============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 19 0.840 2.136 -9.245 0.482 -99.200 -91.000 PHE 20 1.000 4.457 -1.764 3.562 -99.200 -91.000 TYR 47 0.840 -2.493 4.503 -2.925 -99.200 -91.000 HIS 60 0.900 7.706 0.986 -1.958 -99.200 -91.000 PHE 68 1.000 13.057 -1.108 6.602 -99.200 -91.000 PHE 91 1.000 19.713 -21.837 13.695 -99.200 -91.000 TRP 95 1.040 17.497 -34.230 12.900 -99.200 -91.000 TRP6 95 1.020 17.083 -34.295 15.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkhA4 ALA 2 HA -0.00 -0.10 0.23 -0.75 4.34 3.71 2kkhA4 ALA 2 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 2kkhA4 LEU 3 H -0.00 0.06 0.10 -0.55 8.37 7.98 2kkhA4 LEU 3 HA -0.01 0.09 0.60 -0.75 4.35 4.28 2kkhA4 LEU 3 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.70 2kkhA4 LEU 3 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2kkhA4 LEU 3 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 2kkhA4 LEU 3 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 2kkhA4 LEU 3 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.78 2kkhA4 GLN 4 H -0.01 0.23 0.24 -0.55 8.47 8.39 2kkhA4 GLN 4 HA -0.01 0.14 0.71 -0.75 4.36 4.44 2kkhA4 GLN 4 HB2 -0.01 0.13 -0.22 -0.04 2.15 2.01 2kkhA4 GLN 4 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 2kkhA4 GLN 4 HG2 -0.01 -0.09 -0.24 -0.04 2.40 2.02 2kkhA4 GLN 4 HG3 -0.01 0.00 0.08 -0.04 2.39 2.42 2kkhA4 GLN 4 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 2kkhA4 GLN 4 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2kkhA4 ASN 5 H -0.01 0.29 0.14 -0.55 8.53 8.40 2kkhA4 ASN 5 HA -0.01 0.08 0.86 -0.75 4.76 4.93 2kkhA4 ASN 5 HB2 -0.01 0.05 0.06 -0.04 2.88 2.95 2kkhA4 ASN 5 HB3 -0.01 -0.09 0.02 -0.04 2.79 2.67 2kkhA4 ASN 5 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 2kkhA4 ASN 5 HD22 -0.01 0.04 -0.14 -0.04 7.74 7.59 2kkhA4 LYS 6 H -0.01 -0.05 0.23 -0.55 8.42 8.05 2kkhA4 LYS 6 HA -0.00 0.23 0.81 -0.75 4.32 4.60 2kkhA4 LYS 6 HB2 -0.00 0.05 0.06 -0.04 1.87 1.93 2kkhA4 LYS 6 HB3 -0.01 0.08 -0.14 -0.04 1.79 1.68 2kkhA4 LYS 6 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 2kkhA4 LYS 6 HG3 -0.00 0.05 -0.16 -0.04 1.46 1.30 2kkhA4 LYS 6 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 2kkhA4 LYS 6 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2kkhA4 LYS 6 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2kkhA4 LYS 6 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 2kkhA4 GLU 7 H -0.00 -0.09 0.23 -0.55 8.60 8.19 2kkhA4 GLU 7 HA 0.00 0.16 0.50 -0.75 4.29 4.20 2kkhA4 GLU 7 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2kkhA4 GLU 7 HB3 0.01 0.11 0.05 -0.04 1.99 2.12 2kkhA4 GLU 7 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 2kkhA4 GLU 7 HG3 -0.00 -0.11 0.11 -0.04 2.34 2.29 2kkhA4 GLU 8 H -0.00 -0.05 -0.14 -0.55 8.60 7.86 2kkhA4 GLU 8 HA -0.00 0.18 0.35 -0.75 4.29 4.06 2kkhA4 GLU 8 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 2kkhA4 GLU 8 HB3 -0.01 -0.03 -0.09 -0.04 1.99 1.82 2kkhA4 GLU 8 HG2 -0.00 0.05 -0.20 -0.04 2.34 2.14 2kkhA4 GLU 8 HG3 -0.01 0.04 0.01 -0.04 2.34 2.33 2kkhA4 GLU 9 H -0.00 -0.04 -0.58 -0.55 8.60 7.43 2kkhA4 GLU 9 HA 0.00 0.04 0.28 -0.75 4.29 3.85 2kkhA4 GLU 9 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 2kkhA4 GLU 9 HB3 0.00 0.19 0.06 -0.04 1.99 2.20 2kkhA4 GLU 9 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.16 2kkhA4 GLU 9 HG3 0.00 -0.01 0.06 -0.04 2.34 2.34 2kkhA4 LYS 10 H 0.01 0.21 -0.50 -0.55 8.42 7.58 2kkhA4 LYS 10 HA 0.01 -0.04 0.55 -0.75 4.32 4.09 2kkhA4 LYS 10 HB2 0.01 0.18 0.19 -0.04 1.87 2.21 2kkhA4 LYS 10 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 2kkhA4 LYS 10 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 2kkhA4 LYS 10 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 2kkhA4 LYS 10 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2kkhA4 LYS 10 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2kkhA4 LYS 10 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2kkhA4 LYS 10 HE3 0.01 0.04 0.05 -0.04 2.99 3.06 2kkhA4 LYS 11 H 0.01 0.16 0.24 -0.55 8.42 8.27 2kkhA4 LYS 11 HA 0.02 0.16 0.38 -0.75 4.32 4.12 2kkhA4 LYS 11 HB2 0.01 -0.10 0.18 -0.04 1.87 1.93 2kkhA4 LYS 11 