============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 1.287 8.962 3.358 -99.200 -91.000 HIS 11 0.900 4.212 -13.823 -0.800 -99.200 -91.000 TYR 30 0.840 10.294 7.634 1.190 -99.200 -91.000 TYR 39 0.840 8.865 -7.264 6.912 -99.200 -91.000 PHE 51 1.000 13.236 0.706 12.238 -99.200 -91.000 PHE 55 1.000 2.220 -0.514 7.947 -99.200 -91.000 TYR 56 0.840 -2.621 6.114 7.493 -99.200 -91.000 HIS 59 0.900 -0.344 -8.654 5.948 -99.200 -91.000 TYR 64 0.840 2.110 -17.117 10.589 -99.200 -91.000 HIS 70 0.900 -2.340 -2.674 13.853 -99.200 -91.000 PHE 73 1.000 -9.363 -9.973 6.614 -99.200 -91.000 HIS 88 0.900 -9.507 -9.665 0.533 -99.200 -91.000 TRP 90 1.040 -6.232 -12.946 -2.897 -99.200 -91.000 TRP6 90 1.020 -4.394 -14.277 -3.543 -99.200 -91.000 TRP 94 1.040 -11.141 -11.102 -17.554 -99.200 -91.000 TRP6 94 1.020 -9.588 -10.215 -19.093 -99.200 -91.000 PHE 104 1.000 -12.847 -0.810 -2.300 -99.200 -91.000 PHE 113 1.000 -4.945 -4.737 -8.642 -99.200 -91.000 HIS 115 0.900 -4.577 -11.768 -9.126 -99.200 -91.000 HIS 117 0.900 3.988 -12.325 -11.690 -99.200 -91.000 PHE 129 1.000 -10.197 -1.391 -10.559 -99.200 -91.000 TYR 140 0.840 10.955 1.253 -4.066 -99.200 -91.000 PHE 152 1.000 -0.872 8.070 -7.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kknA12 VAL 1 H 0.02 0.00 0.13 -0.55 8.24 7.83 2kknA12 VAL 1 HA 0.02 0.23 0.43 -0.75 4.13 4.06 2kknA12 VAL 1 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2kknA12 VAL 1 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 2kknA12 VAL 1 HG23 0.01 -0.03 0.05 -0.04 0.95 0.94 2kknA12 LYS 2 H 0.05 0.56 0.34 -0.55 8.42 8.81 2kknA12 LYS 2 HA 0.02 0.24 0.92 -0.75 4.32 4.75 2kknA12 LYS 2 HB2 0.18 -0.07 0.10 -0.04 1.87 2.04 2kknA12 LYS 2 HB3 0.11 0.01 0.00 -0.04 1.79 1.88 2kknA12 LYS 2 HG2 0.05 0.11 -0.00 -0.04 1.46 1.57 2kknA12 LYS 2 HG3 0.07 -0.03 -0.09 -0.04 1.46 1.38 2kknA12 LYS 2 HD2 0.21 -0.06 -0.04 -0.04 1.69 1.76 2kknA12 LYS 2 HD3 0.22 0.04 -0.04 -0.04 1.68 1.86 2kknA12 LYS 2 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 2kknA12 LYS 2 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 2kknA12 ARG 3 H -0.06 0.20 0.11 -0.55 8.46 8.17 2kknA12 ARG 3 HA 0.01 0.18 1.00 -0.75 4.34 4.79 2kknA12 ARG 3 HB2 0.22 -0.02 0.12 -0.04 1.90 2.17 2kknA12 ARG 3 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.70 2kknA12 ARG 3 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.59 2kknA12 ARG 3 HG3 0.08 -0.02 -0.52 -0.04 1.67 1.16 2kknA12 ARG 3 HD2 0.19 0.08 -0.11 -0.04 3.22 3.35 2kknA12 ARG 3 HD3 0.41 -0.01 -0.11 -0.04 3.22 3.46 2kknA12 PHE 4 H 0.11 0.85 0.26 -0.55 8.34 9.01 2kknA12 PHE 4 HA -0.01 0.42 0.93 -0.75 4.62 5.20 2kknA12 PHE 4 HB2 -0.09 0.05 0.08 -0.04 3.15 3.15 2kknA12 PHE 4 HB3 -0.04 -0.02 -0.22 -0.04 3.06 2.75 2kknA12 PHE 4 HD2 0.01 0.00 -0.29 -0.04 7.28 6.97 2kknA12 PHE 4 HE2 0.15 -0.00 -0.13 -0.04 7.38 7.35 2kknA12 PHE 4 HZ 0.08 0.03 -0.09 -0.04 7.32 7.30 2kknA12 LEU 5 H 0.04 0.85 0.44 -0.55 8.37 9.15 2kknA12 LEU 5 HA -0.08 0.10 0.92 -0.75 4.35 4.54 2kknA12 LEU 5 HB2 0.24 0.03 0.10 -0.04 1.64 1.96 2kknA12 LEU 5 HB3 0.17 0.02 0.27 -0.04 1.64 2.06 2kknA12 LEU 5 HG 0.12 -0.07 -0.33 -0.04 1.64 1.31 2kknA12 LEU 5 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2kknA12 LEU 5 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 2kknA12 LEU 6 H 0.08 0.68 0.37 -0.55 8.37 8.95 2kknA12 LEU 6 HA 0.07 0.23 1.03 -0.75 4.35 4.92 2kknA12 LEU 6 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.53 2kknA12 LEU 6 HB3 0.06 0.01 0.19 -0.04 1.64 1.86 2kknA12 LEU 6 HG 0.04 -0.06 -0.34 -0.04 1.64 1.23 2kknA12 LEU 6 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 2kknA12 LEU 6 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2kknA12 ILE 7 H 0.08 0.76 0.33 -0.55 8.25 8.88 2kknA12 ILE 7 HA 0.06 0.09 0.95 -0.75 4.18 4.53 2kknA12 ILE 7 HB 0.01 0.01 0.01 -0.04 1.89 1.87 2kknA12 ILE 7 HG12 0.15 0.30 0.15 -0.04 1.49 2.06 2kknA12 ILE 7 HG13 0.10 -0.21 0.26 -0.04 1.21 1.33 2kknA12 ILE 7 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 2kknA12 ILE 7 HD13 0.20 -0.02 -0.03 -0.04 0.88 1.00 2kknA12 SER 8 H 0.03 0.15 0.04 -0.55 8.46 8.14 2kknA12 SER 8 HA -0.03 0.08 0.22 -0.75 4.49 4.01 2kknA12 SER 8 HB2 -0.01 -0.01 -0.21 -0.04 3.95 3.68 2kknA12 SER 8 HB3 -0.05 -0.01 -0.21 -0.04 3.93 3.62 2kknA12 ASP 9 H -0.07 0.16 -0.03 -0.55 8.40 7.92 2kknA12 ASP 9 HA -0.16 0.08 0.35 -0.75 4.63 4.15 2kknA12 ASP 9 HB2 -0.10 0.03 0.04 -0.04 2.71 2.64 2kknA12 ASP 9 HB3 -0.05 -0.06 0.10 -0.04 2.70 2.65 2kknA12 SER 10 H -0.27 0.82 0.44 -0.55 8.46 8.91 2kknA12 SER 10 HA -0.12 0.01 0.86 -0.75 4.49 4.49 2kknA12 SER 10 HB2 -0.26 0.36 0.26 -0.04 3.95 4.28 2kknA12 SER 10 HB3 -0.24 -0.19 0.09 -0.04 3.93 3.54 2kknA12 HIS 11 H -0.02 0.11 0.05 -0.55 8.41 8.00 2kknA12 HIS 11 HA 0.01 0.28 0.80 -0.75 4.63 4.96 2kknA12 HIS 11 HB2 0.00 -0.02 0.02 -0.04 3.26 3.22 2kknA12 HIS 11 HB3 0.02 -0.07 0.16 -0.04 3.20 3.26 2kknA12 HIS 11 HD2 -0.01 -0.04 -0.26 -0.04 6.97 6.62 2kknA12 HIS 11 HE1 0.09 -0.01 -0.04 -0.04 7.75 7.75 2kknA12 VAL 12 H -0.06 0.27 0.02 -0.55 8.24 7.93 2kknA12 VAL 12 HA 0.07 0.46 0.92 -0.75 4.13 4.83 2kknA12 VAL 12 HB -0.05 -0.07 0.10 -0.04 2.12 2.06 2kknA12 VAL 12 HG13 0.20 0.03 -0.01 -0.04 0.97 1.14 2kknA12 VAL 12 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.70 2kknA12 PRO 13 HA 0.08 0.35 0.46 -0.51 4.44 4.82 2kknA12 PRO 13 HB2 0.07 0.08 0.13 -0.04 2.28 2.51 2kknA12 PRO 13 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 2kknA12 PRO 13 HG2 0.08 0.08 -0.02 -0.04 2.03 2.13 2kknA12 PRO 13 HG3 0.08 0.02 0.03 -0.04 2.03 2.12 2kknA12 PRO 13 HD2 0.15 0.10 0.12 -0.04 3.68 4.01 2kknA12 PRO 13 HD3 0.15 0.03 0.30 -0.04 3.65 4.09 2kknA12 VAL 14 H 0.11 0.04 -0.37 -0.55 8.24 7.47 2kknA12 VAL 14 HA 0.09 0.03 0.28 -0.75 4.13 3.77 2kknA12 VAL 14 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 2kknA12 VAL 14 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 2kknA12 VAL 14 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 2kknA12 ARG 15 H 0.08 0.34 0.10 -0.55 8.46 8.42 2kknA12 ARG 15 HA 0.02 0.22 0.72 -0.75 4.34 4.55 2kknA12 ARG 15 HB2 -0.01 0.01 -0.19 -0.04 1.90 1.67 2kknA12 ARG 15 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.69 2kknA12 ARG 15 HG2 -0.02 -0.03 0.16 -0.04 1.67 1.74 2kknA12 ARG 15 HG3 -0.00 0.05 0.12 -0.04 1.67 1.80 2kknA12 ARG 15 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2kknA12 ARG 15 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 2kknA12 MET 16 H 0.06 0.21 -0.12 -0.55 8.47 8.08 2kknA12 MET 16 HA 0.03 0.15 0.77 -0.75 4.52 4.71 2kknA12 MET 16 HB2 0.05 0.09 -0.22 -0.04 2.15 2.03 2kknA12 MET 16 HB3 0.07 -0.13 -0.18 -0.04 2.03 1.75 2kknA12 MET 16 HG2 0.02 -0.08 -0.34 -0.04 2.63 2.19 2kknA12 MET 16 HG3 0.02 0.08 0.01 -0.04 2.56 2.63 2kknA12 MET 16 HE3 -0.01 -0.06 -0.08 -0.04 2.10 1.90 2kknA12 ALA 17 H 0.02 0.20 0.08 -0.55 8.40 8.16 2kknA12 ALA 17 HA 0.05 0.16 0.89 -0.75 4.34 4.69 2kknA12 ALA 17 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 2kknA12 SER 18 H 0.02 0.01 -0.06 -0.55 8.46 7.88 2kknA12 SER 18 HA 0.01 0.21 0.89 -0.75 4.49 4.85 2kknA12 SER 18 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 2kknA12 SER 18 HB3 0.01 0.03 0.21 -0.04 3.93 4.13 2kknA12 LEU 19 H 0.02 0.28 -0.09 -0.55 8.37 8.03 2kknA12 LEU 19 HA -0.02 0.32 0.93 -0.75 4.35 4.81 2kknA12 LEU 19 HB2 -0.05 -0.07 -0.13 -0.04 1.64 1.35 2kknA12 LEU 19 HB3 0.03 -0.00 0.02 -0.04 1.64 1.64 2kknA12 LEU 19 HG -0.09 0.06 0.00 -0.04 1.64 1.57 2kknA12 LEU 19 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.42 2kknA12 LEU 19 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.58 2kknA12 PRO 20 HA -0.02 0.02 0.32 -0.51 4.44 4.26 2kknA12 PRO 20 HB2 -0.10 -0.10 0.15 -0.04 2.28 2.19 2kknA12 PRO 20 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 2kknA12 PRO 20 HG2 -0.03 0.07 0.13 -0.04 2.03 2.16 2kknA12 PRO 20 HG3 -0.00 0.12 0.13 -0.04 2.03 2.24 2kknA12 PRO 20 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 2kknA12 PRO 20 HD3 -0.01 0.41 0.22 -0.04 3.65 4.23 2kknA12 ASP 21 H -0.01 0.20 0.21 -0.55 8.40 8.25 2kknA12 ASP 21 HA -0.03 0.14 0.52 -0.75 4.63 4.50 2kknA12 ASP 21 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 2kknA12 ASP 21 HB3 -0.02 0.04 0.07 -0.04 2.70 2.75 2kknA12 GLU 22 H -0.03 0.08 -0.21 -0.55 8.60 7.90 2kknA12 GLU 22 HA -0.02 0.11 0.34 -0.75 4.29 3.96 2kknA12 GLU 22 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.00 2kknA12 GLU 22 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 2kknA12 GLU 22 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2kknA12 GLU 22 HG3 -0.00 -0.13 0.08 -0.04 2.34 2.24 2kknA12 ILE 23 H -0.10 0.25 -0.45 -0.55 8.25 7.40 2kknA12 ILE 23 HA -0.14 0.14 0.55 -0.75 4.18 3.97 2kknA12 ILE 23 HB -0.27 -0.02 0.05 -0.04 1.89 1.62 2kknA12 ILE 23 HG12 -0.20 -0.00 0.00 -0.04 1.49 1.25 2kknA12 ILE 23 HG13 -0.84 0.01 -0.04 -0.04 1.21 0.29 2kknA12 ILE 23 HG23 -0.08 0.03 -0.21 -0.04 0.93 0.63 2kknA12 ILE 23 HD13 -0.38 0.01 -0.03 -0.04 0.88 0.44 2kknA12 LEU 24 H -0.06 0.25 -0.18 -0.55 8.37 7.83 2kknA12 LEU 24 HA -0.07 0.08 0.44 -0.75 4.35 4.05 2kknA12 LEU 24 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 2kknA12 LEU 24 HB3 -0.07 0.08 0.16 -0.04 1.64 1.77 2kknA12 LEU 24 HG -0.25 0.02 -0.06 -0.04 1.64 1.32 2kknA12 LEU 24 HD13 -0.20 -0.01 0.02 -0.04 0.93 0.71 2kknA12 LEU 24 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 2kknA12 ASN 25 H -0.05 0.51 -0.22 -0.55 8.53 8.22 2kknA12 ASN 25 HA -0.01 0.10 0.54 -0.75 4.76 4.64 2kknA12 ASN 25 HB2 -0.03 0.13 0.06 -0.04 2.88 2.99 2kknA12 ASN 25 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.76 2kknA12 ASN 25 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.90 2kknA12 ASN 25 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.52 2kknA12 SER 26 H -0.04 0.21 -0.67 -0.55 8.46 7.41 2kknA12 SER 26 HA -0.22 0.00 0.41 -0.75 4.49 3.93 2kknA12 SER 26 HB2 0.08 0.30 0.14 -0.04 3.95 4.43 2kknA12 SER 26 HB3 0.17 -0.07 0.13 -0.04 3.93 4.12 2kknA12 LEU 27 H -0.00 0.27 -0.66 -0.55 8.37 7.44 2kknA12 LEU 27 HA 0.10 0.07 0.48 -0.75 4.35 4.24 2kknA12 LEU 27 HB2 0.03 0.18 0.07 -0.04 1.64 1.87 2kknA12 LEU 27 HB3 0.27 -0.01 -0.08 -0.04 1.64 1.78 2kknA12 LEU 27 HG -0.11 -0.04 0.08 -0.04 1.64 1.54 2kknA12 LEU 27 HD13 0.12 -0.03 0.05 -0.04 0.93 1.03 2kknA12 LEU 27 HD23 -0.06 0.03 0.08 -0.04 0.89 0.90 2kknA12 LYS 28 H 0.03 0.29 -0.36 -0.55 8.42 7.82 2kknA12 LYS 28 HA 0.04 0.22 0.65 -0.75 4.32 4.47 2kknA12 LYS 28 HB2 0.08 -0.05 0.04 -0.04 1.87 1.89 2kknA12 LYS 28 HB3 -0.00 0.10 0.13 -0.04 1.79 1.98 2kknA12 LYS 28 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 2kknA12 LYS 28 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 2kknA12 LYS 28 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2kknA12 LYS 28 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2kknA12 LYS 28 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2kknA12 LYS 28 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2kknA12 GLU 29 H -0.13 0.02 -0.09 -0.55 8.60 7.85 2kknA12 GLU 29 HA -0.17 0.03 0.39 -0.75 4.29 3.78 2kknA12 GLU 29 HB2 -0.83 -0.00 0.21 -0.04 2.09 1.42 2kknA12 GLU 29 HB3 -0.68 -0.05 -0.00 -0.04 1.99 1.22 2kknA12 GLU 29 HG2 -0.18 -0.01 -0.02 -0.04 2.34 2.09 2kknA12 GLU 29 HG3 -0.18 0.11 -0.02 -0.04 2.34 2.20 2kknA12 TYR 30 H -0.17 0.57 0.03 -0.55 8.29 8.16 2kknA12 TYR 30 HA -0.02 0.03 0.50 -0.75 4.56 4.31 2kknA12 TYR 30 HB2 0.00 0.07 0.11 -0.04 3.06 3.20 2kknA12 TYR 30 HB3 -0.05 0.31 0.13 -0.04 2.98 3.33 2kknA12 TYR 30 HD2 0.02 0.04 -0.06 -0.04 7.15 7.11 2kknA12 TYR 30 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 2kknA12 ASP 31 H 0.03 0.09 0.31 -0.55 8.40 8.28 2kknA12 ASP 31 HA -0.02 0.30 0.72 -0.75 4.63 4.88 2kknA12 ASP 31 HB2 -0.05 0.01 0.21 -0.04 2.71 2.84 2kknA12 ASP 31 HB3 -0.02 0.06 0.11 -0.04 2.70 2.82 2kknA12 GLY 32 H -0.14 0.25 -0.04 -0.55 8.43 7.96 2kknA12 GLY 32 HA2 -0.18 0.21 0.57 -0.51 4.01 4.09 2kknA12 GLY 32 HA3 -1.14 -0.08 0.29 -0.51 4.01 2.57 2kknA12 VAL 33 H 0.10 0.44 0.24 -0.55 8.24 8.48 2kknA12 VAL 33 HA 0.15 0.10 1.05 -0.75 4.13 4.68 2kknA12 VAL 33 HB 0.39 0.02 0.15 -0.04 2.12 2.64 2kknA12 VAL 33 HG13 0.29 -0.01 -0.05 -0.04 0.97 1.16 2kknA12 VAL 33 HG23 0.17 0.00 -0.15 -0.04 0.95 0.93 2kknA12 ILE 34 H 0.11 0.94 0.39 -0.55 8.25 9.14 2kknA12 ILE 34 HA -0.30 0.57 0.99 -0.75 4.18 4.69 2kknA12 ILE 34 HB 0.04 -0.05 -0.01 -0.04 1.89 1.84 2kknA12 ILE 34 HG12 0.09 0.01 -0.18 -0.04 1.49 1.38 2kknA12 ILE 34 HG13 0.21 -0.06 -0.39 -0.04 1.21 0.94 2kknA12 ILE 34 HG23 -0.03 -0.03 -0.33 -0.04 0.93 0.50 2kknA12 ILE 34 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.55 2kknA12 GLY 35 H -0.38 0.54 0.38 -0.55 8.43 8.42 2kknA12 GLY 35 HA2 0.10 0.28 1.11 -0.51 4.01 5.00 2kknA12 GLY 35 HA3 0.31 -0.04 0.41 -0.51 4.01 4.18 2kknA12 LEU 36 H 0.02 0.60 0.18 -0.55 8.37 8.62 2kknA12 LEU 36 HA 0.04 0.15 0.73 -0.75 4.35 4.52 2kknA12 LEU 36 HB2 -0.03 -0.03 -0.11 -0.04 1.64 1.43 2kknA12 LEU 36 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.53 2kknA12 LEU 36 HG 0.01 0.03 -0.24 -0.04 1.64 1.39 2kknA12 LEU 36 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.64 2kknA12 LEU 36 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 2kknA12 GLY 37 H -0.04 0.03 -0.15 -0.55 8.43 7.72 2kknA12 GLY 