============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 8 0.900 106.586 317.976 209.630 -99.200 -91.000 TRP 15 1.040 102.176 326.557 210.736 -99.200 -91.000 TRP6 15 1.020 101.719 325.967 208.474 -99.200 -91.000 PHE 17 1.000 112.005 330.564 208.937 -99.200 -91.000 PHE 20 1.000 105.569 338.313 208.233 -99.200 -91.000 TRP 35 1.040 99.432 343.819 189.036 -99.200 -91.000 TRP6 35 1.020 97.672 343.933 187.373 -99.200 -91.000 HIS 37 0.900 104.653 338.169 181.828 -99.200 -91.000 HIS 40 0.900 94.821 348.719 178.676 -99.200 -91.000 PHE 46 1.000 81.018 342.217 166.468 -99.200 -91.000 TYR 49 0.840 82.924 333.742 165.323 -99.200 -91.000 HIS 50 0.900 74.362 334.314 164.088 -99.200 -91.000 HIS 51 0.900 80.459 330.769 168.897 -99.200 -91.000 PHE 59 1.000 72.765 341.099 179.905 -99.200 -91.000 TRP 61 1.040 72.797 345.517 183.722 -99.200 -91.000 TRP6 61 1.020 72.634 343.233 184.279 -99.200 -91.000 HIS 66 0.900 75.450 348.790 176.782 -99.200 -91.000 PHE 68 1.000 76.014 344.000 187.664 -99.200 -91.000 PHE 69 1.000 81.086 343.507 187.545 -99.200 -91.000 HIS 70 0.900 80.068 347.129 177.376 -99.200 -91.000 TYR 81 0.840 85.472 345.309 169.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3abkG1 ALA 1 HA -0.00 -0.08 0.19 -0.75 4.34 3.69 3abkG1 ALA 1 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 3abkG1 SER 2 H -0.01 0.12 0.07 -0.55 8.46 8.09 3abkG1 SER 2 HA 0.00 0.19 0.65 -0.75 4.49 4.58 3abkG1 SER 2 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 3abkG1 SER 2 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 3abkG1 ALA 3 H -0.01 0.07 -0.10 -0.55 8.40 7.82 3abkG1 ALA 3 HA -0.01 0.06 0.34 -0.75 4.34 3.97 3abkG1 ALA 3 HB3 -0.02 0.05 0.11 -0.04 1.41 1.50 3abkG1 ALA 4 H -0.03 0.00 -0.09 -0.55 8.40 7.74 3abkG1 ALA 4 HA -0.02 0.03 0.16 -0.75 4.34 3.76 3abkG1 ALA 4 HB3 -0.02 0.05 0.28 -0.04 1.41 1.68 3abkG1 LYS 5 H -0.04 -0.06 0.05 -0.55 8.42 7.81 3abkG1 LYS 5 HA -0.06 0.16 0.61 -0.75 4.32 4.28 3abkG1 LYS 5 HB2 -0.11 0.02 0.07 -0.04 1.87 1.81 3abkG1 LYS 5 HB3 -0.13 -0.00 0.10 -0.04 1.79 1.72 3abkG1 LYS 5 HG2 -0.06 0.10 -0.27 -0.04 1.46 1.18 3abkG1 LYS 5 HG3 -0.07 -0.05 -0.13 -0.04 1.46 1.17 3abkG1 LYS 5 HD2 -0.11 0.00 -0.05 -0.04 1.69 1.49 3abkG1 LYS 5 HD3 -0.16 -0.02 -0.04 -0.04 1.68 1.41 3abkG1 LYS 5 HE2 -0.05 0.02 -0.09 -0.04 2.99 2.84 3abkG1 LYS 5 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 3abkG1 GLY 6 H -0.11 0.06 0.06 -0.55 8.43 7.89 3abkG1 GLY 6 HA2 -0.03 0.25 0.97 -0.51 4.01 4.70 3abkG1 GLY 6 HA3 -0.04 0.02 0.20 -0.51 4.01 3.67 3abkG1 ASP 7 H -0.08 0.12 0.13 -0.55 8.40 8.03 3abkG1 ASP 7 HA -0.04 0.04 0.46 -0.75 4.63 4.33 3abkG1 ASP 7 HB2 -0.15 0.02 0.12 -0.04 2.71 2.66 3abkG1 ASP 7 HB3 -0.19 0.01 0.03 -0.04 2.70 2.51 3abkG1 HIS 8 H -0.02 0.29 0.30 -0.55 8.41 8.44 3abkG1 HIS 8 HA -0.05 -0.03 0.27 -0.75 4.63 4.07 3abkG1 HIS 8 HB2 -0.04 0.11 0.12 -0.04 3.26 3.42 3abkG1 HIS 8 HB3 -0.02 0.03 0.06 -0.04 3.20 3.22 3abkG1 HIS 8 HD2 0.01 -0.00 0.07 -0.04 6.97 7.00 3abkG1 HIS 8 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 3abkG1 GLY 9 H 0.01 1.47 0.53 -0.55 8.43 9.89 3abkG1 GLY 9 HA2 0.03 0.00 0.41 -0.51 4.01 3.94 3abkG1 GLY 9 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 3abkG1 GLY 10 H -0.03 0.04 -0.55 -0.55 8.43 7.34 3abkG1 GLY 10 HA2 0.02 0.17 0.21 -0.51 4.01 3.90 3abkG1 GLY 10 HA3 0.02 0.05 0.20 -0.51 4.01 3.77 3abkG1 GLY 12 HA2 0.14 