============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 15 0.840 59.519 14.111 29.423 -99.200 -91.000 HIS 26 0.900 54.570 15.555 48.081 -99.200 -91.000 HIS 27 0.900 53.683 11.710 38.400 -99.200 -91.000 PHE 30 1.000 51.499 9.929 45.137 -99.200 -91.000 HIS 44 0.900 54.345 -13.212 39.606 -99.200 -91.000 HIS 53 0.900 65.003 6.074 54.541 -99.200 -91.000 HIS 83 0.900 58.654 5.781 25.335 -99.200 -91.000 PHE 88 1.000 56.225 7.534 28.471 -99.200 -91.000 HIS 93 0.900 48.750 6.729 35.209 -99.200 -91.000 HIS 113 0.900 65.903 -11.599 40.729 -99.200 -91.000 HIS 118 0.900 71.516 -9.818 41.582 -99.200 -91.000 TYR 122 0.840 70.976 3.230 38.115 -99.200 -91.000 HIS 124 0.900 72.260 15.155 38.983 -99.200 -91.000 PHE 146 1.000 62.326 9.136 44.848 -99.200 -91.000 TRP 147 1.040 69.122 10.504 49.182 -99.200 -91.000 TRP6 147 1.020 69.577 8.206 48.672 -99.200 -91.000 PHE 153 1.000 61.299 17.227 41.567 -99.200 -91.000 PHE 159 1.000 60.185 13.195 49.211 -99.200 -91.000 TYR 161 0.840 52.542 9.673 57.484 -99.200 -91.000 PHE 173 1.000 37.433 1.714 49.060 -99.200 -91.000 HIS 192 0.900 48.908 -3.155 57.303 -99.200 -91.000 PHE 193 1.000 47.414 4.136 54.366 -99.200 -91.000 HIS 194 0.900 44.644 -3.270 57.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj6A1 VAL 12 HA -0.00 0.07 0.17 -0.75 4.13 3.61 1aj6A1 VAL 12 HB -0.01 -0.30 0.10 -0.04 2.12 1.87 1aj6A1 VAL 12 HG13 -0.00 -0.11 0.15 -0.04 0.97 0.97 1aj6A1 VAL 12 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 1aj6A1 LEU 13 H -0.00 0.13 0.15 -0.55 8.37 8.10 1aj6A1 LEU 13 HA -0.00 0.22 0.55 -0.75 4.35 4.36 1aj6A1 LEU 13 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.70 1aj6A1 LEU 13 HB3 -0.00 0.02 -0.09 -0.04 1.64 1.52 1aj6A1 LEU 13 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1aj6A1 LEU 13 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1aj6A1 LEU 13 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 1aj6A1 LYS 14 H -0.01 0.05 -0.01 -0.55 8.42 7.89 1aj6A1 LYS 14 HA -0.01 0.11 0.48 -0.75 4.32 4.14 1aj6A1 GLY 15 H -0.02 0.11 -0.28 -0.55 8.43 7.69 1aj6A1 GLY 15 HA2 -0.02 0.00 0.27 -0.51 4.01 3.75 1aj6A1 GLY 15 HA3 -0.04 0.21 0.25 -0.51 4.01 3.92 1aj6A1 LEU 16 H -0.04 0.25 -0.58 -0.55 8.37 7.46 1aj6A1 LEU 16 HA -0.09 0.02 0.37 -0.75 4.35 3.90 1aj6A1 LEU 16 HB2 -0.03 0.13 0.06 -0.04 1.64 1.76 1aj6A1 LEU 16 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.61 1aj6A1 LEU 16 HG -0.04 -0.00 0.05 -0.04 1.64 1.61 1aj6A1 LEU 16 HD13 -0.01 -0.06 0.18 -0.04 0.93 1.00 1aj6A1 LEU 16 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1aj6A1 ASP 17 H -0.03 0.30 -0.12 -0.55 8.40 8.00 1aj6A1 ASP 17 HA -0.03 0.02 0.37 -0.75 4.63 4.23 1aj6A1 ASP 17 HB2 -0.02 0.09 0.25 -0.04 2.71 3.00 1aj6A1 ASP 17 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 1aj6A1 ALA 18 H -0.03 0.60 -0.22 -0.55 8.40 8.20 1aj6A1 ALA 18 HA 0.02 -0.01 0.30 -0.75 4.34 3.89 1aj6A1 ALA 18 HB3 0.03 0.04 0.02 -0.04 1.41 1.45 1aj6A1 VAL 19 H -0.16 0.34 -0.30 -0.55 8.24 7.57 1aj6A1 VAL 19 HA -0.58 -0.02 0.25 -0.75 4.13 3.03 1aj6A1 VAL 19 HB -0.22 0.13 0.13 -0.04 2.12 2.12 1aj6A1 VAL 19 HG13 -0.32 -0.03 -0.13 -0.04 0.97 0.46 1aj6A1 VAL 19 HG23 -0.61 0.04 -0.02 -0.04 0.95 0.32 1aj6A1 ARG 20 H -0.09 0.65 -0.00 -0.55 8.46 8.47 1aj6A1 ARG 20 HA -0.06 -0.03 0.34 -0.75 4.34 3.84 1aj6A1 ARG 20 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 1aj6A1 ARG 20 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1aj6A1 ARG 20 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.58 1aj6A1 ARG 20 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.60 1aj6A1 ARG 20 HD2 -0.06 -0.09 0.01 -0.04 3.22 3.04 1aj6A1 ARG 20 HD3 0.03 0.11 0.06 -0.04 3.22 3.37 1aj6A1 LYS 21 H -0.03 0.58 -0.30 -0.55 8.42 8.12 1aj6A1 LYS 21 HA -0.01 -0.02 0.41 -0.75 4.32 3.94 1aj6A1 LYS 21 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 1aj6A1 LYS 21 HB3 0.03 0.13 0.11 -0.04 1.79 2.01 1aj6A1 LYS 21 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.24 1aj6A1 LYS 21 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1aj6A1 LYS 21 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1aj6A1 LYS 21 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.57 1aj6A1 LYS 21 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1aj6A1 LYS 21 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1aj6A1 ARG 22 H 0.07 0.45 -0.19 -0.55 8.46 8.24 1aj6A1 ARG 22 HA 0.04 0.13 0.82 -0.75 4.34 4.57 1aj6A1 ARG 22 HB2 0.16 -0.03 0.16 -0.04 1.90 2.15 1aj6A1 ARG 22 HB3 0.05 -0.10 0.13 -0.04 1.80 1.84 1aj6A1 ARG 22 HG2 0.04 0.03 -0.17 -0.04 1.67 1.52 1aj6A1 ARG 22 HG3 0.06 -0.08 -0.50 -0.04 1.67 1.11 1aj6A1 ARG 22 HD2 0.11 0.06 -0.03 -0.04 3.22 3.33 1aj6A1 ARG 22 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.16 1aj6A1 PRO 23 HA 0.08 0.06 0.41 -0.51 4.44 4.48 1aj6A1 PRO 23 HB2 -0.13 -0.05 -0.02 -0.04 2.28 2.04 1aj6A1 PRO 23 HB3 -0.11 0.06 0.06 -0.04 2.02 2.00 1aj6A1 PRO 23 HG2 -0.10 -0.05 0.07 -0.04 2.03 1.92 1aj6A1 PRO 23 HG3 -0.09 0.23 0.09 -0.04 2.03 2.22 1aj6A1 PRO 23 HD2 -0.00 -0.03 -0.01 -0.04 3.68 3.59 1aj6A1 PRO 23 HD3 -0.01 0.43 -0.57 -0.04 3.65 3.46 1aj6A1 GLY 24 H 0.01 0.18 -0.18 -0.55 8.43 7.89 1aj6A1 GLY 24 HA2 0.04 0.31 0.25 -0.51 4.01 4.10 1aj6A1 GLY 24 HA3 0.02 -0.01 0.17 -0.51 4.01 3.69 1aj6A1 MET 25 H 0.05 0.52 -0.32 -0.55 8.47 8.17 1aj6A1 MET 25 HA -0.08 0.00 0.37 -0.75 4.52 4.06 1aj6A1 MET 25 HB2 -0.14 0.28 0.12 -0.04 2.15 2.37 1aj6A1 MET 25 HB3 -0.39 -0.03 -0.03 -0.04 2.03 1.53 1aj6A1 MET 25 HG2 -0.02 0.00 0.04 -0.04 2.63 2.61 1aj6A1 MET 25 HG3 -0.08 -0.01 0.01 -0.04 2.56 2.44 1aj6A1 MET 25 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.97 1aj6A1 TYR 26 H 0.23 0.44 -0.10 -0.55 8.29 8.30 1aj6A1 TYR 26 HA -0.06 0.10 0.79 -0.75 4.56 4.63 1aj6A1 TYR 26 HB2 -0.03 0.08 0.11 -0.04 3.06 3.18 1aj6A1 TYR 26 HB3 -0.06 -0.05 0.03 -0.04 2.98 2.86 1aj6A1 TYR 26 HD2 -0.02 0.08 -0.02 -0.04 7.15 7.14 1aj6A1 TYR 26 HE2 0.06 0.03 -0.11 -0.04 6.85 6.79 1aj6A1 ILE 27 H 0.14 0.61 0.11 -0.55 8.25 8.56 1aj6A1 ILE 27 HA 0.10 0.19 0.75 -0.75 4.18 4.46 1aj6A1 ILE 27 HB 0.06 -0.03 -0.08 -0.04 1.89 1.80 1aj6A1 ILE 27 HG12 0.21 -0.01 -0.13 -0.04 1.49 1.51 1aj6A1 ILE 27 HG13 0.13 -0.03 0.05 -0.04 1.21 1.32 1aj6A1 ILE 27 HG23 0.12 0.01 -0.37 -0.04 0.93 0.65 1aj6A1 ILE 27 HD13 -0.34 -0.01 -0.20 -0.04 0.88 0.29 1aj6A1 GLY 28 H 0.10 0.35 -0.13 -0.55 8.43 8.21 1aj6A1 GLY 28 HA2 0.08 -0.04 -0.13 -0.51 4.01 3.41 1aj6A1 GLY 28 HA3 0.15 0.22 0.34 -0.51 4.01 4.21 1aj6A1 ASP 29 H 0.08 0.45 0.12 -0.55 8.40 8.50 1aj6A1 ASP 29 HA 0.05 0.03 0.43 -0.75 4.63 4.38 1aj6A1 ASP 29 HB2 0.05 0.17 0.22 -0.04 2.71 3.11 1aj6A1 ASP 29 HB3 0.08 -0.08 0.23 -0.04 2.70 2.88 1aj6A1 THR 30 H 0.03 0.19 0.20 -0.55 8.28 8.15 1aj6A1 THR 30 HA 0.17 0.10 0.60 -0.75 4.39 4.50 1aj6A1 THR 30 HB -0.18 0.12 0.19 -0.04 4.32 4.41 1aj6A1 THR 30 HG23 -0.17 0.02 -0.07 -0.04 1.22 0.96 1aj6A1 ASP 31 H 0.07 -0.08 -0.24 -0.55 8.40 7.60 1aj6A1 ASP 31 HA 0.07 0.55 1.06 -0.75 4.63 5.56 1aj6A1 ASP 31 HB2 0.03 0.02 -0.07 -0.04 2.71 2.64 1aj6A1 ASP 31 HB3 0.04 -0.03 0.04 -0.04 2.70 2.70 1aj6A1 ASP 32 H 0.08 -0.00 0.05 -0.55 8.40 7.97 1aj6A1 ASP 32 HA 0.05 0.34 1.03 -0.75 4.63 5.30 1aj6A1 ASP 32 HB2 0.04 0.07 0.21 -0.04 2.71 2.99 1aj6A1 ASP 