============================================================================= 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 -33.172 -3.543 -18.648 -99.200 -91.000 PHE 20 1.000 -13.779 -2.603 -15.264 -99.200 -91.000 PHE 24 1.000 -15.676 -9.356 -18.867 -99.200 -91.000 PHE 25 1.000 -12.656 -13.169 -23.225 -99.200 -91.000 HIS 33 0.900 -3.291 -19.396 -10.589 -99.200 -91.000 PHE 51 1.000 3.842 7.506 -10.756 -99.200 -91.000 TYR 60 0.840 0.911 3.655 -1.705 -99.200 -91.000 TYR 76 0.840 5.612 -2.088 -21.099 -99.200 -91.000 TRP 77 1.040 9.476 1.823 -14.079 -99.200 -91.000 TRP6 77 1.020 11.401 1.362 -12.796 -99.200 -91.000 TRP 78 1.040 5.211 -5.763 -15.213 -99.200 -91.000 TRP6 78 1.020 4.435 -7.984 -15.377 -99.200 -91.000 PHE 100 1.000 -1.097 16.286 -16.133 -99.200 -91.000 TYR 103 0.840 -10.528 10.056 -13.020 -99.200 -91.000 PHE 105 1.000 -3.550 6.443 -11.177 -99.200 -91.000 TYR 117 0.840 -12.361 5.812 -4.639 -99.200 -91.000 PHE 123 1.000 -4.242 9.603 -8.542 -99.200 -91.000 TYR 139 0.840 -26.860 0.236 4.678 -99.200 -91.000 HIS 140 0.900 -32.907 -2.450 6.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckvA12 MET 1 HA -0.00 -0.07 0.12 -0.75 4.52 3.81 1ckvA12 MET 1 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 1ckvA12 MET 1 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.95 1ckvA12 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1ckvA12 MET 1 HG3 0.00 0.02 0.03 -0.04 2.56 2.56 1ckvA12 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1ckvA12 SER 2 H -0.00 0.01 0.03 -0.55 8.46 7.96 1ckvA12 SER 2 HA -0.00 -0.12 0.43 -0.75 4.49 4.04 1ckvA12 SER 2 HB2 -0.00 0.34 0.17 -0.04 3.95 4.42 1ckvA12 SER 2 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.90 1ckvA12 VAL 3 H -0.00 0.06 0.12 -0.55 8.24 7.88 1ckvA12 VAL 3 HA -0.00 0.11 0.35 -0.75 4.13 3.83 1ckvA12 VAL 3 HB -0.00 0.02 0.03 -0.04 2.12 2.13 1ckvA12 VAL 3 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 1ckvA12 VAL 3 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1ckvA12 ASN 4 H -0.00 -0.05 -0.22 -0.55 8.53 7.72 1ckvA12 ASN 4 HA -0.01 0.10 0.72 -0.75 4.76 4.82 1ckvA12 ASN 4 HB2 -0.00 -0.07 0.06 -0.04 2.88 2.82 1ckvA12 ASN 4 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.74 1ckvA12 ASN 4 HD21 -0.01 0.08 -0.23 -0.04 7.03 6.83 1ckvA12 ASN 4 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1ckvA12 SER 5 H -0.01 0.16 0.21 -0.55 8.46 8.28 1ckvA12 SER 5 HA -0.00 0.22 0.91 -0.75 4.49 4.87 1ckvA12 SER 5 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 1ckvA12 SER 5 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.83 1ckvA12 ASN 6 H -0.00 0.26 0.15 -0.55 8.53 8.39 1ckvA12 ASN 6 HA -0.02 0.16 0.95 -0.75 4.76 5.10 1ckvA12 ASN 6 HB2 -0.01 0.02 -0.14 -0.04 2.88 2.71 1ckvA12 ASN 6 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.80 1ckvA12 ASN 6 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1ckvA12 ASN 6 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 1ckvA12 ALA 7 H -0.02 0.31 0.22 -0.55 8.40 8.36 1ckvA12 ALA 7 HA 0.04 0.15 0.55 -0.75 4.34 4.33 1ckvA12 ALA 7 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 1ckvA12 TYR 8 H 0.12 0.16 0.19 -0.55 8.29 8.21 1ckvA12 TYR 8 HA 0.00 0.24 0.72 -0.75 4.56 4.76 1ckvA12 TYR 8 HB2 0.00 0.10 -0.21 -0.04 3.06 2.91 1ckvA12 TYR 8 HB3 -0.00 -0.01 0.07 -0.04 2.98 2.99 1ckvA12 TYR 8 HD2 0.00 -0.11 0.07 -0.04 7.15 7.07 1ckvA12 TYR 8 HE2 0.00 0.06 -0.03 -0.04 6.85 6.85 1ckvA12 ASP 9 H 0.10 0.18 0.15 -0.55 8.40 8.29 1ckvA12 ASP 9 HA 0.04 0.07 0.43 -0.75 4.63 4.41 1ckvA12 ASP 9 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 1ckvA12 ASP 9 HB3 0.02 0.09 0.14 -0.04 2.70 2.91 1ckvA12 ALA 10 H 0.16 -0.02 -0.75 -0.55 8.40 7.25 1ckvA12 ALA 10 HA 0.06 0.18 0.51 -0.75 4.34 4.32 1ckvA12 ALA 10 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 1ckvA12 GLY 11 H 0.15 0.56 -0.10 -0.55 8.43 8.50 1ckvA12 GLY 11 HA2 -0.05 0.27 0.88 -0.51 4.01 4.60 1ckvA12 GLY 11 HA3 -0.27 0.06 0.30 -0.51 4.01 3.59 1ckvA12 ILE 12 H -0.09 0.46 0.20 -0.55 8.25 8.26 1ckvA12 ILE 12 HA -0.22 -0.03 0.47 -0.75 4.18 3.64 1ckvA12 ILE 12 HB -0.06 0.04 0.07 -0.04 1.89 1.89 1ckvA12 ILE 12 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.41 1ckvA12 ILE 12 HG13 -0.03 0.05 0.06 -0.04 1.21 1.25 1ckvA12 ILE 12 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.60 1ckvA12 ILE 12 HD13 -0.03 0.03 -0.31 -0.04 0.88 0.54 1ckvA12 MET 13 H -0.07 0.15 -0.64 -0.55 8.47 7.36 1ckvA12 MET 13 HA -0.04 0.15 0.50 -0.75 4.52 4.37 1ckvA12 MET 13 HB2 -0.02 0.06 -0.08 -0.04 2.15 2.07 1ckvA12 MET 13 HB3 -0.02 0.05 0.08 -0.04 2.03 2.10 1ckvA12 MET 13 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.59 1ckvA12 MET 13 HG3 -0.02 -0.15 -0.10 -0.04 2.56 2.25 1ckvA12 MET 13 HE3 -0.01 -0.01 -0.41 -0.04 2.10 1.63 1ckvA12 GLY 14 H -0.11 0.22 -0.64 -0.55 8.43 7.35 1ckvA12 GLY 14 HA2 -0.03 0.21 0.89 -0.51 4.01 4.57 1ckvA12 GLY 14 HA3 -0.06 0.04 0.28 -0.51 4.01 3.77 1ckvA12 LEU 15 H -0.17 0.37 0.21 -0.55 8.37 8.22 1ckvA12 LEU 15 HA -0.08 0.21 0.57 -0.75 4.35 4.30 1ckvA12 LEU 15 HB2 -0.28 -0.06 0.17 -0.04 1.64 1.43 1ckvA12 LEU 15 HB3 -0.13 0.04 0.06 -0.04 1.64 1.58 1ckvA12 LEU 15 HG -0.09 0.06 0.02 -0.04 1.64 1.59 1ckvA12 LEU 15 HD13 -0.32 0.06 -0.01 -0.04 0.93 0.62 1ckvA12 LEU 15 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 1ckvA12 LYS 16 H -0.11 0.12 0.12 -0.55 8.42 8.00 1ckvA12 LYS 16 HA -0.06 0.19 0.61 -0.75 4.32 4.31 1ckvA12 LYS 16 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 1ckvA12 LYS 16 HB3 -0.05 0.03 0.15 -0.04 1.79 1.89 1ckvA12 LYS 16 HG2 -0.03 0.04 0.01 -0.04 1.46 1.44 1ckvA12 LYS 16 HG3 -0.05 0.00 -0.11 -0.04 1.46 1.26 1ckvA12 LYS 16 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.58 1ckvA12 LYS 16 HD3 -0.08 -0.02 0.09 -0.04 1.68 1.63 1ckvA12 LYS 16 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1ckvA12 LYS 16 HE3 -0.01 0.04 0.00 -0.04 2.99 2.97 1ckvA12 GLY 17 H -0.07 -0.10 -0.72 -0.55 8.43 6.99 1ckvA12 GLY 17 HA2 -0.04 0.19 0.86 -0.51 4.01 4.51 1ckvA12 GLY 17 HA3 -0.04 0.08 0.22 -0.51 4.01 3.75 1ckvA12 LYS 18 H -0.04 -0.02 -0.69 -0.55 8.42 7.11 1ckvA12 LYS 18 HA 0.02 0.07 0.86 -0.75 4.32 4.52 1ckvA12 LYS 18 HB2 -0.01 0.30 -0.01 -0.04 1.87 2.11 1ckvA12 LYS 18 HB3 -0.00 0.07 0.34 -0.04 1.79 2.15 1ckvA12 LYS 18 HG2 0.05 -0.04 0.09 -0.04 1.46 1.52 1ckvA12 LYS 18 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 1ckvA12 LYS 18 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1ckvA12 LYS 18 HD3 0.05 0.05 -0.16 -0.04 1.68 1.57 1ckvA12 LYS 18 HE2 0.18 -0.08 -0.09 -0.04 2.99 2.96 1ckvA12 LYS 18 HE3 0.10 0.01 -0.00 -0.04 2.99 3.05 1ckvA12 ASP 19 H 0.02 0.07 -0.07 -0.55 8.40 7.87 1ckvA12 ASP 19 HA 0.06 0.28 0.82 -0.75 4.63 5.04 1ckvA12 ASP 19 HB2 -0.05 0.17 -0.15 -0.04 2.71 2.64 1ckvA12 ASP 19 HB3 -0.11 -0.14 -0.02 -0.04 2.70 2.39 1ckvA12 PHE 20 H 0.15 0.06 0.07 -0.55 8.34 8.06 1ckvA12 PHE 20 HA 0.03 0.06 0.31 -0.75 4.62 4.27 1ckvA12 PHE 20 HB2 0.09 -0.04 -0.41 -0.04 3.15 2.75 1ckvA12 PHE 20 HB3 0.24 0.07 0.14 -0.04 3.06 3.46 1ckvA12 PHE 20 HD2 0.03 -0.02 0.02 -0.04 7.28 7.27 1ckvA12 PHE 20 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.33 1ckvA12 PHE 20 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1ckvA12 ALA 21 H -0.03 -0.12 -0.54 -0.55 8.40 7.17 1ckvA12 ALA 21 HA -0.27 0.04 0.28 -0.75 4.34 3.64 1ckvA12 ALA 21 HB3 -0.16 0.01 0.03 -0.04 1.41 1.25 1ckvA12 ASP 22 H -0.05 0.12 0.16 -0.55 8.40 8.08 1ckvA12 ASP 22 HA 0.00 0.02 0.36 -0.75 4.63 4.26 1ckvA12 ASP 22 HB2 -0.06 -0.08 -0.22 -0.04 2.71 2.31 1ckvA12 ASP 22 HB3 -0.09 0.24 0.09 -0.04 2.70 2.89 1ckvA12 GLN 23 H 0.09 -0.12 -0.51 -0.55 8.47 7.38 1ckvA12 GLN 23 HA 0.01 0.13 0.55 -0.75 4.36 4.29 1ckvA12 GLN 23 HB2 -0.08 0.37 -0.04 -0.04 2.15 2.36 1ckvA12 GLN 23 HB3 -0.00 -0.08 0.13 -0.04 2.02 2.02 1ckvA12 GLN 23 HG2 -0.11 -0.10 0.03 -0.04 2.40 2.18 1ckvA12 GLN 23 HG3 -0.12 0.25 -0.30 -0.04 2.39 2.18 1ckvA12 GLN 23 HE21 -0.32 0.37 -0.17 -0.04 6.97 6.81 1ckvA12 GLN 23 HE22 -0.68 -0.13 -0.05 -0.04 7.69 6.79 1ckvA12 PHE 24 H 0.21 -0.13 0.05 -0.55 8.34 7.92 1ckvA12 PHE 24 HA -0.22 0.21 0.63 -0.75 4.62 4.48 1ckvA12 PHE 24 HB2 -0.19 -0.13 0.15 -0.04 3.15 2.95 1ckvA12 PHE 24 HB3 -0.97 0.04 -0.02 -0.04 3.06 2.07 1ckvA12 PHE 24 HD2 -0.14 -0.04 -0.12 -0.04 7.28 6.94 1ckvA12 PHE 24 HE2 0.03 0.08 -0.05 -0.04 7.38 7.40 1ckvA12 PHE 24 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 1ckvA12 PHE 25 H 0.15 0.03 -0.03 -0.55 8.34 7.93 1ckvA12 PHE 25 HA 0.05 0.15 0.91 -0.75 4.62 4.97 1ckvA12 PHE 25 HB2 0.05 -0.01 0.14 -0.04 3.15 3.30 1ckvA12 PHE 25 HB3 0.04 0.06 0.00 -0.04 3.06 3.12 1ckvA12 PHE 25 HD2 0.07 -0.02 -0.01 -0.04 7.28 7.28 1ckvA12 PHE 25 HE2 0.08 0.00 -0.03 -0.04 7.38 7.39 1ckvA12 PHE 25 HZ 0.11 0.01 -0.03 -0.04 7.32 7.38 1ckvA12 ALA 26 H 0.09 0.12 -0.04 -0.55 8.40 8.03 1ckvA12 ALA 26 HA 0.06 0.24 0.61 -0.75 4.34 4.50 1ckvA12 ALA 26 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 1ckvA12 ASP 27 H 0.05 0.01 0.18 -0.55 8.40 8.09 1ckvA12 ASP 27 HA 0.06 0.15 0.48 -0.75 4.63 4.56 1ckvA12 ASP 27 HB2 0.04 0.05 -0.36 -0.04 2.71 2.41 1ckvA12 ASP 27 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 1ckvA12 GLU 28 H 0.05 -0.02 0.18 -0.55 8.60 8.26 1ckvA12 GLU 28 HA 0.07 0.16 0.49 -0.75 4.29 4.25 1ckvA12 GLU 28 HB2 0.04 -0.00 0.11 -0.04 2.09 2.19 1ckvA12 GLU 28 HB3 0.06 0.08 0.10 -0.04 1.99 2.19 1ckvA12 GLU 28 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1ckvA12 GLU 28 HG3 0.02 -0.12 0.14 -0.04 2.34 2.34 1ckvA12 ASN 29 H 0.05 -0.01 -0.25 -0.55 8.53 7.78 1ckvA12 ASN 29 HA 0.05 0.01 0.19 -0.75 4.76 4.25 1ckvA12 ASN 29 HB2 0.04 0.06 -0.44 -0.04 2.88 2.49 1ckvA12 ASN 29 HB3 0.04 0.10 0.17 -0.04 2.79 3.05 1ckvA12 ASN 29 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 1ckvA12 ASN 29 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.70 1ckvA12 GLN 30 H 0.04 -0.06 -0.48 -0.55 8.47 7.43 1ckvA12 GLN 30 HA 0.04 0.19 0.91 -0.75 4.36 4.75 1ckvA12 GLN 30 HB2 0.04 -0.08 -0.05 -0.04 2.15 2.01 1ckvA12 GLN 30 HB3 0.03 0.06 -0.04 -0.04 2.02 2.04 1ckvA12 GLN 30 HG2 0.05 0.04 -0.11 -0.04 2.40 2.34 1ckvA12 GLN 30 HG3 0.06 0.25 -0.32 -0.04 2.39 2.34 1ckvA12 GLN 30 HE21 0.06 0.05 -0.02 -0.04 6.97 7.02 1ckvA12 GLN 30 HE22 0.10 -0.05 -0.02 -0.04 7.69 7.69 1ckvA12 VAL 31 H 0.03 0.17 0.11 -0.55 8.24 8.00 1ckvA12 VAL 31 HA 0.01 0.10 0.66 -0.75 4.13 4.14 1ckvA12 VAL 31 HB 0.04 0.01 0.02 -0.04 2.12 2.16 1ckvA12 VAL 31 HG13 0.09 0.00 0.02 -0.04 0.97 1.04 1ckvA12 VAL 31 HG23 0.05 0.02 -0.10 -0.04 0.95 0.87 1ckvA12 VAL 32 H -0.05 0.18 0.19 -0.55 8.24 8.01 1ckvA12 VAL 32 HA -0.33 0.18 0.90 -0.75 4.13 4.12 1ckvA12 VAL 32 HB -0.10 0.04 -0.01 -0.04 2.12 2.00 1ckvA12 VAL 32 HG13 -0.08 -0.00 0.09 -0.04 0.97 0.94 1ckvA12 VAL 32 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.74 1ckvA12 HIS 33 H -0.79 0.22 0.09 -0.55 8.41 7.38 1ckvA12 HIS 33 HA -0.01 0.16 0.99 -0.75 4.63 5.02 1ckvA12 HIS 33 HB2 0.00 0.04 -0.04 -0.04 3.26 3.23 1ckvA12 HIS 33 HB3 0.00 0.03 -0.01 -0.04 3.20 3.18 1ckvA12 HIS 33 HD2 0.01 0.02 0.05 -0.04 6.97 7.00 1ckvA12 HIS 33 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 1ckvA12 GLU 34 H 0.03 0.20 0.09 -0.55 8.60 8.38 1ckvA12 GLU 34 HA -0.00 0.04 0.28 -0.75 4.29 3.85 1ckvA12 GLU 34 HB2 0.03 0.05 0.16 -0.04 2.09 2.30 1ckvA12 GLU 34 HB3 0.01 0.01 0.11 -0.04 1.99 2.09 1ckvA12 GLU 34 HG2 0.03 -0.00 0.07 -0.04 2.34 2.40 1ckvA12 GLU 34 HG3 0.06 0.00 -0.19 -0.04 2.34 2.17 1ckvA12 SER 35 H -0.03 0.09 -0.34 -0.55 8.46 7.63 1ckvA12 SER 35 HA -0.00 0.17 1.00 -0.75 