============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 46.260 27.964 8.082 -99.200 -91.000 HIS 13 0.900 51.538 28.402 18.941 -99.200 -91.000 TYR 26 0.840 45.231 32.932 3.280 -99.200 -91.000 PHE 30 1.000 37.371 34.729 -2.189 -99.200 -91.000 HIS 31 0.900 37.208 38.406 -9.342 -99.200 -91.000 HIS 34 0.900 28.027 37.654 -1.287 -99.200 -91.000 PHE 56 1.000 42.934 43.289 -4.748 -99.200 -91.000 TRP 60 1.040 43.959 41.790 -11.559 -99.200 -91.000 TRP6 60 1.020 44.469 43.753 -10.358 -99.200 -91.000 PHE 62 1.000 38.446 40.033 -4.589 -99.200 -91.000 TYR 63 0.840 45.239 34.579 -2.421 -99.200 -91.000 HIS 67 0.900 42.544 35.891 13.206 -99.200 -91.000 PHE 70 1.000 41.961 25.306 17.818 -99.200 -91.000 TYR 78 0.840 37.523 23.361 17.136 -99.200 -91.000 HIS 84 0.900 32.920 32.287 -4.948 -99.200 -91.000 TYR 94 0.840 34.130 18.236 8.803 -99.200 -91.000 TRP 95 1.040 42.802 21.654 12.672 -99.200 -91.000 TRP6 95 1.020 42.819 21.088 14.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lk2B1 ILE 1 HA -0.02 -0.05 0.03 -0.75 4.18 3.38 1lk2B1 ILE 1 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 1lk2B1 ILE 1 HG12 -0.25 -0.02 -0.01 -0.04 1.49 1.17 1lk2B1 ILE 1 HG13 -0.63 -0.03 -0.01 -0.04 1.21 0.51 1lk2B1 ILE 1 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1lk2B1 ILE 1 HD13 -0.09 0.02 -0.04 -0.04 0.88 0.73 1lk2B1 GLN 2 H 0.06 0.26 0.03 -0.55 8.47 8.27 1lk2B1 GLN 2 HA 0.17 0.23 -0.19 -0.75 4.36 3.82 1lk2B1 GLN 2 HB2 0.07 -0.01 0.22 -0.04 2.15 2.39 1lk2B1 GLN 2 HB3 0.07 -0.05 0.19 -0.04 2.02 2.19 1lk2B1 GLN 2 HG2 0.11 -0.05 -0.15 -0.04 2.40 2.27 1lk2B1 GLN 2 HG3 0.16 0.13 0.05 -0.04 2.39 2.69 1lk2B1 GLN 2 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 1lk2B1 GLN 2 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 1lk2B1 LYS 3 H 0.25 0.67 0.17 -0.55 8.42 8.96 1lk2B1 LYS 3 HA 0.09 0.11 0.91 -0.75 4.32 4.68 1lk2B1 LYS 3 HB2 0.18 -0.17 0.05 -0.04 1.87 1.89 1lk2B1 LYS 3 HB3 0.09 0.22 0.09 -0.04 1.79 2.15 1lk2B1 LYS 3 HG2 0.07 0.04 -0.04 -0.04 1.46 1.49 1lk2B1 LYS 3 HG3 0.10 -0.02 -0.32 -0.04 1.46 1.18 1lk2B1 LYS 3 HD2 0.05 0.02 -0.09 -0.04 1.69 1.64 1lk2B1 LYS 3 HD3 0.11 -0.07 -0.20 -0.04 1.68 1.48 1lk2B1 LYS 3 HE2 0.06 0.12 -0.07 -0.04 2.99 3.06 1lk2B1 LYS 3 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1lk2B1 THR 4 H 0.07 0.12 0.11 -0.55 8.28 8.03 1lk2B1 THR 4 HA 0.05 0.04 0.46 -0.75 4.39 4.19 1lk2B1 THR 4 HB 0.03 -0.01 0.04 -0.04 4.32 4.33 1lk2B1 THR 4 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1lk2B1 PRO 5 HA -0.01 0.28 0.36 -0.51 4.44 4.55 1lk2B1 PRO 5 HB2 -0.19 -0.01 -0.22 -0.04 2.28 1.82 1lk2B1 PRO 5 HB3 -0.39 0.02 -0.07 -0.04 2.02 1.53 1lk2B1 PRO 5 HG2 -0.16 -0.01 -0.03 -0.04 2.03 1.79 1lk2B1 PRO 5 HG3 -0.43 0.01 -0.07 -0.04 2.03 1.50 1lk2B1 PRO 5 HD2 -0.08 0.02 0.13 -0.04 3.68 3.71 1lk2B1 PRO 5 HD3 -0.60 0.17 0.14 -0.04 3.65 3.32 1lk2B1 GLN 6 H -0.06 0.63 0.31 -0.55 8.47 8.82 1lk2B1 GLN 6 HA -0.02 0.09 0.72 -0.75 4.36 4.40 1lk2B1 GLN 6 HB2 -0.08 -0.06 0.10 -0.04 2.15 2.06 1lk2B1 GLN 6 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 1lk2B1 GLN 6 HG2 -0.02 0.14 -0.02 -0.04 2.40 2.45 1lk2B1 GLN 6 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 1lk2B1 GLN 6 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1lk2B1 GLN 6 HE22 0.00 0.11 -0.11 -0.04 7.69 7.65 1lk2B1 ILE 7 H 0.00 0.22 0.10 -0.55 8.25 8.02 1lk2B1 ILE 7 HA -0.00 0.26 0.97 -0.75 4.18 4.65 1lk2B1 ILE 7 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 1lk2B1 ILE 7 HG12 -0.09 0.00 -0.25 -0.04 1.49 1.12 1lk2B1 ILE 7 HG13 -0.06 -0.03 -0.65 -0.04 1.21 0.43 1lk2B1 ILE 7 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.65 1lk2B1 ILE 7 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.68 1lk2B1 GLN 8 H 0.12 0.64 0.26 -0.55 8.47 8.94 1lk2B1 GLN 8 HA 0.16 0.13 0.87 -0.75 4.36 4.75 1lk2B1 GLN 8 HB2 0.34 0.00 0.11 -0.04 2.15 2.56 1lk2B1 GLN 8 HB3 0.27 0.01 -0.05 -0.04 2.02 2.21 1lk2B1 GLN 8 HG2 0.10 0.04 -0.12 -0.04 2.40 2.38 1lk2B1 GLN 8 HG3 0.09 -0.07 -0.45 -0.04 2.39 1.92 1lk2B1 GLN 8 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 1lk2B1 GLN 8 HE22 0.05 -0.00 -0.12 -0.04 7.69 7.58 1lk2B1 VAL 9 H 0.22 0.24 0.17 -0.55 8.24 8.32 1lk2B1 VAL 9 HA -0.04 0.42 1.05 -0.75 4.13 4.81 1lk2B1 VAL 9 HB 0.22 0.00 -0.04 -0.04 2.12 2.25 1lk2B1 VAL 9 