============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 17 0.840 -5.538 -5.582 -7.109 -99.200 -91.000 PHE 32 1.000 -7.956 -3.438 -1.252 -99.200 -91.000 TYR 33 0.840 -7.945 5.873 -1.651 -99.200 -91.000 TRP 36 1.040 -16.488 8.457 0.069 -99.200 -91.000 TRP6 36 1.020 -16.662 9.083 -2.198 -99.200 -91.000 HIS 39 0.900 -11.312 3.531 10.696 -99.200 -91.000 TYR 47 0.840 -0.541 3.719 2.554 -99.200 -91.000 TYR 54 0.840 9.540 2.557 3.202 -99.200 -91.000 PHE 59 1.000 14.881 2.863 1.730 -99.200 -91.000 PHE 82 1.000 -16.146 0.921 1.813 -99.200 -91.000 TYR 88 0.840 -1.735 -8.190 -3.145 -99.200 -91.000 TYR 99 0.840 -1.072 -5.320 9.800 -99.200 -91.000 PHE 111 1.000 1.502 -4.547 6.606 -99.200 -91.000 TYR 118 0.840 12.813 -6.612 -2.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kp1A8 GLY 1 HA2 0.01 -0.04 0.16 -0.51 4.01 3.63 2kp1A8 GLY 1 HA3 0.01 -0.02 0.09 -0.51 4.01 3.59 2kp1A8 PRO 2 HA 0.00 0.04 0.66 -0.51 4.44 4.64 2kp1A8 PRO 2 HB2 0.00 -0.05 -0.00 -0.04 2.28 2.19 2kp1A8 PRO 2 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 2kp1A8 PRO 2 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 2kp1A8 PRO 2 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2kp1A8 PRO 2 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 2kp1A8 PRO 2 HD3 0.01 0.09 0.13 -0.04 3.65 3.85 2kp1A8 LEU 3 H 0.00 0.19 0.20 -0.55 8.37 8.21 2kp1A8 LEU 3 HA 0.00 0.12 0.53 -0.75 4.35 4.25 2kp1A8 LEU 3 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.73 2kp1A8 LEU 3 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 2kp1A8 LEU 3 HG 0.00 0.00 -0.01 -0.04 1.64 1.60 2kp1A8 LEU 3 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2kp1A8 LEU 3 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2kp1A8 GLY 4 H -0.00 0.06 -0.03 -0.55 8.43 7.91 2kp1A8 GLY 4 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2kp1A8 GLY 4 HA3 -0.00 0.16 0.43 -0.51 4.01 4.09 2kp1A8 SER 5 H -0.01 0.23 0.04 -0.55 8.46 8.17 2kp1A8 SER 5 HA -0.01 0.11 0.20 -0.75 4.49 4.03 2kp1A8 SER 5 HB2 -0.01 0.19 -0.06 -0.04 3.95 4.03 2kp1A8 SER 5 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 2kp1A8 GLU 6 H -0.01 0.00 -0.68 -0.55 8.60 7.37 2kp1A8 GLU 6 HA -0.01 0.13 0.79 -0.75 4.29 4.44 2kp1A8 GLU 6 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.05 2kp1A8 GLU 6 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2kp1A8 GLU 6 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.28 2kp1A8 GLU 6 HG3 -0.00 0.23 -0.13 -0.04 2.34 2.39 2kp1A8 GLY 7 H -0.02 0.24 0.03 -0.55 8.43 8.13 2kp1A8 GLY 7 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 2kp1A8 GLY 7 HA3 -0.02 0.19 0.81 -0.51 4.01 4.48 2kp1A8 PRO 8 HA -0.03 0.10 0.26 -0.51 4.44 4.26 2kp1A8 PRO 8 HB2 -0.05 0.05 -0.46 -0.04 2.28 1.77 2kp1A8 PRO 8 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2kp1A8 PRO 8 HG2 -0.06 -0.06 0.16 -0.04 2.03 2.03 2kp1A8 PRO 8 HG3 -0.04 0.09 0.14 -0.04 2.03 2.18 2kp1A8 PRO 8 HD2 -0.03 0.05 0.21 -0.04 3.68 3.86 2kp1A8 PRO 8 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 2kp1A8 VAL 9 H -0.07 0.00 -0.25 -0.55 8.24 7.38 2kp1A8 VAL 9 HA -0.11 0.21 0.70 -0.75 4.13 4.18 2kp1A8 VAL 9 HB -0.27 0.06 0.01 -0.04 2.12 1.87 2kp1A8 VAL 9 HG13 -0.02 -0.05 -0.18 -0.04 0.97 0.68 2kp1A8 VAL 9 HG23 -0.09 0.01 -0.62 -0.04 0.95 0.21 2kp1A8 THR 10 H -0.06 0.48 0.33 -0.55 8.28 8.48 2kp1A8 THR 10 HA -0.02 0.09 0.26 -0.75 4.39 3.96 2kp1A8 THR 10 HB -0.03 -0.08 0.16 -0.04 4.32 4.34 2kp1A8 THR 10 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 2kp1A8 VAL 11 H -0.00 0.27 0.22 -0.55 8.24 8.17 2kp1A8 VAL 11 HA 0.05 0.07 0.81 -0.75 4.13 4.30 2kp1A8 VAL 11 HB 0.03 0.00 0.17 -0.04 2.12 2.28 2kp1A8 VAL 11 HG13 0.14 -0.04 -0.21 -0.04 0.97 0.82 2kp1A8 VAL 11 HG23 0.01 0.05 0.00 -0.04 0.95 0.97 2kp1A8 VAL 12 H 0.02 0.91 0.43 -0.55 8.24 9.06 2kp1A8 VAL 12 HA 0.01 0.08 0.83 -0.75 4.13 4.29 2kp1A8 VAL 12 HB 0.01 0.01 0.07 -0.04 2.12 2.17 2kp1A8 VAL 12 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 2kp1A8 VAL 12 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.84 2kp1A8 VAL 13 H 0.01 0.17 0.15 -0.55 8.24 8.02 2kp1A8 VAL 13 HA -0.02 0.13 0.80 -0.75 4.13 4.28 2kp1A8 VAL 13 HB -0.00 -0.05 0.18 -0.04 2.12 2.21 2kp1A8 VAL 13 HG13 -0.00 0.05 0.04 -0.04 0.97 1.01 2kp1A8 VAL 13 HG23 0.01 -0.04 0.06 -0.04 0.95 0.94 2kp1A8 