============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 11 0.900 60.917 -9.147 -11.654 -99.200 -91.000 HIS 13 0.900 57.211 -14.810 -6.905 -99.200 -91.000 PHE 15 1.000 55.834 -13.765 -1.741 -99.200 -91.000 TRP 37 1.040 32.723 5.320 1.383 -99.200 -91.000 TRP6 37 1.020 31.751 6.701 -0.248 -99.200 -91.000 TYR 40 0.840 26.269 0.348 3.897 -99.200 -91.000 HIS 51 0.900 -3.281 16.633 2.245 -99.200 -91.000 HIS 57 0.900 -9.959 14.182 13.998 -99.200 -91.000 PHE 61 1.000 -18.036 3.091 6.063 -99.200 -91.000 HIS 66 0.900 -30.000 0.210 10.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kkdA11 ARG 1 H 0.00 0.00 0.10 -0.55 8.46 8.01 1kkdA11 ARG 1 HA 0.00 -0.11 0.22 -0.75 4.34 3.70 1kkdA11 ARG 1 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1kkdA11 ARG 1 HB3 0.00 0.09 -0.05 -0.04 1.80 1.80 1kkdA11 ARG 1 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 1kkdA11 ARG 1 HG3 0.00 -0.02 0.06 -0.04 1.67 1.66 1kkdA11 ARG 1 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1kkdA11 ARG 1 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1kkdA11 LYS 2 H 0.00 0.08 0.11 -0.55 8.42 8.06 1kkdA11 LYS 2 HA 0.00 0.20 0.76 -0.75 4.32 4.53 1kkdA11 LYS 2 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1kkdA11 LYS 2 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 1kkdA11 LYS 2 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1kkdA11 LYS 2 HG3 0.00 -0.02 -0.10 -0.04 1.46 1.30 1kkdA11 LYS 2 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 1kkdA11 LYS 2 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1kkdA11 LYS 2 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1kkdA11 LYS 2 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1kkdA11 LEU 3 H 0.00 0.15 -0.01 -0.55 8.37 7.96 1kkdA11 LEU 3 HA 0.00 0.11 0.58 -0.75 4.35 4.29 1kkdA11 LEU 3 HB2 0.00 0.03 -0.35 -0.04 1.64 1.28 1kkdA11 LEU 3 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 1kkdA11 LEU 3 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1kkdA11 LEU 3 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1kkdA11 LEU 3 HD23 0.00 0.02 0.06 -0.04 0.89 0.92 1kkdA11 GLU 4 H 0.00 0.24 0.08 -0.55 8.60 8.38 1kkdA11 GLU 4 HA 0.00 0.23 1.01 -0.75 4.29 4.78 1kkdA11 GLU 4 HB2 0.00 -0.08 -0.05 -0.04 2.09 1.92 1kkdA11 GLU 4 HB3 0.00 0.02 -0.03 -0.04 1.99 1.93 1kkdA11 GLU 4 HG2 0.00 0.01 0.12 -0.04 2.34 2.43 1kkdA11 GLU 4 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1kkdA11 LEU 5 H 0.00 0.30 0.13 -0.55 8.37 8.26 1kkdA11 LEU 5 HA 0.01 0.07 0.51 -0.75 4.35 4.18 1kkdA11 LEU 5 HB2 0.00 0.05 -0.46 -0.04 1.64 1.19 1kkdA11 LEU 5 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.47 1kkdA11 LEU 5 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 1kkdA11 LEU 5 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 1kkdA11 LEU 5 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.71 1kkdA11 THR 6 H 0.01 0.21 0.09 -0.55 8.28 8.04 1kkdA11 THR 6 HA 0.01 0.14 0.98 -0.75 4.39 4.76 1kkdA11 THR 6 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1kkdA11 THR 6 HG23 0.03 0.00 0.08 -0.04 1.22 1.29 1kkdA11 LYS 7 H 0.00 0.15 0.12 -0.55 8.42 8.14 1kkdA11 LYS 7 HA 0.01 0.08 0.38 -0.75 4.32 4.03 1kkdA11 LYS 7 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1kkdA11 LYS 7 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1kkdA11 LYS 7 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 1kkdA11 LYS 7 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1kkdA11 LYS 7 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1kkdA11 LYS 7 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 1kkdA11 LYS 7 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1kkdA11 LYS 7 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1kkdA11 ALA 8 H 0.02 0.15 0.11 -0.55 8.40 8.13 1kkdA11 ALA 8 HA 0.06 0.16 0.66 -0.75 4.34 4.46 1kkdA11 ALA 8 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1kkdA11 GLU 9 H -0.03 0.34 0.03 -0.55 8.60 8.40 1kkdA11 GLU 9 HA -0.03 0.05 0.38 -0.75 4.29 3.93 1kkdA11 GLU 9 HB2 -0.10 0.03 0.13 -0.04 2.09 2.11 1kkdA11 GLU 9 HB3 -0.13 0.04 0.10 -0.04 1.99 1.95 1kkdA11 GLU 9 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.18 1kkdA11 GLU 9 HG3 -0.05 0.01 0.00 -0.04 2.34 2.26 1kkdA11 LYS 10 H -0.01 0.30 0.33 -0.55 8.42 8.49 1kkdA11 LYS 10 HA 0.01 0.05 0.34 -0.75 4.32 3.97 1kkdA11 LYS 10 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1kkdA11 LYS 10 