0.06 0.24 -0.51 4.01 3.93 3abkG1 GLY 12 HA3 0.09 -0.03 0.19 -0.51 4.01 3.76 3abkG1 ALA 13 H 0.10 0.18 0.14 -0.55 8.40 8.27 3abkG1 ALA 13 HA 0.19 0.09 0.45 -0.75 4.34 4.32 3abkG1 ALA 13 HB3 0.08 0.03 0.14 -0.04 1.41 1.61 3abkG1 ARG 14 H 0.08 0.11 -0.13 -0.55 8.46 7.96 3abkG1 ARG 14 HA 0.09 0.07 0.27 -0.75 4.34 4.02 3abkG1 ARG 14 HB2 0.05 0.00 0.09 -0.04 1.90 2.01 3abkG1 ARG 14 HB3 0.06 0.04 0.04 -0.04 1.80 1.90 3abkG1 ARG 14 HG2 0.08 0.00 -0.09 -0.04 1.67 1.62 3abkG1 ARG 14 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 3abkG1 ARG 14 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 3abkG1 ARG 14 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 3abkG1 THR 15 H 0.05 0.16 -0.20 -0.55 8.28 7.74 3abkG1 THR 15 HA 0.00 0.01 0.44 -0.75 4.39 4.09 3abkG1 THR 15 HB -0.16 0.26 0.08 -0.04 4.32 4.46 3abkG1 THR 15 HG23 -0.55 -0.03 -0.16 -0.04 1.22 0.44 3abkG1 TRP 16 H 0.17 0.56 -0.06 -0.55 7.97 8.10 3abkG1 TRP 16 HA -0.01 0.03 0.47 -0.75 4.62 4.35 3abkG1 TRP 16 HB2 -0.01 0.05 0.11 -0.04 3.23 3.34 3abkG1 TRP 16 HB3 -0.03 -0.03 0.04 -0.04 3.23 3.16 3abkG1 TRP 16 HD1 -0.02 0.23 -0.03 -0.04 7.22 7.35 3abkG1 TRP 16 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 3abkG1 TRP 16 HE3 -0.04 -0.05 0.03 -0.04 7.59 7.49 3abkG1 TRP 16 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.33 3abkG1 TRP 16 HZ3 -0.03 0.00 -0.02 -0.04 7.13 7.04 3abkG1 TRP 16 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.11 3abkG1 ARG 17 H 0.16 0.66 -0.07 -0.55 8.46 8.66 3abkG1 ARG 17 HA 0.01 0.02 0.66 -0.75 4.34 4.28 3abkG1 ARG 17 HB2 0.11 0.00 0.11 -0.04 1.90 2.08 3abkG1 ARG 17 HB3 0.13 0.10 0.14 -0.04 1.80 2.13 3abkG1 ARG 17 HG2 0.34 -0.07 -0.09 -0.04 1.67 1.81 3abkG1 ARG 17 HG3 0.26 -0.01 0.01 -0.04 1.67 1.90 3abkG1 ARG 17 HD2 0.12 0.03 0.00 -0.04 3.22 3.32 3abkG1 ARG 17 HD3 0.15 -0.00 -0.12 -0.04 3.22 3.21 3abkG1 PHE 18 H 0.20 0.60 -0.07 -0.55 8.34 8.51 3abkG1 PHE 18 HA 0.06 0.00 0.51 -0.75 4.62 4.44 3abkG1 PHE 18 HB2 -0.02 0.14 0.20 -0.04 3.15 3.43 3abkG1 PHE 18 HB3 -0.10 0.16 0.20 -0.04 3.06 3.28 3abkG1 PHE 18 HD2 -0.02 -0.05 0.00 -0.04 7.28 7.17 3abkG1 PHE 18 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 3abkG1 PHE 18 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 3abkG1 LEU 19 H -0.02 0.63 -0.09 -0.55 8.37 8.35 3abkG1 LEU 19 HA -0.04 0.01 0.52 -0.75 4.35 4.09 3abkG1 LEU 19 HB2 -0.10 0.11 0.09 -0.04 1.64 1.71 3abkG1 LEU 19 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.44 3abkG1 LEU 19 HG -0.43 0.18 0.08 -0.04 1.64 1.43 3abkG1 LEU 19 HD13 -1.21 -0.02 -0.06 -0.04 0.93 -0.40 3abkG1 LEU 19 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 3abkG1 THR 20 H 0.03 0.54 -0.14 -0.55 8.28 8.16 3abkG1 THR 20 HA -0.03 -0.01 0.59 -0.75 4.39 4.18 3abkG1 THR 20 HB -0.45 0.11 0.25 -0.04 4.32 4.20 3abkG1 THR 20 HG23 -0.40 -0.02 -0.02 -0.04 1.22 0.74 3abkG1 PHE 21 H 0.06 0.58 -0.04 -0.55 8.34 8.39 3abkG1 PHE 21 HA 0.04 0.08 0.43 -0.75 4.62 4.42 3abkG1 PHE 21 HB2 0.02 0.09 0.11 -0.04 3.15 3.33 3abkG1 PHE 21 HB3 0.01 -0.00 0.04 -0.04 3.06 3.06 3abkG1 PHE 21 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 3abkG1 PHE 21 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 3abkG1 PHE 21 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 3abkG1 GLY 22 H 0.21 0.39 -0.08 -0.55 8.43 8.40 3abkG1 GLY 22 HA2 0.15 0.13 0.67 -0.51 4.01 4.45 3abkG1 GLY 22 HA3 0.28 0.04 0.33 -0.51 4.01 4.15 3abkG1 LEU 23 H 0.07 0.25 -0.05 -0.55 8.37 8.09 3abkG1 LEU 23 HA 0.03 0.19 0.83 -0.75 4.35 4.64 3abkG1 LEU 23 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.57 3abkG1 LEU 23 HB3 -0.01 0.07 0.20 -0.04 1.64 1.85 3abkG1 LEU 23 HG 0.00 0.00 -0.26 -0.04 1.64 1.35 3abkG1 LEU 23 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 3abkG1 LEU 23 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3abkG1 ALA 24 H 0.03 0.57 0.27 -0.55 8.40 8.72 3abkG1 ALA 24 HA 0.02 0.02 0.27 -0.75 4.34 3.91 3abkG1 ALA 24 HB3 0.02 0.02 0.20 -0.04 1.41 1.62 3abkG1 LEU 25 H 0.04 0.79 0.20 -0.55 8.37 8.85 3abkG1 LEU 25 HA 0.04 -0.01 0.51 -0.75 4.35 4.13 3abkG1 LEU 25 HB2 0.14 0.12 0.18 -0.04 1.64 2.04 3abkG1 LEU 25 HB3 0.11 -0.05 0.03 -0.04 1.64 1.68 3abkG1 LEU 25 HG -0.04 0.06 0.06 -0.04 1.64 1.69 3abkG1 LEU 25 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 3abkG1 LEU 25 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 3abkG1 PRO 26 HA 0.05 0.00 0.59 -0.51 4.44 4.57 3abkG1 PRO 26 HB2 0.04 0.11 -0.13 -0.04 2.28 2.26 3abkG1 PRO 26 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 3abkG1 PRO 26 HG2 0.08 0.11 -0.28 -0.04 2.03 1.90 3abkG1 PRO 26 HG3 0.07 0.01 0.00 -0.04 2.03 2.07 3abkG1 PRO 26 HD2 0.08 -0.12 -0.66 -0.04 3.68 2.94 3abkG1 PRO 26 HD3 0.12 0.17 -0.07 -0.04 3.65 3.83 3abkG1 SER 27 H 0.03 0.68 -0.14 -0.55 8.46 8.49 3abkG1 SER 27 HA 0.01 -0.00 0.60 -0.75 4.49 4.34 3abkG1 SER 27 HB2 0.01 0.13 0.15 -0.04 3.95 4.20 3abkG1 SER 27 HB3 0.00 -0.08 -0.02 -0.04 3.93 3.79 3abkG1 VAL 28 H 0.02 0.51 -0.07 -0.55 8.24 8.15 3abkG1 VAL 28 HA 0.01 0.01 0.42 -0.75 4.13 3.81 3abkG1 VAL 28 HB 0.04 0.14 0.21 -0.04 2.12 2.46 3abkG1 VAL 28 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 3abkG1 VAL 28 HG23 0.02 0.04 0.06 -0.04 0.95 1.02 3abkG1 ALA 29 H 0.03 0.52 -0.17 -0.55 8.40 8.23 3abkG1 ALA 29 HA 0.04 -0.02 0.35 -0.75 4.34 3.96 3abkG1 ALA 29 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3abkG1 LEU 30 H 0.01 0.61 -0.04 -0.55 8.37 8.41 3abkG1 LEU 30 HA -0.00 -0.01 0.41 -0.75 4.35 4.00 3abkG1 LEU 30 HB2 -0.00 0.14 0.20 -0.04 1.64 1.94 3abkG1 LEU 30 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.50 3abkG1 LEU 30 HG 0.01 0.10 0.10 -0.04 1.64 1.82 3abkG1 LEU 30 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3abkG1 LEU 30 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3abkG1 CYS 31 H -0.02 0.62 -0.14 -0.55 8.50 8.41 3abkG1 CYS 31 HA -0.08 -0.00 0.47 -0.75 4.58 4.21 3abkG1 CYS 31 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 3abkG1 CYS 31 HB3 -0.09 -0.06 0.03 -0.04 2.97 2.82 3abkG1 THR 32 H -0.01 0.61 -0.14 -0.55 8.28 8.20 3abkG1 THR 32 HA -0.04 -0.01 0.51 -0.75 4.39 4.09 3abkG1 THR 32 HB 0.07 0.07 0.16 -0.04 4.32 4.58 3abkG1 THR 32 HG23 0.28 -0.02 -0.09 -0.04 1.22 1.34 3abkG1 LEU 33 H 0.03 0.58 0.03 -0.55 8.37 8.46 3abkG1 LEU 33 HA 0.05 0.02 0.48 -0.75 4.35 4.14 3abkG1 LEU 33 HB2 0.00 0.20 0.28 -0.04 1.64 2.08 3abkG1 LEU 33 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.69 3abkG1 LEU 33 HG 0.01 -0.05 0.01 -0.04 1.64 1.58 3abkG1 LEU 33 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3abkG1 LEU 33 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 3abkG1 ASN 34 H -0.08 0.66 0.02 -0.55 8.53 8.58 3abkG1 ASN 34 HA -0.22 -0.02 0.22 -0.75 4.76 3.99 3abkG1 ASN 34 HB2 -0.14 -0.04 0.09 -0.04 2.88 2.76 3abkG1 ASN 34 HB3 -0.15 