============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 16 0.900 98.775 -28.167 71.673 -99.200 -91.000 TYR 22 0.840 100.982 -25.797 83.065 -99.200 -91.000 HIS 31 0.900 90.930 -36.241 83.026 -99.200 -91.000 PHE 37 1.000 96.570 -43.579 93.657 -99.200 -91.000 PHE 49 1.000 88.818 -38.656 84.935 -99.200 -91.000 PHE 50 1.000 82.082 -30.219 83.343 -99.200 -91.000 PHE 54 1.000 81.954 -21.777 77.979 -99.200 -91.000 TYR 70 0.840 78.502 -36.390 90.402 -99.200 -91.000 PHE 80 1.000 87.697 -19.672 84.654 -99.200 -91.000 HIS 82 0.900 95.109 -18.128 90.898 -99.200 -91.000 HIS 102 0.900 95.750 -24.485 92.056 -99.200 -91.000 PHE 112 1.000 98.861 -12.821 86.813 -99.200 -91.000 TYR 117 0.840 89.040 -14.103 95.420 -99.200 -91.000 PHE 129 1.000 103.332 -32.108 96.150 -99.200 -91.000 TYR 134 0.840 94.648 -33.451 88.860 -99.200 -91.000 PHE 151 1.000 81.870 -36.994 113.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2yA1 MET 1 HA -0.01 0.02 0.21 -0.75 4.52 3.98 1j2yA1 MET 1 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 1j2yA1 MET 1 HB3 -0.00 0.14 0.33 -0.04 2.03 2.45 1j2yA1 MET 1 HG2 0.01 -0.08 -0.06 -0.04 2.63 2.45 1j2yA1 MET 1 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 1j2yA1 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1j2yA1 LYS 2 H -0.05 0.46 0.30 -0.55 8.42 8.58 1j2yA1 LYS 2 HA -0.02 0.46 0.76 -0.75 4.32 4.77 1j2yA1 LYS 2 HB2 -0.21 0.56 0.12 -0.04 1.87 2.30 1j2yA1 LYS 2 HB3 -0.00 -0.18 -0.12 -0.04 1.79 1.45 1j2yA1 LYS 2 HG2 -0.23 -0.14 -0.05 -0.04 1.46 1.00 1j2yA1 LYS 2 HG3 -0.07 0.08 0.00 -0.04 1.46 1.43 1j2yA1 LYS 2 HD2 -0.08 0.07 0.01 -0.04 1.69 1.65 1j2yA1 LYS 2 HD3 -0.17 -0.00 0.09 -0.04 1.68 1.55 1j2yA1 LYS 2 HE2 -0.12 -0.08 -0.02 -0.04 2.99 2.74 1j2yA1 LYS 2 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1j2yA1 ILE 3 H 0.01 0.43 0.31 -0.55 8.25 8.45 1j2yA1 ILE 3 HA 0.05 0.20 0.93 -0.75 4.18 4.61 1j2yA1 ILE 3 HB -0.02 -0.08 0.07 -0.04 1.89 1.83 1j2yA1 ILE 3 HG12 0.01 0.17 -0.21 -0.04 1.49 1.42 1j2yA1 ILE 3 HG13 0.02 -0.03 -0.12 -0.04 1.21 1.04 1j2yA1 ILE 3 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 1j2yA1 ILE 3 HD13 0.03 0.00 -0.21 -0.04 0.88 0.66 1j2yA1 LEU 4 H 0.00 0.55 0.31 -0.55 8.37 8.69 1j2yA1 LEU 4 HA -0.06 0.02 0.63 -0.75 4.35 4.19 1j2yA1 LEU 4 HB2 -0.43 0.06 0.10 -0.04 1.64 1.33 1j2yA1 LEU 4 HB3 -0.20 -0.05 0.03 -0.04 1.64 1.38 1j2yA1 LEU 4 HG -0.49 -0.01 -0.08 -0.04 1.64 1.01 1j2yA1 LEU 4 HD13 -0.58 -0.01 -0.16 -0.04 0.93 0.13 1j2yA1 LEU 4 HD23 -0.09 -0.04 -0.23 -0.04 0.89 0.49 1j2yA1 VAL 5 H -0.08 0.54 0.31 -0.55 8.24 8.45 1j2yA1 VAL 5 HA 0.07 0.29 1.07 -0.75 4.13 4.80 1j2yA1 VAL 5 HB -0.15 0.05 0.32 -0.04 2.12 2.30 1j2yA1 VAL 5 HG13 0.32 -0.04 -0.08 -0.04 0.97 1.14 1j2yA1 VAL 5 HG23 -0.11 0.02 -0.13 -0.04 0.95 0.69 1j2yA1 ILE 6 H 0.11 0.50 0.24 -0.55 8.25 8.54 1j2yA1 ILE 6 HA 0.26 0.39 1.17 -0.75 4.18 5.24 1j2yA1 ILE 6 HB 0.10 -0.06 0.06 -0.04 1.89 1.95 1j2yA1 ILE 6 HG12 0.14 0.02 -0.19 -0.04 1.49 1.42 1j2yA1 ILE 6 HG13 0.02 -0.03 -0.36 -0.04 1.21 0.81 1j2yA1 ILE 6 HG23 0.27 -0.02 -0.24 -0.04 0.93 0.90 1j2yA1 ILE 6 HD13 -0.05 0.01 -0.18 -0.04 0.88 0.62 1j2yA1 GLN 7 H 0.18 0.71 0.49 -0.55 8.47 9.30 1j2yA1 GLN 7 HA 0.15 0.06 0.96 -0.75 4.36 4.78 1j2yA1 GLN 7 HB2 0.08 -0.07 0.20 -0.04 2.15 2.32 1j2yA1 GLN 7 HB3 0.08 -0.03 0.10 -0.04 2.02 2.13 1j2yA1 GLN 7 HG2 0.30 0.08 -0.08 -0.04 2.40 2.66 1j2yA1 GLN 7 HG3 0.21 -0.02 -0.03 -0.04 2.39 2.51 1j2yA1 GLN 7 HE21 -0.05 -0.01 -0.11 -0.04 6.97 6.76 1j2yA1 GLN 7 HE22 0.51 0.04 -0.09 -0.04 7.69 8.11 1j2yA1 GLY 8 H 0.07 0.47 0.31 -0.55 8.43 8.74 1j2yA1 GLY 8 HA2 0.09 0.08 0.50 -0.51 4.01 4.17 1j2yA1 GLY 8 HA3 -0.01 -0.01 0.21 -0.51 4.01 3.69 1j2yA1 PRO 9 HA -0.10 0.08 0.39 -0.51 4.44 4.30 1j2yA1 PRO 9 HB2 -0.30 -0.09 0.21 -0.04 2.28 2.06 1j2yA1 PRO 9 HB3 -0.27 0.07 0.26 -0.04 2.02 2.03 1j2yA1 PRO 9 HG2 -1.59 -0.03 0.13 -0.04 2.03 0.50 1j2yA1 PRO 9 HG3 -0.81 0.10 0.11 -0.04 2.03 1.40 1j2yA1 PRO 9 HD2 -0.43 0.12 0.20 -0.04 3.68 3.52 1j2yA1 PRO 9 HD3 -0.30 0.17 0.21 -0.04 3.65 3.70 1j2yA1 ASN 10 H -0.14 0.14 0.14 -0.55 8.53 8.12 1j2yA1 ASN 10 HA -0.09 0.05 0.32 -0.75 4.76 4.29 1j2yA1 ASN 10 HB2 -0.11 0.01 0.07 -0.04 2.88 2.81 1j2yA1 ASN 10 HB3 -0.11 0.03 0.19 -0.04 2.79 2.86 1j2yA1 ASN 10 HD21 -0.08 0.07 0.09 -0.04 7.03 7.06 1j2yA1 ASN 10 HD22 -0.09 -0.04 0.09 -0.04 7.74 7.66 1j2yA1 LEU 11 H -0.07 0.92 -0.44 -0.55 8.37 8.23 1j2yA1 LEU 11 HA -0.10 0.03 0.44 -0.75 4.35 3.97 1j2yA1 LEU 11 HB2 -0.02 0.36 0.06 -0.04 1.64 2.01 1j2yA1 LEU 11 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.63 1j2yA1 LEU 11 HG -0.01 -0.12 -0.23 -0.04 1.64 1.23 1j2yA1 LEU 11 HD13 0.09 -0.02 0.07 -0.04 0.93 1.03 1j2yA1 LEU 11 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1j2yA1 ASN 12 H -0.08 0.21 -0.15 -0.55 8.53 7.97 1j2yA1 ASN 12 HA -0.10 0.07 0.59 -0.75 4.76 4.57 1j2yA1 ASN 12 HB2 -0.07 0.03 0.04 -0.04 2.88 2.84 1j2yA1 ASN 12 HB3 -0.07 0.05 0.04 -0.04 2.79 2.77 1j2yA1 ASN 12 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.83 1j2yA1 ASN 12 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.62 1j2yA1 MET 13 H -0.10 0.16 -0.32 -0.55 8.47 7.66 1j2yA1 MET 13 HA -0.10 0.19 0.53 -0.75 4.52 4.39 1j2yA1 MET 13 HB2 -0.12 0.09 0.09 -0.04 2.15 2.17 1j2yA1 MET 13 HB3 -0.13 -0.04 0.15 -0.04 2.03 1.96 1j2yA1 MET 13 HG2 -0.12 -0.09 -0.05 -0.04 2.63 2.33 1j2yA1 MET 13 HG3 -0.14 -0.00 0.01 -0.04 2.56 2.40 1j2yA1 MET 13 HE3 -0.31 0.00 -0.00 -0.04 2.10 1.75 1j2yA1 LEU 14 H -0.09 0.16 -0.80 -0.55 8.37 7.10 1j2yA1 LEU 14 HA -0.14 -0.07 0.46 -0.75 4.35 3.84 1j2yA1 LEU 14 HB2 -0.08 -0.18 0.19 -0.04 1.64 1.53 1j2yA1 LEU 14 HB3 -0.04 0.34 0.11 -0.04 1.64 2.01 1j2yA1 LEU 14 HG -0.13 0.00 0.10 -0.04 1.64 1.58 1j2yA1 LEU 14 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1j2yA1 LEU 14 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.74 1j2yA1 GLY 15 H -0.02 0.07 0.19 -0.55 8.43 8.12 1j2yA1 GLY 15 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 1j2yA1 GLY 15 HA3 0.01 0.18 0.81 -0.51 4.01 4.50 1j2yA1 HIS 16 H 0.14 0.54 0.03 -0.55 8.41 8.58 1j2yA1 HIS 16 HA -0.03 0.17 0.80 -0.75 4.63 4.82 1j2yA1 HIS 16 HB2 -0.06 0.07 0.09 -0.04 3.26 3.33 1j2yA1 HIS 16 HB3 -0.04 -0.05 0.09 -0.04 3.20 3.17 1j2yA1 HIS 16 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 1j2yA1 HIS 16 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.61 1j2yA1 ARG 17 H -0.01 -0.11 0.13 -0.55 8.46 7.91 1j2yA1 ARG 17 HA -0.01 0.10 0.50 -0.75 4.34 4.17 1j2yA1 ARG 17 HB2 -0.21 -0.07 0.07 -0.04 1.90 1.66 1j2yA1 ARG 17 HB3 -0.16 -0.05 0.09 -0.04 1.80 1.63 1j2yA1 ARG 17 HG2 -0.21 -0.01 0.02 -0.04 1.67 1.43 1j2yA1 ARG 17 HG3 -0.18 0.07 -0.06 -0.04 1.67 1.47 1j2yA1 ARG 17 HD2 -0.52 0.00 -0.10 -0.04 3.22 2.56 1j2yA1 ARG 17 HD3 -1.67 -0.03 -0.03 -0.04 3.22 1.45 1j2yA1 ASP 18 H 0.11 0.06 0.14 -0.55 8.40 8.16 1j2yA1 ASP 18 HA 0.06 0.21 0.41 -0.75 4.63 4.56 1j2yA1 ASP 18 HB2 0.17 -0.11 0.18 -0.04 2.71 2.91 1j2yA1 ASP 18 HB3 0.06 -0.05 0.08 -0.04 2.70 2.76 1j2yA1 PRO 19 HA 0.05 0.30 0.48 -0.51 4.44 4.76 1j2yA1 PRO 19 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1j2yA1 PRO 19 HB3 0.01 0.13 0.05 -0.04 2.02 2.17 1j2yA1 PRO 19 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1j2yA1 PRO 19 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 1j2yA1 PRO 19 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 1j2yA1 PRO 19 HD3 0.02 0.30 0.16 -0.04 3.65 4.09 1j2yA1 ARG 20 H 0.03 0.03 -0.40 -0.55 8.46 7.57 1j2yA1 ARG 20 HA -0.00 0.19 0.56 -0.75 4.34 4.34 1j2yA1 ARG 20 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 1j2yA1 ARG 20 HB3 -0.01 0.06 0.05 -0.04 1.80 1.86 1j2yA1 ARG 20 HG2 -0.00 0.06 -0.01 -0.04 1.67 1.68 1j2yA1 ARG 20 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.55 1j2yA1 ARG 20 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1j2yA1 ARG 20 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.21 1j2yA1 LEU 21 H 0.04 0.17 -0.29 -0.55 8.37 7.74 1j2yA1 LEU 21 HA -0.15 0.26 0.91 -0.75 4.35 4.62 1j2yA1 LEU 21 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 1j2yA1 LEU 21 HB3 -0.61 -0.02 -0.05 -0.04 1.64 0.92 1j2yA1 LEU 21 HG -0.01 -0.07 -0.10 -0.04 1.64 1.42 1j2yA1 LEU 21 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1j2yA1 LEU 21 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.73 1j2yA1 TYR 22 H 0.22 0.42 0.09 -0.55 8.29 8.48 1j2yA1 TYR 22 HA 0.01 0.16 0.71 -0.75 4.56 4.70 1j2yA1 TYR 22 HB2 0.01 0.08 -0.04 -0.04 3.06 3.08 1j2yA1 TYR 22 HB3 0.01 -0.02 0.09 -0.04 2.98 3.02 1j2yA1 TYR 22 HD2 0.02 0.07 -0.01 -0.04 7.15 7.18 1j2yA1 TYR 22 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.77 1j2yA1 GLY 23 H 0.06 0.07 -0.37 -0.55 8.43 7.64 1j2yA1 GLY 23 HA2 0.03 0.31 0.37 -0.51 4.01 4.21 1j2yA1 GLY 23 HA3 0.04 -0.02 0.30 -0.51 4.01 3.81 1j2yA1 MET 24 H 0.02 0.14 0.08 -0.55 8.47 8.16 1j2yA1 MET 24 HA 0.01 0.20 0.91 -0.75 4.52 4.88 1j2yA1 MET 24 HB2 -0.00 -0.02 0.25 -0.04 2.15 2.34 1j2yA1 MET 24 HB3 -0.01 0.03 0.11 -0.04 2.03 2.11 1j2yA1 MET 24 HG2 -0.01 0.04 -0.02 -0.04 2.63 2.60 1j2yA1 MET 24 HG3 0.01 -0.04 -0.39 -0.04 2.56 2.09 1j2yA1 MET 24 HE3 0.01 -0.01 0.06 -0.04 2.10 2.12 1j2yA1 VAL 25 H 0.01 0.38 -0.03 -0.55 8.24 8.05 1j2yA1 VAL 25 HA -0.01 0.12 0.70 -0.75 4.13 4.18 1j2yA1 VAL 25 HB 0.02 0.04 -0.07 -0.04 2.12 2.07 1j2yA1 VAL 25 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 1j2yA1 VAL 25 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.66 1j2yA1 THR 26 H -0.05 0.08 0.18 -0.55 8.28 7.95 1j2yA1 THR 26 HA -0.06 0.40 0.89 -0.75 4.39 4.88 1j2yA1 THR 26 HB -0.07 0.04 0.17 -0.04 4.32 4.42 1j2yA1 THR 26 HG23 -0.02 0.09 -0.03 -0.04 1.22 1.21 1j2yA1 LEU 27 H -0.13 0.36 0.23 -0.55 8.37 8.28 1j2yA1 LEU 27 HA -0.30 0.06 0.36 -0.75 4.35 3.72 1j2yA1 LEU 27 HB2 -0.17 0.15 0.32 -0.04 1.64 1.90 1j2yA1 LEU 27 HB3 -0.28 -0.00 0.02 -0.04 1.64 1.33 1j2yA1 LEU 27 HG -0.15 0.15 -0.05 -0.04 1.64 1.55 1j2yA1 LEU 27 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1j2yA1 LEU 27 HD23 -0.64 -0.02 0.08 -0.04 0.89 0.28 1j2yA1 ASP 28 H -0.18 -0.02 -0.66 -0.55 8.40 7.00 1j2yA1 ASP 28 HA -0.27 0.21 0.77 -0.75 4.63 4.59 1j2yA1 ASP 28 HB2 -0.09 -0.04 0.09 -0.04 2.71 2.63 1j2yA1 ASP 28 HB3 -0.08 0.07 -0.01 -0.04 2.70 2.64 1j2yA1 GLN 29 H -0.10 0.08 0.08 -0.55 8.47 7.98 1j2yA1 GLN 29 HA -0.05 0.10 0.41 -0.75 4.36 4.06 1j2yA1 GLN 29 HB2 -0.06 -0.00 0.18 -0.04 2.15 2.23 1j2yA1 GLN 29 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1j2yA1 GLN 29 HG2 -0.03 0.08 0.09 -0.04 2.40 2.50 1j2yA1 GLN 29 HG3 -0.05 -0.09 0.16 -0.04 2.39 2.37 1j2yA1 GLN 29 HE21 -0.02 0.09 0.05 -0.04 6.97 7.05 1j2yA1 GLN 29 HE22 -0.02 0.02 0.05 -0.04 7.69 7.70 1j2yA1 ILE 30 H -0.17 0.36 -0.39 -0.55 8.25 7.51 1j2yA1 ILE 30 HA -0.07 0.08 0.49 -0.75 4.18 3.92 1j2yA1 ILE 30 HB -0.11 -0.02 -0.02 -0.04 1.89 1.70 1j2yA1 ILE 30 HG12 -0.15 -0.00 0.06 -0.04 1.49 1.36 1j2yA1 ILE 30 HG13 -0.20 -0.03 -0.00 -0.04 1.21 0.93 1j2yA1 ILE 30 HG23 -0.32 0.11 -0.05 -0.04 0.93 0.63 1j2yA1 ILE 30 HD13 -0.72 0.01 -0.31 -0.04 0.88 -0.19 1j2yA1 HIS 31 H -0.24 0.19 -0.37 -0.55 8.41 7.45 1j2yA1 HIS 31 HA -0.40 0.07 0.46 -0.75 4.63 4.00 1j2yA1 HIS 31 HB2 -0.48 0.06 0.30 -0.04 3.26 3.10 1j2yA1 HIS 31 HB3 -1.25 -0.01 0.02 -0.04 3.20 1.92 1j2yA1 HIS 31 HD2 -0.37 -0.06 -0.09 -0.04 6.97 6.41 1j2yA1 HIS 31 HE1 -0.07 -0.08 -0.06 -0.04 7.75 7.50 1j2yA1 GLU 32 H -0.07 0.50 -0.14 -0.55 8.60 8.35 1j2yA1 GLU 32 HA 0.04 0.13 0.59 -0.75 4.29 4.30 1j2yA1 GLU 32 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1j2yA1 GLU 32 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1j2yA1 GLU 32 HG2 -0.04 0.04 0.20 -0.04 2.34 2.49 1j2yA1 GLU 32 HG3 -0.01 0.12 0.03 -0.04 2.34 2.44 1j2yA1 ILE 33 H 0.00 0.33 -0.31 -0.55 8.25 7.72 1j2yA1 ILE 33 HA 0.07 0.06 0.48 -0.75 4.18 4.03 1j2yA1 ILE 33 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1j2yA1 ILE 33 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 1j2yA1 ILE 33 HG13 0.04 0.01 -0.32 -0.04 1.21 0.89 1j2yA1 ILE 33 HG23 -0.01 0.01 0.10 -0.04 0.93 0.99 1j2yA1 ILE 33 HD13 0.11 -0.01 -0.01 -0.04 0.88 0.93 1j2yA1 MET 34 H 0.08 0.34 -0.41 -0.55 8.47 7.93 1j2yA1 MET 34 HA 0.13 0.03 0.39 -0.75 4.52 4.32 1j2yA1 MET 34 HB2 0.22 0.15 0.11 -0.04 2.15 2.59 1j2yA1 MET 34 HB3 0.24 0.03 -0.04 -0.04 2.03 2.22 1j2yA1 MET 34 HG2 0.11 -0.01 -0.14 -0.04 2.63 2.54 1j2yA1 MET 34 HG3 0.07 -0.01 -0.06 -0.04 2.56 2.52 1j2yA1 MET 34 HE3 0.10 0.04 -0.08 -0.04 2.10 2.12 1j2yA1 GLN 35 H 0.14 0.10 -0.76 -0.55 8.47 7.41 1j2yA1 GLN 35 HA 0.14 0.13 0.58 -0.75 4.36 4.47 1j2yA1 GLN 35 HB2 0.13 0.02 0.26 -0.04 2.15 2.52 1j2yA1 GLN 35 HB3 0.09 0.03 0.18 -0.04 2.02 2.28 1j2yA1 GLN 35 HG2 0.11 -0.03 0.05 -0.04 2.40 2.48 1j2yA1 GLN 35 HG3 0.09 -0.01 0.02 -0.04 2.39 2.44 1j2yA1 GLN 35 HE21 0.21 0.09 0.04 -0.04 6.97 7.26 1j2yA1 GLN 35 HE22 0.28 -0.05 0.01 -0.04 7.69 7.89 1j2yA1 THR 36 H 0.10 0.76 0.20 -0.55 8.28 8.79 1j2yA1 THR 36 HA 0.06 0.02 0.33 -0.75 4.39 4.04 1j2yA1 THR 36 HB 0.06 -0.02 0.14 -0.04 4.32 4.46 1j2yA1 THR 36 HG23 0.05 0.08 0.07 -0.04 1.22 1.38 1j2yA1 PHE 37 H 0.23 0.02 -1.51 -0.55 8.34 6.53 1j2yA1 PHE 37 HA 0.03 0.07 0.74 -0.75 4.62 4.71 1j2yA1 PHE 37 HB2 0.05 0.16 0.07 -0.04 3.15 3.39 1j2yA1 PHE 37 HB3 0.05 0.15 0.08 -0.04 3.06 3.31 1j2yA1 PHE 37 HD2 0.03 0.04 -0.05 -0.04 7.28 7.26 1j2yA1 PHE 37 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1j2yA1 PHE 37 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 1j2yA1 VAL 38 H 0.18 0.38 0.10 -0.55 8.24 8.35 1j2yA1 VAL 38 HA -0.05 0.14 0.60 -0.75 4.13 4.06 1j2yA1 VAL 38 HB 0.04 0.08 0.22 -0.04 2.12 2.42 1j2yA1 VAL 38 HG13 0.17 0.01 0.10 -0.04 0.97 1.21 1j2yA1 VAL 38 HG23 0.08 0.01 0.17 -0.04 0.95 1.18 1j2yA1 LYS 39 H 0.04 0.67 -0.04 -0.55 8.42 8.54 1j2yA1 LYS 39 HA 0.01 0.04 0.38 -0.75 4.32 3.99 1j2yA1 LYS 39 HB2 0.04 0.00 -0.11 -0.04 1.87 1.77 1j2yA1 LYS 39 HB3 0.03 -0.12 -0.01 -0.04 1.79 1.64 1j2yA1 LYS 39 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.27 1j2yA1 LYS 39 HG3 0.01 0.04 -0.15 -0.04 1.46 1.32 1j2yA1 LYS 39 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1j2yA1 LYS 39 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 1j2yA1 LYS 39 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1j2yA1 LYS 39 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 1j2yA1 GLN 40 H -0.03 0.14 -0.50 -0.55 8.47 7.53 1j2yA1 GLN 40 HA -0.03 -0.02 0.34 -0.75 4.36 3.90 1j2yA1 GLN 40 HB2 -0.02 0.17 0.18 -0.04 2.15 2.44 1j2yA1 GLN 40 HB3 -0.13 -0.03 0.20 -0.04 2.02 2.02 1j2yA1 GLN 40 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 1j2yA1 GLN 40 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1j2yA1 GLN 40 HE21 -0.05 -0.03 -0.08 -0.04 6.97 6.77 1j2yA1 GLN 40 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 1j2yA1 GLY 41 H -0.25 0.37 -0.03 -0.55 8.43 7.97 1j2yA1 GLY 41 HA2 -0.11 -0.03 0.45 -0.51 4.01 3.80 1j2yA1 GLY 41 HA3 -0.23 -0.02 0.29 -0.51 4.01 3.54 1j2yA1 ASN 42 H -0.06 0.11 0.20 -0.55 8.53 8.23 1j2yA1 ASN 42 HA -0.03 0.16 0.29 -0.75 4.76 4.43 1j2yA1 ASN 42 HB2 -0.03 -0.09 0.20 -0.04 2.88 2.93 1j2yA1 ASN 42 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1j2yA1 ASN 42 HD21 -0.02 -0.03 0.09 -0.04 7.03 7.02 1j2yA1 ASN 42 HD22 -0.03 -0.09 0.12 -0.04 7.74 7.70 1j2yA1 LEU 43 H -0.03 0.48 0.31 -0.55 8.37 8.59 1j2yA1 LEU 43 HA -0.01 0.06 0.82 -0.75 4.35 4.46 1j2yA1 LEU 43 HB2 -0.00 -0.02 0.24 -0.04 1.64 1.81 1j2yA1 LEU 43 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1j2yA1 LEU 43 HG -0.08 0.40 -0.37 -0.04 1.64 1.55 1j2yA1 LEU 43 HD13 -0.05 -0.05 -0.01 -0.04 0.93 0.78 1j2yA1 LEU 43 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1j2yA1 ASP 44 H -0.00 0.15 0.03 -0.55 8.40 8.03 1j2yA1 ASP 44 HA -0.00 0.06 0.35 -0.75 4.63 4.28 1j2yA1 ASP 44 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1j2yA1 ASP 44 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1j2yA1 VAL 45 H 0.01 0.88 0.40 -0.55 8.24 8.97 1j2yA1 VAL 45 HA 0.00 0.33 0.98 -0.75 4.13 4.68 1j2yA1 VAL 45 HB 0.02 -0.03 -0.06 -0.04 2.12 2.01 1j2yA1 VAL 45 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 1j2yA1 VAL 45 HG23 0.03 0.03 0.12 -0.04 0.95 1.09 1j2yA1 GLU 46 H -0.01 0.43 -0.00 -0.55 8.60 8.47 1j2yA1 GLU 46 HA -0.01 0.08 0.76 -0.75 4.29 4.37 1j2yA1 GLU 46 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 1j2yA1 GLU 46 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.88 1j2yA1 GLU 46 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1j2yA1 GLU 46 HG3 -0.01 0.00 -0.11 -0.04 2.34 2.18 1j2yA1 LEU 47 H -0.06 0.19 0.14 -0.55 8.37 8.09 1j2yA1 LEU 47 HA -0.10 0.09 1.13 -0.75 4.35 4.72 1j2yA1 LEU 47 HB2 -0.35 0.05 0.01 -0.04 1.64 1.32 1j2yA1 LEU 47 HB3 -0.09 -0.00 0.01 -0.04 1.64 1.52 1j2yA1 LEU 47 HG -0.03 0.06 0.10 -0.04 1.64 1.72 1j2yA1 LEU 47 HD13 -0.32 -0.03 -0.04 -0.04 0.93 0.50 1j2yA1 LEU 47 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1j2yA1 GLU 48 H -0.16 0.49 0.27 -0.55 8.60 8.66 1j2yA1 GLU 48 HA -0.20 0.13 0.86 -0.75 4.29 4.33 1j2yA1 GLU 48 HB2 0.03 0.04 -0.04 -0.04 2.09 2.07 1j2yA1 GLU 48 HB3 0.06 -0.05 0.03 -0.04 1.99 2.00 1j2yA1 GLU 48 HG2 0.06 0.07 -0.09 -0.04 2.34 2.34 1j2yA1 GLU 48 HG3 0.06 -0.00 0.03 -0.04 2.34 2.38 1j2yA1 PHE 49 H 0.02 0.17 0.21 -0.55 8.34 8.19 1j2yA1 PHE 49 HA -0.07 0.30 1.13 -0.75 4.62 5.23 1j2yA1 PHE 49 HB2 -0.10 -0.03 0.13 -0.04 3.15 3.11 1j2yA1 PHE 49 HB3 -0.29 -0.03 0.03 -0.04 3.06 2.73 1j2yA1 PHE 49 HD2 -0.41 -0.00 0.02 -0.04 7.28 6.85 1j2yA1 PHE 49 HE2 -0.13 -0.00 -0.04 -0.04 7.38 7.17 1j2yA1 PHE 49 HZ -0.06 0.07 -0.01 -0.04 7.32 7.29 1j2yA1 PHE 50 H 0.27 0.65 0.37 -0.55 8.34 9.09 1j2yA1 PHE 50 HA 0.09 0.08 0.78 -0.75 4.62 4.82 1j2yA1 PHE 50 HB2 0.03 0.07 -0.19 -0.04 3.15 3.01 1j2yA1 PHE 50 HB3 0.03 0.02 0.01 -0.04 3.06 3.07 1j2yA1 PHE 50 HD2 0.04 0.01 -0.10 -0.04 7.28 7.18 1j2yA1 PHE 50 HE2 0.03 -0.05 -0.21 -0.04 7.38 7.10 1j2yA1 PHE 50 HZ 0.00 -0.11 -0.13 -0.04 7.32 7.04 1j2yA1 GLN 51 H -0.47 0.24 0.18 -0.55 8.47 7.88 1j2yA1 GLN 51 HA -0.10 0.30 1.09 -0.75 4.36 4.90 1j2yA1 GLN 51 HB2 0.04 -0.01 -0.09 -0.04 2.15 2.05 1j2yA1 GLN 51 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.94 1j2yA1 GLN 51 HG2 -0.02 0.30 0.04 -0.04 2.40 2.68 1j2yA1 GLN 51 HG3 -0.03 -0.11 -0.06 -0.04 2.39 2.14 1j2yA1 GLN 51 HE21 -0.04 -0.17 -0.19 -0.04 6.97 6.52 1j2yA1 GLN 51 HE22 -0.05 0.35 0.11 -0.04 7.69 8.06 1j2yA1 THR 52 H -0.05 0.61 0.28 -0.55 8.28 8.57 1j2yA1 THR 52 HA -0.05 0.19 0.78 -0.75 4.39 4.56 1j2yA1 THR 52 HB 0.21 -0.23 0.17 -0.04 4.32 4.43 1j2yA1 THR 52 HG23 -0.41 0.02 -0.26 -0.04 1.22 0.53 1j2yA1 ASN 53 H 0.29 0.20 0.15 -0.55 8.53 8.62 1j2yA1 ASN 53 HA 0.04 0.08 0.73 -0.75 4.76 4.85 1j2yA1 ASN 53 HB2 0.06 0.04 0.06 -0.04 2.88 3.00 1j2yA1 ASN 53 HB3 -0.04 0.00 0.16 -0.04 2.79 2.88 1j2yA1 ASN 53 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.93 1j2yA1 ASN 53 HD22 0.05 0.04 -0.01 -0.04 7.74 7.77 1j2yA1 PHE 54 H 0.46 0.05 -0.15 -0.55 8.34 8.15 1j2yA1 PHE 54 HA 0.14 0.25 0.92 -0.75 4.62 5.19 1j2yA1 PHE 54 HB2 0.10 -0.02 0.11 -0.04 3.15 3.30 1j2yA1 PHE 54 HB3 0.05 -0.14 0.06 -0.04 3.06 2.99 1j2yA1 PHE 54 HD2 0.04 -0.15 0.02 -0.04 7.28 7.15 1j2yA1 PHE 54 HE2 0.02 0.05 -0.00 -0.04 7.38 7.41 1j2yA1 PHE 54 HZ 0.02 0.07 -0.00 -0.04 7.32 7.36 1j2yA1 GLU 55 H -0.09 0.24 0.19 -0.55 8.60 8.39 1j2yA1 GLU 55 HA -0.23 0.14 0.51 -0.75 4.29 3.96 1j2yA1 GLU 55 HB2 -1.08 0.05 0.13 -0.04 2.09 1.15 1j2yA1 GLU 55 HB3 -0.29 0.02 0.15 -0.04 1.99 1.83 1j2yA1 GLU 55 HG2 -0.15 0.03 -0.18 -0.04 2.34 1.99 1j2yA1 GLU 55 HG3 -0.29 -0.02 0.07 -0.04 2.34 2.06 1j2yA1 GLY 56 H 0.10 0.06 -0.05 -0.55 8.43 8.00 1j2yA1 GLY 56 HA2 0.03 0.13 0.33 -0.51 4.01 3.99 1j2yA1 GLY 56 HA3 0.09 0.12 0.25 -0.51 4.01 3.96 1j2yA1 GLU 57 H 0.22 0.02 -0.24 -0.55 8.60 8.05 1j2yA1 GLU 57 HA 0.09 0.12 0.38 -0.75 4.29 4.13 1j2yA1 GLU 57 HB2 0.21 -0.11 0.07 -0.04 2.09 2.21 1j2yA1 GLU 57 HB3 0.45 0.09 -0.08 -0.04 1.99 2.42 1j2yA1 GLU 57 HG2 0.08 0.09 0.02 -0.04 2.34 2.49 1j2yA1 GLU 57 HG3 -0.11 -0.04 -0.01 -0.04 2.34 2.14 1j2yA1 ILE 58 H 0.21 0.21 -0.48 -0.55 8.25 7.64 1j2yA1 ILE 58 HA 0.24 0.07 0.28 -0.75 4.18 4.01 1j2yA1 ILE 58 HB 0.15 0.11 0.11 -0.04 1.89 2.21 1j2yA1 ILE 58 HG12 0.31 -0.00 -0.09 -0.04 1.49 1.67 1j2yA1 ILE 58 HG13 0.30 0.16 0.02 -0.04 1.21 1.65 1j2yA1 ILE 58 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.81 1j2yA1 ILE 58 HD13 0.27 -0.01 -0.07 -0.04 0.88 1.03 1j2yA1 ILE 59 H 0.05 0.37 -0.13 -0.55 8.25 7.99 1j2yA1 ILE 59 HA -0.00 0.05 0.32 -0.75 4.18 3.79 1j2yA1 ILE 59 HB 0.00 0.02 0.11 -0.04 1.89 1.98 1j2yA1 ILE 59 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.39 1j2yA1 ILE 59 HG13 -0.00 0.03 -0.00 -0.04 1.21 1.20 1j2yA1 ILE 59 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.73 1j2yA1 ILE 59 HD13 -0.03 -0.06 -0.20 -0.04 0.88 0.54 1j2yA1 ASP 60 H 0.00 0.53 -0.18 -0.55 8.40 8.20 1j2yA1 ASP 60 HA -0.04 0.03 0.33 -0.75 4.63 4.20 1j2yA1 ASP 60 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 1j2yA1 ASP 60 HB3 -0.05 0.00 -0.04 -0.04 2.70 2.57 1j2yA1 LYS 61 H -0.14 0.61 -0.11 -0.55 8.42 8.23 1j2yA1 LYS 61 HA -0.30 -0.03 0.26 -0.75 4.32 3.49 1j2yA1 LYS 61 HB2 -0.67 0.09 0.09 -0.04 1.87 1.34 1j2yA1 LYS 61 HB3 -0.28 0.06 0.01 -0.04 1.79 1.53 1j2yA1 LYS 61 HG2 -1.04 -0.05 -0.11 -0.04 1.46 0.22 1j2yA1 LYS 61 HG3 -0.48 0.02 -0.15 -0.04 1.46 0.81 1j2yA1 LYS 61 HD2 -0.46 -0.01 -0.01 -0.04 1.69 1.16 1j2yA1 LYS 61 HD3 -1.33 -0.04 -0.04 -0.04 1.68 0.23 1j2yA1 LYS 61 HE2 -0.40 -0.01 -0.11 -0.04 2.99 2.43 1j2yA1 LYS 61 HE3 -0.27 0.02 -0.09 -0.04 2.99 2.61 1j2yA1 ILE 62 H -0.09 0.64 -0.24 -0.55 8.25 8.01 1j2yA1 ILE 62 HA -0.13 -0.03 0.26 -0.75 4.18 3.53 1j2yA1 ILE 62 HB -0.04 0.11 0.07 -0.04 1.89 1.99 1j2yA1 ILE 62 HG12 -0.02 0.49 -0.01 -0.04 1.49 1.91 1j2yA1 ILE 62 HG13 -0.01 -0.12 -0.13 -0.04 1.21 0.92 1j2yA1 ILE 62 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.57 1j2yA1 ILE 62 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.66 1j2yA1 GLN 63 H -0.06 0.60 -0.12 -0.55 8.47 8.34 1j2yA1 GLN 63 HA -0.04 0.03 0.37 -0.75 4.36 3.97 1j2yA1 GLN 63 HB2 -0.04 0.09 0.17 -0.04 2.15 2.32 1j2yA1 GLN 63 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.91 1j2yA1 GLN 63 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1j2yA1 GLN 63 HG3 -0.03 0.33 0.07 -0.04 2.39 2.72 1j2yA1 GLN 63 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.82 1j2yA1 GLN 63 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1j2yA1 GLU 64 H -0.09 0.51 -0.17 -0.55 8.60 8.31 1j2yA1 GLU 64 HA -0.00 0.02 0.43 -0.75 4.29 3.99 1j2yA1 GLU 64 HB2 -0.05 0.06 -0.03 -0.04 2.09 2.02 1j2yA1 GLU 64 HB3 0.01 -0.08 0.08 -0.04 1.99 1.97 1j2yA1 GLU 64 HG2 -0.05 -0.06 -0.07 -0.04 2.34 2.12 1j2yA1 GLU 64 HG3 -0.11 0.30 -0.12 -0.04 2.34 2.36 1j2yA1 SER 65 H -0.09 0.52 -0.53 -0.55 8.46 7.81 1j2yA1 SER 65 HA 0.13 -0.05 0.44 -0.75 4.49 4.25 1j2yA1 SER 65 HB2 -0.10 0.32 0.07 -0.04 3.95 4.20 1j2yA1 SER 65 HB3 -0.09 -0.05 -0.01 -0.04 3.93 3.73 1j2yA1 VAL 66 H 0.01 0.39 -0.43 -0.55 8.24 7.66 1j2yA1 VAL 66 HA 0.02 0.08 0.43 -0.75 4.13 3.91 1j2yA1 VAL 66 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1j2yA1 VAL 66 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.93 1j2yA1 VAL 66 HG23 0.00 0.08 -0.04 -0.04 0.95 0.95 1j2yA1 GLY 67 H 0.08 0.15 -0.74 -0.55 8.43 7.38 1j2yA1 GLY 67 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 1j2yA1 GLY 67 HA3 0.04 -0.12 0.38 -0.51 4.01 3.80 1j2yA1 SER 68 H -0.01 -0.22 0.18 -0.55 8.46 7.86 1j2yA1 SER 68 HA 0.01 0.25 0.46 -0.75 4.49 4.46 1j2yA1 SER 68 HB2 -0.03 -0.15 -0.08 -0.04 3.95 3.66 1j2yA1 SER 68 HB3 -0.02 -0.00 -0.02 -0.04 3.93 3.85 1j2yA1 ASP 69 H -0.10 -0.02 0.20 -0.55 8.40 7.93 1j2yA1 ASP 69 HA -0.14 0.09 0.42 -0.75 4.63 4.24 1j2yA1 ASP 69 HB2 -0.68 0.03 -0.01 -0.04 2.71 2.01 1j2yA1 ASP 69 HB3 -0.25 0.03 0.14 -0.04 2.70 2.57 1j2yA1 TYR 70 H -0.02 -0.07 -0.36 -0.55 8.29 7.29 1j2yA1 TYR 70 HA -0.03 0.29 0.89 -0.75 4.56 4.96 1j2yA1 TYR 70 HB2 -0.03 0.12 0.08 -0.04 3.06 3.19 1j2yA1 TYR 70 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.92 1j2yA1 TYR 70 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.99 1j2yA1 TYR 70 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 1j2yA1 GLU 71 H 0.10 0.62 0.34 -0.55 8.60 9.10 1j2yA1 GLU 71 HA 0.04 0.24 0.92 -0.75 4.29 4.74 1j2yA1 GLU 71 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 1j2yA1 GLU 71 HB3 0.02 -0.07 0.11 -0.04 1.99 2.01 1j2yA1 GLU 71 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1j2yA1 GLU 71 HG3 0.01 0.18 -0.25 -0.04 2.34 2.24 1j2yA1 GLY 72 H 0.06 0.17 0.22 -0.55 8.43 8.34 1j2yA1 GLY 72 HA2 0.01 0.20 0.47 -0.51 4.01 4.17 1j2yA1 GLY 72 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1j2yA1 ILE 73 H -0.01 0.74 0.33 -0.55 8.25 8.76 1j2yA1 ILE 73 HA -0.03 0.31 1.10 -0.75 4.18 4.81 1j2yA1 ILE 73 HB -0.03 -0.03 0.07 -0.04 1.89 1.87 1j2yA1 ILE 73 HG12 -0.12 0.02 -0.18 -0.04 1.49 1.15 1j2yA1 ILE 73 HG13 -0.05 -0.00 -0.44 -0.04 1.21 0.67 1j2yA1 ILE 73 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.59 1j2yA1 ILE 73 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 1j2yA1 ILE 74 H 0.02 0.66 0.32 -0.55 8.25 8.69 1j2yA1 ILE 74 HA 0.00 0.17 0.99 -0.75 4.18 4.59 1j2yA1 ILE 74 HB 0.11 -0.03 0.18 -0.04 1.89 2.11 1j2yA1 ILE 74 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 1j2yA1 ILE 74 HG13 0.03 0.01 -0.19 -0.04 1.21 1.02 1j2yA1 ILE 74 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1j2yA1 ILE 74 HD13 0.08 0.00 -0.14 -0.04 0.88 0.78 1j2yA1 ILE 75 H -0.02 0.79 0.35 -0.55 8.25 8.82 1j2yA1 ILE 75 HA 0.08 0.28 1.17 -0.75 4.18 4.95 1j2yA1 ILE 75 HB 0.03 0.01 -0.19 -0.04 1.89 1.70 1j2yA1 ILE 75 HG12 0.03 -0.13 -0.34 -0.04 1.49 1.01 1j2yA1 ILE 75 HG13 0.08 0.20 -0.04 -0.04 1.21 1.41 1j2yA1 ILE 75 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 1j2yA1 ILE 75 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.73 