============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 -2.980 54.488 -2.947 -99.200 -91.000 TYR 4 0.840 -13.384 49.497 -0.924 -99.200 -91.000 PHE 23 1.000 1.695 33.096 5.730 -99.200 -91.000 HIS 29 0.900 -19.244 35.600 6.932 -99.200 -91.000 HIS 38 0.900 1.618 30.065 0.193 -99.200 -91.000 PHE 81 1.000 -12.182 39.339 11.009 -99.200 -91.000 HIS 87 0.900 -18.051 47.213 -0.257 -99.200 -91.000 TYR 107 0.840 7.490 44.215 3.256 -99.200 -91.000 TYR 111 0.840 -2.997 50.932 2.642 -99.200 -91.000 TYR 122 0.840 -6.935 26.038 -15.448 -99.200 -91.000 TYR 136 0.840 -0.934 41.170 -8.606 -99.200 -91.000 PHE 138 1.000 4.045 43.242 -6.285 -99.200 -91.000 HIS 159 0.900 1.275 38.589 -3.824 -99.200 -91.000 HIS 166 0.900 5.598 39.014 -14.958 -99.200 -91.000 PHE 168 1.000 2.022 34.795 -11.281 -99.200 -91.000 TYR 176 0.840 -14.356 31.310 -4.749 -99.200 -91.000 PHE 177 1.000 -15.128 34.336 0.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1nB1 GLY 3 HA2 -0.01 0.02 0.16 -0.51 4.01 3.67 1l1nB1 GLY 3 HA3 0.04 0.03 0.22 -0.51 4.01 3.79 1l1nB1 PHE 4 H 0.27 0.20 0.09 -0.55 8.34 8.35 1l1nB1 PHE 4 HA -0.02 0.09 0.34 -0.75 4.62 4.27 1l1nB1 PHE 4 HB2 -0.06 0.00 0.10 -0.04 3.15 3.15 1l1nB1 PHE 4 HB3 -0.15 0.05 0.01 -0.04 3.06 2.93 1l1nB1 PHE 4 HD2 -0.12 -0.02 0.01 -0.04 7.28 7.12 1l1nB1 PHE 4 HE2 0.01 0.08 -0.06 -0.04 7.38 7.37 1l1nB1 PHE 4 HZ -0.01 0.05 -0.06 -0.04 7.32 7.27 1l1nB1 ASP 5 H 0.11 0.14 -0.27 -0.55 8.40 7.84 1l1nB1 ASP 5 HA 0.02 0.11 0.39 -0.75 4.63 4.39 1l1nB1 ASP 5 HB2 0.07 0.04 0.05 -0.04 2.71 2.82 1l1nB1 ASP 5 HB3 0.04 0.05 -0.09 -0.04 2.70 2.67 1l1nB1 TYR 6 H 0.15 0.23 -0.22 -0.55 8.29 7.89 1l1nB1 TYR 6 HA -0.02 0.07 0.44 -0.75 4.56 4.29 1l1nB1 TYR 6 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.12 1l1nB1 TYR 6 HB3 -0.03 0.16 0.07 -0.04 2.98 3.15 1l1nB1 TYR 6 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.02 1l1nB1 TYR 6 HE2 -0.14 0.07 -0.17 -0.04 6.85 6.57 1l1nB1 ALA 7 H 0.07 0.48 -0.21 -0.55 8.40 8.20 1l1nB1 ALA 7 HA -0.06 0.04 0.29 -0.75 4.34 3.86 1l1nB1 ALA 7 HB3 0.09 0.02 -0.00 -0.04 1.41 1.47 1l1nB1 VAL 8 H -0.02 0.63 -0.17 -0.55 8.24 8.13 1l1nB1 VAL 8 HA 0.11 0.02 0.29 -0.75 4.13 3.79 1l1nB1 VAL 8 HB -0.06 0.06 0.13 -0.04 2.12 2.21 1l1nB1 VAL 8 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1l1nB1 VAL 8 HG23 -0.33 0.04 0.02 -0.04 0.95 0.64 1l1nB1 ALA 9 H -0.09 0.51 -0.17 -0.55 8.40 8.10 1l1nB1 ALA 9 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1l1nB1 ALA 9 HB3 -0.12 0.00 0.09 -0.04 1.41 1.35 1l1nB1 MET 10 H -0.34 0.63 -0.13 -0.55 8.47 8.09 1l1nB1 MET 10 HA -0.26 -0.00 0.36 -0.75 4.52 3.87 1l1nB1 MET 10 HB2 -0.76 0.17 0.10 -0.04 2.15 1.62 1l1nB1 MET 10 HB3 -0.25 0.03 0.10 -0.04 2.03 1.87 1l1nB1 MET 10 HG2 -0.33 -0.02 -0.01 -0.04 2.63 2.23 1l1nB1 MET 10 HG3 -0.24 -0.03 -0.09 -0.04 2.56 2.16 1l1nB1 MET 10 HE3 -0.09 -0.00 -0.16 -0.04 2.10 1.81 1l1nB1 ALA 11 H -0.06 0.69 -0.08 -0.55 8.40 8.40 1l1nB1 ALA 11 HA -0.05 -0.05 0.28 -0.75 4.34 3.76 1l1nB1 ALA 11 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1l1nB1 LYS 12 H -0.02 0.40 -0.36 -0.55 8.42 7.88 1l1nB1 LYS 12 HA 0.02 -0.01 0.40 -0.75 4.32 3.97 1l1nB1 LYS 12 HB2 -0.00 0.11 0.18 -0.04 1.87 2.11 1l1nB1 LYS 12 HB3 -0.02 0.10 0.15 -0.04 1.79 1.97 1l1nB1 LYS 12 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.36 1l1nB1 LYS 12 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1l1nB1 LYS 12 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1l1nB1 LYS 12 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1l1nB1 LYS 12 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1l1nB1 LYS 12 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1l1nB1 ARG 13 H -0.03 0.35 -0.13 -0.55 8.46 8.10 1l1nB1 ARG 13 HA 0.03 0.17 0.89 -0.75 4.34 4.68 1l1nB1 ARG 13 HB2 -0.02 0.08 0.09 -0.04 1.90 2.00 1l1nB1 ARG 13 HB3 0.03 -0.10 0.11 -0.04 1.80 1.79 1l1nB1 ARG 13 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 1l1nB1 ARG 13 HG3 -0.03 0.11 0.04 -0.04 1.67 1.75 1l1nB1 ARG 13 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 1l1nB1 ARG 13 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1l1nB1 ASN 14 H -0.04 0.39 0.07 -0.55 8.53 8.41 1l1nB1 ASN 14 HA -0.00 0.18 1.02 -0.75 4.76 5.20 1l1nB1 ASN 14 HB2 -0.11 0.03 0.03 -0.04 2.88 2.79 1l1nB1 ASN 14 HB3 -0.21 0.09 0.22 -0.04 2.79 2.85 1l1nB1 ASN 14 HD21 0.01 0.51 -0.06 -0.04 7.03 7.44 1l1nB1 ASN 14 HD22 -0.21 0.44 -0.07 -0.04 7.74 7.86 1l1nB1 ILE 15 H -0.02 0.43 0.08 -0.55 8.25 8.19 1l1nB1 ILE 15 HA -0.07 0.30 1.22 -0.75 4.18 4.87 1l1nB1 ILE 15 HB -0.05 0.05 0.17 -0.04 1.89 2.02 1l1nB1 ILE 15 HG12 -0.09 0.09 -0.13 -0.04 1.49 1.32 1l1nB1 ILE 15 HG13 -0.09 -0.07 -0.28 -0.04 1.21 0.73 1l1nB1 ILE 15 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1l1nB1 ILE 15 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1l1nB1 VAL 16 H -0.00 0.60 0.39 -0.55 8.24 8.68 1l1nB1 VAL 16 HA 0.04 0.14 0.66 -0.75 4.13 4.22 1l1nB1 VAL 16 HB 0.08 -0.11 0.11 -0.04 2.12 2.16 1l1nB1 VAL 16 HG13 0.16 0.01 -0.28 -0.04 0.97 0.82 1l1nB1 VAL 16 HG23 0.12 0.01 -0.22 -0.04 0.95 0.82 1l1nB1 THR 17 H 0.04 0.10 0.20 -0.55 8.28 8.08 1l1nB1 THR 17 HA 0.05 0.33 1.06 -0.75 4.39 5.08 1l1nB1 THR 17 HB 0.03 -0.14 0.17 -0.04 4.32 4.33 1l1nB1 THR 17 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1l1nB1 ALA 18 H 0.10 0.78 0.38 -0.55 8.40 9.12 1l1nB1 ALA 18 HA 0.07 0.30 1.13 -0.75 4.34 5.09 1l1nB1 ALA 18 HB3 0.09 0.00 -0.09 -0.04 1.41 1.37 1l1nB1 THR 19 H 0.07 0.65 0.33 -0.55 8.28 8.78 1l1nB1 THR 19 HA 0.13 0.31 1.18 -0.75 4.39 5.26 1l1nB1 THR 19 HB 0.05 -0.10 0.16 -0.04 4.32 4.39 1l1nB1 THR 19 HG23 0.04 0.01 -0.09 -0.04 1.22 1.15 1l1nB1 THR 20 H 0.22 0.73 0.31 -0.55 8.28 8.99 1l1nB1 THR 20 HA 0.07 0.18 0.86 -0.75 4.39 4.74 1l1nB1 THR 20 HB 0.04 -0.05 0.20 -0.04 4.32 4.46 1l1nB1 THR 20 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.95 1l1nB1 SER 21 H 0.06 0.24 0.22 -0.55 8.46 8.43 1l1nB1 SER 21 HA 0.05 0.07 0.36 -0.75 4.49 4.22 1l1nB1 SER 21 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1l1nB1 SER 21 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 1l1nB1 LYS 22 H 0.15 0.13 -0.21 -0.55 8.42 7.94 1l1nB1 LYS 22 HA 0.12 0.12 0.70 -0.75 4.32 4.51 1l1nB1 LYS 22 HB2 0.40 0.04 0.04 -0.04 1.87 2.30 1l1nB1 LYS 22 HB3 0.28 -0.05 0.10 -0.04 1.79 2.08 1l1nB1 LYS 22 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.42 1l1nB1 LYS 22 HG3 0.10 0.19 -0.04 -0.04 1.46 1.68 1l1nB1 LYS 22 HD2 0.12 -0.01 0.02 -0.04 1.69 1.78 1l1nB1 LYS 22 HD3 0.10 -0.00 -0.03 -0.04 1.68 1.70 1l1nB1 LYS 22 HE2 0.06 0.04 -0.07 -0.04 2.99 2.98 1l1nB1 LYS 22 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 1l1nB1 GLY 23 H 0.20 0.24 -0.22 -0.55 8.43 8.11 1l1nB1 GLY 23 HA2 -0.00 0.03 0.26 -0.51 4.01 3.78 1l1nB1 GLY 23 HA3 -0.11 0.17 0.86 -0.51 4.01 4.42 1l1nB1 GLU 24 H -0.21 0.11 0.20 -0.55 8.60 8.15 1l1nB1 GLU 24 HA -0.00 0.28 0.96 -0.75 4.29 4.77 1l1nB1 GLU 24 HB2 -0.12 -0.05 0.11 -0.04 2.09 1.98 1l1nB1 GLU 24 HB3 -0.05 0.02 -0.04 -0.04 1.99 1.88 1l1nB1 GLU 24 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 1l1nB1 GLU 24 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.28 1l1nB1 PHE 25 H 0.13 0.62 0.44 -0.55 8.34 8.98 1l1nB1 PHE 25 HA 0.04 0.19 0.94 -0.75 4.62 5.03 1l1nB1 PHE 25 HB2 -0.00 -0.04 -0.04 -0.04 3.15 3.03 1l1nB1 PHE 25 HB3 0.00 0.16 -0.01 -0.04 3.06 3.16 1l1nB1 PHE 25 HD2 -0.01 0.06 -0.19 -0.04 7.28 7.11 1l1nB1 PHE 25 HE2 -0.02 -0.08 -0.18 -0.04 7.38 7.05 1l1nB1 PHE 25 HZ 0.01 0.04 -0.18 -0.04 7.32 7.15 1l1nB1 THR 26 H 0.14 0.33 0.23 -0.55 8.28 8.43 1l1nB1 THR 26 HA 0.05 0.23 0.79 -0.75 4.39 4.70 1l1nB1 THR 26 HB 0.06 -0.06 -0.38 -0.04 4.32 3.90 1l1nB1 THR 26 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.13 1l1nB1 MET 27 H 0.02 0.61 0.44 -0.55 8.47 8.99 1l1nB1 MET 27 HA 0.01 0.24 1.10 -0.75 4.52 5.12 1l1nB1 MET 27 HB2 0.05 -0.03 -0.22 -0.04 2.15 1.91 1l1nB1 MET 27 HB3 0.04 -0.05 -0.10 -0.04 2.03 1.88 1l1nB1 MET 27 HG2 -0.03 -0.06 -0.46 -0.04 2.63 2.03 1l1nB1 MET 27 HG3 -0.02 0.37 0.02 -0.04 2.56 2.89 1l1nB1 MET 27 HE3 0.12 -0.01 -0.23 -0.04 2.10 1.93 1l1nB1 LEU 28 H -0.06 0.31 0.26 -0.55 8.37 8.33 1l1nB1 LEU 28 HA -0.17 0.31 0.94 -0.75 4.35 4.68 1l1nB1 LEU 28 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.50 1l1nB1 LEU 28 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 1l1nB1 LEU 28 HG -0.21 0.06 -0.57 -0.04 1.64 0.88 1l1nB1 LEU 28 HD13 -0.13 0.03 -0.07 -0.04 0.93 0.71 1l1nB1 LEU 28 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.59 1l1nB1 GLY 29 H -0.51 0.80 0.40 -0.55 8.43 8.57 1l1nB1 GLY 29 HA2 -0.85 0.04 0.75 -0.51 4.01 3.45 1l1nB1 GLY 29 HA3 -2.39 0.03 0.34 -0.51 4.01 1.49 1l1nB1 VAL 30 H -0.26 0.72 0.46 -0.55 8.24 8.62 1l1nB1 VAL 30 HA -0.19 0.13 0.84 -0.75 4.13 4.16 1l1nB1 VAL 30 HB -0.03 0.07 0.01 -0.04 2.12 2.13 1l1nB1 VAL 30 HG13 -0.36 -0.03 -0.13 -0.04 0.97 0.42 1l1nB1 VAL 30 HG23 -0.39 0.02 -0.16 -0.04 0.95 0.38 1l1nB1 HIS 31 H 0.00 0.43 0.19 -0.55 8.41 8.49 1l1nB1 HIS 31 HA 0.09 0.16 0.01 -0.75 4.63 4.14 1l1nB1 HIS 31 HB2 0.05 -0.05 0.12 -0.04 3.26 3.34 1l1nB1 HIS 31 HB3 0.02 0.15 0.10 -0.04 3.20 3.43 1l1nB1 HIS 31 HD2 0.02 -0.03 -0.20 -0.04 6.97 6.70 1l1nB1 HIS 31 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 1l1nB1 ASP 32 H 0.14 0.29 0.11 -0.55 8.40 8.40 1l1nB1 ASP 32 HA 0.03 0.06 0.43 -0.75 4.63 4.39 1l1nB1 ASP 32 HB2 -0.13 0.04 -0.01 -0.04 2.71 2.57 1l1nB1 ASP 32 HB3 -0.00 0.04 0.22 -0.04 2.70 2.91 1l1nB1 ASN 33 H -0.07 0.09 0.28 -0.55 8.53 8.28 1l1nB1 ASN 33 HA -0.04 0.27 0.98 -0.75 4.76 5.22 1l1nB1 ASN 33 HB2 -0.03 -0.04 0.32 -0.04 2.88 3.10 1l1nB1 ASN 33 HB3 -0.06 0.13 0.06 -0.04 2.79 2.88 1l1nB1 ASN 33 HD21 -0.01 -0.11 0.05 -0.04 7.03 6.92 1l1nB1 ASN 33 HD22 -0.02 0.62 0.28 -0.04 7.74 8.58 1l1nB1 VAL 34 H -0.10 0.76 0.12 -0.55 8.24 8.47 1l1nB1 VAL 34 HA 0.01 0.30 0.99 -0.75 4.13 4.68 1l1nB1 VAL 34 HB -0.49 -0.00 0.19 -0.04 2.12 1.77 1l1nB1 VAL 34 HG13 0.13 0.00 -0.14 -0.04 0.97 0.93 1l1nB1 VAL 34 HG23 -0.11 -0.04 -0.03 -0.04 0.95 0.74 1l1nB1 ALA 35 H 0.05 0.68 0.43 -0.55 8.40 9.01 1l1nB1 ALA 35 HA -0.14 0.15 1.08 -0.75 4.34 4.68 1l1nB1 ALA 35 HB3 0.02 -0.01 -0.13 -0.04 1.41 1.25 1l1nB1 ILE 36 H -0.06 0.51 0.34 -0.55 8.25 8.48 1l1nB1 ILE 36 HA 0.04 0.28 1.20 -0.75 4.18 4.94 1l1nB1 ILE 36 HB 0.08 -0.02 0.04 -0.04 1.89 1.96 1l1nB1 ILE 36 HG12 -0.04 0.11 0.06 -0.04 1.49 1.58 1l1nB1 ILE 36 HG13 0.01 -0.05 -0.03 -0.04 1.21 1.10 1l1nB1 ILE 36 HG23 0.26 -0.01 -0.21 -0.04 0.93 0.93 1l1nB1 ILE 36 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 1l1nB1 LEU 37 H -0.01 0.54 0.36 -0.55 8.37 8.72 1l1nB1 LEU 37 HA -0.04 0.21 0.64 -0.75 4.35 4.41 1l1nB1 LEU 37 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 1l1nB1 LEU 37 HB3 -0.23 0.07 0.00 -0.04 1.64 1.44 1l1nB1 LEU 37 HG -0.04 0.03 -0.24 -0.04 1.64 1.35 1l1nB1 LEU 37 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1l1nB1 LEU 37 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 1l1nB1 PRO 38 HA -0.03 0.39 0.77 -0.51 4.44 5.06 1l1nB1 PRO 38 HB2 -0.55 -0.13 -0.06 -0.04 2.28 1.50 1l1nB1 PRO 38 HB3 -0.01 0.06 0.13 -0.04 2.02 2.17 1l1nB1 PRO 38 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1l1nB1 PRO 38 HG3 0.04 0.13 0.12 -0.04 2.03 2.29 1l1nB1 PRO 38 HD2 -0.36 0.08 0.16 -0.04 3.68 3.52 1l1nB1 PRO 38 HD3 -0.05 0.25 0.22 -0.04 3.65 4.03 1l1nB1 THR 39 H -0.01 0.45 0.06 -0.55 8.28 8.22 1l1nB1 THR 39 HA -0.07 0.08 0.11 -0.75 4.39 3.75 1l1nB1 THR 39 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1l1nB1 THR 39 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1l1nB1 HIS 40 H 0.10 0.09 -0.22 -0.55 8.41 7.83 1l1nB1 HIS 40 HA -0.02 0.09 0.29 -0.75 4.63 4.23 1l1nB1 HIS 40 HB2 0.02 0.03 0.11 -0.04 3.26 3.39 1l1nB1 HIS 40 HB3 0.00 -0.04 0.07 -0.04 3.20 3.19 1l1nB1 HIS 40 HD2 0.15 0.01 -0.12 -0.04 6.97 6.96 1l1nB1 HIS 40 HE1 0.10 0.06 0.10 -0.04 7.75 7.97 1l1nB1 ALA 41 H -0.42 0.64 -0.56 -0.55 8.40 7.51 1l1nB1 ALA 41 HA -0.75 0.01 0.43 -0.75 4.34 3.27 1l1nB1 ALA 41 HB3 -0.91 -0.02 -0.07 -0.04 1.41 0.38 1l1nB1 SER 42 H -0.16 0.40 -0.13 -0.55 8.46 8.02 1l1nB1 SER 42 HA -0.05 0.08 0.28 -0.75 4.49 4.04 1l1nB1 SER 42 HB2 -0.01 0.06 -0.54 -0.04 3.95 3.42 1l1nB1 SER 42 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.90 1l1nB1 PRO 43 HA -0.03 -0.02 0.62 -0.51 4.44 4.50 1l1nB1 PRO 43 HB2 -0.02 0.09 -0.15 -0.04 2.28 2.16 1l1nB1 PRO 43 HB3 -0.05 -0.01 -0.08 -0.04 2.02 1.84 1l1nB1 PRO 43 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1l1nB1 PRO 43 HG3 -0.06 0.02 -0.09 -0.04 2.03 1.86 1l1nB1 PRO 43 HD2 -0.08 0.07 0.08 -0.04 3.68 3.72 1l1nB1 PRO 43 HD3 -0.15 0.07 -0.13 -0.04 3.65 3.40 1l1nB1 GLY 44 H -0.00 0.05 0.20 -0.55 8.43 8.14 1l1nB1 GLY 44 HA2 -0.00 0.13 0.45 -0.51 4.01 4.08 1l1nB1 GLY 44 HA3 0.00 -0.08 0.45 -0.51 4.01 3.88 1l1nB1 GLU 45 H 0.00 0.08 0.17 -0.55 8.60 8.30 1l1nB1 GLU 45 HA 0.00 0.23 0.56 -0.75 4.29 4.33 1l1nB1 GLU 45 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1l1nB1 GLU 45 HB3 0.00 -0.01 0.11 -0.04 1.99 2.06 1l1nB1 GLU 45 HG2 0.00 -0.03 0.08 -0.04 2.34 2.35 1l1nB1 GLU 45 HG3 0.01 0.03 -0.15 -0.04 2.34 2.18 1l1nB1 SER 46 H 0.01 0.14 -0.05 -0.55 8.46 8.01 1l1nB1 SER 46 HA 0.01 0.11 0.81 -0.75 4.49 4.66 1l1nB1 SER 46 HB2 0.01 0.11 -0.06 -0.04 3.95 3.97 1l1nB1 SER 46 HB3 0.01 -0.02 -0.19 -0.04 3.93 3.69 1l1nB1 ILE 47 H 0.01 0.74 0.36 -0.55 8.25 8.82 1l1nB1 ILE 47 HA 0.03 0.18 0.86 -0.75 4.18 4.49 1l1nB1 ILE 47 HB 0.01 -0.02 -0.33 -0.04 1.89 1.52 1l1nB1 ILE 47 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 1l1nB1 ILE 47 HG13 0.04 0.08 0.01 -0.04 1.21 1.30 1l1nB1 ILE 47 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 1l1nB1 ILE 47 