0.06 0.17 -0.04 2.79 2.82 3abkG1 ASN 34 HD21 -0.35 -0.02 -0.01 -0.04 7.03 6.60 3abkG1 ASN 34 HD22 -0.39 -0.01 0.03 -0.04 7.74 7.33 3abkG1 SER 35 H -0.24 0.50 -0.42 -0.55 8.46 7.76 3abkG1 SER 35 HA -0.36 -0.00 0.39 -0.75 4.49 3.77 3abkG1 SER 35 HB2 -0.83 0.09 0.16 -0.04 3.95 3.33 3abkG1 SER 35 HB3 -1.10 -0.11 0.01 -0.04 3.93 2.69 3abkG1 TRP 36 H -0.00 0.62 -0.14 -0.55 7.97 7.90 3abkG1 TRP 36 HA -0.00 -0.04 0.32 -0.75 4.62 4.15 3abkG1 TRP 36 HB2 -0.01 0.16 0.21 -0.04 3.23 3.55 3abkG1 TRP 36 HB3 -0.01 -0.08 0.15 -0.04 3.23 3.26 3abkG1 TRP 36 HD1 -0.01 0.00 0.04 -0.04 7.22 7.21 3abkG1 TRP 36 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 3abkG1 TRP 36 HE3 0.01 -0.01 -0.03 -0.04 7.59 7.51 3abkG1 TRP 36 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 3abkG1 TRP 36 HZ3 0.03 -0.05 -0.00 -0.04 7.13 7.06 3abkG1 TRP 36 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 3abkG1 LEU 37 H 0.14 0.12 0.17 -0.55 8.37 8.26 3abkG1 LEU 37 HA 0.10 0.02 0.58 -0.75 4.35 4.30 3abkG1 LEU 37 HB2 0.05 0.11 -0.44 -0.04 1.64 1.32 3abkG1 LEU 37 HB3 -0.04 0.20 -0.26 -0.04 1.64 1.50 3abkG1 LEU 37 HG 0.08 -0.05 -0.04 -0.04 1.64 1.59 3abkG1 LEU 37 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.79 3abkG1 LEU 37 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.73 3abkG1 HIS 38 H -0.02 0.55 0.09 -0.55 8.41 8.49 3abkG1 HIS 38 HA 0.01 0.13 0.88 -0.75 4.63 4.90 3abkG1 HIS 38 HB2 -0.07 0.05 0.17 -0.04 3.26 3.37 3abkG1 HIS 38 HB3 -0.02 -0.07 0.26 -0.04 3.20 3.33 3abkG1 HIS 38 HD2 -0.04 -0.06 0.03 -0.04 6.97 6.85 3abkG1 HIS 38 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 3abkG1 SER 39 H 0.16 -0.29 -0.12 -0.55 8.46 7.66 3abkG1 SER 39 HA 0.16 0.13 0.68 -0.75 4.49 4.71 3abkG1 SER 39 HB2 0.44 -0.19 0.15 -0.04 3.95 4.30 3abkG1 SER 39 HB3 0.55 0.09 0.11 -0.04 3.93 4.63 3abkG1 GLY 40 H 0.17 0.02 0.02 -0.55 8.43 8.09 3abkG1 GLY 40 HA2 -0.07 -0.09 0.37 -0.51 4.01 3.71 3abkG1 GLY 40 HA3 0.03 0.21 0.60 -0.51 4.01 4.35 3abkG1 HIS 41 H -0.18 0.06 0.08 -0.55 8.41 7.82 3abkG1 HIS 41 HA 0.05 -0.02 0.24 -0.75 4.63 4.15 3abkG1 HIS 41 HB2 0.02 -0.02 0.12 -0.04 3.26 3.34 3abkG1 HIS 41 HB3 0.02 0.12 -0.00 -0.04 3.20 3.30 3abkG1 HIS 41 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 3abkG1 HIS 41 HE1 0.04 0.00 0.01 -0.04 7.75 7.75 3abkG1 ARG 42 H 0.11 0.08 0.16 -0.55 8.46 8.26 3abkG1 ARG 42 HA 0.05 0.10 0.79 -0.75 4.34 4.53 3abkG1 ARG 42 HB2 0.05 -0.04 0.12 -0.04 1.90 1.99 3abkG1 ARG 42 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 3abkG1 ARG 42 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 3abkG1 ARG 42 HG3 0.05 0.13 0.04 -0.04 1.67 1.84 3abkG1 ARG 42 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 3abkG1 ARG 42 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 3abkG1 GLU 43 H 0.03 0.09 0.12 -0.55 8.60 8.30 3abkG1 GLU 43 HA 0.01 0.03 0.31 -0.75 4.29 3.89 3abkG1 GLU 43 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 3abkG1 GLU 43 HB3 0.02 -0.00 0.09 -0.04 1.99 2.05 3abkG1 GLU 43 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 3abkG1 GLU 43 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3abkG1 ARG 44 H -0.04 0.05 0.15 -0.55 8.46 8.08 3abkG1 ARG 44 HA 0.03 0.11 0.26 -0.75 4.34 4.00 3abkG1 ARG 44 HB2 0.01 0.05 0.15 -0.04 1.90 2.08 3abkG1 ARG 44 HB3 -0.09 -0.02 0.17 -0.04 1.80 1.82 3abkG1 ARG 44 HG2 -0.19 -0.14 -0.01 -0.04 1.67 1.29 3abkG1 ARG 44 