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1lk2B1 VAL 9 HG23 0.04 0.02 -0.26 -0.04 0.95 0.71 1lk2B1 TYR 10 H -0.38 0.59 0.34 -0.55 8.29 8.30 1lk2B1 TYR 10 HA 0.34 0.05 0.69 -0.75 4.56 4.89 1lk2B1 TYR 10 HB2 0.11 0.12 -0.01 -0.04 3.06 3.24 1lk2B1 TYR 10 HB3 0.13 0.07 -0.16 -0.04 2.98 2.98 1lk2B1 TYR 10 HD2 0.03 0.03 -0.52 -0.04 7.15 6.66 1lk2B1 TYR 10 HE2 0.01 -0.00 -0.16 -0.04 6.85 6.66 1lk2B1 SER 11 H 0.40 0.16 0.15 -0.55 8.46 8.63 1lk2B1 SER 11 HA -0.14 0.27 1.13 -0.75 4.49 5.00 1lk2B1 SER 11 HB2 0.19 -0.05 0.15 -0.04 3.95 4.20 1lk2B1 SER 11 HB3 -0.04 -0.09 0.06 -0.04 3.93 3.81 1lk2B1 ARG 12 H 0.00 0.44 0.35 -0.55 8.46 8.69 1lk2B1 ARG 12 HA -0.03 0.07 0.46 -0.75 4.34 4.09 1lk2B1 ARG 12 HB2 -0.12 -0.00 0.09 -0.04 1.90 1.82 1lk2B1 ARG 12 HB3 -0.12 -0.16 0.23 -0.04 1.80 1.71 1lk2B1 ARG 12 HG2 -0.33 -0.03 -0.05 -0.04 1.67 1.22 1lk2B1 ARG 12 HG3 -1.15 0.05 -0.36 -0.04 1.67 0.17 1lk2B1 ARG 12 HD2 -0.20 0.04 0.06 -0.04 3.22 3.08 1lk2B1 ARG 12 HD3 -0.16 -0.02 -0.02 -0.04 3.22 2.98 1lk2B1 HIS 13 H 0.08 0.01 0.04 -0.55 8.41 8.00 1lk2B1 HIS 13 HA 0.06 0.22 0.87 -0.75 4.63 5.02 1lk2B1 HIS 13 HB2 0.03 -0.02 -0.00 -0.04 3.26 3.22 1lk2B1 HIS 13 HB3 0.03 0.11 0.04 -0.04 3.20 3.34 1lk2B1 HIS 13 HD2 0.00 -0.05 0.06 -0.04 6.97 6.94 1lk2B1 HIS 13 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1lk2B1 PRO 14 HA 0.16 0.08 0.48 -0.51 4.44 4.65 1lk2B1 PRO 14 HB2 0.08 0.01 0.01 -0.04 2.28 2.33 1lk2B1 PRO 14 HB3 0.08 0.04 0.08 -0.04 2.02 2.19 1lk2B1 PRO 14 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 1lk2B1 PRO 14 HG3 0.08 0.04 0.07 -0.04 2.03 2.19 1lk2B1 PRO 14 HD2 0.16 0.07 0.19 -0.04 3.68 4.06 1lk2B1 PRO 14 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 1lk2B1 PRO 15 HA 0.15 0.07 0.37 -0.51 4.44 4.52 1lk2B1 PRO 15 HB2 0.30 -0.03 -0.09 -0.04 2.28 2.42 1lk2B1 PRO 15 HB3 0.67 -0.01 0.07 -0.04 2.02 2.71 1lk2B1 PRO 15 HG2 0.11 0.02 0.13 -0.04 2.03 2.25 1lk2B1 PRO 15 HG3 0.25 -0.02 0.13 -0.04 2.03 2.35 1lk2B1 PRO 15 HD2 0.15 0.09 0.25 -0.04 3.68 4.13 1lk2B1 PRO 15 HD3 0.35 0.13 0.25 -0.04 3.65 4.34 1lk2B1 GLU 16 H 0.03 0.30 0.14 -0.55 8.60 8.52 1lk2B1 GLU 16 HA 0.03 0.08 0.67 -0.75 4.29 4.32 1lk2B1 GLU 16 HB2 0.02 0.07 -0.06 -0.04 2.09 2.08 1lk2B1 GLU 16 HB3 -0.01 0.01 0.08 -0.04 1.99 2.02 1lk2B1 GLU 16 HG2 -0.01 0.07 -0.21 -0.04 2.34 2.15 1lk2B1 GLU 16 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27 1lk2B1 ASN 17 H 0.03 0.11 0.02 -0.55 8.53 8.14 1lk2B1 ASN 17 HA 0.03 0.18 0.26 -0.75 4.76 4.47 1lk2B1 ASN 17 HB2 0.02 0.01 0.10 -0.04 2.88 2.97 1lk2B1 ASN 17 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1lk2B1 ASN 17 HD21 0.04 0.05 -0.07 -0.04 7.03 7.00 1lk2B1 ASN 17 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 1lk2B1 GLY 18 H -0.02 0.68 0.27 -0.55 8.43 8.82 1lk2B1 GLY 18 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1lk2B1 GLY 18 HA3 -0.01 0.05 0.51 -0.51 4.01 4.05 1lk2B1 LYS 19 H -0.06 0.52 -0.17 -0.55 8.42 8.16 1lk2B1 LYS 19 HA -0.05 0.16 0.92 -0.75 4.32 4.59 1lk2B1 LYS 19 HB2 -0.04 -0.04 -0.06 -0.04 1.87 1.68 1lk2B1 LYS 19 HB3 -0.06 0.02 0.15 -0.04 1.79 1.86 1lk2B1 LYS 19 HG2 -0.09 0.17 -0.13 -0.04 1.46 1.37 1lk2B1 LYS 19 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 1lk2B1 LYS 19 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1lk2B1 LYS 19 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 1lk2B1 LYS 19 HE2 -0.18 0.03 -0.01 -0.04 2.99 2.79 1lk2B1 LYS 19 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 1lk2B1 PRO 20 HA -0.13 0.10 0.55 -0.51 4.44 4.45 1lk2B1 PRO 20 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 1lk2B1 PRO 20 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 1lk2B1 PRO 20 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1lk2B1 PRO 20 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1lk2B1 PRO 20 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 1lk2B1 PRO 20 HD3 -0.05 0.30 0.27 -0.04 3.65 4.13 1lk2B1 ASN 21 H -0.10 0.43 0.46 -0.55 8.53 8.77 1lk2B1 ASN 21 HA 0.13 0.06 0.72 -0.75 4.76 4.91 1lk2B1 ASN 21 HB2 -0.21 0.22 -0.32 -0.04 2.88 2.53 1lk2B1 ASN 21 HB3 -0.50 -0.03 -0.02 -0.04 2.79 2.20 1lk2B1 ASN 21 HD21 0.18 0.48 -0.14 -0.04 7.03 7.52 1lk2B1 ASN 21 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.56 1lk2B1 ILE 22 H 0.13 0.12 0.27 -0.55 8.25 8.22 1lk2B1 