32 HB3 0.04 0.03 0.05 -0.04 2.70 2.79 1aj6A1 GLY 33 H 0.12 0.16 -0.24 -0.55 8.43 7.92 1aj6A1 GLY 33 HA2 0.14 0.15 0.26 -0.51 4.01 4.05 1aj6A1 GLY 33 HA3 0.15 0.22 0.73 -0.51 4.01 4.60 1aj6A1 THR 34 H 0.12 0.04 -0.35 -0.55 8.28 7.55 1aj6A1 THR 34 HA 0.16 0.07 0.34 -0.75 4.39 4.20 1aj6A1 THR 34 HB 0.12 -0.03 0.19 -0.04 4.32 4.56 1aj6A1 THR 34 HG23 0.10 0.09 -0.00 -0.04 1.22 1.37 1aj6A1 GLY 35 H 0.19 0.51 -0.08 -0.55 8.43 8.50 1aj6A1 GLY 35 HA2 0.27 0.38 0.22 -0.51 4.01 4.37 1aj6A1 GLY 35 HA3 0.32 0.10 -0.11 -0.51 4.01 3.81 1aj6A1 LEU 36 H 0.17 0.03 -0.46 -0.55 8.37 7.56 1aj6A1 LEU 36 HA -0.64 0.07 0.26 -0.75 4.35 3.29 1aj6A1 LEU 36 HB2 -0.24 0.06 -0.00 -0.04 1.64 1.41 1aj6A1 LEU 36 HB3 -0.16 0.05 -0.04 -0.04 1.64 1.45 1aj6A1 LEU 36 HG -0.50 -0.08 -0.22 -0.04 1.64 0.80 1aj6A1 LEU 36 HD13 -0.85 0.02 -0.01 -0.04 0.93 0.05 1aj6A1 LEU 36 HD23 -0.76 0.01 -0.40 -0.04 0.89 -0.30 1aj6A1 HIS 37 H 0.15 0.53 -0.22 -0.55 8.41 8.33 1aj6A1 HIS 37 HA -0.08 0.04 0.62 -0.75 4.63 4.46 1aj6A1 HIS 37 HB2 0.03 0.14 0.11 -0.04 3.26 3.50 1aj6A1 HIS 37 HB3 -0.23 -0.09 0.03 -0.04 3.20 2.87 1aj6A1 HIS 37 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.90 1aj6A1 HIS 37 HE1 0.01 0.10 -0.02 -0.04 7.75 7.80 1aj6A1 HIS 38 H 0.19 0.62 -0.07 -0.55 8.41 8.60 1aj6A1 HIS 38 HA 0.17 -0.09 0.36 -0.75 4.63 4.31 1aj6A1 HIS 38 HB2 0.18 -0.01 0.09 -0.04 3.26 3.48 1aj6A1 HIS 38 HB3 0.12 0.20 0.15 -0.04 3.20 3.62 1aj6A1 HIS 38 HD2 0.20 -0.25 0.10 -0.04 6.97 6.98 1aj6A1 HIS 38 HE1 0.05 0.29 0.09 -0.04 7.75 8.13 1aj6A1 MET 39 H -0.02 0.44 -0.48 -0.55 8.47 7.86 1aj6A1 MET 39 HA -0.21 0.00 0.37 -0.75 4.52 3.93 1aj6A1 MET 39 HB2 0.03 0.21 0.09 -0.04 2.15 2.44 1aj6A1 MET 39 HB3 -0.30 -0.08 -0.01 -0.04 2.03 1.61 1aj6A1 MET 39 HG2 0.03 0.16 -0.02 -0.04 2.63 2.76 1aj6A1 MET 39 HG3 -0.20 -0.02 -0.02 -0.04 2.56 2.28 1aj6A1 MET 39 HE3 0.05 0.02 -0.11 -0.04 2.10 2.02 1aj6A1 VAL 40 H -0.12 0.34 -0.31 -0.55 8.24 7.60 1aj6A1 VAL 40 HA 0.07 0.02 0.40 -0.75 4.13 3.87 1aj6A1 VAL 40 HB -0.51 0.17 0.14 -0.04 2.12 1.87 1aj6A1 VAL 40 HG13 -0.08 -0.04 -0.10 -0.04 0.97 0.72 1aj6A1 VAL 40 HG23 -0.22 0.01 0.03 -0.04 0.95 0.73 1aj6A1 PHE 41 H -0.33 0.37 -0.09 -0.55 8.34 7.74 1aj6A1 PHE 41 HA 0.07 -0.03 0.40 -0.75 4.62 4.31 1aj6A1 PHE 41 HB2 0.24 0.12 0.10 -0.04 3.15 3.57 1aj6A1 PHE 41 HB3 0.11 -0.03 0.02 -0.04 3.06 3.13 1aj6A1 PHE 41 HD2 0.08 -0.00 -0.11 -0.04 7.28 7.21 1aj6A1 PHE 41 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1aj6A1 PHE 41 HZ 0.03 0.04 -0.13 -0.04 7.32 7.23 1aj6A1 GLU 42 H 0.12 0.61 -0.19 -0.55 8.60 8.59 1aj6A1 GLU 42 HA 0.12 0.02 0.40 -0.75 4.29 4.08 1aj6A1 GLU 42 HB2 -0.03 0.05 0.04 -0.04 2.09 2.11 1aj6A1 GLU 42 HB3 -0.10 0.15 0.06 -0.04 1.99 2.06 1aj6A1 GLU 42 HG2 -0.07 0.13 -0.42 -0.04 2.34 1.93 1aj6A1 GLU 42 HG3 -0.03 -0.01 -0.58 -0.04 2.34 1.68 1aj6A1 VAL 43 H -0.02 0.38 -0.16 -0.55 8.24 7.88 1aj6A1 VAL 43 HA -0.01 -0.02 0.36 -0.75 4.13 3.70 1aj6A1 VAL 43 HB 0.03 0.18 0.13 -0.04 2.12 2.42 1aj6A1 VAL 43 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1aj6A1 VAL 43 HG23 -0.16 0.02 0.03 -0.04 0.95 0.81 1aj6A1 VAL 44 H 0.10 0.48 -0.17 -0.55 8.24 8.09 1aj6A1 VAL 44 HA 0.07 -0.01 0.34 -0.75 4.13 3.78 1aj6A1 VAL 44 HB 0.18 0.09 0.07 -0.04 2.12 2.43 1aj6A1 VAL 44 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.84 1aj6A1 VAL 44 HG23 0.12 0.04 -0.03 -0.04 0.95 1.03 1aj6A1 ASP 45 H 0.11 0.70 -0.15 -0.55 8.40 8.52 1aj6A1 ASP 45 HA 0.07 -0.01 0.37 -0.75 4.63 4.31 1aj6A1 ASP 45 HB2 0.07 0.20 0.23 -0.04 2.71 3.17 1aj6A1 ASP 45 HB3 0.04 -0.07 0.01 -0.04 2.70 2.63 1aj6A1 ASN 46 H 0.04 0.40 -0.49 -0.55 8.53 7.94 1aj6A1 ASN 46 HA 0.03 0.03 0.42 -0.75 4.76 4.48 1aj6A1 ASN 46 HB2 0.02 0.23 0.18 -0.04 2.88 3.27 1aj6A1 ASN 46 HB3 0.02 -0.08 0.01 -0.04 2.79 2.70 1aj6A1 ASN 46 HD21 -0.01 -0.20 -0.00 -0.04 7.03 6.78 1aj6A1 ASN 46 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 1aj6A1 ALA 47 H 0.04 0.44 -0.05 -0.55 8.40 8.29 1aj6A1 ALA 47 HA 0.04 -0.04 0.44 -0.75 4.34 4.01 1aj6A1 ALA 47 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1aj6A1 ILE 48 H 0.05 0.69 -0.13 -0.55 8.25 8.31 1aj6A1 ILE 48 HA 0.05 0.02 0.34 -0.75 4.18 3.83 1aj6A1 ILE 48 HB 0.05 0.07 0.09 -0.04 1.89 2.06 1aj6A1 ILE 48 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 1aj6A1 ILE 48 HG13 0.06 0.02 -0.09 -0.04 1.21 1.15 1aj6A1 ILE 48 HG23 0.04 0.01 -0.10 -0.04 0.93 0.83 1aj6A1 ILE 48 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 1aj6A1 ASP 49 H 0.04 0.43 -0.40 -0.55 8.40 7.93 1aj6A1 ASP 49 HA 0.04 0.05 0.47 -0.75 4.63 4.44 1aj6A1 GLU 50 H 0.05 0.39 -0.14 -0.55 8.60 8.35 1aj6A1 GLU 50 HA 0.09 0.05 0.41 -0.75 4.29 4.09 1aj6A1 GLU 50 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 1aj6A1 GLU 50 HB3 0.06 0.15 0.15 -0.04 1.99 2.30 1aj6A1 GLU 50 HG2 0.06 -0.15 0.00 -0.04 2.34 2.21 1aj6A1 GLU 50 HG3 0.11 -0.02 -0.15 -0.04 2.34 2.25 1aj6A1 ALA 51 H 0.05 0.41 -0.36 -0.55 8.40 7.94 1aj6A1 ALA 51 HA 0.04 -0.09 0.66 -0.75 4.34 4.20 1aj6A1 ALA 51 HB3 0.04 0.05 0.05 -0.04 1.41 1.50 1aj6A1 LEU 52 H 0.03 0.56 0.04 -0.55 8.37 8.45 1aj6A1 LEU 52 HA 0.01 0.05 0.44 -0.75 4.35 4.09 1aj6A1 LEU 52 HB2 0.03 0.06 0.22 -0.04 1.64 1.91 1aj6A1 LEU 52 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1aj6A1 LEU 52 HG 0.02 -0.04 0.06 -0.04 1.64 1.63 1aj6A1 LEU 52 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1aj6A1 LEU 52 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1aj6A1 ALA 53 H 0.03 0.16 -0.72 -0.55 8.40 7.33 1aj6A1 ALA 53 HA -0.00 0.08 0.52 -0.75 4.34 4.18 1aj6A1 ALA 53 HB3 0.13 -0.01 0.09 -0.04 1.41 1.58 1aj6A1 GLY 54 H -0.06 0.49 -0.34 -0.55 8.43 7.98 1aj6A1 GLY 54 HA2 -0.10 0.06 0.31 -0.51 4.01 3.77 1aj6A1 GLY 54 HA3 -0.25 0.10 0.70 -0.51 4.01 4.05 1aj6A1 HIS 55 H -0.01 0.38 0.11 -0.55 8.41 8.35 1aj6A1 HIS 55 HA 0.02 0.32 1.17 -0.75 4.63 5.38 1aj6A1 HIS 55 HB2 0.02 -0.12 0.04 -0.04 3.26 3.16 1aj6A1 HIS 55 HB3 0.02 -0.03 0.15 -0.04 3.20 3.31 1aj6A1 HIS 55 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 1aj6A1 HIS 55 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1aj6A1 CYS 56 H 0.06 0.30 0.06 -0.55 8.50 8.37 1aj6A1 CYS 56 HA 0.06 0.19 0.67 -0.75 4.58 4.74 1aj6A1 CYS 56 HB2 0.06 -0.11 -0.12 -0.04 2.97 2.76 1aj6A1 CYS 56 HB3 0.06 0.01 -0.31 -0.04 2.97 2.69 1aj6A1 LYS 57 H 0.04 0.02 0.15 -0.55 8.42 8.08 1aj6A1 LYS 57 HA 0.03 0.28 0.95 -0.75 4.32 4.83 1aj6A1 LYS 57 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1aj6A1 LYS 57 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1aj6A1 GLU 58 H 0.04 -0.05 0.21 -0.55 8.60 8.25 1aj6A1 GLU 58 HA 0.06 0.41 1.03 -0.75 4.29 5.03 1aj6A1 GLU 58 HB2 0.04 0.00 -0.18 -0.04 2.09 1.92 1aj6A1 GLU 58 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1aj6A1 GLU 58 HG2 0.04 0.03 -0.09 -0.04 2.34 2.28 1aj6A1 GLU 58 HG3 0.08 0.05 0.07 -0.04 2.34 2.50 1aj6A1 ILE 59 H 0.06 0.76 0.40 -0.55 8.25 8.92 1aj6A1 ILE 59 HA 0.03 0.27 1.15 -0.75 4.18 4.88 1aj6A1 ILE 59 HB 0.06 0.02 0.17 -0.04 1.89 2.10 1aj6A1 ILE 59 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.36 1aj6A1 ILE 59 HG13 0.05 -0.06 -0.39 -0.04 1.21 0.77 1aj6A1 ILE 59 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.78 1aj6A1 ILE 59 HD13 0.06 0.02 -0.25 -0.04 0.88 0.66 1aj6A1 ILE 60 H 0.02 0.70 