============================================================================= 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 41.518 -29.016 3.732 -99.200 -91.000 HIS 13 0.900 47.773 -24.798 -3.455 -99.200 -91.000 PHE 15 1.000 41.501 -22.048 -7.497 -99.200 -91.000 TRP 37 1.040 33.916 3.099 3.175 -99.200 -91.000 TRP6 37 1.020 33.818 3.843 0.950 -99.200 -91.000 TYR 40 0.840 26.255 0.980 3.520 -99.200 -91.000 HIS 51 0.900 3.295 14.279 0.817 -99.200 -91.000 HIS 57 0.900 -9.623 21.416 2.925 -99.200 -91.000 PHE 61 1.000 -15.680 18.076 12.538 -99.200 -91.000 HIS 66 0.900 -31.025 25.704 0.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kkdA19 ARG 1 H 0.00 0.00 0.09 -0.55 8.46 8.00 1kkdA19 ARG 1 HA 0.00 -0.08 0.14 -0.75 4.34 3.65 1kkdA19 ARG 1 HB2 0.00 -0.03 0.01 -0.04 1.90 1.85 1kkdA19 ARG 1 HB3 0.00 -0.05 0.02 -0.04 1.80 1.74 1kkdA19 ARG 1 HG2 0.00 0.14 -0.42 -0.04 1.67 1.35 1kkdA19 ARG 1 HG3 0.01 0.01 -0.12 -0.04 1.67 1.52 1kkdA19 ARG 1 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 1kkdA19 ARG 1 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1kkdA19 LYS 2 H 0.00 0.10 0.06 -0.55 8.42 8.03 1kkdA19 LYS 2 HA 0.00 -0.01 0.48 -0.75 4.32 4.03 1kkdA19 LYS 2 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1kkdA19 LYS 2 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 1kkdA19 LYS 2 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 1kkdA19 LYS 2 HG3 0.00 0.01 0.20 -0.04 1.46 1.63 1kkdA19 LYS 2 HD2 -0.00 0.03 -0.16 -0.04 1.69 1.53 1kkdA19 LYS 2 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1kkdA19 LYS 2 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1kkdA19 LYS 2 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1kkdA19 LEU 3 H 0.00 0.06 0.19 -0.55 8.37 8.08 1kkdA19 LEU 3 HA 0.00 -0.07 0.41 -0.75 4.35 3.94 1kkdA19 LEU 3 HB2 0.00 -0.07 -0.46 -0.04 1.64 1.07 1kkdA19 LEU 3 HB3 0.00 0.11 0.04 -0.04 1.64 1.75 1kkdA19 LEU 3 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 1kkdA19 LEU 3 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1kkdA19 LEU 3 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 1kkdA19 GLU 4 H 0.00 0.04 0.10 -0.55 8.60 8.19 1kkdA19 GLU 4 HA 0.01 0.11 0.45 -0.75 4.29 4.11 1kkdA19 GLU 4 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1kkdA19 GLU 4 HB3 0.01 0.08 -0.05 -0.04 1.99 1.99 1kkdA19 GLU 4 HG2 0.01 -0.08 0.11 -0.04 2.34 2.34 1kkdA19 GLU 4 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1kkdA19 LEU 5 H 0.01 0.07 0.10 -0.55 8.37 8.01 1kkdA19 LEU 5 HA 0.02 0.03 0.34 -0.75 4.35 3.99 1kkdA19 LEU 5 HB2 0.02 -0.01 0.14 -0.04 1.64 1.74 1kkdA19 LEU 5 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 1kkdA19 LEU 5 HG 0.04 -0.02 0.07 -0.04 1.64 1.68 1kkdA19 LEU 5 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1kkdA19 LEU 5 HD23 0.05 0.02 -0.04 -0.04 0.89 0.89 1kkdA19 THR 6 H 0.02 0.08 0.14 -0.55 8.28 7.97 1kkdA19 THR 6 HA 0.01 0.04 0.39 -0.75 4.39 4.07 1kkdA19 THR 6 HB -0.02 0.04 0.01 -0.04 4.32 4.30 1kkdA19 THR 6 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 1kkdA19 LYS 7 H 0.01 0.10 0.18 -0.55 8.42 8.16 1kkdA19 LYS 7 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1kkdA19 LYS 7 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 1kkdA19 LYS 7 HB3 0.02 0.05 0.12 -0.04 1.79 1.93 1kkdA19 LYS 7 HG2 0.01 -0.04 0.18 -0.04 1.46 1.56 1kkdA19 LYS 7 HG3 0.01 -0.01 0.14 -0.04 1.46 1.56 1kkdA19 LYS 7 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 1kkdA19 LYS 7 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1kkdA19 LYS 7 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1kkdA19 LYS 7 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1kkdA19 ALA 8 H 0.06 0.14 0.09 -0.55 8.40 8.15 1kkdA19 ALA 8 HA 0.07 0.13 0.53 -0.75 4.34 4.31 1kkdA19 ALA 8 HB3 0.10 -0.02 -0.00 -0.04 1.41 1.44 1kkdA19 GLU 9 H 0.19 0.24 0.15 -0.55 8.60 8.63 1kkdA19 GLU 9 HA 0.01 0.06 0.32 -0.75 4.29 3.93 1kkdA19 GLU 9 HB2 0.05 0.13 -0.34 -0.04 2.09 1.88 1kkdA19 GLU 9 HB3 0.02 0.05 0.20 -0.04 1.99 2.22 1kkdA19 GLU 9 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 1kkdA19 GLU 9 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1kkdA19 LYS 10 H 0.21 -0.26 -0.53 -0.55 8.42 7.28 1kkdA19 LYS 10 HA -0.01 0.29 0.85 -0.75 4.32 4.70 1kkdA19 LYS 10 HB2 0.19 -0.02 -0.23 -0.04 1.87 1.77 1kkdA19 LYS 10 HB3 0.20 0.10 -0.12 -0.04 1.79 1.93 1kkdA19 LYS 10 HG2 0.15 