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 1l1nB1 VAL 48 H 0.04 0.53 0.22 -0.55 8.24 8.48 1l1nB1 VAL 48 HA 0.02 0.28 0.64 -0.75 4.13 4.31 1l1nB1 VAL 48 HB 0.03 -0.06 0.17 -0.04 2.12 2.22 1l1nB1 VAL 48 HG13 0.02 -0.03 -0.41 -0.04 0.97 0.51 1l1nB1 VAL 48 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1l1nB1 ILE 49 H 0.02 0.63 0.08 -0.55 8.25 8.44 1l1nB1 ILE 49 HA 0.05 0.27 0.99 -0.75 4.18 4.73 1l1nB1 ILE 49 HB 0.03 0.03 0.12 -0.04 1.89 2.02 1l1nB1 ILE 49 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 1l1nB1 ILE 49 HG13 0.04 -0.04 -0.24 -0.04 1.21 0.93 1l1nB1 ILE 49 HG23 0.07 0.01 -0.15 -0.04 0.93 0.81 1l1nB1 ILE 49 HD13 0.07 0.00 -0.13 -0.04 0.88 0.78 1l1nB1 ASP 50 H 0.04 0.59 0.18 -0.55 8.40 8.66 1l1nB1 ASP 50 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 1l1nB1 ASP 50 HB2 0.02 0.09 -0.16 -0.04 2.71 2.62 1l1nB1 ASP 50 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1l1nB1 GLY 51 H 0.02 0.06 -0.26 -0.55 8.43 7.70 1l1nB1 GLY 51 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 1l1nB1 GLY 51 HA3 0.01 0.16 0.40 -0.51 4.01 4.07 1l1nB1 LYS 52 H 0.01 0.59 -0.28 -0.55 8.42 8.18 1l1nB1 LYS 52 HA 0.01 0.26 1.33 -0.75 4.32 5.16 1l1nB1 LYS 52 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1l1nB1 LYS 52 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1l1nB1 LYS 52 HG2 -0.00 0.09 0.06 -0.04 1.46 1.56 1l1nB1 LYS 52 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 1l1nB1 LYS 52 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1l1nB1 LYS 52 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1l1nB1 LYS 52 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1l1nB1 LYS 52 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1l1nB1 GLU 53 H 0.01 0.11 0.15 -0.55 8.60 8.32 1l1nB1 GLU 53 HA 0.01 0.14 0.48 -0.75 4.29 4.16 1l1nB1 GLU 53 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 1l1nB1 GLU 53 HB3 0.01 0.01 -0.04 -0.04 1.99 1.92 1l1nB1 GLU 53 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 1l1nB1 GLU 53 HG3 0.01 0.00 0.02 -0.04 2.34 2.32 1l1nB1 VAL 54 H 0.01 0.78 0.48 -0.55 8.24 8.97 1l1nB1 VAL 54 HA -0.00 0.18 0.94 -0.75 4.13 4.50 1l1nB1 VAL 54 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 1l1nB1 VAL 54 HG13 -0.01 0.04 -0.00 -0.04 0.97 0.96 1l1nB1 VAL 54 HG23 0.00 0.05 -0.10 -0.04 0.95 0.87 1l1nB1 GLU 55 H -0.00 0.22 0.22 -0.55 8.60 8.50 1l1nB1 GLU 55 HA 0.00 0.15 0.88 -0.75 4.29 4.57 1l1nB1 GLU 55 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 1l1nB1 GLU 55 HB3 0.00 0.12 -0.02 -0.04 1.99 2.05 1l1nB1 GLU 55 HG2 0.00 -0.07 -0.07 -0.04 2.34 2.16 1l1nB1 GLU 55 HG3 0.00 -0.01 0.01 -0.04 2.34 2.29 1l1nB1 ILE 56 H 0.00 0.68 0.30 -0.55 8.25 8.69 1l1nB1 ILE 56 HA 0.01 0.11 0.85 -0.75 4.18 4.39 1l1nB1 ILE 56 HB 0.00 0.12 0.00 -0.04 1.89 1.98 1l1nB1 ILE 56 HG12 0.01 -0.01 -0.25 -0.04 1.49 1.20 1l1nB1 ILE 56 HG13 0.01 -0.09 -0.28 -0.04 1.21 0.81 1l1nB1 ILE 56 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.63 1l1nB1 ILE 56 HD13 -0.00 0.04 -0.30 -0.04 0.88 0.58 1l1nB1 LEU 57 H 0.01 0.52 0.28 -0.55 8.37 8.62 1l1nB1 LEU 57 HA 0.00 0.09 0.66 -0.75 4.35 4.34 1l1nB1 LEU 57 HB2 0.01 0.06 -0.03 -0.04 1.64 1.63 1l1nB1 LEU 57 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 1l1nB1 LEU 57 HG 0.00 0.01 -0.25 -0.04 1.64 1.37 1l1nB1 LEU 57 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1l1nB1 LEU 57 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1l1nB1 ASP 58 H 0.01 0.33 0.14 -0.55 8.40 8.32 1l1nB1 ASP 58 HA 0.00 0.12 0.47 -0.75 4.63 4.47 1l1nB1 ASP 58 HB2 0.01 0.09 -0.15 -0.04 2.71 2.62 1l1nB1 ASP 58 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1l1nB1 ALA 59 H -0.00 0.25 0.03 -0.55 8.40 8.13 1l1nB1 ALA 59 HA -0.00 0.26 0.77 -0.75 4.34 4.62 1l1nB1 ALA 59 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1l1nB1 LYS 60 H -0.00 0.79 0.15 -0.55 8.42 8.80 1l1nB1 LYS 60 HA -0.02 0.12 0.94 -0.75 4.32 4.61 1l1nB1 LYS 60 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.80 1l1nB1 LYS 60 HB3 -0.01 0.03 0.20 -0.04 1.79 1.96 1l1nB1 LYS 60 HG2 -0.05 -0.01 -0.25 -0.04 1.46 1.11 1l1nB1 LYS 60 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1l1nB1 LYS 60 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1l1nB1 LYS 60 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1l1nB1 LYS 60 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1l1nB1 LYS 60 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1l1nB1 ALA 61 H -0.03 0.20 0.12 -0.55 8.40 8.14 1l1nB1 ALA 61 HA -0.05 0.15 0.96 -0.75 4.34 4.64 1l1nB1 ALA 61 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1l1nB1 LEU 62 H -0.10 0.67 0.39 -0.55 8.37 8.79 1l1nB1 LEU 62 HA -0.13 0.14 0.69 -0.75 4.35 4.30 1l1nB1 LEU 62 HB2 -0.23 -0.09 0.20 -0.04 1.64 1.48 1l1nB1 LEU 62 HB3 -0.35 0.00 0.07 -0.04 1.64 1.33 1l1nB1 LEU 62 HG -0.21 0.09 0.05 -0.04 1.64 1.53 1l1nB1 LEU 62 HD13 -0.77 0.00 -0.00 -0.04 0.93 0.12 1l1nB1 LEU 62 HD23 -0.21 0.02 -0.06 -0.04 0.89 0.59 1l1nB1 GLU 63 H -0.11 0.33 0.26 -0.55 8.60 8.53 1l1nB1 GLU 63 HA -0.05 0.11 0.82 -0.75 4.29 4.42 1l1nB1 GLU 63 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.98 1l1nB1 GLU 63 HB3 -0.02 -0.02 -0.13 -0.04 1.99 1.79 1l1nB1 GLU 63 HG2 -0.02 -0.04 -0.38 -0.04 2.34 1.85 1l1nB1 GLU 63 HG3 -0.04 0.01 -0.43 -0.04 2.34 1.85 1l1nB1 ASP 64 H -0.00 0.48 0.17 -0.55 8.40 8.50 1l1nB1 ASP 64 HA -0.00 0.26 0.88 -0.75 4.63 5.02 1l1nB1 ASP 64 HB2 0.04 -0.05 0.19 -0.04 2.71 2.85 1l1nB1 ASP 64 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 1l1nB1 GLN 65 H 0.02 0.17 0.15 -0.55 8.47 8.26 1l1nB1 GLN 65 HA 0.00 0.17 0.39 -0.75 4.36 4.17 1l1nB1 ALA 66 H 0.03 -0.02 -0.29 -0.55 8.40 7.57 1l1nB1 ALA 66 HA 0.00 0.21 0.73 -0.75 4.34 4.53 1l1nB1 ALA 66 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1l1nB1 GLY 67 H 0.01 0.54 -0.39 -0.55 8.43 8.04 1l1nB1 GLY 67 HA2 -0.01 0.10 0.21 -0.51 4.01 3.80 1l1nB1 GLY 67 HA3 -0.00 0.11 0.36 -0.51 4.01 3.96 1l1nB1 THR 68 H 0.03 -0.11 -0.22 -0.55 8.28 7.43 1l1nB1 THR 68 HA 0.02 0.18 0.66 -0.75 4.39 4.50 1l1nB1 THR 68 HB 0.11 -0.15 0.02 -0.04 4.32 4.27 1l1nB1 THR 68 HG23 0.10 0.06 -0.16 -0.04 1.22 1.17 1l1nB1 ASN 69 H 0.00 0.20 0.24 -0.55 8.53 8.44 1l1nB1 ASN 69 HA -0.02 0.20 0.72 -0.75 4.76 4.91 1l1nB1 ASN 69 HB2 -0.00 0.13 0.25 -0.04 2.88 3.21 1l1nB1 ASN 69 HB3 -0.01 -0.16 0.08 -0.04 2.79 2.66 1l1nB1 ASN 69 HD21 -0.01 0.04 0.03 -0.04 7.03 7.05 1l1nB1 ASN 69 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.71 1l1nB1 LEU 70 H -0.05 0.64 0.25 -0.55 8.37 8.67 1l1nB1 LEU 70 HA -0.02 0.18 0.79 -0.75 4.35 4.54 1l1nB1 LEU 70 HB2 -0.13 -0.03 -0.03 -0.04 1.64 1.41 1l1nB1 LEU 70 HB3 -0.06 0.08 0.07 -0.04 1.64 1.69 1l1nB1 LEU 70 HG -0.08 -0.04 -0.36 -0.04 1.64 1.13 1l1nB1 LEU 70 HD13 -0.19 0.01 -0.17 -0.04 0.93 0.54 1l1nB1 LEU 70 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 