0.37 -0.55 8.25 8.78 1aj6A1 ILE 60 HA -0.00 0.20 1.28 -0.75 4.18 4.91 1aj6A1 ILE 60 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 1aj6A1 ILE 60 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.33 1aj6A1 ILE 60 HG13 -0.01 -0.04 -0.40 -0.04 1.21 0.73 1aj6A1 ILE 60 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 1aj6A1 ILE 60 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 1aj6A1 VAL 61 H -0.01 0.92 0.41 -0.55 8.24 9.02 1aj6A1 VAL 61 HA -0.03 0.33 1.10 -0.75 4.13 4.77 1aj6A1 VAL 61 HB 0.00 0.03 0.27 -0.04 2.12 2.38 1aj6A1 VAL 61 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1aj6A1 VAL 61 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1aj6A1 THR 62 H -0.08 0.65 0.42 -0.55 8.28 8.72 1aj6A1 THR 62 HA -0.11 0.17 1.22 -0.75 4.39 4.92 1aj6A1 THR 62 HB -0.10 -0.03 0.13 -0.04 4.32 4.27 1aj6A1 THR 62 HG23 -0.52 -0.02 -0.29 -0.04 1.22 0.34 1aj6A1 ILE 63 H -0.12 0.82 0.49 -0.55 8.25 8.89 1aj6A1 ILE 63 HA -0.22 0.22 1.07 -0.75 4.18 4.49 1aj6A1 ILE 63 HB -0.01 -0.18 0.26 -0.04 1.89 1.92 1aj6A1 ILE 63 HG12 -0.21 0.06 -0.08 -0.04 1.49 1.22 1aj6A1 ILE 63 HG13 -0.05 0.04 -0.01 -0.04 1.21 1.16 1aj6A1 ILE 63 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 1aj6A1 ILE 63 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 1aj6A1 HIS 64 H -0.07 0.90 0.46 -0.55 8.41 9.16 1aj6A1 HIS 64 HA -0.07 0.08 0.76 -0.75 4.63 4.66 1aj6A1 HIS 64 HB2 -0.24 0.14 0.20 -0.04 3.26 3.32 1aj6A1 HIS 64 HB3 -0.08 -0.10 0.06 -0.04 3.20 3.04 1aj6A1 HIS 64 HD2 -0.28 0.10 -0.13 -0.04 6.97 6.61 1aj6A1 HIS 64 HE1 -0.05 0.03 -0.08 -0.04 7.75 7.62 1aj6A1 ALA 65 H 0.06 0.24 0.15 -0.55 8.40 8.30 1aj6A1 ALA 65 HA 0.03 0.10 0.41 -0.75 4.34 4.12 1aj6A1 ALA 65 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1aj6A1 ASP 66 H 0.10 -0.02 -0.50 -0.55 8.40 7.44 1aj6A1 ASP 66 HA 0.10 0.21 0.69 -0.75 4.63 4.87 1aj6A1 ASP 66 HB2 0.25 0.08 0.10 -0.04 2.71 3.10 1aj6A1 ASP 66 HB3 0.15 0.01 0.01 -0.04 2.70 2.83 1aj6A1 ASN 67 H 0.07 0.22 -0.37 -0.55 8.53 7.90 1aj6A1 ASN 67 HA 0.12 0.01 0.37 -0.75 4.76 4.51 1aj6A1 ASN 67 HB2 0.04 -0.03 -0.16 -0.04 2.88 2.68 1aj6A1 ASN 67 HB3 0.06 0.19 0.22 -0.04 2.79 3.22 1aj6A1 ASN 67 HD21 -0.38 0.32 0.26 -0.04 7.03 7.18 1aj6A1 ASN 67 HD22 -0.08 0.03 0.14 -0.04 7.74 7.78 1aj6A1 SER 68 H -0.08 0.06 0.04 -0.55 8.46 7.93 1aj6A1 SER 68 HA -0.52 0.33 0.94 -0.75 4.49 4.49 1aj6A1 SER 68 HB2 -1.88 0.12 -0.07 -0.04 3.95 2.07 1aj6A1 SER 68 HB3 -1.34 0.08 -0.19 -0.04 3.93 2.44 1aj6A1 VAL 69 H -1.02 0.51 0.35 -0.55 8.24 7.52 1aj6A1 VAL 69 HA -0.39 0.28 1.22 -0.75 4.13 4.49 1aj6A1 VAL 69 HB -1.13 0.02 0.14 -0.04 2.12 1.11 1aj6A1 VAL 69 HG13 -0.30 -0.00 -0.09 -0.04 0.97 0.53 1aj6A1 VAL 69 HG23 -1.30 -0.02 -0.09 -0.04 0.95 -0.50 1aj6A1 SER 70 H -0.14 0.50 0.41 -0.55 8.46 8.68 1aj6A1 SER 70 HA -0.11 0.39 1.20 -0.75 4.49 5.21 1aj6A1 SER 70 HB2 -0.02 0.03 0.01 -0.04 3.95 3.92 1aj6A1 SER 70 HB3 -0.15 -0.03 -0.00 -0.04 3.93 3.71 1aj6A1 VAL 71 H 0.00 0.65 0.35 -0.55 8.24 8.70 1aj6A1 VAL 71 HA -0.00 0.28 1.00 -0.75 4.13 4.66 1aj6A1 VAL 71 HB 0.03 -0.05 0.18 -0.04 2.12 2.24 1aj6A1 VAL 71 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1aj6A1 VAL 71 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 1aj6A1 GLN 72 H 0.01 0.62 0.34 -0.55 8.47 8.90 1aj6A1 GLN 72 HA 0.01 0.23 1.19 -0.75 4.36 5.04 1aj6A1 GLN 72 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1aj6A1 GLN 72 HB3 0.01 -0.03 0.19 -0.04 2.02 2.15 1aj6A1 GLN 72 HG2 0.01 -0.05 -0.11 -0.04 2.40 2.21 1aj6A1 GLN 72 HG3 0.01 0.15 -0.26 -0.04 2.39 2.25 1aj6A1 GLN 72 HE21 0.01 -0.03 -0.23 -0.04 6.97 6.68 1aj6A1 GLN 72 HE22 0.01 0.12 -0.12 -0.04 7.69 7.66 1aj6A1 ASP 73 H 0.01 0.72 0.47 -0.55 8.40 9.06 1aj6A1 ASP 73 HA 0.02 0.34 0.96 -0.75 4.63 5.20 1aj6A1 ASP 73 HB2 0.03 -0.02 0.23 -0.04 2.71 2.91 1aj6A1 ASP 73 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 1aj6A1 ASP 74 H 0.03 0.17 0.29 -0.55 8.40 8.34 1aj6A1 ASP 74 HA 0.02 0.46 1.11 -0.75 4.63 5.47 1aj6A1 ASP 74 HB2 0.03 0.06 0.32 -0.04 2.71 3.08 1aj6A1 ASP 74 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 1aj6A1 GLY 75 H 0.03 -0.13 -0.13 -0.55 8.43 7.67 1aj6A1 GLY 75 HA2 0.08 0.65 0.47 -0.51 4.01 4.70 1aj6A1 GLY 75 HA3 0.06 -0.12 0.24 -0.51 4.01 3.68 1aj6A1 ARG 76 H 0.00 0.10 0.06 -0.55 8.46 8.07 1aj6A1 ARG 76 HA 0.03 0.13 0.32 -0.75 4.34 4.07 1aj6A1 ARG 76 HB2 -0.07 -0.04 0.02 -0.04 1.90 1.77 1aj6A1 ARG 76 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 1aj6A1 ARG 76 HG2 -0.18 0.02 0.04 -0.04 1.67 1.52 1aj6A1 ARG 76 HG3 -0.26 -0.03 0.07 -0.04 1.67 1.41 1aj6A1 ARG 76 HD2 -0.26 -0.00 0.00 -0.04 3.22 2.92 1aj6A1 ARG 76 HD3 -0.97 0.04 0.00 -0.04 3.22 2.25 1aj6A1 GLY 77 H 0.00 -0.10 -0.41 -0.55 8.43 7.39 1aj6A1 GLY 77 HA2 -0.08 -0.09 0.07 -0.51 4.01 3.40 1aj6A1 GLY 77 HA3 -0.23 0.23 0.48 -0.51 4.01 3.98 1aj6A1 ILE 78 H -0.05 0.03 -0.02 -0.55 8.25 7.66 1aj6A1 ILE 78 HA 0.01 0.08 0.34 -0.75 4.18 3.86 1aj6A1 ILE 78 HB -0.02 -0.03 -0.01 -0.04 1.89 1.78 1aj6A1 ILE 78 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1aj6A1 ILE 78 HG13 -0.01 -0.10 0.03 -0.04 1.21 1.08 1aj6A1 ILE 78 HG23 0.00 0.04 -0.12 -0.04 0.93 0.81 1aj6A1 ILE 78 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1aj6A1 PRO 79 HA 0.11 0.01 0.33 -0.51 4.44 4.37 1aj6A1 PRO 79 HB2 0.01 -0.03 0.06 -0.04 2.28 2.27 1aj6A1 PRO 79 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1aj6A1 PRO 79 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1aj6A1 PRO 79 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1aj6A1 PRO 79 HD2 0.01 0.04 0.14 -0.04 3.68 3.83 1aj6A1 PRO 79 HD3 0.03 0.22 0.14 -0.04 3.65 3.99 1aj6A1 THR 80 H 0.06 0.10 0.14 -0.55 8.28 8.02 1aj6A1 THR 80 HA -0.04 0.11 0.93 -0.75 4.39 4.64 1aj6A1 THR 80 HB -0.26 -0.02 -0.10 -0.04 4.32 3.89 1aj6A1 THR 80 HG23 -0.55 0.04 -0.10 -0.04 1.22 0.57 1aj6A1 GLY 81 H -0.02 0.03 0.04 -0.55 8.43 7.93 1aj6A1 GLY 81 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1aj6A1 GLY 81 HA3 -0.00 0.07 0.28 -0.51 4.01 3.84 1aj6A1 ILE 82 H 0.01 0.08 0.02 -0.55 8.25 7.81 1aj6A1 ILE 82 HA 0.01 0.19 0.09 -0.75 4.18 3.71 1aj6A1 ILE 82 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1aj6A1 ILE 82 HG12 0.01 -0.08 0.05 -0.04 1.49 1.43 1aj6A1 ILE 82 HG13 0.01 0.03 -0.04 -0.04 1.21 1.18 1aj6A1 ILE 82 HG23 0.01 0.03 0.49 -0.04 0.93 1.41 1aj6A1 ILE 82 HD13 0.02 0.00 -0.15 -0.04 0.88 0.72 1aj6A1 VAL 88 HA 0.02 -0.10 0.27 -0.75 4.13 3.56 1aj6A1 VAL 88 HB 0.02 -0.02 0.01 -0.04 2.12 2.09 1aj6A1 VAL 88 HG13 0.03 0.02 -0.24 -0.04 0.97 0.74 1aj6A1 VAL 88 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 1aj6A1 SER 89 H 0.03 0.02 0.14 -0.55 8.46 8.10 1aj6A1 SER 89 HA 0.02 0.20 0.56 -0.75 4.49 4.52 1aj6A1 SER 89 HB2 0.02 0.11 0.17 -0.04 3.95 4.21 1aj6A1 SER 89 HB3 0.03 0.10 0.10 -0.04 3.93 4.11 1aj6A1 ALA 90 H 0.01 0.53 0.17 -0.55 8.40 8.57 1aj6A1 ALA 90 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1aj6A1 ALA 90 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1aj6A1 ALA 91 H 0.02 0.23 -0.19 -0.55 8.40 7.92 1aj6A1 ALA 91 HA 0.01 0.04 0.33 -0.75 4.34 3.96 1aj6A1 ALA 91 HB3 0.02 0.06 -0.05 -0.04 1.41 1.40 1aj6A1 GLU 92 H 0.06 0.09 -0.33 -0.55 8.60 7.87 1aj6A1 GLU 92 HA 0.19 0.04 0.25 -0.75 4.29 4.01 1aj6A1 GLU 92 HB2 0.10 -0.08 0.09 -0.04 2.09 2.16 1aj6A1 GLU 92 HB3 0.06 0.18 0.10 -0.04 1.99 2.29 1aj6A1 GLU 92 HG2 0.07 0.06 -0.19 -0.04 2.34 2.23 1aj6A1 GLU 92 HG3 0.16 0.01 -0.05 -0.04 2.34 2.41 1aj6A1 VAL 93 H 0.03 0.43 -0.39 -0.55 8.24 7.76 1aj6A1 VAL 93 HA 0.01 0.02 0.25 -0.75 4.13 3.66 1aj6A1 VAL 93 HB 0.01 0.15 0.14 -0.04 2.12 2.38 1aj6A1 VAL 93 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1aj6A1 VAL 93 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1aj6A1 ILE 94 H 0.00 0.53 -0.12 -0.55 8.25 8.12 1aj6A1 ILE 94 HA -0.02 0.01 0.41 -0.75 4.18 3.82 1aj6A1 ILE 94 HB -0.01 0.11 0.10 -0.04 1.89 2.05 1aj6A1 ILE 94 HG12 -0.00 0.20 0.04 -0.04 1.49 1.68 1aj6A1 ILE 94 HG13 -0.00 -0.07 -0.03 -0.04 1.21 1.07 1aj6A1 ILE 94 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.73 1aj6A1 ILE 94 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 1aj6A1 MET 95 H -0.03 0.51 -0.34 -0.55 8.47 8.06 1aj6A1 MET 95 HA -0.14 -0.05 0.44 -0.75 4.52 4.01 1aj6A1 MET 95 HB2 -0.18 0.13 0.01 -0.04 2.15 2.07 1aj6A1 MET 95 HB3 -0.59 -0.06 -0.04 -0.04 2.03 1.30 1aj6A1 MET 95 HG2 -0.04 0.12 -0.07 -0.04 2.63 2.59 1aj6A1 MET 95 HG3 -0.02 -0.07 -0.16 -0.04 2.56 2.27 1aj6A1 MET 95 HE3 -0.04 -0.02 -0.17 -0.04 2.10 1.83 1aj6A1 THR 96 H -0.05 0.33 -0.26 -0.55 8.28 7.75 1aj6A1 THR 96 HA -0.08 0.22 1.10 -0.75 4.39 4.87 1aj6A1 THR 96 HB -0.00 -0.03 0.08 -0.04 4.32 4.32 1aj6A1 THR 96 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1aj6A1 VAL 97 H -0.05 0.38 0.03 -0.55 8.24 8.04 1aj6A1 VAL 97 HA -0.07 0.23 1.07 -0.75 4.13 4.61 1aj6A1 VAL 97 HB -0.04 0.04 0.08 -0.04 2.12 2.15 1aj6A1 VAL 97 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.62 1aj6A1 VAL 97 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 1aj6A1 LEU 98 H -0.15 0.17 0.06 -0.55 8.37 7.90 1aj6A1 LEU 98 HA -0.16 0.01 0.30 -0.75 4.35 3.75 1aj6A1 LEU 98 HB2 -0.21 -0.00 0.10 -0.04 1.64 1.49 1aj6A1 LEU 98 HB3 -0.68 0.03 -0.10 -0.04 1.64 0.85 1aj6A1 LEU 98 HG -0.09 0.05 -0.05 -0.04 1.64 1.50 1aj6A1 LEU 98 HD13 0.18 -0.00 -0.07 -0.04 0.93 1.00 1aj6A1 LEU 98 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1aj6A1 HIS 99 H -0.23 0.16 0.10 -0.55 8.41 7.91 1aj6A1 HIS 99 HA -0.21 0.03 0.22 -0.75 4.63 3.92 1aj6A1 HIS 99 HB2 -0.42 -0.05 -0.26 -0.04 3.26 2.49 1aj6A1 HIS 99 HB3 -1.35 0.03 -0.14 -0.04 3.20 1.70 1aj6A1 HIS 99 HD2 -0.19 0.02 -0.04 -0.04 6.97 6.71 1aj6A1 HIS 99 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.58 1aj6A1 ALA 100 H -0.07 0.20 -0.30 -0.55 8.40 7.68 1aj6A1 ALA 100 HA -0.03 0.01 0.21 -0.75 4.34 3.78 1aj6A1 ALA 100 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1aj6A1 GLY 101 H 0.01 0.13 0.15 -0.55 8.43 8.17 1aj6A1 GLY 101 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 1aj6A1 GLY 101 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 1aj6A1 GLY 102 H 0.02 0.77 -0.29 -0.55 8.43 8.38 1aj6A1 GLY 102 HA2 -0.05 0.11 0.76 -0.51 4.01 4.32 1aj6A1 GLY 102 HA3 -0.05 -0.06 0.29 -0.51 4.01 3.68 1aj6A1 LYS 103 H -0.13 0.28 0.20 -0.55 8.42 8.21 1aj6A1 LYS 103 HA -0.88 0.12 0.65 -0.75 4.32 3.46 1aj6A1 PHE 104 H -0.22 0.11 0.03 -0.55 8.34 7.71 1aj6A1 PHE 104 HA 0.03 0.22 0.40 -0.75 4.62 4.52 1aj6A1 PHE 104 HB2 0.04 -0.02 0.08 -0.04 3.15 3.21 1aj6A1 PHE 104 HB3 0.06 0.04 0.06 -0.04 3.06 3.18 1aj6A1 PHE 104 HD2 0.16 0.04 -0.03 -0.04 7.28 7.41 1aj6A1 PHE 104 HE2 0.17 0.05 -0.04 -0.04 7.38 7.52 1aj6A1 PHE 104 HZ 0.08 0.08 0.07 -0.04 7.32 7.51 1aj6A1 SER 112 HA 0.02 -0.06 0.19 -0.75 4.49 3.89 1aj6A1 SER 112 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 1aj6A1 SER 112 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 1aj6A1 GLY 113 H 0.01 0.29 0.13 -0.55 8.43 8.31 1aj6A1 GLY 113 HA2 0.04 0.08 0.77 -0.51 4.01 4.39 1aj6A1 GLY 113 HA3 -0.02 0.01 0.23 -0.51 4.01 3.73 1aj6A1 GLY 114 H 0.03 0.01 -0.04 -0.55 8.43 7.89 1aj6A1 GLY 114 HA2 0.02 0.15 0.01 -0.51 4.01 3.68 1aj6A1 GLY 114 HA3 0.13 0.03 -0.19 -0.51 4.01 3.47 1aj6A1 LEU 115 H 0.07 0.93 0.25 -0.55 8.37 9.06 1aj6A1 LEU 115 HA -0.03 0.07 0.96 -0.75 4.35 4.60 1aj6A1 LEU 115 HB2 -0.15 0.09 0.23 -0.04 1.64 1.77 1aj6A1 LEU 115 HB3 -0.30 0.04 -0.10 -0.04 1.64 1.24 1aj6A1 LEU 115 HG -0.18 0.07 -0.11 -0.04 1.64 1.37 1aj6A1 LEU 115 HD13 -0.51 -0.02 -0.00 -0.04 0.93 0.36 1aj6A1 LEU 115 HD23 -0.20 -0.02 0.10 -0.04 0.89 0.72 1aj6A1 HIS 116 H 0.08 0.12 0.18 -0.55 8.41 8.24 1aj6A1 HIS 116 HA 0.06 0.13 0.69 -0.75 4.63 4.75 1aj6A1 HIS 116 HB2 -0.02 0.05 0.03 -0.04 3.26 3.28 1aj6A1 HIS 116 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 1aj6A1 HIS 116 HD2 0.03 0.01 -0.08 -0.04 6.97 6.89 1aj6A1 HIS 116 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 1aj6A1 GLY 117 H -0.56 0.14 0.13 -0.55 8.43 7.59 1aj6A1 GLY 117 HA2 -0.15 -0.02 0.31 -0.51 4.01 3.65 1aj6A1 GLY 117 HA3 -0.14 0.08 0.34 -0.51 4.01 3.78 1aj6A1 VAL 118 H -0.00 0.20 -0.32 -0.55 8.24 7.57 1aj6A1 VAL 118 HA -0.27 0.09 0.18 -0.75 4.13 3.38 1aj6A1 VAL 118 HB 0.00 -0.07 -0.04 -0.04 2.12 1.97 1aj6A1 VAL 118 HG13 -0.14 0.01 0.03 -0.04 0.97 0.83 1aj6A1 VAL 118 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.81 1aj6A1 GLY 119 H 0.06 -0.04 -0.60 -0.55 8.43 7.29 1aj6A1 GLY 119 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 1aj6A1 GLY 119 HA3 0.10 0.16 0.61 -0.51 4.01 4.37 1aj6A1 VAL 120 H -0.02 0.22 0.09 -0.55 8.24 7.98 1aj6A1 VAL 120 HA -0.10 0.05 0.45 -0.75 4.13 3.77 1aj6A1 VAL 120 HB -0.05 -0.01 0.04 -0.04 2.12 2.05 1aj6A1 VAL 120 HG13 -0.06 0.04 -0.08 -0.04 0.97 0.83 1aj6A1 VAL 120 HG23 -0.12 0.00 -0.00 -0.04 0.95 0.80 1aj6A1 SER 121 H -0.05 0.12 -0.29 -0.55 8.46 7.69 1aj6A1 SER 121 HA -0.12 0.35 0.31 -0.75 4.49 4.28 1aj6A1 SER 121 HB2 -0.08 -0.00 -0.41 -0.04 3.95 3.41 1aj6A1 SER 121 HB3 -0.08 0.09 -0.42 -0.04 3.93 3.48 1aj6A1 VAL 122 H -0.05 0.27 -0.42 -0.55 8.24 7.49 1aj6A1 VAL 122 HA -0.11 0.07 0.38 -0.75 4.13 3.73 1aj6A1 VAL 122 HB -0.04 0.19 -0.08 -0.04 2.12 2.14 1aj6A1 VAL 122 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 1aj6A1 VAL 122 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1aj6A1 VAL 123 H -0.13 0.18 -0.31 -0.55 8.24 7.43 1aj6A1 VAL 123 HA -0.17 0.04 0.32 -0.75 4.13 3.57 1aj6A1 VAL 123 HB -0.26 0.09 0.12 -0.04 2.12 2.03 1aj6A1 VAL 123 HG13 -0.77 -0.01 -0.13 -0.04 0.97 0.02 1aj6A1 VAL 123 HG23 -0.25 -0.00 0.01 -0.04 0.95 0.67 1aj6A1 ASN 124 H -0.14 0.63 -0.18 -0.55 8.53 8.29 1aj6A1 ASN 124 HA -0.08 -0.06 0.25 -0.75 4.76 4.11 1aj6A1 ASN 124 HB2 -0.21 -0.01 0.08 -0.04 2.88 2.70 1aj6A1 ASN 124 HB3 -0.16 0.25 0.16 -0.04 2.79 3.00 1aj6A1 ASN 124 HD21 -0.84 -0.11 -0.23 -0.04 7.03 5.81 1aj6A1 ASN 124 HD22 -0.44 0.41 -0.07 -0.04 7.74 7.60 1aj6A1 ALA 125 H -0.07 0.53 -0.21 -0.55 8.40 8.10 1aj6A1 ALA 125 HA 0.01 0.03 0.09 -0.75 4.34 3.71 1aj6A1 ALA 125 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1aj6A1 LEU 126 H -0.00 0.42 -0.45 -0.55 8.37 7.79 1aj6A1 LEU 126 HA 0.08 0.13 0.67 -0.75 4.35 4.48 1aj6A1 LEU 126 HB2 0.13 0.05 0.07 -0.04 1.64 1.85 1aj6A1 LEU 126 HB3 0.13 -0.12 0.16 -0.04 1.64 1.77 1aj6A1 LEU 126 HG -0.03 0.23 -0.05 -0.04 1.64 1.74 1aj6A1 LEU 126 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1aj6A1 LEU 126 HD23 -0.06 0.02 -0.29 -0.04 0.89 0.52 1aj6A1 SER 127 H 0.08 0.45 -0.55 -0.55 8.46 7.90 1aj6A1 SER 127 HA 0.22 -0.08 0.77 -0.75 4.49 4.64 