0.37 -0.15 -0.04 1.46 1.79 1kkdA19 LYS 10 HG3 0.17 -0.31 -0.01 -0.04 1.46 1.26 1kkdA19 LYS 10 HD2 0.13 0.01 -0.01 -0.04 1.69 1.78 1kkdA19 LYS 10 HD3 0.32 -0.12 -0.10 -0.04 1.68 1.74 1kkdA19 LYS 10 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.96 1kkdA19 LYS 10 HE3 0.26 0.09 -0.06 -0.04 2.99 3.23 1kkdA19 HIS 11 H 0.28 -0.12 0.03 -0.55 8.41 8.05 1kkdA19 HIS 11 HA 0.02 -0.04 0.33 -0.75 4.63 4.19 1kkdA19 HIS 11 HB2 -0.00 0.23 -0.21 -0.04 3.26 3.23 1kkdA19 HIS 11 HB3 0.00 0.02 0.18 -0.04 3.20 3.36 1kkdA19 HIS 11 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.95 1kkdA19 HIS 11 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1kkdA19 VAL 12 H 0.12 -0.04 -0.09 -0.55 8.24 7.67 1kkdA19 VAL 12 HA 0.18 -0.09 0.32 -0.75 4.13 3.79 1kkdA19 VAL 12 HB 0.08 0.33 0.08 -0.04 2.12 2.57 1kkdA19 VAL 12 HG13 0.16 -0.03 -0.10 -0.04 0.97 0.96 1kkdA19 VAL 12 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.69 1kkdA19 HIS 13 H 0.45 0.00 0.04 -0.55 8.41 8.36 1kkdA19 HIS 13 HA 0.07 0.28 0.66 -0.75 4.63 4.88 1kkdA19 HIS 13 HB2 0.10 -0.09 0.12 -0.04 3.26 3.35 1kkdA19 HIS 13 HB3 0.00 0.08 -0.02 -0.04 3.20 3.22 1kkdA19 HIS 13 HD2 0.09 -0.15 -0.20 -0.04 6.97 6.66 1kkdA19 HIS 13 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1kkdA19 ASN 14 H 0.22 0.03 -0.07 -0.55 8.53 8.16 1kkdA19 ASN 14 HA 0.12 -0.03 0.32 -0.75 4.76 4.41 1kkdA19 ASN 14 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 1kkdA19 ASN 14 HB3 0.03 0.31 0.14 -0.04 2.79 3.23 1kkdA19 ASN 14 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.94 1kkdA19 ASN 14 HD22 -0.06 0.00 -0.00 -0.04 7.74 7.64 1kkdA19 PHE 15 H 0.29 -0.02 0.10 -0.55 8.34 8.15 1kkdA19 PHE 15 HA 0.01 0.30 0.96 -0.75 4.62 5.14 1kkdA19 PHE 15 HB2 0.01 -0.11 0.14 -0.04 3.15 3.16 1kkdA19 PHE 15 HB3 0.01 0.10 -0.02 -0.04 3.06 3.10 1kkdA19 PHE 15 HD2 0.02 -0.07 -0.04 -0.04 7.28 7.15 1kkdA19 PHE 15 HE2 0.01 -0.03 0.00 -0.04 7.38 7.32 1kkdA19 PHE 15 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 1kkdA19 MET 16 H 0.17 -0.09 0.12 -0.55 8.47 8.13 1kkdA19 MET 16 HA 0.07 0.22 0.64 -0.75 4.52 4.69 1kkdA19 MET 16 HB2 0.06 -0.14 0.07 -0.04 2.15 2.09 1kkdA19 MET 16 HB3 0.04 0.10 -0.12 -0.04 2.03 2.01 1kkdA19 MET 16 HG2 0.08 0.02 -0.08 -0.04 2.63 2.61 1kkdA19 MET 16 HG3 0.05 -0.04 0.01 -0.04 2.56 2.54 1kkdA19 MET 16 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1kkdA19 MET 17 H 0.06 -0.11 -0.04 -0.55 8.47 7.83 1kkdA19 MET 17 HA 0.03 -0.07 0.33 -0.75 4.52 4.06 1kkdA19 MET 17 HB2 0.01 0.17 0.13 -0.04 2.15 2.42 1kkdA19 MET 17 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 1kkdA19 MET 17 HG2 0.04 -0.30 -0.76 -0.04 2.63 1.57 1kkdA19 MET 17 HG3 0.02 0.34 -1.00 -0.04 2.56 1.88 1kkdA19 MET 17 HE3 -0.02 0.04 -0.11 -0.04 2.10 1.97 1kkdA19 ASP 18 H 0.01 0.08 0.06 -0.55 8.40 8.01 1kkdA19 ASP 18 HA 0.00 -0.01 0.34 -0.75 4.63 4.21 1kkdA19 ASP 18 HB2 -0.00 0.11 -0.28 -0.04 2.71 2.50 1kkdA19 ASP 18 HB3 -0.01 -0.07 -0.01 -0.04 2.70 2.57 1kkdA19 THR 19 H 0.01 0.10 -0.09 -0.55 8.28 7.75 1kkdA19 THR 19 HA 0.00 0.25 0.57 -0.75 4.39 4.45 1kkdA19 THR 19 HB 0.01 0.05 0.08 -0.04 4.32 4.42 1kkdA19 THR 19 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 1kkdA19 GLN 20 H -0.01 0.35 -0.32 -0.55 8.47 7.95 1kkdA19 GLN 20 HA -0.01 0.10 0.40 -0.75 4.36 4.09 1kkdA19 GLN 20 HB2 -0.01 -0.11 -0.43 -0.04 2.15 1.56 1kkdA19 GLN 20 HB3 -0.02 -0.00 -0.11 -0.04 2.02 1.85 1kkdA19 GLN 20 HG2 -0.01 -0.03 0.16 -0.04 2.40 2.48 1kkdA19 GLN 20 HG3 -0.00 0.22 0.18 -0.04 2.39 2.74 1kkdA19 GLN 20 HE21 -0.00 0.03 0.03 -0.04 6.97 6.98 1kkdA19 GLN 20 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 1kkdA19 LEU 21 H -0.02 0.17 -0.09 -0.55 8.37 7.89 1kkdA19 LEU 21 HA -0.06 0.13 0.76 -0.75 4.35 4.42 1kkdA19 LEU 21 HB2 -0.08 -0.05 0.10 -0.04 1.64 1.57 1kkdA19 LEU 21 HB3 -0.07 0.13 -0.10 -0.04 1.64 1.56 1kkdA19 LEU 21 HG -0.03 0.00 0.17 -0.04 1.64 1.74 1kkdA19 LEU 21 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1kkdA19 LEU 21 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1kkdA19 THR 22 H -0.04 0.18 0.07 -0.55 8.28 7.94 1kkdA19 THR 22 HA -0.02 0.18 0.92 -0.75 4.39 4.72 1kkdA19 THR 22 HB -0.01 0.25 0.11 -0.04 4.32 4.63 1kkdA19 THR 22 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 1kkdA19 LYS 23 H -0.06 -0.02 -0.24 -0.55 8.42 7.54 1kkdA19 LYS 23 HA -0.05 0.10 0.34 -0.75 4.32 3.96 1kkdA19 LYS 23 HB2 -0.11 -0.06 0.15 -0.04 1.87 