1j2yA1 ASN 76 H 0.08 0.70 0.27 -0.55 8.53 9.03 1j2yA1 ASN 76 HA -0.22 0.30 1.03 -0.75 4.76 5.13 1j2yA1 ASN 76 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 1j2yA1 ASN 76 HB3 0.13 -0.09 0.36 -0.04 2.79 3.15 1j2yA1 ASN 76 HD21 0.14 -0.20 0.10 -0.04 7.03 7.03 1j2yA1 ASN 76 HD22 0.17 0.05 -0.00 -0.04 7.74 7.91 1j2yA1 PRO 77 HA 0.10 0.11 0.47 -0.51 4.44 4.61 1j2yA1 PRO 77 HB2 0.13 -0.10 -0.06 -0.04 2.28 2.21 1j2yA1 PRO 77 HB3 0.10 0.09 -0.00 -0.04 2.02 2.17 1j2yA1 PRO 77 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 1j2yA1 PRO 77 HG3 0.04 0.07 -0.05 -0.04 2.03 2.06 1j2yA1 PRO 77 HD2 -0.16 0.19 0.10 -0.04 3.68 3.77 1j2yA1 PRO 77 HD3 -0.02 0.17 -0.23 -0.04 3.65 3.53 1j2yA1 GLY 78 H 0.01 0.12 -0.58 -0.55 8.43 7.43 1j2yA1 GLY 78 HA2 0.12 0.10 0.26 -0.51 4.01 3.98 1j2yA1 GLY 78 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.86 1j2yA1 ALA 79 H -0.08 0.12 0.19 -0.55 8.40 8.08 1j2yA1 ALA 79 HA 0.18 0.13 0.35 -0.75 4.34 4.25 1j2yA1 ALA 79 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1j2yA1 PHE 80 H -0.11 0.36 -0.33 -0.55 8.34 7.71 1j2yA1 PHE 80 HA 0.04 0.07 0.55 -0.75 4.62 4.53 1j2yA1 PHE 80 HB2 0.03 0.21 0.08 -0.04 3.15 3.43 1j2yA1 PHE 80 HB3 0.04 -0.10 0.14 -0.04 3.06 3.09 1j2yA1 PHE 80 HD2 0.04 0.05 -0.03 -0.04 7.28 7.30 1j2yA1 PHE 80 HE2 0.02 0.03 -0.31 -0.04 7.38 7.08 1j2yA1 PHE 80 HZ -0.04 0.21 -0.03 -0.04 7.32 7.42 1j2yA1 SER 81 H -0.05 0.70 -0.35 -0.55 8.46 8.20 1j2yA1 SER 81 HA 0.07 0.02 0.49 -0.75 4.49 4.32 1j2yA1 SER 81 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 1j2yA1 SER 81 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 1j2yA1 HIS 82 H -0.19 0.26 -0.35 -0.55 8.41 7.59 1j2yA1 HIS 82 HA -0.07 0.18 0.73 -0.75 4.63 4.72 1j2yA1 HIS 82 HB2 0.09 -0.01 0.06 -0.04 3.26 3.35 1j2yA1 HIS 82 HB3 -0.00 0.05 0.11 -0.04 3.20 3.31 1j2yA1 HIS 82 HD2 0.12 -0.01 0.12 -0.04 6.97 7.16 1j2yA1 HIS 82 HE1 -0.17 0.02 -0.11 -0.04 7.75 7.45 1j2yA1 THR 83 H 0.22 0.04 -0.18 -0.55 8.28 7.81 1j2yA1 THR 83 HA 0.37 0.31 1.07 -0.75 4.39 5.39 1j2yA1 THR 83 HB 0.13 -0.02 0.05 -0.04 4.32 4.44 1j2yA1 THR 83 HG23 0.14 0.02 -0.10 -0.04 1.22 1.24 1j2yA1 SER 84 H 0.20 0.58 0.20 -0.55 8.46 8.89 1j2yA1 SER 84 HA -0.01 0.08 0.64 -0.75 4.49 4.45 1j2yA1 SER 84 HB2 -0.03 0.01 0.21 -0.04 3.95 4.09 1j2yA1 SER 84 HB3 0.09 0.15 0.25 -0.04 3.93 4.38 1j2yA1 ILE 85 H -0.13 0.35 0.31 -0.55 8.25 8.22 1j2yA1 ILE 85 HA -0.24 0.16 0.53 -0.75 4.18 3.87 1j2yA1 ILE 85 HB -0.51 0.09 0.06 -0.04 1.89 1.48 1j2yA1 ILE 85 HG12 -0.15 0.05 -0.04 -0.04 1.49 1.31 1j2yA1 ILE 85 HG13 -0.12 -0.04 -0.42 -0.04 1.21 0.58 1j2yA1 ILE 85 HG23 -0.30 0.03 0.10 -0.04 0.93 0.73 1j2yA1 ILE 85 HD13 -0.12 0.01 -0.00 -0.04 0.88 0.73 1j2yA1 ALA 86 H -0.08 0.04 -0.08 -0.55 8.40 7.74 1j2yA1 ALA 86 HA -0.05 0.19 0.41 -0.75 4.34 4.13 1j2yA1 ALA 86 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1j2yA1 ILE 87 H -0.03 0.05 -0.24 -0.55 8.25 7.48 1j2yA1 ILE 87 HA -0.00 0.12 0.45 -0.75 4.18 3.99 1j2yA1 ILE 87 HB 0.04 0.07 0.02 -0.04 1.89 1.98 1j2yA1 ILE 87 HG12 0.02 0.06 -0.01 -0.04 1.49 1.51 1j2yA1 ILE 87 HG13 -0.04 -0.12 0.02 -0.04 1.21 1.03 1j2yA1 ILE 87 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 1j2yA1 ILE 87 HD13 0.09 -0.00 0.01 -0.04 0.88 0.94 1j2yA1 ALA 88 H 0.00 0.19 -0.45 -0.55 8.40 7.59 1j2yA1 ALA 88 HA 0.03 0.06 0.34 -0.75 4.34 4.02 1j2yA1 ALA 88 HB3 0.02 0.05 -0.11 -0.04 1.41 1.33 1j2yA1 ASP 89 H -0.03 0.32 -0.32 -0.55 8.40 7.83 1j2yA1 ASP 89 HA -0.02 0.11 0.40 -0.75 4.63 4.37 1j2yA1 ASP 89 HB2 -0.03 0.01 0.16 -0.04 2.71 2.81 1j2yA1 ASP 89 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 1j2yA1 ALA 90 H -0.01 0.36 -0.22 -0.55 8.40 7.97 1j2yA1 ALA 90 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1j2yA1 ALA 90 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1j2yA1 ILE 91 H -0.00 0.41 -0.35 -0.55 8.25 7.76 1j2yA1 ILE 91 HA -0.01 -0.00 0.33 -0.75 4.18 3.75 1j2yA1 ILE 91 HB 0.01 0.13 0.07 -0.04 1.89 2.06 1j2yA1 ILE 91 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 1j2yA1 ILE 91 HG13 0.01 0.17 0.01 -0.04 1.21 1.36 1j2yA1 ILE 91 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1j2yA1 ILE 91 HD13 0.03 -0.06 -0.11 -0.04 0.88 0.69 1j2yA1 MET 92 H -0.00 0.24 -0.58 -0.55 8.47 7.57 1j2yA1 MET 92 HA -0.00 0.20 0.71 -0.75 4.52 4.67 1j2yA1 MET 92 HB2 -0.01 0.06 0.15 -0.04 2.15 2.30 1j2yA1 MET 92 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.98 1j2yA1 MET 92 HG2 0.00 0.07 0.00 -0.04 2.63 2.67 1j2yA1 MET 92 HG3 0.00 0.27 0.05 -0.04 2.56 2.84 1j2yA1 MET 92 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1j2yA1 LEU 93 H -0.01 0.25 -0.01 -0.55 8.37 8.06 1j2yA1 LEU 93 HA -0.01 0.04 0.43 -0.75 4.35 4.06 1j2yA1 LEU 93 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1j2yA1 LEU 93 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.57 1j2yA1 LEU 93 HG -0.01 0.28 0.03 -0.04 1.64 1.89 1j2yA1 LEU 93 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.78 1j2yA1 LEU 93 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1j2yA1 ALA 94 H -0.01 0.28 -0.26 -0.55 8.40 7.86 1j2yA1 ALA 94 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1j2yA1 ALA 94 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.31 1j2yA1 GLY 95 H -0.00 0.11 0.04 -0.55 8.43 8.03 1j2yA1 GLY 95 HA2 -0.01 0.23 0.74 -0.51 4.01 4.47 1j2yA1 GLY 95 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1j2yA1 LYS 96 H -0.01 0.34 -0.56 -0.55 8.42 7.63 1j2yA1 LYS 96 HA -0.00 0.19 0.67 -0.75 4.32 4.43 1j2yA1 LYS 96 HB2 0.00 -0.10 -0.38 -0.04 1.87 1.36 1j2yA1 LYS 96 HB3 -0.00 -0.06 -0.31 -0.04 1.79 1.38 1j2yA1 LYS 96 HG2 0.03 -0.12 -0.40 -0.04 1.46 0.93 1j2yA1 LYS 96 HG3 0.01 0.20 -0.12 -0.04 1.46 1.51 1j2yA1 LYS 96 HD2 0.01 0.37 0.23 -0.04 1.69 2.25 1j2yA1 LYS 96 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1j2yA1 LYS 96 HE2 0.01 -0.05 0.08 -0.04 2.99 2.99 1j2yA1 LYS 96 HE3 0.02 -0.00 0.15 -0.04 2.99 3.12 1j2yA1 PRO 97 HA -0.01 0.07 0.59 -0.51 4.44 4.57 1j2yA1 PRO 97 HB2 -0.00 -0.04 0.15 -0.04 2.28 2.35 1j2yA1 PRO 97 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 1j2yA1 PRO 97 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1j2yA1 PRO 97 HG3 -0.02 0.05 0.01 -0.04 2.03 2.04 1j2yA1 PRO 97 HD2 0.00 0.30 0.27 -0.04 3.68 4.21 1j2yA1 PRO 97 HD3 -0.01 0.17 0.17 -0.04 3.65 3.95 1j2yA1 VAL 98 H -0.01 0.20 0.30 -0.55 8.24 8.18 1j2yA1 VAL 98 HA -0.01 0.30 1.09 -0.75 4.13 4.76 1j2yA1 VAL 98 HB -0.00 -0.01 0.17 -0.04 