============================================================================= 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 69.754 9.963 -8.969 -99.200 -91.000 HIS 13 0.900 70.320 5.160 -0.859 -99.200 -91.000 PHE 15 1.000 61.646 7.724 0.044 -99.200 -91.000 TRP 37 1.040 33.882 4.323 2.587 -99.200 -91.000 TRP6 37 1.020 33.444 5.575 0.649 -99.200 -91.000 TYR 40 0.840 26.879 1.415 3.021 -99.200 -91.000 HIS 51 0.900 5.541 2.764 -13.476 -99.200 -91.000 HIS 57 0.900 -5.845 6.687 -23.967 -99.200 -91.000 PHE 61 1.000 -16.314 10.564 -28.681 -99.200 -91.000 HIS 66 0.900 -29.543 19.970 -38.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kkdA16 ARG 1 H 0.00 0.00 0.08 -0.55 8.46 7.98 1kkdA16 ARG 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 1kkdA16 ARG 1 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1kkdA16 ARG 1 HB3 0.00 0.02 -0.09 -0.04 1.80 1.69 1kkdA16 ARG 1 HG2 0.00 -0.08 0.07 -0.04 1.67 1.62 1kkdA16 ARG 1 HG3 0.00 -0.02 0.02 -0.04 1.67 1.62 1kkdA16 ARG 1 HD2 0.00 0.32 -0.15 -0.04 3.22 3.36 1kkdA16 ARG 1 HD3 0.00 -0.06 0.03 -0.04 3.22 3.14 1kkdA16 LYS 2 H 0.00 0.07 0.09 -0.55 8.42 8.02 1kkdA16 LYS 2 HA 0.00 0.07 0.47 -0.75 4.32 4.10 1kkdA16 LYS 2 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1kkdA16 LYS 2 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1kkdA16 LYS 2 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1kkdA16 LYS 2 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1kkdA16 LYS 2 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1kkdA16 LYS 2 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1kkdA16 LYS 2 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1kkdA16 LYS 2 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1kkdA16 LEU 3 H 0.00 0.21 0.19 -0.55 8.37 8.23 1kkdA16 LEU 3 HA 0.00 0.13 0.84 -0.75 4.35 4.57 1kkdA16 LEU 3 HB2 0.00 0.07 -0.02 -0.04 1.64 1.65 1kkdA16 LEU 3 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1kkdA16 LEU 3 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1kkdA16 LEU 3 HD13 0.00 0.02 -0.23 -0.04 0.93 0.68 1kkdA16 LEU 3 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1kkdA16 GLU 4 H 0.00 0.31 0.16 -0.55 8.60 8.53 1kkdA16 GLU 4 HA 0.00 0.15 0.68 -0.75 4.29 4.38 1kkdA16 GLU 4 HB2 0.01 -0.03 -0.08 -0.04 2.09 1.95 1kkdA16 GLU 4 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.92 1kkdA16 GLU 4 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1kkdA16 GLU 4 HG3 0.00 0.25 0.17 -0.04 2.34 2.72 1kkdA16 LEU 5 H 0.00 0.31 0.16 -0.55 8.37 8.29 1kkdA16 LEU 5 HA 0.01 0.05 0.57 -0.75 4.35 4.23 1kkdA16 LEU 5 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 1kkdA16 LEU 5 HB3 0.00 -0.04 -0.14 -0.04 1.64 1.41 1kkdA16 LEU 5 HG -0.00 0.14 -0.06 -0.04 1.64 1.68 1kkdA16 LEU 5 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1kkdA16 LEU 5 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1kkdA16 THR 6 H 0.01 0.13 0.12 -0.55 8.28 7.99 1kkdA16 THR 6 HA 0.00 0.12 0.65 -0.75 4.39 4.42 1kkdA16 THR 6 HB 0.02 0.04 0.08 -0.04 4.32 4.42 1kkdA16 THR 6 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1kkdA16 LYS 7 H -0.00 0.10 0.16 -0.55 8.42 8.12 1kkdA16 LYS 7 HA -0.03 0.14 0.43 -0.75 4.32 4.11 1kkdA16 LYS 7 HB2 -0.03 0.06 0.00 -0.04 1.87 1.86 1kkdA16 LYS 7 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 1kkdA16 LYS 7 HG2 -0.00 0.06 0.03 -0.04 1.46 1.50 1kkdA16 LYS 7 HG3 -0.01 -0.17 0.15 -0.04 1.46 1.39 1kkdA16 LYS 7 HD2 -0.03 -0.12 -0.10 -0.04 1.69 1.39 1kkdA16 LYS 7 HD3 -0.06 0.14 -0.75 -0.04 1.68 0.96 1kkdA16 LYS 7 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.91 1kkdA16 LYS 7 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1kkdA16 ALA 8 H -0.02 -0.04 -0.14 -0.55 8.40 7.66 1kkdA16 ALA 8 HA -0.05 -0.05 0.31 -0.75 4.34 3.80 1kkdA16 ALA 8 HB3 -0.12 0.05 -0.09 -0.04 1.41 1.21 1kkdA16 GLU 9 H -0.22 0.12 0.00 -0.55 8.60 7.95 1kkdA16 GLU 9 HA -0.17 0.15 0.48 -0.75 4.29 4.00 1kkdA16 GLU 9 HB2 -0.39 0.00 0.06 -0.04 2.09 1.72 1kkdA16 GLU 9 HB3 -1.14 -0.03 0.12 -0.04 1.99 0.91 1kkdA16 GLU 9 HG2 -0.36 -0.03 0.06 -0.04 2.34 1.96 1kkdA16 GLU 9 HG3 -0.17 0.09 -0.17 -0.04 2.34 2.06 1kkdA16 LYS 10 H -0.15 0.50 0.21 -0.55 8.42 8.43 1kkdA16 LYS 10 HA -0.16 0.02 0.29 -0.75 4.32 3.71 1kkdA16 LYS 10 HB2 -0.04 0.06 0.08 -0.04 1.87 1.94 1kkdA16 LYS 10 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.83 1kkdA16 LYS 10 HG2 -0.07 0.06 0.10 -0.04 1.46 1.51 