4.49 4.90 1ckvA12 SER 35 HB2 -0.07 -0.06 0.07 -0.04 3.95 3.85 1ckvA12 SER 35 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.85 1ckvA12 ASP 36 H -0.01 0.19 0.04 -0.55 8.40 8.07 1ckvA12 ASP 36 HA -0.03 0.24 0.84 -0.75 4.63 4.93 1ckvA12 ASP 36 HB2 -0.01 -0.11 0.20 -0.04 2.71 2.74 1ckvA12 ASP 36 HB3 -0.02 0.35 0.28 -0.04 2.70 3.26 1ckvA12 THR 37 H -0.02 0.09 -0.41 -0.55 8.28 7.38 1ckvA12 THR 37 HA -0.01 0.02 0.61 -0.75 4.39 4.26 1ckvA12 THR 37 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1ckvA12 THR 37 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.13 1ckvA12 VAL 38 H -0.01 0.61 0.12 -0.55 8.24 8.42 1ckvA12 VAL 38 HA 0.00 0.25 0.61 -0.75 4.13 4.24 1ckvA12 VAL 38 HB -0.01 -0.09 -0.10 -0.04 2.12 1.88 1ckvA12 VAL 38 HG13 0.04 0.02 -0.26 -0.04 0.97 0.72 1ckvA12 VAL 38 HG23 -0.00 -0.01 -0.58 -0.04 0.95 0.31 1ckvA12 VAL 39 H -0.02 0.34 0.20 -0.55 8.24 8.21 1ckvA12 VAL 39 HA -0.02 0.42 0.95 -0.75 4.13 4.73 1ckvA12 VAL 39 HB -0.10 -0.02 0.12 -0.04 2.12 2.08 1ckvA12 VAL 39 HG13 -0.24 -0.07 -0.17 -0.04 0.97 0.45 1ckvA12 VAL 39 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 1ckvA12 LEU 40 H 0.00 0.41 0.11 -0.55 8.37 8.34 1ckvA12 LEU 40 HA 0.01 0.09 0.86 -0.75 4.35 4.56 1ckvA12 LEU 40 HB2 0.11 -0.04 -0.01 -0.04 1.64 1.67 1ckvA12 LEU 40 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.69 1ckvA12 LEU 40 HG 0.13 0.09 -0.18 -0.04 1.64 1.63 1ckvA12 LEU 40 HD13 0.07 0.10 -0.68 -0.04 0.93 0.38 1ckvA12 LEU 40 HD23 0.38 -0.02 -0.21 -0.04 0.89 1.01 1ckvA12 VAL 41 H -0.05 0.26 -0.05 -0.55 8.24 7.85 1ckvA12 VAL 41 HA 0.12 0.37 1.10 -0.75 4.13 4.97 1ckvA12 VAL 41 HB 0.03 -0.07 -0.14 -0.04 2.12 1.91 1ckvA12 VAL 41 HG13 -0.34 0.07 -0.06 -0.04 0.97 0.60 1ckvA12 VAL 41 HG23 -0.18 0.01 -0.14 -0.04 0.95 0.60 1ckvA12 LEU 42 H 0.25 0.35 0.24 -0.55 8.37 8.66 1ckvA12 LEU 42 HA 0.04 0.09 0.99 -0.75 4.35 4.72 1ckvA12 LEU 42 HB2 0.27 0.01 0.05 -0.04 1.64 1.93 1ckvA12 LEU 42 HB3 0.22 0.00 -0.02 -0.04 1.64 1.80 1ckvA12 LEU 42 HG 0.08 0.15 -0.17 -0.04 1.64 1.66 1ckvA12 LEU 42 HD13 0.38 -0.01 -0.06 -0.04 0.93 1.21 1ckvA12 LEU 42 HD23 0.03 -0.01 0.11 -0.04 0.89 0.98 1ckvA12 LYS 43 H 0.01 0.12 0.19 -0.55 8.42 8.18 1ckvA12 LYS 43 HA -0.02 0.01 0.41 -0.75 4.32 3.97 1ckvA12 LYS 43 HB2 -0.05 0.01 0.19 -0.04 1.87 1.98 1ckvA12 LYS 43 HB3 0.07 -0.02 0.06 -0.04 1.79 1.86 1ckvA12 LYS 43 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1ckvA12 LYS 43 HG3 0.09 0.03 -0.03 -0.04 1.46 1.51 1ckvA12 LYS 43 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 1ckvA12 LYS 43 HD3 -0.36 -0.06 0.05 -0.04 1.68 1.27 1ckvA12 LYS 43 HE2 -0.11 0.04 0.02 -0.04 2.99 2.90 1ckvA12 LYS 43 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 1ckvA12 LYS 44 H 0.33 0.10 0.22 -0.55 8.42 8.51 1ckvA12 LYS 44 HA 0.65 -0.04 0.51 -0.75 4.32 4.68 1ckvA12 LYS 44 HB2 -0.42 -0.07 0.28 -0.04 1.87 1.62 1ckvA12 LYS 44 HB3 0.04 0.06 0.21 -0.04 1.79 2.05 1ckvA12 LYS 44 HG2 0.26 -0.07 -0.20 -0.04 1.46 1.41 1ckvA12 LYS 44 HG3 -0.37 0.05 0.03 -0.04 1.46 1.14 1ckvA12 LYS 44 HD2 0.04 -0.07 0.13 -0.04 1.69 1.75 1ckvA12 LYS 44 HD3 0.06 -0.07 0.04 -0.04 1.68 1.68 1ckvA12 LYS 44 HE2 -0.09 -0.03 0.02 -0.04 2.99 2.84 1ckvA12 LYS 44 HE3 -0.21 0.22 0.11 -0.04 2.99 3.06 1ckvA12 SER 45 H 0.34 0.14 0.49 -0.55 8.46 8.88 1ckvA12 SER 45 HA 0.17 0.31 0.92 -0.75 4.49 5.14 1ckvA12 SER 45 HB2 0.16 -0.10 0.13 -0.04 3.95 4.09 1ckvA12 SER 45 HB3 0.12 -0.01 0.16 -0.04 3.93 4.16 1ckvA12 ASP 46 H 0.12 0.27 0.16 -0.55 8.40 8.40 1ckvA12 ASP 46 HA 0.12 0.09 0.33 -0.75 4.63 4.42 1ckvA12 ASP 46 HB2 0.08 0.05 0.03 -0.04 2.71 2.83 1ckvA12 ASP 46 HB3 0.07 0.06 0.14 -0.04 2.70 2.93 1ckvA12 GLU 47 H 0.14 -0.09 -0.98 -0.55 8.60 7.12 1ckvA12 GLU 47 HA 0.14 0.17 0.48 -0.75 4.29 4.33 1ckvA12 GLU 47 HB2 0.13 0.12 0.04 -0.04 2.09 2.34 1ckvA12 GLU 47 HB3 0.15 -0.04 0.09 -0.04 1.99 2.15 1ckvA12 GLU 47 HG2 0.31 0.01 -0.24 -0.04 2.34 2.39 1ckvA12 GLU 47 HG3 0.14 0.01 -0.11 -0.04 2.34 2.34 1ckvA12 ILE 48 H 0.22 0.14 0.09 -0.55 8.25 8.15 1ckvA12 ILE 48 HA 0.13 0.01 0.35 -0.75 4.18 3.92 1ckvA12 ILE 48 HB 0.23 -0.04 0.15 -0.04 1.89 2.19 1ckvA12 ILE 48 HG12 0.34 0.08 -0.16 -0.04 1.49 1.70 1ckvA12 ILE 48 HG13 0.28 0.05 -0.01 -0.04 1.21 1.49 1ckvA12 ILE 48 HG23 -0.75 0.01 -0.16 -0.04 0.93 -0.00 1ckvA12 ILE 48 HD13 0.41 -0.01 -0.02 -0.04 0.88 1.22 1ckvA12 ASN 49 H 0.05 0.46 -0.18 -0.55 8.53 8.32 1ckvA12 ASN 49 HA -0.57 0.04 0.26 -0.75 4.76 3.73 1ckvA12 ASN 49 HB2 0.10 -0.02 -0.02 -0.04 2.88 2.90 1ckvA12 ASN 49 HB3 0.04 0.05 -0.11 -0.04 2.79 2.73 1ckvA12 ASN 49 HD21 0.47 0.23 -0.17 -0.04 7.03 7.52 1ckvA12 ASN 49 HD22 0.67 0.04 -0.18 -0.04 7.74 8.23 1ckvA12 THR 50 H -0.01 0.31 -0.39 -0.55 8.28 7.65 1ckvA12 THR 50 HA -0.06 0.11 0.57 -0.75 4.39 4.26 1ckvA12 THR 50 HB 0.07 0.00 0.21 -0.04 4.32 4.56 1ckvA12 THR 50 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1ckvA12 PHE 51 H 0.16 0.51 0.13 -0.55 8.34 8.58 1ckvA12 PHE 51 HA -0.02 -0.06 0.34 -0.75 4.62 4.13 1ckvA12 PHE 51 HB2 0.03 -0.17 0.11 -0.04 3.15 3.07 1ckvA12 PHE 51 HB3 0.02 0.25 0.11 -0.04 3.06 3.39 1ckvA12 PHE 51 HD2 0.02 -0.07 -0.26 -0.04 7.28 6.93 1ckvA12 PHE 51 HE2 0.08 -0.00 -0.10 -0.04 7.38 7.32 1ckvA12 PHE 51 HZ 0.18 0.07 -0.10 -0.04 7.32 7.43 1ckvA12 ILE 52 H -0.71 0.57 -0.24 -0.55 8.25 7.31 1ckvA12 ILE 52 HA -0.78 -0.07 0.33 -0.75 4.18 2.90 1ckvA12 ILE 52 HB -0.87 0.12 0.09 -0.04 1.89 1.18 1ckvA12 ILE 52 HG12 -0.38 -0.01 -0.11 -0.04 1.49 0.94 1ckvA12 ILE 52 HG13 -0.34 -0.02 -0.06 -0.04 1.21 0.75 1ckvA12 ILE 52 HG23 -0.67 0.01 -0.21 -0.04 0.93 0.01 1ckvA12 ILE 52 HD13 -0.62 -0.03 -0.08 -0.04 0.88 0.12 1ckvA12 GLU 53 H -0.33 0.37 -0.26 -0.55 8.60 7.83 1ckvA12 GLU 53 HA -0.17 -0.00 0.36 -0.75 4.29 3.73 1ckvA12 GLU 53 HB2 -0.11 -0.07 0.14 -0.04 2.09 2.02 1ckvA12 GLU 