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2kkhA4 LYS 11 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2kkhA4 LYS 11 HG3 0.01 0.14 0.12 -0.04 1.46 1.69 2kkhA4 LYS 11 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 2kkhA4 LYS 11 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2kkhA4 LYS 11 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2kkhA4 LYS 11 HE3 0.01 0.04 0.05 -0.04 2.99 3.04 2kkhA4 LYS 12 H 0.01 0.02 -0.07 -0.55 8.42 7.83 2kkhA4 LYS 12 HA 0.01 -0.02 0.25 -0.75 4.32 3.81 2kkhA4 LYS 12 HB2 0.03 0.22 -0.30 -0.04 1.87 1.77 2kkhA4 LYS 12 HB3 0.02 -0.03 0.16 -0.04 1.79 1.90 2kkhA4 LYS 12 HG2 0.01 -0.11 -0.12 -0.04 1.46 1.20 2kkhA4 LYS 12 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 2kkhA4 LYS 12 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2kkhA4 LYS 12 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2kkhA4 LYS 12 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2kkhA4 LYS 12 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kkhA4 VAL 13 H 0.01 -0.00 -0.30 -0.55 8.24 7.40 2kkhA4 VAL 13 HA 0.02 0.16 0.85 -0.75 4.13 4.41 2kkhA4 VAL 13 HB 0.02 0.13 -0.08 -0.04 2.12 2.16 2kkhA4 VAL 13 HG13 0.01 -0.04 -0.00 -0.04 0.97 0.90 2kkhA4 VAL 13 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2kkhA4 LYS 14 H 0.00 0.25 0.22 -0.55 8.42 8.33 2kkhA4 LYS 14 HA -0.00 0.13 0.72 -0.75 4.32 4.41 2kkhA4 LYS 14 HB2 -0.01 0.06 -0.05 -0.04 1.87 1.83 2kkhA4 LYS 14 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 2kkhA4 LYS 14 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2kkhA4 LYS 14 HG3 0.00 -0.05 -0.73 -0.04 1.46 0.64 2kkhA4 LYS 14 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.57 2kkhA4 LYS 14 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2kkhA4 LYS 14 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2kkhA4 LYS 14 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.81 2kkhA4 LYS 15 H -0.01 0.10 0.09 -0.55 8.42 8.05 2kkhA4 LYS 15 HA -0.01 0.04 0.35 -0.75 4.32 3.94 2kkhA4 LYS 15 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2kkhA4 LYS 15 HB3 -0.02 0.07 0.13 -0.04 1.79 1.93 2kkhA4 LYS 15 HG2 -0.01 -0.06 0.13 -0.04 1.46 1.49 2kkhA4 LYS 15 HG3 -0.01 0.02 0.07 -0.04 1.46 1.51 2kkhA4 LYS 15 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 2kkhA4 LYS 15 HD3 -0.01 0.02 0.05 -0.04 1.68 1.71 2kkhA4 LYS 15 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2kkhA4 LYS 15 HE3 -0.01 -0.00 0.06 -0.04 2.99 3.00 2kkhA4 LEU 16 H -0.02 0.08 0.11 -0.55 8.37 7.99 2kkhA4 LEU 16 HA -0.08 0.08 0.17 -0.75 4.35 3.76 2kkhA4 LEU 16 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 2kkhA4 LEU 16 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.48 2kkhA4 LEU 16 HG -0.02 -0.01 -0.18 -0.04 1.64 1.39 2kkhA4 LEU 16 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2kkhA4 LEU 16 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2kkhA4 GLN 17 H -0.22 0.48 0.47 -0.55 8.47 8.66 2kkhA4 GLN 17 HA -0.08 0.09 0.94 -0.75 4.36 4.56 2kkhA4 GLN 17 HB2 -0.08 0.09 0.14 -0.04 2.15 2.25 2kkhA4 GLN 17 HB3 -0.19 -0.05 0.26 -0.04 2.02 2.01 2kkhA4 GLN 17 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 2kkhA4 GLN 17 HG3 -0.06 0.12 -0.19 -0.04 2.39 2.22 2kkhA4 GLN 17 HE21 -0.02 0.12 0.06 -0.04 6.97 7.10 2kkhA4 GLN 17 HE22 -0.01 -0.05 0.04 -0.04 7.69 7.64 2kkhA4 LYS 18 H -0.06 0.15 0.16 -0.55 8.42 8.12 2kkhA4 LYS 18 HA -0.05 0.14 0.66 -0.75 4.32 4.32 2kkhA4 LYS 18 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.81 2kkhA4 LYS 18 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.78 2kkhA4 LYS 18 HG2 -0.37 0.02 -0.25 -0.04 1.46 0.82 2kkhA4 LYS 18 HG3 -0.13 0.01 -0.01 -0.04 1.46 1.28 2kkhA4 LYS 18 HD2 -0.16 -0.01 -0.09 -0.04 1.69 1.39 2kkhA4 LYS 18 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.50 2kkhA4 LYS 18 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2kkhA4 LYS 18 HE3 -0.08 -0.00 -0.11 -0.04 2.99 2.76 2kkhA4 SER 19 H -0.01 0.32 0.33 -0.55 8.46 8.55 2kkhA4 SER 19 HA -0.14 0.14 0.84 -0.75 4.49 4.58 2kkhA4 SER 19 HB2 0.15 0.02 0.06 -0.04 3.95 4.14 2kkhA4 SER 19 HB3 -0.53 -0.02 0.01 -0.04 3.93 3.36 2kkhA4 TYR 20 H -0.09 0.17 0.19 -0.55 8.29 8.01 2kkhA4 TYR 20 HA 0.00 0.23 0.95 -0.75 