HG3 -0.29 0.15 -0.19 -0.04 1.67 1.29 3abkG1 ARG 44 HD2 -0.59 0.22 0.14 -0.04 3.22 2.94 3abkG1 ARG 44 HD3 -0.27 -0.08 0.11 -0.04 3.22 2.94 3abkG1 PRO 45 HA 0.07 0.06 0.44 -0.51 4.44 4.49 3abkG1 PRO 45 HB2 0.11 0.12 -0.00 -0.04 2.28 2.47 3abkG1 PRO 45 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 3abkG1 PRO 45 HG2 0.12 0.03 0.07 -0.04 2.03 2.21 3abkG1 PRO 45 HG3 0.08 0.03 0.08 -0.04 2.03 2.19 3abkG1 PRO 45 HD2 0.26 0.10 0.16 -0.04 3.68 4.17 3abkG1 PRO 45 HD3 0.12 0.09 0.22 -0.04 3.65 4.03 3abkG1 ALA 46 H 0.08 0.05 0.14 -0.55 8.40 8.12 3abkG1 ALA 46 HA 0.14 0.01 0.48 -0.75 4.34 4.22 3abkG1 ALA 46 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 3abkG1 PHE 47 H 0.38 0.06 0.20 -0.55 8.34 8.42 3abkG1 PHE 47 HA 0.03 0.11 0.63 -0.75 4.62 4.63 3abkG1 PHE 47 HB2 0.09 -0.01 0.15 -0.04 3.15 3.33 3abkG1 PHE 47 HB3 0.07 -0.03 0.13 -0.04 3.06 3.19 3abkG1 PHE 47 HD2 -0.17 -0.00 -0.09 -0.04 7.28 6.98 3abkG1 PHE 47 HE2 -0.12 0.04 -0.21 -0.04 7.38 7.06 3abkG1 PHE 47 HZ -0.11 0.33 -0.11 -0.04 7.32 7.39 3abkG1 ILE 48 H -0.63 0.25 0.13 -0.55 8.25 7.45 3abkG1 ILE 48 HA -0.53 0.18 0.68 -0.75 4.18 3.75 3abkG1 ILE 48 HB -0.62 -0.04 0.11 -0.04 1.89 1.31 3abkG1 ILE 48 HG12 -0.23 0.02 -0.06 -0.04 1.49 1.18 3abkG1 ILE 48 HG13 -0.16 0.08 -0.50 -0.04 1.21 0.59 3abkG1 ILE 48 HG23 -0.97 -0.03 -0.13 -0.04 0.93 -0.24 3abkG1 ILE 48 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3abkG1 PRO 49 HA -0.53 0.18 0.46 -0.51 4.44 4.04 3abkG1 PRO 49 HB2 -0.20 0.01 0.18 -0.04 2.28 2.23 3abkG1 PRO 49 HB3 0.00 0.17 0.07 -0.04 2.02 2.22 3abkG1 PRO 49 HG2 -0.17 -0.01 0.04 -0.04 2.03 1.85 3abkG1 PRO 49 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 3abkG1 PRO 49 HD2 -0.37 0.06 0.06 -0.04 3.68 3.39 3abkG1 PRO 49 HD3 -0.41 0.17 0.06 -0.04 3.65 3.43 3abkG1 TYR 50 H -0.36 0.55 -0.18 -0.55 8.29 7.74 3abkG1 TYR 50 HA -0.05 -0.00 0.43 -0.75 4.56 4.18 3abkG1 TYR 50 HB2 -0.28 0.08 0.14 -0.04 3.06 2.96 3abkG1 TYR 50 HB3 -0.23 -0.17 -0.01 -0.04 2.98 2.54 3abkG1 TYR 50 HD2 -0.02 0.01 0.06 -0.04 7.15 7.16 3abkG1 TYR 50 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 3abkG1 HIS 51 H 0.36 0.09 0.19 -0.55 8.41 8.50 3abkG1 HIS 51 HA 0.06 0.24 0.32 -0.75 4.63 4.49 3abkG1 HIS 51 HB2 0.10 -0.06 0.10 -0.04 3.26 3.36 3abkG1 HIS 51 HB3 0.06 0.01 0.10 -0.04 3.20 3.32 3abkG1 HIS 51 HD2 0.06 -0.08 0.07 -0.04 6.97 6.98 3abkG1 HIS 51 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 3abkG1 HIS 52 H 0.34 -0.02 -0.24 -0.55 8.41 7.95 3abkG1 HIS 52 HA 0.05 0.22 0.80 -0.75 4.63 4.94 3abkG1 HIS 52 HB2 -0.00 0.01 0.14 -0.04 3.26 3.37 3abkG1 HIS 52 HB3 0.02 -0.02 0.04 -0.04 3.20 3.20 3abkG1 HIS 52 HD2 -0.07 0.00 -0.05 -0.04 6.97 6.81 3abkG1 HIS 52 HE1 -0.82 0.00 -0.00 -0.04 7.75 6.88 3abkG1 LEU 53 H -0.09 0.42 -0.41 -0.55 8.37 7.75 3abkG1 LEU 53 HA -0.07 0.12 0.78 -0.75 4.35 4.44 3abkG1 LEU 53 HB2 -0.14 0.12 -0.00 -0.04 1.64 1.57 3abkG1 LEU 53 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.59 3abkG1 LEU 53 HG -1.05 -0.18 -0.31 -0.04 1.64 0.06 3abkG1 LEU 53 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.73 3abkG1 LEU 53 HD23 -0.15 0.06 -0.09 -0.04 0.89 0.67 3abkG1 ARG 54 H 0.02 0.09 0.11 -0.55 8.46 8.13 3abkG1 ARG 54 HA 0.06 0.00 0.26 -0.75 4.34 3.91 3abkG1 ARG 54 HB2 0.03 0.05 -0.76 -0.04 1.90 1.18 3abkG1 ARG 54 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 3abkG1 ARG 54 HG2 0.07 0.02 -0.56 -0.04 1.67 1.16 3abkG1 ARG 54 HG3 0.05 -0.00 -0.05 -0.04 1.67 1.63 3abkG1 ARG 54 HD2 0.06 0.11 -0.06 -0.04 3.22 3.30 3abkG1 ARG 54 HD3 0.04 -0.14 -0.02 -0.04 3.22 3.06 3abkG1 ILE 55 H 0.04 -0.05 -0.22 -0.55 8.25 7.46 3abkG1 ILE 55 HA 0.01 0.14 0.12 -0.75 4.18 3.69 3abkG1 ILE 55 HB 0.02 -0.07 0.01 -0.04 1.89 1.81 3abkG1 ILE 55 HG12 0.03 -0.07 -0.32 -0.04 1.49 1.09 3abkG1 ILE 55 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.10 3abkG1 ILE 55 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 3abkG1 ILE 55 HD13 0.05 0.03 -0.11 -0.04 0.88 0.80 3abkG1 ARG 56 H -0.03 0.23 0.04 -0.55 8.46 8.14 3abkG1 ARG 56 HA -0.20 0.14 0.69 -0.75 4.34 4.22 3abkG1 ARG 56 HB2 -0.07 -0.01 0.19 -0.04 1.90 1.96 3abkG1 ARG 56 HB3 -0.15 -0.02 0.03 -0.04 1.80 1.61 3abkG1 ARG 56 HG2 -0.05 0.19 -0.68 -0.04 1.67 1.08 3abkG1 ARG 56 HG3 -0.07 -0.06 -0.02 -0.04 1.67 1.48 3abkG1 ARG 56 HD2 -0.24 -0.03 0.05 -0.04 3.22 2.96 3abkG1 ARG 56 HD3 -0.29 0.11 0.16 -0.04 3.22 3.16 3abkG1 THR 57 H -0.13 0.13 0.01 -0.55 8.28 7.74 3abkG1 THR 57 HA -0.06 0.26 1.05 -0.75 4.39 4.89 3abkG1 THR 57 HB -0.04 0.01 0.11 -0.04 4.32 4.35 3abkG1 THR 57 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.10 3abkG1 LYS 58 H -0.21 0.14 0.07 -0.55 8.42 7.87 3abkG1 LYS 58 HA -0.12 0.14 0.30 -0.75 4.32 3.89 3abkG1 LYS 58 HB2 -0.08 0.08 0.04 -0.04 1.87 1.86 3abkG1 LYS 58 HB3 -0.13 -0.11 -0.04 -0.04 1.79 1.48 3abkG1 LYS 58 HG2 -0.12 0.20 -0.12 -0.04 1.46 1.38 3abkG1 LYS 58 HG3 -0.09 0.01 0.08 -0.04 1.46 1.42 3abkG1 LYS 58 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 3abkG1 LYS 58 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.49 3abkG1 LYS 58 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 3abkG1 LYS 58 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3abkG1 PRO 59 HA -0.28 0.17 0.49 -0.51 4.44 4.31 3abkG1 PRO 59 HB2 -0.12 0.00 0.03 -0.04 2.28 2.15 3abkG1 PRO 59 HB3 -0.12 0.03 0.14 -0.04 2.02 2.03 3abkG1 PRO 59 HG2 -0.08 0.01 0.05 -0.04 2.03 1.98 3abkG1 PRO 59 HG3 -0.10 0.04 0.03 -0.04 2.03 1.96 3abkG1 PRO 59 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 3abkG1 PRO 59 HD3 -0.10 0.11 0.12 -0.04 3.65 3.75 3abkG1 PHE 60 H -0.35 0.57 0.33 -0.55 8.34 8.34 3abkG1 PHE 60 HA -0.47 0.07 0.55 -0.75 4.62 4.02 3abkG1 PHE 60 HB2 -1.10 -0.06 -0.02 -0.04 3.15 1.93 3abkG1 PHE 60 HB3 -2.68 -0.07 -0.04 -0.04 3.06 0.23 3abkG1 PHE 60 HD2 -0.32 -0.05 -0.19 -0.04 7.28 6.68 3abkG1 PHE 60 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.22 3abkG1 PHE 60 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 3abkG1 SER 61 H -0.20 0.11 0.06 -0.55 8.46 7.89 3abkG1 SER 61 HA -0.01 0.15 0.17 -0.75 4.49 4.05 3abkG1 SER 61 HB2 0.38 -0.04 0.10 -0.04 3.95 4.36 3abkG1 SER 61 HB3 0.18 -0.00 0.21 -0.04 3.93 4.28 3abkG1 TRP 62 H -0.48 0.36 -0.69 -0.55 7.97 6.62 3abkG1 TRP 62 HA 0.02 0.13 0.32 -0.75 4.62 4.34 3abkG1 TRP 62 HB2 -0.06 -0.07 0.12 -0.04 3.23 3.17 3abkG1 TRP 62 HB3 0.04 0.12 -0.01 -0.04 3.23 3.35 3abkG1 TRP 62 HD1 -0.15 -0.06 -0.32 -0.04 7.22 6.65 3abkG1 TRP 62 HE1 -0.26 0.31 -0.30 -0.04 10.20 9.91 3abkG1 TRP 62 HE3 0.16 0.11 -0.34 -0.04 7.59 7.49 3abkG1 TRP 62 HZ2 -0.57 -0.20 0.03 -0.04 7.44 6.66 3abkG1 TRP 62 HZ3 0.14 0.03 -0.03 -0.04 7.13 7.24 3abkG1 TRP 62 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 3abkG1 GLY 63 H 0.21 0.13 0.12 -0.55 8.43 8.34 3abkG1 GLY 63 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 