53 HB3 -0.18 0.37 0.34 -0.04 1.99 2.48 1ckvA12 GLU 53 HG2 -0.06 -0.08 0.08 -0.04 2.34 2.24 1ckvA12 GLU 53 HG3 -0.07 0.07 0.03 -0.04 2.34 2.34 1ckvA12 GLU 54 H -0.09 0.49 -0.43 -0.55 8.60 8.02 1ckvA12 GLU 54 HA -0.03 0.10 0.65 -0.75 4.29 4.25 1ckvA12 GLU 54 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1ckvA12 GLU 54 HB3 0.01 -0.12 0.13 -0.04 1.99 1.97 1ckvA12 GLU 54 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 1ckvA12 GLU 54 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.30 1ckvA12 ILE 55 H 0.04 0.23 0.19 -0.55 8.25 8.17 1ckvA12 ILE 55 HA -0.02 -0.10 0.41 -0.75 4.18 3.71 1ckvA12 ILE 55 HB 0.28 -0.12 0.16 -0.04 1.89 2.17 1ckvA12 ILE 55 HG12 -0.03 -0.10 0.10 -0.04 1.49 1.42 1ckvA12 ILE 55 HG13 0.21 -0.04 0.01 -0.04 1.21 1.35 1ckvA12 ILE 55 HG23 -0.08 0.07 -0.02 -0.04 0.93 0.85 1ckvA12 ILE 55 HD13 0.25 0.05 -0.28 -0.04 0.88 0.86 1ckvA12 LEU 56 H -0.04 0.38 -0.28 -0.55 8.37 7.89 1ckvA12 LEU 56 HA 0.34 0.00 0.50 -0.75 4.35 4.43 1ckvA12 LEU 56 HB2 -0.09 0.11 0.11 -0.04 1.64 1.74 1ckvA12 LEU 56 HB3 -0.03 0.05 -0.08 -0.04 1.64 1.54 1ckvA12 LEU 56 HG -0.01 0.24 -0.03 -0.04 1.64 1.80 1ckvA12 LEU 56 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.78 1ckvA12 LEU 56 HD23 -0.06 -0.03 -0.20 -0.04 0.89 0.56 1ckvA12 LEU 57 H -0.03 0.38 -0.06 -0.55 8.37 8.11 1ckvA12 LEU 57 HA 0.01 0.11 0.63 -0.75 4.35 4.34 1ckvA12 LEU 57 HB2 -0.03 0.29 0.41 -0.04 1.64 2.26 1ckvA12 LEU 57 HB3 -0.02 -0.11 0.10 -0.04 1.64 1.57 1ckvA12 LEU 57 HG -0.04 -0.05 0.16 -0.04 1.64 1.66 1ckvA12 LEU 57 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ckvA12 LEU 57 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 1ckvA12 THR 58 H -0.03 0.75 0.16 -0.55 8.28 8.61 1ckvA12 THR 58 HA -0.03 0.05 0.36 -0.75 4.39 4.01 1ckvA12 THR 58 HB -0.05 0.01 -0.04 -0.04 4.32 4.20 1ckvA12 THR 58 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 1ckvA12 ASP 59 H -0.11 0.25 -0.07 -0.55 8.40 7.92 1ckvA12 ASP 59 HA -0.11 0.15 0.73 -0.75 4.63 4.64 1ckvA12 ASP 59 HB2 -0.37 0.09 0.11 -0.04 2.71 2.50 1ckvA12 ASP 59 HB3 -0.29 0.05 0.05 -0.04 2.70 2.47 1ckvA12 TYR 60 H -0.04 0.26 -0.18 -0.55 8.29 7.77 1ckvA12 TYR 60 HA -0.03 -0.02 0.72 -0.75 4.56 4.47 1ckvA12 TYR 60 HB2 -0.04 0.07 0.42 -0.04 3.06 3.47 1ckvA12 TYR 60 HB3 -0.02 0.10 0.29 -0.04 2.98 3.30 1ckvA12 TYR 60 HD2 -0.03 -0.02 -0.01 -0.04 7.15 7.05 1ckvA12 TYR 60 HE2 -0.05 -0.06 -0.10 -0.04 6.85 6.60 1ckvA12 LYS 61 H 0.03 -0.02 -0.58 -0.55 8.42 7.29 1ckvA12 LYS 61 HA 0.04 0.18 0.94 -0.75 4.32 4.73 1ckvA12 LYS 61 HB2 0.02 0.01 0.29 -0.04 1.87 2.15 1ckvA12 LYS 61 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1ckvA12 LYS 61 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 1ckvA12 LYS 61 HG3 0.02 -0.05 0.08 -0.04 1.46 1.46 1ckvA12 LYS 61 HD2 0.03 0.01 0.05 -0.04 1.69 1.73 1ckvA12 LYS 61 HD3 0.04 0.15 -0.22 -0.04 1.68 1.62 1ckvA12 LYS 61 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1ckvA12 LYS 61 HE3 0.01 -0.07 0.01 -0.04 2.99 2.89 1ckvA12 LYS 62 H -0.01 0.28 -0.03 -0.55 8.42 8.10 1ckvA12 LYS 62 HA -0.01 0.01 0.44 -0.75 4.32 4.01 1ckvA12 LYS 62 HB2 -0.03 0.53 0.37 -0.04 1.87 2.70 1ckvA12 LYS 62 HB3 -0.03 -0.05 0.11 -0.04 1.79 1.78 1ckvA12 LYS 62 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.45 1ckvA12 LYS 62 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 1ckvA12 LYS 62 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 1ckvA12 LYS 62 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1ckvA12 LYS 62 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1ckvA12 LYS 62 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 1ckvA12 ASN 63 H -0.02 0.20 -0.26 -0.55 8.53 7.90 1ckvA12 ASN 63 HA 0.00 0.02 0.27 -0.75 4.76 4.30 1ckvA12 ASN 63 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.86 1ckvA12 ASN 63 HB3 -0.01 0.27 -0.00 -0.04 2.79 3.01 1ckvA12 ASN 63 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 1ckvA12 ASN 63 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1ckvA12 VAL 64 H 0.03 0.10 -0.06 -0.55 8.24 7.76 1ckvA12 VAL 64 HA 0.01 0.07 0.60 -0.75 4.13 4.05 1ckvA12 VAL 64 HB 0.04 0.11 0.14 -0.04 2.12 2.37 1ckvA12 VAL 64 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.93 1ckvA12 VAL 64 HG23 -0.14 -0.04 -0.03 -0.04 0.95 0.69 1ckvA12 ASN 65 H 0.13 0.30 0.13 -0.55 8.53 8.54 1ckvA12 ASN 65 HA 0.04 0.07 0.47 -0.75 4.76 4.59 1ckvA12 ASN 65 HB2 0.14 -0.04 -0.27 -0.04 2.88 2.67 1ckvA12 ASN 65 HB3 0.01 -0.20 0.06 -0.04 2.79 2.61 1ckvA12 ASN 65 HD21 0.03 -0.02 0.11 -0.04 7.03 7.11 1ckvA12 ASN 65 HD22 0.03 -0.02 0.13 -0.04 7.74 7.83 1ckvA12 PRO 66 HA 0.02 0.28 0.60 -0.51 4.44 4.82 1ckvA12 PRO 66 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1ckvA12 PRO 66 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1ckvA12 PRO 66 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1ckvA12 PRO 66 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1ckvA12 PRO 66 HD2 0.01 0.05 0.28 -0.04 3.68 3.98 1ckvA12 PRO 66 HD3 0.02 0.16 0.20 -0.04 3.65 3.98 1ckvA12 THR 67 H -0.01 0.09 0.00 -0.55 8.28 7.81 1ckvA12 THR 67 HA -0.02 0.07 0.38 -0.75 4.39 4.07 1ckvA12 THR 67 HB -0.02 0.03 0.18 -0.04 4.32 4.47 1ckvA12 THR 67 HG23 -0.06 -0.01 0.07 -0.04 1.22 1.18 1ckvA12 VAL 68 H -0.13 0.05 -0.42 -0.55 8.24 7.18 1ckvA12 VAL 68 HA -0.22 0.08 0.38 -0.75 4.13 3.61 1ckvA12 VAL 68 HB -0.34 0.23 0.20 -0.04 2.12 2.16 1ckvA12 VAL 68 HG13 -0.43 -0.02 -0.06 -0.04 0.97 0.42 1ckvA12 VAL 68 HG23 -1.17 -0.03 -0.01 -0.04 0.95 -0.30 1ckvA12 ASN 69 H -0.04 0.86 0.67 -0.55 8.53 9.47 1ckvA12 ASN 69 HA -0.01 0.13 0.99 -0.75 4.76 5.12 1ckvA12 ASN 69 HB2 0.02 -0.04 0.05 -0.04 2.88 2.88 1ckvA12 ASN 69 HB3 0.00 0.13 -0.03 -0.04 2.79 2.85 1ckvA12 ASN 69 HD21 -0.00 0.05 0.10 -0.04 7.03 7.14 1ckvA12 ASN 69 