4.56 4.99 2kkhA4 TYR 20 HB2 -0.12 -0.05 0.20 -0.04 3.06 3.06 2kkhA4 TYR 20 HB3 -0.05 0.06 0.01 -0.04 2.98 2.96 2kkhA4 TYR 20 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 2kkhA4 TYR 20 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.74 2kkhA4 PHE 21 H 0.28 0.49 0.28 -0.55 8.34 8.84 2kkhA4 PHE 21 HA 0.01 0.12 0.85 -0.75 4.62 4.84 2kkhA4 PHE 21 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 2kkhA4 PHE 21 HB3 -0.02 0.00 -0.16 -0.04 3.06 2.85 2kkhA4 PHE 21 HD2 -0.04 0.08 -0.12 -0.04 7.28 7.15 2kkhA4 PHE 21 HE2 -0.06 0.12 -0.02 -0.04 7.38 7.38 2kkhA4 PHE 21 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2kkhA4 ASP 22 H 0.06 0.73 0.26 -0.55 8.40 8.91 2kkhA4 ASP 22 HA 0.07 0.14 0.78 -0.75 4.63 4.87 2kkhA4 ASP 22 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 2kkhA4 ASP 22 HB3 0.03 0.01 0.19 -0.04 2.70 2.88 2kkhA4 VAL 23 H 0.06 0.32 0.25 -0.55 8.24 8.32 2kkhA4 VAL 23 HA 0.04 0.22 0.99 -0.75 4.13 4.62 2kkhA4 VAL 23 HB 0.02 -0.01 -0.14 -0.04 2.12 1.94 2kkhA4 VAL 23 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 2kkhA4 VAL 23 HG23 0.03 0.02 0.05 -0.04 0.95 1.02 2kkhA4 LEU 24 H 0.02 0.31 0.18 -0.55 8.37 8.33 2kkhA4 LEU 24 HA 0.01 0.23 0.89 -0.75 4.35 4.73 2kkhA4 LEU 24 HB2 0.02 0.01 -0.04 -0.04 1.64 1.58 2kkhA4 LEU 24 HB3 0.01 -0.01 0.02 -0.04 1.64 1.63 2kkhA4 LEU 24 HG 0.01 0.01 0.09 -0.04 1.64 1.71 2kkhA4 LEU 24 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2kkhA4 LEU 24 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2kkhA4 GLY 25 H 0.01 0.17 0.12 -0.55 8.43 8.18 2kkhA4 GLY 25 HA2 0.00 0.14 0.50 -0.51 4.01 4.14 2kkhA4 GLY 25 HA3 0.00 -0.02 0.46 -0.51 4.01 3.94 2kkhA4 ILE 26 H 0.01 0.37 -1.12 -0.55 8.25 6.96 2kkhA4 ILE 26 HA -0.00 0.05 0.53 -0.75 4.18 4.00 2kkhA4 ILE 26 HB 0.01 -0.01 -0.14 -0.04 1.89 1.71 2kkhA4 ILE 26 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.33 2kkhA4 ILE 26 HG13 0.00 0.10 -0.32 -0.04 1.21 0.95 2kkhA4 ILE 26 HG23 0.01 0.04 0.01 -0.04 0.93 0.94 2kkhA4 ILE 26 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 2kkhA4 CYS 27 H -0.00 0.16 0.15 -0.55 8.50 8.26 2kkhA4 CYS 27 HA -0.00 0.13 0.89 -0.75 4.58 4.85 2kkhA4 CYS 27 HB2 -0.00 0.09 -0.04 -0.04 2.97 2.98 2kkhA4 CYS 27 HB3 -0.00 -0.00 0.09 -0.04 2.97 3.01 2kkhA4 CYS 28 H 0.00 0.15 0.12 -0.55 8.50 8.23 2kkhA4 CYS 28 HA 0.00 0.08 0.33 -0.75 4.58 4.24 2kkhA4 CYS 28 HB2 0.00 -0.05 0.21 -0.04 2.97 3.09 2kkhA4 CYS 28 HB3 -0.00 0.09 0.02 -0.04 2.97 3.03 2kkhA4 THR 29 H 0.00 0.06 0.23 -0.55 8.28 8.03 2kkhA4 THR 29 HA 0.00 0.27 0.86 -0.75 4.39 4.77 2kkhA4 THR 29 HB 0.00 0.01 0.15 -0.04 4.32 4.45 2kkhA4 THR 29 HG23 0.00 0.01 -0.18 -0.04 1.22 1.02 2kkhA4 SER 30 H -0.00 0.06 0.15 -0.55 8.46 8.12 2kkhA4 SER 30 HA -0.00 0.15 0.56 -0.75 4.49 4.45 2kkhA4 SER 30 HB2 -0.00 0.06 0.15 -0.04 3.95 4.12 2kkhA4 SER 30 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2kkhA4 GLU 31 H -0.01 0.14 -0.54 -0.55 8.60 7.65 2kkhA4 GLU 31 HA -0.01 0.13 0.55 -0.75 4.29 4.20 2kkhA4 GLU 31 HB2 -0.02 0.05 -0.06 -0.04 2.09 2.02 2kkhA4 GLU 31 HB3 -0.02 0.03 0.09 -0.04 1.99 2.04 2kkhA4 GLU 31 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2kkhA4 GLU 31 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2kkhA4 VAL 32 H -0.01 0.26 -0.57 -0.55 8.24 7.38 2kkhA4 VAL 32 HA -0.01 0.01 0.31 -0.75 4.13 3.69 2kkhA4 VAL 32 HB 0.00 0.06 0.12 -0.04 2.12 2.26 2kkhA4 VAL 32 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2kkhA4 VAL 32 HG23 0.01 0.01 0.10 -0.04 0.95 1.02 2kkhA4 PRO 33 HA -0.00 0.06 0.35 -0.51 4.44 4.33 2kkhA4 PRO 33 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.23 2kkhA4 PRO 33 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2kkhA4 PRO 33 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 2kkhA4 PRO 33 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2kkhA4 PRO 33 HD2 -0.01 0.12 -0.30 -0.04 3.68 3.46 2kkhA4 PRO 33 HD3 0.00 0.11 0.06 -0.04 3.65 3.78 2kkhA4 ILE 34 H -0.02 0.16 -0.39 -0.55 8.25 7.45 2kkhA4 ILE 34 HA -0.03 0.05 0.42 -0.75 4.18 3.86 2kkhA4 ILE 34 HB -0.03 0.10 0.17 -0.04 1.89 2.09 2kkhA4 ILE 34 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 2kkhA4 ILE 34 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.14 