============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 -26.354 -5.324 -35.361 -99.200 -91.000 PHE 20 1.000 -8.158 -9.846 -37.419 -99.200 -91.000 PHE 24 1.000 -6.554 -6.041 -30.433 -99.200 -91.000 PHE 25 1.000 -5.722 -7.062 -23.569 -99.200 -91.000 HIS 33 0.900 -4.692 -19.458 -7.409 -99.200 -91.000 PHE 51 1.000 3.914 7.583 -10.795 -99.200 -91.000 TYR 60 0.840 1.191 3.354 -1.442 -99.200 -91.000 TYR 76 0.840 5.434 -2.539 -21.240 -99.200 -91.000 TRP 77 1.040 9.070 1.933 -14.168 -99.200 -91.000 TRP6 77 1.020 10.717 1.815 -12.483 -99.200 -91.000 TRP 78 1.040 4.924 -5.859 -15.310 -99.200 -91.000 TRP6 78 1.020 3.965 -8.013 -15.316 -99.200 -91.000 PHE 100 1.000 -0.241 17.091 -16.676 -99.200 -91.000 TYR 103 0.840 -10.917 9.712 -12.335 -99.200 -91.000 PHE 105 1.000 -3.409 6.500 -11.333 -99.200 -91.000 TYR 117 0.840 -12.343 5.743 -4.452 -99.200 -91.000 PHE 123 1.000 -4.411 9.705 -8.718 -99.200 -91.000 TYR 139 0.840 -35.068 -9.034 -2.205 -99.200 -91.000 HIS 140 0.900 -38.057 -2.259 4.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckvA3 MET 1 HA 0.00 -0.02 0.21 -0.75 4.52 3.95 1ckvA3 MET 1 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1ckvA3 MET 1 HB3 0.00 0.04 -0.04 -0.04 2.03 1.99 1ckvA3 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.62 1ckvA3 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1ckvA3 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1ckvA3 SER 2 H 0.00 0.18 -0.01 -0.55 8.46 8.09 1ckvA3 SER 2 HA 0.00 0.01 0.58 -0.75 4.49 4.32 1ckvA3 SER 2 HB2 -0.00 0.01 -0.32 -0.04 3.95 3.60 1ckvA3 SER 2 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 1ckvA3 VAL 3 H 0.00 0.09 0.07 -0.55 8.24 7.85 1ckvA3 VAL 3 HA 0.00 0.07 0.37 -0.75 4.13 3.82 1ckvA3 VAL 3 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 1ckvA3 VAL 3 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1ckvA3 VAL 3 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1ckvA3 ASN 4 H 0.00 0.11 0.17 -0.55 8.53 8.27 1ckvA3 ASN 4 HA 0.00 0.18 0.95 -0.75 4.76 5.14 1ckvA3 ASN 4 HB2 0.00 -0.05 0.13 -0.04 2.88 2.92 1ckvA3 ASN 4 HB3 0.00 0.08 0.04 -0.04 2.79 2.87 1ckvA3 ASN 4 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1ckvA3 ASN 4 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1ckvA3 SER 5 H -0.00 0.14 0.10 -0.55 8.46 8.16 1ckvA3 SER 5 HA -0.00 0.07 0.51 -0.75 4.49 4.32 1ckvA3 SER 5 HB2 -0.01 -0.09 0.18 -0.04 3.95 4.00 1ckvA3 SER 5 HB3 -0.00 0.06 0.09 -0.04 3.93 4.04 1ckvA3 ASN 6 H -0.01 0.10 0.16 -0.55 8.53 8.24 1ckvA3 ASN 6 HA -0.03 0.02 0.37 -0.75 4.76 4.37 1ckvA3 ASN 6 HB2 -0.02 0.22 0.07 -0.04 2.88 3.10 1ckvA3 ASN 6 HB3 -0.05 0.01 0.20 -0.04 2.79 2.92 1ckvA3 ASN 6 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.92 1ckvA3 ASN 6 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.62 1ckvA3 ALA 7 H 0.00 -0.06 -0.14 -0.55 8.40 7.66 1ckvA3 ALA 7 HA 0.03 0.20 0.33 -0.75 4.34 4.14 1ckvA3 ALA 7 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1ckvA3 TYR 8 H 0.13 0.17 0.15 -0.55 8.29 8.19 1ckvA3 TYR 8 HA -0.00 0.30 0.89 -0.75 4.56 4.99 1ckvA3 TYR 8 HB2 -0.00 0.14 -0.02 -0.04 3.06 3.13 1ckvA3 TYR 8 HB3 -0.00 -0.03 0.09 -0.04 2.98 3.00 1ckvA3 TYR 8 HD2 -0.01 -0.10 0.08 -0.04 7.15 7.08 1ckvA3 TYR 8 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.84 1ckvA3 ASP 9 H 0.10 0.19 -0.01 -0.55 8.40 8.12 1ckvA3 ASP 9 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1ckvA3 ASP 9 HB2 0.04 0.05 0.01 -0.04 2.71 2.76 1ckvA3 ASP 9 HB3 0.02 0.09 0.09 -0.04 2.70 2.87 1ckvA3 ALA 10 H 0.15 0.02 -0.73 -0.55 8.40 7.29 1ckvA3 ALA 10 HA 0.05 0.16 0.45 -0.75 4.34 4.24 1ckvA3 ALA 10 HB3 0.09 0.03 -0.01 -0.04 1.41 1.48 1ckvA3 GLY 11 H 0.17 0.56 -0.13 -0.55 8.43 8.48 1ckvA3 GLY 11 HA2 -0.06 0.28 0.92 -0.51 4.01 4.64 1ckvA3 GLY 11 HA3 -0.29 0.06 0.31 -0.51 4.01 3.58 1ckvA3 ILE 12 H -0.10 0.49 0.16 -0.55 8.25 8.25 1ckvA3 ILE 12 HA -0.22 -0.04 0.44 -0.75 4.18 3.60 1ckvA3 ILE 12 HB -0.06 0.05 0.05 -0.04 1.89 1.88 1ckvA3 ILE 12 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.37 1ckvA3 ILE 12 HG13 -0.03 0.07 0.04 -0.04 1.21 1.25 1ckvA3 ILE 12 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.58 1ckvA3 ILE 12 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.57 1ckvA3 MET 13 H -0.07 0.16 -0.62 -0.55 8.47 7.39 1ckvA3 MET 13 HA -0.05 0.17 0.53 -0.75 4.52 4.42 1ckvA3 MET 13 HB2 -0.04 0.06 -0.07 -0.04 2.15 2.06 1ckvA3 MET 13 HB3 -0.03 0.04 0.09 -0.04 2.03 2.08 1ckvA3 MET 13 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.56 1ckvA3 MET 13 HG3 -0.03 -0.16 -0.09 -0.04 2.56 2.24 1ckvA3 MET 13 HE3 -0.01 -0.09 -0.16 -0.04 2.10 1.79 1ckvA3 GLY 14 H -0.12 0.28 -0.68 -0.55 8.43 7.37 1ckvA3 GLY 14 HA2 -0.07 0.21 0.85 -0.51 4.01 4.48 1ckvA3 GLY 14 HA3 -0.08 0.05 0.27 -0.51 4.01 3.75 1ckvA3 LEU 15 H -0.20 0.86 0.29 -0.55 8.37 8.78 1ckvA3 LEU 15 HA -0.10 0.15 0.44 -0.75 4.35 4.09 1ckvA3 LEU 15 HB2 -0.39 0.04 0.11 -0.04 1.64 1.36 1ckvA3 LEU 15 HB3 -0.18 0.01 0.09 -0.04 1.64 1.51 1ckvA3 LEU 15 HG -0.09 0.05 0.04 -0.04 1.64 1.61 1ckvA3 LEU 15 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 1ckvA3 LEU 15 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 1ckvA3 LYS 16 H -0.14 0.12 0.07 -0.55 8.42 7.91 1ckvA3 LYS 16 HA -0.05 0.19 0.59 -0.75 4.32 4.31 1ckvA3 LYS 16 HB2 -0.05 0.02 0.06 -0.04 1.87 1.85 1ckvA3 LYS 16 HB3 -0.03 0.03 0.15 -0.04 1.79 1.90 1ckvA3 LYS 16 HG2 -0.03 0.04 0.01 -0.04 1.46 1.44 1ckvA3 LYS 16 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.24 1ckvA3 LYS 16 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.54 1ckvA3 LYS 16 HD3 -0.10 -0.02 0.06 -0.04 1.68 1.57 1ckvA3 LYS 16 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1ckvA3 