1kkdA16 LYS 10 HG3 -0.08 -0.12 -0.12 -0.04 1.46 1.10 1kkdA16 LYS 10 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 1kkdA16 LYS 10 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 1kkdA16 LYS 10 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1kkdA16 LYS 10 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1kkdA16 HIS 11 H -0.23 -0.12 -0.80 -0.55 8.41 6.72 1kkdA16 HIS 11 HA -0.01 -0.06 0.13 -0.75 4.63 3.94 1kkdA16 HIS 11 HB2 -0.00 0.13 -0.29 -0.04 3.26 3.06 1kkdA16 HIS 11 HB3 0.01 -0.12 0.13 -0.04 3.20 3.18 1kkdA16 HIS 11 HD2 -0.00 0.03 -0.09 -0.04 6.97 6.86 1kkdA16 HIS 11 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 1kkdA16 VAL 12 H 0.15 0.06 0.09 -0.55 8.24 7.99 1kkdA16 VAL 12 HA 0.12 -0.03 0.41 -0.75 4.13 3.88 1kkdA16 VAL 12 HB 0.09 0.28 0.12 -0.04 2.12 2.56 1kkdA16 VAL 12 HG13 0.09 0.02 -0.04 -0.04 0.97 1.01 1kkdA16 VAL 12 HG23 0.05 -0.03 -0.04 -0.04 0.95 0.89 1kkdA16 HIS 13 H 0.14 0.39 0.30 -0.55 8.41 8.69 1kkdA16 HIS 13 HA 0.06 0.01 0.35 -0.75 4.63 4.29 1kkdA16 HIS 13 HB2 0.10 -0.04 -0.65 -0.04 3.26 2.63 1kkdA16 HIS 13 HB3 0.08 0.09 0.06 -0.04 3.20 3.38 1kkdA16 HIS 13 HD2 0.03 -0.14 0.12 -0.04 6.97 6.94 1kkdA16 HIS 13 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 1kkdA16 ASN 14 H 0.28 0.09 0.08 -0.55 8.53 8.44 1kkdA16 ASN 14 HA 0.10 -0.03 0.29 -0.75 4.76 4.37 1kkdA16 ASN 14 HB2 -0.05 0.01 0.15 -0.04 2.88 2.94 1kkdA16 ASN 14 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1kkdA16 ASN 14 HD21 0.04 -0.02 0.09 -0.04 7.03 7.10 1kkdA16 ASN 14 HD22 0.12 0.03 0.04 -0.04 7.74 7.89 1kkdA16 PHE 15 H 0.19 -0.05 0.20 -0.55 8.34 8.13 1kkdA16 PHE 15 HA 0.00 0.21 0.98 -0.75 4.62 5.06 1kkdA16 PHE 15 HB2 0.04 0.31 0.04 -0.04 3.15 3.50 1kkdA16 PHE 15 HB3 0.02 -0.09 0.07 -0.04 3.06 3.02 1kkdA16 PHE 15 HD2 0.03 0.10 -0.07 -0.04 7.28 7.30 1kkdA16 PHE 15 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1kkdA16 PHE 15 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1kkdA16 MET 16 H 0.18 0.10 0.10 -0.55 8.47 8.31 1kkdA16 MET 16 HA 0.13 0.11 0.55 -0.75 4.52 4.55 1kkdA16 MET 16 HB2 0.07 0.00 0.17 -0.04 2.15 2.35 1kkdA16 MET 16 HB3 0.05 0.05 0.16 -0.04 2.03 2.25 1kkdA16 MET 16 HG2 0.09 0.00 -0.01 -0.04 2.63 2.67 1kkdA16 MET 16 HG3 0.05 0.01 0.06 -0.04 2.56 2.64 1kkdA16 MET 16 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 1kkdA16 MET 17 H 0.05 0.62 -0.29 -0.55 8.47 8.30 1kkdA16 MET 17 HA 0.02 0.05 0.22 -0.75 4.52 4.05 1kkdA16 MET 17 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 1kkdA16 MET 17 HB3 -0.00 -0.02 -0.17 -0.04 2.03 1.79 1kkdA16 MET 17 HG2 -0.01 -0.02 -0.11 -0.04 2.63 2.45 1kkdA16 MET 17 HG3 -0.04 0.10 -0.13 -0.04 2.56 2.45 1kkdA16 MET 17 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 1kkdA16 ASP 18 H 0.03 0.03 -0.20 -0.55 8.40 7.72 1kkdA16 ASP 18 HA 0.02 -0.06 0.19 -0.75 4.63 4.04 1kkdA16 ASP 18 HB2 0.02 0.21 -0.06 -0.04 2.71 2.84 1kkdA16 ASP 18 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1kkdA16 THR 19 H 0.01 -0.17 -0.04 -0.55 8.28 7.53 1kkdA16 THR 19 HA 0.01 0.32 0.88 -0.75 4.39 4.84 1kkdA16 THR 19 HB 0.00 0.04 -0.04 -0.04 4.32 4.28 1kkdA16 THR 19 HG23 0.00 0.09 -0.38 -0.04 1.22 0.90 1kkdA16 GLN 20 H 0.01 -0.12 0.13 -0.55 8.47 7.94 1kkdA16 GLN 20 HA 0.01 0.33 1.02 -0.75 4.36 4.96 1kkdA16 GLN 20 HB2 0.00 0.05 0.05 -0.04 2.15 2.21 1kkdA16 GLN 20 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 1kkdA16 GLN 20 HG2 0.00 -0.17 0.16 -0.04 2.40 2.35 1kkdA16 GLN 20 HG3 0.01 0.05 -0.04 -0.04 2.39 2.36 1kkdA16 GLN 20 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1kkdA16 GLN 20 HE22 0.00 0.04 -0.00 -0.04 7.69 7.68 1kkdA16 LEU 21 H 0.01 -0.01 0.10 -0.55 8.37 7.93 1kkdA16 LEU 21 HA 0.01 0.17 0.72 -0.75 4.35 4.49 1kkdA16 LEU 21 HB2 0.01 -0.04 0.21 -0.04 1.64 1.79 1kkdA16 LEU 21 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 1kkdA16 LEU 21 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 1kkdA16 LEU 21 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1kkdA16 LEU 21 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 1kkdA16 THR 22 H 0.01 0.33 -0.15 -0.55 8.28 7.93 1kkdA16 THR 22 HA 0.02 0.16 0.83 -0.75 4.39 4.65 1kkdA16 THR 22 HB 0.01 -0.11 -0.32 -0.04 4.32 3.87 1kkdA16 THR 22 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1kkdA16 LYS 23 H 0.01 -0.01 0.10 -0.55 8.42 7.97 1kkdA16 LYS 23 HA 0.01 0.06 0.32 -0.75 4.32 3.95 1kkdA16 LYS 23 