1aj6A1 SER 127 HB2 0.08 0.23 0.06 -0.04 3.95 4.29 1aj6A1 SER 127 HB3 0.22 -0.06 -0.21 -0.04 3.93 3.84 1aj6A1 GLN 128 H 0.11 0.39 0.13 -0.55 8.47 8.55 1aj6A1 GLN 128 HA -0.70 0.02 0.54 -0.75 4.36 3.47 1aj6A1 LYS 129 H 0.19 0.31 -0.00 -0.55 8.42 8.37 1aj6A1 LYS 129 HA 0.03 0.27 0.77 -0.75 4.32 4.63 1aj6A1 LYS 129 HB2 -0.22 0.12 0.01 -0.04 1.87 1.73 1aj6A1 LYS 129 HB3 -0.28 -0.08 -0.02 -0.04 1.79 1.36 1aj6A1 LYS 129 HG2 -1.14 -0.08 -0.14 -0.04 1.46 0.06 1aj6A1 LYS 129 HG3 0.02 0.06 -0.19 -0.04 1.46 1.31 1aj6A1 LYS 129 HD2 -0.36 -0.07 -0.05 -0.04 1.69 1.17 1aj6A1 LYS 129 HD3 -0.13 0.11 0.04 -0.04 1.68 1.66 1aj6A1 LYS 129 HE2 -0.20 0.06 0.02 -0.04 2.99 2.83 1aj6A1 LYS 129 HE3 -0.44 -0.04 -0.04 -0.04 2.99 2.44 1aj6A1 LEU 130 H 0.20 0.61 0.31 -0.55 8.37 8.94 1aj6A1 LEU 130 HA 0.45 0.20 1.08 -0.75 4.35 5.32 1aj6A1 LEU 130 HB2 0.17 0.03 -0.15 -0.04 1.64 1.65 1aj6A1 LEU 130 HB3 0.18 -0.04 0.02 -0.04 1.64 1.75 1aj6A1 LEU 130 HG 0.19 0.06 -0.06 -0.04 1.64 1.79 1aj6A1 LEU 130 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1aj6A1 LEU 130 HD23 0.06 -0.02 -0.34 -0.04 0.89 0.55 1aj6A1 GLU 131 H 0.34 0.91 0.45 -0.55 8.60 9.76 1aj6A1 GLU 131 HA 0.21 0.22 1.18 -0.75 4.29 5.15 1aj6A1 GLU 131 HB2 0.30 -0.01 0.00 -0.04 2.09 2.34 1aj6A1 GLU 131 HB3 0.32 -0.02 0.16 -0.04 1.99 2.41 1aj6A1 GLU 131 HG2 0.12 0.00 -0.42 -0.04 2.34 2.01 1aj6A1 GLU 131 HG3 0.11 0.02 -0.04 -0.04 2.34 2.40 1aj6A1 LEU 132 H 0.16 0.71 0.39 -0.55 8.37 9.08 1aj6A1 LEU 132 HA 0.10 0.26 1.19 -0.75 4.35 5.15 1aj6A1 LEU 132 HB2 0.19 -0.01 -0.06 -0.04 1.64 1.72 1aj6A1 LEU 132 HB3 0.25 0.03 0.15 -0.04 1.64 2.02 1aj6A1 LEU 132 HG 0.08 -0.00 -0.33 -0.04 1.64 1.34 1aj6A1 LEU 132 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 1aj6A1 LEU 132 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 1aj6A1 VAL 133 H 0.05 0.76 0.41 -0.55 8.24 8.90 1aj6A1 VAL 133 HA 0.05 0.37 1.27 -0.75 4.13 5.07 1aj6A1 VAL 133 HB 0.03 -0.06 0.13 -0.04 2.12 2.17 1aj6A1 VAL 133 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 1aj6A1 VAL 133 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1aj6A1 ILE 134 H 0.04 0.69 0.36 -0.55 8.25 8.80 1aj6A1 ILE 134 HA -0.06 0.30 1.28 -0.75 4.18 4.94 1aj6A1 ILE 134 HB -0.08 -0.01 0.05 -0.04 1.89 1.81 1aj6A1 ILE 134 HG12 -0.11 -0.15 0.01 -0.04 1.49 1.20 1aj6A1 ILE 134 HG13 -0.03 -0.06 -0.33 -0.04 1.21 0.75 1aj6A1 ILE 134 HG23 -0.50 0.03 -0.30 -0.04 0.93 0.11 1aj6A1 ILE 134 HD13 -0.05 0.06 -0.13 -0.04 0.88 0.72 1aj6A1 GLN 135 H -0.10 0.67 0.35 -0.55 8.47 8.85 1aj6A1 GLN 135 HA 0.05 0.35 1.21 -0.75 4.36 5.22 1aj6A1 GLN 135 HB2 0.00 -0.10 -0.12 -0.04 2.15 1.89 1aj6A1 GLN 135 HB3 0.04 0.15 -0.20 -0.04 2.02 1.97 1aj6A1 GLN 135 HG2 0.03 0.01 -0.20 -0.04 2.40 2.19 1aj6A1 GLN 135 HG3 0.01 -0.05 -0.34 -0.04 2.39 1.97 1aj6A1 GLN 135 HE21 0.01 -0.02 -0.18 -0.04 6.97 6.74 1aj6A1 GLN 135 HE22 0.01 0.03 -0.24 -0.04 7.69 7.45 1aj6A1 HIS 136 H 0.21 0.45 0.26 -0.55 8.41 8.79 1aj6A1 HIS 136 HA 0.03 0.08 0.42 -0.75 4.63 4.41 1aj6A1 HIS 136 HB2 0.00 -0.08 0.20 -0.04 3.26 3.35 1aj6A1 HIS 136 HB3 0.00 0.34 0.38 -0.04 3.20 3.88 1aj6A1 HIS 136 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 1aj6A1 HIS 136 HE1 -0.09 0.03 -0.47 -0.04 7.75 7.17 1aj6A1 GLU 137 H 0.07 0.20 0.15 -0.55 8.60 8.48 1aj6A1 GLU 137 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1aj6A1 GLU 137 HB2 -0.02 0.15 -0.32 -0.04 2.09 1.86 1aj6A1 GLU 137 HB3 0.01 -0.00 0.25 -0.04 1.99 2.20 1aj6A1 GLU 137 HG2 -0.06 0.01 0.06 -0.04 2.34 2.31 1aj6A1 GLU 137 HG3 -0.10 -0.01 0.04 -0.04 2.34 2.23 1aj6A1 GLY 138 H 0.07 0.07 -0.24 -0.55 8.43 7.78 1aj6A1 GLY 138 HA2 0.04 0.29 0.36 -0.51 4.01 4.19 1aj6A1 GLY 138 HA3 0.03 0.03 0.45 -0.51 4.01 4.02 1aj6A1 LYS 139 H 0.13 0.27 -0.32 -0.55 8.42 7.95 1aj6A1 LYS 139 HA 0.00 0.23 1.18 -0.75 4.32 4.98 1aj6A1 LYS 139 HB2 0.16 0.08 -0.03 -0.04 1.87 2.03 1aj6A1 LYS 139 HB3 -0.20 -0.02 0.02 -0.04 1.79 1.56 1aj6A1 LYS 139 HG2 -0.07 -0.05 0.05 -0.04 1.46 1.35 1aj6A1 LYS 139 HG3 -0.00 0.12 -0.11 -0.04 1.46 1.42 1aj6A1 LYS 139 HD2 0.07 0.23 -0.05 -0.04 1.69 1.89 1aj6A1 LYS 139 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 1aj6A1 LYS 139 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1aj6A1 LYS 139 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1aj6A1 ILE 140 H -0.09 0.45 0.30 -0.55 8.25 8.35 1aj6A1 ILE 140 HA 0.06 0.28 0.87 -0.75 4.18 4.64 1aj6A1 ILE 140 HB -0.03 -0.16 -0.01 -0.04 1.89 1.65 1aj6A1 ILE 140 HG12 0.02 0.06 -0.51 -0.04 1.49 1.02 1aj6A1 ILE 140 HG13 -0.00 -0.03 -0.70 -0.04 1.21 0.44 1aj6A1 ILE 140 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 1aj6A1 ILE 140 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 1aj6A1 HIS 141 H 0.15 0.54 0.32 -0.55 8.41 8.88 1aj6A1 HIS 141 HA 0.01 0.28 0.85 -0.75 4.63 5.01 1aj6A1 HIS 141 HB2 -0.01 -0.05 0.05 -0.04 3.26 3.21 1aj6A1 HIS 141 HB3 0.01 -0.01 -0.14 -0.04 3.20 3.03 1aj6A1 HIS 141 HD2 0.04 0.01 -0.21 -0.04 6.97 6.76 1aj6A1 HIS 141 HE1 0.14 0.09 -0.11 -0.04 7.75 7.82 1aj6A1 ARG 142 H 0.06 0.60 0.37 -0.55 8.46 8.93 1aj6A1 ARG 142 HA 0.06 0.45 1.12 -0.75 4.34 5.21 1aj6A1 ARG 142 HB2 0.03 -0.07 -0.20 -0.04 1.90 1.62 1aj6A1 ARG 142 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 1aj6A1 ARG 142 HG2 0.04 -0.05 0.11 -0.04 1.67 1.73 1aj6A1 ARG 142 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.60 1aj6A1 ARG 142 HD2 0.01 0.00 -0.14 -0.04 3.22 3.05 1aj6A1 ARG 142 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 1aj6A1 GLN 143 H 0.04 0.50 0.38 -0.55 8.47 8.84 1aj6A1 GLN 143 HA -0.08 0.16 0.56 -0.75 4.36 4.25 1aj6A1 GLN 143 HB2 -0.04 -0.03 -0.14 -0.04 2.15 1.91 1aj6A1 GLN 143 HB3 -0.03 -0.06 -0.03 -0.04 2.02 1.87 1aj6A1 GLN 143 HG2 -0.78 0.00 -0.16 -0.04 2.40 1.42 1aj6A1 GLN 143 HG3 -0.25 0.26 -0.02 -0.04 2.39 2.34 1aj6A1 GLN 143 HE21 -0.04 -0.12 0.04 -0.04 6.97 6.81 1aj6A1 GLN 143 HE22 -0.18 0.49 0.14 -0.04 7.69 8.10 1aj6A1 ILE 144 H -0.19 0.24 0.19 -0.55 8.25 7.94 1aj6A1 ILE 144 HA 0.03 0.25 1.07 -0.75 4.18 4.76 1aj6A1 ILE 144 HB -0.08 -0.03 0.14 -0.04 1.89 1.87 1aj6A1 ILE 144 HG12 -0.02 -0.11 -0.25 -0.04 1.49 1.06 1aj6A1 ILE 144 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.11 1aj6A1 ILE 144 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 1aj6A1 ILE 144 HD13 0.03 0.02 0.01 -0.04 0.88 0.89 1aj6A1 TYR 145 H 0.22 0.60 0.40 -0.55 8.29 8.96 1aj6A1 TYR 145 HA 0.01 0.26 0.96 -0.75 4.56 5.04 1aj6A1 TYR 145 HB2 0.04 -0.07 -0.12 -0.04 3.06 2.86 1aj6A1 TYR 145 HB3 0.02 0.00 -0.45 -0.04 2.98 2.51 1aj6A1 TYR 145 HD2 0.03 0.11 -0.31 -0.04 7.15 6.94 1aj6A1 TYR 145 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.67 1aj6A1 GLU 146 H 0.13 0.72 0.18 -0.55 8.60 9.08 1aj6A1 GLU 146 HA -0.00 0.22 0.91 -0.75 4.29 4.66 1aj6A1 GLU 146 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 1aj6A1 GLU 146 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1aj6A1 GLU 146 HG2 -0.07 0.17 0.19 -0.04 2.34 2.59 1aj6A1 GLU 146 HG3 -0.04 -0.05 -0.20 -0.04 2.34 2.01 1aj6A1 HIS 147 H -0.12 0.43 0.06 -0.55 8.41 8.23 1aj6A1 HIS 147 HA 0.05 0.25 0.38 -0.75 4.63 4.56 1aj6A1 HIS 147 HB2 0.03 0.13 -0.06 -0.04 3.26 3.32 1aj6A1 HIS 147 HB3 0.02 -0.01 0.33 -0.04 3.20 3.49 1aj6A1 HIS 147 HD2 0.03 0.08 -0.04 -0.04 6.97 7.00 1aj6A1 HIS 147 