37 HA2 -0.77 0.08 0.32 -0.51 4.01 3.14 2kknA12 GLY 37 HA3 -0.27 -0.01 0.46 -0.51 4.01 3.68 2kknA12 ASP 38 H -0.02 0.16 0.00 -0.55 8.40 8.00 2kknA12 ASP 38 HA -0.13 0.13 0.29 -0.75 4.63 4.17 2kknA12 ASP 38 HB2 0.13 0.01 0.14 -0.04 2.71 2.95 2kknA12 ASP 38 HB3 0.18 0.03 0.12 -0.04 2.70 2.99 2kknA12 TYR 39 H 0.31 0.12 0.08 -0.55 8.29 8.25 2kknA12 TYR 39 HA 0.06 0.15 0.67 -0.75 4.56 4.69 2kknA12 TYR 39 HB2 0.03 0.03 0.01 -0.04 3.06 3.10 2kknA12 TYR 39 HB3 0.04 -0.12 0.08 -0.04 2.98 2.94 2kknA12 TYR 39 HD2 0.00 0.00 -0.03 -0.04 7.15 7.08 2kknA12 TYR 39 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.76 2kknA12 VAL 40 H 0.23 0.53 0.26 -0.55 8.24 8.71 2kknA12 VAL 40 HA 0.28 0.18 0.62 -0.75 4.13 4.46 2kknA12 VAL 40 HB 0.19 -0.11 0.16 -0.04 2.12 2.32 2kknA12 VAL 40 HG13 0.12 0.04 -0.07 -0.04 0.97 1.01 2kknA12 VAL 40 HG23 0.27 0.08 -0.06 -0.04 0.95 1.19 2kknA12 ASP 41 H 0.21 0.08 -0.13 -0.55 8.40 8.01 2kknA12 ASP 41 HA 0.04 0.13 0.73 -0.75 4.63 4.78 2kknA12 ASP 41 HB2 0.04 0.03 0.13 -0.04 2.71 2.86 2kknA12 ASP 41 HB3 -0.03 -0.14 0.00 -0.04 2.70 2.49 2kknA12 LEU 42 H -0.03 0.24 0.18 -0.55 8.37 8.22 2kknA12 LEU 42 HA -0.04 0.15 0.33 -0.75 4.35 4.04 2kknA12 LEU 42 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 2kknA12 LEU 42 HB3 -0.06 -0.02 0.10 -0.04 1.64 1.62 2kknA12 LEU 42 HG -0.08 -0.01 -0.20 -0.04 1.64 1.32 2kknA12 LEU 42 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.70 2kknA12 LEU 42 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 2kknA12 ASP 43 H -0.06 0.09 -0.13 -0.55 8.40 7.75 2kknA12 ASP 43 HA -0.08 0.14 0.32 -0.75 4.63 4.26 2kknA12 ASP 43 HB2 -0.07 -0.05 0.03 -0.04 2.71 2.59 2kknA12 ASP 43 HB3 -0.07 0.09 -0.01 -0.04 2.70 2.68 2kknA12 THR 44 H -0.09 0.06 -0.47 -0.55 8.28 7.23 2kknA12 THR 44 HA -0.19 0.13 0.40 -0.75 4.39 3.97 2kknA12 THR 44 HB -0.21 0.07 0.03 -0.04 4.32 4.16 2kknA12 THR 44 HG23 -0.89 0.01 -0.02 -0.04 1.22 0.28 2kknA12 VAL 45 H -0.09 0.38 -0.23 -0.55 8.24 7.75 2kknA12 VAL 45 HA -0.18 0.03 0.49 -0.75 4.13 3.72 2kknA12 VAL 45 HB -0.10 0.11 0.10 -0.04 2.12 2.18 2kknA12 VAL 45 HG13 -0.10 0.00 -0.11 -0.04 0.97 0.73 2kknA12 VAL 45 HG23 0.01 0.06 -0.06 -0.04 0.95 0.93 2kknA12 ILE 46 H -0.13 0.50 -0.15 -0.55 8.25 7.91 2kknA12 ILE 46 HA -0.16 0.08 0.48 -0.75 4.18 3.82 2kknA12 ILE 46 HB -0.10 0.07 0.12 -0.04 1.89 1.94 2kknA12 ILE 46 HG12 -0.11 -0.02 -0.02 -0.04 1.49 1.29 2kknA12 ILE 46 HG13 -0.17 0.03 0.01 -0.04 1.21 1.03 2kknA12 ILE 46 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 2kknA12 ILE 46 HD13 -0.18 -0.01 -0.07 -0.04 0.88 0.57 2kknA12 LEU 47 H -0.11 0.31 -0.33 -0.55 8.37 7.68 2kknA12 LEU 47 HA -0.00 0.07 0.41 -0.75 4.35 4.08 2kknA12 LEU 47 HB2 -0.08 0.06 0.12 -0.04 1.64 1.70 2kknA12 LEU 47 HB3 -0.15 0.14 0.17 -0.04 1.64 1.76 2kknA12 LEU 47 HG -0.04 -0.05 -0.01 -0.04 1.64 1.50 2kknA12 LEU 47 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2kknA12 LEU 47 HD23 0.16 -0.00 0.03 -0.04 0.89 1.04 2kknA12 LEU 48 H -0.17 0.30 -0.47 -0.55 8.37 7.49 2kknA12 LEU 48 HA -0.08 0.05 0.44 -0.75 4.35 4.00 2kknA12 LEU 48 HB2 -0.47 0.23 0.21 -0.04 1.64 1.57 2kknA12 LEU 48 HB3 -0.36 -0.04 0.02 -0.04 1.64 1.22 2kknA12 LEU 48 HG -0.22 0.35 0.10 -0.04 1.64 1.83 2kknA12 LEU 48 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.82 2kknA12 LEU 48 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2kknA12 GLU 49 H -0.17 0.47 -0.11 -0.55 8.60 8.24 2kknA12 GLU 49 HA 0.02 -0.04 0.40 -0.75 4.29 3.91 2kknA12 GLU 49 HB2 -0.07 0.10 0.07 -0.04 2.09 2.15 2kknA12 GLU 49 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2kknA12 GLU 49 HG2 0.13 -0.05 -0.02 -0.04 2.34 2.36 2kknA12 GLU 49 HG3 -0.19 0.07 0.03 -0.04 2.34 2.21 2kknA12 LYS 50 H -0.00 0.16 -0.77 -0.55 8.42 7.26 2kknA12 LYS 50 HA -0.03 0.08 0.55 -0.75 4.32 4.17 2kknA12 LYS 50 HB2 -0.02 0.08 0.07 -0.04 1.87 1.96 2kknA12 LYS 50 HB3 0.04 0.11 0.09 -0.04 1.79 2.00 2kknA12 LYS 50 HG2 -0.11 0.02 -0.01 -0.04 1.46 1.32 2kknA12 LYS 50 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 2kknA12 LYS 50 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.54 2kknA12 LYS 50 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 2kknA12 LYS 50 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.83 2kknA12 LYS 50 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2kknA12 PHE 51 H 0.18 0.20 -0.34 -0.55 8.34 7.83 2kknA12 PHE 51 HA -0.03 0.10 0.65 -0.75 4.62 4.59 2kknA12 PHE 51 HB2 -0.04 0.06 0.26 -0.04 3.15 3.39 2kknA12 PHE 51 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 2kknA12 PHE 51 HD2 -0.04 0.12 -0.05 -0.04 7.28 7.26 2kknA12 PHE 51 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.22 2kknA12 PHE 51 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.16 2kknA12 SER 52 H 0.17 0.35 0.18 -0.55 8.46 8.61 2kknA12 SER 52 HA 0.08 0.36 0.46 -0.75 4.49 4.63 2kknA12 SER 52 HB2 0.09 0.06 0.02 -0.04 3.95 4.07 2kknA12 SER 52 HB3 0.13 -0.04 0.13 -0.04 3.93 4.11 2kknA12 LYS 53 H 0.06 0.06 -0.31 -0.55 8.42 7.67 2kknA12 LYS 53 HA 0.02 0.31 0.34 -0.75 4.32 4.23 2kknA12 LYS 53 HB2 0.00 0.28 0.11 -0.04 1.87 2.22 2kknA12 LYS 53 HB3 -0.00 -0.13 0.21 -0.04 1.79 1.83 2kknA12 LYS 53 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 2kknA12 LYS 53 HG3 -0.02 0.11 -0.53 -0.04 1.46 0.98 2kknA12 LYS 53 HD2 -0.02 -0.11 0.00 -0.04 1.69 1.52 2kknA12 LYS 53 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 2kknA12 LYS 53 HE2 -0.02 0.08 -0.06 -0.04 2.99 2.95 2kknA12 LYS 53 HE3 -0.03 -0.13 -0.01 -0.04 2.99 2.77 2kknA12 GLU 54 H 0.07 0.01 -0.64 -0.55 8.60 7.49 2kknA12 GLU 54 HA -0.04 0.07 0.64 -0.75 4.29 4.21 2kknA12 GLU 54 HB2 -0.01 0.14 -0.18 -0.04 2.09 2.00 2kknA12 GLU 54 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2kknA12 GLU 54 HG2 -0.02 0.18 0.17 -0.04 2.34 2.63 2kknA12 GLU 54 HG3 -0.00 -0.16 -0.08 -0.04 2.34 2.05 2kknA12 PHE 55 H -0.05 0.25 0.06 -0.55 8.34 8.05 2kknA12 PHE 55 HA 0.03 0.29 1.10 -0.75 4.62 5.29 2kknA12 PHE 55 HB2 0.03 -0.05 -0.26 -0.04 3.15 2.84 2kknA12 PHE 55 HB3 0.02 -0.01 0.04 -0.04 3.06 3.07 2kknA12 PHE 55 HD2 0.10 0.01 -0.15 -0.04 7.28 7.20 2kknA12 PHE 55 HE2 0.13 -0.03 -0.19 -0.04 7.38 7.25 2kknA12 PHE 55 HZ 0.15 -0.14 -0.01 -0.04 7.32 7.28 2kknA12 TYR 56 H -0.21 0.75 0.43 -0.55 8.29 8.71 2kknA12 TYR 56 HA -0.12 0.23 0.90 -0.75 4.56 4.82 2kknA12 TYR 56 HB2 -0.06 -0.02 0.04 -0.04 3.06 2.98 2kknA12 TYR 56 HB3 -0.08 -0.04 0.13 -0.04 2.98 2.95 2kknA12 TYR 56 HD2 0.14 0.01 -0.02 -0.04 7.15 7.24 2kknA12 TYR 56 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 2kknA12 GLY 57 H 0.03 0.25 0.21 -0.55 8.43 8.38 2kknA12 GLY 57 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.66 