ILE 22 HA 0.09 0.26 0.97 -0.75 4.18 4.75 1lk2B1 ILE 22 HB -0.04 -0.10 0.12 -0.04 1.89 1.83 1lk2B1 ILE 22 HG12 0.04 0.04 -0.09 -0.04 1.49 1.45 1lk2B1 ILE 22 HG13 0.06 -0.08 -0.38 -0.04 1.21 0.77 1lk2B1 ILE 22 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 1lk2B1 ILE 22 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 1lk2B1 LEU 23 H -0.24 0.73 0.31 -0.55 8.37 8.62 1lk2B1 LEU 23 HA -0.63 0.16 0.94 -0.75 4.35 4.06 1lk2B1 LEU 23 HB2 -2.30 -0.04 -0.08 -0.04 1.64 -0.82 1lk2B1 LEU 23 HB3 -0.78 0.00 0.01 -0.04 1.64 0.83 1lk2B1 LEU 23 HG -0.63 0.09 -0.23 -0.04 1.64 0.82 1lk2B1 LEU 23 HD13 -1.49 0.01 -0.17 -0.04 0.93 -0.77 1lk2B1 LEU 23 HD23 -0.80 -0.02 -0.16 -0.04 0.89 -0.13 1lk2B1 ASN 24 H -0.53 0.60 0.35 -0.55 8.53 8.40 1lk2B1 ASN 24 HA -0.24 0.28 1.09 -0.75 4.76 5.13 1lk2B1 ASN 24 HB2 -1.43 0.07 0.09 -0.04 2.88 1.56 1lk2B1 ASN 24 HB3 -0.65 -0.01 -0.08 -0.04 2.79 2.00 1lk2B1 ASN 24 HD21 -0.13 -0.07 -0.22 -0.04 7.03 6.57 1lk2B1 ASN 24 HD22 -0.27 0.20 -0.19 -0.04 7.74 7.44 1lk2B1 CYS 25 H -0.13 0.78 0.33 -0.55 8.50 8.93 1lk2B1 CYS 25 HA -0.08 0.32 0.88 -0.75 4.58 4.95 1lk2B1 CYS 25 HB2 -0.09 -0.02 -0.08 -0.04 2.97 2.73 1lk2B1 CYS 25 HB3 -0.06 -0.05 0.13 -0.04 2.97 2.95 1lk2B1 TYR 26 H 0.21 0.70 0.26 -0.55 8.29 8.91 1lk2B1 TYR 26 HA 0.08 0.20 0.96 -0.75 4.56 5.05 1lk2B1 TYR 26 HB2 0.30 -0.03 0.00 -0.04 3.06 3.29 1lk2B1 TYR 26 HB3 0.23 -0.05 0.11 -0.04 2.98 3.24 1lk2B1 TYR 26 HD2 0.14 0.03 -0.16 -0.04 7.15 7.13 1lk2B1 TYR 26 HE2 0.19 0.03 -0.15 -0.04 6.85 6.88 1lk2B1 VAL 27 H 0.04 0.73 0.36 -0.55 8.24 8.82 1lk2B1 VAL 27 HA -0.07 0.29 0.94 -0.75 4.13 4.54 1lk2B1 VAL 27 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 1lk2B1 VAL 27 HG13 -0.33 0.00 -0.16 -0.04 0.97 0.44 1lk2B1 VAL 27 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.61 1lk2B1 THR 28 H -0.12 0.65 0.37 -0.55 8.28 8.63 1lk2B1 THR 28 HA -0.44 0.29 1.28 -0.75 4.39 4.77 1lk2B1 THR 28 HB -1.53 -0.07 0.07 -0.04 4.32 2.75 1lk2B1 THR 28 HG23 -0.72 0.02 -0.36 -0.04 1.22 0.11 1lk2B1 GLN 29 H -1.03 0.20 0.11 -0.55 8.47 7.20 1lk2B1 GLN 29 HA -0.14 -0.08 0.21 -0.75 4.36 3.60 1lk2B1 GLN 29 HB2 -0.09 0.13 -0.11 -0.04 2.15 2.04 1lk2B1 GLN 29 HB3 -0.03 0.01 0.14 -0.04 2.02 2.10 1lk2B1 GLN 29 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 1lk2B1 GLN 29 HG3 -0.31 -0.08 -0.18 -0.04 2.39 1.78 1lk2B1 GLN 29 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 1lk2B1 GLN 29 HE22 0.08 -0.02 -0.06 -0.04 7.69 7.65 1lk2B1 PHE 30 H -0.25 0.32 -0.04 -0.55 8.34 7.82 1lk2B1 PHE 30 HA -0.03 0.35 0.67 -0.75 4.62 4.86 1lk2B1 PHE 30 HB2 -0.50 0.08 -0.04 -0.04 3.15 2.65 1lk2B1 PHE 30 HB3 -0.26 -0.05 -0.29 -0.04 3.06 2.42 1lk2B1 PHE 30 HD2 -0.12 0.10 -0.37 -0.04 7.28 6.85 1lk2B1 PHE 30 HE2 -0.12 0.17 -0.19 -0.04 7.38 7.20 1lk2B1 PHE 30 HZ -0.02 -0.03 -0.18 -0.04 7.32 7.05 1lk2B1 HIS 31 H 0.33 0.61 0.24 -0.55 8.41 9.05 1lk2B1 HIS 31 HA 0.31 -0.00 0.26 -0.75 4.63 4.45 1lk2B1 HIS 31 HB2 0.15 -0.03 -0.33 -0.04 3.26 3.02 1lk2B1 HIS 31 HB3 0.16 -0.02 -0.14 -0.04 3.20 3.16 1lk2B1 HIS 31 HD2 0.09 0.13 -0.07 -0.04 6.97 7.07 1lk2B1 HIS 31 HE1 0.09 -0.05 0.04 -0.04 7.75 7.78 1lk2B1 PRO 32 HA -0.07 0.12 0.32 -0.51 4.44 4.30 1lk2B1 PRO 32 HB2 0.02 -0.06 0.12 -0.04 2.28 2.32 1lk2B1 PRO 32 HB3 0.12 0.08 0.15 -0.04 2.02 2.32 1lk2B1 PRO 32 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.98 1lk2B1 PRO 32 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 1lk2B1 PRO 32 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 1lk2B1 PRO 32 HD3 0.14 0.18 0.34 -0.04 3.65 4.27 1lk2B1 PRO 33 HA -0.33 0.15 0.42 -0.51 4.44 4.17 1lk2B1 PRO 33 HB2 -0.47 0.01 -0.04 -0.04 2.28 1.75 1lk2B1 PRO 33 HB3 -1.97 0.05 0.08 -0.04 2.02 0.14 1lk2B1 PRO 33 HG2 -0.16 -0.00 0.08 -0.04 2.03 1.90 1lk2B1 PRO 33 HG3 -0.25 0.06 0.07 -0.04 2.03 1.87 1lk2B1 PRO 33 HD2 -0.10 0.09 0.23 -0.04 3.68 3.85 1lk2B1 PRO 33 HD3 -0.41 0.17 0.17 -0.04 3.65 3.54 1lk2B1 HIS 34 H 0.06 0.03 -0.17 -0.55 8.41 7.78 1lk2B1 HIS 34 HA -0.04 0.04 0.40 -0.75 4.63 4.28 1lk2B1 HIS 34 HB2 -0.05 -0.02 0.08 -0.04 3.26 3.23 1lk2B1 HIS 34 HB3 -0.07 -0.04 0.06 -0.04 3.20 3.11 1lk2B1 HIS 34 HD2 -0.07 -0.05 -0.22 -0.04 6.97 6.58 1lk2B1 HIS 34 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1lk2B1 ILE 35 H -0.48 0.24 0.27 -0.55 8.25 7.72 1lk2B1 ILE 35 HA -0.25 0.19 0.74 -0.75 