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 1kkdA16 LYS 23 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 1kkdA16 LYS 23 HG2 0.01 0.21 -0.27 -0.04 1.46 1.36 1kkdA16 LYS 23 HG3 0.01 -0.04 -0.19 -0.04 1.46 1.20 1kkdA16 LYS 23 HD2 0.02 -0.07 -0.48 -0.04 1.69 1.11 1kkdA16 LYS 23 HD3 0.01 0.13 -0.71 -0.04 1.68 1.08 1kkdA16 LYS 23 HE2 0.02 0.03 -0.20 -0.04 2.99 2.79 1kkdA16 LYS 23 HE3 0.01 -0.02 -0.40 -0.04 2.99 2.55 1kkdA16 ARG 24 H 0.00 0.17 0.19 -0.55 8.46 8.28 1kkdA16 ARG 24 HA 0.00 0.29 0.95 -0.75 4.34 4.82 1kkdA16 ARG 24 HB2 -0.00 0.00 0.07 -0.04 1.90 1.92 1kkdA16 ARG 24 HB3 0.00 0.05 -0.11 -0.04 1.80 1.70 1kkdA16 ARG 24 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 1kkdA16 ARG 24 HG3 -0.01 0.05 -0.13 -0.04 1.67 1.54 1kkdA16 ARG 24 HD2 0.00 0.02 -0.06 -0.04 3.22 3.15 1kkdA16 ARG 24 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1kkdA16 VAL 25 H -0.00 0.21 0.12 -0.55 8.24 8.02 1kkdA16 VAL 25 HA -0.01 0.08 0.30 -0.75 4.13 3.75 1kkdA16 VAL 25 HB -0.02 0.02 -0.02 -0.04 2.12 2.07 1kkdA16 VAL 25 HG13 -0.02 -0.02 -0.40 -0.04 0.97 0.49 1kkdA16 VAL 25 HG23 -0.02 0.01 0.02 -0.04 0.95 0.91 1kkdA16 LYS 26 H 0.00 0.13 -0.33 -0.55 8.42 7.67 1kkdA16 LYS 26 HA 0.01 0.09 0.17 -0.75 4.32 3.83 1kkdA16 LYS 26 HB2 0.00 0.01 -0.01 -0.04 1.87 1.82 1kkdA16 LYS 26 HB3 -0.00 0.06 -0.12 -0.04 1.79 1.69 1kkdA16 LYS 26 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1kkdA16 LYS 26 HG3 0.01 -0.03 0.17 -0.04 1.46 1.57 1kkdA16 LYS 26 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1kkdA16 LYS 26 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1kkdA16 LYS 26 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1kkdA16 LYS 26 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1kkdA16 ASN 27 H 0.00 0.73 -0.64 -0.55 8.53 8.07 1kkdA16 ASN 27 HA 0.01 -0.05 0.35 -0.75 4.76 4.32 1kkdA16 ASN 27 HB2 0.02 -0.01 -0.35 -0.04 2.88 2.50 1kkdA16 ASN 27 HB3 0.02 0.13 0.35 -0.04 2.79 3.25 1kkdA16 ASN 27 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 1kkdA16 ASN 27 HD22 0.03 -0.03 0.06 -0.04 7.74 7.76 1kkdA16 ALA 28 H -0.00 0.43 -0.57 -0.55 8.40 7.72 1kkdA16 ALA 28 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1kkdA16 ALA 28 HB3 -0.04 0.04 0.03 -0.04 1.41 1.39 1kkdA16 ALA 29 H -0.00 0.89 -0.14 -0.55 8.40 8.60 1kkdA16 ALA 29 HA 0.08 -0.04 0.34 -0.75 4.34 3.96 1kkdA16 ALA 29 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1kkdA16 ALA 30 H 0.06 0.14 0.03 -0.55 8.40 8.09 1kkdA16 ALA 30 HA 0.05 0.13 0.41 -0.75 4.34 4.18 1kkdA16 ALA 30 HB3 0.05 -0.02 0.12 -0.04 1.41 1.53 1kkdA16 ASN 31 H 0.14 -0.12 -0.08 -0.55 8.53 7.93 1kkdA16 ASN 31 HA 0.29 0.28 0.50 -0.75 4.76 5.07 1kkdA16 ASN 31 HB2 0.07 -0.04 -0.10 -0.04 2.88 2.77 1kkdA16 ASN 31 HB3 0.06 0.01 0.13 -0.04 2.79 2.96 1kkdA16 ASN 31 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 1kkdA16 ASN 31 HD22 0.06 -0.15 -0.26 -0.04 7.74 7.36 1kkdA16 VAL 32 H 0.29 0.13 -0.09 -0.55 8.24 8.02 1kkdA16 VAL 32 HA 0.19 0.12 0.32 -0.75 4.13 4.01 1kkdA16 VAL 32 HB 0.79 0.12 0.04 -0.04 2.12 3.03 1kkdA16 VAL 32 HG13 -0.67 -0.03 -0.36 -0.04 0.97 -0.13 1kkdA16 VAL 32 HG23 0.00 0.03 0.15 -0.04 0.95 1.09 1kkdA16 LEU 33 H 0.07 -0.12 -0.94 -0.55 8.37 6.84 1kkdA16 LEU 33 HA 0.02 0.03 0.30 -0.75 4.35 3.94 1kkdA16 LEU 33 HB2 0.02 -0.08 -0.21 -0.04 1.64 1.33 1kkdA16 LEU 33 HB3 -0.00 0.12 0.18 -0.04 1.64 1.89 1kkdA16 LEU 33 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1kkdA16 LEU 33 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1kkdA16 LEU 33 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.70 1kkdA16 ARG 34 H -0.06 0.90 0.48 -0.55 8.46 9.22 1kkdA16 ARG 34 HA -0.06 0.11 0.46 -0.75 4.34 4.09 1kkdA16 ARG 34 HB2 -0.12 0.01 0.08 -0.04 1.90 1.83 1kkdA16 ARG 34 HB3 -0.08 -0.01 0.14 -0.04 1.80 1.81 1kkdA16 ARG 34 HG2 -0.19 0.24 0.15 -0.04 1.67 1.83 1kkdA16 ARG 34 HG3 -0.32 -0.16 -0.25 -0.04 1.67 0.90 1kkdA16 ARG 34 HD2 -0.22 -0.04 0.00 -0.04 3.22 2.92 1kkdA16 ARG 34 HD3 -0.12 0.01 0.03 -0.04 3.22 3.11 1kkdA16 GLU 35 H -0.11 0.33 -0.63 -0.55 8.60 7.65 1kkdA16 GLU 35 HA -0.20 -0.07 0.18 -0.75 4.29 3.44 1kkdA16 GLU 35 HB2 -0.01 -0.12 0.15 -0.04 2.09 2.07 1kkdA16 GLU 35 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1kkdA16 GLU 35 HG2 -0.05 0.07 -0.75 -0.04 2.34 1.57 1kkdA16 GLU 35 HG3 -0.06 0.13 0.04 -0.04 2.34 2.41 1kkdA16 THR 36 H -0.98 0.13 -0.13 -0.55 8.28 6.75 1kkdA16 THR 36 HA -0.27 0.22 0.54 -0.75 4.39 4.12 1kkdA16 