2kknA12 GLY 57 HA3 -0.17 0.10 1.07 -0.51 4.01 4.50 2kknA12 VAL 58 H 0.08 0.85 0.40 -0.55 8.24 9.03 2kknA12 VAL 58 HA 0.09 0.14 0.59 -0.75 4.13 4.20 2kknA12 VAL 58 HB 0.14 0.13 -0.19 -0.04 2.12 2.15 2kknA12 VAL 58 HG13 0.10 0.01 -0.31 -0.04 0.97 0.72 2kknA12 VAL 58 HG23 0.10 -0.06 -0.26 -0.04 0.95 0.69 2kknA12 HIS 59 H 0.12 0.74 -0.08 -0.55 8.41 8.64 2kknA12 HIS 59 HA 0.07 0.04 0.59 -0.75 4.63 4.59 2kknA12 HIS 59 HB2 -0.02 0.09 -0.13 -0.04 3.26 3.16 2kknA12 HIS 59 HB3 0.03 0.07 -0.08 -0.04 3.20 3.17 2kknA12 HIS 59 HD2 0.13 0.15 -0.31 -0.04 6.97 6.89 2kknA12 HIS 59 HE1 0.07 0.06 -0.41 -0.04 7.75 7.42 2kknA12 GLY 60 H 0.03 0.57 0.15 -0.55 8.43 8.63 2kknA12 GLY 60 HA2 0.34 0.13 0.61 -0.51 4.01 4.57 2kknA12 GLY 60 HA3 0.19 -0.03 0.32 -0.51 4.01 3.98 2kknA12 ASN 61 H 0.05 -0.02 0.01 -0.55 8.53 8.02 2kknA12 ASN 61 HA 0.62 0.16 0.57 -0.75 4.76 5.35 2kknA12 ASN 61 HB2 0.19 -0.07 0.14 -0.04 2.88 3.10 2kknA12 ASN 61 HB3 0.12 -0.01 0.07 -0.04 2.79 2.92 2kknA12 ASN 61 HD21 -0.35 -0.11 0.09 -0.04 7.03 6.62 2kknA12 ASN 61 HD22 -0.34 0.28 0.14 -0.04 7.74 7.78 2kknA12 MET 62 H 0.20 0.10 0.12 -0.55 8.47 8.33 2kknA12 MET 62 HA 0.06 0.19 0.73 -0.75 4.52 4.74 2kknA12 MET 62 HB2 0.00 -0.05 0.14 -0.04 2.15 2.20 2kknA12 MET 62 HB3 -0.05 0.03 0.01 -0.04 2.03 1.98 2kknA12 MET 62 HG2 -0.15 0.07 -0.03 -0.04 2.63 2.49 2kknA12 MET 62 HG3 -0.16 -0.03 -0.03 -0.04 2.56 2.30 2kknA12 MET 62 HE3 -0.54 0.01 -0.00 -0.04 2.10 1.53 2kknA12 ASP 63 H 0.04 0.28 0.14 -0.55 8.40 8.32 2kknA12 ASP 63 HA -0.15 0.12 0.67 -0.75 4.63 4.51 2kknA12 ASP 63 HB2 0.13 -0.15 0.17 -0.04 2.71 2.81 2kknA12 ASP 63 HB3 0.19 0.08 -0.31 -0.04 2.70 2.62 2kknA12 TYR 64 H 0.06 0.16 0.19 -0.55 8.29 8.15 2kknA12 TYR 64 HA 0.04 0.20 0.50 -0.75 4.56 4.54 2kknA12 TYR 64 HB2 0.02 -0.05 0.21 -0.04 3.06 3.19 2kknA12 TYR 64 HB3 0.02 -0.00 0.14 -0.04 2.98 3.09 2kknA12 TYR 64 HD2 0.03 0.20 0.14 -0.04 7.15 7.48 2kknA12 TYR 64 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.82 2kknA12 PRO 65 HA 0.09 0.15 0.29 -0.51 4.44 4.46 2kknA12 PRO 65 HB2 0.07 0.01 -0.00 -0.04 2.28 2.32 2kknA12 PRO 65 HB3 0.07 0.09 0.09 -0.04 2.02 2.24 2kknA12 PRO 65 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 2kknA12 PRO 65 HG3 0.07 0.11 0.12 -0.04 2.03 2.29 2kknA12 PRO 65 HD2 0.18 0.05 0.22 -0.04 3.68 4.09 2kknA12 PRO 65 HD3 0.11 0.22 0.29 -0.04 3.65 4.22 2kknA12 ASP 66 H 0.10 0.06 -0.42 -0.55 8.40 7.59 2kknA12 ASP 66 HA 0.03 0.13 0.38 -0.75 4.63 4.42 2kknA12 ASP 66 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2kknA12 ASP 66 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 2kknA12 VAL 67 H 0.06 0.30 -0.14 -0.55 8.24 7.91 2kknA12 VAL 67 HA -0.04 0.03 0.38 -0.75 4.13 3.74 2kknA12 VAL 67 HB -0.07 0.13 0.03 -0.04 2.12 2.17 2kknA12 VAL 67 HG13 -0.50 0.03 -0.16 -0.04 0.97 0.30 2kknA12 VAL 67 HG23 0.04 -0.03 -0.13 -0.04 0.95 0.79 2kknA12 LYS 68 H -0.00 0.22 -0.35 -0.55 8.42 7.74 2kknA12 LYS 68 HA -0.22 0.24 0.24 -0.75 4.32 3.83 2kknA12 LYS 68 HB2 0.08 0.03 0.00 -0.04 1.87 1.94 2kknA12 LYS 68 HB3 -0.14 0.03 0.08 -0.04 1.79 1.72 2kknA12 LYS 68 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.41 2kknA12 LYS 68 HG3 0.05 -0.02 -0.19 -0.04 1.46 1.26 2kknA12 LYS 68 HD2 0.19 -0.06 -0.09 -0.04 1.69 1.69 2kknA12 LYS 68 HD3 0.57 0.03 -0.02 -0.04 1.68 2.22 2kknA12 LYS 68 HE2 0.10 -0.11 -0.04 -0.04 2.99 2.91 2kknA12 LYS 68 HE3 0.14 -0.01 0.01 -0.04 2.99 3.09 2kknA12 GLU 69 H -0.00 0.17 -0.80 -0.55 8.60 7.42 2kknA12 GLU 69 HA 0.02 0.12 0.72 -0.75 4.29 4.39 2kknA12 GLU 69 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 2kknA12 GLU 69 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 2kknA12 GLU 69 HG2 0.06 0.02 -0.23 -0.04 2.34 2.14 2kknA12 GLU 69 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 2kknA12 HIS 70 H 0.07 0.21 -0.04 -0.55 8.41 8.10 2kknA12 HIS 70 HA 0.00 0.11 0.52 -0.75 4.63 4.51 2kknA12 HIS 70 HB2 -0.01 -0.05 0.05 -0.04 3.26 3.21 2kknA12 HIS 70 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 2kknA12 HIS 70 HD2 0.09 -0.03 -0.18 -0.04 6.97 6.80 2kknA12 HIS 70 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 2kknA12 LEU 71 H -0.03 0.52 -0.02 -0.55 8.37 8.30 2kknA12 LEU 71 HA 0.01 0.23 0.78 -0.75 4.35 4.61 2kknA12 LEU 71 HB2 -0.17 0.02 -0.10 -0.04 1.64 1.36 2kknA12 LEU 71 HB3 0.09 -0.06 -0.35 -0.04 1.64 1.27 2kknA12 LEU 71 HG 0.18 -0.09 -0.27 -0.04 1.64 1.42 2kknA12 LEU 71 HD13 0.35 0.04 -0.33 -0.04 0.93 0.95 2kknA12 LEU 71 HD23 0.15 -0.04 -0.27 -0.04 0.89 0.68 2kknA12 PRO 72 HA -0.20 0.15 0.30 -0.51 4.44 4.17 2kknA12 PRO 72 HB2 0.06 -0.06 -0.18 -0.04 2.28 2.05 2kknA12 PRO 72 HB3 0.04 0.04 0.07 -0.04 2.02 2.12 2kknA12 PRO 72 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 2kknA12 PRO 72 HG3 -0.02 0.09 0.01 -0.04 2.03 2.06 2kknA12 PRO 72 HD2 0.02 0.23 0.30 -0.04 3.68 4.19 2kknA12 PRO 72 HD3 -0.05 0.43 0.24 -0.04 3.65 4.23 2kknA12 PHE 73 H 0.11 0.14 0.18 -0.55 8.34 8.23 2kknA12 PHE 73 HA 0.16 0.26 0.72 -0.75 4.62 5.00 2kknA12 PHE 73 HB2 0.16 -0.01 0.11 -0.04 3.15 3.37 2kknA12 PHE 73 HB3 0.16 -0.01 0.14 -0.04 3.06 3.31 2kknA12 PHE 73 HD2 -0.05 0.02 0.09 -0.04 7.28 7.29 2kknA12 PHE 73 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 2kknA12 PHE 73 HZ 0.01 -0.06 0.00 -0.04 7.32 7.23 2kknA12 SER 74 H 0.23 0.04 -0.03 -0.55 8.46 8.16 2kknA12 SER 74 HA 0.21 0.33 0.76 -0.75 4.49 5.04 2kknA12 SER 74 HB2 0.10 0.03 -0.16 -0.04 3.95 3.87 2kknA12 SER 74 HB3 0.12 -0.02 0.08 -0.04 3.93 4.07 2kknA12 LYS 75 H 0.19 0.82 0.26 -0.55 8.42 9.14 2kknA12 LYS 75 HA 0.12 0.16 0.96 -0.75 4.32 4.81 2kknA12 LYS 75 HB2 0.08 0.01 -0.10 -0.04 1.87 1.82 2kknA12 LYS 75 HB3 0.06 -0.05 0.00 -0.04 1.79 1.76 2kknA12 LYS 75 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 2kknA12 LYS 75 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 2kknA12 LYS 75 HD2 0.05 0.20 0.09 -0.04 1.69 1.99 2kknA12 LYS 75 HD3 0.06 -0.10 -0.00 -0.04 1.68 1.60 2kknA12 LYS 75 HE2 0.03 0.05 0.06 -0.04 2.99 3.09 2kknA12 LYS 75 HE3 0.07 -0.01 0.07 -0.04 2.99 3.09 2kknA12 VAL 76 H 0.06 0.21 0.12 -0.55 8.24 8.09 2kknA12 VAL 76 HA -0.07 0.43 1.16 -0.75 4.13 4.89 2kknA12 VAL 76 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 2kknA12 VAL 76 HG13 -0.22 0.00 -0.29 -0.04 0.97 0.42 2kknA12 VAL 76 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 2kknA12 LEU 77 H -0.11 0.67 0.30 -0.55 8.37 8.69 2kknA12 LEU 77 HA -0.12 0.14 0.68 -0.75 4.35 4.29 2kknA12 LEU 77 HB2 -0.21 -0.03 0.06 -0.04 1.64 1.42 2kknA12 LEU 77 HB3 -0.31 0.00 -0.01 -0.04 1.64 1.28 2kknA12 LEU 77 HG -0.11 0.08 -0.02 -0.04 1.64 1.54 2kknA12 LEU 77 