4.18 4.11 1lk2B1 ILE 35 HB -0.24 0.14 -0.48 -0.04 1.89 1.28 1lk2B1 ILE 35 HG12 -0.31 -0.05 -0.15 -0.04 1.49 0.94 1lk2B1 ILE 35 HG13 -0.21 0.17 0.10 -0.04 1.21 1.23 1lk2B1 ILE 35 HG23 -0.20 -0.02 -0.16 -0.04 0.93 0.51 1lk2B1 ILE 35 HD13 -1.08 -0.01 -0.15 -0.04 0.88 -0.40 1lk2B1 GLU 36 H -0.18 0.58 0.34 -0.55 8.60 8.79 1lk2B1 GLU 36 HA -0.14 0.16 0.93 -0.75 4.29 4.49 1lk2B1 GLU 36 HB2 -0.08 0.00 0.15 -0.04 2.09 2.12 1lk2B1 GLU 36 HB3 -0.07 0.00 -0.00 -0.04 1.99 1.88 1lk2B1 GLU 36 HG2 -0.12 0.10 -0.06 -0.04 2.34 2.22 1lk2B1 GLU 36 HG3 -0.15 -0.02 -0.24 -0.04 2.34 1.89 1lk2B1 ILE 37 H -0.08 0.26 0.14 -0.55 8.25 8.01 1lk2B1 ILE 37 HA -0.09 0.29 1.00 -0.75 4.18 4.63 1lk2B1 ILE 37 HB -0.06 -0.01 0.03 -0.04 1.89 1.80 1lk2B1 ILE 37 HG12 -0.15 0.04 -0.19 -0.04 1.49 1.15 1lk2B1 ILE 37 HG13 -0.15 -0.13 -0.64 -0.04 1.21 0.24 1lk2B1 ILE 37 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1lk2B1 ILE 37 HD13 -0.09 0.02 -0.16 -0.04 0.88 0.60 1lk2B1 GLN 38 H -0.07 0.66 0.31 -0.55 8.47 8.84 1lk2B1 GLN 38 HA -0.05 0.17 0.91 -0.75 4.36 4.63 1lk2B1 GLN 38 HB2 -0.05 -0.06 -0.02 -0.04 2.15 1.98 1lk2B1 GLN 38 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.95 1lk2B1 GLN 38 HG2 -0.04 0.04 -0.11 -0.04 2.40 2.25 1lk2B1 GLN 38 HG3 -0.05 -0.04 -0.33 -0.04 2.39 1.93 1lk2B1 GLN 38 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.82 1lk2B1 GLN 38 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 1lk2B1 MET 39 H -0.05 0.21 0.17 -0.55 8.47 8.26 1lk2B1 MET 39 HA -0.05 0.29 1.07 -0.75 4.52 5.07 1lk2B1 MET 39 HB2 -0.05 -0.01 0.06 -0.04 2.15 2.11 1lk2B1 MET 39 HB3 -0.06 0.04 -0.01 -0.04 2.03 1.95 1lk2B1 MET 39 HG2 -0.08 0.04 -0.15 -0.04 2.63 2.40 1lk2B1 MET 39 HG3 -0.07 -0.06 -0.18 -0.04 2.56 2.21 1lk2B1 MET 39 HE3 -0.22 0.00 -0.35 -0.04 2.10 1.49 1lk2B1 LEU 40 H -0.02 0.69 0.30 -0.55 8.37 8.80 1lk2B1 LEU 40 HA -0.02 0.32 0.76 -0.75 4.35 4.67 1lk2B1 LEU 40 HB2 -0.04 -0.10 -0.10 -0.04 1.64 1.36 1lk2B1 LEU 40 HB3 -0.03 -0.08 -0.38 -0.04 1.64 1.11 1lk2B1 LEU 40 HG -0.05 -0.00 -0.48 -0.04 1.64 1.07 1lk2B1 LEU 40 HD13 -0.06 0.01 -0.26 -0.04 0.93 0.58 1lk2B1 LEU 40 HD23 -0.03 0.06 -0.49 -0.04 0.89 0.38 1lk2B1 LYS 41 H -0.03 0.77 0.20 -0.55 8.42 8.80 1lk2B1 LYS 41 HA -0.46 0.25 0.96 -0.75 4.32 4.31 1lk2B1 LYS 41 HB2 0.02 0.00 0.02 -0.04 1.87 1.87 1lk2B1 LYS 41 HB3 -0.03 0.07 0.13 -0.04 1.79 1.91 1lk2B1 LYS 41 HG2 -0.15 -0.01 -0.23 -0.04 1.46 1.03 1lk2B1 LYS 41 HG3 -0.54 -0.00 -0.01 -0.04 1.46 0.86 1lk2B1 LYS 41 HD2 0.17 0.01 -0.03 -0.04 1.69 1.80 1lk2B1 LYS 41 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1lk2B1 LYS 41 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1lk2B1 LYS 41 HE3 0.14 -0.02 -0.03 -0.04 2.99 3.03 1lk2B1 ASN 42 H -0.21 0.70 0.22 -0.55 8.53 8.70 1lk2B1 ASN 42 HA -0.03 0.00 0.31 -0.75 4.76 4.29 1lk2B1 ASN 42 HB2 -0.05 0.13 -0.03 -0.04 2.88 2.89 1lk2B1 ASN 42 HB3 -0.02 0.02 0.22 -0.04 2.79 2.97 1lk2B1 ASN 42 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 1lk2B1 ASN 42 HD22 -0.04 0.06 -0.04 -0.04 7.74 7.68 1lk2B1 GLY 43 H -0.01 0.05 -0.51 -0.55 8.43 7.41 1lk2B1 GLY 43 HA2 0.01 -0.03 0.11 -0.51 4.01 3.58 1lk2B1 GLY 43 HA3 0.01 0.11 0.34 -0.51 4.01 3.95 1lk2B1 LYS 44 H -0.03 0.54 -0.49 -0.55 8.42 7.89 1lk2B1 LYS 44 HA -0.01 0.12 0.84 -0.75 4.32 4.51 1lk2B1 LYS 44 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.83 1lk2B1 LYS 44 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1lk2B1 LYS 44 HG2 -0.01 0.18 -0.10 -0.04 1.46 1.49 1lk2B1 LYS 44 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 1lk2B1 LYS 44 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1lk2B1 LYS 44 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1lk2B1 LYS 44 HE2 -0.00 0.05 0.00 -0.04 2.99 3.00 1lk2B1 LYS 44 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1lk2B1 LYS 45 H -0.01 0.12 0.10 -0.55 8.42 8.07 1lk2B1 LYS 45 HA -0.02 0.13 0.46 -0.75 4.32 4.14 1lk2B1 LYS 45 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.88 1lk2B1 LYS 45 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.78 1lk2B1 LYS 45 HG2 -0.02 0.06 -0.38 -0.04 1.46 1.08 1lk2B1 LYS 45 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1lk2B1 LYS 45 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1lk2B1 LYS 45 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1lk2B1 