2.12 2.24 1j2yA1 VAL 98 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.73 1j2yA1 VAL 98 HG23 -0.01 0.07 -0.14 -0.04 0.95 0.83 1j2yA1 ILE 99 H -0.01 0.70 0.42 -0.55 8.25 8.82 1j2yA1 ILE 99 HA -0.01 0.18 1.14 -0.75 4.18 4.73 1j2yA1 ILE 99 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1j2yA1 ILE 99 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.35 1j2yA1 ILE 99 HG13 -0.01 -0.02 -0.31 -0.04 1.21 0.83 1j2yA1 ILE 99 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1j2yA1 ILE 99 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1j2yA1 GLU 100 H -0.02 0.60 0.35 -0.55 8.60 8.99 1j2yA1 GLU 100 HA -0.09 0.32 0.99 -0.75 4.29 4.76 1j2yA1 GLU 100 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1j2yA1 GLU 100 HB3 0.01 0.06 0.26 -0.04 1.99 2.28 1j2yA1 GLU 100 HG2 -0.10 -0.04 -0.22 -0.04 2.34 1.94 1j2yA1 GLU 100 HG3 -0.26 0.08 0.07 -0.04 2.34 2.19 1j2yA1 VAL 101 H -0.24 0.83 0.50 -0.55 8.24 8.78 1j2yA1 VAL 101 HA -0.17 0.30 1.16 -0.75 4.13 4.67 1j2yA1 VAL 101 HB -0.52 -0.02 -0.09 -0.04 2.12 1.44 1j2yA1 VAL 101 HG13 -0.81 -0.04 -0.35 -0.04 0.97 -0.27 1j2yA1 VAL 101 HG23 -0.26 0.01 -0.30 -0.04 0.95 0.35 1j2yA1 HIS 102 H -0.01 0.71 0.31 -0.55 8.41 8.88 1j2yA1 HIS 102 HA 0.02 -0.00 0.91 -0.75 4.63 4.80 1j2yA1 HIS 102 HB2 -0.00 0.06 0.25 -0.04 3.26 3.53 1j2yA1 HIS 102 HB3 0.01 -0.01 0.03 -0.04 3.20 3.20 1j2yA1 HIS 102 HD2 0.01 0.09 -0.19 -0.04 6.97 6.84 1j2yA1 HIS 102 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.58 1j2yA1 LEU 103 H 0.14 0.07 0.07 -0.55 8.37 8.11 1j2yA1 LEU 103 HA 0.10 0.26 0.29 -0.75 4.35 4.24 1j2yA1 LEU 103 HB2 0.13 -0.12 0.06 -0.04 1.64 1.67 1j2yA1 LEU 103 HB3 0.09 0.05 -0.11 -0.04 1.64 1.63 1j2yA1 LEU 103 HG 0.25 -0.04 0.00 -0.04 1.64 1.82 1j2yA1 LEU 103 HD13 0.32 0.00 -0.04 -0.04 0.93 1.17 1j2yA1 LEU 103 HD23 0.28 0.02 -0.21 -0.04 0.89 0.94 1j2yA1 THR 104 H 0.00 -0.04 -0.13 -0.55 8.28 7.56 1j2yA1 THR 104 HA -0.13 0.29 0.60 -0.75 4.39 4.40 1j2yA1 THR 104 HB -0.16 0.04 -0.02 -0.04 4.32 4.14 1j2yA1 THR 104 HG23 -0.48 0.02 -0.11 -0.04 1.22 0.62 1j2yA1 ASN 105 H -0.12 0.25 0.06 -0.55 8.53 8.16 1j2yA1 ASN 105 HA -0.10 0.13 0.53 -0.75 4.76 4.56 1j2yA1 ASN 105 HB2 -0.15 0.10 0.03 -0.04 2.88 2.81 1j2yA1 ASN 105 HB3 -0.12 0.03 0.18 -0.04 2.79 2.84 1j2yA1 ASN 105 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.90 1j2yA1 ASN 105 HD22 -0.13 0.06 -0.01 -0.04 7.74 7.62 1j2yA1 ILE 106 H -0.12 0.27 -0.02 -0.55 8.25 7.83 1j2yA1 ILE 106 HA -0.13 0.02 0.21 -0.75 4.18 3.52 1j2yA1 ILE 106 HB -0.15 0.55 0.01 -0.04 1.89 2.26 1j2yA1 ILE 106 HG12 -0.22 -0.09 -0.03 -0.04 1.49 1.12 1j2yA1 ILE 106 HG13 -0.12 0.02 -0.21 -0.04 1.21 0.86 1j2yA1 ILE 106 HG23 -0.22 -0.04 -0.10 -0.04 0.93 0.52 1j2yA1 ILE 106 HD13 -0.16 0.04 -0.18 -0.04 0.88 0.53 1j2yA1 GLN 107 H -0.10 -0.01 -0.55 -0.55 8.47 7.27 1j2yA1 GLN 107 HA -0.09 0.16 0.54 -0.75 4.36 4.22 1j2yA1 GLN 107 HB2 -0.08 -0.05 -0.03 -0.04 2.15 1.96 1j2yA1 GLN 107 HB3 -0.07 0.04 -0.00 -0.04 2.02 1.94 1j2yA1 GLN 107 HG2 -0.06 -0.05 -0.07 -0.04 2.40 2.17 1j2yA1 GLN 107 HG3 -0.05 0.02 -0.03 -0.04 2.39 2.29 1j2yA1 GLN 107 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.85 1j2yA1 GLN 107 HE22 -0.05 0.06 -0.06 -0.04 7.69 7.60 1j2yA1 ALA 108 H -0.11 0.29 -0.32 -0.55 8.40 7.72 1j2yA1 ALA 108 HA -0.09 0.24 0.80 -0.75 4.34 4.54 1j2yA1 ALA 108 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.37 1j2yA1 ARG 109 H -0.14 0.28 -0.51 -0.55 8.46 7.54 1j2yA1 ARG 109 HA -0.13 0.17 0.71 -0.75 4.34 4.34 1j2yA1 ARG 109 HB2 -0.17 0.07 -0.09 -0.04 1.90 1.67 1j2yA1 ARG 109 HB3 -0.16 -0.22 0.13 -0.04 1.80 1.51 1j2yA1 ARG 109 HG2 -0.10 0.06 -0.07 -0.04 1.67 1.51 1j2yA1 ARG 109 HG3 -0.12 0.04 -0.70 -0.04 1.67 0.85 1j2yA1 ARG 109 HD2 -0.12 -0.06 -0.18 -0.04 3.22 2.83 1j2yA1 ARG 109 HD3 -0.10 -0.01 -0.25 -0.04 3.22 2.82 1j2yA1 GLU 110 H -0.28 0.07 0.07 -0.55 8.60 7.90 1j2yA1 GLU 110 HA -0.31 0.09 0.40 -0.75 4.29 3.72 1j2yA1 GLU 110 HB2 -1.45 -0.03 0.00 -0.04 2.09 0.57 1j2yA1 GLU 110 HB3 -0.95 0.00 0.09 -0.04 1.99 1.09 1j2yA1 GLU 110 HG2 -0.21 0.05 0.04 -0.04 2.34 2.18 1j2yA1 GLU 110 HG3 -0.23 0.03 0.08 -0.04 2.34 2.18 1j2yA1 GLU 111 H -0.26 0.15 0.19 -0.55 8.60 8.13 1j2yA1 GLU 111 HA -0.17 0.17 0.40 -0.75 4.29 3.94 1j2yA1 GLU 111 HB2 -0.09 0.03 0.18 -0.04 2.09 2.17 1j2yA1 GLU 111 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 1j2yA1 GLU 111 HG2 -0.03 0.02 0.03 -0.04 2.34 2.31 1j2yA1 GLU 111 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.28 1j2yA1 PHE 112 H -0.65 0.02 -0.37 -0.55 8.34 6.79 1j2yA1 PHE 112 HA -0.10 0.18 0.58 -0.75 4.62 4.52 1j2yA1 PHE 112 HB2 -0.05 0.04 0.17 -0.04 3.15 3.26 1j2yA1 PHE 112 HB3 -0.04 0.01 0.06 -0.04 3.06 3.05 1j2yA1 PHE 112 HD2 -0.06 0.03 -0.12 -0.04 7.28 7.08 1j2yA1 PHE 112 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 1j2yA1 PHE 112 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1j2yA1 ARG 113 H -0.36 0.52 -0.50 -0.55 8.46 7.57 1j2yA1 ARG 113 HA -1.25 0.17 0.90 -0.75 4.34 3.41 1j2yA1 ARG 113 HB2 -0.34 0.15 -0.07 -0.04 1.90 1.60 1j2yA1 ARG 113 HB3 -0.31 -0.06 0.02 -0.04 1.80 1.41 1j2yA1 ARG 113 HG2 -0.21 0.03 -0.07 -0.04 1.67 1.39 1j2yA1 ARG 113 HG3 -0.25 -0.08 -0.19 -0.04 1.67 1.11 1j2yA1 ARG 113 HD2 -0.11 0.02 -0.09 -0.04 3.22 3.00 1j2yA1 ARG 113 HD3 0.06 -0.05 -0.08 -0.04 3.22 3.11 1j2yA1 LYS 114 H -0.21 0.22 -0.02 -0.55 8.42 7.85 1j2yA1 LYS 114 HA -0.13 0.20 0.32 -0.75 4.32 3.95 1j2yA1 LYS 114 HB2 -0.10 0.03 0.15 -0.04 1.87 1.92 1j2yA1 LYS 114 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.62 1j2yA1 LYS 114 HG2 -0.12 0.08 0.08 -0.04 1.46 1.47 1j2yA1 LYS 114 HG3 -0.14 -0.02 0.08 -0.04 1.46 1.34 1j2yA1 LYS 114 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.60 1j2yA1 LYS 114 HD3 -0.07 -0.02 0.05 -0.04 1.68 1.59 1j2yA1 LYS 114 HE2 -0.09 -0.09 0.04 -0.04 2.99 2.80 1j2yA1 LYS 114 HE3 -0.06 -0.05 0.03 -0.04 2.99 2.87 1j2yA1 ASN 115 H -0.09 0.07 -0.19 -0.55 8.53 7.78 1j2yA1 ASN 115 HA -0.03 0.14 0.64 -0.75 4.76 4.76 1j2yA1 ASN 115 HB2 -0.09 0.03 -0.02 -0.04 2.88 2.77 1j2yA1 ASN 115 HB3 -0.09 -0.02 0.04 -0.04 2.79 2.68 1j2yA1 ASN 115 HD21 -0.76 -0.02 -0.20 -0.04 7.03 6.01 1j2yA1 ASN 115 HD22 -0.17 0.03 -0.12 -0.04 7.74 7.43 1j2yA1 SER 116 H -0.00 0.25 0.02 -0.55 8.46 8.17 1j2yA1 SER 116 HA 0.05 0.29 0.75 -0.75 4.49 4.83 1j2yA1 SER 116 HB2 0.07 0.12 -0.20 -0.04 3.95 3.89 1j2yA1 SER 116 HB3 0.07 0.06 0.05 -0.04 3.93 4.06 1j2yA1 TYR 117 H 0.07 0.60 0.19 -0.55 8.29 8.60 