1l1nB1 GLU 71 H -0.02 0.10 0.00 -0.55 8.60 8.14 1l1nB1 GLU 71 HA 0.01 -0.04 0.28 -0.75 4.29 3.79 1l1nB1 GLU 71 HB2 0.02 0.01 -0.24 -0.04 2.09 1.84 1l1nB1 GLU 71 HB3 0.04 0.25 0.05 -0.04 1.99 2.29 1l1nB1 GLU 71 HG2 0.09 0.07 0.02 -0.04 2.34 2.47 1l1nB1 GLU 71 HG3 0.10 -0.06 0.25 -0.04 2.34 2.59 1l1nB1 ILE 72 H -0.04 0.09 -0.22 -0.55 8.25 7.52 1l1nB1 ILE 72 HA 0.01 0.26 0.90 -0.75 4.18 4.60 1l1nB1 ILE 72 HB -0.11 -0.10 0.09 -0.04 1.89 1.72 1l1nB1 ILE 72 HG12 0.08 0.04 -0.15 -0.04 1.49 1.42 1l1nB1 ILE 72 HG13 0.03 0.06 -0.25 -0.04 1.21 1.01 1l1nB1 ILE 72 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 1l1nB1 ILE 72 HD13 0.12 0.04 -0.10 -0.04 0.88 0.89 1l1nB1 THR 73 H -0.02 0.75 0.28 -0.55 8.28 8.73 1l1nB1 THR 73 HA -0.04 0.21 0.97 -0.75 4.39 4.78 1l1nB1 THR 73 HB -0.06 0.03 -0.05 -0.04 4.32 4.20 1l1nB1 THR 73 HG23 -0.03 -0.00 -0.41 -0.04 1.22 0.73 1l1nB1 ILE 74 H -0.01 0.68 0.25 -0.55 8.25 8.62 1l1nB1 ILE 74 HA 0.08 0.22 0.89 -0.75 4.18 4.63 1l1nB1 ILE 74 HB 0.02 -0.06 0.21 -0.04 1.89 2.02 1l1nB1 ILE 74 HG12 0.16 -0.00 -0.10 -0.04 1.49 1.51 1l1nB1 ILE 74 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.10 1l1nB1 ILE 74 HG23 0.14 0.01 -0.12 -0.04 0.93 0.92 1l1nB1 ILE 74 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.68 1l1nB1 ILE 75 H 0.04 0.62 0.31 -0.55 8.25 8.67 1l1nB1 ILE 75 HA 0.01 0.33 1.15 -0.75 4.18 4.91 1l1nB1 ILE 75 HB 0.01 0.03 -0.01 -0.04 1.89 1.89 1l1nB1 ILE 75 HG12 0.02 0.09 -0.08 -0.04 1.49 1.48 1l1nB1 ILE 75 HG13 0.04 -0.03 -0.18 -0.04 1.21 0.99 1l1nB1 ILE 75 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 1l1nB1 ILE 75 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.62 1l1nB1 THR 76 H 0.02 0.70 0.34 -0.55 8.28 8.79 1l1nB1 THR 76 HA 0.02 0.20 0.86 -0.75 4.39 4.71 1l1nB1 THR 76 HB 0.01 -0.12 0.18 -0.04 4.32 4.35 1l1nB1 THR 76 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 1l1nB1 LEU 77 H 0.02 0.67 0.29 -0.55 8.37 8.81 1l1nB1 LEU 77 HA 0.01 0.14 0.95 -0.75 4.35 4.69 1l1nB1 LEU 77 HB2 0.00 0.05 0.08 -0.04 1.64 1.72 1l1nB1 LEU 77 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.51 1l1nB1 LEU 77 HG 0.06 0.01 -0.18 -0.04 1.64 1.48 1l1nB1 LEU 77 HD13 0.13 0.00 -0.14 -0.04 0.93 0.88 1l1nB1 LEU 77 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 1l1nB1 LYS 78 H -0.00 0.70 0.24 -0.55 8.42 8.80 1l1nB1 LYS 78 HA -0.01 0.12 0.77 -0.75 4.32 4.44 1l1nB1 LYS 78 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1l1nB1 LYS 78 HB3 -0.01 -0.12 0.33 -0.04 1.79 1.95 1l1nB1 LYS 78 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1l1nB1 LYS 78 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1l1nB1 LYS 78 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1l1nB1 LYS 78 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 1l1nB1 LYS 78 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1l1nB1 LYS 78 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1l1nB1 ARG 79 H -0.03 0.52 -0.03 -0.55 8.46 8.36 1l1nB1 ARG 79 HA -0.04 0.05 0.53 -0.75 4.34 4.13 1l1nB1 ARG 79 HB2 -0.07 -0.04 0.10 -0.04 1.90 1.85 1l1nB1 ARG 79 HB3 -0.05 0.00 -0.29 -0.04 1.80 1.43 1l1nB1 ARG 79 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.45 1l1nB1 ARG 79 HG3 -0.15 0.05 -0.29 -0.04 1.67 1.24 1l1nB1 ARG 79 HD2 -0.09 -0.08 -0.10 -0.04 3.22 2.91 1l1nB1 ARG 79 HD3 -0.35 0.14 -0.04 -0.04 3.22 2.93 1l1nB1 ASN 80 H -0.05 0.12 0.11 -0.55 8.53 8.17 1l1nB1 ASN 80 HA -0.04 0.14 0.61 -0.75 4.76 4.72 1l1nB1 ASN 80 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.90 1l1nB1 ASN 80 HB3 -0.03 0.01 0.06 -0.04 2.79 2.79 1l1nB1 ASN 80 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1l1nB1 ASN 80 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1l1nB1 GLU 81 H -0.09 -0.01 -0.11 -0.55 8.60 7.85 1l1nB1 GLU 81 HA -0.09 0.00 0.35 -0.75 4.29 3.79 1l1nB1 GLU 81 HB2 -0.10 -0.08 0.09 -0.04 2.09 1.96 1l1nB1 GLU 81 HB3 -0.21 0.04 0.02 -0.04 1.99 1.79 1l1nB1 GLU 81 HG2 -0.13 0.11 -0.09 -0.04 2.34 2.18 1l1nB1 GLU 81 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.18 1l1nB1 LYS 82 H -0.09 0.07 0.21 -0.55 8.42 8.05 1l1nB1 LYS 82 HA -0.17 0.30 0.77 -0.75 4.32 4.47 1l1nB1 LYS 82 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.90 1l1nB1 LYS 82 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1l1nB1 LYS 82 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1l1nB1 LYS 82 HG3 -0.04 0.19 0.01 -0.04 1.46 1.58 1l1nB1 LYS 82 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1l1nB1 LYS 82 HD3 0.02 -0.05 0.07 -0.04 1.68 1.68 1l1nB1 LYS 82 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 1l1nB1 LYS 82 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1l1nB1 PHE 83 H -0.04 0.73 0.18 -0.55 8.34 8.66 1l1nB1 PHE 83 HA -0.01 0.13 0.46 -0.75 4.62 4.45 1l1nB1 PHE 83 HB2 -0.02 -0.17 -0.28 -0.04 3.15 2.64 1l1nB1 PHE 83 HB3 -0.01 0.15 -0.25 -0.04 3.06 2.91 1l1nB1 PHE 83 HD2 -0.04 0.10 -0.10 -0.04 7.28 7.19 1l1nB1 PHE 83 HE2 -0.02 0.00 -0.21 -0.04 7.38 7.10 1l1nB1 PHE 83 HZ -0.02 -0.05 -0.17 -0.04 7.32 7.05 1l1nB1 ARG 84 H 0.17 0.22 0.08 -0.55 8.46 8.38 1l1nB1 ARG 84 HA 0.07 0.02 0.45 -0.75 4.34 4.12 1l1nB1 ARG 84 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 1l1nB1 ARG 84 HB3 0.04 0.03 -0.01 -0.04 1.80 1.81 1l1nB1 ARG 84 HG2 0.04 0.02 -0.12 -0.04 1.67 1.57 1l1nB1 ARG 84 HG3 0.03 -0.03 0.01 -0.04 1.67 1.65 1l1nB1 ARG 84 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 1l1nB1 ARG 84 HD3 -0.02 0.01 -0.17 -0.04 3.22 3.01 1l1nB1 ASP 85 H 0.07 0.09 0.18 -0.55 8.40 8.19 1l1nB1 ASP 85 HA 0.11 0.25 0.61 -0.75 4.63 4.85 1l1nB1 ASP 85 HB2 0.10 -0.02 0.21 -0.04 2.71 2.95 1l1nB1 ASP 85 HB3 0.06 -0.01 0.26 -0.04 2.70 2.96 1l1nB1 ILE 86 H 0.02 0.67 0.34 -0.55 8.25 8.72 1l1nB1 ILE 86 HA 0.09 0.14 0.79 -0.75 4.18 4.45 1l1nB1 ILE 86 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 1l1nB1 ILE 86 HG12 -0.08 0.22 0.20 -0.04 1.49 1.79 1l1nB1 ILE 86 HG13 -0.08 -0.08 -0.17 -0.04 1.21 0.85 1l1nB1 ILE 86 HG23 -0.06 0.07 -0.10 -0.04 0.93 0.79 1l1nB1 ILE 86 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 1l1nB1 ARG 87 H 0.01 0.10 -0.18 -0.55 8.46 7.84 1l1nB1 ARG 87 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1l1nB1 ARG 87 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1l1nB1 ARG 87 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.75 1l1nB1 ARG 87 HG2 -0.03 0.00 -0.00 -0.04 1.67 1.60 1l1nB1 ARG 87 HG3 -0.08 0.03 0.01 -0.04 1.67 1.58 1l1nB1 ARG 87 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.07 1l1nB1 ARG 87 HD3 -0.29 0.06 -0.01 -0.04 3.22 2.94 1l1nB1 PRO 88 HA -0.04 0.06 0.39 -0.51 4.44 4.34 1l1nB1 PRO 88 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 1l1nB1 PRO 88 HB3 -0.07 -0.01 0.08 -0.04 2.02 1.99 1l1nB1 PRO 88 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 1l1nB1 PRO 88 