ALA 14 H -0.01 0.20 0.15 -0.55 8.40 8.19 2kp1A8 ALA 14 HA 0.04 0.08 0.26 -0.75 4.34 3.97 2kp1A8 ALA 14 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 2kp1A8 LYS 15 H 0.03 -0.03 -0.43 -0.55 8.42 7.44 2kp1A8 LYS 15 HA 0.05 0.17 0.51 -0.75 4.32 4.29 2kp1A8 LYS 15 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 2kp1A8 LYS 15 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 2kp1A8 LYS 15 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2kp1A8 LYS 15 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 2kp1A8 LYS 15 HD2 0.02 0.01 0.05 -0.04 1.69 1.72 2kp1A8 LYS 15 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 2kp1A8 LYS 15 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2kp1A8 LYS 15 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2kp1A8 ASN 16 H 0.04 0.20 -0.13 -0.55 8.53 8.09 2kp1A8 ASN 16 HA -0.01 0.23 0.54 -0.75 4.76 4.77 2kp1A8 ASN 16 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 2kp1A8 ASN 16 HB3 -0.02 0.05 0.12 -0.04 2.79 2.90 2kp1A8 ASN 16 HD21 0.01 -0.04 0.12 -0.04 7.03 7.07 2kp1A8 ASN 16 HD22 0.00 0.05 0.08 -0.04 7.74 7.84 2kp1A8 TYR 17 H 0.14 0.36 -0.38 -0.55 8.29 7.86 2kp1A8 TYR 17 HA -0.10 -0.02 0.35 -0.75 4.56 4.04 2kp1A8 TYR 17 HB2 -0.12 0.02 -0.08 -0.04 3.06 2.83 2kp1A8 TYR 17 HB3 -0.06 0.01 -0.01 -0.04 2.98 2.88 2kp1A8 TYR 17 HD2 -0.13 0.10 -0.03 -0.04 7.15 7.05 2kp1A8 TYR 17 HE2 -0.12 0.03 -0.10 -0.04 6.85 6.62 2kp1A8 ASN 18 H -0.15 0.23 -0.64 -0.55 8.53 7.42 2kp1A8 ASN 18 HA -0.64 0.13 0.21 -0.75 4.76 3.70 2kp1A8 ASN 18 HB2 -0.12 0.04 -0.03 -0.04 2.88 2.73 2kp1A8 ASN 18 HB3 -0.17 0.04 0.07 -0.04 2.79 2.69 2kp1A8 ASN 18 HD21 0.00 0.14 0.05 -0.04 7.03 7.18 2kp1A8 ASN 18 HD22 0.12 0.02 0.04 -0.04 7.74 7.89 2kp1A8 GLU 19 H -0.15 0.19 -0.57 -0.55 8.60 7.52 2kp1A8 GLU 19 HA -0.08 0.19 0.60 -0.75 4.29 4.23 2kp1A8 GLU 19 HB2 -0.07 -0.00 0.18 -0.04 2.09 2.16 2kp1A8 GLU 19 HB3 -0.05 0.01 0.01 -0.04 1.99 1.92 2kp1A8 GLU 19 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2kp1A8 GLU 19 HG3 -0.05 -0.01 -0.12 -0.04 2.34 2.12 2kp1A8 ILE 20 H -0.09 0.60 0.14 -0.55 8.25 8.35 2kp1A8 ILE 20 HA -0.06 0.14 0.44 -0.75 4.18 3.94 2kp1A8 ILE 20 HB -0.05 -0.07 0.04 -0.04 1.89 1.77 2kp1A8 ILE 20 HG12 -0.04 0.10 0.06 -0.04 1.49 1.57 2kp1A8 ILE 20 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.07 2kp1A8 ILE 20 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 2kp1A8 ILE 20 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 2kp1A8 VAL 21 H -0.16 0.20 0.05 -0.55 8.24 7.78 2kp1A8 VAL 21 HA -0.11 0.09 0.35 -0.75 4.13 3.71 2kp1A8 VAL 21 HB -0.22 0.23 0.13 -0.04 2.12 2.21 2kp1A8 VAL 21 HG13 -0.29 -0.01 -0.10 -0.04 0.97 0.53 2kp1A8 VAL 21 HG23 -0.02 -0.04 -0.06 -0.04 0.95 0.79 2kp1A8 LEU 22 H -0.31 0.10 -0.41 -0.55 8.37 7.21 2kp1A8 LEU 22 HA -0.25 0.18 0.51 -0.75 4.35 4.04 2kp1A8 LEU 22 HB2 -0.63 0.02 0.04 -0.04 1.64 1.02 2kp1A8 LEU 22 HB3 -0.27 0.27 0.02 -0.04 1.64 1.62 2kp1A8 LEU 22 HG -0.25 -0.03 -0.03 -0.04 1.64 1.29 2kp1A8 LEU 22 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 2kp1A8 LEU 22 HD23 0.09 0.01 0.06 -0.04 0.89 1.00 2kp1A8 ASP 23 H -0.09 0.18 -1.05 -0.55 8.40 6.89 2kp1A8 ASP 23 HA -0.03 0.08 0.61 -0.75 4.63 4.54 2kp1A8 ASP 23 HB2 -0.05 0.31 0.09 -0.04 2.71 3.02 2kp1A8 ASP 23 HB3 -0.03 0.09 0.03 -0.04 2.70 2.75 2kp1A8 ASP 24 H 0.01 0.15 0.12 -0.55 8.40 8.13 2kp1A8 ASP 24 HA 0.07 0.30 0.86 -0.75 4.63 5.11 2kp1A8 ASP 24 HB2 0.05 -0.06 0.11 -0.04 2.71 2.77 2kp1A8 ASP 24 HB3 0.05 0.06 -0.06 -0.04 2.70 2.71 2kp1A8 THR 25 H 0.03 0.10 -0.21 -0.55 8.28 7.65 2kp1A8 THR 25 HA 0.09 0.22 0.90 -0.75 4.39 4.85 2kp1A8 THR 25 HB 0.03 0.02 0.10 -0.04 4.32 4.43 2kp1A8 THR 25 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.15 2kp1A8 LYS 26 H 0.04 0.18 -0.15 -0.55 8.42 7.93 2kp1A8 LYS 26 HA -0.17 0.16 0.50 -0.75 4.32 4.06 2kp1A8 LYS 26 HB2 -0.24 -0.01 -0.71 -0.04 1.87 0.87 2kp1A8 LYS 26 HB3 -0.24 0.32 -0.42 -0.04 1.79 1.41 2kp1A8 LYS 26 HG2 -0.05 0.02 -0.47 -0.04 1.46 0.92 2kp1A8 LYS 26 HG3 -0.09 0.01 -0.46 -0.04 1.46 0.88 2kp1A8 LYS 26 HD2 -0.07 0.07 -0.27 -0.04 1.69 1.38 2kp1A8 LYS 26 HD3 -0.03 -0.25 -0.21 -0.04 1.68 1.15 2kp1A8 LYS 26 HE2 -0.04 0.09 -0.10 -0.04 2.99 2.90 2kp1A8 LYS 26 HE3 -0.05 0.05 -0.12 -0.04 2.99 2.83 2kp1A8 ASP 27 H -0.10 0.67 0.36 -0.55 8.40 8.79 2kp1A8 ASP 27 HA 