2kkhA4 ILE 34 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.78 2kkhA4 ILE 34 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 2kkhA4 ILE 35 H -0.05 0.74 -0.07 -0.55 8.25 8.32 2kkhA4 ILE 35 HA -0.10 0.06 0.38 -0.75 4.18 3.77 2kkhA4 ILE 35 HB -0.07 0.11 0.11 -0.04 1.89 2.00 2kkhA4 ILE 35 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.35 2kkhA4 ILE 35 HG13 -0.04 0.09 -0.04 -0.04 1.21 1.17 2kkhA4 ILE 35 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.57 2kkhA4 ILE 35 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 2kkhA4 GLU 36 H -0.10 0.53 -0.14 -0.55 8.60 8.35 2kkhA4 GLU 36 HA -0.55 0.01 0.38 -0.75 4.29 3.38 2kkhA4 GLU 36 HB2 -0.02 0.08 0.08 -0.04 2.09 2.18 2kkhA4 GLU 36 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.97 2kkhA4 GLU 36 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.19 2kkhA4 GLU 36 HG3 -0.04 0.14 0.03 -0.04 2.34 2.43 2kkhA4 ASN 37 H -0.08 0.46 -0.34 -0.55 8.53 8.03 2kkhA4 ASN 37 HA -0.04 0.01 0.39 -0.75 4.76 4.36 2kkhA4 ASN 37 HB2 -0.03 0.06 0.12 -0.04 2.88 2.98 2kkhA4 ASN 37 HB3 -0.05 0.14 0.16 -0.04 2.79 3.01 2kkhA4 ASN 37 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 2kkhA4 ASN 37 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 2kkhA4 ILE 38 H -0.11 0.45 -0.28 -0.55 8.25 7.75 2kkhA4 ILE 38 HA -0.07 0.03 0.37 -0.75 4.18 3.76 2kkhA4 ILE 38 HB -0.14 0.14 0.10 -0.04 1.89 1.95 2kkhA4 ILE 38 HG12 -0.07 0.10 0.07 -0.04 1.49 1.56 2kkhA4 ILE 38 HG13 -0.08 -0.02 -0.01 -0.04 1.21 1.07 2kkhA4 ILE 38 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.54 2kkhA4 ILE 38 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 2kkhA4 LEU 39 H -0.24 0.34 -0.24 -0.55 8.37 7.68 2kkhA4 LEU 39 HA -0.16 -0.00 0.36 -0.75 4.35 3.80 2kkhA4 LEU 39 HB2 -0.70 0.09 0.07 -0.04 1.64 1.06 2kkhA4 LEU 39 HB3 -0.25 -0.02 -0.14 -0.04 1.64 1.19 2kkhA4 LEU 39 HG -0.24 -0.05 -0.08 -0.04 1.64 1.23 2kkhA4 LEU 39 HD13 -0.28 0.08 -0.09 -0.04 0.93 0.60 2kkhA4 LEU 39 HD23 -0.40 -0.02 -0.14 -0.04 0.89 0.29 2kkhA4 LYS 40 H -0.11 0.47 -0.28 -0.55 8.42 7.94 2kkhA4 LYS 40 HA 0.08 0.01 0.33 -0.75 4.32 3.98 2kkhA4 LYS 40 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 2kkhA4 LYS 40 HB3 -0.00 0.12 0.11 -0.04 1.79 1.98 2kkhA4 LYS 40 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 2kkhA4 LYS 40 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 2kkhA4 LYS 40 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 2kkhA4 LYS 40 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2kkhA4 LYS 40 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2kkhA4 LYS 40 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2kkhA4 SER 41 H -0.04 0.37 -0.38 -0.55 8.46 7.87 2kkhA4 SER 41 HA -0.01 -0.04 0.37 -0.75 4.49 4.06 2kkhA4 SER 41 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 2kkhA4 SER 41 HB3 -0.04 0.17 0.11 -0.04 3.93 4.12 2kkhA4 LEU 42 H -0.04 0.24 -0.34 -0.55 8.37 7.68 2kkhA4 LEU 42 HA -0.02 -0.05 0.46 -0.75 4.35 3.98 2kkhA4 LEU 42 HB2 -0.06 0.13 0.06 -0.04 1.64 1.72 2kkhA4 LEU 42 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.45 2kkhA4 LEU 42 HG -0.07 0.28 0.07 -0.04 1.64 1.87 2kkhA4 LEU 42 HD13 -0.14 -0.05 -0.11 -0.04 0.93 0.60 2kkhA4 LEU 42 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2kkhA4 ASP 43 H -0.00 0.08 0.18 -0.55 8.40 8.11 2kkhA4 ASP 43 HA 0.02 0.21 0.81 -0.75 4.63 4.92 2kkhA4 ASP 43 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 2kkhA4 ASP 43 HB3 0.01 0.09 0.07 -0.04 2.70 2.82 2kkhA4 GLY 44 H 0.03 0.25 0.11 -0.55 8.43 8.28 2kkhA4 GLY 44 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 2kkhA4 GLY 44 HA3 0.06 0.15 0.71 -0.51 4.01 4.42 2kkhA4 VAL 45 H 0.05 0.20 -0.49 -0.55 8.24 7.45 2kkhA4 VAL 45 HA 0.13 0.00 0.53 -0.75 4.13 4.04 2kkhA4 VAL 45 HB 0.16 -0.04 -0.14 -0.04 2.12 2.06 2kkhA4 VAL 45 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 2kkhA4 VAL 45 HG23 0.09 0.07 -0.11 -0.04 0.95 0.96 2kkhA4 LYS 46 H 0.07 0.51 0.41 -0.55 8.42 8.85 2kkhA4 LYS 46 HA -0.01 0.15 0.77 -0.75 4.32 4.47 2kkhA4 LYS 46 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2kkhA4 LYS 46 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 2kkhA4 LYS 46 HG2 0.02 0.09 -0.16 -0.04 1.46 1.36 