4.29 4.42 1n6oA1 GLU 72 HB2 0.27 0.01 0.18 -0.04 2.09 2.50 1n6oA1 GLU 72 HB3 0.40 -0.01 0.04 -0.04 1.99 2.38 1n6oA1 GLU 72 HG2 0.24 0.01 -0.03 -0.04 2.34 2.51 1n6oA1 GLU 72 HG3 0.15 0.01 -0.13 -0.04 2.34 2.33 1n6oA1 ILE 73 H -0.56 0.70 0.32 -0.55 8.25 8.17 1n6oA1 ILE 73 HA 0.05 0.39 1.19 -0.75 4.18 5.06 1n6oA1 ILE 73 HB -0.25 -0.02 0.09 -0.04 1.89 1.67 1n6oA1 ILE 73 HG12 0.06 0.02 -0.25 -0.04 1.49 1.28 1n6oA1 ILE 73 HG13 0.01 -0.01 -0.42 -0.04 1.21 0.75 1n6oA1 ILE 73 HG23 0.02 -0.04 -0.31 -0.04 0.93 0.56 1n6oA1 ILE 73 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 1n6oA1 TRP 74 H 0.29 0.78 0.46 -0.55 7.97 8.96 1n6oA1 TRP 74 HA 0.04 0.21 1.03 -0.75 4.62 5.15 1n6oA1 TRP 74 HB2 0.10 0.05 0.27 -0.04 3.23 3.61 1n6oA1 TRP 74 HB3 -0.09 -0.06 0.02 -0.04 3.23 3.07 1n6oA1 TRP 74 HD1 0.24 0.08 -0.05 -0.04 7.22 7.45 1n6oA1 TRP 74 HE1 0.25 0.00 -0.08 -0.04 10.20 10.34 1n6oA1 TRP 74 HE3 -0.19 -0.04 -0.14 -0.04 7.59 7.18 1n6oA1 TRP 74 HZ2 -0.07 0.01 -0.06 -0.04 7.44 7.27 1n6oA1 TRP 74 HZ3 0.12 -0.03 -0.17 -0.04 7.13 7.02 1n6oA1 TRP 74 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.07 1n6oA1 ASP 75 H -0.01 0.71 0.27 -0.55 8.40 8.83 1n6oA1 ASP 75 HA -0.00 0.04 0.68 -0.75 4.63 4.60 1n6oA1 ASP 75 HB2 -0.04 0.02 -0.05 -0.04 2.71 2.60 1n6oA1 ASP 75 HB3 -0.05 0.06 0.16 -0.04 2.70 2.83 1n6oA1 THR 76 H -0.05 0.42 0.22 -0.55 8.28 8.32 1n6oA1 THR 76 HA -0.20 0.10 0.56 -0.75 4.39 4.10 1n6oA1 THR 76 HB -0.02 0.07 0.08 -0.04 4.32 4.41 1n6oA1 THR 76 HG23 -0.10 0.02 0.02 -0.04 1.22 1.11 1n6oA1 ALA 77 H -0.13 0.66 0.16 -0.55 8.40 8.54 1n6oA1 ALA 77 HA -0.04 -0.09 0.53 -0.75 4.34 3.99 1n6oA1 ALA 77 HB3 -0.38 0.01 -0.13 -0.04 1.41 0.86 1n6oA1 GLY 78 H 0.09 -0.02 0.16 -0.55 8.43 8.11 1n6oA1 GLY 78 HA2 0.18 0.19 0.41 -0.51 4.01 4.28 1n6oA1 GLY 78 HA3 0.14 0.08 0.24 -0.51 4.01 3.96 1n6oA1 GLN 79 H 0.29 0.05 -0.10 -0.55 8.47 8.16 1n6oA1 GLN 79 HA 0.15 0.01 0.47 -0.75 4.36 4.23 1n6oA1 GLN 79 HB2 0.28 0.05 0.08 -0.04 2.15 2.51 1n6oA1 GLN 79 HB3 0.07 -0.00 0.09 -0.04 2.02 2.14 1n6oA1 GLN 79 HG2 0.12 0.01 0.09 -0.04 2.40 2.58 1n6oA1 GLN 79 HG3 0.19 -0.10 0.11 -0.04 2.39 2.56 1n6oA1 GLN 79 HE21 0.15 0.08 -0.01 -0.04 6.97 7.15 1n6oA1 GLN 79 HE22 0.19 -0.04 0.03 -0.04 7.69 7.83 1n6oA1 GLU 80 H 0.08 0.13 0.23 -0.55 8.60 8.50 1n6oA1 GLU 80 HA 0.13 0.15 0.40 -0.75 4.29 4.21 1n6oA1 GLU 80 HB2 0.04 0.02 0.18 -0.04 2.09 2.30 1n6oA1 GLU 80 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 1n6oA1 GLU 80 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1n6oA1 GLU 80 HG3 0.06 0.01 -0.11 -0.04 2.34 2.26 1n6oA1 ARG 81 H -0.06 0.04 -0.24 -0.55 8.46 7.65 1n6oA1 ARG 81 HA -0.05 0.12 0.43 -0.75 4.34 4.09 1n6oA1 ARG 81 HB2 -0.20 0.07 0.10 -0.04 1.90 1.83 1n6oA1 ARG 81 HB3 -0.13 -0.01 0.09 -0.04 1.80 1.71 1n6oA1 ARG 81 HG2 -0.35 -0.13 -0.04 -0.04 1.67 1.11 1n6oA1 ARG 81 HG3 -1.19 0.06 -0.24 -0.04 1.67 0.27 1n6oA1 ARG 81 HD2 -0.31 0.05 -0.03 -0.04 3.22 2.89 1n6oA1 ARG 81 HD3 -0.16 0.01 0.00 -0.04 3.22 3.03 1n6oA1 TYR 82 H 0.07 0.50 -0.44 -0.55 8.29 7.88 1n6oA1 TYR 82 HA 0.13 0.17 0.82 -0.75 4.56 4.93 1n6oA1 TYR 82 HB2 0.17 0.26 0.00 -0.04 3.06 3.45 1n6oA1 TYR 82 HB3 0.18 0.01 0.18 -0.04 2.98 3.30 1n6oA1 TYR 82 HD2 0.11 0.03 -0.02 -0.04 7.15 7.23 1n6oA1 TYR 82 HE2 0.07 0.05 0.01 -0.04 6.85 6.95 1n6oA1 HIS 83 H 0.29 0.46 -0.18 -0.55 8.41 8.44 1n6oA1 HIS 83 HA 0.41 0.04 0.36 -0.75 4.63 4.69 1n6oA1 HIS 83 HB2 0.10 0.02 0.20 -0.04 3.26 3.55 1n6oA1 HIS 83 HB3 0.06 0.01 0.11 -0.04 3.20 3.34 1n6oA1 HIS 83 HD2 0.30 -0.05 0.12 -0.04 6.97 7.29 1n6oA1 HIS 83 HE1 -0.29 0.01 -0.03 -0.04 7.75 7.40 1n6oA1 SER 84 H 0.14 0.16 -0.27 -0.55 8.46 7.95 1n6oA1 SER 84 HA -0.01 0.10 0.37 -0.75 4.49 4.20 1n6oA1 SER 84 HB2 -0.01 0.03 0.10 -0.04 3.95 4.02 1n6oA1 SER 84 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1n6oA1 LEU 85 H 0.20 0.47 -0.45 -0.55 8.37 8.05 1n6oA1 LEU 85 HA -0.05 0.13 0.67 -0.75 4.35 4.34 1n6oA1 LEU 85 HB2 0.28 0.13 0.05 -0.04 1.64 2.06 1n6oA1 LEU 85 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1n6oA1 LEU 85 HG 0.20 -0.03 0.02 -0.04 1.64 1.79 1n6oA1 LEU 85 HD13 0.32 -0.01 0.06 -0.04 0.93 1.26 1n6oA1 LEU 85 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1n6oA1 ALA 86 H 0.26 0.47 -0.11 -0.55 8.40 8.47 1n6oA1 ALA 86 HA 0.26 -0.03 0.33 -0.75 4.34 4.15 1n6oA1 ALA 86 HB3 0.63 0.01 0.09 -0.04 1.41 2.10 1n6oA1 PRO 87 HA -1.71 0.03 0.38 -0.51 4.44 2.63 1n6oA1 PRO 87 HB2 -0.25 0.05 -0.03 -0.04 2.28 2.01 1n6oA1 PRO 87 HB3 -0.30 0.08 0.04 -0.04 2.02 1.80 1n6oA1 PRO 87 HG2 -0.06 0.06 0.01 -0.04 2.03 2.00 1n6oA1 