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 1l1nB1 PRO 88 HD2 0.11 0.19 -0.12 -0.04 3.68 3.82 1l1nB1 PRO 88 HD3 0.03 -0.01 0.00 -0.04 3.65 3.63 1l1nB1 HIS 89 H 0.16 0.34 -0.57 -0.55 8.41 7.80 1l1nB1 HIS 89 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1l1nB1 HIS 89 HB2 0.07 0.15 0.07 -0.04 3.26 3.51 1l1nB1 HIS 89 HB3 0.11 -0.13 0.16 -0.04 3.20 3.30 1l1nB1 HIS 89 HD2 0.05 -0.00 -0.05 -0.04 6.97 6.92 1l1nB1 HIS 89 HE1 0.11 -0.09 0.01 -0.04 7.75 7.75 1l1nB1 ILE 90 H 0.03 0.51 -0.25 -0.55 8.25 7.99 1l1nB1 ILE 90 HA 0.03 0.29 0.97 -0.75 4.18 4.72 1l1nB1 ILE 90 HB 0.04 0.01 0.11 -0.04 1.89 2.01 1l1nB1 ILE 90 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 1l1nB1 ILE 90 HG13 0.02 0.03 -0.20 -0.04 1.21 1.01 1l1nB1 ILE 90 HG23 0.10 0.02 -0.32 -0.04 0.93 0.69 1l1nB1 ILE 90 HD13 -0.22 -0.04 -0.15 -0.04 0.88 0.42 1l1nB1 PRO 91 HA -0.03 0.04 0.47 -0.51 4.44 4.41 1l1nB1 PRO 91 HB2 -0.03 0.04 0.10 -0.04 2.28 2.36 1l1nB1 PRO 91 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 1l1nB1 PRO 91 HG2 -0.02 0.15 0.12 -0.04 2.03 2.24 1l1nB1 PRO 91 HG3 -0.01 -0.04 0.11 -0.04 2.03 2.05 1l1nB1 PRO 91 HD2 0.02 0.23 0.28 -0.04 3.68 4.16 1l1nB1 PRO 91 HD3 -0.00 0.13 0.13 -0.04 3.65 3.88 1l1nB1 THR 92 H -0.04 0.14 0.21 -0.55 8.28 8.04 1l1nB1 THR 92 HA -0.05 -0.07 0.70 -0.75 4.39 4.21 1l1nB1 THR 92 HB -0.04 -0.02 0.12 -0.04 4.32 4.35 1l1nB1 THR 92 HG23 -0.03 0.02 0.04 -0.04 1.22 1.22 1l1nB1 GLN 93 H -0.04 0.15 -0.03 -0.55 8.47 8.00 1l1nB1 GLN 93 HA -0.06 0.17 0.91 -0.75 4.36 4.63 1l1nB1 GLN 93 HB2 -0.03 0.02 -0.08 -0.04 2.15 2.03 1l1nB1 GLN 93 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1l1nB1 GLN 93 HG2 -0.03 0.07 -0.16 -0.04 2.40 2.24 1l1nB1 GLN 93 HG3 -0.03 -0.09 -0.16 -0.04 2.39 2.08 1l1nB1 GLN 93 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1l1nB1 GLN 93 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.61 1l1nB1 ILE 94 H -0.04 0.07 0.09 -0.55 8.25 7.82 1l1nB1 ILE 94 HA -0.02 0.17 0.44 -0.75 4.18 4.02 1l1nB1 ILE 94 HB -0.01 0.03 0.06 -0.04 1.89 1.92 1l1nB1 ILE 94 HG12 0.01 -0.04 -0.47 -0.04 1.49 0.95 1l1nB1 ILE 94 HG13 0.02 0.10 -0.09 -0.04 1.21 1.20 1l1nB1 ILE 94 HG23 -0.02 -0.02 0.09 -0.04 0.93 0.94 1l1nB1 ILE 94 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1l1nB1 THR 95 H -0.00 0.24 0.24 -0.55 8.28 8.21 1l1nB1 THR 95 HA -0.01 0.07 0.92 -0.75 4.39 4.62 1l1nB1 THR 95 HB -0.01 0.01 0.12 -0.04 4.32 4.40 1l1nB1 THR 95 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1l1nB1 GLU 96 H 0.00 0.11 0.17 -0.55 8.60 8.34 1l1nB1 GLU 96 HA 0.03 0.20 0.75 -0.75 4.29 4.52 1l1nB1 GLU 96 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1l1nB1 GLU 96 HB3 0.02 0.08 0.16 -0.04 1.99 2.21 1l1nB1 GLU 96 HG2 0.04 0.01 0.22 -0.04 2.34 2.56 1l1nB1 GLU 96 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.20 1l1nB1 THR 97 H 0.02 0.59 0.32 -0.55 8.28 8.66 1l1nB1 THR 97 HA -0.01 0.10 0.58 -0.75 4.39 4.31 1l1nB1 THR 97 HB -0.02 0.16 -0.32 -0.04 4.32 4.10 1l1nB1 THR 97 HG23 -0.03 0.02 -0.32 -0.04 1.22 0.84 1l1nB1 ASN 98 H -0.01 0.17 0.15 -0.55 8.53 8.30 1l1nB1 ASN 98 HA 0.01 0.11 0.74 -0.75 4.76 4.87 1l1nB1 ASN 98 HB2 -0.00 0.00 0.10 -0.04 2.88 2.94 1l1nB1 ASN 98 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1l1nB1 ASN 98 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 1l1nB1 ASN 98 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1l1nB1 ASP 99 H -0.02 0.03 -0.13 -0.55 8.40 7.72 1l1nB1 ASP 99 HA -0.03 0.17 0.88 -0.75 4.63 4.90 1l1nB1 ASP 99 HB2 -0.01 -0.05 -0.13 -0.04 2.71 2.48 1l1nB1 ASP 99 HB3 -0.03 -0.04 0.18 -0.04 2.70 2.77 1l1nB1 GLY 100 H -0.08 0.55 0.17 -0.55 8.43 8.53 1l1nB1 GLY 100 HA2 -0.11 0.32 1.07 -0.51 4.01 4.77 1l1nB1 GLY 100 HA3 -0.14 0.03 0.22 -0.51 4.01 3.61 1l1nB1 VAL 101 H -0.17 0.75 0.33 -0.55 8.24 8.61 1l1nB1 VAL 101 HA -0.25 0.22 1.10 -0.75 4.13 4.45 1l1nB1 VAL 101 HB -0.22 -0.02 0.01 -0.04 2.12 1.86 1l1nB1 VAL 101 HG13 -0.22 0.00 -0.37 -0.04 0.97 0.34 1l1nB1 VAL 101 HG23 -0.58 -0.02 -0.27 -0.04 0.95 0.04 1l1nB1 LEU 102 H -0.28 0.74 0.25 -0.55 8.37 8.53 1l1nB1 LEU 102 HA -0.25 0.25 0.70 -0.75 4.35 4.30 1l1nB1 LEU 102 HB2 -0.53 -0.03 -0.08 -0.04 1.64 0.96 1l1nB1 LEU 102 HB3 -0.43 0.02 0.14 -0.04 1.64 1.32 1l1nB1 LEU 102 HG -0.30 -0.01 -0.48 -0.04 1.64 0.81 1l1nB1 LEU 102 HD13 -0.22 0.02 -0.27 -0.04 0.93 0.42 1l1nB1 LEU 102 HD23 -0.63 -0.01 -0.15 -0.04 0.89 0.06 1l1nB1 ILE 103 H -0.18 0.68 0.28 -0.55 8.25 8.49 1l1nB1 ILE 103 HA -0.42 0.31 0.95 -0.75 4.18 4.27 1l1nB1 ILE 103 HB -0.17 -0.10 0.21 -0.04 1.89 1.78 1l1nB1 ILE 103 HG12 -0.21 -0.02 -0.14 -0.04 1.49 1.07 1l1nB1 ILE 103 HG13 -0.14 0.06 -0.12 -0.04 1.21 0.97 1l1nB1 ILE 103 HG23 -0.46 0.00 -0.17 -0.04 0.93 0.26 1l1nB1 ILE 103 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1l1nB1 VAL 104 H -0.28 0.72 0.31 -0.55 8.24 8.45 1l1nB1 VAL 104 HA -0.09 0.11 0.89 -0.75 4.13 4.29 1l1nB1 VAL 104 HB -0.13 0.00 0.05 -0.04 2.12 2.00 1l1nB1 VAL 104 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1l1nB1 VAL 104 HG23 -0.19 0.00 -0.21 -0.04 0.95 0.52 1l1nB1 ASN 105 H -0.01 0.16 -0.04 -0.55 8.53 8.09 1l1nB1 ASN 105 HA -0.00 0.17 0.75 -0.75 4.76 4.93 1l1nB1 ASN 105 HB2 -0.07 0.07 -0.22 -0.04 2.88 2.62 1l1nB1 ASN 105 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 1l1nB1 ASN 105 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1l1nB1 ASN 105 HD22 0.00 0.10 -0.21 -0.04 7.74 7.60 1l1nB1 THR 106 H 0.06 0.62 -0.08 -0.55 8.28 8.32 1l1nB1 THR 106 HA 0.02 0.20 0.62 -0.75 4.39 4.47 1l1nB1 THR 106 HB -0.01 -0.09 0.09 -0.04 4.32 4.26 1l1nB1 THR 106 HG23 0.03 0.06 -0.28 -0.04 1.22 0.99 1l1nB1 SER 107 H -0.02 0.16 0.06 -0.55 8.46 8.12 1l1nB1 SER 107 HA -0.01 0.16 0.40 -0.75 4.49 4.29 1l1nB1 SER 107 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 1l1nB1 SER 107 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.91 1l1nB1 LYS 108 H -0.08 -0.02 -0.21 -0.55 8.42 7.55 1l1nB1 LYS 108 HA -0.18 0.19 0.79 -0.75 4.32 4.37 1l1nB1 LYS 108 HB2 -0.42 0.02 -0.04 -0.04 1.87 1.39 1l1nB1 LYS 108 HB3 -0.41 0.04 0.04 -0.04 1.79 1.42 1l1nB1 LYS 108 HG2 -0.11 -0.15 -0.01 -0.04 1.46 1.15 1l1nB1 LYS 108 HG3 -0.14 0.03 0.01 -0.04 1.46 1.33 1l1nB1 LYS 108 HD2 -0.13 0.02 -0.00 -0.04 1.69 1.54 1l1nB1 LYS 108 HD3 -0.11 0.05 -0.05 -0.04 1.68 1.53 1l1nB1 LYS 108 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1l1nB1 LYS 108 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.87 1l1nB1 TYR 109 H -0.02 -0.10 -0.39 -0.55 8.29 7.24 1l1nB1 TYR 109 HA -0.00 0.27 0.72 -0.75 4.56 4.79 1l1nB1 TYR 109 HB2 -0.02 -0.11 0.01 -0.04 3.06 2.90 1l1nB1 TYR 109 HB3 -0.02 0.03 -0.08 -0.04 2.98 2.87 1l1nB1 TYR 109 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1l1nB1 TYR 109 HE2 0.01 0.12 -0.09 -0.04 6.85 6.85 1l1nB1 PRO 110 HA 0.04 -0.00 0.50 -0.51 4.44 4.46 1l1nB1 PRO 110 