2kkhA4 LYS 46 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2kkhA4 LYS 46 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2kkhA4 LYS 46 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2kkhA4 LYS 46 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2kkhA4 LYS 46 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2kkhA4 GLU 47 H -0.02 0.31 0.31 -0.55 8.60 8.65 2kkhA4 GLU 47 HA -0.47 0.17 0.58 -0.75 4.29 3.82 2kkhA4 GLU 47 HB2 -0.18 0.01 0.08 -0.04 2.09 1.95 2kkhA4 GLU 47 HB3 -0.15 0.14 -0.07 -0.04 1.99 1.87 2kkhA4 GLU 47 HG2 -0.05 -0.08 -0.11 -0.04 2.34 2.06 2kkhA4 GLU 47 HG3 -0.05 -0.06 -0.11 -0.04 2.34 2.08 2kkhA4 TYR 48 H -0.63 0.30 0.22 -0.55 8.29 7.63 2kkhA4 TYR 48 HA -0.01 0.09 0.72 -0.75 4.56 4.62 2kkhA4 TYR 48 HB2 -0.03 0.06 0.05 -0.04 3.06 3.09 2kkhA4 TYR 48 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.94 2kkhA4 TYR 48 HD2 -0.02 0.01 -0.34 -0.04 7.15 6.75 2kkhA4 TYR 48 HE2 -0.02 0.05 -0.15 -0.04 6.85 6.69 2kkhA4 SER 49 H 0.15 0.85 0.38 -0.55 8.46 9.29 2kkhA4 SER 49 HA 0.12 0.11 0.81 -0.75 4.49 4.77 2kkhA4 SER 49 HB2 0.04 0.00 -0.20 -0.04 3.95 3.76 2kkhA4 SER 49 HB3 0.05 -0.03 0.02 -0.04 3.93 3.93 2kkhA4 VAL 50 H 0.07 0.20 0.14 -0.55 8.24 8.10 2kkhA4 VAL 50 HA 0.04 0.16 0.97 -0.75 4.13 4.54 2kkhA4 VAL 50 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 2kkhA4 VAL 50 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 2kkhA4 VAL 50 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2kkhA4 ILE 51 H 0.04 0.49 0.18 -0.55 8.25 8.42 2kkhA4 ILE 51 HA 0.03 0.13 0.93 -0.75 4.18 4.51 2kkhA4 ILE 51 HB 0.05 0.09 0.19 -0.04 1.89 2.18 2kkhA4 ILE 51 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 2kkhA4 ILE 51 HG13 0.05 -0.03 -0.25 -0.04 1.21 0.93 2kkhA4 ILE 51 HG23 0.03 -0.09 -0.07 -0.04 0.93 0.76 2kkhA4 ILE 51 HD13 0.06 0.01 -0.05 -0.04 0.88 0.85 2kkhA4 VAL 52 H 0.02 0.22 0.15 -0.55 8.24 8.08 2kkhA4 VAL 52 HA 0.02 0.14 0.51 -0.75 4.13 4.05 2kkhA4 VAL 52 HB 0.01 0.01 0.16 -0.04 2.12 2.26 2kkhA4 VAL 52 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2kkhA4 VAL 52 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 2kkhA4 PRO 53 HA 0.01 0.13 0.39 -0.51 4.44 4.46 2kkhA4 PRO 53 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 2kkhA4 PRO 53 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2kkhA4 PRO 53 HG2 0.02 0.05 -0.01 -0.04 2.03 2.04 2kkhA4 PRO 53 HG3 0.01 0.07 0.06 -0.04 2.03 2.14 2kkhA4 PRO 53 HD2 0.02 -0.10 0.16 -0.04 3.68 3.72 2kkhA4 PRO 53 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2kkhA4 SER 54 H 0.02 0.01 -0.75 -0.55 8.46 7.20 2kkhA4 SER 54 HA 0.02 0.23 0.79 -0.75 4.49 4.77 2kkhA4 SER 54 HB2 0.03 -0.03 -0.08 -0.04 3.95 3.82 2kkhA4 SER 54 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 2kkhA4 ARG 55 H 0.02 0.16 -0.28 -0.55 8.46 7.81 2kkhA4 ARG 55 HA 0.02 0.02 0.38 -0.75 4.34 4.01 2kkhA4 ARG 55 HB2 0.02 0.06 -0.28 -0.04 1.90 1.66 2kkhA4 ARG 55 HB3 0.02 0.01 0.25 -0.04 1.80 2.04 2kkhA4 ARG 55 HG2 0.01 -0.01 0.09 -0.04 1.67 1.72 2kkhA4 ARG 55 HG3 0.01 0.08 -0.05 -0.04 1.67 1.68 2kkhA4 ARG 55 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2kkhA4 ARG 55 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2kkhA4 THR 56 H 0.05 0.04 -0.61 -0.55 8.28 7.21 2kkhA4 THR 56 HA 0.08 0.17 0.98 -0.75 4.39 4.87 2kkhA4 THR 56 HB 0.09 -0.12 0.01 -0.04 4.32 4.26 2kkhA4 THR 56 HG23 0.20 -0.02 -0.13 -0.04 1.22 1.23 2kkhA4 VAL 57 H 0.12 0.39 0.26 -0.55 8.24 8.46 2kkhA4 VAL 57 HA 0.06 0.12 1.03 -0.75 4.13 4.59 2kkhA4 VAL 57 HB 0.09 0.07 0.16 -0.04 2.12 2.40 2kkhA4 VAL 57 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 2kkhA4 VAL 57 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 2kkhA4 ILE 58 H 0.07 0.59 0.35 -0.55 8.25 8.71 2kkhA4 ILE 58 HA 0.04 0.23 1.03 -0.75 4.18 4.73 2kkhA4 ILE 58 HB 0.04 -0.03 0.15 -0.04 1.89 2.00 2kkhA4 ILE 58 HG12 -0.07 0.05 -0.12 -0.04 1.49 1.30 2kkhA4 ILE 58 HG13 0.08 -0.05 -0.36 -0.04 1.21 0.85 2kkhA4 ILE 58 HG23 -0.08 0.00 -0.11 -0.04 0.93 0.70 2kkhA4 ILE 58 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 2kkhA4 VAL 59 H 0.12 0.36 0.26 -0.55 8.24 8.43 2kkhA4 VAL 59 HA 0.14 0.12 1.02 -0.75 4.13 4.67 2kkhA4 VAL 59 HB -0.03 0.01 -0.15 -0.04 