PRO 87 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.96 1n6oA1 PRO 87 HD2 -0.07 0.25 -0.28 -0.04 3.68 3.54 1n6oA1 PRO 87 HD3 0.13 0.12 0.04 -0.04 3.65 3.90 1n6oA1 MET 88 H -0.44 0.42 -0.36 -0.55 8.47 7.55 1n6oA1 MET 88 HA -0.38 0.03 0.39 -0.75 4.52 3.81 1n6oA1 MET 88 HB2 -1.07 0.14 0.10 -0.04 2.15 1.27 1n6oA1 MET 88 HB3 -0.63 -0.05 0.05 -0.04 2.03 1.35 1n6oA1 MET 88 HG2 -0.31 0.02 0.08 -0.04 2.63 2.39 1n6oA1 MET 88 HG3 -0.31 -0.05 0.06 -0.04 2.56 2.22 1n6oA1 MET 88 HE3 -0.20 -0.01 0.02 -0.04 2.10 1.87 1n6oA1 TYR 89 H -0.54 0.43 -0.22 -0.55 8.29 7.41 1n6oA1 TYR 89 HA -0.67 0.14 0.73 -0.75 4.56 4.01 1n6oA1 TYR 89 HB2 -0.09 0.07 0.06 -0.04 3.06 3.06 1n6oA1 TYR 89 HB3 -0.13 -0.07 0.03 -0.04 2.98 2.77 1n6oA1 TYR 89 HD2 -0.76 0.02 -0.11 -0.04 7.15 6.25 1n6oA1 TYR 89 HE2 -0.20 -0.02 -0.14 -0.04 6.85 6.45 1n6oA1 TYR 90 H -0.24 0.39 0.04 -0.55 8.29 7.93 1n6oA1 TYR 90 HA 0.05 0.18 0.91 -0.75 4.56 4.94 1n6oA1 TYR 90 HB2 0.06 0.02 0.05 -0.04 3.06 3.15 1n6oA1 TYR 90 HB3 0.05 -0.07 -0.05 -0.04 2.98 2.86 1n6oA1 TYR 90 HD2 0.08 -0.00 -0.33 -0.04 7.15 6.86 1n6oA1 TYR 90 HE2 0.23 0.05 -0.25 -0.04 6.85 6.84 1n6oA1 ARG 91 H -0.19 0.44 -0.14 -0.55 8.46 8.02 1n6oA1 ARG 91 HA 0.11 0.06 0.36 -0.75 4.34 4.12 1n6oA1 ARG 91 HB2 -0.16 0.22 0.16 -0.04 1.90 2.07 1n6oA1 ARG 91 HB3 -0.10 -0.07 0.08 -0.04 1.80 1.67 1n6oA1 ARG 91 HG2 -0.04 -0.05 -0.05 -0.04 1.67 1.48 1n6oA1 ARG 91 HG3 0.01 0.01 -0.21 -0.04 1.67 1.44 1n6oA1 ARG 91 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 1n6oA1 ARG 91 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1n6oA1 GLY 92 H 0.01 0.12 -0.22 -0.55 8.43 7.80 1n6oA1 GLY 92 HA2 0.07 0.22 0.81 -0.51 4.01 4.61 1n6oA1 GLY 92 HA3 0.07 -0.06 0.31 -0.51 4.01 3.82 1n6oA1 ALA 93 H 0.14 0.40 -0.55 -0.55 8.40 7.84 1n6oA1 ALA 93 HA 0.19 -0.01 0.48 -0.75 4.34 4.24 1n6oA1 ALA 93 HB3 0.17 0.07 0.09 -0.04 1.41 1.69 1n6oA1 GLN 94 H 0.18 0.48 0.46 -0.55 8.47 9.05 1n6oA1 GLN 94 HA 0.09 0.14 0.76 -0.75 4.36 4.59 1n6oA1 GLN 94 HB2 0.21 -0.07 0.25 -0.04 2.15 2.50 1n6oA1 GLN 94 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1n6oA1 GLN 94 HG2 0.16 0.01 0.10 -0.04 2.40 2.64 1n6oA1 GLN 94 HG3 0.14 0.07 -0.01 -0.04 2.39 2.55 1n6oA1 GLN 94 HE21 0.24 0.07 0.17 -0.04 6.97 7.41 1n6oA1 GLN 94 HE22 0.32 0.02 0.10 -0.04 7.69 8.08 1n6oA1 ALA 95 H 0.13 0.32 0.28 -0.55 8.40 8.57 1n6oA1 ALA 95 HA 0.02 0.27 0.85 -0.75 4.34 4.73 1n6oA1 ALA 95 HB3 0.04 -0.00 -0.06 -0.04 1.41 1.35 1n6oA1 ALA 96 H -0.01 0.72 0.42 -0.55 8.40 8.99 1n6oA1 ALA 96 HA 0.01 0.17 1.02 -0.75 4.34 4.79 1n6oA1 ALA 96 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 1n6oA1 ILE 97 H -0.07 0.63 0.39 -0.55 8.25 8.65 1n6oA1 ILE 97 HA -0.10 0.26 0.98 -0.75 4.18 4.56 1n6oA1 ILE 97 HB -0.17 -0.10 0.09 -0.04 1.89 1.67 1n6oA1 ILE 97 HG12 -0.33 0.09 -0.13 -0.04 1.49 1.08 1n6oA1 ILE 97 HG13 -0.28 -0.00 -0.32 -0.04 1.21 0.57 1n6oA1 ILE 97 HG23 -0.17 -0.02 -0.31 -0.04 0.93 0.38 1n6oA1 ILE 97 HD13 -0.95 -0.02 -0.19 -0.04 0.88 -0.31 1n6oA1 VAL 98 H -0.00 0.81 0.28 -0.55 8.24 8.78 1n6oA1 VAL 98 HA -0.08 0.18 0.90 -0.75 4.13 4.38 1n6oA1 VAL 98 HB 0.11 0.01 0.15 -0.04 2.12 2.35 1n6oA1 VAL 98 HG13 0.15 0.02 -0.07 -0.04 0.97 1.03 1n6oA1 VAL 98 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1n6oA1 VAL 99 H -0.01 0.70 0.43 -0.55 8.24 8.80 1n6oA1 VAL 99 HA 0.06 0.22 1.12 -0.75 4.13 4.78 1n6oA1 VAL 99 HB 0.00 -0.09 -0.03 -0.04 2.12 1.96 1n6oA1 VAL 99 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 1n6oA1 VAL 99 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.67 1n6oA1 TYR 100 H -0.03 0.70 0.41 -0.55 8.29 8.82 1n6oA1 TYR 100 HA 0.10 0.11 0.66 -0.75 4.56 4.67 1n6oA1 TYR 100 HB2 0.16 -0.13 -0.26 -0.04 3.06 2.79 1n6oA1 TYR 100 HB3 0.17 0.11 -0.13 -0.04 2.98 3.08 1n6oA1 TYR 100 HD2 0.15 0.08 -0.29 -0.04 7.15 7.05 1n6oA1 TYR 100 HE2 0.09 0.02 -0.25 -0.04 6.85 6.67 1n6oA1 ASP 101 H 0.26 0.17 0.10 -0.55 8.40 8.38 1n6oA1 ASP 101 HA -0.04 0.28 0.81 -0.75 4.63 4.92 1n6oA1 ASP 101 HB2 0.06 0.06 0.02 -0.04 2.71 2.81 1n6oA1 ASP 101 HB3 0.11 -0.05 0.17 -0.04 2.70 2.89 1n6oA1 ILE 102 H -0.08 0.70 0.10 -0.55 8.25 8.42 1n6oA1 ILE 102 HA 0.19 0.06 0.31 -0.75 4.18 3.97 1n6oA1 ILE 102 HB 0.06 0.02 0.11 -0.04 1.89 2.03 1n6oA1 ILE 102 HG12 -0.03 0.09 -0.38 -0.04 1.49 1.13 1n6oA1 ILE 102 HG13 0.01 0.03 -0.37 -0.04 1.21 0.83 1n6oA1 ILE 102 HG23 -0.08 0.04 -0.16 -0.04 0.93 0.70 1n6oA1 ILE 102 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1n6oA1 THR 103 H 0.04 0.05 -0.56 -0.55 8.28 7.27 1n6oA1 THR 103 HA 0.03 0.18 0.76 -0.75 4.39 4.60 1n6oA1 