3abkG1 GLY 63 HA3 0.10 -0.01 0.42 -0.51 4.01 4.01 3abkG1 ASP 64 H -0.01 0.08 0.21 -0.55 8.40 8.13 3abkG1 ASP 64 HA -0.01 0.22 0.60 -0.75 4.63 4.69 3abkG1 ASP 64 HB2 0.02 0.06 0.18 -0.04 2.71 2.94 3abkG1 ASP 64 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 3abkG1 GLY 65 H -0.09 0.45 -0.17 -0.55 8.43 8.07 3abkG1 GLY 65 HA2 -0.17 0.29 0.41 -0.51 4.01 4.03 3abkG1 GLY 65 HA3 -0.08 0.15 0.56 -0.51 4.01 4.13 3abkG1 ASN 66 H 0.10 -0.05 -0.32 -0.55 8.53 7.71 3abkG1 ASN 66 HA 0.03 0.24 0.76 -0.75 4.76 5.04 3abkG1 ASN 66 HB2 -0.02 0.08 -0.12 -0.04 2.88 2.78 3abkG1 ASN 66 HB3 -0.02 -0.04 -0.05 -0.04 2.79 2.64 3abkG1 ASN 66 HD21 -0.11 -0.04 0.06 -0.04 7.03 6.90 3abkG1 ASN 66 HD22 -0.14 -0.02 0.00 -0.04 7.74 7.55 3abkG1 HIS 67 H 0.17 0.02 0.00 -0.55 8.41 8.06 3abkG1 HIS 67 HA -0.06 0.21 0.97 -0.75 4.63 4.99 3abkG1 HIS 67 HB2 -0.00 -0.10 0.07 -0.04 3.26 3.19 3abkG1 HIS 67 HB3 -0.13 0.12 -0.02 -0.04 3.20 3.13 3abkG1 HIS 67 HD2 -0.93 0.03 -0.03 -0.04 6.97 6.00 3abkG1 HIS 67 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 3abkG1 THR 68 H 0.11 0.17 0.07 -0.55 8.28 8.08 3abkG1 THR 68 HA -0.46 0.15 0.42 -0.75 4.39 3.74 3abkG1 THR 68 HB 0.07 -0.07 0.08 -0.04 4.32 4.36 3abkG1 THR 68 HG23 0.15 0.05 -0.00 -0.04 1.22 1.37 3abkG1 PHE 69 H 0.17 0.14 0.12 -0.55 8.34 8.22 3abkG1 PHE 69 HA -0.63 0.13 0.19 -0.75 4.62 3.55 3abkG1 PHE 69 HB2 -0.59 -0.01 0.12 -0.04 3.15 2.63 3abkG1 PHE 69 HB3 -0.67 -0.00 0.03 -0.04 3.06 2.37 3abkG1 PHE 69 HD2 -2.80 -0.00 -0.12 -0.04 7.28 4.31 3abkG1 PHE 69 HE2 -0.68 0.01 -0.02 -0.04 7.38 6.64 3abkG1 PHE 69 HZ -0.39 0.00 -0.00 -0.04 7.32 6.89 3abkG1 PHE 70 H 0.07 0.02 -0.23 -0.55 8.34 7.65 3abkG1 PHE 70 HA 0.00 0.24 0.75 -0.75 4.62 4.86 3abkG1 PHE 70 HB2 0.07 -0.05 0.04 -0.04 3.15 3.17 3abkG1 PHE 70 HB3 0.04 0.03 0.13 -0.04 3.06 3.22 3abkG1 PHE 70 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 3abkG1 PHE 70 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 3abkG1 PHE 70 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 3abkG1 HIS 71 H 0.16 0.41 -0.49 -0.55 8.41 7.94 3abkG1 HIS 71 HA 0.10 -0.05 0.34 -0.75 4.63 4.27 3abkG1 HIS 71 HB2 0.14 0.00 0.04 -0.04 3.26 3.40 3abkG1 HIS 71 HB3 0.10 0.02 0.00 -0.04 3.20 3.28 3abkG1 HIS 71 HD2 0.14 -0.02 -0.18 -0.04 6.97 6.87 3abkG1 HIS 71 HE1 -0.01 0.29 -0.05 -0.04 7.75 7.95 3abkG1 ASN 72 H -0.30 0.14 0.14 -0.55 8.53 7.97 3abkG1 ASN 72 HA -0.09 0.24 0.85 -0.75 4.76 5.01 3abkG1 ASN 72 HB2 -0.02 0.17 0.03 -0.04 2.88 3.03 3abkG1 ASN 72 HB3 -0.07 -0.06 0.21 -0.04 2.79 2.83 3abkG1 ASN 72 HD21 -0.06 0.01 0.00 -0.04 7.03 6.94 3abkG1 ASN 72 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 3abkG1 PRO 73 HA 0.04 0.11 0.33 -0.51 4.44 4.41 3abkG1 PRO 73 HB2 0.05 0.06 -0.02 -0.04 2.28 2.32 3abkG1 PRO 73 HB3 0.15 0.05 0.07 -0.04 2.02 2.24 3abkG1 PRO 73 HG2 0.07 0.05 0.04 -0.04 2.03 2.15 3abkG1 PRO 73 HG3 0.21 0.03 0.02 -0.04 2.03 2.25 3abkG1 PRO 73 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 3abkG1 PRO 73 HD3 0.05 0.26 -0.06 -0.04 3.65 3.85 3abkG1 ARG 74 H -0.04 0.04 -0.39 -0.55 8.46 7.52 3abkG1 ARG 74 HA -0.03 0.09 0.34 -0.75 4.34 3.99 3abkG1 ARG 74 HB2 -0.07 -0.08 0.07 -0.04 1.90 1.78 3abkG1 ARG 74 HB3 -0.09 0.05 -0.11 -0.04 1.80 1.61 3abkG1 ARG 74 HG2 -0.06 0.03 0.04 -0.04 1.67 1.64 3abkG1 ARG 74 HG3 -0.09 -0.03 0.01 -0.04 1.67 1.52 3abkG1 ARG 74 HD2 -0.11 0.04 -0.02 -0.04 3.22 