2.12 1.92 2kkhA4 VAL 59 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.84 2kkhA4 VAL 59 HG23 0.08 0.02 -0.22 -0.04 0.95 0.79 2kkhA4 VAL 60 H 0.10 0.80 0.37 -0.55 8.24 8.96 2kkhA4 VAL 60 HA 0.05 0.15 0.83 -0.75 4.13 4.41 2kkhA4 VAL 60 HB 0.01 -0.07 0.19 -0.04 2.12 2.21 2kkhA4 VAL 60 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2kkhA4 VAL 60 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 2kkhA4 HIS 61 H -0.12 0.40 0.17 -0.55 8.41 8.32 2kkhA4 HIS 61 HA 0.02 0.16 0.70 -0.75 4.63 4.75 2kkhA4 HIS 61 HB2 0.03 0.04 -0.23 -0.04 3.26 3.06 2kkhA4 HIS 61 HB3 0.03 0.00 -0.36 -0.04 3.20 2.83 2kkhA4 HIS 61 HD2 0.08 0.06 -0.19 -0.04 6.97 6.87 2kkhA4 HIS 61 HE1 0.08 -0.12 -0.22 -0.04 7.75 7.46 2kkhA4 ASP 62 H 0.10 0.36 0.12 -0.55 8.40 8.43 2kkhA4 ASP 62 HA -0.06 0.08 0.61 -0.75 4.63 4.50 2kkhA4 ASP 62 HB2 0.02 0.08 0.15 -0.04 2.71 2.91 2kkhA4 ASP 62 HB3 0.04 -0.08 0.24 -0.04 2.70 2.86 2kkhA4 SER 63 H -0.09 0.30 0.27 -0.55 8.46 8.40 2kkhA4 SER 63 HA 0.13 0.25 0.37 -0.75 4.49 4.48 2kkhA4 SER 63 HB2 0.06 0.00 0.13 -0.04 3.95 4.10 2kkhA4 SER 63 HB3 -0.03 0.03 0.25 -0.04 3.93 4.13 2kkhA4 LEU 64 H 0.03 0.02 -0.40 -0.55 8.37 7.47 2kkhA4 LEU 64 HA 0.04 0.10 0.36 -0.75 4.35 4.09 2kkhA4 LEU 64 HB2 0.02 0.00 -0.01 -0.04 1.64 1.62 2kkhA4 LEU 64 HB3 0.02 -0.11 0.02 -0.04 1.64 1.54 2kkhA4 LEU 64 HG 0.03 0.05 -0.34 -0.04 1.64 1.34 2kkhA4 LEU 64 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2kkhA4 LEU 64 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2kkhA4 LEU 65 H 0.05 -0.03 -0.11 -0.55 8.37 7.73 2kkhA4 LEU 65 HA 0.04 0.04 0.42 -0.75 4.35 4.09 2kkhA4 LEU 65 HB2 0.07 0.01 0.19 -0.04 1.64 1.87 2kkhA4 LEU 65 HB3 0.04 0.01 0.00 -0.04 1.64 1.66 2kkhA4 LEU 65 HG 0.03 -0.11 0.07 -0.04 1.64 1.60 2kkhA4 LEU 65 HD13 0.03 -0.01 0.07 -0.04 0.93 0.97 2kkhA4 LEU 65 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kkhA4 ILE 66 H 0.13 0.71 -0.08 -0.55 8.25 8.46 2kkhA4 ILE 66 HA 0.07 0.06 0.69 -0.75 4.18 4.24 2kkhA4 ILE 66 HB 0.04 0.22 -0.10 -0.04 1.89 2.00 2kkhA4 ILE 66 HG12 -0.07 0.10 -0.24 -0.04 1.49 1.24 2kkhA4 ILE 66 HG13 0.01 -0.08 0.09 -0.04 1.21 1.19 2kkhA4 ILE 66 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.80 2kkhA4 ILE 66 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 2kkhA4 SER 67 H 0.11 0.08 0.13 -0.55 8.46 8.22 2kkhA4 SER 67 HA 0.25 0.25 0.71 -0.75 4.49 4.95 2kkhA4 SER 67 HB2 0.16 0.05 0.15 -0.04 3.95 4.27 2kkhA4 SER 67 HB3 0.35 -0.28 0.07 -0.04 3.93 4.03 2kkhA4 PRO 68 HA 0.14 0.13 0.37 -0.51 4.44 4.56 2kkhA4 PRO 68 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.14 2kkhA4 PRO 68 HB3 0.29 0.10 0.08 -0.04 2.02 2.45 2kkhA4 PRO 68 HG2 -0.30 0.01 0.09 -0.04 2.03 1.79 2kkhA4 PRO 68 HG3 0.00 0.12 0.09 -0.04 2.03 2.20 2kkhA4 PRO 68 HD2 0.26 0.11 0.27 -0.04 3.68 4.29 2kkhA4 PRO 68 HD3 0.27 0.24 0.23 -0.04 3.65 4.36 2kkhA4 PHE 69 H 0.23 0.17 -0.22 -0.55 8.34 7.97 2kkhA4 PHE 69 HA 0.09 0.09 0.40 -0.75 4.62 4.45 2kkhA4 PHE 69 HB2 0.04 0.00 0.04 -0.04 3.15 3.20 2kkhA4 PHE 69 HB3 0.04 0.05 -0.00 -0.04 3.06 3.11 2kkhA4 PHE 69 HD2 0.05 -0.01 0.05 -0.04 7.28 7.33 2kkhA4 PHE 69 HE2 0.03 0.04 0.02 -0.04 7.38 7.43 2kkhA4 PHE 69 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2kkhA4 GLN 70 H 0.16 0.19 -0.34 -0.55 8.47 7.92 2kkhA4 GLN 70 HA 0.06 0.08 0.41 -0.75 4.36 4.15 2kkhA4 GLN 70 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 2kkhA4 GLN 70 HB3 -0.00 0.15 0.06 -0.04 2.02 2.19 2kkhA4 GLN 70 HG2 -0.03 0.02 -0.21 -0.04 2.40 2.14 2kkhA4 GLN 70 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2kkhA4 GLN 70 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2kkhA4 GLN 70 HE22 -0.00 0.04 0.04 -0.04 7.69 7.72 2kkhA4 ILE 71 H -0.06 0.24 -0.28 -0.55 8.25 7.59 2kkhA4 ILE 71 HA -0.18 0.09 0.33 -0.75 4.18 3.68 2kkhA4 ILE 71 HB -0.37 0.09 0.06 -0.04 1.89 1.63 2kkhA4 ILE 71 HG12 -0.31 0.03 -0.10 -0.04 1.49 1.08 2kkhA4 ILE 71 HG13 -0.30 0.04 -0.07 -0.04 1.21 0.84 2kkhA4 ILE 71 HG23 -0.64 -0.00 -0.19 -0.04 0.93 0.05 2kkhA4 ILE 71 HD13 -0.69 -0.01 -0.17 -0.04 0.88 -0.03 2kkhA4 ALA 72 H 0.01 0.47 -0.22 -0.55 8.40 8.12 2kkhA4 ALA 72 HA -0.01 0.03 0.31 -0.75 4.34 3.91 2kkhA4 ALA 72 HB3 0.15 0.05 0.00 -0.04 1.41 1.57 2kkhA4 LYS 73 H 0.04 