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1l1nB1 PRO 110 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1l1nB1 PRO 110 HG2 0.02 0.01 -0.02 -0.04 2.03 1.99 1l1nB1 PRO 110 HG3 0.00 0.07 -0.07 -0.04 2.03 1.99 1l1nB1 PRO 110 HD2 0.06 0.09 0.01 -0.04 3.68 3.80 1l1nB1 PRO 110 HD3 -0.00 0.23 -0.62 -0.04 3.65 3.22 1l1nB1 ASN 111 H 0.02 0.05 0.22 -0.55 8.53 8.27 1l1nB1 ASN 111 HA -0.04 0.06 0.38 -0.75 4.76 4.41 1l1nB1 ASN 111 HB2 0.07 -0.05 -0.05 -0.04 2.88 2.80 1l1nB1 ASN 111 HB3 0.12 0.04 -0.07 -0.04 2.79 2.84 1l1nB1 ASN 111 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.11 1l1nB1 ASN 111 HD22 0.11 -0.02 -0.02 -0.04 7.74 7.77 1l1nB1 MET 112 H -0.10 0.64 0.06 -0.55 8.47 8.53 1l1nB1 MET 112 HA 0.12 0.17 0.98 -0.75 4.52 5.03 1l1nB1 MET 112 HB2 0.07 0.10 -0.17 -0.04 2.15 2.11 1l1nB1 MET 112 HB3 -0.06 -0.07 0.00 -0.04 2.03 1.87 1l1nB1 MET 112 HG2 -0.08 -0.07 -0.26 -0.04 2.63 2.18 1l1nB1 MET 112 HG3 0.04 0.00 -0.03 -0.04 2.56 2.53 1l1nB1 MET 112 HE3 -0.49 -0.02 -0.12 -0.04 2.10 1.43 1l1nB1 TYR 113 H 0.31 0.22 0.11 -0.55 8.29 8.38 1l1nB1 TYR 113 HA -0.04 0.32 0.97 -0.75 4.56 5.05 1l1nB1 TYR 113 HB2 0.31 -0.03 0.11 -0.04 3.06 3.41 1l1nB1 TYR 113 HB3 0.03 -0.05 -0.07 -0.04 2.98 2.85 1l1nB1 TYR 113 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 1l1nB1 TYR 113 HE2 -0.00 0.04 -0.34 -0.04 6.85 6.51 1l1nB1 VAL 114 H -0.12 0.76 0.16 -0.55 8.24 8.49 1l1nB1 VAL 114 HA 0.02 0.22 0.85 -0.75 4.13 4.47 1l1nB1 VAL 114 HB -0.33 -0.08 0.07 -0.04 2.12 1.73 1l1nB1 VAL 114 HG13 -0.12 0.02 -0.18 -0.04 0.97 0.65 1l1nB1 VAL 114 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.62 1l1nB1 PRO 115 HA -0.12 0.11 0.73 -0.51 4.44 4.65 1l1nB1 PRO 115 HB2 0.06 0.02 0.10 -0.04 2.28 2.41 1l1nB1 PRO 115 HB3 0.13 -0.02 0.08 -0.04 2.02 2.17 1l1nB1 PRO 115 HG2 0.11 0.03 0.12 -0.04 2.03 2.25 1l1nB1 PRO 115 HG3 0.35 0.04 0.08 -0.04 2.03 2.46 1l1nB1 PRO 115 HD2 0.04 0.10 0.18 -0.04 3.68 3.97 1l1nB1 PRO 115 HD3 0.12 0.24 0.31 -0.04 3.65 4.27 1l1nB1 VAL 116 H -0.19 0.64 0.34 -0.55 8.24 8.49 1l1nB1 VAL 116 HA -0.07 0.24 0.90 -0.75 4.13 4.44 1l1nB1 VAL 116 HB -0.15 -0.06 -0.15 -0.04 2.12 1.73 1l1nB1 VAL 116 HG13 -0.65 0.02 -0.23 -0.04 0.97 0.08 1l1nB1 VAL 116 HG23 -0.41 0.04 -0.29 -0.04 0.95 0.24 1l1nB1 GLY 117 H -0.07 0.13 0.09 -0.55 8.43 8.04 1l1nB1 GLY 117 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1l1nB1 GLY 117 HA3 0.02 0.18 0.80 -0.51 4.01 4.49 1l1nB1 ALA 118 H 0.04 0.09 0.22 -0.55 8.40 8.20 1l1nB1 ALA 118 HA 0.02 0.13 0.72 -0.75 4.34 4.45 1l1nB1 ALA 118 HB3 0.04 -0.02 0.13 -0.04 1.41 1.52 1l1nB1 VAL 119 H 0.03 0.68 0.32 -0.55 8.24 8.72 1l1nB1 VAL 119 HA 0.21 0.37 0.93 -0.75 4.13 4.89 1l1nB1 VAL 119 HB 0.17 -0.02 -0.11 -0.04 2.12 2.11 1l1nB1 VAL 119 HG13 -0.10 0.02 -0.31 -0.04 0.97 0.55 1l1nB1 VAL 119 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 1l1nB1 THR 120 H 0.13 0.81 0.29 -0.55 8.28 8.96 1l1nB1 THR 120 HA 0.06 0.10 1.00 -0.75 4.39 4.79 1l1nB1 THR 120 HB 0.05 0.08 -0.04 -0.04 4.32 4.37 1l1nB1 THR 120 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 1l1nB1 GLU 121 H 0.04 0.12 0.11 -0.55 8.60 8.32 1l1nB1 GLU 121 HA 0.04 0.11 0.53 -0.75 4.29 4.22 1l1nB1 GLU 121 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 1l1nB1 GLU 121 HB3 0.02 -0.01 0.14 -0.04 1.99 2.09 1l1nB1 GLU 121 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.07 1l1nB1 GLU 121 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1l1nB1 GLN 122 H 0.03 0.65 0.35 -0.55 8.47 8.96 1l1nB1 GLN 122 HA 0.02 0.19 0.86 -0.75 4.36 4.68 1l1nB1 GLN 122 HB2 0.08 0.00 -0.15 -0.04 2.15 2.04 1l1nB1 GLN 122 HB3 0.05 0.01 -0.26 -0.04 2.02 1.78 1l1nB1 GLN 122 HG2 0.00 0.04 -0.09 -0.04 2.40 2.31 1l1nB1 GLN 122 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.34 1l1nB1 GLN 122 HE21 -0.14 -0.08 -0.09 -0.04 6.97 6.62 1l1nB1 GLN 122 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1l1nB1 GLY 123 H -0.04 0.29 0.18 -0.55 8.43 8.31 1l1nB1 GLY 123 HA2 -0.21 -0.11 0.41 -0.51 4.01 3.59 1l1nB1 GLY 123 HA3 -0.17 0.11 0.54 -0.51 4.01 3.97 1l1nB1 TYR 124 H -0.15 0.14 0.25 -0.55 8.29 7.98 1l1nB1 TYR 124 HA -0.04 0.30 0.78 -0.75 4.56 4.85 1l1nB1 TYR 124 HB2 -0.03 0.01 0.11 -0.04 3.06 3.10 1l1nB1 TYR 124 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 1l1nB1 TYR 124 HD2 -0.02 0.08 -0.00 -0.04 7.15 7.16 1l1nB1 TYR 124 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1l1nB1 LEU 125 H 0.01 0.72 0.40 -0.55 8.37 8.96 1l1nB1 LEU 125 HA -0.12 0.12 0.68 -0.75 4.35 4.28 1l1nB1 LEU 125 HB2 -0.28 0.09 -0.27 -0.04 1.64 1.14 1l1nB1 LEU 125 HB3 -0.19 0.02 -0.10 -0.04 1.64 1.33 1l1nB1 LEU 125 HG -0.34 -0.07 -0.55 -0.04 1.64 0.64 1l1nB1 LEU 125 HD13 -0.84 -0.01 -0.14 -0.04 0.93 -0.10 1l1nB1 LEU 125 HD23 -0.64 -0.00 -0.22 -0.04 0.89 -0.01 1l1nB1 ASN 126 H -0.13 0.20 0.01 -0.55 8.53 8.06 1l1nB1 ASN 126 HA -0.07 0.34 1.02 -0.75 4.76 5.30 1l1nB1 ASN 126 HB2 -0.05 0.01 -0.01 -0.04 2.88 2.79 1l1nB1 ASN 126 HB3 -0.06 -0.03 0.18 -0.04 2.79 2.84 1l1nB1 ASN 126 HD21 -0.03 0.07 -0.14 -0.04 7.03 6.89 1l1nB1 ASN 126 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.55 1l1nB1 LEU 127 H -0.10 0.46 -0.07 -0.55 8.37 8.11 1l1nB1 LEU 127 HA -0.14 0.04 0.50 -0.75 4.35 4.00 1l1nB1 LEU 127 HB2 -0.13 -0.01 -0.04 -0.04 1.64 1.43 1l1nB1 LEU 127 HB3 -0.08 -0.01 0.13 -0.04 1.64 1.63 1l1nB1 LEU 127 HG -0.06 -0.06 -0.09 -0.04 1.64 1.38 1l1nB1 LEU 127 HD13 -0.05 0.03 -0.19 -0.04 0.93 0.68 1l1nB1 LEU 127 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1l1nB1 GLY 128 H -0.06 0.39 0.14 -0.55 8.43 8.36 1l1nB1 GLY 128 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 1l1nB1 GLY 128 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 1l1nB1 GLY 129 H -0.04 0.10 -0.32 -0.55 8.43 7.63 1l1nB1 GLY 129 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.73 1l1nB1 GLY 129 HA3 -0.02 0.21 0.69 -0.51 4.01 4.38 1l1nB1 ARG 130 H -0.04 0.52 -0.65 -0.55 8.46 7.75 1l1nB1 ARG 130 HA -0.02 0.05 0.46 -0.75 4.34 4.08 1l1nB1 ARG 130 HB2 -0.06 0.12 0.09 -0.04 1.90 2.02 1l1nB1 ARG 130 HB3 -0.03 -0.04 -0.15 -0.04 1.80 1.54 1l1nB1 ARG 130 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1l1nB1 ARG 130 HG3 -0.05 0.13 0.02 -0.04 1.67 1.74 1l1nB1 ARG 130 HD2 -0.09 0.03 0.00 -0.04 3.22 3.13 1l1nB1 ARG 130 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1l1nB1 GLN 131 H -0.01 0.17 0.19 -0.55 8.47 8.28 1l1nB1 GLN 131 HA -0.02 0.16 0.88 -0.75 4.36 4.63 1l1nB1 GLN 131 HB2 -0.00 -0.03 0.21 -0.04 2.15 2.29 1l1nB1 GLN 131 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 1l1nB1 GLN 131 HG2 -0.02 -0.01 -0.12 -0.04 2.40 2.20 1l1nB1 GLN 131 HG3 -0.02 0.12 0.00 -0.04 2.39 2.45 1l1nB1 GLN 131 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1l1nB1 GLN 131 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.68 1l1nB1 THR 132 H -0.02 0.77 0.41 -0.55 8.28 8.90 1l1nB1 