LYS 45 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1lk2B1 LYS 45 HE3 -0.02 0.04 0.03 -0.04 2.99 2.99 1lk2B1 ILE 46 H -0.01 0.61 0.38 -0.55 8.25 8.68 1lk2B1 ILE 46 HA 0.01 0.12 0.67 -0.75 4.18 4.22 1lk2B1 ILE 46 HB -0.01 -0.07 0.08 -0.04 1.89 1.85 1lk2B1 ILE 46 HG12 0.06 0.01 -0.06 -0.04 1.49 1.47 1lk2B1 ILE 46 HG13 0.02 0.00 -0.12 -0.04 1.21 1.07 1lk2B1 ILE 46 HG23 0.01 0.04 -0.11 -0.04 0.93 0.84 1lk2B1 ILE 46 HD13 0.11 -0.02 -0.29 -0.04 0.88 0.64 1lk2B1 PRO 47 HA -0.01 0.05 0.56 -0.51 4.44 4.53 1lk2B1 PRO 47 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 1lk2B1 PRO 47 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1lk2B1 PRO 47 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 1lk2B1 PRO 47 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1lk2B1 PRO 47 HD2 0.01 0.06 0.23 -0.04 3.68 3.95 1lk2B1 PRO 47 HD3 0.00 0.28 0.28 -0.04 3.65 4.17 1lk2B1 LYS 48 H -0.02 0.11 0.18 -0.55 8.42 8.13 1lk2B1 LYS 48 HA -0.03 0.02 0.35 -0.75 4.32 3.91 1lk2B1 LYS 48 HB2 -0.02 0.22 -0.13 -0.04 1.87 1.90 1lk2B1 LYS 48 HB3 -0.03 -0.02 0.19 -0.04 1.79 1.89 1lk2B1 LYS 48 HG2 -0.01 -0.09 -0.18 -0.04 1.46 1.14 1lk2B1 LYS 48 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 1lk2B1 LYS 48 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 1lk2B1 LYS 48 HD3 -0.02 0.00 0.06 -0.04 1.68 1.69 1lk2B1 LYS 48 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1lk2B1 LYS 48 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1lk2B1 VAL 49 H -0.05 0.06 -0.23 -0.55 8.24 7.47 1lk2B1 VAL 49 HA -0.11 0.12 0.58 -0.75 4.13 3.97 1lk2B1 VAL 49 HB -0.06 -0.05 0.10 -0.04 2.12 2.07 1lk2B1 VAL 49 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 1lk2B1 VAL 49 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 1lk2B1 GLU 50 H -0.29 0.59 0.42 -0.55 8.60 8.77 1lk2B1 GLU 50 HA -0.14 0.10 0.87 -0.75 4.29 4.37 1lk2B1 GLU 50 HB2 -0.96 -0.02 0.16 -0.04 2.09 1.23 1lk2B1 GLU 50 HB3 -0.27 0.01 -0.02 -0.04 1.99 1.67 1lk2B1 GLU 50 HG2 -0.11 0.01 0.00 -0.04 2.34 2.20 1lk2B1 GLU 50 HG3 -0.18 0.10 0.10 -0.04 2.34 2.33 1lk2B1 MET 51 H -0.06 0.17 0.22 -0.55 8.47 8.25 1lk2B1 MET 51 HA 0.00 0.35 1.09 -0.75 4.52 5.20 1lk2B1 MET 51 HB2 0.00 -0.05 0.17 -0.04 2.15 2.23 1lk2B1 MET 51 HB3 0.03 0.02 0.07 -0.04 2.03 2.11 1lk2B1 MET 51 HG2 -0.03 0.00 -0.02 -0.04 2.63 2.54 1lk2B1 MET 51 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1lk2B1 MET 51 HE3 0.02 0.03 -0.11 -0.04 2.10 1.99 1lk2B1 SER 52 H 0.11 0.75 0.39 -0.55 8.46 9.17 1lk2B1 SER 52 HA 0.08 0.11 0.74 -0.75 4.49 4.67 1lk2B1 SER 52 HB2 0.11 -0.09 0.12 -0.04 3.95 4.05 1lk2B1 SER 52 HB3 0.18 0.07 -0.31 -0.04 3.93 3.82 1lk2B1 ASP 53 H 0.07 0.16 0.16 -0.55 8.40 8.24 1lk2B1 ASP 53 HA 0.06 0.07 0.32 -0.75 4.63 4.32 1lk2B1 ASP 53 HB2 0.13 0.06 -0.27 -0.04 2.71 2.59 1lk2B1 ASP 53 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 1lk2B1 MET 54 H 0.09 -0.01 -0.16 -0.55 8.47 7.85 1lk2B1 MET 54 HA 0.18 0.40 0.92 -0.75 4.52 5.26 1lk2B1 MET 54 HB2 0.13 -0.04 0.08 -0.04 2.15 2.27 1lk2B1 MET 54 HB3 0.10 -0.07 0.10 -0.04 2.03 2.12 1lk2B1 MET 54 HG2 0.23 0.06 -0.09 -0.04 2.63 2.79 1lk2B1 MET 54 HG3 0.22 0.06 0.10 -0.04 2.56 2.90 1lk2B1 MET 54 HE3 0.39 0.00 -0.04 -0.04 2.10 2.40 1lk2B1 SER 55 H 0.16 0.62 0.46 -0.55 8.46 9.15 1lk2B1 SER 55 HA -0.25 0.07 0.55 -0.75 4.49 4.10 1lk2B1 SER 55 HB2 -0.23 -0.03 0.14 -0.04 3.95 3.79 1lk2B1 SER 55 HB3 -0.08 0.05 -0.30 -0.04 3.93 3.56 1lk2B1 PHE 56 H -0.56 0.23 0.20 -0.55 8.34 7.66 1lk2B1 PHE 56 HA -0.09 0.27 0.69 -0.75 4.62 4.73 1lk2B1 PHE 56 HB2 -0.17 -0.02 -0.10 -0.04 3.15 2.81 1lk2B1 PHE 56 HB3 -0.50 0.10 -0.14 -0.04 3.06 2.48 1lk2B1 PHE 56 HD2 -0.17 0.06 -0.18 -0.04 7.28 6.95 1lk2B1 PHE 56 HE2 0.22 -0.01 -0.05 -0.04 7.38 7.49 1lk2B1 PHE 56 HZ 0.13 -0.02 -0.03 -0.04 7.32 7.36 1lk2B1 SER 57 H 0.05 0.46 0.12 -0.55 8.46 8.54 1lk2B1 SER 57 HA -0.24 0.19 0.64 -0.75 4.49 4.33 1lk2B1 SER 57 HB2 -0.10 -0.08 0.17 -0.04 3.95 3.91 1lk2B1 SER 57 HB3 -0.18 0.09 0.04 -0.04 3.93 3.83 1lk2B1 LYS 58 H -0.18 0.16 0.16 -0.55 8.42 8.00 1lk2B1 LYS 58 HA -0.47 0.15 0.42 -0.75 4.32 3.67 1lk2B1 LYS 58 HB2 -0.15 -0.02 0.11 -0.04 1.87 1.77 1lk2B1 LYS 58 HB3 -0.20 0.05 0.08 -0.04 1.79 1.68 1lk2B1 LYS 58 HG2 -0.21 0.05 0.05 -0.04 1.46 1.31 1lk2B1 LYS 58 HG3 -0.16 -0.03 0.10 -0.04 1.46 1.33 1lk2B1 LYS 58 