0.44 -0.28 -0.55 8.42 8.07 2kkhA4 LYS 73 HA 0.03 0.02 0.43 -0.75 4.32 4.04 2kkhA4 LYS 73 HB2 0.07 0.05 0.13 -0.04 1.87 2.08 2kkhA4 LYS 73 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 2kkhA4 LYS 73 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 2kkhA4 LYS 73 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2kkhA4 LYS 73 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2kkhA4 LYS 73 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2kkhA4 LYS 73 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 2kkhA4 LYS 73 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2kkhA4 ALA 74 H -0.04 0.46 -0.31 -0.55 8.40 7.96 2kkhA4 ALA 74 HA -0.03 0.01 0.39 -0.75 4.34 3.95 2kkhA4 ALA 74 HB3 -0.08 0.05 0.06 -0.04 1.41 1.40 2kkhA4 LEU 75 H -0.07 0.39 -0.30 -0.55 8.37 7.85 2kkhA4 LEU 75 HA -0.06 -0.02 0.37 -0.75 4.35 3.89 2kkhA4 LEU 75 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 2kkhA4 LEU 75 HB3 -0.04 0.09 -0.07 -0.04 1.64 1.58 2kkhA4 LEU 75 HG -0.14 0.15 0.01 -0.04 1.64 1.61 2kkhA4 LEU 75 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 2kkhA4 LEU 75 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 2kkhA4 ASN 76 H -0.01 0.33 -0.30 -0.55 8.53 8.00 2kkhA4 ASN 76 HA 0.00 -0.03 -0.01 -0.75 4.76 3.97 2kkhA4 ASN 76 HB2 0.01 0.20 0.15 -0.04 2.88 3.20 2kkhA4 ASN 76 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.65 2kkhA4 ASN 76 HD21 0.03 0.06 0.07 -0.04 7.03 7.15 2kkhA4 ASN 76 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 2kkhA4 GLU 77 H -0.01 0.42 -0.32 -0.55 8.60 8.14 2kkhA4 GLU 77 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 2kkhA4 GLU 77 HB2 -0.02 0.24 0.15 -0.04 2.09 2.42 2kkhA4 GLU 77 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 2kkhA4 GLU 77 HG2 -0.01 0.24 0.09 -0.04 2.34 2.63 2kkhA4 GLU 77 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 2kkhA4 ALA 78 H -0.02 0.39 -0.35 -0.55 8.40 7.87 2kkhA4 ALA 78 HA -0.02 0.07 0.49 -0.75 4.34 4.12 2kkhA4 ALA 78 HB3 -0.03 0.01 0.13 -0.04 1.41 1.47 2kkhA4 ARG 79 H -0.01 0.46 -1.01 -0.55 8.46 7.35 2kkhA4 ARG 79 HA -0.00 0.02 0.27 -0.75 4.34 3.87 2kkhA4 ARG 79 HB2 -0.01 0.13 -0.19 -0.04 1.90 1.78 2kkhA4 ARG 79 HB3 -0.00 -0.08 0.20 -0.04 1.80 1.87 2kkhA4 ARG 79 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 2kkhA4 ARG 79 HG3 -0.01 0.06 -0.07 -0.04 1.67 1.61 2kkhA4 ARG 79 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2kkhA4 ARG 79 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2kkhA4 LEU 80 H -0.01 0.26 -0.93 -0.55 8.37 7.14 2kkhA4 LEU 80 HA -0.01 0.11 0.87 -0.75 4.35 4.58 2kkhA4 LEU 80 HB2 -0.02 0.10 0.03 -0.04 1.64 1.71 2kkhA4 LEU 80 HB3 -0.02 -0.15 -0.06 -0.04 1.64 1.36 2kkhA4 LEU 80 HG -0.01 0.12 -0.08 -0.04 1.64 1.63 2kkhA4 LEU 80 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 2kkhA4 LEU 80 HD23 -0.03 -0.06 -0.07 -0.04 0.89 0.69 2kkhA4 GLU 81 H 0.00 0.19 -0.01 -0.55 8.60 8.24 2kkhA4 GLU 81 HA 0.01 0.06 0.36 -0.75 4.29 3.96 2kkhA4 GLU 81 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 2kkhA4 GLU 81 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 2kkhA4 GLU 81 HG2 0.01 -0.09 0.21 -0.04 2.34 2.43 2kkhA4 GLU 81 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.20 2kkhA4 ALA 82 H 0.03 0.24 0.21 -0.55 8.40 8.33 2kkhA4 ALA 82 HA 0.05 0.24 0.79 -0.75 4.34 4.67 2kkhA4 ALA 82 HB3 0.05 0.01 -0.17 -0.04 1.41 1.26 2kkhA4 ASN 83 H 0.08 0.60 0.23 -0.55 8.53 8.88 2kkhA4 ASN 83 HA 0.06 0.08 0.78 -0.75 4.76 4.92 2kkhA4 ASN 83 HB2 0.02 0.03 0.05 -0.04 2.88 2.95 2kkhA4 ASN 83 HB3 0.04 0.01 -0.18 -0.04 2.79 2.61 2kkhA4 ASN 83 HD21 0.03 -0.03 -0.10 -0.04 7.03 6.88 2kkhA4 ASN 83 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2kkhA4 VAL 84 H -0.04 0.11 0.13 -0.55 8.24 7.88 2kkhA4 VAL 84 HA -0.32 0.14 0.65 -0.75 4.13 3.84 2kkhA4 VAL 84 HB -0.23 -0.01 0.09 -0.04 2.12 1.93 2kkhA4 VAL 84 HG13 -0.35 0.07 0.03 -0.04 0.97 0.68 2kkhA4 VAL 84 HG23 -0.41 -0.02 -0.03 -0.04 0.95 0.45 2kkhA4 ARG 85 H -0.17 0.51 0.36 -0.55 8.46 8.61 2kkhA4 ARG 85 HA -0.04 -0.02 0.39 -0.75 4.34 3.91 2kkhA4 ARG 85 HB2 -0.03 -0.01 0.18 -0.04 1.90 2.00 2kkhA4 ARG 85 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 2kkhA4 ARG 85 HG2 -0.05 0.29 -0.16 -0.04 1.67 1.71 2kkhA4 ARG 85 HG3 -0.06 -0.04 0.07 -0.04 1.67 1.60 2kkhA4 ARG 85 HD2 -0.19 -0.04 0.02 -0.04 3.22 2.97 2kkhA4 ARG 85 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2kkhA4 VAL 86 H -0.03 0.05 0.18 -0.55 8.24 7.90 2kkhA4 VAL 86 HA -0.01 0.08 0.58 -0.75 4.13 4.03 2kkhA4 VAL 86 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2kkhA4 VAL 86 HG13 -0.00 0.00 0.05 -0.04 0.97 0.98 2kkhA4 VAL 86 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2kkhA4 ASN 87 H 0.01 0.08 0.17 -0.55 8.53 8.25 2kkhA4 ASN 87 HA -0.00 0.08 0.42 -0.75 4.76 4.50 2kkhA4 ASN 87 HB2 0.02 0.05 0.13 -0.04 2.88 3.03 2kkhA4 ASN 87 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 2kkhA4 ASN 87 HD21 0.03 -0.05 -0.13 -0.04 7.03 6.83 2kkhA4 ASN 87 HD22 0.03 0.06 -0.28 -0.04 7.74 7.51 2kkhA4 GLY 88 H -0.00 0.14 0.13 -0.55 8.43 8.14 2kkhA4 GLY 88 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 2kkhA4 GLY 88 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 2kkhA4 GLU 89 H 0.02 0.36 -1.07 -0.55 8.60 7.36 2kkhA4 GLU 89 HA 0.04 -0.08 0.29 -0.75 4.29 3.79 2kkhA4 GLU 89 HB2 0.02 -0.03 -0.09 -0.04 2.09 1.94 2kkhA4 GLU 89 HB3 0.02 0.21 -0.01 -0.04 1.99 2.16 2kkhA4 GLU 89 HG2 0.07 0.17 -0.07 -0.04 2.34 2.47 2kkhA4 GLU 89 HG3 0.07 -0.09 0.06 -0.04 2.34 2.34 2kkhA4 THR 90 H 0.08 0.08 0.03 -0.55 8.28 7.92 2kkhA4 THR 90 HA 0.07 0.23 0.54 -0.75 4.39 4.47 2kkhA4 THR 90 HB 0.04 -0.09 0.08 -0.04 4.32 4.31 2kkhA4 THR 90 HG23 0.03 0.06 0.08 -0.04 1.22 1.36 2kkhA4 SER 91 H 0.04 0.03 0.10 -0.55 8.46 8.09 2kkhA4 SER 91 HA -0.02 -0.03 0.31 -0.75 4.49 4.00 2kkhA4 SER 91 HB2 0.07 0.22 0.00 -0.04 3.95 4.20 2kkhA4 SER 91 HB3 -0.25 -0.12 0.17 -0.04 3.93 3.70 2kkhA4 PHE 92 H -0.35 -0.01 0.11 -0.55 8.34 7.54 2kkhA4 PHE 92 HA 0.02 -0.12 0.44 -0.75 4.62 4.20 2kkhA4 PHE 92 HB2 0.03 0.27 -0.11 -0.04 3.15 3.30 2kkhA4 PHE 92 HB3 0.03 0.08 0.03 -0.04 3.06 3.17 2kkhA4 PHE 92 HD2 0.02 0.13 -0.04 -0.04 7.28 7.35 2kkhA4 PHE 92 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 2kkhA4 PHE 92 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 2kkhA4 LYS 93 H 0.08 -0.02 0.10 -0.55 8.42 8.04 2kkhA4 LYS 93 HA 0.06 0.04 0.41 -0.75 4.32 4.08 2kkhA4 LYS 93 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 2kkhA4 LYS 93 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2kkhA4 LYS 93 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 2kkhA4 LYS 93 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 2kkhA4 LYS 93 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 2kkhA4 LYS 93 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2kkhA4 LYS 93 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 2kkhA4 LYS 93 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2kkhA4 ASN 94 H 0.06 0.00 0.14 -0.55 8.53 8.19 2kkhA4 ASN 94 HA 0.06 -0.01 0.34 -0.75 4.76 4.40 2kkhA4 ASN 94 HB2 0.08 -0.06 0.17 -0.04 2.88 3.04 2kkhA4 ASN 94 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.73 2kkhA4 ASN 94 HD21 0.04 -0.07 -0.19 -0.04 7.03 6.77 2kkhA4 ASN 94 HD22 0.05 -0.01 -0.18 -0.04 7.74 7.55 2kkhA4 LYS 95 H 0.10 0.14 0.19 -0.55 8.42 8.30 2kkhA4 LYS 95 HA 0.11 0.23 0.70 -0.75 4.32 4.61 2kkhA4 LYS 95 HB2 0.04 -0.02 0.03 -0.04 1.87 1.87 2kkhA4 LYS 95 HB3 0.05 0.11 -0.19 -0.04 1.79 1.72 2kkhA4 LYS 95 HG2 0.05 -0.09 0.02 -0.04 1.46 1.41 2kkhA4 LYS 95 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 2kkhA4 LYS 95 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2kkhA4 LYS 95 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2kkhA4 LYS 95 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2kkhA4 LYS 95 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2kkhA4 TRP 96 H 0.15 0.28 0.04 -0.55 7.97 7.90 2kkhA4 TRP 96 HA -0.01 0.14 0.37 -0.75 4.62 4.36 2kkhA4 TRP 96 HB2 -0.00 0.11 -0.29 -0.04 3.23 3.01 2kkhA4 TRP 96 HB3 -0.01 0.01 -0.05 -0.04 3.23 3.13 2kkhA4 TRP 96 HD1 -0.00 0.04 0.06 -0.04 7.22 7.29 2kkhA4 TRP 96 HE1 -0.00 -0.01 0.02 -0.04 10.20 10.16 2kkhA4 TRP 96 HE3 -0.02 0.00 0.01 -0.04 7.59 7.54 2kkhA4 TRP 96 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 2kkhA4 TRP 96 HZ3 -0.02 -0.00 0.00 -0.04 7.13 7.08 2kkhA4 TRP 96 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.14