LYS 16 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1ckvA3 GLY 17 H -0.08 -0.10 -0.90 -0.55 8.43 6.80 1ckvA3 GLY 17 HA2 -0.03 0.18 0.84 -0.51 4.01 4.49 1ckvA3 GLY 17 HA3 -0.05 0.12 0.19 -0.51 4.01 3.77 1ckvA3 LYS 18 H -0.07 0.13 -0.61 -0.55 8.42 7.33 1ckvA3 LYS 18 HA -0.07 0.07 0.87 -0.75 4.32 4.43 1ckvA3 LYS 18 HB2 -0.07 0.21 -0.01 -0.04 1.87 1.95 1ckvA3 LYS 18 HB3 -0.07 0.10 0.36 -0.04 1.79 2.14 1ckvA3 LYS 18 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.37 1ckvA3 LYS 18 HG3 -0.14 -0.16 0.00 -0.04 1.46 1.12 1ckvA3 LYS 18 HD2 -0.10 0.11 0.01 -0.04 1.69 1.67 1ckvA3 LYS 18 HD3 -0.09 -0.00 0.04 -0.04 1.68 1.59 1ckvA3 LYS 18 HE2 -0.21 -0.02 0.02 -0.04 2.99 2.75 1ckvA3 LYS 18 HE3 -0.30 -0.09 0.00 -0.04 2.99 2.57 1ckvA3 ASP 19 H -0.01 0.09 -0.08 -0.55 8.40 7.86 1ckvA3 ASP 19 HA -0.08 0.30 0.98 -0.75 4.63 5.07 1ckvA3 ASP 19 HB2 -0.05 0.12 -0.06 -0.04 2.71 2.68 1ckvA3 ASP 19 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.54 1ckvA3 PHE 20 H 0.10 0.07 0.08 -0.55 8.34 8.04 1ckvA3 PHE 20 HA -0.00 0.22 0.67 -0.75 4.62 4.76 1ckvA3 PHE 20 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 1ckvA3 PHE 20 HB3 0.11 0.03 0.13 -0.04 3.06 3.29 1ckvA3 PHE 20 HD2 0.04 -0.02 -0.00 -0.04 7.28 7.26 1ckvA3 PHE 20 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1ckvA3 PHE 20 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1ckvA3 ALA 21 H -0.09 0.17 -0.66 -0.55 8.40 7.28 1ckvA3 ALA 21 HA -0.50 0.13 0.53 -0.75 4.34 3.75 1ckvA3 ALA 21 HB3 -0.19 0.05 0.01 -0.04 1.41 1.24 1ckvA3 ASP 22 H -0.02 0.19 -0.50 -0.55 8.40 7.51 1ckvA3 ASP 22 HA 0.03 0.17 0.59 -0.75 4.63 4.66 1ckvA3 ASP 22 HB2 -0.05 0.08 0.04 -0.04 2.71 2.75 1ckvA3 ASP 22 HB3 -0.00 0.02 0.15 -0.04 2.70 2.82 1ckvA3 GLN 23 H 0.16 0.12 -0.68 -0.55 8.47 7.53 1ckvA3 GLN 23 HA 0.10 0.18 0.61 -0.75 4.36 4.50 1ckvA3 GLN 23 HB2 0.28 0.07 -0.04 -0.04 2.15 2.43 1ckvA3 GLN 23 HB3 0.14 -0.00 0.12 -0.04 2.02 2.23 1ckvA3 GLN 23 HG2 0.08 0.00 -0.04 -0.04 2.40 2.40 1ckvA3 GLN 23 HG3 0.06 0.13 -0.66 -0.04 2.39 1.88 1ckvA3 GLN 23 HE21 0.00 -0.18 -0.21 -0.04 6.97 6.54 1ckvA3 GLN 23 HE22 -0.46 0.02 -0.02 -0.04 7.69 7.19 1ckvA3 PHE 24 H 0.24 0.12 -0.18 -0.55 8.34 7.96 1ckvA3 PHE 24 HA -0.16 0.17 0.70 -0.75 4.62 4.57 1ckvA3 PHE 24 HB2 -0.19 0.07 0.19 -0.04 3.15 3.18 1ckvA3 PHE 24 HB3 -0.70 0.01 -0.00 -0.04 3.06 2.33 1ckvA3 PHE 24 HD2 -0.18 -0.02 -0.07 -0.04 7.28 6.97 1ckvA3 PHE 24 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.26 1ckvA3 PHE 24 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 1ckvA3 PHE 25 H 0.15 0.20 0.01 -0.55 8.34 8.15 1ckvA3 PHE 25 HA 0.07 0.18 0.94 -0.75 4.62 5.06 1ckvA3 PHE 25 HB2 0.08 0.06 0.14 -0.04 3.15 3.38 1ckvA3 PHE 25 HB3 0.05 -0.07 -0.01 -0.04 3.06 2.99 1ckvA3 PHE 25 HD2 0.06 0.01 0.03 -0.04 7.28 7.34 1ckvA3 PHE 25 HE2 0.05 0.02 -0.02 -0.04 7.38 7.38 1ckvA3 PHE 25 HZ 0.04 0.05 -0.01 -0.04 7.32 7.36 1ckvA3 ALA 26 H 0.20 0.27 0.03 -0.55 8.40 8.35 1ckvA3 ALA 26 HA 0.11 0.22 0.64 -0.75 4.34 4.56 1ckvA3 ALA 26 HB3 0.08 0.05 -0.01 -0.04 1.41 1.49 1ckvA3 ASP 27 H 0.15 0.07 -0.14 -0.55 8.40 7.93 1ckvA3 ASP 27 HA 0.06 0.17 0.49 -0.75 4.63 4.60 1ckvA3 ASP 27 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 1ckvA3 ASP 27 HB3 0.02 0.06 0.12 -0.04 2.70 2.86 1ckvA3 GLU 28 H 0.09 0.11 -0.89 -0.55 8.60 7.36 1ckvA3 GLU 28 HA 0.02 0.18 0.62 -0.75 4.29 4.35 1ckvA3 GLU 28 HB2 0.08 0.10 -0.00 -0.04 2.09 2.23 1ckvA3 GLU 28 HB3 0.05 0.02 0.05 -0.04 1.99 2.06 1ckvA3 GLU 28 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1ckvA3 GLU 28 HG3 0.11 -0.16 -0.15 -0.04 2.34 2.09 1ckvA3 ASN 29 H 0.05 0.24 -0.22 -0.55 8.53 8.05 1ckvA3 ASN 29 HA 0.03 0.17 0.65 -0.75 4.76 4.85 1ckvA3 ASN 29 HB2 0.04 0.10 0.11 -0.04 2.88 3.09 1ckvA3 ASN 29 HB3 0.03 -0.02 0.17 -0.04 2.79 2.93 1ckvA3 ASN 29 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 1ckvA3 ASN 29 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1ckvA3 GLN 30 H 0.03 0.14 -0.75 -0.55 8.47 7.35 1ckvA3 GLN 30 HA 0.03 0.13 0.84 -0.75 4.36 4.61 1ckvA3 GLN 30 HB2 0.04 0.08 -0.02 -0.04 2.15 2.21 1ckvA3 GLN 30 HB3 0.04 0.06 -0.11 -0.04 2.02 1.97 1ckvA3 GLN 30 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 1ckvA3 GLN 30 HG3 0.04 0.04 -0.15 -0.04 2.39 2.28 1ckvA3 GLN 30 HE21 0.06 -0.07 -0.02 -0.04 6.97 6.89 1ckvA3 GLN 30 HE22 0.05 0.05 -0.02 -0.04 7.69 7.73 1ckvA3 VAL 31 H 0.03 0.11 0.11 -0.55 8.24 7.95 1ckvA3 VAL 31 HA 0.03 0.12 0.60 -0.75 4.13 4.12 1ckvA3 VAL 31 HB 0.03 0.03 0.05 -0.04 2.12 2.18 1ckvA3 VAL 31 HG13 0.03 -0.02 0.04 -0.04 0.97 0.99 1ckvA3 VAL 31 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 1ckvA3 VAL 32 H 0.04 0.19 0.19 -0.55 8.24 8.11 1ckvA3 VAL 32 HA 0.09 0.17 0.89 -0.75 4.13 4.53 1ckvA3 VAL 32 HB 0.02 0.08 -0.02 -0.04 2.12 2.16 1ckvA3 VAL 32 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 1ckvA3 VAL 32 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 1ckvA3 HIS 33 H 0.14 0.22 0.08 -0.55 8.41 8.30 1ckvA3 HIS 33 HA 0.01 0.16 0.98 -0.75 4.63 5.02 1ckvA3 HIS 33 HB2 0.01 0.02 -0.00 -0.04 3.26 3.25 1ckvA3 HIS 33 HB3 0.01 0.02 -0.06 -0.04 3.20 3.13 1ckvA3 HIS 33 HD2 0.02 0.02 0.09 -0.04 6.97 7.04 1ckvA3 HIS 33 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1ckvA3 GLU 34 H 0.02 0.20 0.09 -0.55 8.60 8.37 1ckvA3 GLU 34 HA -0.02 0.03 0.29 -0.75 4.29 3.83 1ckvA3 GLU 34 HB2 -0.04 0.06 0.17 -0.04 2.09 2.25 1ckvA3 GLU 34 HB3 -0.01 0.00 0.10 -0.04 1.99 2.05 1ckvA3 GLU 34 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 1ckvA3 GLU 34 HG3 0.08 -0.06 -0.33 -0.04 2.34 1.99 1ckvA3 SER 35 H -0.07 0.12 -0.26 -0.55 8.46 7.71 1ckvA3 SER 35 HA -0.10 0.16 0.99 -0.75 4.49 4.79 1ckvA3 SER 35 HB2 -0.06 0.00 0.08 -0.04 3.95 3.93 1ckvA3 SER 35 HB3 -0.08 -0.02 0.04 -0.04 3.93 3.82 1ckvA3 ASP 36 H -0.04 0.19 0.05 -0.55 8.40 8.05 1ckvA3 ASP 36 HA -0.02 0.27 0.90 -0.75 4.63 5.03 1ckvA3 ASP 36 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.70 1ckvA3 ASP 36 HB3 0.00 0.18 0.39 -0.04 2.70 3.23 1ckvA3 THR 37 H -0.02 0.05 -0.08 -0.55 8.28 7.68 1ckvA3 THR 37 HA -0.00 0.04 0.56 -0.75 4.39 4.24 1ckvA3 THR 37 HB -0.02 -0.01 0.01 -0.04 4.32 4.27 1ckvA3 THR 37 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1ckvA3 VAL 38 H 0.01 0.52 0.21 -0.55 8.24 8.43 1ckvA3 VAL 38 HA 0.00 0.20 0.59 -0.75 4.13 4.16 1ckvA3 VAL 38 HB 0.02 -0.09 -0.00 -0.04 2.12 2.00 1ckvA3 VAL 38 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 1ckvA3 VAL 38 HG23 0.03 0.03 -0.33 -0.04 0.95 0.63 1ckvA3 VAL 39 H -0.03 0.36 0.23 -0.55 8.24 8.25 1ckvA3 VAL 39 HA -0.04 0.47 1.04 -0.75 4.13 4.84 1ckvA3 VAL 39 HB -0.11 0.00 0.11 -0.04 2.12 2.09 1ckvA3 VAL 39 HG13 -0.26 -0.08 -0.16 -0.04 0.97 0.43 1ckvA3 VAL 39 HG23 -0.08 -0.02 -0.17 -0.04 0.95 0.64 1ckvA3 LEU 40 H -0.05 0.53 0.19 -0.55 8.37 8.49 1ckvA3 LEU 40 HA -0.06 -0.02 0.74 -0.75 4.35 4.25 1ckvA3 LEU 40 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.61 1ckvA3 LEU 40 HB3 0.07 0.00 -0.05 -0.04 1.64 1.62 1ckvA3 LEU 40 HG 0.01 0.15 -0.16 -0.04 1.64 1.60 1ckvA3 LEU 40 HD13 0.05 0.07 -0.59 -0.04 0.93 0.42 1ckvA3 LEU 40 HD23 0.26 -0.02 -0.19 -0.04 0.89 0.89 1ckvA3 VAL 41 H -0.11 0.21 -0.08 -0.55 8.24 7.71 1ckvA3 VAL 41 HA 0.06 0.36 1.09 -0.75 4.13 4.88 1ckvA3 VAL 41 HB -0.05 -0.05 -0.18 -0.04 2.12 1.80 1ckvA3 VAL 41 HG13 -0.44 0.06 -0.08 -0.04 0.97 0.47 1ckvA3 VAL 41 HG23 -0.24 -0.00 -0.17 -0.04 0.95 0.50 1ckvA3 LEU 42 H 0.23 0.37 0.24 -0.55 8.37 8.67 1ckvA3 LEU 42 HA 0.06 0.10 1.00 -0.75 4.35 4.76 1ckvA3 LEU 42 HB2 0.24 -0.01 0.07 -0.04 1.64 1.91 1ckvA3 LEU 42 HB3 0.19 0.00 0.03 -0.04 1.64 1.83 1ckvA3 LEU 42 HG 0.10 0.10 -0.30 -0.04 1.64 1.49 1ckvA3 LEU 42 HD13 0.32 -0.01 -0.05 -0.04 0.93 1.14 1ckvA3 LEU 42 HD23 0.03 -0.01 0.10 -0.04 0.89 0.97 1ckvA3 LYS 43 H 0.08 0.10 0.19 -0.55 8.42 8.24 1ckvA3 LYS 43 HA 0.25 0.05 0.44 -0.75 4.32 4.32 1ckvA3 LYS 43 HB2 0.15 0.11 -0.03 -0.04 1.87 2.06 1ckvA3 LYS 43 HB3 0.04 0.06 0.14 -0.04 1.79 1.99 1ckvA3 LYS 43 HG2 0.12 -0.14 0.19 -0.04 1.46 1.59 1ckvA3 LYS 43 HG3 0.09 0.05 0.04 -0.04 1.46 1.60 1ckvA3 LYS 43 HD2 0.01 -0.10 0.19 -0.04 1.69 1.74 1ckvA3 LYS 43 HD3 0.04 0.02 0.11 -0.04 1.68 1.80 1ckvA3 LYS 43 HE2 0.04 0.02 0.03 -0.04 2.99 3.05 1ckvA3 LYS 43 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 1ckvA3 LYS 44 H 0.40 0.35 0.45 -0.55 8.42 9.08 1ckvA3 LYS 44 HA 0.64 -0.06 0.47 -0.75 4.32 4.62 1ckvA3 LYS 44 HB2 0.07 0.04 -0.11 -0.04 1.87 1.83 1ckvA3 LYS 44 HB3 0.09 0.05 0.23 -0.04 1.79 2.13 1ckvA3 LYS 44 HG2 -0.14 0.06 -0.09 -0.04 1.46 1.25 1ckvA3 LYS 44 HG3 0.24 -0.02 -0.08 -0.04 1.46 1.55 1ckvA3 LYS 44 HD2 -2.36 -0.00 -0.14 -0.04 1.69 -0.85 1ckvA3 LYS 44 HD3 -0.61 -0.19 -0.28 -0.04 1.68 0.55 1ckvA3 LYS 44 HE2 -0.67 0.05 -0.15 -0.04 2.99 2.18 1ckvA3 LYS 44 HE3 -0.67 -0.06 -0.31 -0.04 2.99 1.91 1ckvA3 SER 45 H 0.35 0.16 0.53 -0.55 8.46 8.95 1ckvA3 SER 45 HA 0.16 0.32 0.95 -0.75 4.49 5.16 1ckvA3 SER 45 HB2 0.15 -0.14 0.13 -0.04 3.95 4.04 1ckvA3 SER 45 HB3 0.11 0.01 0.15 -0.04 3.93 4.15 1ckvA3 ASP 46 H 0.11 0.27 0.15 -0.55 8.40 8.38 1ckvA3 ASP 46 HA 0.12 0.09 0.39 -0.75 4.63 4.48 1ckvA3 ASP 46 HB2 0.07 0.02 0.15 -0.04 2.71 2.90 1ckvA3 ASP 46 HB3 0.06 0.06 0.17 -0.04 2.70 2.94 1ckvA3 GLU 47 H 0.12 -0.12 -1.37 -0.55 8.60 6.69 1ckvA3 GLU 47 HA 0.06 0.25 0.74 -0.75 4.29 4.59 1ckvA3 GLU 47 HB2 0.04 0.13 0.01 -0.04 2.09 2.23 1ckvA3 GLU 47 HB3 0.09 -0.05 0.06 -0.04 1.99 2.04 1ckvA3 GLU 47 HG2 0.11 -0.06 -0.11 -0.04 2.34 2.24 1ckvA3 GLU 47 HG3 0.00 -0.03 -0.20 -0.04 2.34 2.07 1ckvA3 ILE 48 H 0.15 0.13 0.11 -0.55 8.25 8.09 1ckvA3 ILE 48 HA 0.49 0.01 0.37 -0.75 4.18 4.30 1ckvA3 ILE 48 HB 0.07 -0.02 0.16 -0.04 1.89 2.07 1ckvA3 ILE 48 HG12 0.26 0.06 -0.10 -0.04 1.49 1.68 1ckvA3 ILE 48 HG13 0.30 0.03 0.01 -0.04 1.21 1.50 1ckvA3 ILE 48 HG23 -1.31 0.00 -0.18 -0.04 0.93 -0.60 1ckvA3 ILE 48 HD13 0.24 0.00 -0.03 -0.04 0.88 1.05 1ckvA3 ASN 49 H 0.02 0.34 -0.11 -0.55 8.53 8.24 1ckvA3 ASN 49 HA -0.47 0.04 0.24 -0.75 4.76 3.82 1ckvA3 ASN 49 HB2 0.11 -0.05 -0.02 -0.04 2.88 2.88 1ckvA3 ASN 49 HB3 0.09 0.07 -0.11 -0.04 2.79 2.80 1ckvA3 ASN 49 HD21 0.41 0.42 0.05 -0.04 7.03 7.87 1ckvA3 ASN 49 HD22 0.56 -0.01 -0.17 -0.04 7.74 8.08 1ckvA3 THR 50 H -0.00 0.17 -0.40 -0.55 8.28 7.49 1ckvA3 THR 50 HA -0.05 0.10 0.40 -0.75 4.39 4.08 1ckvA3 THR 50 HB 0.04 -0.02 0.15 -0.04 4.32 4.44 1ckvA3 THR 50 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 1ckvA3 PHE 51 H 0.15 0.32 0.02 -0.55 8.34 8.28 1ckvA3 PHE 51 HA -0.06 -0.06 0.33 -0.75 4.62 4.07 1ckvA3 PHE 51 HB2 -0.04 -0.20 0.11 -0.04 3.15 2.98 1ckvA3 PHE 51 HB3 -0.05 0.19 0.15 -0.04 3.06 3.31 1ckvA3 PHE 51 HD2 -0.06 0.04 -0.03 -0.04 7.28 7.18 1ckvA3 PHE 51 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1ckvA3 PHE 51 HZ 0.11 0.06 -0.07 -0.04 7.32 7.38 1ckvA3 ILE 52 H -0.99 0.43 -0.15 -0.55 8.25 6.99 1ckvA3 ILE 52 HA -1.06 -0.11 0.25 -0.75 4.18 2.51 1ckvA3 ILE 52 HB -1.00 0.19 0.05 -0.04 1.89 1.09 1ckvA3 ILE 52 HG12 -0.53 -0.05 -0.09 -0.04 1.49 0.78 1ckvA3 ILE 52 HG13 -0.45 0.02 -0.03 -0.04 1.21 0.72 1ckvA3 ILE 52 HG23 -0.86 0.03 -0.19 -0.04 0.93 -0.13 1ckvA3 ILE 52 HD13 -0.69 -0.02 -0.04 -0.04 0.88 0.09 1ckvA3 GLU 53 H -0.36 0.42 -0.40 -0.55 8.60 7.71 1ckvA3 GLU 53 HA -0.16 -0.04 0.43 -0.75 4.29 3.76 1ckvA3 GLU 53 HB2 -0.08 -0.08 0.12 -0.04 2.09 2.01 1ckvA3 GLU 53 HB3 -0.15 0.28 0.30 -0.04 1.99 2.37 1ckvA3 