0.10 0.15 0.81 -0.75 4.63 4.93 2kp1A8 ASP 27 HB2 0.04 0.07 0.29 -0.04 2.71 3.07 2kp1A8 ASP 27 HB3 0.06 0.02 0.04 -0.04 2.70 2.78 2kp1A8 VAL 28 H 0.08 0.86 0.36 -0.55 8.24 8.99 2kp1A8 VAL 28 HA -0.01 0.30 1.17 -0.75 4.13 4.83 2kp1A8 VAL 28 HB 0.01 0.17 0.31 -0.04 2.12 2.57 2kp1A8 VAL 28 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.70 2kp1A8 VAL 28 HG23 -0.02 0.10 -0.13 -0.04 0.95 0.86 2kp1A8 LEU 29 H -0.04 0.51 0.25 -0.55 8.37 8.54 2kp1A8 LEU 29 HA -0.07 0.09 0.83 -0.75 4.35 4.44 2kp1A8 LEU 29 HB2 -0.12 0.01 0.21 -0.04 1.64 1.69 2kp1A8 LEU 29 HB3 -0.02 -0.00 -0.06 -0.04 1.64 1.52 2kp1A8 LEU 29 HG -0.27 -0.01 -0.08 -0.04 1.64 1.24 2kp1A8 LEU 29 HD13 -0.23 -0.00 -0.05 -0.04 0.93 0.60 2kp1A8 LEU 29 HD23 -0.99 -0.00 -0.12 -0.04 0.89 -0.26 2kp1A8 ILE 30 H 0.09 0.80 0.39 -0.55 8.25 8.98 2kp1A8 ILE 30 HA 0.03 0.45 1.08 -0.75 4.18 4.99 2kp1A8 ILE 30 HB -0.02 0.05 -0.07 -0.04 1.89 1.80 2kp1A8 ILE 30 HG12 -0.40 -0.07 -0.28 -0.04 1.49 0.70 2kp1A8 ILE 30 HG13 -0.12 -0.01 -0.34 -0.04 1.21 0.70 2kp1A8 ILE 30 HG23 0.05 0.07 -0.02 -0.04 0.93 0.99 2kp1A8 ILE 30 HD13 -0.42 -0.00 -0.19 -0.04 0.88 0.23 2kp1A8 GLU 31 H 0.02 0.39 0.28 -0.55 8.60 8.75 2kp1A8 GLU 31 HA 0.04 0.31 1.08 -0.75 4.29 4.96 2kp1A8 GLU 31 HB2 -0.45 -0.01 -0.07 -0.04 2.09 1.53 2kp1A8 GLU 31 HB3 -0.30 -0.01 0.14 -0.04 1.99 1.78 2kp1A8 GLU 31 HG2 -0.11 -0.02 -0.24 -0.04 2.34 1.92 2kp1A8 GLU 31 HG3 -0.11 0.03 -0.06 -0.04 2.34 2.15 2kp1A8 PHE 32 H 0.25 0.84 0.35 -0.55 8.34 9.21 2kp1A8 PHE 32 HA -0.00 0.22 0.88 -0.75 4.62 4.97 2kp1A8 PHE 32 HB2 -0.03 -0.30 0.35 -0.04 3.15 3.13 2kp1A8 PHE 32 HB3 -0.11 0.06 0.12 -0.04 3.06 3.09 2kp1A8 PHE 32 HD2 -0.07 0.15 -0.00 -0.04 7.28 7.32 2kp1A8 PHE 32 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.09 2kp1A8 PHE 32 HZ -0.07 -0.00 -0.13 -0.04 7.32 7.08 2kp1A8 TYR 33 H -0.03 0.51 0.54 -0.55 8.29 8.76 2kp1A8 TYR 33 HA 0.07 0.15 0.86 -0.75 4.56 4.89 2kp1A8 TYR 33 HB2 -0.03 -0.09 0.15 -0.04 3.06 3.04 2kp1A8 TYR 33 HB3 -0.04 0.10 -0.26 -0.04 2.98 2.74 2kp1A8 TYR 33 HD2 -0.10 0.15 -0.24 -0.04 7.15 6.92 2kp1A8 TYR 33 HE2 -0.10 -0.01 -0.28 -0.04 6.85 6.42 2kp1A8 ALA 34 H 0.19 0.37 0.25 -0.55 8.40 8.67 2kp1A8 ALA 34 HA -0.49 0.10 0.59 -0.75 4.34 3.78 2kp1A8 ALA 34 HB3 -0.11 0.04 0.01 -0.04 1.41 1.31 2kp1A8 PRO 35 HA 0.02 0.14 0.23 -0.51 4.44 4.33 2kp1A8 PRO 35 HB2 -0.13 0.12 -0.02 -0.04 2.28 2.21 2kp1A8 PRO 35 HB3 -0.07 0.08 0.07 -0.04 2.02 2.06 2kp1A8 PRO 35 HG2 -1.09 0.12 0.06 -0.04 2.03 1.08 2kp1A8 PRO 35 HG3 -0.51 0.07 0.07 -0.04 2.03 1.62 2kp1A8 PRO 35 HD2 -2.81 0.11 0.17 -0.04 3.68 1.11 2kp1A8 PRO 35 HD3 -1.04 0.09 0.24 -0.04 3.65 2.90 2kp1A8 TRP 36 H -0.93 0.08 -0.22 -0.55 7.97 6.35 2kp1A8 TRP 36 HA 0.04 0.25 0.63 -0.75 4.62 4.78 2kp1A8 TRP 36 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 2kp1A8 TRP 36 HB3 0.02 0.06 0.01 -0.04 3.23 3.28 2kp1A8 TRP 36 HD1 -0.05 -0.01 -0.26 -0.04 7.22 6.87 2kp1A8 TRP 36 HE1 -0.02 0.04 -0.04 -0.04 10.20 10.14 2kp1A8 TRP 36 HE3 0.02 0.04 -0.03 -0.04 7.59 7.58 2kp1A8 TRP 36 HZ2 0.02 0.04 -0.04 -0.04 7.44 7.42 2kp1A8 TRP 36 HZ3 0.02 0.05 -0.01 -0.04 7.13 7.14 2kp1A8 TRP 36 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 2kp1A8 CYS 37 H 0.01 0.22 -0.59 -0.55 8.50 7.59 2kp1A8 CYS 37 HA 0.16 0.13 0.51 -0.75 4.58 4.63 2kp1A8 CYS 37 HB2 0.11 0.05 0.06 -0.04 2.97 3.14 2kp1A8 CYS 37 HB3 0.11 0.13 0.21 -0.04 2.97 3.39 2kp1A8 GLY 38 H 0.12 0.21 0.21 -0.55 8.43 8.42 2kp1A8 GLY 38 HA2 0.08 0.17 0.35 -0.51 4.01 4.10 2kp1A8 GLY 38 HA3 0.11 0.10 0.34 -0.51 4.01 4.04 2kp1A8 HIS 39 H 0.25 0.06 -0.10 -0.55 8.41 8.08 2kp1A8 HIS 39 HA 0.03 0.16 0.40 -0.75 4.63 4.46 2kp1A8 HIS 39 HB2 0.06 -0.05 0.10 -0.04 3.26 3.34 2kp1A8 HIS 39 HB3 0.05 0.06 -0.03 -0.04 3.20 3.23 2kp1A8 HIS 39 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.86 2kp1A8 HIS 39 HE1 0.03 0.04 -0.03 -0.04 7.75 7.75 2kp1A8 CYS 40 H 0.15 0.03 -0.27 -0.55 8.50 7.86 2kp1A8 CYS 40 HA 0.03 0.05 0.36 -0.75 4.58 4.26 2kp1A8 CYS 40 HB2 0.15 -0.16 0.20 -0.04 2.97 3.12 2kp1A8 CYS 40 HB3 0.09 0.25 0.18 -0.04 2.97 3.44 2kp1A8 LYS 41 H 0.05 0.46 -0.38 -0.55 8.42 8.00 2kp1A8 LYS 41 HA -0.01 0.03 0.32 -0.75 4.32 3.90 2kp1A8 LYS 41 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 2kp1A8 LYS 41 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 2kp1A8 LYS 41 