1.82 1kkdA19 LYS 23 HB3 -0.08 0.06 0.16 -0.04 1.79 1.89 1kkdA19 LYS 23 HG2 -0.10 0.14 0.08 -0.04 1.46 1.54 1kkdA19 LYS 23 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 1kkdA19 LYS 23 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.58 1kkdA19 LYS 23 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.52 1kkdA19 LYS 23 HE2 -0.13 -0.00 -0.00 -0.04 2.99 2.81 1kkdA19 LYS 23 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1kkdA19 ARG 24 H -0.04 0.25 -0.11 -0.55 8.46 8.01 1kkdA19 ARG 24 HA -0.02 0.11 0.35 -0.75 4.34 4.03 1kkdA19 ARG 24 HB2 -0.01 -0.08 0.20 -0.04 1.90 1.97 1kkdA19 ARG 24 HB3 -0.02 0.33 -0.11 -0.04 1.80 1.96 1kkdA19 ARG 24 HG2 -0.01 0.07 -0.17 -0.04 1.67 1.52 1kkdA19 ARG 24 HG3 -0.01 0.03 -0.25 -0.04 1.67 1.40 1kkdA19 ARG 24 HD2 -0.00 -0.09 0.08 -0.04 3.22 3.16 1kkdA19 ARG 24 HD3 -0.01 0.09 -0.01 -0.04 3.22 3.25 1kkdA19 VAL 25 H -0.01 0.24 0.09 -0.55 8.24 8.01 1kkdA19 VAL 25 HA 0.00 0.08 0.31 -0.75 4.13 3.77 1kkdA19 VAL 25 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1kkdA19 VAL 25 HG13 0.00 0.07 -0.31 -0.04 0.97 0.69 1kkdA19 VAL 25 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 1kkdA19 LYS 26 H -0.00 -0.02 -0.64 -0.55 8.42 7.21 1kkdA19 LYS 26 HA -0.00 0.02 0.25 -0.75 4.32 3.83 1kkdA19 LYS 26 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.64 1kkdA19 LYS 26 HB3 0.01 0.18 0.24 -0.04 1.79 2.19 1kkdA19 LYS 26 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1kkdA19 LYS 26 HG3 0.01 -0.05 0.11 -0.04 1.46 1.49 1kkdA19 LYS 26 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1kkdA19 LYS 26 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1kkdA19 LYS 26 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1kkdA19 LYS 26 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1kkdA19 ASN 27 H -0.02 0.07 -0.08 -0.55 8.53 7.96 1kkdA19 ASN 27 HA -0.04 0.01 0.36 -0.75 4.76 4.34 1kkdA19 ASN 27 HB2 -0.00 0.11 -0.29 -0.04 2.88 2.67 1kkdA19 ASN 27 HB3 0.01 -0.26 0.41 -0.04 2.79 2.91 1kkdA19 ASN 27 HD21 0.00 0.07 -0.02 -0.04 7.03 7.04 1kkdA19 ASN 27 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1kkdA19 ALA 28 H 0.01 0.54 -0.88 -0.55 8.40 7.53 1kkdA19 ALA 28 HA 0.03 0.13 0.22 -0.75 4.34 3.96 1kkdA19 ALA 28 HB3 -0.04 -0.05 -0.12 -0.04 1.41 1.16 1kkdA19 ALA 29 H -0.01 0.02 -0.76 -0.55 8.40 7.10 1kkdA19 ALA 29 HA 0.47 0.23 0.72 -0.75 4.34 5.01 1kkdA19 ALA 29 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 1kkdA19 ALA 30 H 0.09 0.14 0.11 -0.55 8.40 8.18 1kkdA19 ALA 30 HA 0.07 0.11 0.35 -0.75 4.34 4.12 1kkdA19 ALA 30 HB3 0.07 0.05 -0.04 -0.04 1.41 1.45 1kkdA19 ASN 31 H 0.27 -0.04 -0.60 -0.55 8.53 7.61 1kkdA19 ASN 31 HA 0.25 0.01 0.24 -0.75 4.76 4.50 1kkdA19 ASN 31 HB2 0.08 0.08 -0.42 -0.04 2.88 2.59 1kkdA19 ASN 31 HB3 0.06 0.01 0.29 -0.04 2.79 3.11 1kkdA19 ASN 31 HD21 0.04 0.06 -0.03 -0.04 7.03 7.07 1kkdA19 ASN 31 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 1kkdA19 VAL 32 H 0.29 0.78 -0.18 -0.55 8.24 8.58 1kkdA19 VAL 32 HA 0.06 0.24 0.34 -0.75 4.13 4.01 1kkdA19 VAL 32 HB -0.35 -0.36 -0.10 -0.04 2.12 1.28 1kkdA19 VAL 32 HG13 -0.29 0.06 0.10 -0.04 0.97 0.79 1kkdA19 VAL 32 HG23 -0.70 0.01 0.10 -0.04 0.95 0.31 1kkdA19 LEU 33 H 0.05 0.18 -0.86 -0.55 8.37 7.19 1kkdA19 LEU 33 HA 0.02 0.04 0.23 -0.75 4.35 3.88 1kkdA19 LEU 33 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.55 1kkdA19 LEU 33 HB3 -0.00 0.07 -0.10 -0.04 1.64 1.56 1kkdA19 LEU 33 HG 0.00 0.02 0.16 -0.04 1.64 1.79 1kkdA19 LEU 33 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1kkdA19 LEU 33 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1kkdA19 ARG 34 H -0.03 0.41 -0.45 -0.55 8.46 7.84 1kkdA19 ARG 34 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1kkdA19 ARG 34 HB2 -0.05 0.16 0.11 -0.04 1.90 2.07 1kkdA19 ARG 34 HB3 -0.09 0.05 -0.12 -0.04 1.80 1.59 1kkdA19 ARG 34 HG2 -0.09 -0.04 -0.31 -0.04 1.67 1.19 1kkdA19 ARG 34 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 1kkdA19 ARG 34 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1kkdA19 ARG 34 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1kkdA19 GLU 35 H -0.11 0.12 0.03 -0.55 8.60 8.09 1kkdA19 GLU 35 HA -0.09 -0.15 0.29 -0.75 4.29 3.59 1kkdA19 GLU 35 HB2 -0.03 0.22 0.56 -0.04 2.09 2.79 1kkdA19 GLU 35 HB3 0.02 -0.14 0.12 -0.04 1.99 1.94 1kkdA19 GLU 35 HG2 0.01 -0.07 -0.61 -0.04 2.34 1.63 1kkdA19 GLU 35 HG3 -0.00 0.22 -0.25 -0.04 