THR 36 HB -0.65 0.01 -0.00 -0.04 4.32 3.63 1kkdA16 THR 36 HG23 -1.40 -0.00 -0.16 -0.04 1.22 -0.38 1kkdA16 TRP 37 H -0.83 0.04 -0.28 -0.55 7.97 6.35 1kkdA16 TRP 37 HA 0.40 0.17 0.61 -0.75 4.62 5.05 1kkdA16 TRP 37 HB2 0.13 0.09 -0.06 -0.04 3.23 3.34 1kkdA16 TRP 37 HB3 0.24 0.05 0.05 -0.04 3.23 3.53 1kkdA16 TRP 37 HD1 0.04 0.10 -0.10 -0.04 7.22 7.23 1kkdA16 TRP 37 HE1 0.03 -0.12 -0.19 -0.04 10.20 9.87 1kkdA16 TRP 37 HE3 0.02 0.06 -0.12 -0.04 7.59 7.51 1kkdA16 TRP 37 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.40 1kkdA16 TRP 37 HZ3 -0.02 0.04 -0.05 -0.04 7.13 7.07 1kkdA16 TRP 37 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1kkdA16 LEU 38 H 0.03 0.09 -0.53 -0.55 8.37 7.41 1kkdA16 LEU 38 HA 0.03 0.18 0.70 -0.75 4.35 4.51 1kkdA16 LEU 38 HB2 0.01 0.19 0.12 -0.04 1.64 1.91 1kkdA16 LEU 38 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1kkdA16 LEU 38 HG 0.06 0.02 0.02 -0.04 1.64 1.70 1kkdA16 LEU 38 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 1kkdA16 LEU 38 HD23 0.23 -0.05 -0.21 -0.04 0.89 0.81 1kkdA16 ILE 39 H 0.02 0.15 -0.01 -0.55 8.25 7.86 1kkdA16 ILE 39 HA 0.03 0.12 0.65 -0.75 4.18 4.22 1kkdA16 ILE 39 HB 0.01 0.03 0.06 -0.04 1.89 1.94 1kkdA16 ILE 39 HG12 -0.08 0.26 0.29 -0.04 1.49 1.93 1kkdA16 ILE 39 HG13 -0.02 -0.02 0.10 -0.04 1.21 1.22 1kkdA16 ILE 39 HG23 -0.02 0.02 0.03 -0.04 0.93 0.92 1kkdA16 ILE 39 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 1kkdA16 TYR 40 H 0.20 0.16 -0.17 -0.55 8.29 7.92 1kkdA16 TYR 40 HA 0.02 0.05 0.35 -0.75 4.56 4.22 1kkdA16 TYR 40 HB2 0.03 0.13 -0.91 -0.04 3.06 2.26 1kkdA16 TYR 40 HB3 0.02 0.02 -0.17 -0.04 2.98 2.81 1kkdA16 TYR 40 HD2 0.07 -0.06 -0.12 -0.04 7.15 7.00 1kkdA16 TYR 40 HE2 0.15 -0.08 0.05 -0.04 6.85 6.93 1kkdA16 LYS 41 H -0.09 0.10 0.09 -0.55 8.42 7.97 1kkdA16 LYS 41 HA 0.00 0.06 0.54 -0.75 4.32 4.17 1kkdA16 LYS 41 HB2 -0.05 0.00 0.20 -0.04 1.87 1.98 1kkdA16 LYS 41 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 1kkdA16 LYS 41 HG2 -0.04 0.00 0.02 -0.04 1.46 1.41 1kkdA16 LYS 41 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 1kkdA16 LYS 41 HD2 -0.11 -0.05 0.01 -0.04 1.69 1.50 1kkdA16 LYS 41 HD3 -0.12 0.02 0.06 -0.04 1.68 1.60 1kkdA16 LYS 41 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.87 1kkdA16 LYS 41 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1kkdA16 ASN 42 H 0.03 0.29 0.06 -0.55 8.53 8.37 1kkdA16 ASN 42 HA 0.03 0.08 0.63 -0.75 4.76 4.75 1kkdA16 ASN 42 HB2 0.08 0.18 -0.17 -0.04 2.88 2.93 1kkdA16 ASN 42 HB3 0.04 -0.02 0.11 -0.04 2.79 2.89 1kkdA16 ASN 42 HD21 0.04 0.02 -0.03 -0.04 7.03 7.01 1kkdA16 ASN 42 HD22 0.05 -0.04 -0.04 -0.04 7.74 7.66 1kkdA16 THR 43 H 0.01 0.07 -0.05 -0.55 8.28 7.76 1kkdA16 THR 43 HA 0.01 0.20 0.70 -0.75 4.39 4.54 1kkdA16 THR 43 HB 0.00 0.02 0.02 -0.04 4.32 4.31 1kkdA16 THR 43 HG23 0.00 -0.02 -0.25 -0.04 1.22 0.92 1kkdA16 LYS 44 H 0.00 0.11 0.11 -0.55 8.42 8.09 1kkdA16 LYS 44 HA 0.00 0.14 0.68 -0.75 4.32 4.40 1kkdA16 LYS 44 HB2 0.00 0.05 0.05 -0.04 1.87 1.94 1kkdA16 LYS 44 HB3 0.00 0.03 0.09 -0.04 1.79 1.86 1kkdA16 LYS 44 HG2 -0.00 0.02 0.10 -0.04 1.46 1.53 1kkdA16 LYS 44 HG3 0.00 -0.08 0.24 -0.04 1.46 1.58 1kkdA16 LYS 44 HD2 0.00 0.05 0.08 -0.04 1.69 1.78 1kkdA16 LYS 44 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1kkdA16 LYS 44 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1kkdA16 LYS 44 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1kkdA16 LEU 45 H 0.01 0.27 0.13 -0.55 8.37 8.22 1kkdA16 LEU 45 HA 0.01 0.12 0.50 -0.75 4.35 4.23 1kkdA16 LEU 45 HB2 0.01 0.00 0.20 -0.04 1.64 1.81 1kkdA16 LEU 45 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 1kkdA16 LEU 45 HG 0.01 0.13 -0.06 -0.04 1.64 1.68 1kkdA16 LEU 45 HD13 0.01 0.00 0.03 -0.04 0.93 0.92 1kkdA16 LEU 45 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 1kkdA16 VAL 46 H 0.01 0.59 -0.47 -0.55 8.24 7.82 1kkdA16 VAL 46 HA 0.01 0.11 0.86 -0.75 4.13 4.35 1kkdA16 VAL 46 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1kkdA16 VAL 46 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1kkdA16 VAL 46 HG23 0.00 0.07 -0.31 -0.04 0.95 0.67 1kkdA16 LYS 47 H 0.01 0.12 0.04 -0.55 8.42 8.03 1kkdA16 LYS 47 HA 0.01 0.22 0.76 -0.75 4.32 4.56 1kkdA16 LYS 47 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 1kkdA16 LYS 47 HB3 0.01 0.05 -0.13 -0.04 1.79 1.68 1kkdA16 LYS 47 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 1kkdA16 LYS 47 