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.58 1lk2B1 LYS 58 HD3 -0.11 0.02 0.03 -0.04 1.68 1.57 1lk2B1 LYS 58 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.89 1lk2B1 LYS 58 HE3 -0.08 0.01 0.01 -0.04 2.99 2.89 1lk2B1 ASP 59 H -0.14 -0.00 -0.27 -0.55 8.40 7.43 1lk2B1 ASP 59 HA -0.12 0.24 0.74 -0.75 4.63 4.73 1lk2B1 ASP 59 HB2 0.02 0.08 0.13 -0.04 2.71 2.90 1lk2B1 ASP 59 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1lk2B1 TRP 60 H -0.35 0.43 -0.56 -0.55 7.97 6.94 1lk2B1 TRP 60 HA -0.13 0.10 0.22 -0.75 4.62 4.06 1lk2B1 TRP 60 HB2 -0.14 0.21 0.06 -0.04 3.23 3.31 1lk2B1 TRP 60 HB3 -0.22 -0.05 0.12 -0.04 3.23 3.04 1lk2B1 TRP 60 HD1 -0.07 0.05 -0.23 -0.04 7.22 6.93 1lk2B1 TRP 60 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 1lk2B1 TRP 60 HE3 -0.49 -0.01 -0.01 -0.04 7.59 7.04 1lk2B1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 1lk2B1 TRP 60 HZ3 0.10 -0.03 -0.02 -0.04 7.13 7.13 1lk2B1 TRP 60 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.13 1lk2B1 SER 61 H 0.08 -0.10 -0.44 -0.55 8.46 7.45 1lk2B1 SER 61 HA 0.20 0.27 0.48 -0.75 4.49 4.68 1lk2B1 SER 61 HB2 0.05 0.00 -0.32 -0.04 3.95 3.64 1lk2B1 SER 61 HB3 0.10 0.00 -0.17 -0.04 3.93 3.83 1lk2B1 PHE 62 H -0.09 0.74 0.32 -0.55 8.34 8.75 1lk2B1 PHE 62 HA 0.07 0.24 0.80 -0.75 4.62 4.98 1lk2B1 PHE 62 HB2 -1.70 0.04 0.06 -0.04 3.15 1.51 1lk2B1 PHE 62 HB3 -0.61 0.02 0.02 -0.04 3.06 2.45 1lk2B1 PHE 62 HD2 -0.16 0.12 0.07 -0.04 7.28 7.27 1lk2B1 PHE 62 HE2 -0.37 -0.04 0.00 -0.04 7.38 6.93 1lk2B1 PHE 62 HZ -0.17 -0.05 0.01 -0.04 7.32 7.08 1lk2B1 TYR 63 H 0.26 0.62 0.45 -0.55 8.29 9.07 1lk2B1 TYR 63 HA -0.05 0.24 1.00 -0.75 4.56 5.00 1lk2B1 TYR 63 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 1lk2B1 TYR 63 HB3 -0.10 0.05 -0.03 -0.04 2.98 2.86 1lk2B1 TYR 63 HD2 -0.16 0.06 -0.32 -0.04 7.15 6.70 1lk2B1 TYR 63 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.66 1lk2B1 ILE 64 H 0.09 0.57 0.36 -0.55 8.25 8.72 1lk2B1 ILE 64 HA 0.26 0.21 0.46 -0.75 4.18 4.36 1lk2B1 ILE 64 HB 0.25 0.05 -0.14 -0.04 1.89 2.02 1lk2B1 ILE 64 HG12 0.13 0.05 -0.06 -0.04 1.49 1.57 1lk2B1 ILE 64 HG13 0.16 0.03 0.02 -0.04 1.21 1.38 1lk2B1 ILE 64 HG23 0.20 0.00 -0.13 -0.04 0.93 0.96 1lk2B1 ILE 64 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.89 1lk2B1 LEU 65 H 0.23 0.67 0.26 -0.55 8.37 8.98 1lk2B1 LEU 65 HA 0.29 0.21 1.07 -0.75 4.35 5.16 1lk2B1 LEU 65 HB2 0.19 -0.02 -0.05 -0.04 1.64 1.72 1lk2B1 LEU 65 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.71 1lk2B1 LEU 65 HG 0.15 0.04 -0.40 -0.04 1.64 1.40 1lk2B1 LEU 65 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.71 1lk2B1 LEU 65 HD23 -0.12 -0.02 -0.16 -0.04 0.89 0.55 1lk2B1 ALA 66 H 0.07 0.73 0.38 -0.55 8.40 9.04 1lk2B1 ALA 66 HA -0.01 0.32 0.89 -0.75 4.34 4.78 1lk2B1 ALA 66 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.36 1lk2B1 HIS 67 H -0.23 0.63 0.32 -0.55 8.41 8.59 1lk2B1 HIS 67 HA -0.16 0.29 0.88 -0.75 4.63 4.88 1lk2B1 HIS 67 HB2 -0.12 -0.01 0.04 -0.04 3.26 3.14 1lk2B1 HIS 67 HB3 -0.12 -0.00 -0.15 -0.04 3.20 2.88 1lk2B1 HIS 67 HD2 -0.03 -0.01 -0.30 -0.04 6.97 6.58 1lk2B1 HIS 67 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1lk2B1 THR 68 H -0.07 0.59 0.37 -0.55 8.28 8.62 1lk2B1 THR 68 HA -0.05 0.09 0.74 -0.75 4.39 4.41 1lk2B1 THR 68 HB -0.09 -0.00 -0.21 -0.04 4.32 3.97 1lk2B1 THR 68 HG23 -0.15 -0.01 -0.17 -0.04 1.22 0.85 1lk2B1 GLU 69 H 0.01 0.15 0.20 -0.55 8.60 8.41 1lk2B1 GLU 69 HA 0.08 0.20 0.87 -0.75 4.29 4.68 1lk2B1 GLU 69 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 1lk2B1 GLU 69 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 1lk2B1 GLU 69 HG2 0.05 0.05 0.07 -0.04 2.34 2.46 1lk2B1 GLU 69 HG3 0.04 -0.05 0.09 -0.04 2.34 2.38 1lk2B1 PHE 70 H 0.17 0.63 0.31 -0.55 8.34 8.90 1lk2B1 PHE 70 HA -0.06 0.10 0.45 -0.75 4.62 4.36 1lk2B1 PHE 70 HB2 -0.23 -0.02 -0.03 -0.04 3.15 2.83 1lk2B1 PHE 70 HB3 -0.26 0.09 -0.35 -0.04 3.06 2.50 1lk2B1 PHE 70 HD2 -0.77 -0.01 -0.33 -0.04 7.28 6.13 1lk2B1 PHE 70 HE2 -0.74 0.00 -0.26 -0.04 7.38 6.34 1lk2B1 PHE 70 HZ -1.10 0.02 -0.11 -0.04 7.32 6.09 1lk2B1 THR 71 H -0.00 0.21 -0.01 -0.55 8.28 7.93 1lk2B1 THR 71 HA -0.34 0.33 0.73 -0.75 4.39 4.35 1lk2B1 THR 71 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 1lk2B1 THR 71 HG23 -0.06 0.02 -0.35 -0.04 1.22 0.79 1lk2B1 PRO 72 HA 