2.34 2.27 1kkdA19 THR 36 H -0.78 0.08 0.11 -0.55 8.28 7.14 1kkdA19 THR 36 HA -0.25 0.30 0.78 -0.75 4.39 4.47 1kkdA19 THR 36 HB -1.17 -0.05 0.11 -0.04 4.32 3.17 1kkdA19 THR 36 HG23 -0.46 0.02 -0.07 -0.04 1.22 0.67 1kkdA19 TRP 37 H -0.70 -0.00 0.05 -0.55 7.97 6.77 1kkdA19 TRP 37 HA 0.29 0.20 0.61 -0.75 4.62 4.96 1kkdA19 TRP 37 HB2 0.11 0.06 -0.03 -0.04 3.23 3.33 1kkdA19 TRP 37 HB3 0.18 0.08 0.10 -0.04 3.23 3.56 1kkdA19 TRP 37 HD1 0.04 0.05 -0.00 -0.04 7.22 7.27 1kkdA19 TRP 37 HE1 0.02 -0.18 0.02 -0.04 10.20 10.03 1kkdA19 TRP 37 HE3 0.02 0.06 -0.06 -0.04 7.59 7.57 1kkdA19 TRP 37 HZ2 0.01 0.08 0.10 -0.04 7.44 7.60 1kkdA19 TRP 37 HZ3 -0.01 0.05 -0.03 -0.04 7.13 7.11 1kkdA19 TRP 37 HH2 0.00 0.08 -0.00 -0.04 7.19 7.23 1kkdA19 LEU 38 H 0.07 -0.09 -0.49 -0.55 8.37 7.31 1kkdA19 LEU 38 HA 0.02 0.20 0.67 -0.75 4.35 4.50 1kkdA19 LEU 38 HB2 0.03 0.08 0.01 -0.04 1.64 1.71 1kkdA19 LEU 38 HB3 0.02 0.08 -0.00 -0.04 1.64 1.70 1kkdA19 LEU 38 HG 0.07 0.07 -0.03 -0.04 1.64 1.70 1kkdA19 LEU 38 HD13 0.08 0.03 -0.15 -0.04 0.93 0.85 1kkdA19 LEU 38 HD23 0.20 -0.05 -0.06 -0.04 0.89 0.93 1kkdA19 ILE 39 H 0.03 -0.01 -0.28 -0.55 8.25 7.44 1kkdA19 ILE 39 HA 0.03 0.11 0.58 -0.75 4.18 4.14 1kkdA19 ILE 39 HB 0.00 0.05 0.04 -0.04 1.89 1.94 1kkdA19 ILE 39 HG12 -0.08 0.18 0.21 -0.04 1.49 1.76 1kkdA19 ILE 39 HG13 -0.03 -0.25 0.18 -0.04 1.21 1.07 1kkdA19 ILE 39 HG23 -0.02 -0.02 0.03 -0.04 0.93 0.88 1kkdA19 ILE 39 HD13 -0.05 0.04 -0.08 -0.04 0.88 0.75 1kkdA19 TYR 40 H 0.22 0.16 -0.25 -0.55 8.29 7.87 1kkdA19 TYR 40 HA 0.02 0.05 0.31 -0.75 4.56 4.18 1kkdA19 TYR 40 HB2 0.02 0.16 -0.86 -0.04 3.06 2.34 1kkdA19 TYR 40 HB3 0.02 -0.21 0.02 -0.04 2.98 2.77 1kkdA19 TYR 40 HD2 0.07 -0.10 -0.07 -0.04 7.15 7.01 1kkdA19 TYR 40 HE2 0.12 -0.06 0.07 -0.04 6.85 6.95 1kkdA19 LYS 41 H -0.05 0.05 0.12 -0.55 8.42 7.98 1kkdA19 LYS 41 HA -0.01 0.10 0.42 -0.75 4.32 4.08 1kkdA19 LYS 41 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 1kkdA19 LYS 41 HB3 -0.05 -0.02 0.09 -0.04 1.79 1.77 1kkdA19 LYS 41 HG2 -0.03 0.02 0.01 -0.04 1.46 1.41 1kkdA19 LYS 41 HG3 0.01 -0.11 0.12 -0.04 1.46 1.44 1kkdA19 LYS 41 HD2 0.06 -0.16 -0.15 -0.04 1.69 1.40 1kkdA19 LYS 41 HD3 0.02 0.17 -0.84 -0.04 1.68 0.99 1kkdA19 LYS 41 HE2 0.01 0.02 -0.13 -0.04 2.99 2.85 1kkdA19 LYS 41 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1kkdA19 ASN 42 H 0.13 -0.07 -0.13 -0.55 8.53 7.91 1kkdA19 ASN 42 HA 0.08 -0.07 0.31 -0.75 4.76 4.32 1kkdA19 ASN 42 HB2 0.06 0.22 -0.15 -0.04 2.88 2.97 1kkdA19 ASN 42 HB3 0.03 0.21 -0.01 -0.04 2.79 2.99 1kkdA19 ASN 42 HD21 0.02 0.05 -0.04 -0.04 7.03 7.01 1kkdA19 ASN 42 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1kkdA19 THR 43 H 0.04 0.05 0.03 -0.55 8.28 7.86 1kkdA19 THR 43 HA 0.02 -0.03 0.30 -0.75 4.39 3.92 1kkdA19 THR 43 HB 0.02 -0.00 0.11 -0.04 4.32 4.41 1kkdA19 THR 43 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1kkdA19 LYS 44 H 0.01 0.05 0.21 -0.55 8.42 8.13 1kkdA19 LYS 44 HA 0.00 0.09 0.45 -0.75 4.32 4.10 1kkdA19 LYS 44 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1kkdA19 LYS 44 HB3 -0.00 0.13 0.18 -0.04 1.79 2.06 1kkdA19 LYS 44 HG2 -0.00 -0.07 0.17 -0.04 1.46 1.52 1kkdA19 LYS 44 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.39 1kkdA19 LYS 44 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1kkdA19 LYS 44 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 1kkdA19 LYS 44 HE2 -0.00 0.00 0.03 -0.04 2.99 2.99 1kkdA19 LYS 44 HE3 -0.00 -0.09 0.06 -0.04 2.99 2.91 1kkdA19 LEU 45 H -0.00 0.21 0.16 -0.55 8.37 8.19 1kkdA19 LEU 45 HA -0.01 0.13 0.86 -0.75 4.35 4.58 1kkdA19 LEU 45 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.75 1kkdA19 LEU 45 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1kkdA19 LEU 45 HG -0.00 -0.02 0.13 -0.04 1.64 1.71 1kkdA19 LEU 45 HD13 -0.00 -0.01 0.10 -0.04 0.93 0.98 1kkdA19 LEU 45 HD23 0.00 0.02 0.04 -0.04 0.89 0.90 1kkdA19 VAL 46 H -0.01 0.25 -0.51 -0.55 8.24 7.41 1kkdA19 VAL 46 HA -0.01 0.19 0.83 -0.75 4.13 4.38 1kkdA19 VAL 46 HB -0.01 0.03 -0.13 -0.04 2.12 1.97 1kkdA19 VAL 46 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.90 1kkdA19 VAL 46 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1kkdA19 LYS 47 H -0.03 0.14 -0.05 -0.55 8.42 7.92 1kkdA19 LYS 47 HA -0.08 0.05 0.34 -0.75 4.32 3.87 1kkdA19 LYS 47 HB2 -0.02 0.20 -0.07 -0.04 1.87 1.94 1kkdA19 LYS 47 HB3 -0.05 0.01 0.22 -0.04 1.79 1.94 1kkdA19 LYS 