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 1kkdA16 LYS 47 HD2 0.01 0.05 -0.07 -0.04 1.69 1.65 1kkdA16 LYS 47 HD3 0.01 -0.11 -0.18 -0.04 1.68 1.35 1kkdA16 LYS 47 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 1kkdA16 LYS 47 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1kkdA16 LYS 48 H 0.01 -0.01 0.09 -0.55 8.42 7.95 1kkdA16 LYS 48 HA 0.01 0.03 0.53 -0.75 4.32 4.13 1kkdA16 LYS 48 HB2 0.01 0.04 0.07 -0.04 1.87 1.94 1kkdA16 LYS 48 HB3 0.01 -0.03 0.12 -0.04 1.79 1.84 1kkdA16 LYS 48 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1kkdA16 LYS 48 HG3 0.01 -0.08 0.12 -0.04 1.46 1.47 1kkdA16 LYS 48 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1kkdA16 LYS 48 HD3 0.01 0.30 -0.12 -0.04 1.68 1.82 1kkdA16 LYS 48 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1kkdA16 LYS 48 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1kkdA16 ILE 49 H 0.00 0.04 0.15 -0.55 8.25 7.89 1kkdA16 ILE 49 HA 0.02 0.10 0.34 -0.75 4.18 3.89 1kkdA16 ILE 49 HB 0.01 -0.11 0.18 -0.04 1.89 1.93 1kkdA16 ILE 49 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 1kkdA16 ILE 49 HG13 -0.02 0.03 -0.02 -0.04 1.21 1.17 1kkdA16 ILE 49 HG23 -0.01 0.03 0.09 -0.04 0.93 1.00 1kkdA16 ILE 49 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1kkdA16 ASP 50 H 0.06 -0.03 0.13 -0.55 8.40 8.01 1kkdA16 ASP 50 HA 0.03 0.13 0.40 -0.75 4.63 4.44 1kkdA16 ASP 50 HB2 0.02 0.15 -0.38 -0.04 2.71 2.46 1kkdA16 ASP 50 HB3 0.03 -0.12 -0.11 -0.04 2.70 2.47 1kkdA16 HIS 51 H 0.12 0.02 0.15 -0.55 8.41 8.15 1kkdA16 HIS 51 HA -0.00 -0.00 0.42 -0.75 4.63 4.29 1kkdA16 HIS 51 HB2 -0.00 -0.13 -0.12 -0.04 3.26 2.97 1kkdA16 HIS 51 HB3 -0.00 0.13 0.18 -0.04 3.20 3.47 1kkdA16 HIS 51 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 1kkdA16 HIS 51 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 1kkdA16 ALA 52 H -0.03 -0.01 0.03 -0.55 8.40 7.84 1kkdA16 ALA 52 HA -0.03 0.13 0.35 -0.75 4.34 4.05 1kkdA16 ALA 52 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 1kkdA16 LYS 53 H -0.04 0.17 0.02 -0.55 8.42 8.01 1kkdA16 LYS 53 HA -0.09 0.06 0.58 -0.75 4.32 4.11 1kkdA16 LYS 53 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.82 1kkdA16 LYS 53 HB3 -0.10 0.17 -0.26 -0.04 1.79 1.57 1kkdA16 LYS 53 HG2 -0.03 -0.04 0.22 -0.04 1.46 1.56 1kkdA16 LYS 53 HG3 -0.04 -0.03 0.09 -0.04 1.46 1.44 1kkdA16 LYS 53 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.70 1kkdA16 LYS 53 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1kkdA16 LYS 53 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1kkdA16 LYS 53 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1kkdA16 VAL 54 H -0.05 0.20 -0.05 -0.55 8.24 7.79 1kkdA16 VAL 54 HA -0.03 0.21 0.93 -0.75 4.13 4.49 1kkdA16 VAL 54 HB -0.03 0.01 0.19 -0.04 2.12 2.25 1kkdA16 VAL 54 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 1kkdA16 VAL 54 HG23 -0.02 -0.02 -0.28 -0.04 0.95 0.59 1kkdA16 ARG 55 H -0.05 0.29 -0.16 -0.55 8.46 8.00 1kkdA16 ARG 55 HA -0.03 0.09 0.64 -0.75 4.34 4.29 1kkdA16 ARG 55 HB2 -0.05 0.07 -0.02 -0.04 1.90 1.86 1kkdA16 ARG 55 HB3 -0.04 0.09 -0.04 -0.04 1.80 1.77 1kkdA16 ARG 55 HG2 -0.08 -0.02 0.05 -0.04 1.67 1.58 1kkdA16 ARG 55 HG3 -0.08 0.04 -0.05 -0.04 1.67 1.55 1kkdA16 ARG 55 HD2 -0.05 0.08 -0.16 -0.04 3.22 3.05 1kkdA16 ARG 55 HD3 -0.06 -0.30 -0.20 -0.04 3.22 2.62 1kkdA16 LYS 56 H -0.01 0.15 0.14 -0.55 8.42 8.15 1kkdA16 LYS 56 HA -0.06 0.23 0.91 -0.75 4.32 4.65 1kkdA16 LYS 56 HB2 0.05 -0.02 0.09 -0.04 1.87 1.94 1kkdA16 LYS 56 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1kkdA16 LYS 56 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1kkdA16 LYS 56 HG3 0.04 0.00 -0.19 -0.04 1.46 1.27 1kkdA16 LYS 56 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 1kkdA16 LYS 56 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1kkdA16 LYS 56 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1kkdA16 LYS 56 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1kkdA16 HIS 57 H 0.24 0.17 -0.00 -0.55 8.41 8.27 1kkdA16 HIS 57 HA -0.01 0.14 0.68 -0.75 4.63 4.68 1kkdA16 HIS 57 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 1kkdA16 HIS 57 HB3 -0.01 0.09 -0.19 -0.04 3.20 3.05 1kkdA16 HIS 57 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 1kkdA16 HIS 57 HE1 0.00 0.00 0.02 -0.04 7.75 7.74 1kkdA16 GLN 58 H 0.07 0.29 0.05 -0.55 8.47 8.33 1kkdA16 GLN 58 HA -0.03 0.12 0.55 -0.75 4.36 4.24 1kkdA16 GLN 58 HB2 0.06 0.05 0.04 -0.04 2.15 2.26 1kkdA16 GLN 58 HB3 0.06 0.13 -0.13 -0.04 2.02 2.04 1kkdA16 GLN 58 HG2 0.08 -0.13 -0.05 -0.04 2.40 2.26 1kkdA16 GLN 58 HG3 0.06 0.02 -0.21 -0.04 2.39 2.23 1kkdA16 GLN 58 HE21 0.09 -0.14 -0.05 -0.04 6.97 6.83 1kkdA16 GLN 58 HE22 0.07 0.05 -0.04 -0.04 7.69 7.73 1kkdA16 ARG 59 H 0.00 0.25 0.15 -0.55 8.46 8.30 1kkdA16 ARG 59 HA 0.05 0.20 1.02 -0.75 4.34 4.86 1kkdA16 ARG 59 HB2 -0.02 -0.03 0.00 -0.04 1.90 1.81 1kkdA16 ARG 59 HB3 0.04 0.09 -0.15 -0.04 1.80 1.73 1kkdA16 ARG 59 HG2 0.02 0.03 0.00 -0.04 1.67 1.67 1kkdA16 ARG 59 HG3 0.02 0.07 0.01 -0.04 1.67 1.74 1kkdA16 ARG 59 HD2 -0.02 -0.05 -0.14 -0.04 3.22 2.97 1kkdA16 ARG 59 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1kkdA16 LYS 60 H 0.07 0.15 0.11 -0.55 8.42 8.19 1kkdA16 LYS 60 HA 0.11 0.05 0.45 -0.75 4.32 4.18 1kkdA16 LYS 60 HB2 0.04 -0.02 0.18 -0.04 1.87 2.04 1kkdA16 LYS 60 HB3 0.04 0.02 0.06 -0.04 1.79 1.86 1kkdA16 LYS 60 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1kkdA16 LYS 60 HG3 0.02 0.03 0.01 -0.04 1.46 1.49 1kkdA16 LYS 60 HD2 0.04 0.02 -0.07 -0.04 1.69 1.65 1kkdA16 LYS 60 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.61 1kkdA16 LYS 60 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1kkdA16 LYS 60 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1kkdA16 PHE 61 H 0.23 0.26 0.32 -0.55 8.34 8.59 1kkdA16 PHE 61 HA -0.00 0.13 0.89 -0.75 4.62 4.89 1kkdA16 PHE 61 HB2 -0.00 0.00 0.03 -0.04 3.15 3.14 1kkdA16 PHE 61 HB3 -0.01 0.03 -0.20 -0.04 3.06 2.84 1kkdA16 PHE 61 HD2 -0.01 0.13 0.05 -0.04 7.28 7.41 1kkdA16 PHE 61 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 1kkdA16 PHE 61 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 1kkdA16 LEU 62 H -0.00 0.25 0.19 -0.55 8.37 8.26 1kkdA16 LEU 62 HA -0.36 0.20 0.81 -0.75 4.35 4.24 1kkdA16 LEU 62 HB2 -0.13 0.01 0.07 -0.04 1.64 1.56 1kkdA16 LEU 62 HB3 -0.13 0.00 -0.23 -0.04 1.64 1.24 1kkdA16 LEU 62 HG -0.04 -0.03 -0.28 -0.04 1.64 1.25 1kkdA16 LEU 62 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1kkdA16 LEU 62 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1kkdA16 GLN 63 H -0.09 0.23 0.08 -0.55 8.47 8.14 1kkdA16 GLN 63 HA 0.00 0.16 0.98 -0.75 4.36 4.75 1kkdA16 GLN 63 HB2 -0.02 0.00 0.10 -0.04 2.15 2.19 1kkdA16 GLN 63 HB3 0.01 0.00 0.05 -0.04 2.02 2.03 1kkdA16 GLN 63 HG2 0.06 0.12 -0.21 -0.04 2.40 2.33 1kkdA16 GLN 63 HG3 0.06 0.01 -0.07 -0.04 2.39 2.35 1kkdA16 GLN 63 HE21 0.04 0.10 0.12 -0.04 6.97 7.19 1kkdA16 GLN 63 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1kkdA16 ALA 64 H 0.00 0.19 -0.11 -0.55 8.40 7.94 1kkdA16 ALA 64 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1kkdA16 ALA 64 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1kkdA16 ILE 65 H 0.04 0.06 0.03 -0.55 8.25 7.83 1kkdA16 ILE 65 HA 0.02 0.27 0.88 -0.75 4.18 4.60 1kkdA16 ILE 65 HB 0.10 -0.07 0.19 -0.04 1.89 2.07 1kkdA16 ILE 65 HG12 0.01 0.09 -0.02 -0.04 1.49 1.53 1kkdA16 ILE 65 HG13 0.02 -0.17 -0.20 -0.04 1.21 0.82 1kkdA16 ILE 65 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1kkdA16 ILE 65 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1kkdA16 HIS 66 H 0.29 0.15 0.04 -0.55 8.41 8.35 1kkdA16 HIS 66 HA -0.00 0.27 0.83 -0.75 4.63 4.97 1kkdA16 HIS 66 HB2 -0.00 0.04 0.16 -0.04 3.26 3.41 1kkdA16 HIS 66 HB3 -0.00 0.05 -0.10 -0.04 3.20 3.11 1kkdA16 HIS 66 HD2 -0.00 0.03 0.06 -0.04 6.97 7.01 1kkdA16 HIS 66 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1kkdA16 GLN 67 H 0.04 0.11 -0.18 -0.55 8.47 7.89 1kkdA16 GLN 67 HA -0.09 0.12 0.51 -0.75 4.36 4.14 1kkdA16 GLN 67 HB2 -0.02 0.08 0.14 -0.04 2.15 2.32 1kkdA16 GLN 67 HB3 0.01 -0.09 0.10 -0.04 2.02 2.00 1kkdA16 GLN 67 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.36 1kkdA16 GLN 67 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 1kkdA16 GLN 67 HE21 0.02 0.06 -0.18 -0.04 6.97 6.83 1kkdA16 GLN 67 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.56 1kkdA16 LEU 68 H -0.19 0.66 -0.02 -0.55 8.37 8.28 1kkdA16 LEU 68 HA -0.04 0.03 0.33 -0.75 4.35 3.92 1kkdA16 LEU 68 HB2 -0.13 0.04 0.09 -0.04 1.64 1.59 1kkdA16 LEU 68 HB3 -0.05 0.01 0.15 -0.04 1.64 1.71 1kkdA16 LEU 68 HG -0.04 -0.08 -0.09 -0.04 1.64 1.40 1kkdA16 LEU 68 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1kkdA16 LEU 68 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1kkdA16 ARG 69 H -0.03 0.11 0.18 -0.55 8.46 8.16 1kkdA16 ARG 69 HA -0.03 0.27 0.93 -0.75 4.34 4.75 1kkdA16 