GLU 53 HG2 -0.07 0.03 0.11 -0.04 2.34 2.37 1ckvA3 GLU 53 HG3 -0.05 -0.05 -0.30 -0.04 2.34 1.90 1ckvA3 GLU 54 H -0.11 0.43 -0.03 -0.55 8.60 8.34 1ckvA3 GLU 54 HA -0.04 0.07 0.39 -0.75 4.29 3.96 1ckvA3 GLU 54 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.20 1ckvA3 GLU 54 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 1ckvA3 GLU 54 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1ckvA3 GLU 54 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.30 1ckvA3 ILE 55 H 0.01 0.05 0.09 -0.55 8.25 7.85 1ckvA3 ILE 55 HA 0.02 -0.08 0.38 -0.75 4.18 3.75 1ckvA3 ILE 55 HB 0.16 -0.19 0.12 -0.04 1.89 1.93 1ckvA3 ILE 55 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 1ckvA3 ILE 55 HG13 0.12 -0.07 -0.00 -0.04 1.21 1.21 1ckvA3 ILE 55 HG23 -0.13 -0.06 -0.28 -0.04 0.93 0.42 1ckvA3 ILE 55 HD13 0.07 0.02 -0.24 -0.04 0.88 0.69 1ckvA3 LEU 56 H -0.14 0.28 -0.34 -0.55 8.37 7.63 1ckvA3 LEU 56 HA 0.06 -0.03 0.47 -0.75 4.35 4.09 1ckvA3 LEU 56 HB2 -0.23 0.33 0.25 -0.04 1.64 1.95 1ckvA3 LEU 56 HB3 -0.13 0.01 0.18 -0.04 1.64 1.65 1ckvA3 LEU 56 HG -0.40 0.16 0.08 -0.04 1.64 1.44 1ckvA3 LEU 56 HD13 -0.29 -0.06 -0.06 -0.04 0.93 0.49 1ckvA3 LEU 56 HD23 -0.18 0.02 -0.02 -0.04 0.89 0.66 1ckvA3 LEU 57 H -0.06 0.39 0.19 -0.55 8.37 8.35 1ckvA3 LEU 57 HA 0.03 0.00 0.41 -0.75 4.35 4.04 1ckvA3 LEU 57 HB2 -0.02 0.21 0.20 -0.04 1.64 1.99 1ckvA3 LEU 57 HB3 -0.00 -0.07 0.17 -0.04 1.64 1.70 1ckvA3 LEU 57 HG -0.02 -0.06 0.10 -0.04 1.64 1.63 1ckvA3 LEU 57 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.84 1ckvA3 LEU 57 HD23 -0.08 0.01 0.23 -0.04 0.89 1.02 1ckvA3 THR 58 H 0.01 0.79 -0.52 -0.55 8.28 8.01 1ckvA3 THR 58 HA -0.01 0.04 0.40 -0.75 4.39 4.07 1ckvA3 THR 58 HB -0.02 -0.03 -0.10 -0.04 4.32 4.13 1ckvA3 THR 58 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.02 1ckvA3 ASP 59 H 0.00 0.33 0.06 -0.55 8.40 8.25 1ckvA3 ASP 59 HA -0.07 0.10 0.59 -0.75 4.63 4.50 1ckvA3 ASP 59 HB2 -0.19 0.09 0.17 -0.04 2.71 2.74 1ckvA3 ASP 59 HB3 -0.22 0.06 0.05 -0.04 2.70 2.55 1ckvA3 TYR 60 H 0.15 0.56 0.08 -0.55 8.29 8.53 1ckvA3 TYR 60 HA -0.03 -0.10 0.44 -0.75 4.56 4.12 1ckvA3 TYR 60 HB2 -0.04 0.38 0.08 -0.04 3.06 3.44 1ckvA3 TYR 60 HB3 -0.02 0.12 -0.02 -0.04 2.98 3.02 1ckvA3 TYR 60 HD2 -0.04 0.15 0.16 -0.04 7.15 7.38 1ckvA3 TYR 60 HE2 -0.05 -0.05 -0.00 -0.04 6.85 6.71 1ckvA3 LYS 61 H 0.07 0.18 -0.42 -0.55 8.42 7.70 1ckvA3 LYS 61 HA 0.04 0.12 0.60 -0.75 4.32 4.33 1ckvA3 LYS 61 HB2 0.03 -0.03 0.24 -0.04 1.87 2.07 1ckvA3 LYS 61 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1ckvA3 LYS 61 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1ckvA3 LYS 61 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1ckvA3 LYS 61 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 1ckvA3 LYS 61 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1ckvA3 LYS 61 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 1ckvA3 LYS 61 HE3 0.03 0.03 0.06 -0.04 2.99 3.06 1ckvA3 LYS 62 H 0.00 0.34 -0.13 -0.55 8.42 8.08 1ckvA3 LYS 62 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 1ckvA3 LYS 62 HB2 -0.02 0.40 0.28 -0.04 1.87 2.49 1ckvA3 LYS 62 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.76 1ckvA3 LYS 62 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1ckvA3 LYS 62 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 1ckvA3 LYS 62 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1ckvA3 LYS 62 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1ckvA3 LYS 62 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 1ckvA3 LYS 62 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1ckvA3 ASN 63 H -0.04 0.37 -0.37 -0.55 8.53 7.94 1ckvA3 ASN 63 HA -0.02 -0.00 0.29 -0.75 4.76 4.27 1ckvA3 ASN 63 HB2 -0.04 -0.06 0.02 -0.04 2.88 2.76 1ckvA3 ASN 63 HB3 -0.02 0.10 0.20 -0.04 2.79 3.03 1ckvA3 ASN 63 HD21 -0.03 -0.07 -0.09 -0.04 7.03 6.80 1ckvA3 ASN 63 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 1ckvA3 VAL 64 H -0.03 0.14 0.00 -0.55 8.24 7.80 1ckvA3 VAL 64 HA -0.10 0.01 0.45 -0.75 4.13 3.74 1ckvA3 VAL 64 HB -0.24 0.29 -0.35 -0.04 2.12 1.78 1ckvA3 VAL 64 HG13 -0.61 -0.03 -0.14 -0.04 0.97 0.15 1ckvA3 VAL 64 HG23 -0.27 -0.03 0.12 -0.04 0.95 0.73 1ckvA3 ASN 65 H 0.04 0.53 0.24 -0.55 8.53 8.80 1ckvA3 ASN 65 HA 0.05 0.09 0.51 -0.75 4.76 4.65 1ckvA3 ASN 65 HB2 0.23 -0.05 -0.25 -0.04 2.88 2.77 1ckvA3 ASN 65 HB3 0.15 -0.25 0.02 -0.04 2.79 2.67 1ckvA3 ASN 65 HD21 0.13 -0.02 0.12 -0.04 7.03 7.22 1ckvA3 ASN 65 HD22 0.06 -0.03 0.14 -0.04 7.74 7.86 1ckvA3 PRO 66 HA 0.04 0.20 0.51 -0.51 4.44 4.69 1ckvA3 PRO 66 HB2 0.02 0.02 0.13 -0.04 2.28 2.41 1ckvA3 PRO 66 HB3 0.02 0.05 0.12 -0.04 2.02 2.18 1ckvA3 PRO 66 HG2 0.03 0.00 0.00 -0.04 2.03 2.02 1ckvA3 PRO 66 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1ckvA3 PRO 66 HD2 0.04 0.06 0.23 -0.04 3.68 3.98 1ckvA3 PRO 66 HD3 0.03 0.14 0.18 -0.04 3.65 3.97 1ckvA3 THR 67 H 0.06 -0.01 -0.50 -0.55 8.28 7.27 1ckvA3 THR 67 HA 0.01 0.20 0.72 -0.75 4.39 4.56 1ckvA3 THR 67 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1ckvA3 THR 67 HG23 0.06 0.07 0.15 -0.04 1.22 1.46 1ckvA3 VAL 68 H -0.04 -0.04 0.18 -0.55 8.24 7.80 1ckvA3 VAL 68 HA -0.17 0.03 0.22 -0.75 4.13 3.46 1ckvA3 VAL 68 HB -0.58 -0.05 0.01 -0.04 2.12 1.46 1ckvA3 VAL 68 HG13 -0.29 0.11 -0.25 -0.04 0.97 0.50 1ckvA3 VAL 68 HG23 -0.88 -0.02 -0.00 -0.04 0.95 0.01 1ckvA3 ASN 69 H -0.03 0.03 -0.40 -0.55 8.53 7.58 1ckvA3 ASN 69 HA -0.02 0.10 0.73 -0.75 4.76 4.81 1ckvA3 ASN 69 HB2 0.03 -0.07 -0.01 -0.04 2.88 2.79 1ckvA3 ASN 69 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 1ckvA3 ASN 69 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1ckvA3 ASN 69 HD22 0.01 -0.06 