HD22 0.01 -0.19 0.05 -0.04 7.74 7.58 1ckvA12 VAL 70 H 0.03 0.16 0.15 -0.55 8.24 8.03 1ckvA12 VAL 70 HA 0.11 0.14 0.86 -0.75 4.13 4.50 1ckvA12 VAL 70 HB -0.01 0.02 -0.02 -0.04 2.12 2.06 1ckvA12 VAL 70 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.84 1ckvA12 VAL 70 HG23 0.14 -0.03 -0.18 -0.04 0.95 0.84 1ckvA12 GLU 71 H 0.26 0.57 0.22 -0.55 8.60 9.10 1ckvA12 GLU 71 HA 0.13 0.10 0.78 -0.75 4.29 4.55 1ckvA12 GLU 71 HB2 0.15 0.05 -0.19 -0.04 2.09 2.06 1ckvA12 GLU 71 HB3 0.18 -0.09 -0.02 -0.04 1.99 2.02 1ckvA12 GLU 71 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 1ckvA12 GLU 71 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 1ckvA12 ASP 72 H 0.07 0.22 0.08 -0.55 8.40 8.22 1ckvA12 ASP 72 HA -0.11 -0.02 0.71 -0.75 4.63 4.46 1ckvA12 ASP 72 HB2 -0.17 -0.05 0.02 -0.04 2.71 2.46 1ckvA12 ASP 72 HB3 -0.18 0.06 0.11 -0.04 2.70 2.65 1ckvA12 ARG 73 H -0.43 0.19 0.10 -0.55 8.46 7.76 1ckvA12 ARG 73 HA -0.47 0.23 0.79 -0.75 4.34 4.13 1ckvA12 ARG 73 HB2 -1.50 0.06 -0.01 -0.04 1.90 0.40 1ckvA12 ARG 73 HB3 -1.88 -0.15 0.20 -0.04 1.80 -0.07 1ckvA12 ARG 73 HG2 -1.78 -0.01 0.01 -0.04 1.67 -0.15 1ckvA12 ARG 73 HG3 -0.73 0.02 -0.06 -0.04 1.67 0.86 1ckvA12 ARG 73 HD2 -0.43 0.06 -0.03 -0.04 3.22 2.77 1ckvA12 ARG 73 HD3 -0.60 0.01 -0.05 -0.04 3.22 2.55 1ckvA12 ALA 74 H -0.65 0.04 0.10 -0.55 8.40 7.34 1ckvA12 ALA 74 HA -0.28 0.18 0.54 -0.75 4.34 4.02 1ckvA12 ALA 74 HB3 -0.29 0.00 0.14 -0.04 1.41 1.22 1ckvA12 GLY 75 H -0.53 -0.09 0.16 -0.55 8.43 7.42 1ckvA12 GLY 75 HA2 -0.26 0.30 0.91 -0.51 4.01 4.45 1ckvA12 GLY 75 HA3 -0.29 0.01 0.29 -0.51 4.01 3.51 1ckvA12 TYR 76 H -0.73 -0.07 0.17 -0.55 8.29 7.11 1ckvA12 TYR 76 HA -0.02 0.02 0.78 -0.75 4.56 4.59 1ckvA12 TYR 76 HB2 0.27 0.06 -0.14 -0.04 3.06 3.22 1ckvA12 TYR 76 HB3 0.17 0.17 -0.04 -0.04 2.98 3.24 1ckvA12 TYR 76 HD2 0.15 -0.00 -0.07 -0.04 7.15 7.18 1ckvA12 TYR 76 HE2 0.08 0.07 -0.02 -0.04 6.85 6.94 1ckvA12 TRP 77 H 0.47 0.23 0.22 -0.55 7.97 8.34 1ckvA12 TRP 77 HA 0.18 0.08 0.52 -0.75 4.62 4.65 1ckvA12 TRP 77 HB2 0.12 -0.05 0.12 -0.04 3.23 3.39 1ckvA12 TRP 77 HB3 0.09 0.06 -0.11 -0.04 3.23 3.23 1ckvA12 TRP 77 HD1 0.12 0.00 0.04 -0.04 7.22 7.35 1ckvA12 TRP 77 HE1 0.07 -0.06 -0.03 -0.04 10.20 10.13 1ckvA12 TRP 77 HE3 0.04 -0.01 -0.20 -0.04 7.59 7.38 1ckvA12 TRP 77 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 1ckvA12 TRP 77 HZ3 0.01 0.04 -0.09 -0.04 7.13 7.04 1ckvA12 TRP 77 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 1ckvA12 TRP 78 H 0.47 0.61 0.35 -0.55 7.97 8.85 1ckvA12 TRP 78 HA 0.13 0.04 0.79 -0.75 4.62 4.82 1ckvA12 TRP 78 HB2 0.06 0.32 0.26 -0.04 3.23 3.82 1ckvA12 TRP 78 HB3 0.06 0.00 -0.02 -0.04 3.23 3.23 1ckvA12 TRP 78 HD1 0.10 -0.01 -0.59 -0.04 7.22 6.68 1ckvA12 TRP 78 HE1 0.05 -0.09 -0.04 -0.04 10.20 10.07 1ckvA12 TRP 78 HE3 0.02 0.05 -0.08 -0.04 7.59 7.54 1ckvA12 TRP 78 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1ckvA12 TRP 78 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.08 1ckvA12 TRP 78 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16 1ckvA12 ILE 79 H 0.13 0.26 0.12 -0.55 8.25 8.21 1ckvA12 ILE 79 HA 0.12 0.17 0.89 -0.75 4.18 4.61 1ckvA12 ILE 79 HB 0.07 -0.17 0.19 -0.04 1.89 1.94 1ckvA12 ILE 79 HG12 0.13 0.07 0.05 -0.04 1.49 1.70 1ckvA12 ILE 79 HG13 0.05 -0.06 -0.10 -0.04 1.21 1.06 1ckvA12 ILE 79 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1ckvA12 ILE 79 HD13 0.23 0.04 -0.42 -0.04 0.88 0.69 1ckvA12 LYS 80 H 0.05 0.70 0.34 -0.55 8.42 8.95 1ckvA12 LYS 80 HA 0.02 0.15 0.94 -0.75 4.32 4.68 1ckvA12 LYS 80 HB2 0.06 0.10 0.08 -0.04 1.87 2.07 1ckvA12 LYS 80 HB3 0.04 -0.04 -0.06 -0.04 1.79 1.69 1ckvA12 LYS 80 HG2 0.07 -0.01 -0.12 -0.04 1.46 1.35 1ckvA12 LYS 80 HG3 0.14 -0.04 -0.49 -0.04 1.46 1.03 1ckvA12 LYS 80 HD2 0.15 0.00 -0.13 -0.04 1.69 1.67 1ckvA12 LYS 80 HD3 0.08 0.01 -0.09 -0.04 1.68 1.64 1ckvA12 LYS 80 HE2 0.12 -0.01 -0.10 -0.04 2.99 2.95 1ckvA12 LYS 80 HE3 0.19 -0.02 -0.09 -0.04 2.99 3.03 1ckvA12 ALA 81 H -0.01 0.28 0.16 -0.55 8.40 8.29 1ckvA12 ALA 81 HA -0.05 0.20 0.59 -0.75 4.34 4.32 1ckvA12 ALA 81 HB3 -0.07 -0.00 -0.23 -0.04 1.41 1.06 1ckvA12 ASN 82 H -0.03 0.19 0.11 -0.55 8.53 8.25 1ckvA12 ASN 82 HA -0.01 0.14 1.01 -0.75 4.76 5.16 1ckvA12 ASN 82 HB2 -0.00 0.03 0.00 -0.04 2.88 2.87 1ckvA12 ASN 82 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.79 1ckvA12 ASN 82 HD21 -0.01 0.02 0.28 -0.04 7.03 7.28 1ckvA12 ASN 82 HD22 -0.01 -0.02 0.15 -0.04 7.74 7.82 1ckvA12 GLY 83 H -0.00 0.27 0.07 -0.55 8.43 8.22 1ckvA12 GLY 83 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1ckvA12 GLY 83 HA3 0.00 0.14 0.61 -0.51 4.01 4.25 1ckvA12 LYS 84 H 0.00 0.58 -0.06 -0.55 8.42 8.39 1ckvA12 LYS 84 HA 0.02 0.07 0.31 -0.75 4.32 3.96 1ckvA12 LYS 84 HB2 0.05 0.12 0.13 -0.04 1.87 2.14 1ckvA12 LYS 84 HB3 0.03 0.04 0.11 -0.04 1.79 1.94 1ckvA12 LYS 84 HG2 0.04 0.05 -0.31 -0.04 1.46 1.20 1ckvA12 LYS 84 HG3 0.05 -0.01 -0.15 -0.04 1.46 1.30 1ckvA12 LYS 84 HD2 0.02 -0.01 -0.45 -0.04 1.69 1.21 1ckvA12 LYS 84 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1ckvA12 LYS 84 HE2 0.03 0.04 -0.08 -0.04 2.99 2.93 1ckvA12 LYS 84 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1ckvA12 ILE 85 H 0.04 0.81 0.30 -0.55 8.25 8.84 1ckvA12 ILE 85 HA 0.07 0.13 0.61 -0.75 4.18 4.23 1ckvA12 ILE 85 HB -0.16 0.04 0.05 -0.04 1.89 1.78 1ckvA12 ILE 85 HG12 0.09 -0.03 -0.71 -0.04 1.49 0.80 1ckvA12 ILE 85 HG13 -0.16 0.01 -0.21 -0.04 1.21 0.82 1ckvA12 ILE 85 HG23 -0.09 0.06 -0.44 -0.04 0.93 0.42 1ckvA12 ILE 85 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.60 1ckvA12 GLU 86 H 0.22 0.25 0.10 -0.55 8.60 8.63 1ckvA12 GLU 86 HA -0.07 -0.10 1.12 -0.75 4.29 4.48 1ckvA12 GLU 86 HB2 -0.18 0.14 -0.18 -0.04 2.09 1.83 1ckvA12 GLU 86 HB3 -0.06 -0.02 -0.16 -0.04 1.99 