ARG 69 HB2 -0.02 -0.00 0.08 -0.04 1.90 1.92 1kkdA16 ARG 69 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 1kkdA16 ARG 69 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.61 1kkdA16 ARG 69 HG3 -0.02 0.14 -0.18 -0.04 1.67 1.56 1kkdA16 ARG 69 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1kkdA16 ARG 69 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1kkdA16 SER 70 H -0.02 0.20 0.01 -0.55 8.46 8.09 1kkdA16 SER 70 HA -0.02 0.21 0.80 -0.75 4.49 4.73 1kkdA16 SER 70 HB2 -0.03 0.05 -0.13 -0.04 3.95 3.80 1kkdA16 SER 70 HB3 -0.02 -0.04 0.22 -0.04 3.93 4.05 1kkdA16 VAL 71 H -0.01 0.26 -0.08 -0.55 8.24 7.86 1kkdA16 VAL 71 HA -0.01 0.11 0.44 -0.75 4.13 3.91 1kkdA16 VAL 71 HB -0.01 0.05 0.08 -0.04 2.12 2.20 1kkdA16 VAL 71 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.91 1kkdA16 VAL 71 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 1kkdA16 LYS 72 H -0.01 0.84 0.10 -0.55 8.42 8.80 1kkdA16 LYS 72 HA -0.01 0.04 0.26 -0.75 4.32 3.87 1kkdA16 LYS 72 HB2 -0.00 0.04 -0.25 -0.04 1.87 1.62 1kkdA16 LYS 72 HB3 -0.00 -0.03 0.21 -0.04 1.79 1.93 1kkdA16 LYS 72 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 1kkdA16 LYS 72 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1kkdA16 LYS 72 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1kkdA16 LYS 72 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1kkdA16 LYS 72 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1kkdA16 LYS 72 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1kkdA16 MET 73 H -0.01 -0.03 -0.72 -0.55 8.47 7.16 1kkdA16 MET 73 HA -0.01 -0.01 0.20 -0.75 4.52 3.95 1kkdA16 MET 73 HB2 -0.00 0.10 0.22 -0.04 2.15 2.43 1kkdA16 MET 73 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.94 1kkdA16 MET 73 HG2 -0.01 -0.01 -0.12 -0.04 2.63 2.46 1kkdA16 MET 73 HG3 -0.00 -0.06 -0.50 -0.04 2.56 1.95 1kkdA16 MET 73 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.01 1kkdA16 GLU 74 H -0.00 0.62 0.33 -0.55 8.60 9.00 1kkdA16 GLU 74 HA -0.00 -0.09 0.37 -0.75 4.29 3.82 1kkdA16 GLU 74 HB2 -0.00 0.25 -0.13 -0.04 2.09 2.16 1kkdA16 GLU 74 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 1kkdA16 GLU 74 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 1kkdA16 GLU 74 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1kkdA16 GLN 75 H -0.00 0.07 -0.19 -0.55 8.47 7.81 1kkdA16 GLN 75 HA -0.00 0.21 0.85 -0.75 4.36 4.66 1kkdA16 GLN 75 HB2 -0.00 -0.08 -0.16 -0.04 2.15 1.87 1kkdA16 GLN 75 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1kkdA16 GLN 75 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 1kkdA16 GLN 75 HG3 -0.00 0.23 -0.14 -0.04 2.39 2.43 1kkdA16 GLN 75 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1kkdA16 GLN 75 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1kkdA16 ARG 76 H -0.00 0.12 -0.10 -0.55 8.46 7.93 1kkdA16 ARG 76 HA -0.00 -0.05 0.38 -0.75 4.34 3.92 1kkdA16 ARG 76 HB2 -0.00 0.07 -0.11 -0.04 1.90 1.81 1kkdA16 ARG 76 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 1kkdA16 ARG 76 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1kkdA16 ARG 76 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1kkdA16 ARG 76 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.17 1kkdA16 ARG 76 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 1kkdA16 LYS 77 H -0.00 -0.02 0.03 -0.55 8.42 7.87 1kkdA16 LYS 77 HA -0.00 0.15 0.44 -0.75 4.32 4.15 1kkdA16 LYS 77 HB2 -0.00 -0.08 0.10 -0.04 1.87 1.84 1kkdA16 LYS 77 HB3 -0.00 0.12 0.03 -0.04 1.79 1.89 1kkdA16 LYS 77 HG2 -0.00 0.02 0.12 -0.04 1.46 1.56 1kkdA16 LYS 77 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1kkdA16 LYS 77 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1kkdA16 LYS 77 HD3 -0.00 0.02 0.03 -0.04 1.68 1.70 1kkdA16 LYS 77 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.83 1kkdA16 LYS 77 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1kkdA16 LEU 78 H -0.00 0.12 0.18 -0.55 8.37 8.12 1kkdA16 LEU 78 HA -0.00 0.20 0.91 -0.75 4.35 4.70 1kkdA16 LEU 78 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.66 1kkdA16 LEU 78 HB3 -0.00 0.06 0.00 -0.04 1.64 1.65 1kkdA16 LEU 78 HG -0.00 0.01 -0.29 -0.04 1.64 1.32 1kkdA16 LEU 78 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 1kkdA16 LEU 78 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1kkdA16 ASN 79 H -0.00 0.05 0.10 -0.55 8.53 8.13 1kkdA16 ASN 79 HA -0.00 0.12 0.44 -0.75 4.76 4.57 1kkdA16 ASN 79 HB2 -0.00 0.01 -0.45 -0.04 2.88 2.40 1kkdA16 ASN 79 HB3 -0.00 -0.01 -0.12 -0.04 2.79 2.62 1kkdA16 ASN 79 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 1kkdA16 ASN 79 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 1kkdA16 ASP 80 H -0.00 0.08 0.13 -0.55 8.40 8.06 1kkdA16 ASP 80 HA -0.00 0.09 0.47 -0.75 4.63 4.43 1kkdA16 ASP 80 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1kkdA16 ASP 80 HB3 -0.00 0.03 0.12 -0.04 2.70 2.80 1kkdA16 GLN 81 H -0.00 0.38 0.21 -0.55 8.47 8.51 1kkdA16 GLN 81 HA -0.00 0.03 0.50 -0.75 4.36 4.13 1kkdA16 GLN 81 HB2 -0.00 -0.08 -0.39 -0.04 2.15 1.64 1kkdA16 GLN 81 HB3 -0.00 -0.01 -0.05 -0.04 2.02 1.92 1kkdA16 GLN 81 HG2 -0.00 0.10 0.29 -0.04 2.40 2.75 1kkdA16 GLN 81 HG3 -0.00 -0.05 -0.04 -0.04 2.39 2.26 1kkdA16 GLN 81 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1kkdA16 GLN 81 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1kkdA16 ALA 82 H -0.00 0.33 0.20 -0.55 8.40 8.38 1kkdA16 ALA 82 HA -0.00 0.11 0.40 -0.75 4.34 4.10 1kkdA16 ALA 82 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 1kkdA16 ASN 83 H -0.00 0.40 0.16 -0.55 8.53 8.54 1kkdA16 ASN 83 HA -0.00 0.09 0.45 -0.75 4.76 4.55 1kkdA16 ASN 83 HB2 -0.00 0.03 -0.43 -0.04 2.88 2.45 1kkdA16 ASN 83 HB3 -0.00 -0.06 -0.28 -0.04 2.79 2.42 1kkdA16 ASN 83 HD21 -0.00 -0.21 -0.15 -0.04 7.03 6.63 1kkdA16 ASN 83 HD22 -0.00 0.10 -0.12 -0.04 7.74 7.68 1kkdA16 THR 84 H -0.00 0.12 0.08 -0.55 8.28 7.93 1kkdA16 THR 84 HA -0.00 0.11 0.37 -0.75 4.39 4.12 1kkdA16 THR 84 HB -0.00 -0.24 0.19 -0.04 4.32 4.24 1kkdA16 THR 84 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1kkdA16 LEU 85 H -0.00 -0.21 0.01 -0.55 8.37 7.62 1kkdA16 LEU 85 HA -0.00 0.22 0.49 -0.75 4.35 4.30 1kkdA16 LEU 85 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.61 1kkdA16 LEU 85 HB3 -0.00 0.19 0.07 -0.04 1.64 1.87 1kkdA16 LEU 85 HG -0.00 -0.25 -0.16 -0.04 1.64 1.19 1kkdA16 LEU 85 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 1kkdA16 LEU 85 HD23 -0.00 0.04 -0.11 -0.04 0.89 0.79 1kkdA16 VAL 86 H -0.00 0.00 0.03 -0.55 8.24 7.72 1kkdA16 VAL 86 HA 0.00 0.09 0.37 -0.75 4.13 3.84 1kkdA16 VAL 86 HB 0.00 0.32 0.05 -0.04 2.12 2.45 1kkdA16 VAL 86 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1kkdA16 VAL 86 HG23 0.00 -0.01 0.09 -0.04 0.95 1.00 1kkdA16 ASP 87 H -0.00 0.13 -0.01 -0.55 8.40 7.97 1kkdA16 ASP 87 HA -0.00 0.30 1.00 -0.75 4.63 5.17 1kkdA16 ASP 87 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.64 1kkdA16 ASP 87 HB3 -0.00 0.01 0.23 -0.04 2.70 2.90 1kkdA16 LEU 88 H -0.00 0.23 -0.10 -0.55 8.37 7.95 1kkdA16 LEU 88 HA -0.00 0.09 0.35 -0.75 4.35 4.03 1kkdA16 LEU 88 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 1kkdA16 LEU 88 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1kkdA16 LEU 88 HG 0.00 0.07 -0.30 -0.04 1.64 1.37 1kkdA16 LEU 88 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1kkdA16 LEU 88 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1kkdA16 ALA 89 H -0.00 -0.05 -0.38 -0.55 8.40 7.42 1kkdA16 ALA 89 HA -0.00 0.07 0.37 -0.75 4.34 4.02 1kkdA16 ALA 89 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1kkdA16 LYS 90 H -0.00 -0.02 -0.10 -0.55 8.42 7.74 1kkdA16 LYS 90 HA -0.00 -0.00 0.31 -0.75 4.32 3.88 1kkdA16 LYS 90 HB2 -0.00 0.15 -0.49 -0.04 1.87 1.49 1kkdA16 LYS 90 HB3 -0.00 0.10 0.13 -0.04 1.79 1.98 1kkdA16 LYS 90 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1kkdA16 LYS 90 HG3 -0.00 -0.15 0.14 -0.04 1.46 1.42 1kkdA16 LYS 90 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1kkdA16 LYS 90 HD3 -0.00 0.06 -0.02 -0.04 1.68 1.68 1kkdA16 LYS 90 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1kkdA16 LYS 90 HE3 -0.00 -0.08 0.03 -0.04 2.99 2.89 1kkdA16 THR 91 H -0.00 0.15 0.08 -0.55 8.28 7.95 1kkdA16 THR 91 HA -0.00 0.08 0.48 -0.75 4.39 4.19 1kkdA16 THR 91 HB -0.00 0.05 0.18 -0.04 4.32 4.51 1kkdA16 THR 91 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1kkdA16 GLN 92 H -0.00 0.69 -0.24 -0.55 8.47 8.37 1kkdA16 GLN 92 HA -0.00 0.20 0.63 -0.75 4.36 4.44 1kkdA16 GLN 92 HB2 -0.00 0.18 -0.08 -0.04 2.15 2.21 1kkdA16 GLN 92 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1kkdA16 GLN 92 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.39 1kkdA16 GLN 92 HG3 -0.00 0.01 0.00 -0.04 2.39 2.36 1kkdA16 GLN 92 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1kkdA16 GLN 92 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64