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 1kkdA11 LYS 10 HG2 -0.01 0.04 0.09 -0.04 1.46 1.53 1kkdA11 LYS 10 HG3 -0.02 -0.12 -0.13 -0.04 1.46 1.14 1kkdA11 LYS 10 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.63 1kkdA11 LYS 10 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1kkdA11 LYS 10 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1kkdA11 LYS 10 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1kkdA11 HIS 11 H 0.10 0.05 -0.40 -0.55 8.41 7.62 1kkdA11 HIS 11 HA -0.01 0.23 0.84 -0.75 4.63 4.94 1kkdA11 HIS 11 HB2 0.02 -0.04 -0.16 -0.04 3.26 3.04 1kkdA11 HIS 11 HB3 0.04 -0.06 -0.06 -0.04 3.20 3.07 1kkdA11 HIS 11 HD2 -0.00 0.02 0.15 -0.04 6.97 7.10 1kkdA11 HIS 11 HE1 0.02 0.03 0.02 -0.04 7.75 7.77 1kkdA11 VAL 12 H 0.02 0.05 0.17 -0.55 8.24 7.93 1kkdA11 VAL 12 HA -0.19 0.28 0.81 -0.75 4.13 4.28 1kkdA11 VAL 12 HB -0.05 0.07 -0.12 -0.04 2.12 1.98 1kkdA11 VAL 12 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.77 1kkdA11 VAL 12 HG23 -0.25 0.01 0.01 -0.04 0.95 0.68 1kkdA11 HIS 13 H -0.20 -0.01 0.02 -0.55 8.41 7.69 1kkdA11 HIS 13 HA -0.22 0.01 0.30 -0.75 4.63 3.96 1kkdA11 HIS 13 HB2 -0.02 0.04 0.14 -0.04 3.26 3.38 1kkdA11 HIS 13 HB3 -0.06 -0.03 -0.06 -0.04 3.20 3.01 1kkdA11 HIS 13 HD2 -0.04 -0.05 -0.36 -0.04 6.97 6.47 1kkdA11 HIS 13 HE1 0.39 -0.06 -0.03 -0.04 7.75 8.00 1kkdA11 ASN 14 H -0.14 -0.09 -0.21 -0.55 8.53 7.54 1kkdA11 ASN 14 HA -0.02 -0.06 0.33 -0.75 4.76 4.26 1kkdA11 ASN 14 HB2 -0.02 -0.08 -0.11 -0.04 2.88 2.63 1kkdA11 ASN 14 HB3 0.02 0.15 0.16 -0.04 2.79 3.08 1kkdA11 ASN 14 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1kkdA11 ASN 14 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1kkdA11 PHE 15 H 0.05 -0.03 0.03 -0.55 8.34 7.85 1kkdA11 PHE 15 HA -0.08 0.31 0.88 -0.75 4.62 4.98 1kkdA11 PHE 15 HB2 -0.29 0.16 -0.01 -0.04 3.15 2.97 1kkdA11 PHE 15 HB3 -0.10 -0.10 -0.08 -0.04 3.06 2.74 1kkdA11 PHE 15 HD2 -0.07 0.08 -0.09 -0.04 7.28 7.17 1kkdA11 PHE 15 HE2 0.09 0.02 -0.01 -0.04 7.38 7.43 1kkdA11 PHE 15 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 1kkdA11 MET 16 H -0.86 0.21 0.06 -0.55 8.47 7.33 1kkdA11 MET 16 HA -0.11 0.14 0.44 -0.75 4.52 4.24 1kkdA11 MET 16 HB2 -0.14 0.02 0.12 -0.04 2.15 2.11 1kkdA11 MET 16 HB3 -0.27 0.05 0.09 -0.04 2.03 1.85 1kkdA11 MET 16 HG2 -0.88 0.00 0.09 -0.04 2.63 1.80 1kkdA11 MET 16 HG3 -0.22 0.00 0.00 -0.04 2.56 2.31 1kkdA11 MET 16 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1kkdA11 MET 17 H 0.04 0.54 -0.40 -0.55 8.47 8.10 1kkdA11 MET 17 HA 0.07 0.17 0.66 -0.75 4.52 4.66 1kkdA11 MET 17 HB2 0.06 0.01 0.04 -0.04 2.15 2.21 1kkdA11 MET 17 HB3 0.04 0.04 -0.05 -0.04 2.03 2.02 1kkdA11 MET 17 HG2 0.19 0.02 -0.16 -0.04 2.63 2.64 1kkdA11 MET 17 HG3 0.15 -0.05 -0.10 -0.04 2.56 2.52 1kkdA11 MET 17 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.98 1kkdA11 ASP 18 H 0.01 0.15 0.00 -0.55 8.40 8.02 1kkdA11 ASP 18 HA 0.01 0.20 0.60 -0.75 4.63 4.69 1kkdA11 ASP 18 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1kkdA11 ASP 18 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.84 1kkdA11 THR 19 H 0.00 0.29 -0.29 -0.55 8.28 7.74 1kkdA11 THR 19 HA -0.01 0.19 0.80 -0.75 4.39 4.62 1kkdA11 THR 19 HB -0.02 -0.00 -0.08 -0.04 4.32 4.19 1kkdA11 THR 19 HG23 -0.04 0.03 -0.37 -0.04 1.22 0.81 1kkdA11 GLN 20 H 0.00 0.18 0.01 -0.55 8.47 8.12 1kkdA11 GLN 20 HA 0.00 0.21 0.92 -0.75 4.36 4.75 1kkdA11 GLN 20 HB2 0.01 0.01 0.11 -0.04 2.15 2.23 1kkdA11 GLN 20 HB3 0.01 0.01 0.23 -0.04 2.02 2.23 1kkdA11 GLN 20 HG2 -0.00 0.09 -0.15 -0.04 2.40 2.29 1kkdA11 GLN 20 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 1kkdA11 GLN 20 HE21 0.00 0.04 -0.00 -0.04 6.97 6.96 1kkdA11 GLN 20 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1kkdA11 LEU 21 H 0.00 0.23 -0.48 -0.55 8.37 7.58 1kkdA11 LEU 21 HA 0.01 0.01 0.47 -0.75 4.35 4.08 1kkdA11 LEU 21 HB2 0.01 -0.00 0.08 -0.04 1.64 1.68 1kkdA11 LEU 21 HB3 0.01 0.15 -0.23 -0.04 1.64 1.52 1kkdA11 LEU 21 HG 0.01 -0.10 0.08 -0.04 1.64 1.59 1kkdA11 LEU 21 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 1kkdA11 LEU 21 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 1kkdA11 THR 22 H 0.00 0.11 0.03 -0.55 8.28 7.87 1kkdA11 THR 22 HA 0.00 -0.06 0.35 -0.75 4.39 3.93 1kkdA11 THR 22 HB 0.00 0.11 0.07 -0.04 4.32 4.46 1kkdA11 THR 22 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1kkdA11 LYS 23 H 0.00 0.01 -0.09 -0.55 8.42 7.79 1kkdA11 LYS 23 HA 0.00 0.21 0.36 -0.75 4.32 4.14 