1.71 1ckvA12 GLU 86 HG2 -0.03 -0.04 0.13 -0.04 2.34 2.36 1ckvA12 GLU 86 HG3 -0.12 0.03 -0.14 -0.04 2.34 2.07 1ckvA12 VAL 87 H -0.34 0.24 0.23 -0.55 8.24 7.81 1ckvA12 VAL 87 HA -0.30 0.10 0.73 -0.75 4.13 3.90 1ckvA12 VAL 87 HB -1.22 -0.01 0.03 -0.04 2.12 0.87 1ckvA12 VAL 87 HG13 -0.41 0.01 -0.03 -0.04 0.97 0.49 1ckvA12 VAL 87 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1ckvA12 ASP 88 H -0.41 0.11 0.20 -0.55 8.40 7.75 1ckvA12 ASP 88 HA -0.43 0.15 0.69 -0.75 4.63 4.29 1ckvA12 ASP 88 HB2 -0.21 -0.14 0.07 -0.04 2.71 2.38 1ckvA12 ASP 88 HB3 -0.19 0.09 0.02 -0.04 2.70 2.58 1ckvA12 CYS 89 H -0.19 0.36 -0.10 -0.55 8.50 8.02 1ckvA12 CYS 89 HA 0.06 0.02 0.91 -0.75 4.58 4.81 1ckvA12 CYS 89 HB2 0.32 -0.04 -0.01 -0.04 2.97 3.20 1ckvA12 CYS 89 HB3 0.03 0.02 0.14 -0.04 2.97 3.13 1ckvA12 ASP 90 H -0.00 -0.06 -0.03 -0.55 8.40 7.76 1ckvA12 ASP 90 HA 0.02 0.10 0.23 -0.75 4.63 4.23 1ckvA12 ASP 90 HB2 -0.02 0.34 0.34 -0.04 2.71 3.33 1ckvA12 ASP 90 HB3 -0.04 -0.09 -0.28 -0.04 2.70 2.25 1ckvA12 GLU 91 H -0.03 0.12 -0.04 -0.55 8.60 8.10 1ckvA12 GLU 91 HA 0.01 0.24 0.56 -0.75 4.29 4.34 1ckvA12 GLU 91 HB2 0.02 -0.11 0.22 -0.04 2.09 2.17 1ckvA12 GLU 91 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 1ckvA12 GLU 91 HG2 -0.04 0.08 -0.04 -0.04 2.34 2.30 1ckvA12 GLU 91 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 1ckvA12 ILE 92 H 0.03 0.17 0.11 -0.55 8.25 8.02 1ckvA12 ILE 92 HA 0.12 0.13 0.45 -0.75 4.18 4.12 1ckvA12 ILE 92 HB 0.05 0.06 0.09 -0.04 1.89 2.05 1ckvA12 ILE 92 HG12 -0.17 0.01 -0.50 -0.04 1.49 0.79 1ckvA12 ILE 92 HG13 -0.32 0.01 -0.07 -0.04 1.21 0.79 1ckvA12 ILE 92 HG23 -0.07 -0.02 0.08 -0.04 0.93 0.88 1ckvA12 ILE 92 HD13 -0.96 0.02 -0.12 -0.04 0.88 -0.23 1ckvA12 SER 93 H 0.02 0.03 -0.17 -0.55 8.46 7.79 1ckvA12 SER 93 HA 0.13 0.09 0.05 -0.75 4.49 4.01 1ckvA12 SER 93 HB2 0.15 0.06 -0.22 -0.04 3.95 3.89 1ckvA12 SER 93 HB3 0.06 -0.06 -0.10 -0.04 3.93 3.79 1ckvA12 GLU 94 H 0.06 0.05 -1.24 -0.55 8.60 6.92 1ckvA12 GLU 94 HA 0.05 -0.05 0.38 -0.75 4.29 3.92 1ckvA12 GLU 94 HB2 0.04 0.31 0.25 -0.04 2.09 2.64 1ckvA12 GLU 94 HB3 0.03 -0.02 0.08 -0.04 1.99 2.03 1ckvA12 GLU 94 HG2 0.03 -0.17 0.06 -0.04 2.34 2.22 1ckvA12 GLU 94 HG3 0.02 0.09 0.14 -0.04 2.34 2.54 1ckvA12 LEU 95 H 0.06 0.38 0.13 -0.55 8.37 8.40 1ckvA12 LEU 95 HA 0.04 0.07 0.42 -0.75 4.35 4.13 1ckvA12 LEU 95 HB2 0.06 0.03 0.18 -0.04 1.64 1.87 1ckvA12 LEU 95 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 1ckvA12 LEU 95 HG 0.04 0.02 0.13 -0.04 1.64 1.79 1ckvA12 LEU 95 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1ckvA12 LEU 95 HD23 0.06 -0.02 0.03 -0.04 0.89 0.93 1ckvA12 LEU 96 H 0.10 0.59 -0.56 -0.55 8.37 7.96 1ckvA12 LEU 96 HA 0.11 0.13 0.72 -0.75 4.35 4.55 1ckvA12 LEU 96 HB2 0.06 0.11 -0.25 -0.04 1.64 1.51 1ckvA12 LEU 96 HB3 0.16 -0.03 -0.15 -0.04 1.64 1.58 1ckvA12 LEU 96 HG -0.03 -0.07 -0.12 -0.04 1.64 1.39 1ckvA12 LEU 96 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 1ckvA12 LEU 96 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.88 1ckvA12 GLY 97 H 0.10 0.33 -0.49 -0.55 8.43 7.82 1ckvA12 GLY 97 HA2 -0.16 -0.02 0.27 -0.51 4.01 3.59 1ckvA12 GLY 97 HA3 -0.47 0.01 0.67 -0.51 4.01 3.71 1ckvA12 ARG 98 H -0.02 0.20 0.25 -0.55 8.46 8.33 1ckvA12 ARG 98 HA 0.02 -0.13 0.46 -0.75 4.34 3.93 1ckvA12 ARG 98 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 1ckvA12 ARG 98 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 1ckvA12 ARG 98 HG2 -0.00 0.00 0.04 -0.04 1.67 1.66 1ckvA12 ARG 98 HG3 0.01 -0.07 0.11 -0.04 1.67 1.67 1ckvA12 ARG 98 HD2 0.02 -0.20 -0.17 -0.04 3.22 2.83 1ckvA12 ARG 98 HD3 0.00 0.11 0.15 -0.04 3.22 3.44 1ckvA12 GLN 99 H 0.03 0.04 0.13 -0.55 8.47 8.12 1ckvA12 GLN 99 HA 0.03 -0.02 0.35 -0.75 4.36 3.96 1ckvA12 GLN 99 HB2 -0.02 -0.04 -0.49 -0.04 2.15 1.56 1ckvA12 GLN 99 HB3 -0.02 0.04 0.23 -0.04 2.02 2.23 1ckvA12 GLN 99 HG2 0.01 0.02 0.12 -0.04 2.40 2.50 1ckvA12 GLN 99 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.31 1ckvA12 GLN 99 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1ckvA12 GLN 99 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1ckvA12 PHE 100 H 0.14 0.00 -0.39 -0.55 8.34 7.54 1ckvA12 PHE 100 HA -0.00 0.09 0.29 -0.75 4.62 4.24 1ckvA12 PHE 100 HB2 -0.00 0.32 -0.01 -0.04 3.15 3.41 1ckvA12 PHE 100 HB3 -0.01 -0.26 -0.09 -0.04 3.06 2.67 1ckvA12 PHE 100 HD2 -0.01 -0.00 -0.13 -0.04 7.28 7.10 1ckvA12 PHE 100 HE2 -0.01 0.14 0.00 -0.04 7.38 7.48 1ckvA12 PHE 100 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 1ckvA12 ASN 101 H 0.26 -0.01 0.03 -0.55 8.53 8.26 1ckvA12 ASN 101 HA 0.08 0.35 0.87 -0.75 4.76 5.30 1ckvA12 ASN 101 HB2 0.07 -0.05 0.16 -0.04 2.88 3.02 1ckvA12 ASN 101 HB3 0.01 -0.12 0.12 -0.04 2.79 2.76 1ckvA12 ASN 101 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 1ckvA12 ASN 101 HD22 0.05 0.04 -0.00 -0.04 7.74 7.80 1ckvA12 VAL 102 H -0.14 -0.04 0.09 -0.55 8.24 7.59 1ckvA12 VAL 102 HA -0.14 0.06 0.34 -0.75 4.13 3.63 1ckvA12 VAL 102 HB -0.06 0.34 0.14 -0.04 2.12 2.51 1ckvA12 VAL 102 HG13 -0.20 -0.01 -0.21 -0.04 0.97 0.52 1ckvA12 VAL 102 HG23 -0.31 -0.03 -0.18 -0.04 0.95 0.39 1ckvA12 TYR 103 H -0.13 0.24 0.09 -0.55 8.29 7.94 1ckvA12 TYR 103 HA -0.24 0.15 0.33 -0.75 4.56 4.04 1ckvA12 TYR 103 HB2 -0.11 -0.01 0.08 -0.04 3.06 2.97 1ckvA12 TYR 103 HB3 -0.13 0.10 -0.07 -0.04 2.98 2.85 1ckvA12 TYR 103 HD2 -0.06 -0.01 -0.02 -0.04 7.15 7.02 1ckvA12 TYR 103 HE2 0.02 0.12 -0.04 -0.04 6.85 6.91 1ckvA12 ASP 104 H -0.26 -0.13 -0.53 -0.55 8.40 6.93 1ckvA12 ASP 104 HA -0.25 0.10 0.28 -0.75 4.63 4.01 1ckvA12 ASP 104 HB2 -0.99 -0.05 0.05 -0.04 2.71 1.68 1ckvA12 ASP 104 HB3 -0.79 -0.01 -0.10 -0.04 2.70 1.75 1ckvA12 PHE 105 H -0.20 0.26 -0.59 -0.55 8.34 7.25 1ckvA12 PHE 105 HA -0.25 0.06 0.41 -0.75 4.62 4.09 