THR 132 HA 0.01 0.37 1.05 -0.75 4.39 5.06 1l1nB1 THR 132 HB -0.06 -0.06 -0.05 -0.04 4.32 4.11 1l1nB1 THR 132 HG23 -0.01 0.04 -0.22 -0.04 1.22 0.99 1l1nB1 ALA 133 H -0.01 0.49 0.22 -0.55 8.40 8.55 1l1nB1 ALA 133 HA -0.26 0.11 0.76 -0.75 4.34 4.20 1l1nB1 ALA 133 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 1l1nB1 ARG 134 H -0.36 0.01 -0.00 -0.55 8.46 7.56 1l1nB1 ARG 134 HA -0.12 -0.05 0.41 -0.75 4.34 3.82 1l1nB1 ARG 134 HB2 0.02 0.17 0.15 -0.04 1.90 2.20 1l1nB1 ARG 134 HB3 0.00 -0.00 0.19 -0.04 1.80 1.95 1l1nB1 ARG 134 HG2 -0.09 -0.01 0.03 -0.04 1.67 1.56 1l1nB1 ARG 134 HG3 -0.08 -0.11 -0.31 -0.04 1.67 1.13 1l1nB1 ARG 134 HD2 0.10 0.07 -0.07 -0.04 3.22 3.28 1l1nB1 ARG 134 HD3 0.06 0.02 -0.02 -0.04 3.22 3.24 1l1nB1 THR 135 H -0.08 0.48 -0.05 -0.55 8.28 8.08 1l1nB1 THR 135 HA 0.04 0.31 0.96 -0.75 4.39 4.95 1l1nB1 THR 135 HB 0.06 0.01 0.01 -0.04 4.32 4.36 1l1nB1 THR 135 HG23 -0.05 -0.01 -0.30 -0.04 1.22 0.82 1l1nB1 LEU 136 H 0.12 0.73 0.38 -0.55 8.37 9.05 1l1nB1 LEU 136 HA 0.10 0.11 0.81 -0.75 4.35 4.61 1l1nB1 LEU 136 HB2 0.21 -0.06 -0.06 -0.04 1.64 1.70 1l1nB1 LEU 136 HB3 0.20 0.01 -0.16 -0.04 1.64 1.65 1l1nB1 LEU 136 HG 0.09 -0.02 -0.28 -0.04 1.64 1.39 1l1nB1 LEU 136 HD13 0.09 0.01 -0.15 -0.04 0.93 0.85 1l1nB1 LEU 136 HD23 0.06 -0.02 -0.27 -0.04 0.89 0.62 1l1nB1 MET 137 H 0.11 0.73 0.28 -0.55 8.47 9.04 1l1nB1 MET 137 HA -0.29 0.36 1.07 -0.75 4.52 4.91 1l1nB1 MET 137 HB2 0.18 -0.04 -0.16 -0.04 2.15 2.10 1l1nB1 MET 137 HB3 0.07 0.05 0.02 -0.04 2.03 2.13 1l1nB1 MET 137 HG2 -0.01 0.01 -0.18 -0.04 2.63 2.40 1l1nB1 MET 137 HG3 -0.23 -0.00 0.02 -0.04 2.56 2.31 1l1nB1 MET 137 HE3 -0.20 -0.01 -0.07 -0.04 2.10 1.78 1l1nB1 TYR 138 H -0.54 0.52 0.33 -0.55 8.29 8.06 1l1nB1 TYR 138 HA 0.05 0.21 0.51 -0.75 4.56 4.58 1l1nB1 TYR 138 HB2 0.05 0.10 -0.13 -0.04 3.06 3.04 1l1nB1 TYR 138 HB3 0.03 0.15 -0.03 -0.04 2.98 3.09 1l1nB1 TYR 138 HD2 0.17 0.03 -0.42 -0.04 7.15 6.89 1l1nB1 TYR 138 HE2 0.21 -0.02 -0.30 -0.04 6.85 6.71 1l1nB1 ASN 139 H 0.14 0.24 0.13 -0.55 8.53 8.50 1l1nB1 ASN 139 HA -0.08 0.11 1.39 -0.75 4.76 5.42 1l1nB1 ASN 139 HB2 -0.18 0.08 0.08 -0.04 2.88 2.82 1l1nB1 ASN 139 HB3 -0.13 -0.07 0.07 -0.04 2.79 2.62 1l1nB1 ASN 139 HD21 0.04 -0.03 0.13 -0.04 7.03 7.13 1l1nB1 ASN 139 HD22 0.03 0.07 0.24 -0.04 7.74 8.03 1l1nB1 PHE 140 H 0.05 0.23 0.01 -0.55 8.34 8.07 1l1nB1 PHE 140 HA -0.03 0.16 0.51 -0.75 4.62 4.51 1l1nB1 PHE 140 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 1l1nB1 PHE 140 HB3 0.08 -0.03 -0.28 -0.04 3.06 2.78 1l1nB1 PHE 140 HD2 0.15 -0.00 -0.19 -0.04 7.28 7.19 1l1nB1 PHE 140 HE2 0.11 -0.05 -0.11 -0.04 7.38 7.28 1l1nB1 PHE 140 HZ -0.19 -0.07 -0.11 -0.04 7.32 6.92 1l1nB1 PRO 141 HA -0.31 0.08 0.31 -0.51 4.44 4.01 1l1nB1 PRO 141 HB2 -0.11 -0.03 0.06 -0.04 2.28 2.17 1l1nB1 PRO 141 HB3 -0.12 0.07 0.05 -0.04 2.02 1.98 1l1nB1 PRO 141 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 1l1nB1 PRO 141 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 1l1nB1 PRO 141 HD2 0.05 0.09 0.13 -0.04 3.68 3.92 1l1nB1 PRO 141 HD3 -0.02 0.16 0.10 -0.04 3.65 3.85 1l1nB1 THR 142 H -0.45 0.01 -0.10 -0.55 8.28 7.19 1l1nB1 THR 142 HA -0.85 0.13 0.61 -0.75 4.39 3.53 1l1nB1 THR 142 HB -0.16 -0.19 -0.02 -0.04 4.32 3.91 1l1nB1 THR 142 HG23 0.21 -0.01 -0.27 -0.04 1.22 1.11 1l1nB1 ARG 143 H -0.01 0.18 0.07 -0.55 8.46 8.14 1l1nB1 ARG 143 HA 0.01 0.15 0.77 -0.75 4.34 4.52 1l1nB1 ARG 143 HB2 -0.00 0.00 -0.04 -0.04 1.90 1.81 1l1nB1 ARG 143 HB3 0.12 0.03 0.04 -0.04 1.80 1.95 1l1nB1 ARG 143 HG2 0.03 0.00 -0.10 -0.04 1.67 1.56 1l1nB1 ARG 143 HG3 -0.04 0.03 -0.40 -0.04 1.67 1.22 1l1nB1 ARG 143 HD2 -0.04 -0.00 -0.08 -0.04 3.22 3.06 1l1nB1 ARG 143 HD3 0.11 0.00 -0.06 -0.04 3.22 3.22 1l1nB1 ALA 144 H 0.08 0.15 0.11 -0.55 8.40 8.19 1l1nB1 ALA 144 HA 0.11 0.02 0.53 -0.75 4.34 4.24 1l1nB1 ALA 144 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1l1nB1 GLY 145 H 0.10 0.10 0.19 -0.55 8.43 8.27 1l1nB1 GLY 145 HA2 -0.00 0.09 0.35 -0.51 4.01 3.94 1l1nB1 GLY 145 HA3 0.15 0.19 0.72 -0.51 4.01 4.55 1l1nB1 GLN 146 H 0.14 0.12 -0.05 -0.55 8.47 8.14 1l1nB1 GLN 146 HA 0.04 0.20 0.76 -0.75 4.36 4.61 1l1nB1 GLN 146 HB2 -0.03 0.03 -0.04 -0.04 2.15 2.07 1l1nB1 GLN 146 HB3 -0.17 -0.03 0.02 -0.04 2.02 1.80 1l1nB1 GLN 146 HG2 -0.22 0.04 -0.35 -0.04 2.40 1.82 1l1nB1 GLN 146 HG3 -0.00 0.09 -0.45 -0.04 2.39 1.98 1l1nB1 GLN 146 HE21 -0.22 0.03 -0.11 -0.04 6.97 6.64 1l1nB1 GLN 146 HE22 -0.69 0.01 -0.15 -0.04 7.69 6.82 1l1nB1 CYS 147 H 0.21 -0.03 -0.07 -0.55 8.50 8.05 1l1nB1 CYS 147 HA 0.45 0.06 0.33 -0.75 4.58 4.67 1l1nB1 CYS 147 HB2 0.37 0.01 0.07 -0.04 2.97 3.38 1l1nB1 CYS 147 HB3 0.41 0.08 0.01 -0.04 2.97 3.42 1l1nB1 GLY 148 H 0.25 0.67 0.33 -0.55 8.43 9.13 1l1nB1 GLY 148 HA2 0.12 -0.03 0.44 -0.51 4.01 4.03 1l1nB1 GLY 148 HA3 0.18 0.27 0.90 -0.51 4.01 4.85 1l1nB1 GLY 149 H 0.14 0.46 -0.21 -0.55 8.43 8.28 1l1nB1 GLY 149 HA2 -0.02 0.17 0.51 -0.51 4.01 4.15 1l1nB1 GLY 149 HA3 -0.03 -0.02 0.26 -0.51 4.01 3.71 1l1nB1 VAL 150 H -0.07 0.41 0.34 -0.55 8.24 8.37 1l1nB1 VAL 150 HA 0.00 0.24 0.92 -0.75 4.13 4.54 1l1nB1 VAL 150 HB -0.07 -0.08 0.15 -0.04 2.12 2.08 1l1nB1 VAL 150 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1l1nB1 VAL 150 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 1l1nB1 ILE 151 H -0.01 0.70 0.25 -0.55 8.25 8.65 1l1nB1 ILE 151 HA -0.14 0.28 0.94 -0.75 4.18 4.51 1l1nB1 ILE 151 HB -0.02 -0.12 0.04 -0.04 1.89 1.75 1l1nB1 ILE 151 HG12 -0.01 0.01 -0.39 -0.04 1.49 1.06 1l1nB1 ILE 151 HG13 0.03 -0.05 -0.31 -0.04 1.21 0.85 1l1nB1 ILE 151 HG23 -0.17 0.01 -0.26 -0.04 0.93 0.47 1l1nB1 ILE 151 HD13 -0.47 0.01 -0.31 -0.04 0.88 0.06 1l1nB1 THR 152 H -0.10 0.64 0.36 -0.55 8.28 8.63 1l1nB1 THR 152 HA 0.01 0.25 1.06 -0.75 4.39 4.96 1l1nB1 THR 152 HB 0.16 0.08 0.09 -0.04 4.32 4.60 1l1nB1 THR 152 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1l1nB1 CYS 153 H -0.03 0.74 0.35 -0.55 8.50 9.01 1l1nB1 CYS 153 HA -0.07 0.13 0.54 -0.75 4.58 4.43 1l1nB1 CYS 153 HB2 -0.06 -0.06 0.18 -0.04 2.97 2.99 1l1nB1 CYS 153 HB3 -0.06 0.01 -0.03 -0.04 2.97 2.85 1l1nB1 THR 154 H -0.07 0.12 0.17 -0.55 8.28 7.94 1l1nB1 THR 154 HA -0.14 -0.03 0.39 -0.75 4.39 3.85 1l1nB1 THR 154 HB -0.07 -0.01 0.17 -0.04 4.32 4.38 1l1nB1 THR 154 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.07 1l1nB1 GLY 155 H -0.93 0.05 0.21 -0.55 8.43 7.21 1l1nB1 GLY 155 HA2 -0.84 -0.03 0.36 -0.51 4.01 2.99 1l1nB1 GLY 155 HA3 -0.29 0.06 0.46 -0.51 4.01 3.72 1l1nB1 LYS 156 H -0.44 0.57 -0.21 -0.55 8.42 7.78 1l1nB1 LYS 156 HA 0.02 0.32 1.11 -0.75 4.32 5.01 1l1nB1 LYS 156 HB2 -0.08 -0.13 -0.11 -0.04 1.87 1.51 1l1nB1 LYS 156 HB3 -0.03 0.07 -0.10 -0.04 1.79 1.69 1l1nB1 LYS 156 HG2 -0.08 0.15 -0.14 -0.04 1.46 1.36 1l1nB1 LYS 156 HG3 -0.13 -0.05 -0.49 -0.04 1.46 0.74 1l1nB1 LYS 156 HD2 -0.06 -0.06 -0.10 -0.04 1.69 1.43 1l1nB1 LYS 156 