0.17 0.02 0.38 -0.51 4.44 4.50 1lk2B1 PRO 72 HB2 0.18 0.02 -0.18 -0.04 2.28 2.27 1lk2B1 PRO 72 HB3 0.30 0.03 0.01 -0.04 2.02 2.31 1lk2B1 PRO 72 HG2 -0.10 0.08 -0.08 -0.04 2.03 1.89 1lk2B1 PRO 72 HG3 -0.32 0.02 -0.03 -0.04 2.03 1.67 1lk2B1 PRO 72 HD2 -0.41 0.45 0.18 -0.04 3.68 3.85 1lk2B1 PRO 72 HD3 -1.54 0.10 -0.13 -0.04 3.65 2.04 1lk2B1 THR 73 H 0.25 0.20 0.20 -0.55 8.28 8.38 1lk2B1 THR 73 HA 0.07 0.15 0.72 -0.75 4.39 4.58 1lk2B1 THR 73 HB 0.06 -0.05 0.19 -0.04 4.32 4.48 1lk2B1 THR 73 HG23 0.07 0.06 -0.08 -0.04 1.22 1.23 1lk2B1 GLU 74 H 0.06 0.16 0.14 -0.55 8.60 8.41 1lk2B1 GLU 74 HA 0.06 0.11 0.25 -0.75 4.29 3.96 1lk2B1 GLU 74 HB2 0.03 0.00 0.13 -0.04 2.09 2.22 1lk2B1 GLU 74 HB3 0.03 -0.03 0.12 -0.04 1.99 2.07 1lk2B1 GLU 74 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 1lk2B1 GLU 74 HG3 0.02 0.03 -0.14 -0.04 2.34 2.20 1lk2B1 THR 75 H 0.07 -0.05 -0.14 -0.55 8.28 7.60 1lk2B1 THR 75 HA 0.05 0.34 0.94 -0.75 4.39 4.97 1lk2B1 THR 75 HB 0.02 0.03 0.11 -0.04 4.32 4.44 1lk2B1 THR 75 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1lk2B1 ASP 76 H 0.12 -0.03 -0.15 -0.55 8.40 7.80 1lk2B1 ASP 76 HA 0.02 0.09 0.75 -0.75 4.63 4.74 1lk2B1 ASP 76 HB2 0.26 -0.09 0.08 -0.04 2.71 2.92 1lk2B1 ASP 76 HB3 -0.09 0.07 -0.03 -0.04 2.70 2.61 1lk2B1 THR 77 H -0.05 0.09 0.22 -0.55 8.28 7.99 1lk2B1 THR 77 HA 0.24 0.27 0.97 -0.75 4.39 5.11 1lk2B1 THR 77 HB 0.19 0.04 0.05 -0.04 4.32 4.56 1lk2B1 THR 77 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 1lk2B1 TYR 78 H 0.46 0.29 0.25 -0.55 8.29 8.74 1lk2B1 TYR 78 HA 0.09 0.38 1.10 -0.75 4.56 5.37 1lk2B1 TYR 78 HB2 0.22 -0.05 0.05 -0.04 3.06 3.24 1lk2B1 TYR 78 HB3 -0.12 0.05 -0.01 -0.04 2.98 2.86 1lk2B1 TYR 78 HD2 0.17 0.06 -0.17 -0.04 7.15 7.17 1lk2B1 TYR 78 HE2 0.19 -0.01 -0.13 -0.04 6.85 6.85 1lk2B1 ALA 79 H 0.07 0.56 0.37 -0.55 8.40 8.85 1lk2B1 ALA 79 HA 0.00 0.18 0.86 -0.75 4.34 4.63 1lk2B1 ALA 79 HB3 -0.37 -0.01 -0.23 -0.04 1.41 0.77 1lk2B1 CYS 80 H -0.11 0.73 0.31 -0.55 8.50 8.88 1lk2B1 CYS 80 HA -0.07 0.28 0.99 -0.75 4.58 5.02 1lk2B1 CYS 80 HB2 -0.06 -0.03 -0.07 -0.04 2.97 2.77 1lk2B1 CYS 80 HB3 -0.05 -0.01 0.10 -0.04 2.97 2.97 1lk2B1 ARG 81 H -0.07 0.71 0.30 -0.55 8.46 8.84 1lk2B1 ARG 81 HA -0.08 0.35 1.01 -0.75 4.34 4.86 1lk2B1 ARG 81 HB2 -0.08 -0.06 -0.15 -0.04 1.90 1.56 1lk2B1 ARG 81 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.69 1lk2B1 ARG 81 HG2 -0.05 -0.00 -0.33 -0.04 1.67 1.25 1lk2B1 ARG 81 HG3 -0.06 0.03 -0.30 -0.04 1.67 1.30 1lk2B1 ARG 81 HD2 -0.05 -0.03 -0.17 -0.04 3.22 2.94 1lk2B1 ARG 81 HD3 -0.04 -0.02 -0.15 -0.04 3.22 2.97 1lk2B1 VAL 82 H -0.07 0.65 0.33 -0.55 8.24 8.60 1lk2B1 VAL 82 HA -0.09 0.39 1.13 -0.75 4.13 4.80 1lk2B1 VAL 82 HB -0.09 -0.00 0.10 -0.04 2.12 2.09 1lk2B1 VAL 82 HG13 -0.18 -0.00 -0.21 -0.04 0.97 0.54 1lk2B1 VAL 82 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.52 1lk2B1 LYS 83 H -0.09 0.62 0.36 -0.55 8.42 8.77 1lk2B1 LYS 83 HA -0.02 0.15 0.90 -0.75 4.32 4.60 1lk2B1 LYS 83 HB2 -0.05 -0.07 0.13 -0.04 1.87 1.84 1lk2B1 LYS 83 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.75 1lk2B1 LYS 83 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.35 1lk2B1 LYS 83 HG3 -0.04 -0.05 -0.27 -0.04 1.46 1.06 1lk2B1 LYS 83 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.51 1lk2B1 LYS 83 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.59 1lk2B1 LYS 83 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 1lk2B1 LYS 83 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.79 1lk2B1 HIS 84 H 0.04 0.38 0.14 -0.55 8.41 8.42 1lk2B1 HIS 84 HA -0.07 0.21 0.72 -0.75 4.63 4.73 1lk2B1 HIS 84 HB2 -0.18 0.04 -0.23 -0.04 3.26 2.85 1lk2B1 HIS 84 HB3 -0.07 -0.04 -0.04 -0.04 3.20 3.00 1lk2B1 HIS 84 HD2 -0.14 0.28 0.05 -0.04 6.97 7.12 1lk2B1 HIS 84 HE1 0.13 0.23 -0.18 -0.04 7.75 7.88 1lk2B1 ASP 85 H -0.66 0.26 0.11 -0.55 8.40 7.57 1lk2B1 ASP 85 HA -0.09 0.12 0.22 -0.75 4.63 4.13 1lk2B1 ASP 85 HB2 -0.30 0.03 0.12 -0.04 2.71 2.52 1lk2B1 ASP 85 HB3 -0.11 0.03 0.03 -0.04 2.70 2.61 1lk2B1 SER 86 H -0.02 0.04 -0.42 -0.55 8.46 7.52 1lk2B1 SER 86 HA 0.06 0.09 0.47 -0.75 4.49 4.35 1lk2B1 SER 86 HB2 0.14 -0.02 -0.04 -0.04 3.95 3.98 1lk2B1 SER 86 HB3 0.28 0.05 -0.13 -0.04 3.93 4.09 1lk2B1 MET 87 H 0.05 0.52 -0.27 -0.55 8.47 8.22 1lk2B1 MET 87 HA 0.03 0.08 0.86 -0.75 4.52 4.73 1lk2B1 