1kkdA11 LYS 23 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 1kkdA11 LYS 23 HB3 0.00 0.08 -0.04 -0.04 1.79 1.79 1kkdA11 LYS 23 HG2 0.00 0.09 -0.12 -0.04 1.46 1.38 1kkdA11 LYS 23 HG3 0.01 -0.15 -0.06 -0.04 1.46 1.21 1kkdA11 LYS 23 HD2 0.00 -0.07 -0.00 -0.04 1.69 1.58 1kkdA11 LYS 23 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 1kkdA11 LYS 23 HE2 0.00 0.05 -0.26 -0.04 2.99 2.74 1kkdA11 LYS 23 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1kkdA11 ARG 24 H 0.00 0.14 0.10 -0.55 8.46 8.15 1kkdA11 ARG 24 HA 0.00 0.20 0.44 -0.75 4.34 4.23 1kkdA11 ARG 24 HB2 0.00 -0.10 0.09 -0.04 1.90 1.85 1kkdA11 ARG 24 HB3 0.00 0.21 -0.05 -0.04 1.80 1.93 1kkdA11 ARG 24 HG2 0.00 -0.13 -0.06 -0.04 1.67 1.43 1kkdA11 ARG 24 HG3 -0.00 0.03 -0.11 -0.04 1.67 1.55 1kkdA11 ARG 24 HD2 0.00 0.15 -0.29 -0.04 3.22 3.04 1kkdA11 ARG 24 HD3 -0.00 0.02 -0.10 -0.04 3.22 3.10 1kkdA11 VAL 25 H 0.01 0.22 0.07 -0.55 8.24 7.99 1kkdA11 VAL 25 HA 0.01 0.09 0.35 -0.75 4.13 3.83 1kkdA11 VAL 25 HB 0.01 0.09 0.05 -0.04 2.12 2.23 1kkdA11 VAL 25 HG13 0.01 -0.01 -0.38 -0.04 0.97 0.54 1kkdA11 VAL 25 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1kkdA11 LYS 26 H 0.01 0.15 -0.11 -0.55 8.42 7.91 1kkdA11 LYS 26 HA 0.01 0.07 0.33 -0.75 4.32 3.98 1kkdA11 LYS 26 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 1kkdA11 LYS 26 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1kkdA11 LYS 26 HG2 0.01 0.07 -0.07 -0.04 1.46 1.43 1kkdA11 LYS 26 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1kkdA11 LYS 26 HD2 0.02 -0.21 -0.33 -0.04 1.69 1.13 1kkdA11 LYS 26 HD3 0.03 0.04 -0.23 -0.04 1.68 1.47 1kkdA11 LYS 26 HE2 0.02 0.05 -0.07 -0.04 2.99 2.96 1kkdA11 LYS 26 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1kkdA11 ASN 27 H 0.01 0.36 0.36 -0.55 8.53 8.71 1kkdA11 ASN 27 HA 0.01 0.08 0.47 -0.75 4.76 4.56 1kkdA11 ASN 27 HB2 0.01 -0.08 0.25 -0.04 2.88 3.01 1kkdA11 ASN 27 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 1kkdA11 ASN 27 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 1kkdA11 ASN 27 HD22 0.01 0.06 -0.14 -0.04 7.74 7.63 1kkdA11 ALA 28 H 0.01 1.17 0.26 -0.55 8.40 9.29 1kkdA11 ALA 28 HA 0.00 0.01 0.34 -0.75 4.34 3.94 1kkdA11 ALA 28 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 1kkdA11 ALA 29 H 0.02 -0.06 -0.33 -0.55 8.40 7.48 1kkdA11 ALA 29 HA 0.04 0.04 0.29 -0.75 4.34 3.96 1kkdA11 ALA 29 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1kkdA11 ALA 30 H 0.02 0.18 -0.12 -0.55 8.40 7.94 1kkdA11 ALA 30 HA 0.03 0.08 0.34 -0.75 4.34 4.03 1kkdA11 ALA 30 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1kkdA11 ASN 31 H 0.06 0.21 0.29 -0.55 8.53 8.55 1kkdA11 ASN 31 HA 0.09 0.02 0.36 -0.75 4.76 4.47 1kkdA11 ASN 31 HB2 0.01 0.17 -0.06 -0.04 2.88 2.96 1kkdA11 ASN 31 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 1kkdA11 ASN 31 HD21 0.00 0.07 -0.07 -0.04 7.03 6.99 1kkdA11 ASN 31 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1kkdA11 VAL 32 H 0.08 0.83 -0.85 -0.55 8.24 7.75 1kkdA11 VAL 32 HA 0.08 -0.01 0.13 -0.75 4.13 3.57 1kkdA11 VAL 32 HB 0.17 0.03 0.16 -0.04 2.12 2.44 1kkdA11 VAL 32 HG13 0.39 0.05 -0.02 -0.04 0.97 1.35 1kkdA11 VAL 32 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 1kkdA11 LEU 33 H 0.02 0.54 -0.83 -0.55 8.37 7.56 1kkdA11 LEU 33 HA -0.00 0.05 0.28 -0.75 4.35 3.92 1kkdA11 LEU 33 HB2 0.01 0.02 -0.46 -0.04 1.64 1.16 1kkdA11 LEU 33 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1kkdA11 LEU 33 HG 0.00 -0.02 -0.06 -0.04 1.64 1.53 1kkdA11 LEU 33 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1kkdA11 LEU 33 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1kkdA11 ARG 34 H -0.04 0.78 0.10 -0.55 8.46 8.75 1kkdA11 ARG 34 HA -0.07 0.06 0.39 -0.75 4.34 3.96 1kkdA11 ARG 34 HB2 -0.10 0.08 0.18 -0.04 1.90 2.02 1kkdA11 ARG 34 HB3 -0.22 -0.13 -0.09 -0.04 1.80 1.32 1kkdA11 ARG 34 HG2 -0.13 -0.03 -0.00 -0.04 1.67 1.47 1kkdA11 ARG 34 HG3 -0.10 0.04 0.04 -0.04 1.67 1.61 1kkdA11 ARG 34 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1kkdA11 ARG 34 HD3 -0.05 0.00 0.06 -0.04 3.22 3.19 1kkdA11 GLU 35 H -0.12 0.23 -0.15 -0.55 8.60 8.02 1kkdA11 GLU 35 HA -0.12 -0.11 0.33 -0.75 4.29 3.63 1kkdA11 GLU 35 HB2 -0.08 0.06 0.30 -0.04 2.09 2.33 1kkdA11 GLU 35 HB3 -0.04 -0.12 0.10 -0.04 1.99 1.88 1kkdA11 GLU 35 HG2 -0.04 0.07 -0.66 -0.04 2.34 1.68 1kkdA11 GLU 35 HG3 -0.05 0.30 -0.70 -0.04 2.34 1.85 1kkdA11 THR 36 H -0.80 0.09 0.04 -0.55 8.28 7.07 