3.08 3abkG1 ARG 74 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.04 3abkG1 VAL 75 H -0.01 0.24 -0.14 -0.55 8.24 7.78 3abkG1 VAL 75 HA 0.19 0.26 0.95 -0.75 4.13 4.78 3abkG1 VAL 75 HB 0.07 0.01 0.10 -0.04 2.12 2.26 3abkG1 VAL 75 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 3abkG1 VAL 75 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 3abkG1 ASN 76 H -0.01 0.46 0.05 -0.55 8.53 8.49 3abkG1 ASN 76 HA 0.02 0.22 0.92 -0.75 4.76 5.17 3abkG1 ASN 76 HB2 -0.31 -0.10 0.12 -0.04 2.88 2.55 3abkG1 ASN 76 HB3 0.06 0.04 0.00 -0.04 2.79 2.86 3abkG1 ASN 76 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 3abkG1 ASN 76 HD22 0.04 0.17 -0.05 -0.04 7.74 7.86 3abkG1 PRO 77 HA -0.34 -0.02 0.32 -0.51 4.44 3.90 3abkG1 PRO 77 HB2 -0.61 0.14 -0.14 -0.04 2.28 1.63 3abkG1 PRO 77 HB3 -1.41 -0.03 -0.04 -0.04 2.02 0.50 3abkG1 PRO 77 HG2 -0.01 0.01 0.01 -0.04 2.03 1.99 3abkG1 PRO 77 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 3abkG1 PRO 77 HD2 -0.04 0.08 0.26 -0.04 3.68 3.93 3abkG1 PRO 77 HD3 -0.31 0.22 -0.06 -0.04 3.65 3.46 3abkG1 LEU 78 H -0.19 0.30 0.08 -0.55 8.37 8.01 3abkG1 LEU 78 HA -0.09 0.17 0.70 -0.75 4.35 4.37 3abkG1 LEU 78 HB2 -0.18 0.04 0.09 -0.04 1.64 1.55 3abkG1 LEU 78 HB3 -0.17 0.02 0.19 -0.04 1.64 1.63 3abkG1 LEU 78 HG -0.12 -0.01 0.08 -0.04 1.64 1.54 3abkG1 LEU 78 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.66 3abkG1 LEU 78 HD23 -0.52 0.05 0.03 -0.04 0.89 0.40 3abkG1 PRO 79 HA 0.09 0.12 0.46 -0.51 4.44 4.60 3abkG1 PRO 79 HB2 -0.02 -0.06 -0.02 -0.04 2.28 2.14 3abkG1 PRO 79 HB3 0.00 0.09 0.06 -0.04 2.02 2.14 3abkG1 PRO 79 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.03 3abkG1 PRO 79 HG3 -0.01 0.27 0.11 -0.04 2.03 2.37 3abkG1 PRO 79 HD2 -0.09 0.04 0.23 -0.04 3.68 3.82 3abkG1 PRO 79 HD3 -0.04 0.15 0.20 -0.04 3.65 3.92 3abkG1 THR 80 H -0.09 0.06 -0.28 -0.55 8.28 7.42 3abkG1 THR 80 HA 0.01 0.16 0.64 -0.75 4.39 4.44 3abkG1 THR 80 HB -0.05 -0.00 0.13 -0.04 4.32 4.36 3abkG1 THR 80 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3abkG1 GLY 81 H -0.61 0.59 -0.55 -0.55 8.43 7.31 3abkG1 GLY 81 HA2 -2.74 0.01 0.21 -0.51 4.01 0.98 3abkG1 GLY 81 HA3 -0.91 0.16 0.77 -0.51 4.01 3.52 3abkG1 TYR 82 H -0.20 0.11 0.12 -0.55 8.29 7.77 3abkG1 TYR 82 HA -0.12 -0.03 0.30 -0.75 4.56 3.96 3abkG1 TYR 82 HB2 -0.07 -0.05 0.09 -0.04 3.06 2.98 3abkG1 TYR 82 HB3 -0.04 0.18 0.01 -0.04 2.98 3.09 3abkG1 TYR 82 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.04 3abkG1 TYR 82 HE2 0.08 0.01 -0.16 -0.04 6.85 6.75 3abkG1 GLU 83 H 0.13 0.13 0.19 -0.55 8.60 8.52 3abkG1 GLU 83 HA 0.03 0.04 0.56 -0.75 4.29 4.16 3abkG1 GLU 83 HB2 0.16 0.03 0.16 -0.04 2.09 2.40 3abkG1 GLU 83 HB3 0.10 0.03 -0.06 -0.04 1.99 2.03 3abkG1 GLU 83 HG2 0.06 -0.02 0.06 -0.04 2.34 2.40 3abkG1 GLU 83 HG3 0.08 0.01 0.09 -0.04 2.34 2.47 3abkG1 LYS 84 H 0.03 0.00 0.06 -0.55 8.42 7.96 3abkG1 LYS 84 HA 0.02 0.14 -0.01 -0.75 4.32 3.72 3abkG1 LYS 84 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 3abkG1 LYS 84 HB3 0.01 0.02 0.04 -0.04 1.79 1.83 3abkG1 LYS 84 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 3abkG1 LYS 84 HG3 0.01 0.07 0.01 -0.04 1.46 1.51 3abkG1 LYS 84 HD2 0.02 0.00 0.26 -0.04 1.69 1.94 3abkG1 LYS 84 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 3abkG1 LYS 84 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3abkG1 LYS 84 HE3 -0.01 0.08 -0.02 -0.04 2.99 3.00