THR 103 HB 0.03 0.18 0.15 -0.04 4.32 4.64 1n6oA1 THR 103 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1n6oA1 ASN 104 H 0.10 0.57 -0.29 -0.55 8.53 8.37 1n6oA1 ASN 104 HA 0.06 0.20 0.91 -0.75 4.76 5.18 1n6oA1 ASN 104 HB2 0.07 0.09 -0.17 -0.04 2.88 2.83 1n6oA1 ASN 104 HB3 0.11 -0.06 0.21 -0.04 2.79 3.01 1n6oA1 ASN 104 HD21 0.06 0.04 -0.01 -0.04 7.03 7.08 1n6oA1 ASN 104 HD22 0.06 0.07 -0.03 -0.04 7.74 7.80 1n6oA1 GLU 105 H 0.06 0.31 0.07 -0.55 8.60 8.49 1n6oA1 GLU 105 HA 0.11 0.08 0.35 -0.75 4.29 4.07 1n6oA1 GLU 105 HB2 0.04 0.18 0.08 -0.04 2.09 2.34 1n6oA1 GLU 105 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1n6oA1 GLU 105 HG2 0.06 -0.04 -0.16 -0.04 2.34 2.15 1n6oA1 GLU 105 HG3 0.13 -0.02 0.06 -0.04 2.34 2.47 1n6oA1 GLU 106 H 0.06 0.14 -0.12 -0.55 8.60 8.13 1n6oA1 GLU 106 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1n6oA1 GLU 106 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1n6oA1 GLU 106 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 1n6oA1 GLU 106 HG2 0.01 0.05 0.05 -0.04 2.34 2.42 1n6oA1 GLU 106 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1n6oA1 SER 107 H 0.10 0.19 -0.30 -0.55 8.46 7.90 1n6oA1 SER 107 HA 0.11 0.06 0.50 -0.75 4.49 4.40 1n6oA1 SER 107 HB2 0.17 -0.02 0.15 -0.04 3.95 4.22 1n6oA1 SER 107 HB3 0.13 0.03 0.12 -0.04 3.93 4.16 1n6oA1 PHE 108 H 0.19 0.32 -0.23 -0.55 8.34 8.06 1n6oA1 PHE 108 HA -0.39 0.02 0.42 -0.75 4.62 3.92 1n6oA1 PHE 108 HB2 -0.28 -0.02 0.03 -0.04 3.15 2.85 1n6oA1 PHE 108 HB3 -0.18 0.18 0.19 -0.04 3.06 3.21 1n6oA1 PHE 108 HD2 -0.92 -0.01 -0.04 -0.04 7.28 6.27 1n6oA1 PHE 108 HE2 -0.42 0.03 -0.09 -0.04 7.38 6.86 1n6oA1 PHE 108 HZ -0.37 0.05 -0.13 -0.04 7.32 6.82 1n6oA1 ALA 109 H -0.04 0.53 -0.04 -0.55 8.40 8.31 1n6oA1 ALA 109 HA -0.42 0.06 0.44 -0.75 4.34 3.67 1n6oA1 ALA 109 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 1n6oA1 ARG 110 H -0.03 0.43 -0.20 -0.55 8.46 8.10 1n6oA1 ARG 110 HA -0.11 0.06 0.40 -0.75 4.34 3.93 1n6oA1 ARG 110 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 1n6oA1 ARG 110 HB3 0.10 0.04 0.20 -0.04 1.80 2.10 1n6oA1 ARG 110 HG2 0.14 -0.09 0.02 -0.04 1.67 1.70 1n6oA1 ARG 110 HG3 0.09 -0.01 -0.15 -0.04 1.67 1.55 1n6oA1 ARG 110 HD2 -0.21 0.02 0.09 -0.04 3.22 3.08 1n6oA1 ARG 110 HD3 -0.09 -0.01 0.04 -0.04 3.22 3.12 1n6oA1 ALA 111 H 0.02 0.44 -0.25 -0.55 8.40 8.06 1n6oA1 ALA 111 HA 0.32 -0.03 0.38 -0.75 4.34 4.26 1n6oA1 ALA 111 HB3 0.10 0.06 -0.01 -0.04 1.41 1.52 1n6oA1 LYS 112 H -0.29 0.41 -0.27 -0.55 8.42 7.71 1n6oA1 LYS 112 HA -0.05 0.05 0.35 -0.75 4.32 3.92 1n6oA1 LYS 112 HB2 -0.33 0.15 0.13 -0.04 1.87 1.78 1n6oA1 LYS 112 HB3 -0.22 -0.00 0.02 -0.04 1.79 1.55 1n6oA1 LYS 112 HG2 -1.53 -0.01 -0.02 -0.04 1.46 -0.15 1n6oA1 LYS 112 HG3 -1.07 0.19 0.05 -0.04 1.46 0.59 1n6oA1 LYS 112 HD2 -0.61 -0.02 -0.01 -0.04 1.69 1.00 1n6oA1 LYS 112 HD3 -0.60 0.03 -0.02 -0.04 1.68 1.04 1n6oA1 LYS 112 HE2 -1.63 0.01 -0.07 -0.04 2.99 1.26 1n6oA1 LYS 112 HE3 -2.20 -0.05 -0.13 -0.04 2.99 0.58 1n6oA1 ASN 113 H -0.12 0.35 -0.32 -0.55 8.53 7.89 1n6oA1 ASN 113 HA -0.08 0.07 0.50 -0.75 4.76 4.49 1n6oA1 ASN 113 HB2 -0.24 0.12 0.16 -0.04 2.88 2.88 1n6oA1 ASN 113 HB3 -0.23 -0.03 0.03 -0.04 2.79 2.51 1n6oA1 ASN 113 HD21 -0.12 -0.04 -0.04 -0.04 7.03 6.79 1n6oA1 ASN 113 HD22 -0.15 -0.06 -0.02 -0.04 7.74 7.47 1n6oA1 TRP 114 H 0.08 0.39 -0.15 -0.55 7.97 7.74 1n6oA1 TRP 114 HA -0.02 0.03 0.45 -0.75 4.62 4.32 1n6oA1 TRP 114 HB2 -0.01 0.13 0.15 -0.04 3.23 3.46 1n6oA1 TRP 114 HB3 -0.01 -0.01 -0.09 -0.04 3.23 3.08 1n6oA1 TRP 114 HD1 -0.01 -0.03 -0.18 -0.04 7.22 6.96 1n6oA1 TRP 114 HE1 -0.03 -0.06 -0.19 -0.04 10.20 9.88 1n6oA1 TRP 114 HE3 0.01 0.02 0.01 -0.04 7.59 7.60 1n6oA1 TRP 114 HZ2 -0.09 0.03 -0.06 -0.04 7.44 7.28 1n6oA1 TRP 114 HZ3 0.30 0.04 -0.03 -0.04 7.13 7.40 1n6oA1 TRP 114 HH2 0.10 0.04 0.03 -0.04 7.19 7.32 1n6oA1 VAL 115 H 0.17 0.49 -0.20 -0.55 8.24 8.15 1n6oA1 VAL 115 HA 0.09 0.03 0.34 -0.75 4.13 3.83 1n6oA1 VAL 115 HB 0.14 0.11 0.14 -0.04 2.12 2.47 1n6oA1 VAL 115 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1n6oA1 VAL 115 HG23 0.15 0.01 -0.07 -0.04 0.95 1.01 1n6oA1 LYS 116 H 0.04 0.46 -0.18 -0.55 8.42 8.19 1n6oA1 LYS 116 HA 0.01 0.07 0.38 -0.75 4.32 4.01 1n6oA1 LYS 116 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 1n6oA1 LYS 116 HB3 -0.01 -0.03 -0.00 -0.04 1.79 1.71 1n6oA1 LYS 116 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1n6oA1 LYS 116 HG3 0.01 0.30 0.12 -0.04 1.46 1.85 1n6oA1 LYS 116 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 1n6oA1 LYS 116 