1ckvA12 PHE 105 HB2 -0.23 -0.05 -0.01 -0.04 3.15 2.82 1ckvA12 PHE 105 HB3 -0.50 0.05 0.01 -0.04 3.06 2.58 1ckvA12 PHE 105 HD2 -0.35 -0.05 -0.11 -0.04 7.28 6.74 1ckvA12 PHE 105 HE2 0.07 0.01 -0.18 -0.04 7.38 7.23 1ckvA12 PHE 105 HZ 0.16 0.06 -0.21 -0.04 7.32 7.29 1ckvA12 LEU 106 H -0.24 0.41 -0.25 -0.55 8.37 7.75 1ckvA12 LEU 106 HA -0.51 0.12 0.74 -0.75 4.35 3.94 1ckvA12 LEU 106 HB2 -1.62 -0.01 -0.19 -0.04 1.64 -0.21 1ckvA12 LEU 106 HB3 -0.23 -0.04 0.05 -0.04 1.64 1.38 1ckvA12 LEU 106 HG -0.25 -0.01 0.04 -0.04 1.64 1.38 1ckvA12 LEU 106 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.70 1ckvA12 LEU 106 HD23 -0.00 -0.01 0.10 -0.04 0.89 0.93 1ckvA12 VAL 107 H -0.20 0.15 -0.20 -0.55 8.24 7.44 1ckvA12 VAL 107 HA -0.14 0.12 0.59 -0.75 4.13 3.95 1ckvA12 VAL 107 HB -0.10 -0.11 -0.24 -0.04 2.12 1.64 1ckvA12 VAL 107 HG13 -0.10 0.00 -0.01 -0.04 0.97 0.82 1ckvA12 VAL 107 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.75 1ckvA12 ASP 108 H -0.13 -0.01 -0.02 -0.55 8.40 7.69 1ckvA12 ASP 108 HA -0.11 0.21 0.42 -0.75 4.63 4.40 1ckvA12 ASP 108 HB2 -0.07 -0.10 -0.14 -0.04 2.71 2.37 1ckvA12 ASP 108 HB3 -0.06 0.00 0.16 -0.04 2.70 2.76 1ckvA12 VAL 109 H -0.15 -0.01 -0.07 -0.55 8.24 7.46 1ckvA12 VAL 109 HA -0.09 0.01 0.41 -0.75 4.13 3.70 1ckvA12 VAL 109 HB -0.10 -0.07 0.22 -0.04 2.12 2.13 1ckvA12 VAL 109 HG13 -0.17 -0.02 0.04 -0.04 0.97 0.77 1ckvA12 VAL 109 HG23 -0.20 0.00 -0.15 -0.04 0.95 0.56 1ckvA12 SER 110 H -0.09 -0.03 0.24 -0.55 8.46 8.04 1ckvA12 SER 110 HA -0.11 0.10 0.41 -0.75 4.49 4.14 1ckvA12 SER 110 HB2 -0.17 0.09 -0.01 -0.04 3.95 3.82 1ckvA12 SER 110 HB3 -0.24 0.01 0.07 -0.04 3.93 3.72 1ckvA12 SER 111 H -0.09 0.32 0.01 -0.55 8.46 8.15 1ckvA12 SER 111 HA -0.09 0.15 0.32 -0.75 4.49 4.12 1ckvA12 SER 111 HB2 -0.08 -0.09 -0.40 -0.04 3.95 3.33 1ckvA12 SER 111 HB3 -0.11 -0.09 -0.06 -0.04 3.93 3.63 1ckvA12 THR 112 H -0.07 0.18 -0.02 -0.55 8.28 7.82 1ckvA12 THR 112 HA -0.05 -0.09 0.53 -0.75 4.39 4.03 1ckvA12 THR 112 HB -0.05 0.08 0.05 -0.04 4.32 4.36 1ckvA12 THR 112 HG23 -0.06 -0.07 0.11 -0.04 1.22 1.16 1ckvA12 ILE 113 H -0.06 0.01 0.12 -0.55 8.25 7.77 1ckvA12 ILE 113 HA 0.01 -0.02 0.52 -0.75 4.18 3.94 1ckvA12 ILE 113 HB -0.05 -0.10 0.30 -0.04 1.89 1.99 1ckvA12 ILE 113 HG12 -0.08 -0.11 0.09 -0.04 1.49 1.35 1ckvA12 ILE 113 HG13 -0.07 0.01 0.07 -0.04 1.21 1.18 1ckvA12 ILE 113 HG23 -0.02 0.01 0.01 -0.04 0.93 0.88 1ckvA12 ILE 113 HD13 -0.01 0.01 0.06 -0.04 0.88 0.89 1ckvA12 GLY 114 H 0.08 0.08 0.26 -0.55 8.43 8.30 1ckvA12 GLY 114 HA2 0.05 0.04 0.54 -0.51 4.01 4.13 1ckvA12 GLY 114 HA3 0.07 0.08 0.60 -0.51 4.01 4.25 1ckvA12 ARG 115 H 0.08 0.50 0.29 -0.55 8.46 8.77 1ckvA12 ARG 115 HA 0.18 0.09 0.68 -0.75 4.34 4.54 1ckvA12 ARG 115 HB2 0.03 0.03 0.14 -0.04 1.90 2.05 1ckvA12 ARG 115 HB3 0.12 -0.09 0.17 -0.04 1.80 1.96 1ckvA12 ARG 115 HG2 0.17 0.06 -0.10 -0.04 1.67 1.75 1ckvA12 ARG 115 HG3 0.12 0.02 0.05 -0.04 1.67 1.81 1ckvA12 ARG 115 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1ckvA12 ARG 115 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1ckvA12 ALA 116 H 0.20 0.21 0.25 -0.55 8.40 8.51 1ckvA12 ALA 116 HA 0.21 0.25 0.85 -0.75 4.34 4.89 1ckvA12 ALA 116 HB3 0.35 0.00 -0.03 -0.04 1.41 1.69 1ckvA12 TYR 117 H -0.03 0.62 0.23 -0.55 8.29 8.55 1ckvA12 TYR 117 HA 0.19 0.11 0.93 -0.75 4.56 5.03 1ckvA12 TYR 117 HB2 0.08 0.03 0.06 -0.04 3.06 3.19 1ckvA12 TYR 117 HB3 0.09 0.00 -0.13 -0.04 2.98 2.90 1ckvA12 TYR 117 HD2 0.05 0.09 -0.09 -0.04 7.15 7.15 1ckvA12 TYR 117 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1ckvA12 THR 118 H -0.00 0.14 0.08 -0.55 8.28 7.95 1ckvA12 THR 118 HA -0.11 0.07 0.58 -0.75 4.39 4.19 1ckvA12 THR 118 HB -0.66 -0.04 -0.06 -0.04 4.32 3.52 1ckvA12 THR 118 HG23 -0.32 0.02 -0.10 -0.04 1.22 0.78 1ckvA12 LEU 119 H -0.04 0.13 -0.14 -0.55 8.37 7.78 1ckvA12 LEU 119 HA 0.03 0.01 0.44 -0.75 4.35 4.08 1ckvA12 LEU 119 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 1ckvA12 LEU 119 HB3 0.14 0.17 -0.27 -0.04 1.64 1.65 1ckvA12 LEU 119 HG -0.02 0.16 0.11 -0.04 1.64 1.85 1ckvA12 LEU 119 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1ckvA12 LEU 119 HD23 0.14 0.00 -0.07 -0.04 0.89 0.93 1ckvA12 GLY 120 H 0.01 0.14 0.06 -0.55 8.43 8.09 1ckvA12 GLY 120 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 1ckvA12 GLY 120 HA3 -0.01 0.05 0.43 -0.51 4.01 3.98 1ckvA12 ASN 121 H -0.03 0.24 0.20 -0.55 8.53 8.40 1ckvA12 ASN 121 HA -0.02 0.12 0.88 -0.75 4.76 4.99 1ckvA12 ASN 121 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.81 1ckvA12 ASN 121 HB3 -0.03 -0.01 0.24 -0.04 2.79 2.94 1ckvA12 ASN 121 HD21 -0.07 -0.06 0.04 -0.04 7.03 6.90 1ckvA12 ASN 121 HD22 -0.06 0.05 -0.07 -0.04 7.74 7.62 1ckvA12 LYS 122 H -0.03 0.11 -0.16 -0.55 8.42 7.78 1ckvA12 LYS 122 HA -0.33 -0.23 0.53 -0.75 4.32 3.53 1ckvA12 LYS 122 HB2 -0.12 0.06 -0.23 -0.04 1.87 1.54 1ckvA12 LYS 122 HB3 -0.19 0.04 -0.06 -0.04 1.79 1.54 1ckvA12 LYS 122 HG2 -0.23 -0.00 -0.02 -0.04 1.46 1.16 1ckvA12 LYS 122 HG3 -0.19 -0.31 0.25 -0.04 1.46 1.17 1ckvA12 LYS 122 HD2 -0.10 0.07 0.18 -0.04 1.69 1.80 1ckvA12 LYS 122 HD3 -0.10 -0.03 0.06 -0.04 1.68 1.57 1ckvA12 LYS 122 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 1ckvA12 LYS 122 HE3 -0.12 -0.05 0.03 -0.04 2.99 2.81 1ckvA12 PHE 123 H -0.92 0.22 0.17 -0.55 8.34 7.26 1ckvA12 PHE 123 HA -0.31 0.19 0.86 -0.75 4.62 4.60 1ckvA12 PHE 123 HB2 -0.26 0.04 -0.25 -0.04 3.15 2.63 1ckvA12 PHE 123 HB3 -0.31 -0.11 -0.13 -0.04 3.06 2.47 1ckvA12 PHE 123 HD2 -0.62 -0.04 -0.15 -0.04 7.28 6.43 1ckvA12 PHE 123 HE2 -1.34 -0.06 -0.13 -0.04 7.38 5.81 1ckvA12 PHE 123 HZ -0.42 -0.09 -0.09 -0.04 7.32 6.67 1ckvA12 THR 124 H -0.54 0.56 0.23 -0.55 8.28 7.97 1ckvA12 THR 124 HA -0.19 -0.02 1.08 -0.75 4.39 4.51 1ckvA12 THR 124 HB -1.15 0.06 0.14 -0.04 4.32 3.33 1ckvA12 THR 124 HG23 0.08 0.04 -0.25 -0.04 1.22 1.04 1ckvA12 ILE 125 H 0.00 0.47 0.45 -0.55 8.25 8.62 1ckvA12 ILE 125 HA 0.14 0.39 1.01 -0.75 4.18 4.97 1ckvA12 ILE 125 HB 0.14 -0.00 -0.17 -0.04 1.89 1.82 1ckvA12 ILE 125 HG12 0.44 0.00 -0.20 -0.04 1.49 1.69 1ckvA12 ILE 125 HG13 0.16 -0.16 -0.23 -0.04 1.21 0.94 1ckvA12 ILE 125 HG23 0.26 -0.03 -0.47 -0.04 0.93 0.65 1ckvA12 ILE 125 HD13 0.08 -0.05 -0.19 -0.04 0.88 0.68 1ckvA12 THR 126 H 0.16 0.83 0.32 -0.55 8.28 9.04 1ckvA12 THR 126 HA 0.07 0.07 0.86 -0.75 4.39 4.64 1ckvA12 THR 126 HB 0.17 0.05 0.06 -0.04 4.32 4.56 1ckvA12 THR 126 HG23 0.07 -0.03 0.06 -0.04 1.22 1.27 1ckvA12 SER 127 H 0.03 0.26 0.30 -0.55 8.46 8.50 1ckvA12 SER 127 HA 0.00 0.06 0.64 -0.75 4.49 4.44 1ckvA12 SER 127 HB2 0.02 -0.11 -0.32 -0.04 3.95 3.49 1ckvA12 SER 127 HB3 -0.00 0.15 -0.24 -0.04 3.93 3.80 1ckvA12 GLU 128 H 0.00 -0.07 0.18 -0.55 8.60 8.17 1ckvA12 GLU 128 HA -0.02 0.23 0.92 -0.75 4.29 4.67 1ckvA12 GLU 128 HB2 0.00 0.03 0.14 -0.04 2.09 2.23 1ckvA12 GLU 128 HB3 -0.01 -0.15 0.17 -0.04 1.99 1.97 1ckvA12 GLU 128 HG2 -0.00 0.18 0.06 -0.04 2.34 2.54 1ckvA12 GLU 128 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 1ckvA12 LEU 129 H -0.02 0.10 0.11 -0.55 8.37 8.01 1ckvA12 LEU 129 HA -0.03 -0.09 0.42 -0.75 4.35 3.90 1ckvA12 LEU 129 HB2 -0.03 0.17 -0.36 -0.04 1.64 1.38 1ckvA12 LEU 129 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.65 1ckvA12 LEU 129 HG -0.03 -0.10 0.04 -0.04 1.64 1.51 1ckvA12 LEU 129 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1ckvA12 LEU 129 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1ckvA12 MET 130 H -0.03 0.10 0.06 -0.55 8.47 8.06 1ckvA12 MET 130 HA -0.06 0.29 0.82 -0.75 4.52 4.83 1ckvA12 MET 130 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 1ckvA12 MET 130 HB3 -0.04 0.04 0.16 -0.04 2.03 2.15 1ckvA12 MET 130 HG2 -0.05 0.04 -0.08 -0.04 2.63 2.50 1ckvA12 MET 130 HG3 -0.04 0.06 -0.48 -0.04 2.56 2.05 1ckvA12 MET 130 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1ckvA12 GLY 131 H -0.04 -0.07 -0.18 -0.55 8.43 7.60 1ckvA12 GLY 131 HA2 -0.03 -0.07 0.32 -0.51 4.01 3.73 1ckvA12 GLY 131 HA3 -0.02 0.32 0.89 -0.51 4.01 4.68 1ckvA12 LEU 132 H -0.02 0.02 0.11 -0.55 8.37 7.93 1ckvA12 LEU 132 HA -0.01 0.31 0.83 -0.75 4.35 4.72 1ckvA12 LEU 132 HB2 -0.02 -0.12 0.13 -0.04 1.64 1.59 1ckvA12 LEU 132 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1ckvA12 LEU 132 HG -0.01 0.28 -0.05 -0.04 1.64 1.81 1ckvA12 LEU 132 HD13 -0.02 -0.06 -0.15 -0.04 0.93 0.66 1ckvA12 LEU 132 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1ckvA12 ASP 133 H -0.03 0.05 0.18 -0.55 8.40 8.06 1ckvA12 ASP 133 HA -0.04 -0.06 0.34 -0.75 4.63 4.12 1ckvA12 ASP 133 HB2 -0.00 0.31 0.05 -0.04 2.71 3.03 1ckvA12 ASP 133 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.83 1ckvA12 ARG 134 H -0.01 -0.09 -0.37 -0.55 8.46 7.44 1ckvA12 ARG 134 HA 0.02 0.20 0.44 -0.75 4.34 4.25 1ckvA12 ARG 134 HB2 -0.00 -0.07 0.05 -0.04 1.90 1.84 1ckvA12 ARG 134 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1ckvA12 ARG 134 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1ckvA12 ARG 134 HG3 0.02 0.04 -0.01 -0.04 1.67 1.69 1ckvA12 ARG 134 HD2 0.02 0.07 0.04 -0.04 3.22 3.31 1ckvA12 ARG 134 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1ckvA12 LYS 135 H -0.03 -0.03 -0.07 -0.55 8.42 7.75 1ckvA12 LYS 135 HA 0.07 0.33 0.83 -0.75 4.32 4.80 1ckvA12 LYS 135 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 1ckvA12 LYS 135 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 1ckvA12 LYS 135 HG2 0.08 0.04 -0.03 -0.04 1.46 1.50 1ckvA12 LYS 135 HG3 0.05 0.06 -0.37 -0.04 1.46 1.16 1ckvA12 LYS 135 HD2 0.00 -0.11 -0.04 -0.04 1.69 1.50 1ckvA12 LYS 135 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1ckvA12 LYS 135 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1ckvA12 LYS 135 HE3 0.03 0.03 -0.03 -0.04 2.99 2.99 1ckvA12 LEU 136 H -0.07 0.14 -0.66 -0.55 8.37 7.23 1ckvA12 LEU 136 HA -0.24 0.21 0.57 -0.75 4.35 4.14 1ckvA12 LEU 136 HB2 -0.08 -0.19 0.04 -0.04 1.64 1.37 1ckvA12 LEU 136 HB3 -0.07 0.02 0.14 -0.04 1.64 1.69 1ckvA12 LEU 136 HG -0.10 -0.01 0.11 -0.04 1.64 1.61 1ckvA12 LEU 136 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.77 1ckvA12 LEU 136 HD23 -0.06 0.01 0.06 -0.04 0.89 0.86 1ckvA12 GLU 137 H -0.09 0.09 0.08 -0.55 8.60 8.12 1ckvA12 GLU 137 HA -0.07 0.06 0.30 -0.75 4.29 3.83 1ckvA12 GLU 137 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 1ckvA12 GLU 137 HB3 -0.04 -0.00 0.12 -0.04 1.99 2.03 1ckvA12 GLU 137 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.31 1ckvA12 GLU 137 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.20 1ckvA12 ASP 138 H -0.01 -0.07 -0.69 -0.55 8.40 7.07 1ckvA12 ASP 138 HA 0.05 0.15 0.91 -0.75 4.63 4.99 1ckvA12 ASP 138 HB2 0.06 0.03 0.02 -0.04 2.71 2.78 1ckvA12 ASP 138 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.64 1ckvA12 TYR 139 H 0.10 0.30 0.14 -0.55 8.29 8.27 1ckvA12 TYR 139 HA 0.01 0.12 0.46 -0.75 4.56 4.39 1ckvA12 TYR 139 HB2 -0.02 -0.09 0.15 -0.04 3.06 3.07 1ckvA12 TYR 139 HB3 -0.04 0.10 -0.50 -0.04 2.98 2.50 1ckvA12 TYR 139 HD2 -0.08 -0.03 -0.17 -0.04 7.15 6.83 1ckvA12 TYR 139 HE2 -0.05 -0.04 -0.11 -0.04 6.85 6.61 1ckvA12 HIS 140 H -0.05 0.22 0.09 -0.55 8.41 8.13 1ckvA12 HIS 140 HA -0.46 0.05 0.58 -0.75 4.63 4.04 1ckvA12 HIS 140 HB2 -0.08 -0.05 -0.03 -0.04 3.26 3.07 1ckvA12 HIS 140 HB3 -0.11 0.07 -0.02 -0.04 3.20 3.10 1ckvA12 HIS 140 HD2 -0.10 -0.04 0.08 -0.04 6.97 6.86 1ckvA12 HIS 140 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.63 1ckvA12 ALA 141 H -0.27 0.13 0.03 -0.55 8.40 7.73 1ckvA12 ALA 141 HA -0.04 0.21 0.57 -0.75 4.34 4.33 1ckvA12 ALA 141 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38