1kkdA11 THR 36 HA -0.35 0.30 0.73 -0.75 4.39 4.31 1kkdA11 THR 36 HB -0.72 0.05 0.02 -0.04 4.32 3.63 1kkdA11 THR 36 HG23 -0.38 0.05 -0.12 -0.04 1.22 0.72 1kkdA11 TRP 37 H -0.79 0.04 0.02 -0.55 7.97 6.69 1kkdA11 TRP 37 HA -0.28 0.21 0.70 -0.75 4.62 4.50 1kkdA11 TRP 37 HB2 -0.19 0.06 0.00 -0.04 3.23 3.05 1kkdA11 TRP 37 HB3 -0.21 0.06 0.10 -0.04 3.23 3.14 1kkdA11 TRP 37 HD1 -0.07 0.02 -0.02 -0.04 7.22 7.11 1kkdA11 TRP 37 HE1 -0.04 0.03 -0.02 -0.04 10.20 10.13 1kkdA11 TRP 37 HE3 -0.08 0.05 -0.08 -0.04 7.59 7.44 1kkdA11 TRP 37 HZ2 -0.02 0.02 0.00 -0.04 7.44 7.39 1kkdA11 TRP 37 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.06 1kkdA11 TRP 37 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.14 1kkdA11 LEU 38 H -0.13 -0.01 -0.53 -0.55 8.37 7.15 1kkdA11 LEU 38 HA -0.04 0.20 0.69 -0.75 4.35 4.45 1kkdA11 LEU 38 HB2 -0.04 0.12 0.02 -0.04 1.64 1.69 1kkdA11 LEU 38 HB3 0.01 0.07 0.04 -0.04 1.64 1.71 1kkdA11 LEU 38 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1kkdA11 LEU 38 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 1kkdA11 LEU 38 HD23 0.06 -0.05 0.00 -0.04 0.89 0.86 1kkdA11 ILE 39 H -0.10 0.01 -0.30 -0.55 8.25 7.30 1kkdA11 ILE 39 HA 0.03 0.11 0.61 -0.75 4.18 4.17 1kkdA11 ILE 39 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1kkdA11 ILE 39 HG12 -0.15 0.12 0.29 -0.04 1.49 1.71 1kkdA11 ILE 39 HG13 -0.10 0.14 0.08 -0.04 1.21 1.29 1kkdA11 ILE 39 HG23 -0.04 -0.01 0.05 -0.04 0.93 0.89 1kkdA11 ILE 39 HD13 -0.10 -0.03 0.05 -0.04 0.88 0.76 1kkdA11 TYR 40 H -0.07 -0.07 -0.38 -0.55 8.29 7.22 1kkdA11 TYR 40 HA 0.06 -0.03 0.26 -0.75 4.56 4.10 1kkdA11 TYR 40 HB2 0.03 0.08 -0.75 -0.04 3.06 2.38 1kkdA11 TYR 40 HB3 0.03 0.10 0.08 -0.04 2.98 3.15 1kkdA11 TYR 40 HD2 0.05 -0.02 -0.02 -0.04 7.15 7.12 1kkdA11 TYR 40 HE2 0.06 -0.05 0.02 -0.04 6.85 6.84 1kkdA11 LYS 41 H 0.27 0.09 0.16 -0.55 8.42 8.39 1kkdA11 LYS 41 HA 0.07 0.27 0.79 -0.75 4.32 4.70 1kkdA11 LYS 41 HB2 0.11 -0.07 -0.03 -0.04 1.87 1.84 1kkdA11 LYS 41 HB3 0.05 -0.06 0.09 -0.04 1.79 1.84 1kkdA11 LYS 41 HG2 0.04 -0.02 0.00 -0.04 1.46 1.43 1kkdA11 LYS 41 HG3 0.04 0.21 0.05 -0.04 1.46 1.72 1kkdA11 LYS 41 HD2 0.06 0.01 -0.40 -0.04 1.69 1.32 1kkdA11 LYS 41 HD3 0.07 -0.06 -0.12 -0.04 1.68 1.53 1kkdA11 LYS 41 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1kkdA11 LYS 41 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1kkdA11 ASN 42 H 0.03 0.25 0.04 -0.55 8.53 8.30 1kkdA11 ASN 42 HA -0.01 0.12 0.82 -0.75 4.76 4.94 1kkdA11 ASN 42 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 1kkdA11 ASN 42 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1kkdA11 ASN 42 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.91 1kkdA11 ASN 42 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1kkdA11 THR 43 H 0.00 0.11 0.02 -0.55 8.28 7.86 1kkdA11 THR 43 HA 0.01 0.03 0.29 -0.75 4.39 3.97 1kkdA11 THR 43 HB 0.00 0.14 -0.09 -0.04 4.32 4.33 1kkdA11 THR 43 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1kkdA11 LYS 44 H 0.01 0.12 0.14 -0.55 8.42 8.13 1kkdA11 LYS 44 HA 0.01 0.12 0.72 -0.75 4.32 4.42 1kkdA11 LYS 44 HB2 0.01 0.02 0.24 -0.04 1.87 2.09 1kkdA11 LYS 44 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1kkdA11 LYS 44 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1kkdA11 LYS 44 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1kkdA11 LYS 44 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1kkdA11 LYS 44 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1kkdA11 LYS 44 HE2 0.01 -0.01 0.05 -0.04 2.99 2.99 1kkdA11 LYS 44 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 1kkdA11 LEU 45 H 0.01 0.27 0.10 -0.55 8.37 8.21 1kkdA11 LEU 45 HA 0.00 0.17 0.81 -0.75 4.35 4.58 1kkdA11 LEU 45 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 1kkdA11 LEU 45 HB3 0.01 0.16 0.02 -0.04 1.64 1.79 1kkdA11 LEU 45 HG 0.01 -0.06 0.13 -0.04 1.64 1.67 1kkdA11 LEU 45 HD13 0.00 -0.00 0.10 -0.04 0.93 0.99 1kkdA11 LEU 45 HD23 0.01 0.05 0.08 -0.04 0.89 0.99 1kkdA11 VAL 46 H 0.00 0.14 -0.41 -0.55 8.24 7.42 1kkdA11 VAL 46 HA 0.00 0.26 0.88 -0.75 4.13 4.52 1kkdA11 VAL 46 HB 0.00 -0.15 0.07 -0.04 2.12 2.01 1kkdA11 VAL 46 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1kkdA11 VAL 46 HG23 0.01 0.07 -0.23 -0.04 0.95 0.75 1kkdA11 LYS 47 H 0.00 0.04 0.08 -0.55 8.42 7.98 1kkdA11 LYS 47 HA 0.00 0.01 0.34 -0.75 4.32 3.92 1kkdA11 LYS 47 HB2 -0.00 0.07 -0.50 -0.04 1.87 1.40 1kkdA11 LYS 47 HB3 -0.01 0.01 0.27 -0.04 1.79 2.03 1kkdA11 LYS 47 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1kkdA11 LYS 47 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1kkdA11 LYS 47 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.55 1kkdA11 LYS 47 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1kkdA11 LYS 47 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1kkdA11 LYS 47 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1kkdA11 LYS 48 H 0.00 -0.00 0.07 -0.55 8.42 7.94 1kkdA11 LYS 48 HA 0.00 -0.00 0.35 -0.75 4.32 3.92 1kkdA11 LYS 48 HB2 0.01 0.12 0.05 -0.04 1.87 2.01 1kkdA11 LYS 48 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 1kkdA11 LYS 48 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 1kkdA11 LYS 48 HG3 0.01 -0.12 0.17 -0.04 1.46 1.47 1kkdA11 LYS 48 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1kkdA11 LYS 48 HD3 0.01 0.25 -0.01 -0.04 1.68 1.89 1kkdA11 LYS 48 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1kkdA11 LYS 48 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1kkdA11 ILE 49 H -0.00 0.05 0.20 -0.55 8.25 7.95 1kkdA11 ILE 49 HA -0.02 0.05 0.33 -0.75 4.18 3.79 1kkdA11 ILE 49 HB -0.01 -0.14 0.09 -0.04 1.89 1.78 1kkdA11 ILE 49 HG12 0.00 0.03 -0.01 -0.04 1.49 1.47 1kkdA11 ILE 49 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.07 1kkdA11 ILE 49 HG23 -0.01 0.05 0.07 -0.04 0.93 1.00 1kkdA11 ILE 49 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 1kkdA11 ASP 50 H -0.03 -0.12 0.15 -0.55 8.40 7.85 1kkdA11 ASP 50 HA 0.06 0.25 0.84 -0.75 4.63 5.02 1kkdA11 ASP 50 HB2 0.00 -0.18 0.10 -0.04 2.71 2.60 1kkdA11 ASP 50 HB3 0.21 0.03 0.02 -0.04 2.70 2.91 1kkdA11 HIS 51 H -0.13 -0.12 0.19 -0.55 8.41 7.80 1kkdA11 HIS 51 HA -0.00 0.09 0.45 -0.75 4.63 4.41 1kkdA11 HIS 51 HB2 -0.00 0.08 0.12 -0.04 3.26 3.42 1kkdA11 HIS 51 HB3 -0.00 0.23 0.09 -0.04 3.20 3.48 1kkdA11 HIS 51 HD2 -0.00 -0.02 -0.23 -0.04 6.97 6.67 1kkdA11 HIS 51 HE1 -0.01 -0.05 -0.15 -0.04 7.75 7.50 1kkdA11 ALA 52 H -0.83 -0.03 0.14 -0.55 8.40 7.13 1kkdA11 ALA 52 HA -0.30 -0.02 0.34 -0.75 4.34 3.61 1kkdA11 ALA 52 HB3 -0.08 0.04 -0.05 -0.04 1.41 1.27 1kkdA11 LYS 53 H -0.05 0.02 0.10 -0.55 8.42 7.94 1kkdA11 LYS 53 HA 0.00 -0.09 0.40 -0.75 4.32 3.88 1kkdA11 LYS 53 HB2 0.01 0.22 -0.24 -0.04 1.87 1.81 1kkdA11 LYS 53 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 1kkdA11 LYS 53 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1kkdA11 LYS 53 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 1kkdA11 LYS 53 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1kkdA11 LYS 53 HD3 0.01 0.11 -0.06 -0.04 1.68 1.69 1kkdA11 LYS 53 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1kkdA11 LYS 53 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1kkdA11 VAL 54 H 0.01 -0.02 -0.03 -0.55 8.24 7.65 1kkdA11 VAL 54 HA 0.05 0.32 0.85 -0.75 4.13 4.60 1kkdA11 VAL 54 HB 0.03 -0.09 0.10 -0.04 2.12 2.11 1kkdA11 VAL 54 HG13 0.04 0.06 -0.00 -0.04 0.97 1.03 1kkdA11 VAL 54 HG23 0.11 0.04 -0.30 -0.04 0.95 0.76 1kkdA11 ARG 55 H -0.00 0.15 -0.02 -0.55 8.46 8.04 1kkdA11 ARG 55 HA -0.09 0.19 0.76 -0.75 4.34 4.45 1kkdA11 ARG 55 HB2 -0.04 0.08 -0.13 -0.04 1.90 1.77 1kkdA11 ARG 55 HB3 -0.03 -0.01 0.15 -0.04 1.80 1.87 1kkdA11 ARG 55 HG2 -0.05 -0.02 0.01 -0.04 1.67 1.56 1kkdA11 ARG 55 HG3 -0.05 0.03 0.04 -0.04 1.67 1.66 1kkdA11 ARG 55 HD2 -0.04 -0.01 0.08 -0.04 3.22 3.20 1kkdA11 ARG 55 HD3 -0.04 -0.01 0.10 -0.04 3.22 3.23 1kkdA11 LYS 56 H 0.03 0.15 -0.14 -0.55 8.42 7.90 1kkdA11 LYS 56 HA 0.02 0.27 0.78 -0.75 4.32 4.62 1kkdA11 LYS 56 HB2 0.02 0.02 0.12 -0.04 1.87 2.00 1kkdA11 LYS 56 HB3 0.01 0.04 -0.11 -0.04 1.79 1.69 1kkdA11 LYS 56 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 1kkdA11 LYS 56 HG3 0.09 0.00 0.07 -0.04 1.46 1.59 1kkdA11 LYS 56 HD2 0.04 0.01 0.13 -0.04 1.69 1.83 1kkdA11 LYS 56 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 1kkdA11 LYS 56 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1kkdA11 LYS 56 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1kkdA11 HIS 57 H 0.11 0.27 -0.17 -0.55 8.41 8.08 1kkdA11 HIS 57 HA -0.01 0.15 0.88 -0.75 4.63 4.90 1kkdA11 HIS 57 HB2 -0.01 0.02 0.12 -0.04 3.26 3.34 1kkdA11 HIS 57 HB3 -0.01 0.04 0.19 -0.04 3.20 3.38 1kkdA11 HIS 57 HD2 -0.01 -0.04 -0.35 -0.04 6.97 6.53 1kkdA11 HIS 57 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 1kkdA11 GLN 58 H 0.04 0.16 -0.35 -0.55 8.47 7.77 1kkdA11 GLN 58 HA 0.02 -0.02 0.23 -0.75 