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.53 2kknA12 LEU 77 HD23 -0.16 0.01 -0.08 -0.04 0.89 0.62 2kknA12 LEU 78 H -0.14 0.20 0.10 -0.55 8.37 7.98 2kknA12 LEU 78 HA -0.11 0.31 0.86 -0.75 4.35 4.66 2kknA12 LEU 78 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.54 2kknA12 LEU 78 HB3 -0.07 -0.00 0.18 -0.04 1.64 1.71 2kknA12 LEU 78 HG -0.06 -0.14 -0.24 -0.04 1.64 1.15 2kknA12 LEU 78 HD13 -0.06 0.04 -0.26 -0.04 0.93 0.61 2kknA12 LEU 78 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 2kknA12 VAL 79 H -0.14 0.84 0.04 -0.55 8.24 8.43 2kknA12 VAL 79 HA -0.15 0.17 0.92 -0.75 4.13 4.32 2kknA12 VAL 79 HB -0.23 0.03 0.05 -0.04 2.12 1.93 2kknA12 VAL 79 HG13 -0.30 0.01 -0.17 -0.04 0.97 0.47 2kknA12 VAL 79 HG23 -0.38 -0.00 -0.22 -0.04 0.95 0.31 2kknA12 GLU 80 H -0.07 0.27 0.10 -0.55 8.60 8.35 2kknA12 GLU 80 HA -0.04 0.05 0.30 -0.75 4.29 3.85 2kknA12 GLU 80 HB2 -0.07 0.17 -0.04 -0.04 2.09 2.11 2kknA12 GLU 80 HB3 -0.04 0.07 0.18 -0.04 1.99 2.16 2kknA12 GLU 80 HG2 -0.08 -0.09 -0.40 -0.04 2.34 1.73 2kknA12 GLU 80 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 2kknA12 GLY 81 H -0.06 0.02 -0.75 -0.55 8.43 7.09 2kknA12 GLY 81 HA2 -0.04 -0.01 0.20 -0.51 4.01 3.65 2kknA12 GLY 81 HA3 -0.04 0.24 0.81 -0.51 4.01 4.51 2kknA12 VAL 82 H -0.07 0.50 -0.31 -0.55 8.24 7.81 2kknA12 VAL 82 HA -0.06 0.08 0.61 -0.75 4.13 4.01 2kknA12 VAL 82 HB -0.08 0.07 0.08 -0.04 2.12 2.14 2kknA12 VAL 82 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 2kknA12 VAL 82 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 2kknA12 THR 83 H -0.09 0.12 0.24 -0.55 8.28 8.01 2kknA12 THR 83 HA -0.12 0.35 0.88 -0.75 4.39 4.75 2kknA12 THR 83 HB -0.17 0.01 -0.00 -0.04 4.32 4.11 2kknA12 THR 83 HG23 -0.09 0.05 -0.04 -0.04 1.22 1.09 2kknA12 ILE 84 H -0.15 0.76 0.25 -0.55 8.25 8.56 2kknA12 ILE 84 HA -0.13 0.38 1.02 -0.75 4.18 4.70 2kknA12 ILE 84 HB -0.14 -0.13 0.18 -0.04 1.89 1.75 2kknA12 ILE 84 HG12 -0.08 0.05 -0.30 -0.04 1.49 1.12 2kknA12 ILE 84 HG13 -0.14 0.07 -0.35 -0.04 1.21 0.75 2kknA12 ILE 84 HG23 -0.07 -0.00 -0.22 -0.04 0.93 0.59 2kknA12 ILE 84 HD13 -0.20 -0.01 -0.15 -0.04 0.88 0.47 2kknA12 GLY 85 H -0.23 0.86 0.29 -0.55 8.43 8.80 2kknA12 GLY 85 HA2 -0.26 0.12 0.77 -0.51 4.01 4.13 2kknA12 GLY 85 HA3 -0.73 0.02 0.34 -0.51 4.01 3.13 2kknA12 MET 86 H 0.09 0.90 0.42 -0.55 8.47 9.34 2kknA12 MET 86 HA 0.15 0.25 1.02 -0.75 4.52 5.18 2kknA12 MET 86 HB2 0.09 -0.01 0.15 -0.04 2.15 2.34 2kknA12 MET 86 HB3 0.09 -0.00 -0.02 -0.04 2.03 2.05 2kknA12 MET 86 HG2 0.02 -0.05 -0.17 -0.04 2.63 2.40 2kknA12 MET 86 HG3 -0.00 0.12 -0.11 -0.04 2.56 2.53 2kknA12 MET 86 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 2kknA12 CYS 87 H 0.22 0.55 0.32 -0.55 8.50 9.03 2kknA12 CYS 87 HA 0.20 0.33 0.94 -0.75 4.58 5.29 2kknA12 CYS 87 HB2 0.17 -0.04 -0.36 -0.04 2.97 2.70 2kknA12 CYS 87 HB3 0.05 -0.05 -0.15 -0.04 2.97 2.77 2kknA12 HIS 88 H 0.14 0.39 0.22 -0.55 8.41 8.61 2kknA12 HIS 88 HA 0.12 0.02 0.82 -0.75 4.63 4.83 2kknA12 HIS 88 HB2 0.60 0.09 0.21 -0.04 3.26 4.12 2kknA12 HIS 88 HB3 0.33 0.05 0.29 -0.04 3.20 3.82 2kknA12 HIS 88 HD2 0.39 -0.05 0.13 -0.04 6.97 7.39 2kknA12 HIS 88 HE1 0.12 -0.06 0.02 -0.04 7.75 7.80 2kknA12 GLY 89 H 0.06 0.21 0.19 -0.55 8.43 8.34 2kknA12 GLY 89 HA2 -0.08 0.09 0.41 -0.51 4.01 3.93 2kknA12 GLY 89 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 2kknA12 TRP 90 H 0.27 0.52 0.05 -0.55 7.97 8.26 2kknA12 TRP 90 HA 0.24 0.17 0.84 -0.75 4.62 5.12 2kknA12 TRP 90 HB2 0.12 0.04 0.20 -0.04 3.23 3.54 2kknA12 TRP 90 HB3 0.09 -0.04 0.13 -0.04 3.23 3.37 2kknA12 TRP 90 HD1 0.34 0.09 -0.03 -0.04 7.22 7.58 2kknA12 TRP 90 HE1 0.11 0.75 0.16 -0.04 10.20 11.18 2kknA12 TRP 90 HE3 0.01 -0.02 0.00 -0.04 7.59 7.54 2kknA12 TRP 90 HZ2 0.04 -0.11 0.02 -0.04 7.44 7.34 2kknA12 TRP 90 HZ3 -0.07 -0.03 -0.00 -0.04 7.13 6.98 2kknA12 TRP 90 HH2 -0.00 -0.05 -0.00 -0.04 7.19 7.09 2kknA12 GLY 91 H 0.01 0.46 -0.15 -0.55 8.43 8.20 2kknA12 GLY 91 HA2 0.06 0.10 0.42 -0.51 4.01 4.08 2kknA12 GLY 91 HA3 -0.04 0.02 0.19 -0.51 4.01 3.67 2kknA12 ALA 92 H -0.07 0.11 0.09 -0.55 8.40 7.98 2kknA12 ALA 92 HA -0.33 0.22 0.50 -0.75 4.34 3.97 2kknA12 ALA 92 HB3 -0.10 -0.01 0.13 -0.04 1.41 1.40 2kknA12 PRO 93 HA -0.59 0.13 0.27 -0.51 4.44 3.74 2kknA12 PRO 93 HB2 -1.47 0.03 -0.03 -0.04 2.28 0.76 2kknA12 PRO 93 HB3 -0.59 0.07 0.08 -0.04 2.02 1.54 2kknA12 PRO 93 HG2 -0.85 0.06 0.07 -0.04 2.03 1.27 2kknA12 PRO 93 HG3 -0.54 0.10 0.08 -0.04 2.03 1.62 2kknA12 PRO 93 HD2 -1.21 0.07 0.19 -0.04 3.68 2.69 2kknA12 PRO 93 HD3 -0.55 0.21 0.25 -0.04 3.65 3.51 2kknA12 TRP 94 H -1.12 -0.00 -0.54 -0.55 7.97 5.77 2kknA12 TRP 94 HA -0.13 0.23 0.77 -0.75 4.62 4.74 2kknA12 TRP 94 HB2 -0.07 0.03 -0.01 -0.04 3.23 3.14 2kknA12 TRP 94 HB3 -0.07 0.08 0.05 -0.04 3.23 3.25 2kknA12 TRP 94 HD1 -0.05 -0.02 0.03 -0.04 7.22 7.14 2kknA12 TRP 94 HE1 -0.04 0.04 0.03 -0.04 10.20 10.19 2kknA12 TRP 94 HE3 -0.06 0.05 -0.11 -0.04 7.59 7.43 2kknA12 TRP 94 HZ2 -0.03 0.03 0.01 -0.04 7.44 7.40 2kknA12 TRP 94 HZ3 -0.04 0.04 -0.04 -0.04 7.13 7.05 2kknA12 TRP 94 HH2 -0.03 0.03 -0.01 -0.04 7.19 7.14 2kknA12 ASP 95 H 0.06 0.04 -0.04 -0.55 8.40 7.91 2kknA12 ASP 95 HA 0.03 0.10 0.32 -0.75 4.63 4.33 2kknA12 ASP 95 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 2kknA12 ASP 95 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 2kknA12 LEU 96 H -0.23 0.36 -0.60 -0.55 8.37 7.34 2kknA12 LEU 96 HA -0.23 0.02 0.27 -0.75 4.35 3.66 2kknA12 LEU 96 HB2 -0.47 0.20 -0.19 -0.04 1.64 1.14 2kknA12 LEU 96 HB3 -0.58 0.05 -0.15 -0.04 1.64 0.92 2kknA12 LEU 96 HG -0.58 -0.04 -0.23 -0.04 1.64 0.75 2kknA12 LEU 96 HD13 -0.41 0.01 -0.14 -0.04 0.93 0.35 2kknA12 LEU 96 HD23 -1.20 0.01 -0.14 -0.04 0.89 -0.49 2kknA12 LYS 97 H -0.25 0.33 -0.33 -0.55 8.42 7.61 2kknA12 LYS 97 HA -0.00 0.04 0.32 -0.75 4.32 3.92 2kknA12 LYS 97 HB2 -0.12 0.01 0.09 -0.04 1.87 1.81 2kknA12 LYS 97 HB3 -0.03 0.08 0.09 -0.04 1.79 1.90 2kknA12 LYS 97 HG2 0.09 0.05 -0.24 -0.04 1.46 1.32 2kknA12 LYS 97 HG3 0.18 -0.09 0.02 -0.04 1.46 1.53 2kknA12 LYS 97 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 2kknA12 LYS 97 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.67 2kknA12 LYS 97 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 2kknA12 LYS 97 HE3 0.03 0.03 -0.14 -0.04 2.99 2.87 2kknA12 ASP 98 H -0.03 0.11 -0.32 -0.55 8.40 7.61 2kknA12 ASP 98 HA 0.01 0.07 0.27 -0.75 4.63 4.23 2kknA12 ASP 98 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 2kknA12 ASP 98 HB3 -0.01 0.10 0.15 -0.04 2.70 2.91 2kknA12 ARG 99 H -0.05 0.49 -0.18 -0.55 8.46 8.16 2kknA12 ARG 99 HA -0.04 0.07 0.27 -0.75 4.34 3.89 2kknA12 ARG 99 