47 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 1kkdA19 LYS 47 HG3 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1kkdA19 LYS 47 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1kkdA19 LYS 47 HD3 -0.01 0.05 -0.11 -0.04 1.68 1.57 1kkdA19 LYS 47 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1kkdA19 LYS 47 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1kkdA19 LYS 48 H -0.04 -0.08 -0.08 -0.55 8.42 7.66 1kkdA19 LYS 48 HA -0.02 0.03 0.27 -0.75 4.32 3.84 1kkdA19 LYS 48 HB2 -0.01 -0.17 0.18 -0.04 1.87 1.82 1kkdA19 LYS 48 HB3 -0.01 0.27 0.17 -0.04 1.79 2.17 1kkdA19 LYS 48 HG2 -0.03 -0.15 0.09 -0.04 1.46 1.33 1kkdA19 LYS 48 HG3 -0.04 0.24 -0.08 -0.04 1.46 1.55 1kkdA19 LYS 48 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.68 1kkdA19 LYS 48 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1kkdA19 LYS 48 HE2 -0.02 0.12 -0.08 -0.04 2.99 2.97 1kkdA19 LYS 48 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.83 1kkdA19 ILE 49 H -0.01 -0.01 0.13 -0.55 8.25 7.81 1kkdA19 ILE 49 HA 0.00 0.09 0.34 -0.75 4.18 3.86 1kkdA19 ILE 49 HB 0.01 -0.12 0.16 -0.04 1.89 1.90 1kkdA19 ILE 49 HG12 0.00 0.00 0.05 -0.04 1.49 1.50 1kkdA19 ILE 49 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.14 1kkdA19 ILE 49 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 1kkdA19 ILE 49 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.76 1kkdA19 ASP 50 H 0.02 0.02 0.09 -0.55 8.40 7.98 1kkdA19 ASP 50 HA 0.03 -0.11 0.41 -0.75 4.63 4.21 1kkdA19 ASP 50 HB2 0.01 -0.06 -0.14 -0.04 2.71 2.47 1kkdA19 ASP 50 HB3 -0.01 0.32 0.03 -0.04 2.70 3.00 1kkdA19 HIS 51 H 0.11 -0.09 0.15 -0.55 8.41 8.04 1kkdA19 HIS 51 HA 0.00 0.33 0.93 -0.75 4.63 5.14 1kkdA19 HIS 51 HB2 0.00 -0.08 0.05 -0.04 3.26 3.19 1kkdA19 HIS 51 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.13 1kkdA19 HIS 51 HD2 0.00 -0.00 0.05 -0.04 6.97 6.97 1kkdA19 HIS 51 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1kkdA19 ALA 52 H 0.09 -0.11 0.10 -0.55 8.40 7.94 1kkdA19 ALA 52 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 1kkdA19 ALA 52 HB3 0.03 0.04 -0.19 -0.04 1.41 1.25 1kkdA19 LYS 53 H 0.03 0.13 0.05 -0.55 8.42 8.08 1kkdA19 LYS 53 HA 0.02 0.03 0.36 -0.75 4.32 3.98 1kkdA19 LYS 53 HB2 0.04 0.04 -0.40 -0.04 1.87 1.50 1kkdA19 LYS 53 HB3 0.04 -0.00 0.17 -0.04 1.79 1.96 1kkdA19 LYS 53 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1kkdA19 LYS 53 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1kkdA19 LYS 53 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1kkdA19 LYS 53 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 1kkdA19 LYS 53 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1kkdA19 LYS 53 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1kkdA19 VAL 54 H 0.06 0.81 -0.30 -0.55 8.24 8.26 1kkdA19 VAL 54 HA -0.03 0.02 0.23 -0.75 4.13 3.60 1kkdA19 VAL 54 HB 0.00 0.10 -0.13 -0.04 2.12 2.05 1kkdA19 VAL 54 HG13 -0.04 0.00 0.02 -0.04 0.97 0.91 1kkdA19 VAL 54 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 1kkdA19 ARG 55 H 0.02 0.13 -0.25 -0.55 8.46 7.80 1kkdA19 ARG 55 HA 0.02 0.20 0.80 -0.75 4.34 4.60 1kkdA19 ARG 55 HB2 0.02 -0.06 -0.13 -0.04 1.90 1.69 1kkdA19 ARG 55 HB3 0.03 -0.00 0.11 -0.04 1.80 1.89 1kkdA19 ARG 55 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 1kkdA19 ARG 55 HG3 0.01 0.10 0.11 -0.04 1.67 1.85 1kkdA19 ARG 55 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1kkdA19 ARG 55 HD3 0.01 0.01 -0.15 -0.04 3.22 3.05 1kkdA19 LYS 56 H 0.02 0.20 -0.10 -0.55 8.42 7.98 1kkdA19 LYS 56 HA -0.01 0.11 0.54 -0.75 4.32 4.21 1kkdA19 LYS 56 HB2 0.00 0.02 0.16 -0.04 1.87 2.00 1kkdA19 LYS 56 HB3 -0.04 0.03 0.14 -0.04 1.79 1.88 1kkdA19 LYS 56 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.32 1kkdA19 LYS 56 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.30 1kkdA19 LYS 56 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 1kkdA19 LYS 56 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 1kkdA19 LYS 56 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1kkdA19 LYS 56 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1kkdA19 HIS 57 H 0.05 0.58 -0.30 -0.55 8.41 8.19 1kkdA19 HIS 57 HA 0.00 0.03 0.38 -0.75 4.63 4.29 1kkdA19 HIS 57 HB2 -0.01 -0.07 -0.53 -0.04 3.26 2.61 1kkdA19 HIS 57 HB3 -0.01 -0.04 -0.05 -0.04 3.20 3.05 1kkdA19 HIS 57 HD2 -0.01 -0.00 0.06 -0.04 6.97 6.98 1kkdA19 HIS 57 