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1n6oA1 LYS 116 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1n6oA1 LYS 116 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 1n6oA1 GLU 117 H 0.03 0.46 -0.25 -0.55 8.60 8.29 1n6oA1 GLU 117 HA 0.02 0.02 0.38 -0.75 4.29 3.96 1n6oA1 GLU 117 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 1n6oA1 GLU 117 HB3 0.14 0.07 0.14 -0.04 1.99 2.30 1n6oA1 GLU 117 HG2 0.08 0.01 -0.24 -0.04 2.34 2.15 1n6oA1 GLU 117 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 1n6oA1 LEU 118 H 0.01 0.55 -0.21 -0.55 8.37 8.17 1n6oA1 LEU 118 HA -0.32 -0.04 0.42 -0.75 4.35 3.65 1n6oA1 LEU 118 HB2 -0.03 0.14 0.13 -0.04 1.64 1.84 1n6oA1 LEU 118 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.47 1n6oA1 LEU 118 HG -0.05 0.06 -0.03 -0.04 1.64 1.59 1n6oA1 LEU 118 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1n6oA1 LEU 118 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.33 1n6oA1 GLN 119 H -0.02 0.56 -0.09 -0.55 8.47 8.37 1n6oA1 GLN 119 HA -0.02 0.10 0.33 -0.75 4.36 4.02 1n6oA1 GLN 119 HB2 -0.01 -0.00 0.11 -0.04 2.15 2.20 1n6oA1 GLN 119 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.00 1n6oA1 GLN 119 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 1n6oA1 GLN 119 HG3 -0.01 0.19 0.07 -0.04 2.39 2.60 1n6oA1 GLN 119 HE21 -0.07 0.13 0.06 -0.04 6.97 7.05 1n6oA1 GLN 119 HE22 -0.04 0.03 0.02 -0.04 7.69 7.66 1n6oA1 ARG 120 H -0.01 0.27 -0.43 -0.55 8.46 7.74 1n6oA1 ARG 120 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1n6oA1 ARG 120 HB2 0.01 -0.00 0.06 -0.04 1.90 1.93 1n6oA1 ARG 120 HB3 0.01 -0.09 0.04 -0.04 1.80 1.73 1n6oA1 ARG 120 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.54 1n6oA1 ARG 120 HG3 -0.00 0.18 0.00 -0.04 1.67 1.81 1n6oA1 ARG 120 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.05 1n6oA1 ARG 120 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1n6oA1 GLN 121 H -0.00 0.41 0.01 -0.55 8.47 8.34 1n6oA1 GLN 121 HA 0.07 0.21 1.12 -0.75 4.36 5.01 1n6oA1 GLN 121 HB2 0.19 0.01 0.01 -0.04 2.15 2.31 1n6oA1 GLN 121 HB3 0.20 -0.10 0.07 -0.04 2.02 2.15 1n6oA1 GLN 121 HG2 0.06 0.00 -0.11 -0.04 2.40 2.31 1n6oA1 GLN 121 HG3 0.12 -0.12 -0.03 -0.04 2.39 2.33 1n6oA1 GLN 121 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.87 1n6oA1 GLN 121 HE22 0.03 -0.06 -0.09 -0.04 7.69 7.53 1n6oA1 ALA 122 H -0.03 0.46 0.16 -0.55 8.40 8.44 1n6oA1 ALA 122 HA 0.22 0.08 0.66 -0.75 4.34 4.54 1n6oA1 ALA 122 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1n6oA1 SER 123 H 0.09 0.17 0.16 -0.55 8.46 8.34 1n6oA1 SER 123 HA 0.05 0.07 0.44 -0.75 4.49 4.29 1n6oA1 SER 123 HB2 0.07 0.08 0.15 -0.04 3.95 4.21 1n6oA1 SER 123 HB3 0.06 0.09 0.14 -0.04 3.93 4.18 1n6oA1 PRO 124 HA 0.01 0.21 0.47 -0.51 4.44 4.62 1n6oA1 PRO 124 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1n6oA1 PRO 124 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1n6oA1 PRO 124 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 1n6oA1 PRO 124 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 1n6oA1 PRO 124 HD2 0.03 0.02 0.23 -0.04 3.68 3.93 1n6oA1 PRO 124 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1n6oA1 ASN 125 H 0.03 0.04 -0.29 -0.55 8.53 7.76 1n6oA1 ASN 125 HA 0.01 0.21 0.77 -0.75 4.76 4.99 1n6oA1 ASN 125 HB2 0.03 -0.02 0.04 -0.04 2.88 2.88 1n6oA1 ASN 125 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 1n6oA1 ASN 125 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1n6oA1 ASN 125 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 1n6oA1 ILE 126 H 0.02 0.36 -0.45 -0.55 8.25 7.62 1n6oA1 ILE 126 HA 0.02 0.14 0.37 -0.75 4.18 3.96 1n6oA1 ILE 126 HB 0.04 0.01 0.01 -0.04 1.89 1.91 1n6oA1 ILE 126 HG12 0.01 -0.01 -0.48 -0.04 1.49 0.97 1n6oA1 ILE 126 HG13 0.04 -0.02 -0.67 -0.04 1.21 0.52 1n6oA1 ILE 126 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.72 1n6oA1 ILE 126 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.60 1n6oA1 VAL 127 H -0.01 0.56 0.36 -0.55 8.24 8.60 1n6oA1 VAL 127 HA -0.02 0.15 0.76 -0.75 4.13 4.27 1n6oA1 VAL 127 HB -0.04 -0.03 0.27 -0.04 2.12 2.28 1n6oA1 VAL 127 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1n6oA1 VAL 127 HG23 -0.05 0.04 0.00 -0.04 0.95 0.91 1n6oA1 ILE 128 H -0.02 0.33 0.18 -0.55 8.25 8.19 1n6oA1 ILE 128 HA -0.02 0.14 1.06 -0.75 4.18 4.61 1n6oA1 ILE 128 HB -0.01 0.10 0.13 -0.04 1.89 2.07 1n6oA1 ILE 128 HG12 -0.01 -0.07 -0.22 -0.04 1.49 1.14 1n6oA1 ILE 128 HG13 -0.01 0.13 -0.34 -0.04 1.21 0.95 1n6oA1 ILE 128 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 1n6oA1 ILE 