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 1l1nB1 LYS 156 HE2 -0.08 0.06 -0.06 -0.04 2.99 2.87 1l1nB1 LYS 156 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.81 1l1nB1 VAL 157 H 0.10 0.71 0.30 -0.55 8.24 8.80 1l1nB1 VAL 157 HA 0.06 0.10 0.99 -0.75 4.13 4.53 1l1nB1 VAL 157 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1l1nB1 VAL 157 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1l1nB1 VAL 157 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.92 1l1nB1 ILE 158 H 0.02 0.64 0.34 -0.55 8.25 8.70 1l1nB1 ILE 158 HA 0.03 0.36 1.39 -0.75 4.18 5.21 1l1nB1 ILE 158 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1l1nB1 ILE 158 HG12 -0.01 0.06 -0.29 -0.04 1.49 1.21 1l1nB1 ILE 158 HG13 0.02 -0.03 -0.51 -0.04 1.21 0.65 1l1nB1 ILE 158 HG23 -0.01 0.02 -0.33 -0.04 0.93 0.57 1l1nB1 ILE 158 HD13 -0.01 0.03 -0.25 -0.04 0.88 0.61 1l1nB1 GLY 159 H 0.03 0.34 0.31 -0.55 8.43 8.57 1l1nB1 GLY 159 HA2 0.10 0.27 0.49 -0.51 4.01 4.36 1l1nB1 GLY 159 HA3 0.09 -0.04 0.29 -0.51 4.01 3.85 1l1nB1 MET 160 H 0.13 0.51 0.20 -0.55 8.47 8.77 1l1nB1 MET 160 HA 0.09 0.33 0.89 -0.75 4.52 5.08 1l1nB1 MET 160 HB2 0.08 0.02 -0.11 -0.04 2.15 2.11 1l1nB1 MET 160 HB3 0.11 -0.07 0.04 -0.04 2.03 2.07 1l1nB1 MET 160 HG2 0.11 0.02 -0.24 -0.04 2.63 2.48 1l1nB1 MET 160 HG3 0.09 0.27 -0.05 -0.04 2.56 2.83 1l1nB1 MET 160 HE3 0.05 0.00 -0.17 -0.04 2.10 1.94 1l1nB1 HIS 161 H 0.22 0.92 0.14 -0.55 8.41 9.15 1l1nB1 HIS 161 HA 0.24 0.07 0.53 -0.75 4.63 4.72 1l1nB1 HIS 161 HB2 0.12 0.03 -0.02 -0.04 3.26 3.35 1l1nB1 HIS 161 HB3 0.12 -0.03 0.17 -0.04 3.20 3.42 1l1nB1 HIS 161 HD2 0.19 -0.12 -0.60 -0.04 6.97 6.39 1l1nB1 HIS 161 HE1 0.42 -0.04 0.00 -0.04 7.75 8.08 1l1nB1 VAL 162 H -0.20 0.63 0.53 -0.55 8.24 8.65 1l1nB1 VAL 162 HA 0.17 0.14 1.06 -0.75 4.13 4.74 1l1nB1 VAL 162 HB 0.12 -0.06 0.10 -0.04 2.12 2.24 1l1nB1 VAL 162 HG13 0.10 0.04 -0.11 -0.04 0.97 0.95 1l1nB1 VAL 162 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.78 1l1nB1 GLY 163 H -0.48 0.33 0.35 -0.55 8.43 8.08 1l1nB1 GLY 163 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 1l1nB1 GLY 163 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 1l1nB1 GLY 164 H 0.11 0.35 0.22 -0.55 8.43 8.56 1l1nB1 GLY 164 HA2 0.03 0.06 0.56 -0.51 4.01 4.14 1l1nB1 GLY 164 HA3 0.03 0.09 0.48 -0.51 4.01 4.10 1l1nB1 ASN 165 H 0.03 0.35 0.21 -0.55 8.53 8.58 1l1nB1 ASN 165 HA 0.09 0.26 0.94 -0.75 4.76 5.29 1l1nB1 ASN 165 HB2 0.11 0.06 0.24 -0.04 2.88 3.26 1l1nB1 ASN 165 HB3 0.22 0.02 0.06 -0.04 2.79 3.06 1l1nB1 ASN 165 HD21 0.11 0.03 0.01 -0.04 7.03 7.14 1l1nB1 ASN 165 HD22 0.24 0.04 0.02 -0.04 7.74 7.99 1l1nB1 GLY 166 H -0.03 0.21 -0.32 -0.55 8.43 7.74 1l1nB1 GLY 166 HA2 -0.07 0.14 0.36 -0.51 4.01 3.94 1l1nB1 GLY 166 HA3 -0.03 0.12 0.40 -0.51 4.01 4.00 1l1nB1 SER 167 H -0.07 -0.18 -0.58 -0.55 8.46 7.09 1l1nB1 SER 167 HA -0.21 0.17 0.71 -0.75 4.49 4.41 1l1nB1 SER 167 HB2 -0.31 -0.00 -0.04 -0.04 3.95 3.56 1l1nB1 SER 167 HB3 -0.09 0.06 -0.14 -0.04 3.93 3.72 1l1nB1 HIS 168 H -0.05 -0.14 0.11 -0.55 8.41 7.78 1l1nB1 HIS 168 HA -0.20 0.26 1.15 -0.75 4.63 5.08 1l1nB1 HIS 168 HB2 -0.40 -0.13 0.06 -0.04 3.26 2.76 1l1nB1 HIS 168 HB3 -0.49 0.11 0.09 -0.04 3.20 2.87 1l1nB1 HIS 168 HD2 -0.06 0.01 -0.11 -0.04 6.97 6.77 1l1nB1 HIS 168 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1l1nB1 GLY 169 H -0.36 0.89 0.47 -0.55 8.43 8.88 1l1nB1 GLY 169 HA2 -0.19 0.12 1.09 -0.51 4.01 4.52 1l1nB1 GLY 169 HA3 0.11 0.05 0.34 -0.51 4.01 4.00 1l1nB1 PHE 170 H -0.18 0.76 0.38 -0.55 8.34 8.75 1l1nB1 PHE 170 HA -0.28 0.46 1.09 -0.75 4.62 5.14 1l1nB1 PHE 170 HB2 -0.12 -0.10 -0.08 -0.04 3.15 2.81 1l1nB1 PHE 170 HB3 -0.08 0.04 -0.05 -0.04 3.06 2.92 1l1nB1 PHE 170 HD2 -0.09 0.04 -0.27 -0.04 7.28 6.92 1l1nB1 PHE 170 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.11 1l1nB1 PHE 170 HZ -0.10 0.01 -0.10 -0.04 7.32 7.10 1l1nB1 ALA 171 H 0.16 0.54 0.29 -0.55 8.40 8.84 1l1nB1 ALA 171 HA 0.14 0.15 1.10 -0.75 4.34 4.97 1l1nB1 ALA 171 HB3 0.33 -0.03 -0.29 -0.04 1.41 1.38 1l1nB1 ALA 172 H 0.11 0.62 0.32 -0.55 8.40 8.91 1l1nB1 ALA 172 HA 0.07 0.12 0.62 -0.75 4.34 4.40 1l1nB1 ALA 172 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 1l1nB1 ALA 173 H 0.09 0.48 0.35 -0.55 8.40 8.77 1l1nB1 ALA 173 HA 0.09 0.16 0.63 -0.75 4.34 4.48 1l1nB1 ALA 173 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 1l1nB1 LEU 174 H 0.07 0.51 0.16 -0.55 8.37 8.57 1l1nB1 LEU 174 HA 0.23 0.14 0.90 -0.75 4.35 4.86 1l1nB1 LEU 174 HB2 0.09 0.07 -0.10 -0.04 1.64 1.66 1l1nB1 LEU 174 HB3 0.25 0.02 -0.12 -0.04 1.64 1.74 1l1nB1 LEU 174 HG 0.13 -0.04 -0.45 -0.04 1.64 1.24 1l1nB1 LEU 174 HD13 0.06 -0.00 -0.30 -0.04 0.93 0.65 1l1nB1 LEU 174 HD23 0.32 0.03 -0.25 -0.04 0.89 0.94 1l1nB1 LYS 175 H -0.37 0.20 0.11 -0.55 8.42 7.81 1l1nB1 LYS 175 HA -0.15 0.44 0.64 -0.75 4.32 4.50 1l1nB1 LYS 175 HB2 -1.27 -0.08 -0.02 -0.04 1.87 0.46 1l1nB1 LYS 175 HB3 -0.36 -0.05 -0.03 -0.04 1.79 1.31 1l1nB1 LYS 175 HG2 -0.18 0.03 -0.37 -0.04 1.46 0.90 1l1nB1 LYS 175 HG3 -0.29 0.00 -0.58 -0.04 1.46 0.56 1l1nB1 LYS 175 HD2 -0.12 -0.05 -0.10 -0.04 1.69 1.38 1l1nB1 LYS 175 HD3 -0.41 -0.02 -0.09 -0.04 1.68 1.12 1l1nB1 LYS 175 HE2 -0.10 0.02 0.07 -0.04 2.99 2.94 1l1nB1 LYS 175 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.84 1l1nB1 ARG 176 H -0.05 0.51 0.12 -0.55 8.46 8.49 1l1nB1 ARG 176 HA 0.22 0.10 0.27 -0.75 4.34 4.17 1l1nB1 ARG 176 HB2 0.02 0.39 -0.06 -0.04 1.90 2.20 1l1nB1 ARG 176 HB3 -0.00 -0.12 0.01 -0.04 1.80 1.65 1l1nB1 ARG 176 HG2 0.04 -0.11 -0.17 -0.04 1.67 1.39 1l1nB1 ARG 176 HG3 0.07 0.01 0.02 -0.04 1.67 1.72 1l1nB1 ARG 176 HD2 -0.00 -0.10 -0.07 -0.04 3.22 3.00 1l1nB1 ARG 176 HD3 0.00 -0.09 -0.15 -0.04 3.22 2.94 1l1nB1 SER 177 H -0.10 0.12 -0.21 -0.55 8.46 7.72 1l1nB1 SER 177 HA 0.00 0.05 0.28 -0.75 4.49 4.08 1l1nB1 SER 177 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1l1nB1 SER 177 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 1l1nB1 TYR 178 H -0.19 0.28 -0.44 -0.55 8.29 7.39 1l1nB1 TYR 178 HA -0.26 0.02 0.31 -0.75 4.56 3.87 1l1nB1 TYR 178 HB2 -1.17 0.17 0.01 -0.04 3.06 2.02 1l1nB1 TYR 178 HB3 -0.86 -0.01 -0.01 -0.04 2.98 2.06 1l1nB1 TYR 178 HD2 -0.15 0.01 -0.04 -0.04 7.15 6.94 1l1nB1 TYR 178 HE2 -0.03 0.16 0.01 -0.04 6.85 6.94 1l1nB1 PHE 179 H 0.02 0.45 -0.46 -0.55 8.34 7.79 1l1nB1 PHE 179 HA 0.10 0.19 0.82 -0.75 4.62 4.97 1l1nB1 PHE 179 HB2 0.02 0.05 0.02 -0.04 3.15 3.21 1l1nB1 PHE 179 HB3 0.09 -0.05 0.09 -0.04 3.06 3.14 1l1nB1 PHE 179 HD2 0.09 0.05 -0.09 -0.04 7.28 7.29 1l1nB1 PHE 179 HE2 0.09 -0.02 -0.14 -0.04 7.38 7.27 1l1nB1 PHE 179 HZ 0.15 -0.02 -0.13 -0.04 7.32 7.27 1l1nB1 THR 180 H 0.04 0.33 -0.33 -0.55 8.28 7.78 1l1nB1 THR 180 HA 0.03 0.25 0.81 -0.75 4.39 4.73 1l1nB1 THR 180 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1l1nB1 THR 180 HG23 0.03 0.02 -0.18 -0.04 1.22 1.04