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.84 2kknA12 ARG 99 HB3 -0.08 -0.01 0.08 -0.04 1.80 1.75 2kknA12 ARG 99 HG2 -0.11 0.02 -0.25 -0.04 1.67 1.29 2kknA12 ARG 99 HG3 -0.05 -0.00 -0.02 -0.04 1.67 1.55 2kknA12 ARG 99 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2kknA12 ARG 99 HD3 -0.03 -0.04 -0.11 -0.04 3.22 3.00 2kknA12 LEU 100 H -0.07 0.59 -0.04 -0.55 8.37 8.31 2kknA12 LEU 100 HA -0.24 0.03 0.24 -0.75 4.35 3.62 2kknA12 LEU 100 HB2 0.17 0.07 0.06 -0.04 1.64 1.91 2kknA12 LEU 100 HB3 0.16 -0.02 -0.08 -0.04 1.64 1.66 2kknA12 LEU 100 HG -0.13 0.08 0.01 -0.04 1.64 1.56 2kknA12 LEU 100 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2kknA12 LEU 100 HD23 -0.14 -0.02 -0.20 -0.04 0.89 0.49 2kknA12 LEU 101 H 0.08 0.44 -0.17 -0.55 8.37 8.17 2kknA12 LEU 101 HA 0.27 0.03 0.32 -0.75 4.35 4.22 2kknA12 LEU 101 HB2 0.09 0.15 0.02 -0.04 1.64 1.86 2kknA12 LEU 101 HB3 0.10 0.00 0.05 -0.04 1.64 1.76 2kknA12 LEU 101 HG 0.26 -0.01 0.07 -0.04 1.64 1.92 2kknA12 LEU 101 HD13 0.14 -0.03 -0.01 -0.04 0.93 0.98 2kknA12 LEU 101 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 2kknA12 LYS 102 H -0.02 0.17 -0.74 -0.55 8.42 7.27 2kknA12 LYS 102 HA 0.01 0.10 0.66 -0.75 4.32 4.33 2kknA12 LYS 102 HB2 -0.01 0.25 0.16 -0.04 1.87 2.23 2kknA12 LYS 102 HB3 -0.04 0.06 0.10 -0.04 1.79 1.87 2kknA12 LYS 102 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2kknA12 LYS 102 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 2kknA12 LYS 102 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.56 2kknA12 LYS 102 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 2kknA12 LYS 102 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 2kknA12 LYS 102 HE3 -0.01 0.34 -0.04 -0.04 2.99 3.24 2kknA12 VAL 103 H -0.15 0.29 -0.14 -0.55 8.24 7.69 2kknA12 VAL 103 HA -0.09 0.04 0.59 -0.75 4.13 3.92 2kknA12 VAL 103 HB -0.55 0.11 0.13 -0.04 2.12 1.77 2kknA12 VAL 103 HG13 -0.19 -0.04 -0.08 -0.04 0.97 0.61 2kknA12 VAL 103 HG23 -0.17 0.06 -0.00 -0.04 0.95 0.80 2kknA12 PHE 104 H -0.17 0.32 -0.09 -0.55 8.34 7.86 2kknA12 PHE 104 HA 0.01 -0.04 0.44 -0.75 4.62 4.27 2kknA12 PHE 104 HB2 -0.01 0.07 0.04 -0.04 3.15 3.21 2kknA12 PHE 104 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 2kknA12 PHE 104 HD2 0.00 -0.02 -0.18 -0.04 7.28 7.04 2kknA12 PHE 104 HE2 0.02 -0.03 -0.24 -0.04 7.38 7.08 2kknA12 PHE 104 HZ 0.02 -0.02 -0.46 -0.04 7.32 6.82 2kknA12 ASN 105 H 0.18 0.00 0.13 -0.55 8.53 8.30 2kknA12 ASN 105 HA 0.06 0.19 0.54 -0.75 4.76 4.80 2kknA12 ASN 105 HB2 0.06 -0.10 0.11 -0.04 2.88 2.91 2kknA12 ASN 105 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 2kknA12 ASN 105 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 2kknA12 ASN 105 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 2kknA12 GLU 106 H 0.05 -0.04 -0.00 -0.55 8.60 8.06 2kknA12 GLU 106 HA 0.01 0.24 0.81 -0.75 4.29 4.59 2kknA12 GLU 106 HB2 -0.03 -0.03 -0.07 -0.04 2.09 1.92 2kknA12 GLU 106 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2kknA12 GLU 106 HG2 0.01 -0.06 -0.18 -0.04 2.34 2.06 2kknA12 GLU 106 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.24 2kknA12 LYS 107 H -0.03 0.10 0.06 -0.55 8.42 8.00 2kknA12 LYS 107 HA -0.04 0.22 0.60 -0.75 4.32 4.34 2kknA12 LYS 107 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.85 2kknA12 LYS 107 HB3 -0.06 0.05 -0.12 -0.04 1.79 1.62 2kknA12 LYS 107 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 2kknA12 LYS 107 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 2kknA12 LYS 107 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 2kknA12 LYS 107 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.61 2kknA12 LYS 107 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 2kknA12 LYS 107 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2kknA12 PRO 108 HA -0.22 0.00 0.57 -0.51 4.44 4.29 2kknA12 PRO 108 HB2 -0.39 0.03 -0.18 -0.04 2.28 1.70 2kknA12 PRO 108 HB3 -0.53 -0.04 -0.09 -0.04 2.02 1.33 2kknA12 PRO 108 HG2 -0.47 0.00 -0.04 -0.04 2.03 1.49 2kknA12 PRO 108 HG3 -0.78 0.05 -0.06 -0.04 2.03 1.19 2kknA12 PRO 108 HD2 -0.14 0.03 0.12 -0.04 3.68 3.65 2kknA12 PRO 108 HD3 -0.08 0.52 0.35 -0.04 3.65 4.39 2kknA12 GLN 109 H -0.14 0.11 0.22 -0.55 8.47 8.12 2kknA12 GLN 109 HA -0.13 0.13 0.47 -0.75 4.36 4.08 2kknA12 GLN 109 HB2 -0.08 -0.04 0.22 -0.04 2.15 2.20 2kknA12 GLN 109 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 2kknA12 GLN 109 HG2 -0.07 0.06 0.06 -0.04 2.40 2.41 2kknA12 GLN 109 HG3 -0.09 0.02 0.19 -0.04 2.39 2.47 2kknA12 GLN 109 HE21 -0.05 0.01 0.05 -0.04 6.97 6.94 2kknA12 GLN 109 HE22 -0.04 0.03 0.03 -0.04 7.69 7.67 2kknA12 VAL 110 H -0.14 0.49 0.11 -0.55 8.24 8.15 2kknA12 VAL 110 HA -0.16 0.32 1.03 -0.75 4.13 4.57 2kknA12 VAL 110 HB -0.05 0.03 0.08 -0.04 2.12 2.14 2kknA12 VAL 110 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 2kknA12 VAL 110 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2kknA12 ILE 111 H -0.14 0.70 0.29 -0.55 8.25 8.55 2kknA12 ILE 111 HA -0.06 0.20 1.03 -0.75 4.18 4.60 2kknA12 ILE 111 HB -0.21 -0.08 0.01 -0.04 1.89 1.57 2kknA12 ILE 111 HG12 -0.22 0.01 -0.00 -0.04 1.49 1.23 2kknA12 ILE 111 HG13 -0.34 0.03 -0.41 -0.04 1.21 0.44 2kknA12 ILE 111 HG23 0.32 0.03 -0.18 -0.04 0.93 1.06 2kknA12 ILE 111 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.61 2kknA12 LEU 112 H 0.09 0.59 0.14 -0.55 8.37 8.65 2kknA12 LEU 112 HA 0.08 0.31 1.10 -0.75 4.35 5.08 2kknA12 LEU 112 HB2 0.05 -0.05 0.04 -0.04 1.64 1.64 2kknA12 LEU 112 HB3 0.02 0.01 -0.04 -0.04 1.64 1.60 2kknA12 LEU 112 HG 0.01 -0.06 -0.33 -0.04 1.64 1.23 2kknA12 LEU 112 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2kknA12 LEU 112 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2kknA12 PHE 113 H -0.07 0.60 0.36 -0.55 8.34 8.67 2kknA12 PHE 113 HA 0.01 0.23 0.82 -0.75 4.62 4.92 2kknA12 PHE 113 HB2 -0.03 -0.11 0.18 -0.04 3.15 3.14 2kknA12 PHE 113 HB3 0.06 0.04 -0.18 -0.04 3.06 2.94 2kknA12 PHE 113 HD2 0.01 0.04 -0.26 -0.04 7.28 7.02 2kknA12 PHE 113 HE2 -0.02 -0.06 -0.30 -0.04 7.38 6.96 2kknA12 PHE 113 HZ -0.11 -0.00 -0.17 -0.04 7.32 7.00 2kknA12 GLY 114 H 0.06 0.21 0.20 -0.55 8.43 8.35 2kknA12 GLY 114 HA2 -0.28 0.20 0.97 -0.51 4.01 4.39 2kknA12 GLY 114 HA3 -0.15 -0.02 0.35 -0.51 4.01 3.67 2kknA12 HIS 115 H -0.18 0.12 0.17 -0.55 8.41 7.98 2kknA12 HIS 115 HA -0.29 0.10 0.52 -0.75 4.63 4.20 2kknA12 HIS 115 HB2 -0.01 0.13 -0.26 -0.04 3.26 3.09 2kknA12 HIS 115 HB3 0.05 -0.06 -0.05 -0.04 3.20 3.09 2kknA12 HIS 115 HD2 -0.16 -0.07 -0.07 -0.04 6.97 6.62 2kknA12 HIS 115 HE1 0.01 -0.12 0.02 -0.04 7.75 7.61 2kknA12 THR 116 H -0.12 0.01 0.18 -0.55 8.28 7.80 2kknA12 THR 116 HA -0.23 0.13 0.78 -0.75 4.39 4.31 2kknA12 THR 116 HB -0.13 0.14 0.04 -0.04 4.32 4.34 2kknA12 THR 116 HG23 -0.07 -0.04 0.02 -0.04 1.22 1.09 2kknA12 HIS 117 H -0.28 0.09 0.17 -0.55 8.41 7.85 2kknA12 HIS 117 HA -0.04 0.05 0.61 -0.75 4.63 4.50 2kknA12 HIS 117 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 2kknA12 HIS 117 HB3 -0.02 -0.01 0.02 -0.04 3.20 3.16 2kknA12 HIS 117 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2kknA12 HIS 117 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 2kknA12 GLU 118 H 0.05 -0.04 0.04 -0.55 8.60 8.11 2kknA12 GLU 118 HA 0.01 0.12 0.61 -0.75 4.29 4.28 2kknA12 GLU 118 HB2 -0.00 0.13 0.07 -0.04 2.09 2.25 2kknA12 GLU 118 HB3 0.03 -0.03 0.08 -0.04 1.99 2.02 2kknA12 GLU 118 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.14 2kknA12 GLU 118 HG3 0.00 0.06 -0.05 -0.04 2.34 2.31 2kknA12 PRO 119 HA -0.07 0.40 0.60 -0.51 4.44 4.87 2kknA12 PRO 119 HB2 -0.04 -0.01 0.05 -0.04 2.28 2.24 2kknA12 PRO 119 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 2kknA12 PRO 119 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 2kknA12 PRO 119 HG3 -0.03 0.02 0.15 -0.04 2.03 2.13 2kknA12 PRO 119 HD2 -0.01 0.09 0.23 -0.04 3.68 3.94 2kknA12 PRO 119 HD3 -0.01 0.08 0.28 -0.04 3.65 3.96 2kknA12 GLU 120 H -0.09 0.60 0.35 -0.55 8.60 8.92 2kknA12 GLU 120 HA -0.03 0.11 0.80 -0.75 4.29 4.42 2kknA12 GLU 120 HB2 -0.04 0.05 -0.27 -0.04 2.09 1.79 2kknA12 GLU 120 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.89 2kknA12 GLU 120 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.14 2kknA12 GLU 120 HG3 0.00 0.04 -0.28 -0.04 2.34 2.06 2kknA12 ASP 121 H -0.02 0.20 0.16 -0.55 8.40 8.20 2kknA12 ASP 121 HA 0.01 0.35 1.07 -0.75 4.63 5.30 2kknA12 ASP 121 HB2 -0.08 0.03 -0.01 -0.04 2.71 2.61 2kknA12 ASP 121 HB3 -0.08 -0.02 -0.04 -0.04 2.70 2.52 2kknA12 THR 122 H 0.12 0.74 0.23 -0.55 8.28 8.82 2kknA12 THR 122 HA 0.05 0.17 1.02 -0.75 4.39 4.88 2kknA12 THR 122 HB 0.05 0.00 -0.01 -0.04 4.32 4.33 2kknA12 THR 122 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.98 2kknA12 VAL 123 H 0.05 0.23 0.11 -0.55 8.24 8.08 2kknA12 VAL 123 HA 0.07 0.49 1.12 -0.75 4.13 5.06 2kknA12 VAL 123 HB -0.01 -0.01 -0.10 -0.04 2.12 1.95 2kknA12 VAL 123 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 2kknA12 VAL 123 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 2kknA12 LYS 124 H 0.14 0.37 0.13 -0.55 8.42 8.51 2kknA12 LYS 124 HA 0.06 0.27 1.03 -0.75 4.32 4.92 2kknA12 LYS 124 HB2 0.19 -0.11 0.18 -0.04 1.87 2.08 2kknA12 LYS 124 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 2kknA12 LYS 124 HG2 0.07 0.10 -0.22 -0.04 1.46 1.36 2kknA12 LYS 124 HG3 0.14 -0.02 -0.37 -0.04 1.46 1.16 2kknA12 LYS 124 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.57 2kknA12 LYS 124 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2kknA12 LYS 124 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 2kknA12 LYS 124 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 2kknA12 ALA 125 H 0.15 0.17 0.16 -0.55 8.40 8.34 2kknA12 ALA 125 HA 0.04 0.19 0.49 -0.75 4.34 4.31 2kknA12 ALA 125 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 2kknA12 GLY 126 H 0.02 0.30 -0.92 -0.55 8.43 7.27 2kknA12 GLY 126 HA2 -0.02 0.03 0.21 -0.51 4.01 3.72 2kknA12 GLY 126 HA3 -0.02 0.17 0.64 -0.51 4.01 4.28 2kknA12 VAL 127 H -0.03 -0.16 -0.55 -0.55 8.24 6.94 2kknA12 VAL 127 HA -0.19 0.31 0.78 -0.75 4.13 4.27 2kknA12 VAL 127 HB -0.31 -0.20 0.01 -0.04 2.12 1.58 2kknA12 VAL 127 HG13 -0.75 0.09 -0.25 -0.04 0.97 0.02 2kknA12 VAL 127 HG23 -0.12 0.06 -0.17 -0.04 0.95 0.69 2kknA12 ARG 128 H -0.24 0.64 0.20 -0.55 8.46 8.52 2kknA12 ARG 128 HA -0.06 0.21 0.94 -0.75 4.34 4.67 2kknA12 ARG 128 HB2 -0.11 -0.02 -0.01 -0.04 1.90 1.72 2kknA12 ARG 128 HB3 -0.16 0.11 0.27 -0.04 1.80 1.98 2kknA12 ARG 128 HG2 -0.13 -0.02 -0.34 -0.04 1.67 1.14 2kknA12 ARG 128 HG3 -0.08 -0.05 -0.21 -0.04 1.67 1.29 2kknA12 ARG 128 HD2 -0.29 0.00 -0.05 -0.04 3.22 2.84 2kknA12 ARG 128 HD3 -0.25 -0.03 -0.10 -0.04 3.22 2.79 2kknA12 PHE 129 H 0.20 0.83 0.31 -0.55 8.34 9.13 2kknA12 PHE 129 HA 0.10 0.12 0.80 -0.75 4.62 4.88 2kknA12 PHE 129 HB2 0.07 -0.05 0.17 -0.04 3.15 3.30 2kknA12 PHE 129 HB3 0.16 0.01 -0.05 -0.04 3.06 3.14 2kknA12 PHE 129 HD2 -0.10 0.16 -0.01 -0.04 7.28 7.29 2kknA12 PHE 129 HE2 -0.04 -0.08 -0.07 -0.04 7.38 7.15 2kknA12 PHE 129 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2kknA12 LEU 130 H 0.19 0.92 0.44 -0.55 8.37 9.37 2kknA12 LEU 130 HA -0.01 0.19 1.08 -0.75 4.35 4.85 2kknA12 LEU 130 HB2 -0.03 0.03 0.15 -0.04 1.64 1.76 2kknA12 LEU 130 HB3 -0.08 -0.03 -0.06 -0.04 1.64 1.43 2kknA12 LEU 130 HG -0.14 0.07 -0.17 -0.04 1.64 1.36 2kknA12 LEU 130 HD13 -0.34 -0.02 -0.11 -0.04 0.93 0.43 2kknA12 LEU 130 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.56 2kknA12 ASN 131 H -0.15 0.74 0.33 -0.55 8.53 8.91 2kknA12 ASN 131 HA -0.64 0.36 1.11 -0.75 4.76 4.84 2kknA12 ASN 131 HB2 -0.98 -0.06 -0.01 -0.04 2.88 1.78 2kknA12 ASN 131 HB3 -0.26 -0.03 0.25 -0.04 2.79 2.71 2kknA12 ASN 131 HD21 -0.17 0.01 -0.28 -0.04 7.03 6.55 2kknA12 ASN 131 HD22 -0.17 0.57 -0.12 -0.04 7.74 7.97 2kknA12 PRO 132 HA -0.07 0.09 0.65 -0.51 4.44 4.59 2kknA12 PRO 132 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.27 2kknA12 PRO 132 HB3 -0.04 -0.00 -0.02 -0.04 2.02 1.92 2kknA12 PRO 132 HG2 -0.08 -0.09 -0.07 -0.04 2.03 1.74 2kknA12 PRO 132 HG3 -0.06 0.01 -0.07 -0.04 2.03 1.87 2kknA12 PRO 132 HD2 -0.27 0.25 0.37 -0.04 3.68 4.00 2kknA12 PRO 132 HD3 -0.20 0.20 0.07 -0.04 3.65 3.69 2kknA12 GLY 133 H -0.02 0.46 0.21 -0.55 8.43 8.54 2kknA12 GLY 133 HA2 -0.02 0.30 0.63 -0.51 4.01 4.41 2kknA12 GLY 133 HA3 0.00 -0.19 0.39 -0.51 4.01 3.71 2kknA12 SER 134 H 0.02 0.20 0.22 -0.55 8.46 8.36 2kknA12 SER 134 HA -0.00 0.05 0.34 -0.75 4.49 4.13 2kknA12 SER 134 HB2 0.05 -0.15 0.10 -0.04 3.95 3.92 2kknA12 SER 134 HB3 0.05 0.17 0.14 -0.04 3.93 4.24 2kknA12 LEU 135 H -0.01 0.39 0.09 -0.55 8.37 8.30 2kknA12 LEU 135 HA 0.03 0.15 0.22 -0.75 4.35 3.99 2kknA12 LEU 135 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.62 2kknA12 LEU 135 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2kknA12 LEU 135 HG -0.08 -0.03 -0.02 -0.04 1.64 1.47 2kknA12 LEU 135 HD13 -0.04 0.02 0.02 -0.04 0.93 0.88 2kknA12 LEU 135 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 2kknA12 ALA 136 H 0.03 -0.06 -0.74 -0.55 8.40 7.08 2kknA12 ALA 136 HA 0.01 0.20 0.65 -0.75 4.34 4.44 2kknA12 ALA 136 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 2kknA12 GLU 137 H 0.01 -0.02 0.06 -0.55 8.60 8.11 2kknA12 GLU 137 HA 0.01 0.30 0.90 -0.75 4.29 4.74 2kknA12 GLU 137 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.99 