128 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1n6oA1 ALA 129 H -0.04 0.71 0.43 -0.55 8.40 8.96 1n6oA1 ALA 129 HA -0.00 0.06 1.02 -0.75 4.34 4.67 1n6oA1 ALA 129 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.34 1n6oA1 LEU 130 H 0.10 0.77 0.17 -0.55 8.37 8.87 1n6oA1 LEU 130 HA 0.15 0.26 0.96 -0.75 4.35 4.97 1n6oA1 LEU 130 HB2 0.21 0.06 -0.19 -0.04 1.64 1.68 1n6oA1 LEU 130 HB3 0.41 -0.07 -0.04 -0.04 1.64 1.90 1n6oA1 LEU 130 HG 0.64 -0.08 -0.35 -0.04 1.64 1.80 1n6oA1 LEU 130 HD13 0.30 0.05 -0.12 -0.04 0.93 1.12 1n6oA1 LEU 130 HD23 0.22 -0.01 -0.16 -0.04 0.89 0.90 1n6oA1 SER 131 H 0.10 0.72 0.29 -0.55 8.46 9.03 1n6oA1 SER 131 HA -0.07 0.37 1.05 -0.75 4.49 5.08 1n6oA1 SER 131 HB2 -0.13 0.07 -0.09 -0.04 3.95 3.76 1n6oA1 SER 131 HB3 -0.07 0.01 0.02 -0.04 3.93 3.85 1n6oA1 GLY 132 H -0.15 0.58 0.21 -0.55 8.43 8.52 1n6oA1 GLY 132 HA2 -1.48 0.09 0.72 -0.51 4.01 2.84 1n6oA1 GLY 132 HA3 -0.28 0.01 0.33 -0.51 4.01 3.56 1n6oA1 ASN 133 H -0.35 0.75 0.16 -0.55 8.53 8.54 1n6oA1 ASN 133 HA -0.13 0.16 0.71 -0.75 4.76 4.75 1n6oA1 ASN 133 HB2 -0.11 0.01 -0.02 -0.04 2.88 2.72 1n6oA1 ASN 133 HB3 -0.08 0.26 0.13 -0.04 2.79 3.06 1n6oA1 ASN 133 HD21 0.00 -0.17 0.09 -0.04 7.03 6.91 1n6oA1 ASN 133 HD22 -0.01 0.58 0.22 -0.04 7.74 8.50 1n6oA1 LYS 134 H -0.08 0.05 0.31 -0.55 8.42 8.14 1n6oA1 LYS 134 HA -0.07 -0.08 0.45 -0.75 4.32 3.86 1n6oA1 LYS 134 HB2 -0.03 0.10 0.34 -0.04 1.87 2.24 1n6oA1 LYS 134 HB3 -0.02 0.01 0.23 -0.04 1.79 1.96 1n6oA1 LYS 134 HG2 -0.01 -0.08 0.00 -0.04 1.46 1.33 1n6oA1 LYS 134 HG3 -0.02 0.10 -0.28 -0.04 1.46 1.22 1n6oA1 LYS 134 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1n6oA1 LYS 134 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1n6oA1 LYS 134 HE2 0.05 -0.08 -0.16 -0.04 2.99 2.75 1n6oA1 LYS 134 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1n6oA1 ALA 135 H -0.08 0.55 0.15 -0.55 8.40 8.47 1n6oA1 ALA 135 HA -0.04 0.11 0.25 -0.75 4.34 3.91 1n6oA1 ALA 135 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.26 1n6oA1 ASP 136 H -0.08 -0.06 -0.37 -0.55 8.40 7.34 1n6oA1 ASP 136 HA -0.06 0.15 0.47 -0.75 4.63 4.44 1n6oA1 ASP 136 HB2 -0.08 0.12 0.05 -0.04 2.71 2.76 1n6oA1 ASP 136 HB3 -0.10 -0.07 0.06 -0.04 2.70 2.54 1n6oA1 LEU 137 H -0.04 0.51 -0.43 -0.55 8.37 7.87 1n6oA1 LEU 137 HA -0.02 0.18 0.70 -0.75 4.35 4.46 1n6oA1 LEU 137 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 1n6oA1 LEU 137 HB3 -0.00 0.00 0.14 -0.04 1.64 1.74 1n6oA1 LEU 137 HG -0.03 -0.15 -0.04 -0.04 1.64 1.38 1n6oA1 LEU 137 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1n6oA1 LEU 137 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 1n6oA1 ALA 138 H -0.02 0.32 -0.54 -0.55 8.40 7.61 1n6oA1 ALA 138 HA -0.00 0.02 0.30 -0.75 4.34 3.90 1n6oA1 ALA 138 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1n6oA1 ASN 139 H -0.01 0.11 -0.40 -0.55 8.53 7.69 1n6oA1 ASN 139 HA -0.00 0.10 0.45 -0.75 4.76 4.56 1n6oA1 ASN 139 HB2 -0.00 0.04 0.11 -0.04 2.88 2.98 1n6oA1 ASN 139 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 1n6oA1 ASN 139 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.90 1n6oA1 ASN 139 HD22 0.00 0.02 -0.08 -0.04 7.74 7.64 1n6oA1 LYS 140 H 0.00 0.45 -0.52 -0.55 8.42 7.80 1n6oA1 LYS 140 HA 0.01 0.21 0.81 -0.75 4.32 4.59 1n6oA1 LYS 140 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1n6oA1 LYS 140 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1n6oA1 LYS 140 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 1n6oA1 LYS 140 HG3 0.00 -0.10 -0.23 -0.04 1.46 1.10 1n6oA1 LYS 140 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1n6oA1 LYS 140 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1n6oA1 LYS 140 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1n6oA1 LYS 140 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1n6oA1 ARG 141 H 0.01 0.37 -0.18 -0.55 8.46 8.11 1n6oA1 ARG 141 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 1n6oA1 ARG 141 HB2 0.02 -0.02 0.15 -0.04 1.90 2.01 1n6oA1 ARG 141 HB3 0.01 0.05 0.09 -0.04 1.80 1.91 1n6oA1 ARG 141 HG2 0.01 -0.06 -0.42 -0.04 1.67 1.16 1n6oA1 ARG 141 HG3 0.03 0.02 0.03 -0.04 1.67 1.72 1n6oA1 ARG 141 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 1n6oA1 ARG 141 HD3 0.05 -0.13 -0.09 -0.04 3.22 3.01 1n6oA1 ALA 142 H 0.02 0.57 0.46 -0.55 8.40 8.91 1n6oA1 ALA 142 HA 0.01 0.20 0.79 -0.75 4.34 4.58 1n6oA1 ALA 142 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 1n6oA1 VAL 143 H -0.00 0.28 0.20 -0.55 8.24 8.17 1n6oA1 VAL 143 HA -0.16 0.19 0.98 -0.75 4.13 4.38 1n6oA1 VAL 143 