4.36 3.83 1kkdA11 GLN 58 HB2 -0.00 0.09 -0.40 -0.04 2.15 1.79 1kkdA11 GLN 58 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1kkdA11 GLN 58 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1kkdA11 GLN 58 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 1kkdA11 GLN 58 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 1kkdA11 GLN 58 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.62 1kkdA11 ARG 59 H 0.02 0.06 0.08 -0.55 8.46 8.07 1kkdA11 ARG 59 HA 0.03 -0.07 0.36 -0.75 4.34 3.90 1kkdA11 ARG 59 HB2 0.02 0.12 -0.31 -0.04 1.90 1.69 1kkdA11 ARG 59 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 1kkdA11 ARG 59 HG2 0.02 -0.05 0.01 -0.04 1.67 1.60 1kkdA11 ARG 59 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1kkdA11 ARG 59 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1kkdA11 ARG 59 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1kkdA11 LYS 60 H 0.01 0.03 0.02 -0.55 8.42 7.93 1kkdA11 LYS 60 HA -0.11 0.24 0.70 -0.75 4.32 4.40 1kkdA11 LYS 60 HB2 -0.29 0.02 0.13 -0.04 1.87 1.70 1kkdA11 LYS 60 HB3 -0.10 0.14 -0.20 -0.04 1.79 1.59 1kkdA11 LYS 60 HG2 -0.07 0.00 -0.16 -0.04 1.46 1.20 1kkdA11 LYS 60 HG3 -0.03 -0.16 -0.19 -0.04 1.46 1.04 1kkdA11 LYS 60 HD2 0.11 -0.02 -0.15 -0.04 1.69 1.58 1kkdA11 LYS 60 HD3 -0.88 0.04 -0.21 -0.04 1.68 0.59 1kkdA11 LYS 60 HE2 -0.15 0.01 -0.03 -0.04 2.99 2.78 1kkdA11 LYS 60 HE3 -0.18 0.03 -0.02 -0.04 2.99 2.77 1kkdA11 PHE 61 H 0.07 0.01 -0.06 -0.55 8.34 7.81 1kkdA11 PHE 61 HA -0.00 0.20 0.62 -0.75 4.62 4.68 1kkdA11 PHE 61 HB2 -0.00 -0.12 -0.01 -0.04 3.15 2.97 1kkdA11 PHE 61 HB3 -0.01 0.02 0.21 -0.04 3.06 3.24 1kkdA11 PHE 61 HD2 0.00 -0.05 0.00 -0.04 7.28 7.19 1kkdA11 PHE 61 HE2 0.00 -0.02 0.00 -0.04 7.38 7.33 1kkdA11 PHE 61 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1kkdA11 LEU 62 H 0.07 0.31 0.05 -0.55 8.37 8.25 1kkdA11 LEU 62 HA 0.03 0.19 0.79 -0.75 4.35 4.60 1kkdA11 LEU 62 HB2 0.00 0.07 0.07 -0.04 1.64 1.73 1kkdA11 LEU 62 HB3 0.03 -0.08 -0.23 -0.04 1.64 1.32 1kkdA11 LEU 62 HG 0.01 -0.00 -0.28 -0.04 1.64 1.33 1kkdA11 LEU 62 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1kkdA11 LEU 62 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1kkdA11 GLN 63 H -0.02 0.29 0.14 -0.55 8.47 8.33 1kkdA11 GLN 63 HA 0.02 0.22 0.94 -0.75 4.36 4.79 1kkdA11 GLN 63 HB2 0.02 0.04 0.01 -0.04 2.15 2.17 1kkdA11 GLN 63 HB3 0.05 -0.19 -0.02 -0.04 2.02 1.81 1kkdA11 GLN 63 HG2 0.04 0.11 0.08 -0.04 2.40 2.59 1kkdA11 GLN 63 HG3 0.06 0.03 -0.20 -0.04 2.39 2.24 1kkdA11 GLN 63 HE21 0.04 0.06 0.00 -0.04 6.97 7.03 1kkdA11 GLN 63 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 1kkdA11 ALA 64 H 0.02 0.20 0.09 -0.55 8.40 8.16 1kkdA11 ALA 64 HA 0.02 0.20 0.60 -0.75 4.34 4.40 1kkdA11 ALA 64 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1kkdA11 ILE 65 H 0.05 -0.12 -0.72 -0.55 8.25 6.91 1kkdA11 ILE 65 HA 0.04 0.27 0.78 -0.75 4.18 4.51 1kkdA11 ILE 65 HB 0.07 -0.08 0.13 -0.04 1.89 1.97 1kkdA11 ILE 65 HG12 0.03 0.09 -0.06 -0.04 1.49 1.51 1kkdA11 ILE 65 HG13 0.03 -0.10 -0.28 -0.04 1.21 0.82 1kkdA11 ILE 65 HG23 0.04 0.03 -0.02 -0.04 0.93 0.93 1kkdA11 ILE 65 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87 1kkdA11 HIS 66 H 0.12 0.04 0.06 -0.55 8.41 8.10 1kkdA11 HIS 66 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 1kkdA11 HIS 66 HB2 0.01 -0.02 -0.38 -0.04 3.26 2.83 1kkdA11 HIS 66 HB3 0.01 0.13 0.29 -0.04 3.20 3.59 1kkdA11 HIS 66 HD2 0.00 0.04 0.04 -0.04 6.97 7.00 1kkdA11 HIS 66 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1kkdA11 GLN 67 H -0.01 0.01 -0.08 -0.55 8.47 7.84 1kkdA11 GLN 67 HA -0.02 0.25 0.78 -0.75 4.36 4.62 1kkdA11 GLN 67 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 1kkdA11 GLN 67 HB3 0.02 0.12 -0.24 -0.04 2.02 1.87 1kkdA11 GLN 67 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.24 1kkdA11 GLN 67 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 1kkdA11 GLN 67 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 1kkdA11 GLN 67 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1kkdA11 LEU 68 H -0.11 0.04 -0.05 -0.55 8.37 7.71 1kkdA11 LEU 68 HA -0.04 0.16 0.67 -0.75 4.35 4.39 1kkdA11 LEU 68 HB2 -0.05 -0.05 0.16 -0.04 1.64 1.65 1kkdA11 LEU 68 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.54 1kkdA11 LEU 68 HG -0.10 0.06 -0.20 -0.04 1.64 1.37 1kkdA11 LEU 68 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 1kkdA11 LEU 68 