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 2kp1A8 LYS 41 HG3 0.05 0.24 -0.04 -0.04 1.46 1.67 2kp1A8 LYS 41 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.64 2kp1A8 LYS 41 HD3 0.08 0.11 -0.01 -0.04 1.68 1.82 2kp1A8 LYS 41 HE2 0.10 -0.02 -0.59 -0.04 2.99 2.43 2kp1A8 LYS 41 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.89 2kp1A8 ALA 42 H -0.00 0.41 -0.61 -0.55 8.40 7.66 2kp1A8 ALA 42 HA -0.02 0.17 0.89 -0.75 4.34 4.63 2kp1A8 ALA 42 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2kp1A8 LEU 43 H -0.02 0.31 -0.04 -0.55 8.37 8.07 2kp1A8 LEU 43 HA -0.03 0.04 0.61 -0.75 4.35 4.21 2kp1A8 LEU 43 HB2 -0.05 0.14 0.16 -0.04 1.64 1.85 2kp1A8 LEU 43 HB3 -0.17 -0.03 0.06 -0.04 1.64 1.45 2kp1A8 LEU 43 HG -0.02 -0.26 0.02 -0.04 1.64 1.34 2kp1A8 LEU 43 HD13 0.01 0.10 -0.16 -0.04 0.93 0.84 2kp1A8 LEU 43 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2kp1A8 ALA 44 H -0.04 0.21 -0.18 -0.55 8.40 7.85 2kp1A8 ALA 44 HA -0.03 0.04 0.38 -0.75 4.34 3.98 2kp1A8 ALA 44 HB3 -0.04 0.07 0.03 -0.04 1.41 1.43 2kp1A8 PRO 45 HA -0.01 0.10 0.24 -0.51 4.44 4.26 2kp1A8 PRO 45 HB2 -0.00 0.02 -0.10 -0.04 2.28 2.16 2kp1A8 PRO 45 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 2kp1A8 PRO 45 HG2 -0.01 0.14 -0.00 -0.04 2.03 2.12 2kp1A8 PRO 45 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2kp1A8 PRO 45 HD2 -0.01 0.23 -0.52 -0.04 3.68 3.34 2kp1A8 PRO 45 HD3 -0.01 0.20 -0.14 -0.04 3.65 3.65 2kp1A8 LYS 46 H 0.02 0.26 -0.68 -0.55 8.42 7.46 2kp1A8 LYS 46 HA -0.01 0.07 0.49 -0.75 4.32 4.12 2kp1A8 LYS 46 HB2 0.01 -0.11 -0.23 -0.04 1.87 1.51 2kp1A8 LYS 46 HB3 0.02 0.05 -0.17 -0.04 1.79 1.65 2kp1A8 LYS 46 HG2 0.16 0.25 -0.06 -0.04 1.46 1.77 2kp1A8 LYS 46 HG3 0.16 -0.02 -0.26 -0.04 1.46 1.30 2kp1A8 LYS 46 HD2 0.03 -0.16 -0.19 -0.04 1.69 1.33 2kp1A8 LYS 46 HD3 0.01 0.09 0.01 -0.04 1.68 1.75 2kp1A8 LYS 46 HE2 0.07 0.05 0.03 -0.04 2.99 3.10 2kp1A8 LYS 46 HE3 0.00 -0.32 0.10 -0.04 2.99 2.74 2kp1A8 TYR 47 H 0.12 0.25 -0.31 -0.55 8.29 7.80 2kp1A8 TYR 47 HA -0.10 0.05 0.31 -0.75 4.56 4.07 2kp1A8 TYR 47 HB2 -0.08 0.38 0.21 -0.04 3.06 3.53 2kp1A8 TYR 47 HB3 -0.11 0.02 -0.02 -0.04 2.98 2.83 2kp1A8 TYR 47 HD2 -0.10 -0.04 -0.16 -0.04 7.15 6.80 2kp1A8 TYR 47 HE2 -0.09 0.11 -0.12 -0.04 6.85 6.71 2kp1A8 GLU 48 H 0.03 0.68 -0.07 -0.55 8.60 8.69 2kp1A8 GLU 48 HA -0.05 0.03 0.51 -0.75 4.29 4.03 2kp1A8 GLU 48 HB2 -0.02 0.04 0.09 -0.04 2.09 2.17 2kp1A8 GLU 48 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 2kp1A8 GLU 48 HG2 -0.01 0.18 0.01 -0.04 2.34 2.48 2kp1A8 GLU 48 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.24 2kp1A8 GLU 49 H -0.04 0.34 -0.28 -0.55 8.60 8.08 2kp1A8 GLU 49 HA -0.04 0.09 0.30 -0.75 4.29 3.88 2kp1A8 GLU 49 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 2kp1A8 GLU 49 HB3 -0.05 0.01 0.21 -0.04 1.99 2.12 2kp1A8 GLU 49 HG2 -0.05 -0.03 -0.14 -0.04 2.34 2.08 2kp1A8 GLU 49 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 2kp1A8 LEU 50 H -0.12 0.69 -0.03 -0.55 8.37 8.35 2kp1A8 LEU 50 HA -0.27 0.04 0.37 -0.75 4.35 3.73 2kp1A8 LEU 50 HB2 -0.22 -0.05 0.17 -0.04 1.64 1.49 2kp1A8 LEU 50 HB3 -0.28 0.10 0.12 -0.04 1.64 1.53 2kp1A8 LEU 50 HG -0.73 0.00 -0.24 -0.04 1.64 0.63 2kp1A8 LEU 50 HD13 -0.87 -0.00 -0.01 -0.04 0.93 -0.00 2kp1A8 LEU 50 HD23 -0.33 -0.00 -0.10 -0.04 0.89 0.41 2kp1A8 GLY 51 H -0.23 0.19 -0.42 -0.55 8.43 7.42 2kp1A8 GLY 51 HA2 -0.21 -0.01 0.45 -0.51 4.01 3.74 2kp1A8 GLY 51 HA3 -0.24 0.16 0.27 -0.51 4.01 3.69 2kp1A8 ALA 52 H -0.09 0.51 -0.36 -0.55 8.40 7.92 2kp1A8 ALA 52 HA -0.02 0.08 0.45 -0.75 4.34 4.09 2kp1A8 ALA 52 HB3 -0.02 0.04 0.16 -0.04 1.41 1.54 2kp1A8 LEU 53 H -0.03 0.61 -0.12 -0.55 8.37 8.29 2kp1A8 LEU 53 HA 0.09 -0.01 0.16 -0.75 4.35 3.83 2kp1A8 LEU 53 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 2kp1A8 LEU 53 HB3 0.17 -0.06 0.03 -0.04 1.64 1.74 2kp1A8 LEU 53 HG -0.01 0.28 0.14 -0.04 1.64 2.00 2kp1A8 LEU 53 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.78 2kp1A8 LEU 53 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2kp1A8 TYR 54 H 0.10 0.69 -0.22 -0.55 8.29 8.30 2kp1A8 TYR 54 HA 0.14 -0.00 0.47 -0.75 4.56 4.41 2kp1A8 TYR 54 HB2 -0.10 0.06 0.09 -0.04 3.06 3.08 2kp1A8 TYR 54 HB3 -0.05 0.14 -0.05 -0.04 2.98 2.98 2kp1A8 TYR 54 HD2 -0.09 -0.06 -0.25 -0.04 7.15 6.71 2kp1A8 TYR 54 HE2 -0.23 0.01 -0.07 -0.04 6.85 6.53 2kp1A8 ALA 55 H 0.06 0.57 -0.10 -0.55 8.40 8.38 2kp1A8 ALA 55 HA 0.02 0.07 0.57 -0.75 4.34 4.24 2kp1A8 ALA 55 HB3 -0.02 -0.03 0.26 -0.04 1.41 1.58 2kp1A8 LYS 56 H 0.07 0.05 -0.73 -0.55 8.42 7.24 2kp1A8 LYS 56 HA -0.01 0.15 0.99 -0.75 4.32 4.71 2kp1A8 LYS 56 HB2 0.01 0.20 -0.03 -0.04 1.87 2.02 2kp1A8 LYS 56 HB3 0.02 -0.08 -0.06 -0.04 1.79 1.63 2kp1A8 LYS 56 HG2 0.00 -0.09 -0.02 -0.04 1.46 1.31 2kp1A8 LYS 56 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2kp1A8 LYS 56 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 2kp1A8 LYS 56 HD3 -0.01 0.11 0.18 -0.04 1.68 1.92 2kp1A8 LYS 56 HE2 -0.01 0.10 -0.10 -0.04 2.99 2.94 2kp1A8 LYS 56 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 2kp1A8 SER 57 H 0.08 0.29 0.08 -0.55 8.46 8.36 2kp1A8 SER 57 HA -0.06 0.14 0.52 -0.75 4.49 4.33 2kp1A8 SER 57 HB2 0.20 0.07 0.17 -0.04 3.95 4.34 2kp1A8 SER 57 HB3 -0.07 -0.13 0.21 -0.04 3.93 3.89 2kp1A8 GLU 58 H -0.42 0.16 0.16 -0.55 8.60 7.96 2kp1A8 GLU 58 HA -0.23 0.14 0.28 -0.75 4.29 3.73 2kp1A8 GLU 58 HB2 -0.61 0.01 0.14 -0.04 2.09 1.59 2kp1A8 GLU 58 HB3 -0.28 0.04 0.21 -0.04 1.99 1.92 2kp1A8 GLU 58 HG2 -0.24 -0.07 0.14 -0.04 2.34 2.13 2kp1A8 GLU 58 HG3 -0.19 0.02 0.07 -0.04 2.34 2.20 2kp1A8 PHE 59 H -0.23 0.33 -1.05 -0.55 8.34 6.85 2kp1A8 PHE 59 HA -0.18 0.20 0.96 -0.75 4.62 4.85 2kp1A8 PHE 59 HB2 -0.35 0.17 0.07 -0.04 3.15 3.00 2kp1A8 PHE 59 HB3 -0.43 -0.07 0.18 -0.04 3.06 2.71 2kp1A8 PHE 59 HD2 -0.15 0.11 -0.05 -0.04 7.28 7.15 2kp1A8 PHE 59 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.28 2kp1A8 PHE 59 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 2kp1A8 LYS 60 H -0.06 0.39 0.15 -0.55 8.42 8.34 2kp1A8 LYS 60 HA -0.01 0.28 0.48 -0.75 4.32 4.31 2kp1A8 LYS 60 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 2kp1A8 LYS 60 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 2kp1A8 LYS 60 HG2 -0.06 0.24 0.05 -0.04 1.46 1.64 2kp1A8 LYS 60 HG3 -0.05 -0.09 -0.21 -0.04 1.46 1.07 2kp1A8 LYS 60 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 2kp1A8 LYS 60 HD3 -0.02 -0.04 -0.43 -0.04 1.68 1.15 2kp1A8 LYS 60 HE2 -0.06 0.03 -0.16 -0.04 2.99 2.76 2kp1A8 LYS 60 HE3 -0.05 -0.11 -0.09 -0.04 2.99 2.71 2kp1A8 ASP 61 H -0.09 -0.00 -0.70 -0.55 8.40 7.06 2kp1A8 ASP 61 HA -0.10 0.22 0.59 -0.75 4.63 4.59 2kp1A8 ASP 61 HB2 -0.07 0.00 -0.10 -0.04 2.71 2.50 2kp1A8 ASP 61 HB3 -0.09 0.00 -0.06 -0.04 2.70 2.51 2kp1A8 ARG 62 H -0.14 0.43 -0.27 -0.55 8.46 7.92 2kp1A8 ARG 62 HA -0.79 0.18 0.82 -0.75 4.34 3.80 2kp1A8 ARG 62 HB2 -0.08 0.01 0.16 -0.04 1.90 1.95 2kp1A8 ARG 62 HB3 -0.10 0.09 0.30 -0.04 1.80 2.04 2kp1A8 ARG 62 HG2 -0.11 -0.11 -0.11 -0.04 1.67 1.30 2kp1A8 ARG 62 HG3 -0.02 0.05 0.09 -0.04 1.67 1.75 2kp1A8 ARG 62 HD2 0.20 0.03 0.03 -0.04 3.22 3.44 2kp1A8 ARG 62 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 2kp1A8 VAL 63 H -0.15 0.72 0.33 -0.55 8.24 8.59 2kp1A8 VAL 63 HA -0.10 0.26 0.73 -0.75 4.13 4.26 2kp1A8 VAL 63 HB -0.06 -0.06 -0.01 -0.04 2.12 1.94 2kp1A8 VAL 63 HG13 -0.19 -0.02 -0.01 -0.04 0.97 0.71 2kp1A8 VAL 63 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 2kp1A8 VAL 64 H -0.04 0.73 0.28 -0.55 8.24 8.66 2kp1A8 VAL 64 HA -0.02 0.18 0.92 -0.75 4.13 4.45 2kp1A8 VAL 64 HB -0.04 -0.00 0.02 -0.04 2.12 2.06 2kp1A8 VAL 64 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 2kp1A8 VAL 64 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 2kp1A8 ILE 65 H -0.06 0.23 0.14 -0.55 8.25 8.00 2kp1A8 ILE 65 HA -0.15 0.14 1.03 -0.75 4.18 4.44 2kp1A8 ILE 65 HB -0.27 -0.01 0.22 -0.04 1.89 1.79 2kp1A8 ILE 65 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.36 2kp1A8 ILE 65 HG13 -0.31 -0.04 -0.26 -0.04 1.21 0.55 2kp1A8 ILE 65 HG23 -0.90 -0.00 -0.04 -0.04 0.93 -0.06 2kp1A8 ILE 65 HD13 -0.14 0.01 -0.19 -0.04 0.88 0.52 2kp1A8 ALA 66 H -0.04 0.84 0.36 -0.55 8.40 9.01 2kp1A8 ALA 66 HA -0.03 0.24 0.89 -0.75 4.34 4.69 2kp1A8 ALA 66 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 2kp1A8 LYS 67 H 0.02 0.66 0.39 -0.55 8.42 8.94 2kp1A8 LYS 67 HA 0.04 -0.06 0.86 -0.75 4.32 4.41 2kp1A8 LYS 67 HB2 0.08 -0.03 -0.12 -0.04 1.87 1.76 2kp1A8 LYS 67 HB3 0.24 0.02 0.05 -0.04 1.79 2.05 2kp1A8 LYS 67 HG2 0.09 0.03 0.01 -0.04 1.46 1.55 2kp1A8 LYS 67 HG3 0.21 -0.02 -0.51 -0.04 1.46 1.11 2kp1A8 LYS 67 HD2 -0.68 -0.04 -0.12 -0.04 1.69 