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1kkdA19 GLN 58 H 0.03 0.29 0.15 -0.55 8.47 8.40 1kkdA19 GLN 58 HA 0.03 0.15 0.68 -0.75 4.36 4.47 1kkdA19 GLN 58 HB2 0.02 -0.08 0.14 -0.04 2.15 2.19 1kkdA19 GLN 58 HB3 0.03 0.11 -0.13 -0.04 2.02 1.98 1kkdA19 GLN 58 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.29 1kkdA19 GLN 58 HG3 0.04 0.05 -0.25 -0.04 2.39 2.19 1kkdA19 GLN 58 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 1kkdA19 GLN 58 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1kkdA19 ARG 59 H -0.02 0.11 0.13 -0.55 8.46 8.13 1kkdA19 ARG 59 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1kkdA19 ARG 59 HB2 0.13 0.12 -0.29 -0.04 1.90 1.82 1kkdA19 ARG 59 HB3 0.38 0.02 0.25 -0.04 1.80 2.41 1kkdA19 ARG 59 HG2 0.32 0.00 0.05 -0.04 1.67 2.00 1kkdA19 ARG 59 HG3 0.14 -0.02 -0.05 -0.04 1.67 1.69 1kkdA19 ARG 59 HD2 0.25 0.02 0.00 -0.04 3.22 3.44 1kkdA19 ARG 59 HD3 0.13 -0.01 -0.00 -0.04 3.22 3.30 1kkdA19 LYS 60 H -0.42 0.05 0.07 -0.55 8.42 7.57 1kkdA19 LYS 60 HA -0.10 0.20 0.68 -0.75 4.32 4.34 1kkdA19 LYS 60 HB2 -0.21 -0.02 0.07 -0.04 1.87 1.66 1kkdA19 LYS 60 HB3 -0.17 -0.05 -0.05 -0.04 1.79 1.47 1kkdA19 LYS 60 HG2 -0.07 0.01 -0.07 -0.04 1.46 1.28 1kkdA19 LYS 60 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.36 1kkdA19 LYS 60 HD2 0.08 0.12 -0.38 -0.04 1.69 1.47 1kkdA19 LYS 60 HD3 -0.05 -0.23 -0.57 -0.04 1.68 0.78 1kkdA19 LYS 60 HE2 -0.04 0.01 -0.14 -0.04 2.99 2.77 1kkdA19 LYS 60 HE3 0.06 0.09 -0.44 -0.04 2.99 2.65 1kkdA19 PHE 61 H 0.05 0.20 0.01 -0.55 8.34 8.04 1kkdA19 PHE 61 HA 0.01 0.05 0.54 -0.75 4.62 4.47 1kkdA19 PHE 61 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 1kkdA19 PHE 61 HB3 0.01 0.01 0.04 -0.04 3.06 3.09 1kkdA19 PHE 61 HD2 0.01 0.05 -0.17 -0.04 7.28 7.14 1kkdA19 PHE 61 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1kkdA19 PHE 61 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 1kkdA19 LEU 62 H 0.05 0.08 -0.05 -0.55 8.37 7.90 1kkdA19 LEU 62 HA 0.06 0.07 0.36 -0.75 4.35 4.09 1kkdA19 LEU 62 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 1kkdA19 LEU 62 HB3 0.07 0.20 0.40 -0.04 1.64 2.27 1kkdA19 LEU 62 HG 0.04 -0.36 -0.41 -0.04 1.64 0.86 1kkdA19 LEU 62 HD13 0.02 0.05 -0.05 -0.04 0.93 0.90 1kkdA19 LEU 62 HD23 0.08 0.06 -0.03 -0.04 0.89 0.95 1kkdA19 GLN 63 H 0.01 0.02 0.04 -0.55 8.47 8.00 1kkdA19 GLN 63 HA -0.00 0.04 0.25 -0.75 4.36 3.89 1kkdA19 GLN 63 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 1kkdA19 GLN 63 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.93 1kkdA19 GLN 63 HG2 0.01 -0.03 -0.25 -0.04 2.40 2.09 1kkdA19 GLN 63 HG3 0.02 0.44 -0.23 -0.04 2.39 2.58 1kkdA19 GLN 63 HE21 0.02 0.12 -0.03 -0.04 6.97 7.03 1kkdA19 GLN 63 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 1kkdA19 ALA 64 H 0.01 0.01 0.11 -0.55 8.40 7.98 1kkdA19 ALA 64 HA 0.03 -0.08 0.42 -0.75 4.34 3.95 1kkdA19 ALA 64 HB3 0.03 0.10 -0.09 -0.04 1.41 1.41 1kkdA19 ILE 65 H 0.03 0.11 0.12 -0.55 8.25 7.96 1kkdA19 ILE 65 HA 0.03 0.15 0.40 -0.75 4.18 4.01 1kkdA19 ILE 65 HB 0.04 0.05 0.10 -0.04 1.89 2.04 1kkdA19 ILE 65 HG12 0.10 0.07 -0.31 -0.04 1.49 1.30 1kkdA19 ILE 65 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 1kkdA19 ILE 65 HG23 0.01 -0.02 0.04 -0.04 0.93 0.91 1kkdA19 ILE 65 HD13 0.01 -0.04 0.07 -0.04 0.88 0.88 1kkdA19 HIS 66 H 0.12 -0.01 -0.36 -0.55 8.41 7.61 1kkdA19 HIS 66 HA -0.00 0.26 0.83 -0.75 4.63 4.96 1kkdA19 HIS 66 HB2 -0.00 -0.07 0.07 -0.04 3.26 3.22 1kkdA19 HIS 66 HB3 0.00 -0.02 0.21 -0.04 3.20 3.35 1kkdA19 HIS 66 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.90 1kkdA19 HIS 66 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1kkdA19 GLN 67 H -0.01 0.32 -0.28 -0.55 8.47 7.96 1kkdA19 GLN 67 HA 0.01 0.07 0.53 -0.75 4.36 4.21 1kkdA19 GLN 67 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 1kkdA19 GLN 67 HB3 -0.01 -0.04 0.23 -0.04 2.02 2.15 1kkdA19 GLN 67 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1kkdA19 GLN 67 HG3 0.01 0.23 0.05 -0.04 2.39 2.64 1kkdA19 GLN 67 HE21 0.02 0.18 -0.00 -0.04 6.97 7.12 1kkdA19 GLN 67 HE22 0.02 -0.07 0.01 -0.04 7.69 7.60 1kkdA19 LEU 68 H -0.04 0.49 -0.32 -0.55 8.37 7.95 1kkdA19 LEU 68 HA -0.07 -0.00 0.26 -0.75 4.35 3.78 1kkdA19 LEU 68 HB2 -0.03 0.17 -0.18 -0.04 1.64 1.56 1kkdA19 LEU 68 HB3 -0.03 -0.15 0.13 -0.04 1.64 1.55 1kkdA19 LEU 68 HG -0.00 0.04 0.01 -0.04 1.64 1.65 1kkdA19 LEU 68 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1kkdA19 