2kknA12 GLU 137 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 2kknA12 GLU 137 HG2 -0.01 0.10 -0.09 -0.04 2.34 2.30 2kknA12 GLU 137 HG3 -0.02 -0.12 -0.25 -0.04 2.34 1.91 2kknA12 GLY 138 H 0.03 0.24 0.00 -0.55 8.43 8.16 2kknA12 GLY 138 HA2 0.02 0.15 0.76 -0.51 4.01 4.44 2kknA12 GLY 138 HA3 0.03 -0.09 0.25 -0.51 4.01 3.69 2kknA12 SER 139 H 0.01 0.11 0.19 -0.55 8.46 8.22 2kknA12 SER 139 HA 0.06 0.14 0.87 -0.75 4.49 4.80 2kknA12 SER 139 HB2 -0.10 0.08 -0.54 -0.04 3.95 3.35 2kknA12 SER 139 HB3 -0.02 -0.13 -0.16 -0.04 3.93 3.58 2kknA12 TYR 140 H 0.13 0.30 0.22 -0.55 8.29 8.39 2kknA12 TYR 140 HA -0.01 0.13 0.60 -0.75 4.56 4.53 2kknA12 TYR 140 HB2 0.01 0.12 0.24 -0.04 3.06 3.40 2kknA12 TYR 140 HB3 0.01 -0.02 0.08 -0.04 2.98 3.02 2kknA12 TYR 140 HD2 0.02 0.09 -0.08 -0.04 7.15 7.14 2kknA12 TYR 140 HE2 0.06 0.01 -0.16 -0.04 6.85 6.72 2kknA12 ALA 141 H 0.19 0.47 0.32 -0.55 8.40 8.84 2kknA12 ALA 141 HA -0.08 0.44 1.25 -0.75 4.34 5.20 2kknA12 ALA 141 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.35 2kknA12 VAL 142 H -0.06 0.69 0.37 -0.55 8.24 8.69 2kknA12 VAL 142 HA -0.07 0.18 1.08 -0.75 4.13 4.56 2kknA12 VAL 142 HB -0.05 -0.03 0.15 -0.04 2.12 2.15 2kknA12 VAL 142 HG13 -0.28 0.00 -0.17 -0.04 0.97 0.48 2kknA12 VAL 142 HG23 0.13 -0.00 -0.13 -0.04 0.95 0.91 2kknA12 LEU 143 H -0.08 0.77 0.27 -0.55 8.37 8.78 2kknA12 LEU 143 HA -0.16 0.67 1.16 -0.75 4.35 5.26 2kknA12 LEU 143 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2kknA12 LEU 143 HB3 -0.20 -0.05 -0.11 -0.04 1.64 1.24 2kknA12 LEU 143 HG -0.51 0.01 -0.29 -0.04 1.64 0.81 2kknA12 LEU 143 HD13 0.05 0.01 -0.36 -0.04 0.93 0.59 2kknA12 LEU 143 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.55 2kknA12 GLU 144 H -0.12 0.41 0.30 -0.55 8.60 8.63 2kknA12 GLU 144 HA -0.01 0.21 1.04 -0.75 4.29 4.78 2kknA12 GLU 144 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 2kknA12 GLU 144 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 2kknA12 GLU 144 HG2 -0.00 -0.06 -0.33 -0.04 2.34 1.91 2kknA12 GLU 144 HG3 0.02 0.13 -0.03 -0.04 2.34 2.42 2kknA12 LEU 145 H 0.04 0.95 0.32 -0.55 8.37 9.13 2kknA12 LEU 145 HA -0.05 0.45 0.98 -0.75 4.35 4.97 2kknA12 LEU 145 HB2 0.09 -0.11 0.21 -0.04 1.64 1.79 2kknA12 LEU 145 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 2kknA12 LEU 145 HG 0.03 -0.01 -0.30 -0.04 1.64 1.31 2kknA12 LEU 145 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 2kknA12 LEU 145 HD23 -0.13 0.04 -0.28 -0.04 0.89 0.48 2kknA12 ASP 146 H -0.03 0.64 0.13 -0.55 8.40 8.60 2kknA12 ASP 146 HA 0.00 0.09 0.92 -0.75 4.63 4.88 2kknA12 ASP 146 HB2 0.00 0.03 -0.16 -0.04 2.71 2.54 2kknA12 ASP 146 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 2kknA12 GLY 147 H 0.00 0.19 0.14 -0.55 8.43 8.21 2kknA12 GLY 147 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2kknA12 GLY 147 HA3 -0.00 0.13 0.52 -0.51 4.01 4.14 2kknA12 GLY 148 H -0.01 -0.00 -0.60 -0.55 8.43 7.27 2kknA12 GLY 148 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.69 2kknA12 GLY 148 HA3 -0.01 0.20 0.64 -0.51 4.01 4.33 2kknA12 GLU 149 H -0.02 0.25 -0.47 -0.55 8.60 7.81 2kknA12 GLU 149 HA -0.04 0.17 0.70 -0.75 4.29 4.37 2kknA12 GLU 149 HB2 -0.02 0.07 0.02 -0.04 2.09 2.11 2kknA12 GLU 149 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 2kknA12 GLU 149 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2kknA12 GLU 149 HG3 -0.01 0.06 -0.10 -0.04 2.34 2.24 2kknA12 VAL 150 H -0.08 0.14 0.15 -0.55 8.24 7.89 2kknA12 VAL 150 HA -0.23 0.24 0.74 -0.75 4.13 4.13 2kknA12 VAL 150 HB -0.55 -0.02 -0.00 -0.04 2.12 1.51 2kknA12 VAL 150 HG13 -0.73 -0.01 -0.24 -0.04 0.97 -0.05 2kknA12 VAL 150 HG23 -0.15 0.01 -0.11 -0.04 0.95 0.66 2kknA12 ARG 151 H -0.27 0.41 0.19 -0.55 8.46 8.23 2kknA12 ARG 151 HA -0.11 0.18 0.94 -0.75 4.34 4.59 2kknA12 ARG 151 HB2 -0.07 0.06 0.03 -0.04 1.90 1.88 2kknA12 ARG 151 HB3 -0.10 -0.26 0.34 -0.04 1.80 1.75 2kknA12 ARG 151 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 2kknA12 ARG 151 HG3 -0.04 0.02 -0.23 -0.04 1.67 1.38 2kknA12 ARG 151 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2kknA12 ARG 151 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 2kknA12 PHE 152 H 0.02 0.24 0.02 -0.55 8.34 8.06 2kknA12 PHE 152 HA -0.04 0.10 0.65 -0.75 4.62 4.57 2kknA12 PHE 152 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 2kknA12 PHE 152 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.93 2kknA12 PHE 152 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.15 2kknA12 PHE 152 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 2kknA12 PHE 152 HZ -0.07 0.01 -0.10 -0.04 7.32 7.12 2kknA12 GLU 153 H -0.00 0.55 0.26 -0.55 8.60 8.87 2kknA12 GLU 153 HA 0.00 0.16 0.95 -0.75 4.29 4.65 2kknA12 GLU 153 HB2 -0.05 0.07 0.19 -0.04 2.09 2.26 2kknA12 GLU 153 HB3 -0.05 -0.01 -0.06 -0.04 1.99 1.83 2kknA12 GLU 153 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.24 2kknA12 GLU 153 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.03 2kknA12 LEU 154 H -0.04 0.20 0.08 -0.55 8.37 8.06 2kknA12 LEU 154 HA -0.13 0.39 1.01 -0.75 4.35 4.86 2kknA12 LEU 154 HB2 -0.05 -0.03 0.15 -0.04 1.64 1.67 2kknA12 LEU 154 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.52 2kknA12 LEU 154 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 2kknA12 LEU 154 HD13 -0.04 0.04 -0.15 -0.04 0.93 0.74 2kknA12 LEU 154 HD23 -0.01 -0.04 -0.29 -0.04 0.89 0.51 2kknA12 LYS 155 H -0.45 0.67 0.16 -0.55 8.42 8.24 2kknA12 LYS 155 HA -0.16 0.12 0.81 -0.75 4.32 4.34 2kknA12 LYS 155 HB2 -1.14 -0.02 0.00 -0.04 1.87 0.67 2kknA12 LYS 155 HB3 -0.20 0.03 -0.02 -0.04 1.79 1.55 2kknA12 LYS 155 HG2 -0.13 0.02 -0.21 -0.04 1.46 1.09 2kknA12 LYS 155 HG3 -0.29 0.02 -0.21 -0.04 1.46 0.93 2kknA12 LYS 155 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 2kknA12 LYS 155 HD3 0.00 0.01 -0.07 -0.04 1.68 1.59 2kknA12 LYS 155 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2kknA12 LYS 155 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2kknA12 THR 156 H -0.06 0.12 0.16 -0.55 8.28 7.96 2kknA12 THR 156 HA -0.01 0.04 0.27 -0.75 4.39 3.94 2kknA12 THR 156 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 2kknA12 THR 156 HG23 -0.02 0.02 0.00 -0.04 1.22 1.19 2kknA12 LEU 157 H 0.05 0.25 -0.06 -0.55 8.37 8.06 2kknA12 LEU 157 HA 0.09 0.19 0.70 -0.75 4.35 4.56 2kknA12 LEU 157 HB2 0.08 0.24 -0.01 -0.04 1.64 1.92 2kknA12 LEU 157 HB3 0.07 -0.02 0.04 -0.04 1.64 1.69 2kknA12 LEU 157 HG 0.32 -0.01 -0.21 -0.04 1.64 1.70 2kknA12 LEU 157 HD13 0.12 0.05 0.01 -0.04 0.93 1.06 2kknA12 LEU 157 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.96