0.81 2kp1A8 LYS 67 HD3 -0.04 -0.05 -0.15 -0.04 1.68 1.40 2kp1A8 LYS 67 HE2 -0.07 0.09 -0.22 -0.04 2.99 2.75 2kp1A8 LYS 67 HE3 -0.27 -0.03 -0.16 -0.04 2.99 2.49 2kp1A8 VAL 68 H 0.02 0.59 0.31 -0.55 8.24 8.61 2kp1A8 VAL 68 HA -0.02 0.21 0.64 -0.75 4.13 4.20 2kp1A8 VAL 68 HB -0.18 0.12 -0.06 -0.04 2.12 1.96 2kp1A8 VAL 68 HG13 -0.54 -0.03 -0.14 -0.04 0.97 0.22 2kp1A8 VAL 68 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.76 2kp1A8 ASP 69 H -0.18 0.20 0.16 -0.55 8.40 8.04 2kp1A8 ASP 69 HA -0.92 0.17 0.92 -0.75 4.63 4.05 2kp1A8 ASP 69 HB2 -0.55 0.12 0.06 -0.04 2.71 2.30 2kp1A8 ASP 69 HB3 -0.26 -0.05 0.22 -0.04 2.70 2.56 2kp1A8 ALA 70 H -0.24 0.81 0.48 -0.55 8.40 8.91 2kp1A8 ALA 70 HA -0.04 0.15 0.33 -0.75 4.34 4.03 2kp1A8 ALA 70 HB3 -0.16 0.00 0.11 -0.04 1.41 1.32 2kp1A8 THR 71 H -0.12 -0.13 -0.36 -0.55 8.28 7.12 2kp1A8 THR 71 HA 0.08 0.34 1.01 -0.75 4.39 5.08 2kp1A8 THR 71 HB 0.48 0.05 -0.09 -0.04 4.32 4.72 2kp1A8 THR 71 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 2kp1A8 ALA 72 H -0.11 -0.11 -0.06 -0.55 8.40 7.57 2kp1A8 ALA 72 HA 0.05 0.25 0.80 -0.75 4.34 4.69 2kp1A8 ALA 72 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 2kp1A8 ASN 73 H -0.08 0.29 -0.05 -0.55 8.53 8.14 2kp1A8 ASN 73 HA -0.02 0.20 0.96 -0.75 4.76 5.15 2kp1A8 ASN 73 HB2 -0.06 0.07 0.22 -0.04 2.88 3.06 2kp1A8 ASN 73 HB3 -0.03 -0.19 0.22 -0.04 2.79 2.75 2kp1A8 ASN 73 HD21 -0.04 0.23 -0.46 -0.04 7.03 6.72 2kp1A8 ASN 73 HD22 -0.06 0.04 -0.06 -0.04 7.74 7.63 2kp1A8 ASP 74 H -0.00 0.18 -0.13 -0.55 8.40 7.90 2kp1A8 ASP 74 HA -0.02 0.10 0.40 -0.75 4.63 4.36 2kp1A8 ASP 74 HB2 0.01 0.03 0.04 -0.04 2.71 2.74 2kp1A8 ASP 74 HB3 0.01 -0.05 0.11 -0.04 2.70 2.72 2kp1A8 VAL 75 H -0.05 0.21 0.27 -0.55 8.24 8.13 2kp1A8 VAL 75 HA -0.03 0.18 0.86 -0.75 4.13 4.39 2kp1A8 VAL 75 HB -0.05 -0.12 0.07 -0.04 2.12 1.98 2kp1A8 VAL 75 HG13 -0.02 0.07 -0.06 -0.04 0.97 0.91 2kp1A8 VAL 75 HG23 -0.08 0.05 0.01 -0.04 0.95 0.89 2kp1A8 PRO 76 HA 0.00 0.15 0.63 -0.51 4.44 4.71 2kp1A8 PRO 76 HB2 0.05 0.03 0.07 -0.04 2.28 2.39 2kp1A8 PRO 76 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 2kp1A8 PRO 76 HG2 0.14 0.05 -0.15 -0.04 2.03 2.02 2kp1A8 PRO 76 HG3 0.12 0.05 0.01 -0.04 2.03 2.17 2kp1A8 PRO 76 HD2 0.00 0.03 0.19 -0.04 3.68 3.87 2kp1A8 PRO 76 HD3 0.04 0.22 0.20 -0.04 3.65 4.06 2kp1A8 ASP 77 H -0.02 -0.05 -0.28 -0.55 8.40 7.50 2kp1A8 ASP 77 HA 0.09 0.14 0.45 -0.75 4.63 4.55 2kp1A8 ASP 77 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.64 2kp1A8 ASP 77 HB3 0.00 0.01 -0.16 -0.04 2.70 2.51 2kp1A8 GLU 78 H 0.01 0.12 0.07 -0.55 8.60 8.26 2kp1A8 GLU 78 HA -0.10 0.13 0.56 -0.75 4.29 4.12 2kp1A8 GLU 78 HB2 -0.01 0.04 0.03 -0.04 2.09 2.10 2kp1A8 GLU 78 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2kp1A8 GLU 78 HG2 -0.06 -0.04 -0.37 -0.04 2.34 1.83 2kp1A8 GLU 78 HG3 -0.05 0.06 -0.05 -0.04 2.34 2.25 2kp1A8 ILE 79 H -0.19 0.24 0.14 -0.55 8.25 7.89 2kp1A8 ILE 79 HA -0.38 0.05 0.60 -0.75 4.18 3.70 2kp1A8 ILE 79 HB -0.23 0.05 -0.01 -0.04 1.89 1.66 2kp1A8 ILE 79 HG12 -0.41 0.09 -0.21 -0.04 1.49 0.92 2kp1A8 ILE 79 HG13 -0.40 0.04 -0.05 -0.04 1.21 0.76 2kp1A8 ILE 79 HG23 -0.26 -0.02 -0.43 -0.04 0.93 0.18 2kp1A8 ILE 79 HD13 -0.93 0.02 -0.18 -0.04 0.88 -0.25 2kp1A8 GLN 80 H -0.11 0.11 0.00 -0.55 8.47 7.92 2kp1A8 GLN 80 HA -0.05 0.24 0.82 -0.75 4.36 4.61 2kp1A8 GLN 80 HB2 -0.02 0.00 0.02 -0.04 2.15 2.11 2kp1A8 GLN 80 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.92 2kp1A8 GLN 80 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 2kp1A8 GLN 80 HG3 -0.00 -0.03 0.08 -0.04 2.39 2.41 2kp1A8 GLN 80 HE21 -0.01 0.03 -0.13 -0.04 6.97 6.82 2kp1A8 GLN 80 HE22 -0.00 -0.05 -0.13 -0.04 7.69 7.47 2kp1A8 GLY 81 H -0.06 0.00 -0.17 -0.55 8.43 7.66 2kp1A8 GLY 81 HA2 -0.00 0.22 0.81 -0.51 4.01 4.53 2kp1A8 GLY 81 HA3 0.01 -0.06 0.37 -0.51 4.01 3.81 2kp1A8 PHE 82 H 0.09 0.14 0.19 -0.55 8.34 8.20 2kp1A8 PHE 82 HA -0.05 0.29 0.73 -0.75 4.62 4.84 2kp1A8 PHE 82 HB2 -0.02 0.04 0.01 -0.04 3.15 3.14 2kp1A8 PHE 82 HB3 -0.02 -0.07 0.09 -0.04 3.06 3.02 2kp1A8 PHE 82 HD2 0.01 0.01 -0.16 -0.04 7.28 7.10 2kp1A8 PHE 82 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.23 2kp1A8 PHE 82 HZ 0.10 -0.00 -0.08 -0.04 7.32 7.29 2kp1A8 PRO 83 HA 0.11 0.18 0.74 -0.51 4.44 4.97 2kp1A8 PRO 83 HB2 0.13 0.08 0.04 -0.04 2.28 2.49 