HE1 0.01 -0.04 0.04 -0.04 7.75 7.72 1aj6A1 GLY 148 H 0.08 0.08 -0.35 -0.55 8.43 7.70 1aj6A1 GLY 148 HA2 -0.01 -0.04 -0.01 -0.51 4.01 3.44 1aj6A1 GLY 148 HA3 0.03 0.10 0.31 -0.51 4.01 3.94 1aj6A1 VAL 149 H 0.13 0.46 -0.54 -0.55 8.24 7.74 1aj6A1 VAL 149 HA 0.12 0.22 0.80 -0.75 4.13 4.52 1aj6A1 VAL 149 HB 0.08 0.04 0.11 -0.04 2.12 2.31 1aj6A1 VAL 149 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1aj6A1 VAL 149 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 1aj6A1 PRO 150 HA -0.29 0.11 0.58 -0.51 4.44 4.33 1aj6A1 PRO 150 HB2 -0.10 0.02 -0.04 -0.04 2.28 2.12 1aj6A1 PRO 150 HB3 -0.16 -0.01 0.06 -0.04 2.02 1.87 1aj6A1 PRO 150 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 1aj6A1 PRO 150 HG3 0.09 0.02 0.06 -0.04 2.03 2.15 1aj6A1 PRO 150 HD2 0.09 0.08 0.25 -0.04 3.68 4.06 1aj6A1 PRO 150 HD3 0.24 0.27 0.20 -0.04 3.65 4.32 1aj6A1 GLN 151 H -0.17 0.67 0.47 -0.55 8.47 8.90 1aj6A1 GLN 151 HA -0.03 0.11 0.64 -0.75 4.36 4.32 1aj6A1 GLN 151 HB2 -0.08 -0.00 0.09 -0.04 2.15 2.12 1aj6A1 GLN 151 HB3 -0.05 -0.05 0.11 -0.04 2.02 2.00 1aj6A1 GLN 151 HG2 -0.03 0.04 -0.09 -0.04 2.40 2.28 1aj6A1 GLN 151 HG3 -0.04 -0.05 -0.10 -0.04 2.39 2.15 1aj6A1 GLN 151 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1aj6A1 GLN 151 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.58 1aj6A1 ALA 152 H -0.14 0.23 0.08 -0.55 8.40 8.03 1aj6A1 ALA 152 HA -0.05 0.08 0.37 -0.75 4.34 3.98 1aj6A1 ALA 152 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1aj6A1 PRO 153 HA -0.04 0.02 0.49 -0.51 4.44 4.41 1aj6A1 PRO 153 HB2 -0.00 0.11 0.01 -0.04 2.28 2.36 1aj6A1 PRO 153 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1aj6A1 PRO 153 HG2 -0.02 0.05 -0.11 -0.04 2.03 1.91 1aj6A1 PRO 153 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1aj6A1 PRO 153 HD2 -0.03 0.10 0.14 -0.04 3.68 3.85 1aj6A1 PRO 153 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1aj6A1 LEU 154 H -0.00 0.03 0.19 -0.55 8.37 8.04 1aj6A1 LEU 154 HA -0.00 0.25 0.64 -0.75 4.35 4.49 1aj6A1 LEU 154 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1aj6A1 LEU 154 HB3 0.05 -0.05 0.16 -0.04 1.64 1.76 1aj6A1 LEU 154 HG 0.13 0.06 -0.21 -0.04 1.64 1.57 1aj6A1 LEU 154 HD13 0.07 -0.01 -0.30 -0.04 0.93 0.65 1aj6A1 LEU 154 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1aj6A1 ALA 155 H 0.02 0.56 0.40 -0.55 8.40 8.84 1aj6A1 ALA 155 HA 0.03 0.14 0.94 -0.75 4.34 4.70 1aj6A1 ALA 155 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1aj6A1 VAL 156 H -0.06 0.12 0.20 -0.55 8.24 7.95 1aj6A1 VAL 156 HA -0.31 0.30 0.95 -0.75 4.13 4.32 1aj6A1 VAL 156 HB -0.24 0.04 0.22 -0.04 2.12 2.10 1aj6A1 VAL 156 HG13 -0.34 -0.01 0.06 -0.04 0.97 0.63 1aj6A1 VAL 156 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.84 1aj6A1 THR 157 H -0.10 0.48 0.29 -0.55 8.28 8.40 1aj6A1 THR 157 HA -0.04 0.24 1.02 -0.75 4.39 4.86 1aj6A1 THR 157 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1aj6A1 THR 157 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1aj6A1 GLY 158 H -0.07 0.23 0.25 -0.55 8.43 8.30 1aj6A1 GLY 158 HA2 -0.02 0.07 0.33 -0.51 4.01 3.87 1aj6A1 GLY 158 HA3 -0.02 0.10 0.50 -0.51 4.01 4.08 1aj6A1 GLU 159 H -0.01 0.17 0.19 -0.55 8.60 8.41 1aj6A1 GLU 159 HA -0.01 0.30 1.11 -0.75 4.29 4.94 1aj6A1 THR 160 H 0.02 0.58 -0.00 -0.55 8.28 8.33 1aj6A1 THR 160 HA 0.01 0.14 0.70 -0.75 4.39 4.49 1aj6A1 THR 160 HB 0.02 0.06 -0.41 -0.04 4.32 3.95 1aj6A1 THR 160 HG23 0.05 -0.00 -0.45 -0.04 1.22 0.78 1aj6A1 GLU 161 H 0.02 0.08 0.15 -0.55 8.60 8.30 1aj6A1 GLU 161 HA 0.02 0.18 0.85 -0.75 4.29 4.59 1aj6A1 GLU 161 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1aj6A1 GLU 161 HB3 0.02 0.03 0.05 -0.04 1.99 2.04 1aj6A1 GLU 161 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1aj6A1 GLU 161 HG3 0.02 0.07 -0.06 -0.04 2.34 2.32 1aj6A1 LYS 162 H 0.03 -0.09 0.04 -0.55 8.42 7.84 1aj6A1 LYS 162 HA 0.03 0.20 0.73 -0.75 4.32 4.53 1aj6A1 LYS 162 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.77 1aj6A1 LYS 162 HB3 0.02 0.14 0.06 -0.04 1.79 1.98 1aj6A1 THR 163 H 0.03 0.23 0.22 -0.55 8.28 8.21 1aj6A1 THR 163 HA 0.05 0.35 0.70 -0.75 4.39 4.73 1aj6A1 THR 163 HB 0.06 -0.14 -0.06 -0.04 4.32 4.14 1aj6A1 THR 163 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1aj6A1 GLY 164 H -0.02 0.45 0.22 -0.55 8.43 8.53 1aj6A1 GLY 164 HA2 0.01 -0.12 0.15 -0.51 4.01 3.53 1aj6A1 GLY 164 HA3 0.01 0.41 0.88 -0.51 4.01 4.79 1aj6A1 THR 165 H 0.00 0.11 0.24 -0.55 8.28 8.08 1aj6A1 THR 165 HA -0.03 0.26 1.05 -0.75 4.39 4.92 1aj6A1 THR 165 HB 0.00 -0.04 0.11 -0.04 4.32 4.36 1aj6A1 THR 165 HG23 0.00 0.02 -0.11 -0.04 1.22 1.08 1aj6A1 MET 166 H 0.01 0.65 0.40 -0.55 8.47 8.99 1aj6A1 MET 166 HA 0.02 0.27 1.05 -0.75 4.52 5.09 1aj6A1 MET 166 HB2 0.01 0.01 -0.00 -0.04 2.15 2.14 1aj6A1 MET 166 HB3 0.02 -0.05 0.21 -0.04 2.03 2.18 1aj6A1 MET 166 HG2 0.01 -0.02 -0.06 -0.04 2.63 2.53 1aj6A1 MET 166 HG3 0.02 -0.01 -0.07 -0.04 2.56 2.45 1aj6A1 MET 166 HE3 0.04 -0.02 -0.16 -0.04 2.10 1.92 1aj6A1 VAL 167 H 0.02 0.56 0.32 -0.55 8.24 8.59 1aj6A1 VAL 167 HA 0.06 0.29 1.08 -0.75 4.13 4.81 1aj6A1 VAL 167 HB 0.04 -0.02 0.18 -0.04 2.12 2.28 1aj6A1 VAL 167 HG13 0.09 -0.00 -0.22 -0.04 0.97 0.79 1aj6A1 VAL 167 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.85 1aj6A1 ARG 168 H 0.08 0.65 0.35 -0.55 8.46 9.00 1aj6A1 ARG 168 HA -0.13 0.35 1.15 -0.75 4.34 4.96 1aj6A1 ARG 168 HB2 -0.16 -0.06 -0.04 -0.04 1.90 1.60 1aj6A1 ARG 168 HB3 -0.09 -0.00 0.08 -0.04 1.80 1.75 1aj6A1 ARG 168 HG2 -1.22 0.00 -0.29 -0.04 1.67 0.12 1aj6A1 ARG 168 HG3 -0.74 0.04 -0.25 -0.04 1.67 0.68 1aj6A1 ARG 168 HD2 -0.48 -0.03 -0.12 -0.04 3.22 2.55 1aj6A1 ARG 168 HD3 -0.25 0.01 -0.11 -0.04 3.22 2.83 1aj6A1 PHE 169 H -0.44 0.54 0.37 -0.55 8.34 8.25 1aj6A1 PHE 169 HA 0.19 0.24 1.13 -0.75 4.62 5.42 1aj6A1 PHE 169 HB2 0.07 0.08 0.03 -0.04 3.15 3.28 1aj6A1 PHE 169 HB3 -0.01 -0.06 -0.14 -0.04 3.06 2.81 1aj6A1 PHE 169 HD2 -0.05 -0.01 -0.19 -0.04 7.28 6.99 1aj6A1 PHE 169 HE2 -0.09 0.00 -0.08 -0.04 7.38 7.17 1aj6A1 PHE 169 HZ -0.18 -0.05 -0.22 -0.04 7.32 6.82 1aj6A1 TRP 170 H 0.62 0.76 0.35 -0.55 7.97 9.15 1aj6A1 TRP 170 HA -0.04 0.22 0.98 -0.75 4.62 5.03 1aj6A1 TRP 170 HB2 0.01 -0.11 0.25 -0.04 3.23 3.34 1aj6A1 TRP 170 HB3 0.00 0.10 0.09 -0.04 3.23 3.38 1aj6A1 TRP 170 HD1 -0.02 0.16 -0.06 -0.04 7.22 7.26 1aj6A1 TRP 170 HE1 -0.05 -0.05 -0.11 -0.04 10.20 9.95 1aj6A1 TRP 170 HE3 0.03 0.29 -0.19 -0.04 7.59 7.68 1aj6A1 TRP 170 HZ2 -0.11 -0.03 -0.11 -0.04 7.44 7.15 1aj6A1 TRP 170 HZ3 0.00 0.02 -0.18 -0.04 7.13 6.93 1aj6A1 TRP 170 HH2 -0.07 -0.01 -0.12 -0.04 7.19 6.95 1aj6A1 PRO 171 HA 0.30 0.08 0.46 -0.51 4.44 4.78 1aj6A1 PRO 171 HB2 -0.06 0.09 0.03 -0.04 2.28 2.30 1aj6A1 PRO 171 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 1aj6A1 PRO 171 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 1aj6A1 PRO 171 HG3 -0.26 0.04 0.13 -0.04 2.03 1.90 1aj6A1 PRO 171 HD2 0.12 0.19 0.31 -0.04 3.68 4.26 1aj6A1 PRO 171 HD3 0.07 0.11 0.32 -0.04 3.65 4.11 1aj6A1 SER 172 H 0.31 0.75 0.54 -0.55 8.46 9.51 1aj6A1 SER 172 HA 0.14 0.04 0.72 -0.75 4.49 4.63 1aj6A1 SER 172 HB2 0.17 0.06 -0.10 -0.04 3.95 4.04 1aj6A1 SER 172 HB3 0.21 0.29 0.08 -0.04 3.93 4.47 1aj6A1 LEU 173 H 0.12 0.16 0.27 -0.55 8.37 8.38 1aj6A1 LEU 173 HA 0.13 0.24 