LEU 68 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1kkdA19 ARG 69 H -0.05 0.06 -0.03 -0.55 8.46 7.89 1kkdA19 ARG 69 HA -0.05 0.10 0.37 -0.75 4.34 4.01 1kkdA19 ARG 69 HB2 -0.15 -0.08 -0.29 -0.04 1.90 1.34 1kkdA19 ARG 69 HB3 -0.07 -0.04 0.11 -0.04 1.80 1.76 1kkdA19 ARG 69 HG2 -0.07 0.06 0.23 -0.04 1.67 1.85 1kkdA19 ARG 69 HG3 -0.15 0.05 -0.02 -0.04 1.67 1.50 1kkdA19 ARG 69 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 1kkdA19 ARG 69 HD3 -0.04 0.00 0.01 -0.04 3.22 3.14 1kkdA19 SER 70 H -0.03 0.29 0.07 -0.55 8.46 8.25 1kkdA19 SER 70 HA -0.02 0.10 0.47 -0.75 4.49 4.29 1kkdA19 SER 70 HB2 -0.02 -0.00 -0.35 -0.04 3.95 3.55 1kkdA19 SER 70 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.80 1kkdA19 VAL 71 H -0.01 0.21 0.01 -0.55 8.24 7.90 1kkdA19 VAL 71 HA -0.01 0.19 0.72 -0.75 4.13 4.28 1kkdA19 VAL 71 HB -0.01 0.02 0.14 -0.04 2.12 2.23 1kkdA19 VAL 71 HG13 -0.00 0.03 0.03 -0.04 0.97 0.98 1kkdA19 VAL 71 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1kkdA19 LYS 72 H -0.01 0.33 -0.38 -0.55 8.42 7.80 1kkdA19 LYS 72 HA -0.00 -0.05 0.26 -0.75 4.32 3.78 1kkdA19 LYS 72 HB2 -0.00 0.01 -0.25 -0.04 1.87 1.59 1kkdA19 LYS 72 HB3 -0.00 0.06 0.16 -0.04 1.79 1.96 1kkdA19 LYS 72 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1kkdA19 LYS 72 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1kkdA19 LYS 72 HD2 -0.00 0.00 0.00 -0.04 1.69 1.66 1kkdA19 LYS 72 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1kkdA19 LYS 72 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1kkdA19 LYS 72 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1kkdA19 MET 73 H -0.00 -0.09 -0.14 -0.55 8.47 7.69 1kkdA19 MET 73 HA -0.00 0.29 0.81 -0.75 4.52 4.87 1kkdA19 MET 73 HB2 -0.00 -0.12 -0.02 -0.04 2.15 1.97 1kkdA19 MET 73 HB3 -0.00 0.07 -0.07 -0.04 2.03 1.99 1kkdA19 MET 73 HG2 -0.00 0.24 -0.28 -0.04 2.63 2.54 1kkdA19 MET 73 HG3 -0.01 -0.22 -0.12 -0.04 2.56 2.18 1kkdA19 MET 73 HE3 -0.00 0.03 0.01 -0.04 2.10 2.09 1kkdA19 GLU 74 H -0.00 -0.12 -0.01 -0.55 8.60 7.92 1kkdA19 GLU 74 HA 0.00 -0.05 0.34 -0.75 4.29 3.82 1kkdA19 GLU 74 HB2 -0.00 0.11 -0.55 -0.04 2.09 1.61 1kkdA19 GLU 74 HB3 0.00 0.08 -0.18 -0.04 1.99 1.85 1kkdA19 GLU 74 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.21 1kkdA19 GLU 74 HG3 -0.00 -0.00 -0.14 -0.04 2.34 2.16 1kkdA19 GLN 75 H 0.00 0.10 0.07 -0.55 8.47 8.10 1kkdA19 GLN 75 HA 0.00 0.08 0.64 -0.75 4.36 4.33 1kkdA19 GLN 75 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 1kkdA19 GLN 75 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 1kkdA19 GLN 75 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1kkdA19 GLN 75 HG3 0.00 -0.05 -0.09 -0.04 2.39 2.22 1kkdA19 GLN 75 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1kkdA19 GLN 75 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1kkdA19 ARG 76 H 0.00 0.12 0.11 -0.55 8.46 8.14 1kkdA19 ARG 76 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1kkdA19 ARG 76 HB2 0.00 0.20 -0.04 -0.04 1.90 2.03 1kkdA19 ARG 76 HB3 0.00 0.03 -0.07 -0.04 1.80 1.72 1kkdA19 ARG 76 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1kkdA19 ARG 76 HG3 0.00 -0.07 -0.21 -0.04 1.67 1.36 1kkdA19 ARG 76 HD2 0.00 0.11 -0.13 -0.04 3.22 3.16 1kkdA19 ARG 76 HD3 0.00 -0.08 -0.13 -0.04 3.22 2.98 1kkdA19 LYS 77 H 0.00 0.06 0.05 -0.55 8.42 7.98 1kkdA19 LYS 77 HA 0.00 0.18 0.61 -0.75 4.32 4.35 1kkdA19 LYS 77 HB2 0.00 -0.09 0.19 -0.04 1.87 1.93 1kkdA19 LYS 77 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 1kkdA19 LYS 77 HG2 0.00 -0.03 -0.18 -0.04 1.46 1.21 1kkdA19 LYS 77 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1kkdA19 LYS 77 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1kkdA19 LYS 77 HD3 -0.00 0.13 -0.07 -0.04 1.68 1.70 1kkdA19 LYS 77 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1kkdA19 LYS 77 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1kkdA19 LEU 78 H 0.00 0.20 0.14 -0.55 8.37 8.17 1kkdA19 LEU 78 HA 0.00 0.21 0.64 -0.75 4.35 4.44 1kkdA19 LEU 78 HB2 0.00 -0.09 0.15 -0.04 1.64 1.66 1kkdA19 LEU 78 HB3 0.00 0.13 -0.17 -0.04 1.64 1.56 1kkdA19 LEU 78 HG 0.00 0.03 -0.19 -0.04 1.64 1.43 1kkdA19 LEU 78 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1kkdA19 LEU 78 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1kkdA19 ASN 79 H 0.00 0.17 0.11 -0.55 8.53 8.26 1kkdA19 ASN 79 HA 0.00 0.01 0.30 -0.75 4.76 4.32 