HB -0.03 -0.04 0.10 -0.04 2.12 2.11 1n6oA1 VAL 143 HG13 -1.15 0.03 -0.14 -0.04 0.97 -0.33 1n6oA1 VAL 143 HG23 -0.12 -0.00 -0.25 -0.04 0.95 0.54 1n6oA1 ASP 144 H -0.10 0.19 0.04 -0.55 8.40 7.99 1n6oA1 ASP 144 HA 0.03 0.08 0.40 -0.75 4.63 4.39 1n6oA1 ASP 144 HB2 -0.01 0.14 0.08 -0.04 2.71 2.89 1n6oA1 ASP 144 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.71 1n6oA1 PHE 145 H 0.20 0.19 0.20 -0.55 8.34 8.38 1n6oA1 PHE 145 HA 0.13 0.11 0.41 -0.75 4.62 4.52 1n6oA1 PHE 145 HB2 0.07 0.06 0.16 -0.04 3.15 3.39 1n6oA1 PHE 145 HB3 0.05 -0.02 0.16 -0.04 3.06 3.21 1n6oA1 PHE 145 HD2 0.11 -0.02 -0.09 -0.04 7.28 7.24 1n6oA1 PHE 145 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1n6oA1 PHE 145 HZ 0.05 0.08 -0.02 -0.04 7.32 7.39 1n6oA1 GLN 146 H 0.20 0.12 -0.05 -0.55 8.47 8.19 1n6oA1 GLN 146 HA 0.02 0.12 0.38 -0.75 4.36 4.13 1n6oA1 GLN 146 HB2 0.06 -0.01 0.03 -0.04 2.15 2.19 1n6oA1 GLN 146 HB3 0.06 0.08 0.02 -0.04 2.02 2.14 1n6oA1 GLN 146 HG2 0.22 -0.09 0.07 -0.04 2.40 2.56 1n6oA1 GLN 146 HG3 0.11 0.08 0.02 -0.04 2.39 2.55 1n6oA1 GLN 146 HE21 0.22 0.06 -0.02 -0.04 6.97 7.19 1n6oA1 GLN 146 HE22 0.17 -0.01 -0.00 -0.04 7.69 7.81 1n6oA1 GLU 147 H -0.03 0.04 -0.40 -0.55 8.60 7.66 1n6oA1 GLU 147 HA -0.02 0.11 0.39 -0.75 4.29 4.01 1n6oA1 GLU 147 HB2 -0.10 0.05 0.06 -0.04 2.09 2.06 1n6oA1 GLU 147 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 1n6oA1 GLU 147 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.35 1n6oA1 GLU 147 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.21 1n6oA1 ALA 148 H -0.24 0.46 -0.21 -0.55 8.40 7.87 1n6oA1 ALA 148 HA -0.08 0.04 0.39 -0.75 4.34 3.94 1n6oA1 ALA 148 HB3 -0.58 0.02 -0.00 -0.04 1.41 0.80 1n6oA1 GLN 149 H -0.45 0.49 -0.16 -0.55 8.47 7.80 1n6oA1 GLN 149 HA -0.39 0.04 0.37 -0.75 4.36 3.63 1n6oA1 GLN 149 HB2 -0.38 -0.02 0.06 -0.04 2.15 1.77 1n6oA1 GLN 149 HB3 -0.14 0.06 0.14 -0.04 2.02 2.04 1n6oA1 GLN 149 HG2 0.06 -0.02 -0.03 -0.04 2.40 2.37 1n6oA1 GLN 149 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.18 1n6oA1 GLN 149 HE21 0.15 0.05 0.06 -0.04 6.97 7.19 1n6oA1 GLN 149 HE22 0.04 -0.03 0.07 -0.04 7.69 7.73 1n6oA1 SER 150 H -0.10 0.55 -0.17 -0.55 8.46 8.19 1n6oA1 SER 150 HA -0.04 0.03 0.43 -0.75 4.49 4.16 1n6oA1 SER 150 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 1n6oA1 SER 150 HB3 -0.01 0.08 0.16 -0.04 3.93 4.12 1n6oA1 TYR 151 H 0.05 0.52 -0.12 -0.55 8.29 8.19 1n6oA1 TYR 151 HA -0.07 0.03 0.40 -0.75 4.56 4.16 1n6oA1 TYR 151 HB2 -0.03 -0.03 0.08 -0.04 3.06 3.03 1n6oA1 TYR 151 HB3 -0.07 0.06 0.15 -0.04 2.98 3.08 1n6oA1 TYR 151 HD2 -0.11 0.00 -0.09 -0.04 7.15 6.91 1n6oA1 TYR 151 HE2 -0.11 0.00 -0.11 -0.04 6.85 6.59 1n6oA1 ALA 152 H -0.12 0.55 -0.22 -0.55 8.40 8.05 1n6oA1 ALA 152 HA -0.31 0.02 0.34 -0.75 4.34 3.64 1n6oA1 ALA 152 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 1n6oA1 ASP 153 H -0.10 0.57 -0.08 -0.55 8.40 8.24 1n6oA1 ASP 153 HA -0.05 0.04 0.46 -0.75 4.63 4.33 1n6oA1 ASP 153 HB2 -0.05 0.04 0.20 -0.04 2.71 2.86 1n6oA1 ASP 153 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 1n6oA1 ASP 154 H -0.12 0.61 -0.08 -0.55 8.40 8.25 1n6oA1 ASP 154 HA -0.07 0.02 0.44 -0.75 4.63 4.26 1n6oA1 ASP 154 HB2 -0.14 0.09 0.11 -0.04 2.71 2.73 1n6oA1 ASP 154 HB3 -0.08 -0.05 0.06 -0.04 2.70 2.58 1n6oA1 ASN 155 H -0.26 0.27 -0.50 -0.55 8.53 7.50 1n6oA1 ASN 155 HA -0.14 0.19 0.89 -0.75 4.76 4.95 1n6oA1 ASN 155 HB2 -0.54 0.04 0.02 -0.04 2.88 2.36 1n6oA1 ASN 155 HB3 -0.23 -0.03 0.09 -0.04 2.79 2.58 1n6oA1 ASN 155 HD21 -0.22 -0.11 -0.07 -0.04 7.03 6.59 1n6oA1 ASN 155 HD22 -0.79 0.46 0.04 -0.04 7.74 7.41 1n6oA1 SER 156 H -0.10 0.29 -0.27 -0.55 8.46 7.83 1n6oA1 SER 156 HA -0.05 -0.01 0.35 -0.75 4.49 4.03 1n6oA1 SER 156 HB2 -0.05 0.17 0.07 -0.04 3.95 4.10 1n6oA1 SER 156 HB3 -0.04 -0.05 0.18 -0.04 3.93 3.99 1n6oA1 LEU 157 H -0.08 0.58 0.09 -0.55 8.37 8.42 1n6oA1 LEU 157 HA -0.02 0.38 0.97 -0.75 4.35 4.93 1n6oA1 LEU 157 HB2 -0.02 -0.18 -0.08 -0.04 1.64 1.32 1n6oA1 LEU 157 HB3 0.03 -0.06 -0.20 -0.04 1.64 1.36 1n6oA1 LEU 157 HG -0.19 0.03 -0.30 -0.04 1.64 1.14 1n6oA1 LEU 157 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.65 1n6oA1 LEU 157 HD23 -0.04 0.06 -0.23 -0.04 0.89 0.64 1n6oA1 LEU 158 H 0.01 0.63 0.35 -0.55 8.37 8.81 1n6oA1 LEU 158 HA 0.03 0.07 0.56 -0.75 4.35 4.26 1n6oA1 LEU 158 HB2 -0.02 0.11 0.03 -0.04 1.64 1.73 1n6oA1 LEU 158 HB3 -0.03 -0.11 0.18 -0.04 1.64 1.65 1n6oA1 LEU 158 HG -0.01 0.03 -0.05 -0.04 1.64 1.56 1n6oA1 LEU 158 HD13 -0.04 -0.00 -0.23 -0.04 0.93 0.62 1n6oA1 LEU 158 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.54 