0.06 -0.04 7.74 7.71 1ckvA3 VAL 70 H 0.03 0.15 0.20 -0.55 8.24 8.08 1ckvA3 VAL 70 HA 0.13 0.17 0.86 -0.75 4.13 4.54 1ckvA3 VAL 70 HB 0.03 0.05 0.02 -0.04 2.12 2.18 1ckvA3 VAL 70 HG13 0.31 -0.02 -0.18 -0.04 0.97 1.04 1ckvA3 VAL 70 HG23 0.26 -0.04 -0.19 -0.04 0.95 0.93 1ckvA3 GLU 71 H 0.27 0.58 0.21 -0.55 8.60 9.11 1ckvA3 GLU 71 HA 0.08 0.12 0.80 -0.75 4.29 4.54 1ckvA3 GLU 71 HB2 0.19 0.07 0.04 -0.04 2.09 2.34 1ckvA3 GLU 71 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.91 1ckvA3 GLU 71 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 1ckvA3 GLU 71 HG3 0.06 0.14 0.05 -0.04 2.34 2.55 1ckvA3 ASP 72 H -0.06 0.21 0.10 -0.55 8.40 8.10 1ckvA3 ASP 72 HA -0.20 -0.03 0.65 -0.75 4.63 4.30 1ckvA3 ASP 72 HB2 -0.49 0.08 -0.06 -0.04 2.71 2.20 1ckvA3 ASP 72 HB3 -0.72 -0.05 0.02 -0.04 2.70 1.91 1ckvA3 ARG 73 H -0.26 0.28 0.17 -0.55 8.46 8.10 1ckvA3 ARG 73 HA -0.39 0.26 0.88 -0.75 4.34 4.33 1ckvA3 ARG 73 HB2 -1.00 -0.05 0.21 -0.04 1.90 1.02 1ckvA3 ARG 73 HB3 -0.81 0.00 0.16 -0.04 1.80 1.12 1ckvA3 ARG 73 HG2 -0.82 0.10 -0.19 -0.04 1.67 0.71 1ckvA3 ARG 73 HG3 -2.77 -0.02 -0.03 -0.04 1.67 -1.19 1ckvA3 ARG 73 HD2 -0.53 0.02 -0.02 -0.04 3.22 2.65 1ckvA3 ARG 73 HD3 -0.37 0.05 -0.27 -0.04 3.22 2.59 1ckvA3 ALA 74 H -0.42 0.09 0.13 -0.55 8.40 7.65 1ckvA3 ALA 74 HA -0.24 0.15 0.44 -0.75 4.34 3.94 1ckvA3 ALA 74 HB3 -0.25 0.02 0.14 -0.04 1.41 1.28 1ckvA3 GLY 75 H -0.79 0.05 0.10 -0.55 8.43 7.24 1ckvA3 GLY 75 HA2 -0.24 0.30 0.83 -0.51 4.01 4.40 1ckvA3 GLY 75 HA3 -0.35 0.04 0.34 -0.51 4.01 3.53 1ckvA3 TYR 76 H -0.32 0.11 0.00 -0.55 8.29 7.53 1ckvA3 TYR 76 HA 0.14 0.03 0.88 -0.75 4.56 4.85 1ckvA3 TYR 76 HB2 0.31 0.06 -0.22 -0.04 3.06 3.17 1ckvA3 TYR 76 HB3 0.21 0.08 -0.16 -0.04 2.98 3.06 1ckvA3 TYR 76 HD2 0.25 0.09 -0.17 -0.04 7.15 7.27 1ckvA3 TYR 76 HE2 0.13 0.07 -0.05 -0.04 6.85 6.96 1ckvA3 TRP 77 H 0.61 0.37 0.19 -0.55 7.97 8.60 1ckvA3 TRP 77 HA 0.19 0.06 0.50 -0.75 4.62 4.61 1ckvA3 TRP 77 HB2 0.14 -0.03 0.14 -0.04 3.23 3.44 1ckvA3 TRP 77 HB3 0.10 0.05 -0.12 -0.04 3.23 3.22 1ckvA3 TRP 77 HD1 0.15 0.06 -0.01 -0.04 7.22 7.37 1ckvA3 TRP 77 HE1 0.08 -0.02 -0.03 -0.04 10.20 10.19 1ckvA3 TRP 77 HE3 0.03 -0.02 -0.18 -0.04 7.59 7.38 1ckvA3 TRP 77 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.35 1ckvA3 TRP 77 HZ3 -0.00 0.05 -0.10 -0.04 7.13 7.04 1ckvA3 TRP 77 HH2 0.00 0.05 -0.05 -0.04 7.19 7.15 1ckvA3 TRP 78 H 0.46 0.59 0.23 -0.55 7.97 8.71 1ckvA3 TRP 78 HA 0.14 0.06 0.80 -0.75 4.62 4.86 1ckvA3 TRP 78 HB2 0.05 0.48 0.31 -0.04 3.23 4.04 1ckvA3 TRP 78 HB3 0.06 -0.02 -0.00 -0.04 3.23 3.22 1ckvA3 TRP 78 HD1 0.14 -0.00 -0.49 -0.04 7.22 6.82 1ckvA3 TRP 78 HE1 0.20 -0.07 -0.07 -0.04 10.20 10.22 1ckvA3 TRP 78 HE3 0.03 0.03 -0.08 -0.04 7.59 7.53 1ckvA3 TRP 78 HZ2 0.08 -0.01 -0.03 -0.04 7.44 7.44 1ckvA3 TRP 78 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.08 1ckvA3 TRP 78 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1ckvA3 ILE 79 H 0.09 0.33 0.12 -0.55 8.25 8.25 1ckvA3 ILE 79 HA 0.11 0.15 0.80 -0.75 4.18 4.49 1ckvA3 ILE 79 HB 0.04 -0.01 0.25 -0.04 1.89 2.14 1ckvA3 ILE 79 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.49 1ckvA3 ILE 79 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 1ckvA3 ILE 79 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.62 1ckvA3 ILE 79 HD13 0.24 0.02 -0.34 -0.04 0.88 0.76 1ckvA3 LYS 80 H 0.05 0.68 0.23 -0.55 8.42 8.83 1ckvA3 LYS 80 HA 0.01 0.23 0.91 -0.75 4.32 4.72 1ckvA3 LYS 80 HB2 0.07 -0.02 -0.11 -0.04 1.87 1.77 1ckvA3 LYS 80 HB3 0.10 0.06 -0.06 -0.04 1.79 1.85 1ckvA3 LYS 80 HG2 0.04 -0.03 -0.28 -0.04 1.46 1.15 1ckvA3 LYS 80 HG3 0.03 -0.03 -0.27 -0.04 1.46 1.15 1ckvA3 LYS 80 HD2 0.08 -0.02 -0.11 -0.04 1.69 1.60 1ckvA3 LYS 80 HD3 0.08 0.03 -0.11 -0.04 1.68 1.64 1ckvA3 LYS 80 HE2 0.04 0.02 -0.10 -0.04 2.99 2.91 1ckvA3 LYS 80 HE3 0.03 -0.04 -0.16 -0.04 2.99 2.78 1ckvA3 ALA 81 H 0.00 0.39 0.16 -0.55 8.40 8.41 1ckvA3 ALA 81 HA -0.01 0.04 0.83 -0.75 4.34 4.45 1ckvA3 ALA 81 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 1ckvA3 ASN 82 H 0.02 0.12 0.20 -0.55 8.53 8.32 1ckvA3 ASN 82 HA 0.01 0.13 0.96 -0.75 4.76 5.11 1ckvA3 ASN 82 HB2 0.02 0.06 0.01 -0.04 2.88 2.92 1ckvA3 ASN 82 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 1ckvA3 ASN 82 HD21 0.03 0.04 0.25 -0.04 7.03 7.31 1ckvA3 ASN 82 HD22 0.03 0.01 0.13 -0.04 7.74 7.87 1ckvA3 GLY 83 H 0.02 0.20 0.09 -0.55 8.43 8.19 1ckvA3 GLY 83 HA2 0.02 0.01 0.41 -0.51 4.01 3.95 1ckvA3 GLY 83 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1ckvA3 LYS 84 H 0.05 0.48 -0.15 -0.55 8.42 8.24 1ckvA3 LYS 84 HA 0.05 0.01 0.38 -0.75 4.32 4.01 1ckvA3 LYS 84 HB2 0.06 0.03 0.10 -0.04 1.87 2.01 1ckvA3 LYS 84 HB3 0.05 0.18 0.06 -0.04 1.79 2.04 1ckvA3 LYS 84 HG2 0.05 0.03 -0.30 -0.04 1.46 1.20 1ckvA3 LYS 84 HG3 0.05 0.00 -0.13 -0.04 1.46 1.34 1ckvA3 LYS 84 HD2 0.04 0.00 -0.43 -0.04 1.69 1.26 1ckvA3 LYS 84 HD3 0.04 0.02 0.00 -0.04 1.68 1.71 1ckvA3 LYS 84 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1ckvA3 LYS 84 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 1ckvA3 ILE 85 H 0.07 0.63 0.28 -0.55 8.25 8.68 1ckvA3 ILE 85 HA 0.20 0.17 0.74 -0.75 4.18 4.54 1ckvA3 ILE 85 HB 0.11 0.03 0.02 -0.04 1.89 2.01 1ckvA3 ILE 85 HG12 0.14 -0.03 -0.74 -0.04 1.49 0.82 1ckvA3 ILE 85 HG13 0.05 0.01 -0.19 -0.04 1.21 1.04 1ckvA3 ILE 85 HG23 0.03 0.01 -0.34 -0.04 0.93 0.60 1ckvA3 ILE 85 HD13 0.07 0.01 -0.23 -0.04 0.88 0.69 1ckvA3 GLU 86 H 0.23 0.27 0.10 -0.55 8.60 8.65 1ckvA3 GLU 86 HA -0.04 -0.11 1.03 -0.75 4.29 4.42 1ckvA3 GLU 86 HB2 -0.16 0.07 -0.15 -0.04 2.09 1.81 1ckvA3 GLU 86 HB3 -0.06 0.02 -0.22 -0.04 1.99 1.69 1ckvA3 GLU 86 HG2 -0.14 -0.03 0.08 -0.04 2.34 2.21 