0.61 -0.75 4.35 4.58 1aj6A1 LEU 173 HB2 0.08 -0.01 0.19 -0.04 1.64 1.86 1aj6A1 LEU 173 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 1aj6A1 LEU 173 HG 0.04 -0.04 0.07 -0.04 1.64 1.68 1aj6A1 LEU 173 HD13 0.06 0.04 0.08 -0.04 0.93 1.07 1aj6A1 LEU 173 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1aj6A1 GLU 174 H 0.11 0.01 -0.15 -0.55 8.60 8.02 1aj6A1 GLU 174 HA 0.03 0.14 0.58 -0.75 4.29 4.30 1aj6A1 GLU 174 HB2 0.06 0.00 0.00 -0.04 2.09 2.11 1aj6A1 GLU 174 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1aj6A1 GLU 174 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1aj6A1 GLU 174 HG3 0.05 -0.02 -0.07 -0.04 2.34 2.26 1aj6A1 THR 175 H 0.05 0.04 -0.40 -0.55 8.28 7.42 1aj6A1 THR 175 HA -0.13 0.21 0.87 -0.75 4.39 4.58 1aj6A1 THR 175 HB -0.22 0.06 0.16 -0.04 4.32 4.27 1aj6A1 THR 175 HG23 -0.88 -0.02 -0.15 -0.04 1.22 0.14 1aj6A1 PHE 176 H 0.15 0.42 0.11 -0.55 8.34 8.47 1aj6A1 PHE 176 HA 0.01 0.17 0.86 -0.75 4.62 4.90 1aj6A1 PHE 176 HB2 -0.02 0.03 0.11 -0.04 3.15 3.24 1aj6A1 PHE 176 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.02 1aj6A1 PHE 176 HD2 0.02 0.11 0.03 -0.04 7.28 7.40 1aj6A1 PHE 176 HE2 0.04 0.02 -0.17 -0.04 7.38 7.23 1aj6A1 PHE 176 HZ 0.01 0.02 -0.13 -0.04 7.32 7.18 1aj6A1 THR 177 H 0.08 0.48 0.33 -0.55 8.28 8.63 1aj6A1 THR 177 HA 0.06 0.22 0.92 -0.75 4.39 4.83 1aj6A1 THR 177 HB 0.03 -0.10 0.05 -0.04 4.32 4.25 1aj6A1 THR 177 HG23 0.02 0.04 -0.18 -0.04 1.22 1.06 1aj6A1 ASN 178 H 0.03 0.15 0.09 -0.55 8.53 8.25 1aj6A1 ASN 178 HA 0.02 -0.01 0.41 -0.75 4.76 4.43 1aj6A1 ASN 178 HB2 0.04 -0.10 -0.20 -0.04 2.88 2.57 1aj6A1 ASN 178 HB3 0.04 0.20 0.57 -0.04 2.79 3.57 1aj6A1 ASN 178 HD21 0.02 -0.06 0.00 -0.04 7.03 6.95 1aj6A1 ASN 178 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1aj6A1 VAL 179 H 0.05 0.47 0.12 -0.55 8.24 8.33 1aj6A1 VAL 179 HA 0.02 0.08 0.75 -0.75 4.13 4.22 1aj6A1 VAL 179 HB 0.06 -0.07 -0.08 -0.04 2.12 1.99 1aj6A1 VAL 179 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 1aj6A1 VAL 179 HG23 0.04 0.03 -0.09 -0.04 0.95 0.89 1aj6A1 THR 180 H -0.03 0.17 0.04 -0.55 8.28 7.90 1aj6A1 THR 180 HA -0.11 0.24 0.77 -0.75 4.39 4.53 1aj6A1 THR 180 HB -0.05 0.03 0.01 -0.04 4.32 4.26 1aj6A1 THR 180 HG23 0.03 0.04 -0.37 -0.04 1.22 0.88 1aj6A1 GLU 181 H -0.09 0.04 0.02 -0.55 8.60 8.02 1aj6A1 GLU 181 HA -0.30 0.25 0.98 -0.75 4.29 4.46 1aj6A1 GLU 181 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1aj6A1 GLU 181 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 1aj6A1 PHE 182 H -0.35 0.15 0.10 -0.55 8.34 7.69 1aj6A1 PHE 182 HA -0.17 0.06 0.35 -0.75 4.62 4.11 1aj6A1 PHE 182 HB2 -0.07 -0.04 0.01 -0.04 3.15 3.01 1aj6A1 PHE 182 HB3 -0.05 -0.05 -0.08 -0.04 3.06 2.84 1aj6A1 PHE 182 HD2 -0.33 -0.06 -0.07 -0.04 7.28 6.78 1aj6A1 PHE 182 HE2 -0.31 0.21 -0.12 -0.04 7.38 7.12 1aj6A1 PHE 182 HZ -0.39 0.04 0.03 -0.04 7.32 6.96 1aj6A1 GLU 183 H 0.77 0.18 0.11 -0.55 8.60 9.11 1aj6A1 GLU 183 HA 0.18 0.17 0.91 -0.75 4.29 4.79 1aj6A1 GLU 183 HB2 0.12 0.14 -0.02 -0.04 2.09 2.29 1aj6A1 GLU 183 HB3 0.19 0.08 0.10 -0.04 1.99 2.32 1aj6A1 GLU 183 HG2 -0.01 -0.19 0.02 -0.04 2.34 2.11 1aj6A1 GLU 183 HG3 0.09 -0.17 -0.20 -0.04 2.34 2.02 1aj6A1 TYR 184 H 0.24 0.26 0.10 -0.55 8.29 8.34 1aj6A1 TYR 184 HA 0.08 0.05 0.30 -0.75 4.56 4.23 1aj6A1 TYR 184 HB2 0.04 0.04 0.10 -0.04 3.06 3.20 1aj6A1 TYR 184 HB3 0.04 0.02 0.07 -0.04 2.98 3.07 1aj6A1 TYR 184 HD2 0.03 -0.01 -0.19 -0.04 7.15 6.94 1aj6A1 TYR 184 HE2 0.02 0.05 -0.23 -0.04 6.85 6.65 1aj6A1 GLU 185 H 0.19 0.12 -0.19 -0.55 8.60 8.17 1aj6A1 GLU 185 HA 0.15 0.07 0.35 -0.75 4.29 4.10 1aj6A1 GLU 185 HB2 0.07 -0.02 0.04 -0.04 2.09 2.15 1aj6A1 GLU 185 HB3 0.05 0.07 -0.06 -0.04 1.99 2.01 1aj6A1 GLU 185 HG2 0.14 0.01 0.01 -0.04 2.34 2.45 1aj6A1 GLU 185 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 1aj6A1 ILE 186 H 0.01 0.23 -0.23 -0.55 8.25 7.72 1aj6A1 ILE 186 HA -0.01 0.09 0.47 -0.75 4.18 3.98 1aj6A1 ILE 186 HB -0.33 0.08 0.13 -0.04 1.89 1.73 1aj6A1 ILE 186 HG12 -0.08 0.01 -0.02 -0.04 1.49 1.36 1aj6A1 ILE 186 HG13 -0.11 -0.08 0.03 -0.04 1.21 1.01 1aj6A1 ILE 186 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 1aj6A1 ILE 186 HD13 -0.29 0.02 -0.00 -0.04 0.88 0.57 1aj6A1 LEU 187 H 0.05 0.30 -0.14 -0.55 8.37 8.04 1aj6A1 LEU 187 HA 0.38 0.08 0.47 -0.75 4.35 4.53 1aj6A1 LEU 187 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 1aj6A1 LEU 187 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 1aj6A1 LEU 187 HG 0.03 0.01 -0.04 -0.04 1.64 1.61 1aj6A1 LEU 187 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 1aj6A1 LEU 187 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.68 1aj6A1 ALA 188 H -0.08 0.57 -0.03 -0.55 8.40 8.31 1aj6A1 ALA 188 HA 0.08 0.01 0.32 -0.75 4.34 3.98 1aj6A1 ALA 188 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1aj6A1 LYS 189 H -0.03 0.39 -0.31 -0.55 8.42 7.92 1aj6A1 LYS 189 HA -0.13 0.06 0.48 -0.75 4.32 3.97 1aj6A1 LYS 189 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1aj6A1 LYS 189 HB3 -0.04 0.12 0.14 -0.04 1.79 1.97 1aj6A1 LYS 189 HG2 -0.11 0.02 -0.37 -0.04 1.46 0.96 1aj6A1 LYS 189 HG3 -0.10 -0.03 -0.02 -0.04 1.46 1.28 1aj6A1 LYS 189 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1aj6A1 LYS 189 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 1aj6A1 LYS 189 HE2 -0.08 0.00 -0.05 -0.04 2.99 2.83 1aj6A1 LYS 189 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.85 1aj6A1 ARG 190 H -0.07 0.32 -0.20 -0.55 8.46 7.96 1aj6A1 ARG 190 HA -0.23 0.06 0.45 -0.75 4.34 3.86 1aj6A1 ARG 190 HB2 -0.33 0.04 0.10 -0.04 1.90 1.67 1aj6A1 ARG 190 HB3 -0.28 0.05 0.16 -0.04 1.80 1.68 1aj6A1 ARG 190 HG2 -1.80 -0.00 -0.03 -0.04 1.67 -0.21 1aj6A1 ARG 190 HG3 -0.66 -0.02 -0.16 -0.04 1.67 0.79 1aj6A1 ARG 190 HD2 -0.29 -0.05 0.06 -0.04 3.22 2.90 1aj6A1 ARG 190 HD3 -0.37 0.02 -0.01 -0.04 3.22 2.82 1aj6A1 LEU 191 H -0.07 0.77 0.05 -0.55 8.37 8.57 1aj6A1 LEU 191 HA -0.03 0.01 0.34 -0.75 4.35 3.92 1aj6A1 LEU 191 HB2 0.11 0.01 -0.00 -0.04 1.64 1.72 1aj6A1 LEU 191 HB3 0.25 -0.01 -0.07 -0.04 1.64 1.77 1aj6A1 LEU 191 HG 0.15 0.19 -0.01 -0.04 1.64 1.93 1aj6A1 LEU 191 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.87 1aj6A1 LEU 191 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 1aj6A1 ARG 192 H -0.60 0.40 -0.43 -0.55 8.46 7.29 1aj6A1 ARG 192 HA -0.97 -0.02 0.42 -0.75 4.34 3.02 1aj6A1 ARG 192 HB2 -1.12 -0.02 0.12 -0.04 1.90 0.84 1aj6A1 ARG 192 HB3 -0.44 0.19 0.20 -0.04 1.80 1.71 1aj6A1 ARG 192 HG2 -0.24 0.02 -0.24 -0.04 1.67 1.17 1aj6A1 ARG 192 HG3 -0.27 -0.06 0.02 -0.04 1.67 1.32 1aj6A1 ARG 192 HD2 -0.18 0.01 0.01 -0.04 3.22 3.02 1aj6A1 ARG 192 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.01 1aj6A1 GLU 193 H -0.24 0.43 -0.13 -0.55 8.60 8.11 1aj6A1 GLU 193 HA -0.14 -0.02 0.35 -0.75 4.29 3.73 1aj6A1 GLU 193 HB2 -0.18 0.13 0.20 -0.04 2.09 2.21 1aj6A1 GLU 193 HB3 -0.12 -0.04 -0.10 -0.04 1.99 1.68 1aj6A1 GLU 193 HG2 -0.16 -0.04 0.03 -0.04 2.34 2.12 1aj6A1 GLU 193 HG3 -0.18 0.03 0.07 -0.04 2.34 2.22 1aj6A1 LEU 194 H -0.12 0.60 -0.17 -0.55 8.37 8.12 1aj6A1 LEU 194 HA -0.02 0.02 0.46 -0.75 4.35 4.05 1aj6A1 LEU 194 HB2 -0.02 0.05 0.08 -0.04 1.64 1.70 1aj6A1 LEU 194 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1aj6A1 LEU 194 HG -0.13 0.18 -0.01 -0.04 1.64 1.64 1aj6A1 LEU 194 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.67 1aj6A1 LEU 194 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1aj6A1 SER 195 H -0.02 0.59 -0.12 -0.55 8.46 8.35 1aj6A1 SER 195 HA 0.05 0.12 0.40 -0.75 4.49 4.29 1aj6A1 SER 195 HB2 0.07 -0.01 -0.10 -0.04 3.95 3.87 1aj6A1 SER 195 HB3 0.11 -0.02 0.05 -0.04 3.93 4.03 1aj6A1 PHE 196 H 0.13 0.39 -0.26 -0.55 8.34 8.05 1aj6A1 PHE 196 HA -0.02 -0.00 0.31 -0.75 4.62 4.16 1aj6A1 PHE 196 HB2 -0.06 0.01 0.09 -0.04 3.15 3.15 1aj6A1 PHE 196 HB3 -0.06 0.11 0.13 -0.04 3.06 3.20 1aj6A1 PHE 196 HD2 -0.03 0.03 -0.16 -0.04 7.28 7.07 1aj6A1 PHE 196 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1aj6A1 PHE 196 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.23 1aj6A1 LEU 197 H 0.15 0.49 -0.18 -0.55 8.37 8.28 1aj6A1 LEU 197 HA 0.14 0.02 0.45 -0.75 4.35 4.20 1aj6A1 LEU 197 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1aj6A1 LEU 197 HB3 0.04 -0.06 0.10 -0.04 1.64 1.67 1aj6A1 LEU 197 HG 0.07 0.13 0.07 -0.04 1.64 1.87 1aj6A1 LEU 197 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1aj6A1 LEU 197 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.94 1aj6A1 ASN 198 H 0.03 0.35 -0.88 -0.55 8.53 7.48 1aj6A1 ASN 198 HA 0.00 0.10 0.79 -0.75 4.76 4.90 1aj6A1 ASN 198 HB2 0.03 0.11 0.14 -0.04 2.88 3.11 1aj6A1 ASN 198 HB3 0.02 -0.06 0.13 -0.04 2.79 2.83 1aj6A1 ASN 198 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1aj6A1 ASN 198 HD22 0.02 0.03 0.10 -0.04 7.74 7.85 1aj6A1 SER 199 H -0.05 0.14 -0.17 -0.55 8.46 7.84 1aj6A1 SER 199 HA -0.06 0.04 0.46 -0.75 4.49 4.17 1aj6A1 SER 199 HB2 -0.07 -0.04 0.01 -0.04 3.95 3.81 1aj6A1 SER 199 HB3 -0.12 0.06 0.14 -0.04 3.93 3.96 1aj6A1 GLY 200 H -0.01 0.08 0.16 -0.55 8.43 8.11 1aj6A1 GLY 200 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 1aj6A1 GLY 200 HA3 -0.00 0.19 0.77 -0.51 4.01 4.46 1aj6A1 VAL 201 H 0.02 0.60 -0.15 -0.55 8.24 8.17 1aj6A1 VAL 201 HA 0.05 0.11 0.68 -0.75 4.13 4.21 1aj6A1 VAL 201 HB 0.05 -0.09 -0.08 -0.04 2.12 1.96 1aj6A1 VAL 201 HG13 0.03 0.03 -0.06 -0.04 0.97 0.92 1aj6A1 VAL 201 HG23 0.04 0.17 0.07 -0.04 0.95 1.19 1aj6A1 SER 202 H 0.08 0.40 0.31 -0.55 8.46 8.71 1aj6A1 SER 202 HA 0.13 0.25 0.93 -0.75 4.49 5.05 1aj6A1 SER 202 HB2 0.22 -0.02 0.09 -0.04 3.95 4.21 1aj6A1 SER 202 HB3 0.13 0.19 0.32 -0.04 3.93 4.52 1aj6A1 ILE 203 H 0.16 0.56 0.30 -0.55 8.25 8.72 1aj6A1 ILE 203 HA 0.10 0.25 1.03 -0.75 4.18 4.80 1aj6A1 ILE 203 HB 0.25 -0.04 0.09 -0.04 1.89 2.15 1aj6A1 ILE 203 HG12 0.09 0.00 -0.25 -0.04 1.49 1.29 1aj6A1 ILE 203 HG13 0.11 0.13 -0.30 -0.04 1.21 1.12 1aj6A1 ILE 203 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 1aj6A1 ILE 203 HD13 0.09 0.01 -0.12 -0.04 0.88 0.83 1aj6A1 ARG 204 H 0.04 0.69 0.47 -0.55 8.46 9.10 1aj6A1 ARG 204 HA -0.08 0.28 1.20 -0.75 4.34 4.99 1aj6A1 ARG 204 HB2 -0.05 -0.02 0.16 -0.04 1.90 1.95 1aj6A1 ARG 204 HB3 -0.08 -0.00 0.02 -0.04 1.80 1.70 1aj6A1 ARG 204 HG2 -0.18 0.05 0.05 -0.04 1.67 1.55 1aj6A1 ARG 204 HG3 -0.11 -0.04 -0.21 -0.04 1.67 1.26 1aj6A1 ARG 204 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.95 1aj6A1 ARG 204 HD3 -0.20 -0.00 -0.07 -0.04 3.22 2.91 1aj6A1 LEU 205 H -0.15 0.57 0.40 -0.55 8.37 8.64 1aj6A1 LEU 205 HA -0.04 0.37 1.03 -0.75 4.35 4.96 1aj6A1 LEU 205 HB2 -0.07 -0.00 -0.04 -0.04 1.64 1.49 1aj6A1 LEU 205 HB3 -0.12 -0.08 0.06 -0.04 1.64 1.45 1aj6A1 LEU 205 HG -0.04 0.01 -0.08 -0.04 1.64 1.48 1aj6A1 LEU 205 HD13 -0.71 -0.03 -0.12 -0.04 0.93 0.04 1aj6A1 LEU 205 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 1aj6A1 ARG 206 H -0.03 0.63 0.48 -0.55 8.46 8.99 1aj6A1 ARG 206 HA 0.07 0.31 1.17 -0.75 4.34 5.13 1aj6A1 ARG 206 HB2 -0.07 -0.08 0.01 -0.04 1.90 1.71 1aj6A1 ARG 206 HB3 -0.03 0.06 0.01 -0.04 1.80 1.79 1aj6A1 ARG 206 HG2 -0.04 0.07 -0.28 -0.04 1.67 1.38 1aj6A1 ARG 206 HG3 -0.05 -0.01 -0.32 -0.04 1.67 1.25 1aj6A1 ARG 206 HD2 -0.06 -0.02 -0.16 -0.04 3.22 2.95 1aj6A1 ARG 206 HD3 -0.06 0.00 -0.11 -0.04 3.22 3.01 1aj6A1 ASP 207 H 0.05 0.90 0.28 -0.55 8.40 9.09 1aj6A1 ASP 207 HA 0.04 0.12 1.06 -0.75 4.63 5.09 1aj6A1 ASP 207 HB2 0.11 0.06 0.07 -0.04 2.71 2.91 1aj6A1 ASP 207 HB3 -0.10 -0.15 0.26 -0.04 2.70 2.66 1aj6A1 LYS 208 H -0.10 0.82 0.29 -0.55 8.42 8.88 1aj6A1 LYS 208 HA -0.07 0.09 0.47 -0.75 4.32 4.05 1aj6A1 LYS 208 HB2 -0.15 0.07 0.31 -0.04 1.87 2.06 1aj6A1 LYS 208 HB3 -0.06 -0.01 0.13 -0.04 1.79 1.81 1aj6A1 ARG 209 H -0.02 0.05 -0.28 -0.55 8.46 7.66 1aj6A1 ARG 209 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1aj6A1 ARG 209 HB2 0.00 -0.07 0.02 -0.04 1.90 1.82 1aj6A1 ARG 209 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 1aj6A1 ARG 209 HG2 0.02 0.09 0.06 -0.04 1.67 1.80 1aj6A1 ARG 209 HG3 0.01 -0.13 -0.12 -0.04 1.67 1.40 1aj6A1 ARG 209 HD2 0.04 0.06 0.01 -0.04 3.22 3.29 1aj6A1 ARG 209 HD3 0.05 0.04 -0.03 -0.04 3.22 3.24 1aj6A1 ASP 210 H -0.05 0.13 -0.33 -0.55 8.40 7.61 1aj6A1 ASP 210 HA -0.03 0.23 0.73 -0.75 4.63 4.80 1aj6A1 ASP 210 HB2 -0.06 0.03 0.13 -0.04 2.71 2.77 1aj6A1 ASP 210 HB3 -0.04 0.09 -0.22 -0.04 2.70 2.49 1aj6A1 GLY 211 H -0.05 0.45 0.21 -0.55 8.43 8.49 1aj6A1 GLY 211 HA2 -0.04 0.00 0.31 -0.51 4.01 3.77 1aj6A1 GLY 211 HA3 -0.04 0.14 0.58 -0.51 4.01 4.17 1aj6A1 LYS 212 H -0.12 -0.02 -0.15 -0.55 8.42 7.58 1aj6A1 LYS 212 HA -0.10 0.18 0.67 -0.75 4.32 4.32 1aj6A1 LYS 212 HB2 -0.25 0.06 0.03 -0.04 1.87 1.67 1aj6A1 LYS 212 HB3 -0.45 -0.14 0.11 -0.04 1.79 1.27 1aj6A1 LYS 212 HG2 -0.55 -0.03 -0.05 -0.04 1.46 0.78 1aj6A1 LYS 212 HG3 -0.54 -0.05 -0.28 -0.04 1.46 0.55 1aj6A1 LYS 212 HD2 -0.06 -0.08 0.19 -0.04 1.69 1.70 1aj6A1 LYS 212 HD3 -0.11 0.02 0.07 -0.04 1.68 1.63 1aj6A1 LYS 212 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1aj6A1 LYS 212 HE3 0.02 -0.09 -0.08 -0.04 2.99 2.80 1aj6A1 GLU 213 H -0.03 0.30 0.28 -0.55 8.60 8.61 1aj6A1 GLU 213 HA 0.08 0.30 1.06 -0.75 4.29 4.97 1aj6A1 GLU 213 HB2 -0.03 0.01 -0.09 -0.04 2.09 1.94 1aj6A1 GLU 213 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 1aj6A1 ASP 214 H -0.05 0.58 0.41 -0.55 8.40 8.79 1aj6A1 ASP 214 HA -0.12 0.17 0.85 -0.75 4.63 4.78 1aj6A1 ASP 214 HB2 -0.18 -0.06 0.02 -0.04 2.71 2.44 1aj6A1 ASP 214 HB3 -1.00 0.03 -0.08 -0.04 2.70 1.62 1aj6A1 HIS 215 H -0.25 0.26 0.12 -0.55 8.41 7.99 1aj6A1 HIS 215 HA -0.33 0.24 1.05 -0.75 4.63 4.84 1aj6A1 HIS 215 HB2 -0.10 -0.01 -0.10 -0.04 3.26 3.00 1aj6A1 HIS 215 HB3 -0.12 -0.01 0.13 -0.04 3.20 3.15 1aj6A1 HIS 215 HD2 -0.05 0.13 -0.19 -0.04 6.97 6.82 1aj6A1 HIS 215 HE1 0.17 0.00 -0.08 -0.04 7.75 7.80 1aj6A1 PHE 216 H -0.22 0.64 0.24 -0.55 8.34 8.45 1aj6A1 PHE 216 HA -0.30 0.08 0.80 -0.75 4.62 4.45 1aj6A1 PHE 216 HB2 -0.04 0.03 0.17 -0.04 3.15 3.27 1aj6A1 PHE 216 HB3 -0.06 0.06 0.08 -0.04 3.06 3.09 1aj6A1 PHE 216 HD2 -0.05 0.05 -0.15 -0.04 7.28 7.10 1aj6A1 PHE 216 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.18 1aj6A1 PHE 216 HZ -0.05 -0.08 -0.03 -0.04 7.32 7.13 1aj6A1 HIS 217 H -0.37 0.22 0.07 -0.55 8.41 7.79 1aj6A1 HIS 217 HA -0.05 0.38 0.74 -0.75 4.63 4.94 1aj6A1 HIS 217 HB2 -0.11 0.02 0.01 -0.04 3.26 3.15 1aj6A1 HIS 217 HB3 -0.33 0.03 -0.13 -0.04 3.20 2.73 1aj6A1 HIS 217 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.92 1aj6A1 HIS 217 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66