1j2yA1 TYR 117 HA 0.04 0.12 0.39 -0.75 4.56 4.36 1j2yA1 TYR 117 HB2 0.04 -0.03 -0.13 -0.04 3.06 2.89 1j2yA1 TYR 117 HB3 0.03 0.00 -0.16 -0.04 2.98 2.81 1j2yA1 TYR 117 HD2 0.04 -0.10 -0.47 -0.04 7.15 6.59 1j2yA1 TYR 117 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 1j2yA1 THR 118 H 0.16 0.20 0.03 -0.55 8.28 8.13 1j2yA1 THR 118 HA 0.08 0.12 0.37 -0.75 4.39 4.21 1j2yA1 THR 118 HB 0.06 0.07 -0.08 -0.04 4.32 4.33 1j2yA1 THR 118 HG23 0.10 -0.01 -0.06 -0.04 1.22 1.20 1j2yA1 GLY 119 H 0.10 0.02 -0.24 -0.55 8.43 7.76 1j2yA1 GLY 119 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 1j2yA1 GLY 119 HA3 0.09 0.02 0.19 -0.51 4.01 3.81 1j2yA1 ALA 120 H 0.08 0.25 -0.58 -0.55 8.40 7.60 1j2yA1 ALA 120 HA 0.04 0.09 0.44 -0.75 4.34 4.17 1j2yA1 ALA 120 HB3 0.07 0.00 0.08 -0.04 1.41 1.51 1j2yA1 ALA 121 H 0.05 0.25 -0.48 -0.55 8.40 7.68 1j2yA1 ALA 121 HA 0.03 0.09 0.70 -0.75 4.34 4.41 1j2yA1 ALA 121 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1j2yA1 CYS 122 H 0.03 0.10 -0.03 -0.55 8.50 8.05 1j2yA1 CYS 122 HA 0.01 0.05 0.43 -0.75 4.58 4.32 1j2yA1 CYS 122 HB2 0.02 0.10 0.04 -0.04 2.97 3.08 1j2yA1 CYS 122 HB3 0.00 0.19 0.21 -0.04 2.97 3.33 1j2yA1 GLY 123 H -0.00 0.32 0.37 -0.55 8.43 8.57 1j2yA1 GLY 123 HA2 -0.00 0.15 0.56 -0.51 4.01 4.21 1j2yA1 GLY 123 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 1j2yA1 GLY 124 H 0.00 0.15 0.23 -0.55 8.43 8.26 1j2yA1 GLY 124 HA2 0.01 0.24 0.83 -0.51 4.01 4.58 1j2yA1 GLY 124 HA3 0.01 -0.01 0.28 -0.51 4.01 3.77 1j2yA1 VAL 125 H 0.03 0.26 0.19 -0.55 8.24 8.17 1j2yA1 VAL 125 HA 0.02 0.22 1.00 -0.75 4.13 4.63 1j2yA1 VAL 125 HB 0.06 -0.01 0.01 -0.04 2.12 2.14 1j2yA1 VAL 125 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.86 1j2yA1 VAL 125 HG23 0.05 -0.02 -0.22 -0.04 0.95 0.72 1j2yA1 ILE 126 H 0.03 0.74 0.38 -0.55 8.25 8.85 1j2yA1 ILE 126 HA 0.14 0.15 0.92 -0.75 4.18 4.65 1j2yA1 ILE 126 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 1j2yA1 ILE 126 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 1j2yA1 ILE 126 HG13 -0.00 -0.06 -0.42 -0.04 1.21 0.69 1j2yA1 ILE 126 HG23 0.14 0.01 -0.05 -0.04 0.93 0.98 1j2yA1 ILE 126 HD13 -0.07 -0.00 -0.17 -0.04 0.88 0.60 1j2yA1 MET 127 H 0.20 0.29 0.21 -0.55 8.47 8.62 1j2yA1 MET 127 HA 0.10 0.43 0.82 -0.75 4.52 5.12 1j2yA1 MET 127 HB2 0.01 0.11 0.19 -0.04 2.15 2.41 1j2yA1 MET 127 HB3 0.12 0.02 -0.19 -0.04 2.03 1.94 1j2yA1 MET 127 HG2 0.02 0.03 -0.02 -0.04 2.63 2.62 1j2yA1 MET 127 HG3 -0.08 -0.01 -0.16 -0.04 2.56 2.28 1j2yA1 MET 127 HE3 0.02 0.05 -0.14 -0.04 2.10 1.99 1j2yA1 GLY 128 H -0.03 0.50 -0.47 -0.55 8.43 7.87 1j2yA1 GLY 128 HA2 -0.18 -0.16 0.13 -0.51 4.01 3.29 1j2yA1 GLY 128 HA3 -0.41 0.13 0.64 -0.51 4.01 3.86 1j2yA1 PHE 129 H -0.22 0.14 -0.40 -0.55 8.34 7.31 1j2yA1 PHE 129 HA -0.00 0.04 0.57 -0.75 4.62 4.48 1j2yA1 PHE 129 HB2 -0.01 -0.05 -0.04 -0.04 3.15 3.00 1j2yA1 PHE 129 HB3 -0.00 -0.02 -0.05 -0.04 3.06 2.95 1j2yA1 PHE 129 HD2 -0.01 -0.04 -0.07 -0.04 7.28 7.12 1j2yA1 PHE 129 HE2 -0.01 -0.03 0.04 -0.04 7.38 7.33 1j2yA1 PHE 129 HZ -0.01 0.02 0.03 -0.04 7.32 7.32 1j2yA1 GLY 130 H 0.07 0.15 0.17 -0.55 8.43 8.27 1j2yA1 GLY 130 HA2 0.06 0.12 0.22 -0.51 4.01 3.91 1j2yA1 GLY 130 HA3 0.06 0.04 0.39 -0.51 4.01 3.99 1j2yA1 PRO 131 HA 0.21 0.07 0.46 -0.51 4.44 4.67 1j2yA1 PRO 131 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 1j2yA1 PRO 131 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1j2yA1 PRO 131 HG2 0.05 0.04 0.02 -0.04 2.03 2.09 1j2yA1 PRO 131 HG3 0.03 0.07 0.00 -0.04 2.03 2.09 1j2yA1 PRO 131 HD2 0.06 0.11 0.16 -0.04 3.68 3.98 1j2yA1 PRO 131 HD3 0.07 0.16 0.06 -0.04 3.65 3.90 1j2yA1 LEU 132 H 0.09 0.09 -0.56 -0.55 8.37 7.44 1j2yA1 LEU 132 HA 0.01 0.05 0.25 -0.75 4.35 3.90 1j2yA1 LEU 132 HB2 0.04 0.02 -0.02 -0.04 1.64 1.64 1j2yA1 LEU 132 HB3 0.09 -0.02 -0.18 -0.04 1.64 1.50 1j2yA1 LEU 132 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 1j2yA1 LEU 132 HD13 -0.07 0.01 -0.25 -0.04 0.93 0.57 1j2yA1 LEU 132 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 1j2yA1 GLY 133 H 0.15 0.63 -0.71 -0.55 8.43 7.96 1j2yA1 GLY 133 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 1j2yA1 GLY 133 HA3 0.04 0.18 0.19 -0.51 4.01 3.90 1j2yA1 TYR 134 H 0.38 0.41 -0.15 -0.55 8.29 8.38 1j2yA1 TYR 134 HA -0.01 0.08 0.43 -0.75 4.56 4.30 1j2yA1 TYR 134 HB2 0.01 0.08 0.01 -0.04 3.06 3.13 1j2yA1 TYR 134 HB3 0.04 0.03 -0.03 -0.04 2.98 2.98 1j2yA1 TYR 134 HD2 0.06 0.11 -0.01 -0.04 7.15 7.27 1j2yA1 TYR 134 HE2 0.08 -0.01 -0.12 -0.04 6.85 6.75 1j2yA1 ASN 135 H -0.05 0.23 -0.27 -0.55 8.53 7.90 1j2yA1 ASN 135 HA -0.50 0.10 0.45 -0.75 4.76 4.06 1j2yA1 ASN 135 HB2 -0.36 0.10 0.07 -0.04 2.88 2.65 1j2yA1 ASN 135 HB3 -1.37 0.03 -0.02 -0.04 2.79 1.40 1j2yA1 ASN 135 HD21 -0.06 0.03 -0.41 -0.04 7.03 6.55 1j2yA1 ASN 135 HD22 -0.24 -0.03 -0.14 -0.04 7.74 7.28 1j2yA1 MET 136 H -0.16 0.39 -0.26 -0.55 8.47 7.88 1j2yA1 MET 136 HA -0.12 0.03 0.37 -0.75 4.52 4.04 1j2yA1 MET 136 HB2 -0.16 0.22 0.10 -0.04 2.15 2.27 1j2yA1 MET 136 HB3 -0.17 -0.03 -0.02 -0.04 2.03 1.77 1j2yA1 MET 136 HG2 -0.23 -0.02 -0.00 -0.04 2.63 2.33 1j2yA1 MET 136 HG3 -0.20 0.15 0.03 -0.04 2.56 2.49 1j2yA1 MET 136 HE3 -0.69 0.00 -0.02 -0.04 2.10 1.35 1j2yA1 ALA 137 H -0.08 0.30 -0.33 -0.55 8.40 7.75 1j2yA1 ALA 137 HA -0.04 0.01 0.36 -0.75 4.34 3.93 1j2yA1 ALA 137 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 1j2yA1 LEU 138 H -0.02 0.52 -0.24 -0.55 8.37 8.07 1j2yA1 LEU 138 HA 0.07 -0.01 0.35 -0.75 4.35 4.02 1j2yA1 LEU 138 HB2 -0.03 0.11 0.24 -0.04 1.64 1.92 1j2yA1 LEU 138 HB3 0.27 0.00 -0.03 -0.04 1.64 1.85 1j2yA1 LEU 138 HG 0.09 0.03 0.02 -0.04 1.64 1.74 1j2yA1 LEU 138 HD13 0.15 -0.03 0.00 -0.04 0.93 1.00 1j2yA1 LEU 138 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.93 1j2yA1 MET 139 H 0.06 0.61 -0.10 -0.55 8.47 8.49 1j2yA1 MET 139 HA 0.16 0.02 0.34 -0.75 4.52 4.29 1j2yA1 MET 139 HB2 0.16 0.02 0.11 -0.04 2.15 2.39 1j2yA1 MET 139 HB3 0.04 0.03 0.17 -0.04 2.03 2.23 1j2yA1 MET 139 HG2 0.06 -0.01 -0.16 -0.04 2.63 2.48 1j2yA1 MET 139 HG3 0.10 -0.01 -0.01 -0.04 2.56 2.61 1j2yA1 MET 139 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1j2yA1 ALA 140 H 0.01 0.57 -0.07 -0.55 8.40 8.37 1j2yA1 ALA 140 HA 0.01 -0.03 0.28 -0.75 4.34 3.84 1j2yA1 ALA 140 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1j2yA1 MET 141 H 0.02 0.79 -0.23 -0.55 8.47 8.51 1j2yA1 MET 141 HA 0.01 -0.04 0.38 -0.75 4.52 4.12 1j2yA1 MET 141 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 