1ckvA3 GLU 86 HG3 -0.18 -0.01 -0.18 -0.04 2.34 1.94 1ckvA3 VAL 87 H -0.25 0.27 0.24 -0.55 8.24 7.94 1ckvA3 VAL 87 HA -0.20 0.09 0.76 -0.75 4.13 4.03 1ckvA3 VAL 87 HB -1.17 -0.02 0.06 -0.04 2.12 0.95 1ckvA3 VAL 87 HG13 -0.29 -0.04 -0.03 -0.04 0.97 0.57 1ckvA3 VAL 87 HG23 0.06 0.00 -0.15 -0.04 0.95 0.82 1ckvA3 ASP 88 H -0.29 0.15 0.19 -0.55 8.40 7.90 1ckvA3 ASP 88 HA -0.38 0.09 0.55 -0.75 4.63 4.13 1ckvA3 ASP 88 HB2 -0.15 -0.14 0.07 -0.04 2.71 2.45 1ckvA3 ASP 88 HB3 -0.15 0.09 0.02 -0.04 2.70 2.62 1ckvA3 CYS 89 H -0.16 0.33 -0.09 -0.55 8.50 8.03 1ckvA3 CYS 89 HA 0.10 0.06 0.88 -0.75 4.58 4.86 1ckvA3 CYS 89 HB2 0.40 -0.06 0.01 -0.04 2.97 3.28 1ckvA3 CYS 89 HB3 0.08 0.06 0.15 -0.04 2.97 3.22 1ckvA3 ASP 90 H 0.01 -0.01 -0.03 -0.55 8.40 7.82 1ckvA3 ASP 90 HA 0.02 0.08 0.24 -0.75 4.63 4.21 1ckvA3 ASP 90 HB2 -0.02 -0.01 -0.49 -0.04 2.71 2.15 1ckvA3 ASP 90 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.57 1ckvA3 GLU 91 H -0.03 0.13 -0.07 -0.55 8.60 8.09 1ckvA3 GLU 91 HA -0.00 0.24 0.50 -0.75 4.29 4.28 1ckvA3 GLU 91 HB2 0.03 -0.13 0.20 -0.04 2.09 2.15 1ckvA3 GLU 91 HB3 0.01 0.09 0.08 -0.04 1.99 2.12 1ckvA3 GLU 91 HG2 -0.05 -0.08 -0.01 -0.04 2.34 2.17 1ckvA3 GLU 91 HG3 -0.03 0.09 0.04 -0.04 2.34 2.40 1ckvA3 ILE 92 H 0.04 0.17 0.09 -0.55 8.25 8.01 1ckvA3 ILE 92 HA 0.09 0.11 0.43 -0.75 4.18 4.06 1ckvA3 ILE 92 HB 0.13 0.03 0.09 -0.04 1.89 2.10 1ckvA3 ILE 92 HG12 -0.24 0.03 -0.40 -0.04 1.49 0.83 1ckvA3 ILE 92 HG13 -0.56 0.02 -0.03 -0.04 1.21 0.61 1ckvA3 ILE 92 HG23 -0.04 -0.02 0.04 -0.04 0.93 0.87 1ckvA3 ILE 92 HD13 -0.90 0.02 -0.10 -0.04 0.88 -0.15 1ckvA3 SER 93 H 0.00 -0.02 -0.25 -0.55 8.46 7.64 1ckvA3 SER 93 HA -0.06 0.15 0.07 -0.75 4.49 3.90 1ckvA3 SER 93 HB2 0.13 0.13 -0.21 -0.04 3.95 3.95 1ckvA3 SER 93 HB3 0.09 -0.08 -0.13 -0.04 3.93 3.77 1ckvA3 GLU 94 H -0.02 0.13 -0.88 -0.55 8.60 7.28 1ckvA3 GLU 94 HA -0.04 -0.06 0.42 -0.75 4.29 3.84 1ckvA3 GLU 94 HB2 -0.01 0.25 0.30 -0.04 2.09 2.59 1ckvA3 GLU 94 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1ckvA3 GLU 94 HG2 -0.01 -0.17 0.10 -0.04 2.34 2.22 1ckvA3 GLU 94 HG3 -0.01 0.03 0.10 -0.04 2.34 2.43 1ckvA3 LEU 95 H -0.04 0.34 -0.07 -0.55 8.37 8.06 1ckvA3 LEU 95 HA -0.05 0.16 0.72 -0.75 4.35 4.42 1ckvA3 LEU 95 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 1ckvA3 LEU 95 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 1ckvA3 LEU 95 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 1ckvA3 LEU 95 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1ckvA3 LEU 95 HD23 -0.01 0.01 0.10 -0.04 0.89 0.94 1ckvA3 LEU 96 H -0.12 0.56 -0.13 -0.55 8.37 8.14 1ckvA3 LEU 96 HA -0.12 0.15 0.74 -0.75 4.35 4.37 1ckvA3 LEU 96 HB2 -0.13 0.09 -0.10 -0.04 1.64 1.46 1ckvA3 LEU 96 HB3 -0.16 -0.03 -0.07 -0.04 1.64 1.34 1ckvA3 LEU 96 HG -0.13 -0.10 -0.08 -0.04 1.64 1.29 1ckvA3 LEU 96 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1ckvA3 LEU 96 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1ckvA3 GLY 97 H -0.27 0.06 -0.65 -0.55 8.43 7.02 1ckvA3 GLY 97 HA2 -0.39 -0.02 0.25 -0.51 4.01 3.35 1ckvA3 GLY 97 HA3 -1.39 0.12 0.90 -0.51 4.01 3.14 1ckvA3 ARG 98 H -0.16 0.14 0.16 -0.55 8.46 8.04 1ckvA3 ARG 98 HA -0.05 -0.10 0.20 -0.75 4.34 3.64 1ckvA3 ARG 98 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 1ckvA3 ARG 98 HB3 -0.05 0.18 0.27 -0.04 1.80 2.16 1ckvA3 ARG 98 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1ckvA3 ARG 98 HG3 -0.01 0.01 -0.24 -0.04 1.67 1.38 1ckvA3 ARG 98 HD2 0.02 0.03 -0.27 -0.04 3.22 2.95 1ckvA3 ARG 98 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ckvA3 GLN 99 H 0.03 0.06 0.12 -0.55 8.47 8.13 1ckvA3 GLN 99 HA 0.06 -0.01 0.34 -0.75 4.36 4.00 1ckvA3 GLN 99 HB2 0.05 0.03 -0.53 -0.04 2.15 1.66 1ckvA3 GLN 99 HB3 0.08 0.03 0.20 -0.04 2.02 2.30 1ckvA3 GLN 99 HG2 0.04 0.01 0.09 -0.04 2.40 2.49 1ckvA3 GLN 99 HG3 0.03 -0.06 0.02 -0.04 2.39 2.34 1ckvA3 GLN 99 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1ckvA3 GLN 99 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1ckvA3 PHE 100 H 0.19 -0.11 -0.48 -0.55 8.34 7.40 1ckvA3 PHE 100 HA -0.00 0.14 0.43 -0.75 4.62 4.43 1ckvA3 PHE 100 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.10 1ckvA3 PHE 100 HB3 -0.01 -0.16 0.02 -0.04 3.06 2.87 1ckvA3 PHE 100 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.08 1ckvA3 PHE 100 HE2 -0.01 -0.06 0.01 -0.04 7.38 7.28 1ckvA3 PHE 100 HZ -0.00 -0.05 0.05 -0.04 7.32 7.27 1ckvA3 ASN 101 H -0.09 0.19 0.13 -0.55 8.53 8.20 1ckvA3 ASN 101 HA 0.02 0.18 0.87 -0.75 4.76 5.06 1ckvA3 ASN 101 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 1ckvA3 ASN 101 HB3 -0.05 0.09 -0.10 -0.04 2.79 2.69 1ckvA3 ASN 101 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.91 1ckvA3 ASN 101 HD22 -0.10 -0.03 -0.08 -0.04 7.74 7.49 1ckvA3 VAL 102 H -0.01 0.19 0.10 -0.55 8.24 7.96 1ckvA3 VAL 102 HA -0.17 -0.04 0.39 -0.75 4.13 3.56 1ckvA3 VAL 102 HB -0.02 0.07 0.09 -0.04 2.12 2.22 1ckvA3 VAL 102 HG13 -0.12 0.04 -0.09 -0.04 0.97 0.76 1ckvA3 VAL 102 HG23 -0.39 -0.03 0.02 -0.04 0.95 0.51 1ckvA3 TYR 103 H -0.65 0.09 0.10 -0.55 8.29 7.28 1ckvA3 TYR 103 HA -0.16 0.03 0.22 -0.75 4.56 3.89 1ckvA3 TYR 103 HB2 -0.08 0.26 -0.31 -0.04 3.06 2.88 1ckvA3 TYR 103 HB3 -0.07 0.06 0.10 -0.04 2.98 3.03 1ckvA3 TYR 103 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.00 1ckvA3 TYR 103 HE2 0.04 0.14 -0.05 -0.04 6.85 6.94 1ckvA3 ASP 104 H -0.09 0.07 -0.46 -0.55 8.40 7.36 1ckvA3 ASP 104 HA -0.03 0.19 0.52 -0.75 4.63 4.57 1ckvA3 ASP 104 HB2 -0.06 0.36 0.07 -0.04 2.71 3.04 1ckvA3 ASP 104 HB3 0.07 -0.10 -0.02 -0.04 2.70 2.60 1ckvA3 PHE 105 H 0.11 0.01 -0.13 -0.55 8.34 7.77 1ckvA3 PHE 105 HA -0.07 0.17 0.49 -0.75 4.62 4.46 1ckvA3 PHE 105 HB2 -0.09 0.03 0.04 -0.04 3.15 3.09 1ckvA3 PHE 105 HB3 -0.10 -0.08 0.01 -0.04 3.06 2.86 1ckvA3 PHE 105 HD2 -0.14 -0.11 -0.15 -0.04 7.28 6.84 1ckvA3 PHE 105 HE2 0.09 0.02 -0.18 -0.04 7.38 7.27 1ckvA3 PHE 105 HZ 0.25 0.05 -0.22 -0.04 7.32 7.36 1ckvA3 LEU 106 H -0.01 0.11 -0.90 -0.55 8.37 7.03 1ckvA3 LEU 106 HA -0.32 0.14 0.56 -0.75 4.35 3.98 1ckvA3 LEU 106 HB2 -0.79 -0.10 -0.35 -0.04 1.64 0.36 1ckvA3 LEU 106 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.60 1ckvA3 LEU 106 HG -0.25 0.02 0.05 -0.04 1.64 1.41 1ckvA3 LEU 106 HD13 -0.30 0.03 -0.09 -0.04 0.93 0.53 1ckvA3 LEU 106 HD23 -0.03 0.01 0.08 -0.04 0.89 0.92 1ckvA3 VAL 107 H -0.07 0.12 -0.16 -0.55 8.24 7.58 1ckvA3 VAL 107 HA -0.08 0.17 0.70 -0.75 4.13 4.16 1ckvA3 VAL 107 HB -0.04 0.24 0.19 -0.04 2.12 2.47 1ckvA3 VAL 107 HG13 -0.04 -0.08 0.06 -0.04 0.97 0.87 1ckvA3 VAL 107 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 1ckvA3 ASP 108 H -0.06 -0.09 -0.06 -0.55 8.40 7.64 1ckvA3 ASP 108 HA -0.05 0.15 0.28 -0.75 4.63 4.26 1ckvA3 ASP 108 HB2 -0.04 0.11 -0.38 -0.04 2.71 2.36 1ckvA3 ASP 108 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1ckvA3 VAL 109 H -0.08 -0.02 -0.07 -0.55 8.24 7.52 1ckvA3 VAL 109 HA -0.03 0.07 0.45 -0.75 4.13 3.86 1ckvA3 VAL 109 HB -0.06 -0.08 0.19 -0.04 2.12 2.13 1ckvA3 VAL 109 HG13 -0.07 0.03 -0.05 -0.04 0.97 0.83 1ckvA3 VAL 109 HG23 -0.16 0.10 -0.09 -0.04 0.95 0.76 1ckvA3 SER 110 H -0.04 -0.01 0.22 -0.55 8.46 8.08 1ckvA3 SER 110 HA -0.07 0.09 0.38 -0.75 4.49 4.14 1ckvA3 SER 110 HB2 -0.11 -0.08 0.16 -0.04 3.95 3.88 1ckvA3 SER 110 HB3 -0.23 0.03 -0.07 -0.04 3.93 3.62 1ckvA3 SER 111 H -0.08 0.29 -0.04 -0.55 8.46 8.08 1ckvA3 SER 111 HA -0.08 0.14 0.31 -0.75 4.49 4.10 1ckvA3 SER 111 HB2 -0.15 -0.10 -0.04 -0.04 3.95 3.61 1ckvA3 SER 111 HB3 -0.08 0.13 0.17 -0.04 3.93 4.10 1ckvA3 THR 112 H -0.11 0.19 -0.02 -0.55 8.28 7.79 1ckvA3 THR 112 HA -0.11 -0.18 0.47 -0.75 4.39 3.81 1ckvA3 THR 112 HB -0.14 0.14 0.24 -0.04 4.32 4.51 1ckvA3 THR 112 HG23 -0.18 -0.02 -0.20 -0.04 1.22 0.79 1ckvA3 ILE 113 H -0.11 0.07 0.01 -0.55 8.25 7.66 1ckvA3 ILE 113 HA -0.07 0.03 0.71 -0.75 4.18 4.10 1ckvA3 ILE 113 HB -0.10 -0.07 0.23 -0.04 1.89 1.90 1ckvA3 ILE 113 HG12 -0.15 -0.10 -0.01 -0.04 1.49 1.18 1ckvA3 ILE 113 HG13 -0.12 0.03 0.02 -0.04 1.21 1.09 1ckvA3 ILE 113 HG23 -0.05 0.00 -0.05 -0.04 0.93 0.79 1ckvA3 ILE 113 HD13 -0.11 0.00 -0.01 -0.04 0.88 0.73 1ckvA3 GLY 114 H -0.02 0.11 0.19 -0.55 8.43 8.17 1ckvA3 GLY 114 HA2 0.02 -0.01 0.52 -0.51 4.01 4.03 1ckvA3 GLY 114 HA3 0.03 0.12 0.60 -0.51 4.01 4.25 1ckvA3 ARG 115 H 0.06 0.45 0.26 -0.55 8.46 8.68 1ckvA3 ARG 115 HA 0.07 0.08 0.64 -0.75 4.34 4.38 1ckvA3 ARG 115 HB2 0.09 -0.03 0.15 -0.04 1.90 2.07 1ckvA3 ARG 115 HB3 0.15 -0.00 0.00 -0.04 1.80 1.91 1ckvA3 ARG 115 HG2 0.06 0.04 0.05 -0.04 1.67 1.77 1ckvA3 ARG 115 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 1ckvA3 ARG 115 HD2 0.11 0.00 -0.05 -0.04 3.22 3.24 1ckvA3 ARG 115 HD3 0.06 0.03 -0.00 -0.04 3.22 3.27 1ckvA3 ALA 116 H 0.13 0.21 0.25 -0.55 8.40 8.44 1ckvA3 ALA 116 HA 0.14 0.35 1.03 -0.75 4.34 5.10 1ckvA3 ALA 116 HB3 0.27 0.00 -0.05 -0.04 1.41 1.59 1ckvA3 TYR 117 H -0.12 0.64 0.28 -0.55 8.29 8.54 1ckvA3 TYR 117 HA 0.24 0.13 0.93 -0.75 4.56 5.11 1ckvA3 TYR 117 HB2 0.10 0.05 0.04 -0.04 3.06 3.21 1ckvA3 TYR 117 HB3 0.11 0.01 -0.14 -0.04 2.98 2.91 1ckvA3 TYR 117 HD2 0.05 0.05 -0.22 -0.04 7.15 6.99 1ckvA3 TYR 117 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 1ckvA3 THR 118 H -0.06 0.18 0.12 -0.55 8.28 7.97 1ckvA3 THR 118 HA -0.08 0.07 0.73 -0.75 4.39 4.35 1ckvA3 THR 118 HB -0.87 -0.06 -0.02 -0.04 4.32 3.32 1ckvA3 THR 118 HG23 -0.23 0.02 -0.08 -0.04 1.22 0.89 1ckvA3 LEU 119 H 0.01 0.16 -0.11 -0.55 8.37 7.88 1ckvA3 LEU 119 HA 0.06 0.08 0.59 -0.75 4.35 4.32 1ckvA3 LEU 119 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 1ckvA3 LEU 119 HB3 0.20 0.08 -0.29 -0.04 1.64 1.59 1ckvA3 LEU 119 HG 0.04 0.11 0.14 -0.04 1.64 1.89 1ckvA3 LEU 119 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 1ckvA3 LEU 119 HD23 0.21 0.01 -0.04 -0.04 0.89 1.03 1ckvA3 GLY 120 H 0.03 0.17 0.05 -0.55 8.43 8.13 1ckvA3 GLY 120 HA2 0.01 0.06 0.36 -0.51 4.01 3.94 1ckvA3 GLY 120 HA3 0.01 0.06 0.42 -0.51 4.01 4.00 1ckvA3 ASN 121 H -0.01 0.26 0.20 -0.55 8.53 8.43 1ckvA3 ASN 121 HA 0.01 0.07 0.88 -0.75 4.76 4.96 1ckvA3 ASN 121 HB2 -0.00 0.03 -0.05 -0.04 2.88 2.82 1ckvA3 ASN 121 HB3 -0.02 0.01 0.23 -0.04 2.79 2.98 1ckvA3 ASN 121 HD21 -0.05 -0.05 0.04 -0.04 7.03 6.93 1ckvA3 ASN 121 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 1ckvA3 LYS 122 H 0.01 0.09 -0.15 -0.55 8.42 7.81 1ckvA3 LYS 122 HA -0.27 -0.25 0.50 -0.75 4.32 3.54 1ckvA3 LYS 122 HB2 -0.08 0.07 -0.24 -0.04 1.87 1.58 1ckvA3 LYS 122 HB3 -0.15 0.03 -0.01 -0.04 1.79 1.62 1ckvA3 LYS 122 HG2 -0.18 -0.01 0.00 -0.04 1.46 1.23 1ckvA3 LYS 122 HG3 -0.16 -0.29 0.24 -0.04 1.46 1.22 1ckvA3 LYS 122 HD2 -0.09 -0.07 0.12 -0.04 1.69 1.61 1ckvA3 LYS 122 HD3 -0.07 0.05 0.13 -0.04 1.68 1.75 1ckvA3 LYS 122 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1ckvA3 LYS 122 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.80 1ckvA3 PHE 123 H -0.70 0.18 0.20 -0.55 8.34 7.47 1ckvA3 PHE 123 HA -0.26 0.20 0.87 -0.75 4.62 4.68 1ckvA3 PHE 123 HB2 -0.20 0.08 -0.19 -0.04 3.15 2.80 1ckvA3 PHE 123 HB3 -0.30 -0.13 -0.03 -0.04 3.06 2.57 1ckvA3 PHE 123 HD2 -0.34 -0.01 -0.08 -0.04 7.28 6.80 1ckvA3 PHE 123 HE2 -1.61 -0.03 -0.12 -0.04 7.38 5.58 1ckvA3 PHE 123 HZ -0.51 -0.04 -0.09 -0.04 7.32 6.63 1ckvA3 THR 124 H -0.45 0.50 0.31 -0.55 8.28 8.09 1ckvA3 THR 124 HA -0.16 -0.05 1.07 -0.75 4.39 4.49 1ckvA3 THR 124 HB -0.14 0.04 -0.03 -0.04 4.32 4.15 1ckvA3 THR 124 HG23 -0.21 0.02 -0.15 -0.04 1.22 0.84 1ckvA3 ILE 125 H 0.02 0.56 0.47 -0.55 8.25 8.74 1ckvA3 ILE 125 HA 0.08 0.38 1.06 -0.75 4.18 4.95 1ckvA3 ILE 125 HB 0.13 -0.01 -0.14 -0.04 1.89 1.83 1ckvA3 ILE 125 HG12 0.52 0.02 -0.22 -0.04 1.49 1.77 1ckvA3 ILE 125 HG13 0.34 -0.11 -0.41 -0.04 1.21 0.98 1ckvA3 ILE 125 HG23 0.14 -0.03 -0.49 -0.04 0.93 0.51 1ckvA3 ILE 125 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.79 1ckvA3 THR 126 H 0.11 0.82 0.30 -0.55 8.28 8.95 1ckvA3 THR 126 HA 0.07 0.10 0.88 -0.75 4.39 4.68 1ckvA3 THR 126 HB 0.16 0.05 0.07 -0.04 4.32 4.56 1ckvA3 THR 126 HG23 0.11 0.03 0.01 -0.04 1.22 1.33 1ckvA3 SER 127 H 0.05 0.22 0.23 -0.55 8.46 8.41 1ckvA3 SER 127 HA 0.02 0.05 0.64 -0.75 4.49 4.45 1ckvA3 SER 127 HB2 0.01 0.10 -0.15 -0.04 3.95 3.88 1ckvA3 SER 127 HB3 0.02 -0.04 -0.27 -0.04 3.93 3.60 1ckvA3 GLU 128 H 0.04 0.03 0.13 -0.55 8.60 8.25 1ckvA3 GLU 128 HA 0.01 0.17 1.00 -0.75 4.29 4.72 1ckvA3 GLU 128 HB2 0.03 0.05 0.25 -0.04 2.09 2.38 1ckvA3 GLU 128 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1ckvA3 GLU 128 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 1ckvA3 GLU 128 HG3 0.02 0.16 0.12 -0.04 2.34 2.60 1ckvA3 LEU 129 H 0.01 0.27 -0.05 -0.55 8.37 8.06 1ckvA3 LEU 129 HA 0.01 -0.01 0.52 -0.75 4.35 4.12 1ckvA3 LEU 129 HB2 0.02 0.00 -0.14 -0.04 1.64 1.48 1ckvA3 LEU 129 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1ckvA3 LEU 129 HG 0.02 0.15 0.33 -0.04 1.64 2.10 1ckvA3 LEU 129 HD13 0.04 -0.06 -0.19 -0.04 0.93 0.69 1ckvA3 LEU 129 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1ckvA3 MET 130 H 0.01 0.12 0.12 -0.55 8.47 8.17 1ckvA3 MET 130 HA 0.00 0.23 0.74 -0.75 4.52 4.74 1ckvA3 MET 130 HB2 0.00 -0.05 -0.17 -0.04 2.15 1.89 1ckvA3 MET 130 HB3 0.00 0.03 0.02 -0.04 2.03 2.05 1ckvA3 MET 130 HG2 0.00 0.03 0.15 -0.04 2.63 2.78 1ckvA3 MET 130 HG3 0.00 0.07 0.10 -0.04 2.56 2.69 1ckvA3 MET 130 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 1ckvA3 GLY 131 H 0.01 -0.07 0.09 -0.55 8.43 7.91 1ckvA3 GLY 131 HA2 0.00 0.21 0.69 -0.51 4.01 4.41 1ckvA3 GLY 131 HA3 0.01 -0.00 0.30 -0.51 4.01 3.80 1ckvA3 LEU 132 H 0.01 -0.05 -0.02 -0.55 8.37 7.76 1ckvA3 LEU 132 HA 0.01 -0.06 0.36 -0.75 4.35 3.90 1ckvA3 LEU 132 HB2 0.00 0.04 -0.52 -0.04 1.64 1.12 1ckvA3 LEU 132 HB3 0.00 0.09 0.12 -0.04 1.64 1.81 1ckvA3 LEU 132 HG 0.01 -0.12 0.01 -0.04 1.64 1.49 1ckvA3 LEU 132 HD13 0.01 0.00 -0.03 -0.04 0.93 0.86 1ckvA3 LEU 132 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1ckvA3 ASP 133 H 0.01 0.14 0.03 -0.55 8.40 8.03 1ckvA3 ASP 133 HA 0.00 0.23 0.70 -0.75 4.63 4.81 1ckvA3 ASP 133 HB2 0.01 0.04 -0.03 -0.04 2.71 2.68 1ckvA3 ASP 133 HB3 0.01 -0.01 -0.16 -0.04 2.70 2.50 1ckvA3 ARG 134 H 0.01 0.12 -0.04 -0.55 8.46 8.00 1ckvA3 ARG 134 HA 0.02 0.10 0.41 -0.75 4.34 4.11 1ckvA3 ARG 134 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1ckvA3 ARG 134 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 1ckvA3 ARG 134 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1ckvA3 ARG 134 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1ckvA3 ARG 134 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1ckvA3 ARG 134 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1ckvA3 LYS 135 H 0.01 0.03 -0.23 -0.55 8.42 7.68 1ckvA3 LYS 135 HA 0.07 0.28 0.88 -0.75 4.32 4.79 1ckvA3 LYS 135 HB2 0.04 0.04 0.17 -0.04 1.87 2.08 1ckvA3 LYS 135 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 1ckvA3 LYS 135 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 1ckvA3 LYS 135 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1ckvA3 LYS 135 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1ckvA3 LYS 135 HD3 0.01 -0.12 -0.04 -0.04 1.68 1.49 1ckvA3 LYS 135 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1ckvA3 LYS 135 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 1ckvA3 LEU 136 H 0.03 0.34 -0.57 -0.55 8.37 7.63 1ckvA3 LEU 136 HA -0.03 0.23 0.68 -0.75 4.35 4.48 1ckvA3 LEU 136 HB2 -0.00 0.00 0.08 -0.04 1.64 1.67 1ckvA3 LEU 136 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.69 1ckvA3 LEU 136 HG -0.02 -0.31 -0.59 -0.04 1.64 0.68 1ckvA3 LEU 136 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1ckvA3 LEU 136 HD23 -0.07 0.06 -0.06 -0.04 0.89 0.78 1ckvA3 GLU 137 H 0.00 0.14 0.05 -0.55 8.60 8.26 1ckvA3 GLU 137 HA 0.02 -0.00 0.40 -0.75 4.29 3.95 1ckvA3 GLU 137 HB2 0.02 0.11 -0.41 -0.04 2.09 1.77 1ckvA3 GLU 137 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 1ckvA3 GLU 137 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1ckvA3 GLU 137 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1ckvA3 ASP 138 H 0.07 0.91 -0.08 -0.55 8.40 8.75 1ckvA3 ASP 138 HA 0.09 0.12 0.86 -0.75 4.63 4.94 1ckvA3 ASP 138 HB2 0.06 -0.06 0.03 -0.04 2.71 2.69 1ckvA3 ASP 138 HB3 0.04 0.00 -0.08 -0.04 2.70 2.62 1ckvA3 TYR 139 H 0.16 0.14 -0.04 -0.55 8.29 8.00 1ckvA3 TYR 139 HA 0.03 0.18 0.54 -0.75 4.56 4.55 1ckvA3 TYR 139 HB2 0.02 -0.01 -0.39 -0.04 3.06 2.63 1ckvA3 TYR 139 HB3 0.02 -0.03 0.14 -0.04 2.98 3.07 1ckvA3 TYR 139 HD2 0.00 0.09 0.05 -0.04 7.15 7.25 1ckvA3 TYR 139 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 1ckvA3 HIS 140 H 0.07 0.24 0.05 -0.55 8.41 8.22 1ckvA3 HIS 140 HA -0.04 0.19 0.91 -0.75 4.63 4.94 1ckvA3 HIS 140 HB2 0.01 0.02 -0.08 -0.04 3.26 3.17 1ckvA3 HIS 140 HB3 -0.01 0.02 0.02 -0.04 3.20 3.19 1ckvA3 HIS 140 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1ckvA3 HIS 140 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 1ckvA3 ALA 141 H -0.63 0.13 0.05 -0.55 8.40 7.40 1ckvA3 ALA 141 HA 0.07 0.16 0.37 -0.75 4.34 4.18 1ckvA3 ALA 141 HB3 -0.11 0.05 -0.11 -0.04 1.41 1.20