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1kkdA11 ARG 69 H -0.03 0.03 0.10 -0.55 8.46 8.01 1kkdA11 ARG 69 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1kkdA11 ARG 69 HB2 -0.03 0.21 -0.19 -0.04 1.90 1.85 1kkdA11 ARG 69 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1kkdA11 ARG 69 HG2 -0.02 0.03 0.01 -0.04 1.67 1.64 1kkdA11 ARG 69 HG3 -0.04 -0.09 -0.08 -0.04 1.67 1.42 1kkdA11 ARG 69 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1kkdA11 ARG 69 HD3 -0.03 0.04 -0.10 -0.04 3.22 3.09 1kkdA11 SER 70 H -0.01 0.14 -0.06 -0.55 8.46 7.98 1kkdA11 SER 70 HA -0.01 0.11 0.48 -0.75 4.49 4.32 1kkdA11 SER 70 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 1kkdA11 SER 70 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1kkdA11 VAL 71 H -0.01 0.14 0.03 -0.55 8.24 7.85 1kkdA11 VAL 71 HA -0.01 0.03 0.34 -0.75 4.13 3.74 1kkdA11 VAL 71 HB -0.00 -0.12 0.18 -0.04 2.12 2.14 1kkdA11 VAL 71 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 1kkdA11 VAL 71 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 1kkdA11 LYS 72 H -0.00 -0.01 -0.04 -0.55 8.42 7.81 1kkdA11 LYS 72 HA -0.00 -0.01 0.23 -0.75 4.32 3.79 1kkdA11 LYS 72 HB2 -0.00 -0.04 -0.20 -0.04 1.87 1.59 1kkdA11 LYS 72 HB3 -0.00 0.11 0.02 -0.04 1.79 1.88 1kkdA11 LYS 72 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.50 1kkdA11 LYS 72 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1kkdA11 LYS 72 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1kkdA11 LYS 72 HD3 -0.00 0.01 0.06 -0.04 1.68 1.70 1kkdA11 LYS 72 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.98 1kkdA11 LYS 72 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1kkdA11 MET 73 H -0.00 0.03 0.15 -0.55 8.47 8.10 1kkdA11 MET 73 HA -0.00 -0.05 0.39 -0.75 4.52 4.11 1kkdA11 MET 73 HB2 -0.00 0.26 -0.07 -0.04 2.15 2.30 1kkdA11 MET 73 HB3 -0.00 -0.06 0.11 -0.04 2.03 2.04 1kkdA11 MET 73 HG2 -0.00 -0.05 0.10 -0.04 2.63 2.64 1kkdA11 MET 73 HG3 -0.00 0.09 0.04 -0.04 2.56 2.65 1kkdA11 MET 73 HE3 -0.00 0.00 0.02 -0.04 2.10 2.07 1kkdA11 GLU 74 H -0.00 0.07 -0.01 -0.55 8.60 8.11 1kkdA11 GLU 74 HA -0.00 0.18 0.85 -0.75 4.29 4.57 1kkdA11 GLU 74 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.98 1kkdA11 GLU 74 HB3 -0.00 -0.08 0.11 -0.04 1.99 1.98 1kkdA11 GLU 74 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.24 1kkdA11 GLU 74 HG3 -0.00 0.25 -0.23 -0.04 2.34 2.31 1kkdA11 GLN 75 H -0.00 0.16 0.16 -0.55 8.47 8.24 1kkdA11 GLN 75 HA -0.00 0.18 0.81 -0.75 4.36 4.59 1kkdA11 GLN 75 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 1kkdA11 GLN 75 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 1kkdA11 GLN 75 HG2 -0.00 0.01 -0.12 -0.04 2.40 2.25 1kkdA11 GLN 75 HG3 -0.00 -0.01 -0.00 -0.04 2.39 2.33 1kkdA11 GLN 75 HE21 -0.00 0.02 0.05 -0.04 6.97 6.99 1kkdA11 GLN 75 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.69 1kkdA11 ARG 76 H -0.00 0.01 0.12 -0.55 8.46 8.04 1kkdA11 ARG 76 HA -0.00 -0.04 0.36 -0.75 4.34 3.91 1kkdA11 ARG 76 HB2 -0.00 0.19 -0.23 -0.04 1.90 1.82 1kkdA11 ARG 76 HB3 -0.00 -0.10 0.13 -0.04 1.80 1.79 1kkdA11 ARG 76 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1kkdA11 ARG 76 HG3 -0.00 -0.02 -0.10 -0.04 1.67 1.51 1kkdA11 ARG 76 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 1kkdA11 ARG 76 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1kkdA11 LYS 77 H -0.00 -0.03 0.11 -0.55 8.42 7.95 1kkdA11 LYS 77 HA -0.00 -0.07 0.35 -0.75 4.32 3.84 1kkdA11 LYS 77 HB2 -0.00 0.05 -0.39 -0.04 1.87 1.49 1kkdA11 LYS 77 HB3 -0.00 0.15 0.09 -0.04 1.79 2.00 1kkdA11 LYS 77 HG2 -0.00 -0.11 0.11 -0.04 1.46 1.43 1kkdA11 LYS 77 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.46 1kkdA11 LYS 77 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1kkdA11 LYS 77 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.70 1kkdA11 LYS 77 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1kkdA11 LYS 77 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1kkdA11 LEU 78 H -0.00 0.03 0.12 -0.55 8.37 7.98 1kkdA11 LEU 78 HA -0.00 -0.09 0.31 -0.75 4.35 3.82 1kkdA11 LEU 78 HB2 -0.00 0.02 0.11 -0.04 1.64 1.72 1kkdA11 LEU 78 HB3 -0.00 0.06 -0.03 -0.04 1.64 1.63 1kkdA11 LEU 78 HG -0.00 -0.04 0.08 -0.04 1.64 1.63 1kkdA11 LEU 78 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1kkdA11 LEU 78 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1kkdA11 ASN 79 H -0.00 -0.13 0.15 -0.55 8.53 8.00 1kkdA11 ASN 79 HA -0.00 0.14 0.43 -0.75 4.76 