1j2yA1 MET 141 HB3 0.04 0.09 0.13 -0.04 2.03 2.25 1j2yA1 MET 141 HG2 0.02 -0.04 -0.14 -0.04 2.63 2.43 1j2yA1 MET 141 HG3 0.02 0.00 -0.28 -0.04 2.56 2.26 1j2yA1 MET 141 HE3 0.01 0.04 -0.15 -0.04 2.10 1.95 1j2yA1 VAL 142 H 0.05 0.71 0.04 -0.55 8.24 8.49 1j2yA1 VAL 142 HA 0.03 0.00 0.39 -0.75 4.13 3.80 1j2yA1 VAL 142 HB 0.03 -0.06 0.05 -0.04 2.12 2.09 1j2yA1 VAL 142 HG13 0.06 0.07 0.03 -0.04 0.97 1.09 1j2yA1 VAL 142 HG23 0.05 0.08 0.01 -0.04 0.95 1.05 1j2yA1 ASN 143 H 0.03 0.58 -0.29 -0.55 8.53 8.30 1j2yA1 ASN 143 HA 0.02 0.01 0.47 -0.75 4.76 4.50 1j2yA1 ASN 143 HB2 0.02 0.03 0.01 -0.04 2.88 2.90 1j2yA1 ASN 143 HB3 0.02 0.14 0.03 -0.04 2.79 2.93 1j2yA1 ASN 143 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1j2yA1 ASN 143 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 1j2yA1 ILE 144 H 0.01 0.44 -0.26 -0.55 8.25 7.89 1j2yA1 ILE 144 HA 0.00 0.08 0.66 -0.75 4.18 4.16 1j2yA1 ILE 144 HB 0.00 0.11 0.20 -0.04 1.89 2.17 1j2yA1 ILE 144 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.36 1j2yA1 ILE 144 HG13 0.00 0.31 0.01 -0.04 1.21 1.49 1j2yA1 ILE 144 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1j2yA1 ILE 144 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.68 1j2yA1 LEU 145 H 0.01 0.65 0.15 -0.55 8.37 8.63 1j2yA1 LEU 145 HA 0.01 0.06 0.45 -0.75 4.35 4.12 1j2yA1 LEU 145 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1j2yA1 LEU 145 HB3 0.01 -0.02 0.02 -0.04 1.64 1.62 1j2yA1 LEU 145 HG 0.01 0.00 0.10 -0.04 1.64 1.71 1j2yA1 LEU 145 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1j2yA1 LEU 145 HD23 0.01 0.08 0.13 -0.04 0.89 1.07 1j2yA1 ALA 146 H 0.02 0.43 -0.30 -0.55 8.40 7.99 1j2yA1 ALA 146 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1j2yA1 ALA 146 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1j2yA1 GLU 147 H 0.02 0.37 -0.33 -0.55 8.60 8.11 1j2yA1 GLU 147 HA 0.04 0.00 0.42 -0.75 4.29 4.00 1j2yA1 GLU 147 HB2 0.02 0.31 0.25 -0.04 2.09 2.62 1j2yA1 GLU 147 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1j2yA1 GLU 147 HG2 0.05 -0.04 0.12 -0.04 2.34 2.43 1j2yA1 GLU 147 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 1j2yA1 MET 148 H 0.02 0.27 -0.84 -0.55 8.47 7.37 1j2yA1 MET 148 HA 0.00 0.14 0.90 -0.75 4.52 4.81 1j2yA1 MET 148 HB2 -0.00 0.11 0.18 -0.04 2.15 2.39 1j2yA1 MET 148 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.98 1j2yA1 MET 148 HG2 -0.10 -0.05 0.04 -0.04 2.63 2.48 1j2yA1 MET 148 HG3 -0.05 0.05 -0.09 -0.04 2.56 2.43 1j2yA1 MET 148 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 1j2yA1 LYS 149 H 0.04 0.51 0.10 -0.55 8.42 8.52 1j2yA1 LYS 149 HA 0.06 0.09 0.75 -0.75 4.32 4.47 1j2yA1 LYS 149 HB2 0.03 0.10 0.17 -0.04 1.87 2.13 1j2yA1 LYS 149 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 1j2yA1 LYS 149 HG2 0.03 -0.08 0.13 -0.04 1.46 1.49 1j2yA1 LYS 149 HG3 0.03 0.00 0.13 -0.04 1.46 1.58 1j2yA1 LYS 149 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1j2yA1 LYS 149 HD3 0.01 0.05 0.04 -0.04 1.68 1.75 1j2yA1 LYS 149 HE2 0.02 0.06 0.02 -0.04 2.99 3.04 1j2yA1 LYS 149 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 1j2yA1 ALA 150 H 0.07 0.26 -0.26 -0.55 8.40 7.93 1j2yA1 ALA 150 HA 0.04 0.10 0.62 -0.75 4.34 4.35 1j2yA1 ALA 150 HB3 0.05 0.03 0.05 -0.04 1.41 1.51 1j2yA1 PHE 151 H 0.20 0.07 -0.58 -0.55 8.34 7.48 1j2yA1 PHE 151 HA 0.00 0.14 0.69 -0.75 4.62 4.70 1j2yA1 PHE 151 HB2 0.00 0.08 0.04 -0.04 3.15 3.23 1j2yA1 PHE 151 HB3 0.00 0.11 0.11 -0.04 3.06 3.24 1j2yA1 PHE 151 HD2 0.00 0.03 -0.24 -0.04 7.28 7.03 1j2yA1 PHE 151 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1j2yA1 PHE 151 HZ 0.00 -0.03 0.00 -0.04 7.32 7.26 1j2yA1 GLN 152 H 0.19 0.11 -0.17 -0.55 8.47 8.05 1j2yA1 GLN 152 HA 0.19 0.12 0.44 -0.75 4.36 4.35 1j2yA1 GLN 152 HB2 0.11 0.28 0.28 -0.04 2.15 2.79 1j2yA1 GLN 152 HB3 0.07 -0.08 0.26 -0.04 2.02 2.23 1j2yA1 GLN 152 HG2 0.05 -0.03 -0.15 -0.04 2.40 2.22 1j2yA1 GLN 152 HG3 0.07 0.01 0.05 -0.04 2.39 2.48 1j2yA1 GLN 152 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 1j2yA1 GLN 152 HE22 0.03 -0.02 0.01 -0.04 7.69 7.66 1j2yA1 GLU 153 H 0.04 0.38 -0.10 -0.55 8.60 8.38 1j2yA1 GLU 153 HA 0.00 0.12 0.46 -0.75 4.29 4.12 1j2yA1 GLU 153 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 1j2yA1 GLU 153 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 1j2yA1 GLU 153 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1j2yA1 GLU 153 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1j2yA1 ALA 154 H -0.02 0.07 -0.77 -0.55 8.40 7.13 1j2yA1 ALA 154 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1j2yA1 ALA 154 HB3 -0.10 0.09 0.07 -0.04 1.41 1.43 1j2yA1 GLN 155 H -0.10 0.33 -0.81 -0.55 8.47 7.34 1j2yA1 GLN 155 HA -0.10 0.07 0.79 -0.75 4.36 4.36 1j2yA1 GLN 155 HB2 -0.21 0.18 0.16 -0.04 2.15 2.25 1j2yA1 GLN 155 HB3 -0.11 -0.04 0.19 -0.04 2.02 2.01 1j2yA1 GLN 155 HG2 -0.20 -0.03 -0.02 -0.04 2.40 2.10 1j2yA1 GLN 155 HG3 -0.42 -0.03 -0.25 -0.04 2.39 1.66 1j2yA1 GLN 155 HE21 -0.76 -0.04 0.00 -0.04 6.97 6.13 1j2yA1 GLN 155 HE22 -1.11 -0.00 -0.01 -0.04 7.69 6.52 1j2yA1 LYS 156 H -0.04 -0.01 -0.24 -0.55 8.42 7.58 1j2yA1 LYS 156 HA -0.01 0.18 0.79 -0.75 4.32 4.52 1j2yA1 LYS 156 HB2 -0.00 0.17 -0.01 -0.04 1.87 1.98 1j2yA1 LYS 156 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 1j2yA1 LYS 156 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.26 1j2yA1 LYS 156 HG3 -0.00 0.00 0.08 -0.04 1.46 1.50 1j2yA1 LYS 156 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1j2yA1 LYS 156 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1j2yA1 LYS 156 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.91 1j2yA1 LYS 156 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1j2yA1 ASN 157 H -0.03 0.15 0.08 -0.55 8.53 8.18 1j2yA1 ASN 157 HA -0.01 0.15 0.65 -0.75 4.76 4.79 1j2yA1 ASN 157 HB2 -0.02 0.06 0.08 -0.04 2.88 2.96 1j2yA1 ASN 157 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.89 1j2yA1 ASN 157 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1j2yA1 ASN 157 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.71 1j2yA1 ASN 158 H -0.03 0.14 -0.63 -0.55 8.53 7.46 1j2yA1 ASN 158 HA -0.02 0.23 0.68 -0.75 4.76 4.90 1j2yA1 ASN 158 HB2 -0.04 0.05 -0.12 -0.04 2.88 2.73 1j2yA1 ASN 158 HB3 -0.05 0.02 0.01 -0.04 2.79 2.73 1j2yA1 ASN 158 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.94 1j2yA1 ASN 158 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69