1n6oA1 PHE 159 H 0.16 0.23 0.19 -0.55 8.34 8.36 1n6oA1 PHE 159 HA 0.00 0.33 1.03 -0.75 4.62 5.23 1n6oA1 PHE 159 HB2 0.02 0.01 -0.10 -0.04 3.15 3.04 1n6oA1 PHE 159 HB3 -0.03 0.02 0.08 -0.04 3.06 3.09 1n6oA1 PHE 159 HD2 -0.05 0.07 -0.15 -0.04 7.28 7.11 1n6oA1 PHE 159 HE2 -0.57 -0.05 -0.16 -0.04 7.38 6.56 1n6oA1 PHE 159 HZ -0.11 -0.06 -0.10 -0.04 7.32 7.01 1n6oA1 MET 160 H -0.42 0.58 0.33 -0.55 8.47 8.42 1n6oA1 MET 160 HA -0.48 0.10 0.61 -0.75 4.52 3.99 1n6oA1 MET 160 HB2 -0.21 -0.04 -0.05 -0.04 2.15 1.81 1n6oA1 MET 160 HB3 -0.18 0.06 0.00 -0.04 2.03 1.87 1n6oA1 MET 160 HG2 -0.11 0.09 0.03 -0.04 2.63 2.59 1n6oA1 MET 160 HG3 -0.12 0.01 -0.44 -0.04 2.56 1.97 1n6oA1 MET 160 HE3 -0.04 0.02 -0.14 -0.04 2.10 1.90 1n6oA1 GLU 161 H -0.24 0.15 0.15 -0.55 8.60 8.12 1n6oA1 GLU 161 HA -0.20 0.09 0.89 -0.75 4.29 4.31 1n6oA1 GLU 161 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1n6oA1 GLU 161 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 1n6oA1 GLU 161 HG2 0.11 -0.00 0.09 -0.04 2.34 2.50 1n6oA1 GLU 161 HG3 0.29 -0.01 0.01 -0.04 2.34 2.59 1n6oA1 THR 162 H -0.14 0.59 0.21 -0.55 8.28 8.40 1n6oA1 THR 162 HA -0.10 0.33 0.80 -0.75 4.39 4.67 1n6oA1 THR 162 HB -0.08 0.00 -0.15 -0.04 4.32 4.06 1n6oA1 THR 162 HG23 -0.14 0.05 -0.41 -0.04 1.22 0.69 1n6oA1 SER 163 H -0.08 0.75 0.07 -0.55 8.46 8.65 1n6oA1 SER 163 HA -0.11 -0.07 0.87 -0.75 4.49 4.42 1n6oA1 SER 163 HB2 -0.10 0.03 -0.01 -0.04 3.95 3.82 1n6oA1 SER 163 HB3 -0.11 0.02 0.16 -0.04 3.93 3.96 1n6oA1 ALA 164 H -0.10 0.14 0.08 -0.55 8.40 7.96 1n6oA1 ALA 164 HA -0.05 0.19 0.40 -0.75 4.34 4.13 1n6oA1 ALA 164 HB3 0.07 0.05 -0.12 -0.04 1.41 1.37 1n6oA1 LYS 165 H -0.45 -0.10 -0.16 -0.55 8.42 7.16 1n6oA1 LYS 165 HA -1.99 0.16 0.31 -0.75 4.32 2.04 1n6oA1 LYS 165 HB2 -0.88 -0.02 0.04 -0.04 1.87 0.97 1n6oA1 LYS 165 HB3 -0.41 -0.13 0.04 -0.04 1.79 1.24 1n6oA1 LYS 165 HG2 -0.32 0.07 -0.24 -0.04 1.46 0.93 1n6oA1 LYS 165 HG3 -0.64 0.05 -0.01 -0.04 1.46 0.82 1n6oA1 LYS 165 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.47 1n6oA1 LYS 165 HD3 -0.15 -0.04 -0.06 -0.04 1.68 1.39 1n6oA1 LYS 165 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.88 1n6oA1 LYS 165 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 1n6oA1 THR 166 H -0.24 -0.13 -0.21 -0.55 8.28 7.15 1n6oA1 THR 166 HA -0.14 0.33 0.82 -0.75 4.39 4.65 1n6oA1 THR 166 HB -0.08 0.11 0.09 -0.04 4.32 4.40 1n6oA1 THR 166 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.00 1n6oA1 SER 167 H -0.13 0.34 -0.12 -0.55 8.46 8.00 1n6oA1 SER 167 HA -0.04 0.05 0.27 -0.75 4.49 4.01 1n6oA1 SER 167 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1n6oA1 SER 167 HB3 -0.04 0.12 -0.17 -0.04 3.93 3.81 1n6oA1 MET 168 H -0.08 -0.02 -0.19 -0.55 8.47 7.64 1n6oA1 MET 168 HA -0.04 0.09 0.34 -0.75 4.52 4.16 1n6oA1 MET 168 HB2 -0.07 0.08 0.03 -0.04 2.15 2.16 1n6oA1 MET 168 HB3 -0.08 -0.19 0.06 -0.04 2.03 1.78 1n6oA1 MET 168 HG2 -0.07 0.09 -0.32 -0.04 2.63 2.29 1n6oA1 MET 168 HG3 -0.06 0.06 -0.02 -0.04 2.56 2.50 1n6oA1 MET 168 HE3 -0.08 0.02 -0.33 -0.04 2.10 1.67 1n6oA1 ASN 169 H -0.03 0.18 0.21 -0.55 8.53 8.35 1n6oA1 ASN 169 HA -0.03 -0.01 0.34 -0.75 4.76 4.30 1n6oA1 ASN 169 HB2 -0.08 0.17 -0.04 -0.04 2.88 2.89 1n6oA1 ASN 169 HB3 -0.09 -0.02 0.14 -0.04 2.79 2.78 1n6oA1 ASN 169 HD21 -0.07 -0.03 0.01 -0.04 7.03 6.91 1n6oA1 ASN 169 HD22 -0.09 0.47 0.09 -0.04 7.74 8.16 1n6oA1 VAL 170 H -0.01 0.54 -0.49 -0.55 8.24 7.74 1n6oA1 VAL 170 HA 0.01 0.06 0.37 -0.75 4.13 3.82 1n6oA1 VAL 170 HB 0.06 0.07 0.06 -0.04 2.12 2.26 1n6oA1 VAL 170 HG13 0.17 0.01 -0.19 -0.04 0.97 0.91 1n6oA1 VAL 170 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1n6oA1 ASN 171 H 0.08 0.19 0.01 -0.55 8.53 8.27 1n6oA1 ASN 171 HA 0.27 0.14 0.37 -0.75 4.76 4.78 1n6oA1 ASN 171 HB2 0.08 -0.07 0.09 -0.04 2.88 2.94 1n6oA1 ASN 171 HB3 0.14 0.06 -0.03 -0.04 2.79 2.91 1n6oA1 ASN 171 HD21 0.04 0.10 0.03 -0.04 7.03 7.16 1n6oA1 ASN 171 HD22 0.06 -0.02 0.02 -0.04 7.74 7.76 1n6oA1 GLU 172 H 0.03 -0.04 -0.46 -0.55 8.60 7.59 1n6oA1 GLU 172 HA 0.03 0.10 0.26 -0.75 4.29 3.92 1n6oA1 GLU 172 HB2 -0.03 -0.07 0.02 -0.04 2.09 1.97 1n6oA1 GLU 172 HB3 -0.02 0.08 -0.07 -0.04 1.99 1.94 1n6oA1 GLU 172 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1n6oA1 GLU 172 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 1n6oA1 ILE 173 H -0.07 0.50 -0.27 -0.55 8.25 7.86 1n6oA1 ILE 173 HA -0.13 0.07 0.39 -0.75 4.18 3.77 1n6oA1 ILE 173 HB -0.17 0.05 0.04 -0.04 1.89 1.76 1n6oA1 ILE 173 HG12 -0.30 -0.00 -0.14 -0.04 1.49 1.01 1n6oA1 ILE 173 HG13 -0.16 0.02 -0.07 -0.04 1.21 0.95 1n6oA1 ILE 173 HG23 -0.44 0.04 -0.07 -0.04 0.93 0.42 1n6oA1 ILE 173 HD13 -0.19 -0.01 -0.16 -0.04 0.88 0.48 1n6oA1 PHE 174 H -0.12 0.36 -0.20 -0.55 8.34 7.84 1n6oA1 PHE 174 HA -0.40 0.05 0.36 -0.75 4.62 3.87 1n6oA1 PHE 174 HB2 -0.88 0.10 0.07 -0.04 3.15 2.40 1n6oA1 PHE 174 HB3 -0.92 0.01 -0.10 -0.04 3.06 2.02 1n6oA1 PHE 174 HD2 -1.01 0.17 -0.06 -0.04 7.28 6.34 1n6oA1 PHE 174 HE2 -0.35 -0.03 -0.18 -0.04 7.38 6.79 1n6oA1 PHE 174 HZ -0.22 -0.08 -0.20 -0.04 7.32 6.78 1n6oA1 MET 175 H 0.07 0.51 -0.21 -0.55 8.47 8.30 1n6oA1 MET 175 HA 0.22 0.05 0.39 -0.75 4.52 4.42 1n6oA1 MET 175 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 1n6oA1 MET 175 HB3 0.09 -0.02 -0.04 -0.04 2.03 2.03 1n6oA1 MET 175 HG2 0.18 0.26 0.02 -0.04 2.63 3.05 1n6oA1 MET 175 HG3 0.12 -0.06 -0.07 -0.04 2.56 2.50 1n6oA1 MET 175 HE3 0.11 0.03 -0.05 -0.04 2.10 2.14 1n6oA1 ALA 176 H -0.00 0.50 -0.25 -0.55 8.40 8.11 1n6oA1 ALA 176 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1n6oA1 ALA 176 HB3 -0.03 0.02 0.05 -0.04 1.41 1.40 1n6oA1 ILE 177 H -0.02 0.36 -0.36 -0.55 8.25 7.68 1n6oA1 ILE 177 HA -0.03 0.06 0.37 -0.75 4.18 3.82 1n6oA1 ILE 177 HB -0.02 0.10 0.09 -0.04 1.89 2.02 1n6oA1 ILE 177 HG12 -0.09 0.00 -0.08 -0.04 1.49 1.28 1n6oA1 ILE 177 HG13 -0.13 0.04 -0.02 -0.04 1.21 1.06 1n6oA1 ILE 177 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.70 1n6oA1 ILE 177 HD13 -0.34 -0.04 -0.16 -0.04 0.88 0.30 1n6oA1 ALA 178 H 0.24 0.50 -0.14 -0.55 8.40 8.44 1n6oA1 ALA 178 HA 0.04 0.00 0.27 -0.75 4.34 3.90 1n6oA1 ALA 178 HB3 0.23 0.02 0.01 -0.04 1.41 1.63 1n6oA1 LYS 179 H 0.06 0.43 -0.37 -0.55 8.42 7.99 1n6oA1 LYS 179 HA 0.03 0.02 0.37 -0.75 4.32 3.98 1n6oA1 LYS 179 HB2 0.04 -0.04 0.06 -0.04 1.87 1.89 1n6oA1 LYS 179 HB3 0.02 0.12 0.05 -0.04 1.79 1.93 1n6oA1 LYS 179 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1n6oA1 LYS 179 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1n6oA1 LYS 179 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1n6oA1 LYS 179 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1n6oA1 LYS 179 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1n6oA1 LYS 179 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1n6oA1 LYS 180 H -0.02 0.33 -0.37 -0.55 8.42 7.81 1n6oA1 LYS 180 HA -0.02 0.06 0.64 -0.75 4.32 4.24 1n6oA1 LYS 180 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 1n6oA1 LYS 180 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.76 1n6oA1 LYS 180 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.43 1n6oA1 LYS 180 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.31 1n6oA1 LYS 180 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1n6oA1 LYS 180 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1n6oA1 LYS 180 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1n6oA1 LYS 180 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1n6oA1 LEU 181 H -0.14 0.31 -0.32 -0.55 8.37 7.68 1n6oA1 LEU 181 HA -0.21 0.12 0.68 -0.75 4.35 4.19 1n6oA1 LEU 181 HB2 -0.77 0.06 0.04 -0.04 1.64 0.93 1n6oA1 LEU 181 HB3 -1.39 -0.01 -0.03 -0.04 1.64 0.16 1n6oA1 LEU 181 HG -0.24 0.13 -0.12 -0.04 1.64 1.36 1n6oA1 LEU 181 HD13 -0.52 -0.06 -0.20 -0.04 0.93 0.11 1n6oA1 LEU 181 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 1n6oA1 PRO 182 HA 0.04 -0.09 0.42 -0.51 4.44 4.31 1n6oA1 PRO 182 HB2 0.12 0.01 0.13 -0.04 2.28 2.50 1n6oA1 PRO 182 HB3 0.06 -0.05 0.07 -0.04 2.02 2.06 1n6oA1 PRO 182 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1n6oA1 PRO 182 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1n6oA1 PRO 182 HD2 -0.06 0.06 0.22 -0.04 3.68 3.87 1n6oA1 PRO 182 HD3 -0.08 0.29 0.32 -0.04 3.65 4.14 1n6oA1 LYS 183 H 0.07 -0.03 0.21 -0.55 8.42 8.12 1n6oA1 LYS 183 HA 0.13 0.22 0.83 -0.75 4.32 4.75 1n6oA1 LYS 183 HB2 0.08 -0.02 -0.01 -0.04 1.87 1.88 1n6oA1 LYS 183 HB3 0.08 -0.07 0.05 -0.04 1.79 1.81 1n6oA1 LYS 183 HG2 0.30 -0.04 -0.16 -0.04 1.46 1.51 1n6oA1 LYS 183 HG3 0.21 0.34 -0.44 -0.04 1.46 1.53 1n6oA1 LYS 183 HD2 0.10 -0.12 -0.11 -0.04 1.69 1.52 1n6oA1 LYS 183 HD3 0.18 0.03 -0.13 -0.04 1.68 1.72 1n6oA1 LYS 183 HE2 0.06 -0.13 -0.05 -0.04 2.99 2.83 1n6oA1 LYS 183 HE3 0.06 -0.10 -0.07 -0.04 2.99 2.84 1n6oA1 ASN 184 H 0.05 0.00 0.05 -0.55 8.53 8.09 1n6oA1 ASN 184 HA 0.03 0.04 0.19 -0.75 4.76 4.27 1n6oA1 ASN 184 HB2 0.03 0.11 -0.37 -0.04 2.88 2.60 1n6oA1 ASN 184 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 1n6oA1 ASN 184 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1n6oA1 ASN 184 HD22 0.03 0.04 -0.15 -0.04 7.74 7.63