4.57 1kkdA11 ASN 79 HB2 -0.00 0.14 -0.39 -0.04 2.88 2.59 1kkdA11 ASN 79 HB3 -0.00 -0.12 -0.22 -0.04 2.79 2.41 1kkdA11 ASN 79 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 1kkdA11 ASN 79 HD22 -0.00 0.06 0.06 -0.04 7.74 7.82 1kkdA11 ASP 80 H -0.00 -0.01 0.11 -0.55 8.40 7.95 1kkdA11 ASP 80 HA -0.00 -0.10 0.39 -0.75 4.63 4.17 1kkdA11 ASP 80 HB2 -0.00 0.29 -0.11 -0.04 2.71 2.84 1kkdA11 ASP 80 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 1kkdA11 GLN 81 H -0.00 -0.02 0.06 -0.55 8.47 7.96 1kkdA11 GLN 81 HA -0.00 0.30 0.74 -0.75 4.36 4.65 1kkdA11 GLN 81 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 1kkdA11 GLN 81 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1kkdA11 GLN 81 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1kkdA11 GLN 81 HG3 -0.00 0.09 -0.02 -0.04 2.39 2.42 1kkdA11 GLN 81 HE21 -0.00 0.06 -0.06 -0.04 6.97 6.92 1kkdA11 GLN 81 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1kkdA11 ALA 82 H -0.00 0.01 -0.05 -0.55 8.40 7.81 1kkdA11 ALA 82 HA -0.00 0.18 0.41 -0.75 4.34 4.18 1kkdA11 ALA 82 HB3 -0.00 0.05 0.01 -0.04 1.41 1.42 1kkdA11 ASN 83 H -0.00 0.24 -0.10 -0.55 8.53 8.12 1kkdA11 ASN 83 HA -0.00 0.15 0.78 -0.75 4.76 4.93 1kkdA11 ASN 83 HB2 -0.00 0.08 0.02 -0.04 2.88 2.93 1kkdA11 ASN 83 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.74 1kkdA11 ASN 83 HD21 -0.00 -0.23 0.02 -0.04 7.03 6.78 1kkdA11 ASN 83 HD22 -0.00 0.14 -0.03 -0.04 7.74 7.81 1kkdA11 THR 84 H -0.00 0.22 0.07 -0.55 8.28 8.03 1kkdA11 THR 84 HA -0.00 -0.11 0.30 -0.75 4.39 3.83 1kkdA11 THR 84 HB -0.00 0.08 -0.02 -0.04 4.32 4.34 1kkdA11 THR 84 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.16 1kkdA11 LEU 85 H -0.00 0.08 -0.14 -0.55 8.37 7.77 1kkdA11 LEU 85 HA -0.00 0.21 0.35 -0.75 4.35 4.16 1kkdA11 LEU 85 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 1kkdA11 LEU 85 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.54 1kkdA11 LEU 85 HG -0.00 -0.02 -0.29 -0.04 1.64 1.29 1kkdA11 LEU 85 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 1kkdA11 LEU 85 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1kkdA11 VAL 86 H -0.00 -0.20 -0.65 -0.55 8.24 6.84 1kkdA11 VAL 86 HA -0.00 0.27 0.72 -0.75 4.13 4.37 1kkdA11 VAL 86 HB -0.00 0.14 -0.07 -0.04 2.12 2.15 1kkdA11 VAL 86 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.94 1kkdA11 VAL 86 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1kkdA11 ASP 87 H -0.00 0.22 0.11 -0.55 8.40 8.18 1kkdA11 ASP 87 HA -0.00 0.18 0.56 -0.75 4.63 4.62 1kkdA11 ASP 87 HB2 -0.00 0.14 -0.26 -0.04 2.71 2.55 1kkdA11 ASP 87 HB3 -0.00 0.02 -0.14 -0.04 2.70 2.54 1kkdA11 LEU 88 H -0.00 0.20 0.10 -0.55 8.37 8.12 1kkdA11 LEU 88 HA -0.00 0.03 0.30 -0.75 4.35 3.93 1kkdA11 LEU 88 HB2 -0.00 0.05 0.13 -0.04 1.64 1.78 1kkdA11 LEU 88 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1kkdA11 LEU 88 HG -0.00 0.29 -0.56 -0.04 1.64 1.33 1kkdA11 LEU 88 HD13 -0.00 0.06 0.03 -0.04 0.93 0.97 1kkdA11 LEU 88 HD23 -0.00 -0.04 -0.21 -0.04 0.89 0.60 1kkdA11 ALA 89 H -0.00 -0.15 -0.81 -0.55 8.40 6.89 1kkdA11 ALA 89 HA -0.00 -0.20 0.29 -0.75 4.34 3.67 1kkdA11 ALA 89 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1kkdA11 LYS 90 H -0.00 -0.18 0.00 -0.55 8.42 7.69 1kkdA11 LYS 90 HA -0.00 -0.12 0.38 -0.75 4.32 3.83 1kkdA11 LYS 90 HB2 -0.00 0.21 -0.28 -0.04 1.87 1.76 1kkdA11 LYS 90 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1kkdA11 LYS 90 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 1kkdA11 LYS 90 HG3 -0.00 -0.12 0.02 -0.04 1.46 1.32 1kkdA11 LYS 90 HD2 -0.00 -0.09 -0.07 -0.04 1.69 1.49 1kkdA11 LYS 90 HD3 -0.00 0.09 -0.08 -0.04 1.68 1.65 1kkdA11 LYS 90 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1kkdA11 LYS 90 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1kkdA11 THR 91 H -0.00 0.09 0.00 -0.55 8.28 7.83 1kkdA11 THR 91 HA -0.00 0.27 0.74 -0.75 4.39 4.65 1kkdA11 THR 91 HB -0.00 -0.04 -0.04 -0.04 4.32 4.19 1kkdA11 THR 91 HG23 -0.00 0.00 0.06 -0.04 1.22 1.24 1kkdA11 GLN 92 H -0.00 0.37 -0.45 -0.55 8.47 7.85 1kkdA11 GLN 92 HA -0.00 0.26 0.72 -0.75 4.36 4.58 1kkdA11 GLN 92 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 1kkdA11 GLN 92 HB3 -0.00 0.00 -0.18 -0.04 2.02 1.80 1kkdA11 GLN 92 HG2 -0.00 0.00 -0.10 -0.04 2.40 2.26 1kkdA11 GLN 92 HG3 -0.00 0.05 -0.00 -0.04 2.39 2.39 1kkdA11 GLN 92 HE21 -0.00 -0.13 -0.12 -0.04 6.97 6.68 1kkdA11 GLN 92 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62