MET 87 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1lk2B1 MET 87 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 1lk2B1 MET 87 HG2 0.04 0.05 -0.18 -0.04 2.63 2.50 1lk2B1 MET 87 HG3 0.08 -0.12 -0.21 -0.04 2.56 2.28 1lk2B1 MET 87 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1lk2B1 ALA 88 H 0.01 0.11 0.13 -0.55 8.40 8.10 1lk2B1 ALA 88 HA 0.00 0.09 0.39 -0.75 4.34 4.07 1lk2B1 ALA 88 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1lk2B1 GLU 89 H 0.01 0.09 -0.11 -0.55 8.60 8.03 1lk2B1 GLU 89 HA -0.00 0.19 0.82 -0.75 4.29 4.54 1lk2B1 GLU 89 HB2 0.00 -0.03 -0.00 -0.04 2.09 2.02 1lk2B1 GLU 89 HB3 0.00 0.06 0.07 -0.04 1.99 2.09 1lk2B1 GLU 89 HG2 0.00 0.06 -0.07 -0.04 2.34 2.29 1lk2B1 GLU 89 HG3 0.00 -0.12 -0.33 -0.04 2.34 1.84 1lk2B1 PRO 90 HA -0.02 0.21 0.61 -0.51 4.44 4.73 1lk2B1 PRO 90 HB2 -0.02 -0.04 -0.11 -0.04 2.28 2.07 1lk2B1 PRO 90 HB3 -0.03 0.01 -0.13 -0.04 2.02 1.83 1lk2B1 PRO 90 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 1lk2B1 PRO 90 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.01 1lk2B1 PRO 90 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1lk2B1 PRO 90 HD3 -0.01 0.17 0.18 -0.04 3.65 3.96 1lk2B1 LYS 91 H -0.03 0.63 0.38 -0.55 8.42 8.84 1lk2B1 LYS 91 HA -0.02 0.15 0.93 -0.75 4.32 4.63 1lk2B1 LYS 91 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 1lk2B1 LYS 91 HB3 -0.03 -0.01 0.17 -0.04 1.79 1.88 1lk2B1 LYS 91 HG2 -0.02 -0.04 -0.26 -0.04 1.46 1.11 1lk2B1 LYS 91 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1lk2B1 LYS 91 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 1lk2B1 LYS 91 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1lk2B1 LYS 91 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1lk2B1 LYS 91 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1lk2B1 THR 92 H -0.03 0.23 0.12 -0.55 8.28 8.05 1lk2B1 THR 92 HA -0.13 0.26 0.95 -0.75 4.39 4.72 1lk2B1 THR 92 HB -0.08 0.00 0.10 -0.04 4.32 4.30 1lk2B1 THR 92 HG23 -0.43 -0.02 -0.28 -0.04 1.22 0.45 1lk2B1 VAL 93 H -0.14 0.77 0.31 -0.55 8.24 8.64 1lk2B1 VAL 93 HA -0.01 0.12 0.90 -0.75 4.13 4.38 1lk2B1 VAL 93 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1lk2B1 VAL 93 HG13 0.07 0.04 -0.08 -0.04 0.97 0.96 1lk2B1 VAL 93 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.77 1lk2B1 TYR 94 H 0.20 0.16 0.16 -0.55 8.29 8.26 1lk2B1 TYR 94 HA 0.12 0.11 0.84 -0.75 4.56 4.88 1lk2B1 TYR 94 HB2 0.06 -0.03 0.07 -0.04 3.06 3.11 1lk2B1 TYR 94 HB3 0.10 0.12 0.04 -0.04 2.98 3.20 1lk2B1 TYR 94 HD2 0.06 0.04 -0.04 -0.04 7.15 7.17 1lk2B1 TYR 94 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.71 1lk2B1 TRP 95 H 0.44 0.59 0.30 -0.55 7.97 8.75 1lk2B1 TRP 95 HA 0.08 0.08 0.56 -0.75 4.62 4.59 1lk2B1 TRP 95 HB2 0.05 -0.00 -0.01 -0.04 3.23 3.23 1lk2B1 TRP 95 HB3 0.17 -0.04 0.17 -0.04 3.23 3.49 1lk2B1 TRP 95 HD1 0.06 0.15 -0.23 -0.04 7.22 7.16 1lk2B1 TRP 95 HE1 0.10 -0.06 -0.04 -0.04 10.20 10.17 1lk2B1 TRP 95 HE3 0.31 -0.03 -0.02 -0.04 7.59 7.81 1lk2B1 TRP 95 HZ2 0.18 0.08 0.02 -0.04 7.44 7.67 1lk2B1 TRP 95 HZ3 0.32 0.04 -0.04 -0.04 7.13 7.41 1lk2B1 TRP 95 HH2 0.17 0.00 -0.04 -0.04 7.19 7.28 1lk2B1 ASP 96 H 0.06 0.28 0.16 -0.55 8.40 8.36 1lk2B1 ASP 96 HA -0.20 0.12 0.81 -0.75 4.63 4.61 1lk2B1 ASP 96 HB2 0.00 0.10 0.07 -0.04 2.71 2.85 1lk2B1 ASP 96 HB3 -0.01 0.04 0.27 -0.04 2.70 2.96 1lk2B1 ARG 97 H -0.69 0.27 0.04 -0.55 8.46 7.52 1lk2B1 ARG 97 HA -0.81 0.10 0.34 -0.75 4.34 3.22 1lk2B1 ARG 97 HB2 -0.55 0.05 0.12 -0.04 1.90 1.48 1lk2B1 ARG 97 HB3 -2.10 0.00 0.05 -0.04 1.80 -0.29 1lk2B1 ARG 97 HG2 -0.44 -0.05 0.08 -0.04 1.67 1.22 1lk2B1 ARG 97 HG3 -0.28 0.03 -0.14 -0.04 1.67 1.24 1lk2B1 ARG 97 HD2 -0.35 0.02 0.01 -0.04 3.22 2.86 1lk2B1 ARG 97 HD3 -0.15 0.05 0.02 -0.04 3.22 3.11 1lk2B1 ASP 98 H -0.21 0.01 -0.46 -0.55 8.40 7.20 1lk2B1 ASP 98 HA -0.08 0.25 0.78 -0.75 4.63 4.82 1lk2B1 ASP 98 HB2 -0.08 -0.01 -0.02 -0.04 2.71 2.56 1lk2B1 ASP 98 HB3 -0.05 0.03 0.14 -0.04 2.70 2.78 1lk2B1 MET 99 H -0.08 0.37 -0.31 -0.55 8.47 7.90 1lk2B1 MET 99 HA -0.01 0.06 0.10 -0.75 4.52 3.91 1lk2B1 MET 99 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 1lk2B1 MET 99 HB3 0.03 0.07 0.11 -0.04 2.03 2.20 1lk2B1 MET 99 HG2 0.02 0.01 0.06 -0.04 2.63 2.68 1lk2B1 MET 99 HG3 0.02 -0.02 0.06 -0.04 2.56 2.57 1lk2B1 MET 99 HE3 0.04 -0.01 0.04 -0.04 2.10 2.12