1kkdA19 ASN 79 HB2 0.00 0.07 -0.22 -0.04 2.88 2.69 1kkdA19 ASN 79 HB3 0.00 0.03 0.24 -0.04 2.79 3.02 1kkdA19 ASN 79 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1kkdA19 ASN 79 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 1kkdA19 ASP 80 H 0.00 0.11 -0.54 -0.55 8.40 7.43 1kkdA19 ASP 80 HA 0.00 0.19 0.81 -0.75 4.63 4.88 1kkdA19 ASP 80 HB2 0.00 0.20 -0.20 -0.04 2.71 2.68 1kkdA19 ASP 80 HB3 0.00 -0.02 -0.07 -0.04 2.70 2.57 1kkdA19 GLN 81 H 0.00 -0.01 -0.03 -0.55 8.47 7.88 1kkdA19 GLN 81 HA 0.00 0.25 0.77 -0.75 4.36 4.63 1kkdA19 GLN 81 HB2 0.00 0.04 -0.03 -0.04 2.15 2.12 1kkdA19 GLN 81 HB3 0.00 0.07 -0.17 -0.04 2.02 1.87 1kkdA19 GLN 81 HG2 0.00 -0.05 -0.12 -0.04 2.40 2.20 1kkdA19 GLN 81 HG3 0.00 0.00 -0.06 -0.04 2.39 2.29 1kkdA19 GLN 81 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.84 1kkdA19 GLN 81 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 1kkdA19 ALA 82 H 0.00 0.08 -0.04 -0.55 8.40 7.90 1kkdA19 ALA 82 HA 0.00 0.29 0.89 -0.75 4.34 4.77 1kkdA19 ALA 82 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1kkdA19 ASN 83 H 0.00 0.21 -0.35 -0.55 8.53 7.85 1kkdA19 ASN 83 HA 0.00 0.09 0.28 -0.75 4.76 4.38 1kkdA19 ASN 83 HB2 0.00 0.16 -0.39 -0.04 2.88 2.61 1kkdA19 ASN 83 HB3 0.00 -0.21 0.17 -0.04 2.79 2.70 1kkdA19 ASN 83 HD21 0.00 -0.00 -0.14 -0.04 7.03 6.85 1kkdA19 ASN 83 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1kkdA19 THR 84 H 0.00 0.46 0.34 -0.55 8.28 8.53 1kkdA19 THR 84 HA 0.00 -0.06 0.36 -0.75 4.39 3.94 1kkdA19 THR 84 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1kkdA19 THR 84 HG23 0.00 0.07 -0.04 -0.04 1.22 1.21 1kkdA19 LEU 85 H 0.00 -0.20 -0.08 -0.55 8.37 7.55 1kkdA19 LEU 85 HA 0.00 0.12 0.41 -0.75 4.35 4.12 1kkdA19 LEU 85 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 1kkdA19 LEU 85 HB3 0.00 0.40 -0.30 -0.04 1.64 1.70 1kkdA19 LEU 85 HG 0.00 -0.19 -0.16 -0.04 1.64 1.25 1kkdA19 LEU 85 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1kkdA19 LEU 85 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1kkdA19 VAL 86 H 0.00 0.09 -0.04 -0.55 8.24 7.74 1kkdA19 VAL 86 HA 0.00 0.28 0.95 -0.75 4.13 4.60 1kkdA19 VAL 86 HB 0.00 -0.02 0.14 -0.04 2.12 2.19 1kkdA19 VAL 86 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 1kkdA19 VAL 86 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1kkdA19 ASP 87 H 0.00 0.01 -0.17 -0.55 8.40 7.70 1kkdA19 ASP 87 HA 0.00 0.16 0.42 -0.75 4.63 4.46 1kkdA19 ASP 87 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 1kkdA19 ASP 87 HB3 0.00 0.28 0.09 -0.04 2.70 3.03 1kkdA19 LEU 88 H 0.00 -0.01 0.02 -0.55 8.37 7.83 1kkdA19 LEU 88 HA 0.00 0.19 0.48 -0.75 4.35 4.26 1kkdA19 LEU 88 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 1kkdA19 LEU 88 HB3 0.00 -0.10 0.07 -0.04 1.64 1.57 1kkdA19 LEU 88 HG 0.00 0.03 -0.31 -0.04 1.64 1.32 1kkdA19 LEU 88 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1kkdA19 LEU 88 HD23 0.00 -0.04 -0.27 -0.04 0.89 0.55 1kkdA19 ALA 89 H 0.00 -0.22 -0.68 -0.55 8.40 6.95 1kkdA19 ALA 89 HA 0.00 0.15 0.53 -0.75 4.34 4.27 1kkdA19 ALA 89 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1kkdA19 LYS 90 H 0.00 -0.00 -0.09 -0.55 8.42 7.77 1kkdA19 LYS 90 HA 0.00 0.06 0.29 -0.75 4.32 3.91 1kkdA19 LYS 90 HB2 0.00 0.25 -0.47 -0.04 1.87 1.61 1kkdA19 LYS 90 HB3 0.00 -0.17 0.19 -0.04 1.79 1.77 1kkdA19 LYS 90 HG2 0.00 0.12 -0.02 -0.04 1.46 1.53 1kkdA19 LYS 90 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1kkdA19 LYS 90 HD2 0.00 -0.08 0.11 -0.04 1.69 1.68 1kkdA19 LYS 90 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1kkdA19 LYS 90 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 1kkdA19 LYS 90 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1kkdA19 THR 91 H 0.00 0.13 0.13 -0.55 8.28 7.99 1kkdA19 THR 91 HA 0.00 0.10 0.40 -0.75 4.39 4.14 1kkdA19 THR 91 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1kkdA19 THR 91 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1kkdA19 GLN 92 H 0.00 0.02 -0.59 -0.55 8.47 7.35 1kkdA19 GLN 92 HA 0.00 0.11 0.13 -0.75 4.36 3.84 1kkdA19 GLN 92 HB2 0.00 0.19 -0.10 -0.04 2.15 2.20 1kkdA19 GLN 92 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1kkdA19 GLN 92 HG2 0.00 0.11 -0.04 -0.04 2.40 2.43 1kkdA19 GLN 92 HG3 0.00 0.20 -0.39 -0.04 2.39 2.16 1kkdA19 GLN 92 HE21 0.00 0.01 0.00 -0.04 6.97 6.95 1kkdA19 GLN 92 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60