2kp1A8 PRO 83 HB3 0.18 0.19 0.33 -0.04 2.02 2.68 2kp1A8 PRO 83 HG2 0.13 -0.02 0.07 -0.04 2.03 2.16 2kp1A8 PRO 83 HG3 0.24 -0.06 0.04 -0.04 2.03 2.20 2kp1A8 PRO 83 HD2 0.06 0.11 0.28 -0.04 3.68 4.09 2kp1A8 PRO 83 HD3 0.21 0.08 0.20 -0.04 3.65 4.11 2kp1A8 THR 84 H 0.24 0.37 0.32 -0.55 8.28 8.66 2kp1A8 THR 84 HA 0.13 0.26 0.79 -0.75 4.39 4.83 2kp1A8 THR 84 HB -0.09 0.00 -0.04 -0.04 4.32 4.15 2kp1A8 THR 84 HG23 0.11 0.07 -0.07 -0.04 1.22 1.28 2kp1A8 ILE 85 H 0.23 0.75 0.29 -0.55 8.25 8.97 2kp1A8 ILE 85 HA 0.19 0.42 1.32 -0.75 4.18 5.36 2kp1A8 ILE 85 HB 0.35 -0.11 0.01 -0.04 1.89 2.10 2kp1A8 ILE 85 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 2kp1A8 ILE 85 HG13 0.12 0.06 -0.19 -0.04 1.21 1.15 2kp1A8 ILE 85 HG23 0.06 0.03 -0.14 -0.04 0.93 0.83 2kp1A8 ILE 85 HD13 0.04 -0.05 -0.04 -0.04 0.88 0.80 2kp1A8 LYS 86 H 0.21 0.70 0.31 -0.55 8.42 9.08 2kp1A8 LYS 86 HA 0.29 0.48 0.89 -0.75 4.32 5.22 2kp1A8 LYS 86 HB2 0.46 -0.04 -0.03 -0.04 1.87 2.22 2kp1A8 LYS 86 HB3 0.15 0.03 -0.19 -0.04 1.79 1.73 2kp1A8 LYS 86 HG2 0.23 0.05 -0.13 -0.04 1.46 1.57 2kp1A8 LYS 86 HG3 0.41 -0.06 -0.38 -0.04 1.46 1.39 2kp1A8 LYS 86 HD2 0.09 0.02 -0.18 -0.04 1.69 1.57 2kp1A8 LYS 86 HD3 0.10 0.02 -0.10 -0.04 1.68 1.66 2kp1A8 LYS 86 HE2 0.38 0.00 -0.09 -0.04 2.99 3.24 2kp1A8 LYS 86 HE3 0.44 -0.01 -0.12 -0.04 2.99 3.26 2kp1A8 LEU 87 H 0.21 0.37 0.18 -0.55 8.37 8.58 2kp1A8 LEU 87 HA 0.04 0.21 0.92 -0.75 4.35 4.76 2kp1A8 LEU 87 HB2 -0.23 -0.02 0.00 -0.04 1.64 1.36 2kp1A8 LEU 87 HB3 0.24 -0.06 0.22 -0.04 1.64 1.99 2kp1A8 LEU 87 HG 0.04 -0.06 -0.27 -0.04 1.64 1.31 2kp1A8 LEU 87 HD13 0.11 0.01 -0.42 -0.04 0.93 0.58 2kp1A8 LEU 87 HD23 -0.08 0.02 -0.31 -0.04 0.89 0.48 2kp1A8 TYR 88 H 0.29 0.86 0.34 -0.55 8.29 9.23 2kp1A8 TYR 88 HA 0.07 0.17 0.97 -0.75 4.56 5.01 2kp1A8 TYR 88 HB2 0.03 0.18 0.39 -0.04 3.06 3.62 2kp1A8 TYR 88 HB3 0.03 0.03 0.18 -0.04 2.98 3.18 2kp1A8 TYR 88 HD2 0.06 0.08 -0.05 -0.04 7.15 7.21 2kp1A8 TYR 88 HE2 0.16 -0.02 -0.09 -0.04 6.85 6.87 2kp1A8 PRO 89 HA 0.11 -0.08 0.52 -0.51 4.44 4.48 2kp1A8 PRO 89 HB2 0.07 -0.09 -0.33 -0.04 2.28 1.90 2kp1A8 PRO 89 HB3 0.09 0.17 0.09 -0.04 2.02 2.32 2kp1A8 PRO 89 HG2 0.05 -0.39 -0.21 -0.04 2.03 1.44 2kp1A8 PRO 89 HG3 0.06 0.28 -0.01 -0.04 2.03 2.32 2kp1A8 PRO 89 HD2 0.02 0.18 -0.05 -0.04 3.68 3.79 2kp1A8 PRO 89 HD3 0.07 0.21 -0.16 -0.04 3.65 3.73 2kp1A8 ALA 90 H 0.16 -0.02 0.00 -0.55 8.40 8.00 2kp1A8 ALA 90 HA 0.11 0.23 0.62 -0.75 4.34 4.54 2kp1A8 ALA 90 HB3 0.25 0.07 -0.26 -0.04 1.41 1.44 2kp1A8 GLY 91 H 0.07 0.65 -0.21 -0.55 8.43 8.39 2kp1A8 GLY 91 HA2 0.03 0.06 0.19 -0.51 4.01 3.78 2kp1A8 GLY 91 HA3 0.02 0.18 0.74 -0.51 4.01 4.44 2kp1A8 ALA 92 H 0.05 0.11 -0.21 -0.55 8.40 7.80 2kp1A8 ALA 92 HA 0.03 0.25 0.83 -0.75 4.34 4.70 2kp1A8 ALA 92 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 2kp1A8 LYS 93 H 0.07 0.15 -0.35 -0.55 8.42 7.74 2kp1A8 LYS 93 HA 0.07 0.03 0.35 -0.75 4.32 4.01 2kp1A8 LYS 93 HB2 0.31 0.01 0.07 -0.04 1.87 2.21 2kp1A8 LYS 93 HB3 0.20 0.16 -0.06 -0.04 1.79 2.05 2kp1A8 LYS 93 HG2 0.09 0.06 -0.30 -0.04 1.46 1.26 2kp1A8 LYS 93 HG3 0.08 -0.14 -0.09 -0.04 1.46 1.27 2kp1A8 LYS 93 HD2 0.07 -0.04 -0.33 -0.04 1.69 1.35 2kp1A8 LYS 93 HD3 0.08 0.06 -0.16 -0.04 1.68 1.62 2kp1A8 LYS 93 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2kp1A8 LYS 93 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 2kp1A8 GLY 94 H 0.02 0.09 -1.16 -0.55 8.43 6.84 2kp1A8 GLY 94 HA2 0.06 0.16 0.77 -0.51 4.01 4.49 2kp1A8 GLY 94 HA3 0.03 -0.02 0.22 -0.51 4.01 3.73 2kp1A8 GLN 95 H -0.03 0.50 -0.07 -0.55 8.47 8.32 2kp1A8 GLN 95 HA -0.04 0.13 0.76 -0.75 4.36 4.46 2kp1A8 GLN 95 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.06 2kp1A8 GLN 95 HB3 -0.00 -0.03 0.18 -0.04 2.02 2.13 2kp1A8 GLN 95 HG2 -0.00 0.06 0.07 -0.04 2.40 2.49 2kp1A8 GLN 95 HG3 -0.01 0.00 0.10 -0.04 2.39 2.45 2kp1A8 GLN 95 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2kp1A8 GLN 95 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 2kp1A8 PRO 96 HA -0.18 0.43 0.64 -0.51 4.44 4.82 2kp1A8 PRO 96 HB2 -0.15 -0.08 -0.23 -0.04 2.28 1.79 2kp1A8 PRO 96 HB3 -0.34 -0.08 -0.26 -0.04 2.02 1.31 2kp1A8 PRO 96 HG2 -0.56 -0.01 -0.11 -0.04 2.03 1.30 2kp1A8 PRO 96 HG3 -1.87 0.08 -0.11 -0.04 2.03 0.09 2kp1A8 PRO 96 HD2 -0.15 0.15 -0.20 -0.04 3.68 3.44 2kp1A8 PRO 96 HD3 -0.27 0.07 -0.55 -0.04 3.65 2.86 2kp1A8 VAL 97 H 0.12 0.28 0.24 -0.55 8.24 8.33 2kp1A8 VAL 97 HA 0.10 0.24 1.05 -0.75 4.13 4.77 2kp1A8 VAL 97 HB 0.49 -0.14 0.21 -0.04 2.12 2.64 2kp1A8 VAL 97 HG13 0.16 0.01 -0.07 -0.04 0.97 1.03 2kp1A8 VAL 97 HG23 0.14 0.04 0.02 -0.04 0.95 1.10 2kp1A8 THR 98 H 0.09 0.28 0.07 -0.55 8.28 8.17 2kp1A8 THR 98 HA 0.22 0.21 0.89 -0.75 4.39 4.95 2kp1A8 THR 98 HB 0.07 0.04 0.00 -0.04 4.32 4.39 2kp1A8 THR 98 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2kp1A8 TYR 99 H 0.30 0.70 0.42 -0.55 8.29 9.16 2kp1A8 TYR 99 HA 0.02 0.12 0.78 -0.75 4.56 4.73 2kp1A8 TYR 99 HB2 0.32 0.21 -0.14 -0.04 3.06 3.42 2kp1A8 TYR 99 HB3 0.24 -0.16 -0.13 -0.04 2.98 2.89 2kp1A8 TYR 99 HD2 -0.14 -0.04 -0.27 -0.04 7.15 6.66 2kp1A8 TYR 99 HE2 -0.33 0.01 -0.07 -0.04 6.85 6.42 2kp1A8 SER 100 H 0.01 0.17 0.10 -0.55 8.46 8.20 2kp1A8 SER 100 HA 0.09 0.13 0.62 -0.75 4.49 4.57 2kp1A8 SER 100 HB2 0.07 0.03 0.02 -0.04 3.95 4.04 2kp1A8 SER 100 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 2kp1A8 GLY 101 H 0.19 0.16 -0.05 -0.55 8.43 8.19 2kp1A8 GLY 101 HA2 0.16 -0.00 0.27 -0.51 4.01 3.93 2kp1A8 GLY 101 HA3 0.14 0.11 0.36 -0.51 4.01 4.11 2kp1A8 SER 102 H 0.13 0.17 0.08 -0.55 8.46 8.30 2kp1A8 SER 102 HA 0.15 0.15 0.46 -0.75 4.49 4.49 2kp1A8 SER 102 HB2 0.08 0.01 0.16 -0.04 3.95 4.16 2kp1A8 SER 102 HB3 0.08 -0.05 0.02 -0.04 3.93 3.94 2kp1A8 ARG 103 H 0.04 0.04 -0.09 -0.55 8.46 7.90 2kp1A8 ARG 103 HA 0.00 0.06 0.19 -0.75 4.34 3.84 2kp1A8 ARG 103 HB2 -0.01 -0.04 -0.16 -0.04 1.90 1.65 2kp1A8 ARG 103 HB3 0.01 0.22 0.13 -0.04 1.80 2.12 2kp1A8 ARG 103 HG2 -0.01 -0.01 0.20 -0.04 1.67 1.81 2kp1A8 ARG 103 HG3 -0.04 0.01 0.01 -0.04 1.67 1.62 2kp1A8 ARG 103 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.16 2kp1A8 ARG 103 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.06 2kp1A8 THR 104 H 0.04 0.10 -0.25 -0.55 8.28 7.61 2kp1A8 THR 104 HA 0.01 0.16 0.52 -0.75 4.39 4.33 2kp1A8 THR 104 HB 0.02 0.31 -0.18 -0.04 4.32 4.43 2kp1A8 THR 104 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 2kp1A8 VAL 105 H -0.00 0.25 0.15 -0.55 8.24 8.09 2kp1A8 VAL 105 HA -0.03 0.18 0.64 -0.75 4.13 4.17 2kp1A8 VAL 105 HB -0.03 0.03 0.11 -0.04 2.12 2.18 2kp1A8 VAL 105 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.79 2kp1A8 VAL 105 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 2kp1A8 GLU 106 H -0.00 0.11 0.05 -0.55 8.60 8.21 2kp1A8 GLU 106 HA -0.01 0.14 0.27 -0.75 4.29 3.94 2kp1A8 GLU 106 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2kp1A8 GLU 106 HB3 0.01 0.12 0.03 -0.04 1.99 2.11 2kp1A8 GLU 106 HG2 -0.00 0.03 0.08 -0.04 2.34 2.41 2kp1A8 GLU 106 HG3 0.00 -0.13 0.14 -0.04 2.34 2.31 2kp1A8 ASP 107 H 0.02 0.03 -0.34 -0.55 8.40 7.56 2kp1A8 ASP 107 HA 0.03 0.15 0.31 -0.75 4.63 4.37 2kp1A8 ASP 107 HB2 0.05 0.05 0.02 -0.04 2.71 2.78 2kp1A8 ASP 107 HB3 0.06 -0.02 -0.05 -0.04 2.70 2.64 2kp1A8 LEU 108 H 0.03 0.08 -0.66 -0.55 8.37 7.27 2kp1A8 LEU 108 HA 0.15 0.05 0.34 -0.75 4.35 4.14 2kp1A8 LEU 108 HB2 -0.03 0.16 0.20 -0.04 1.64 1.92 2kp1A8 LEU 108 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.49 2kp1A8 LEU 108 HG 0.08 0.01 0.06 -0.04 1.64 1.75 2kp1A8 LEU 108 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2kp1A8 LEU 108 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 2kp1A8 ILE 109 H -0.02 0.53 -0.06 -0.55 8.25 8.15 2kp1A8 ILE 109 HA 0.05 0.12 0.46 -0.75 4.18 4.06 2kp1A8 ILE 109 HB 0.01 0.12 0.19 -0.04 1.89 2.17 2kp1A8 ILE 109 HG12 -0.07 0.02 0.02 -0.04 1.49 1.41 2kp1A8 ILE 109 HG13 -0.11 0.08 0.05 -0.04 1.21 1.18 2kp1A8 ILE 109 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 2kp1A8 ILE 109 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 2kp1A8 LYS 110 H 0.04 0.41 -0.27 -0.55 8.42 8.05 2kp1A8 LYS 110 HA 0.05 0.07 0.08 -0.75 4.32 3.76 2kp1A8 LYS 110 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 2kp1A8 LYS 110 HB3 0.04 0.05 0.09 -0.04 1.79 1.93 2kp1A8 LYS 110 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2kp1A8 LYS 110 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2kp1A8 LYS 110 HD2 0.03 0.00 -0.40 -0.04 1.69 1.28 2kp1A8 LYS 110 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 2kp1A8 LYS 110 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 2kp1A8 LYS 110 HE3 0.02 0.17 0.00 -0.04 2.99 3.15 2kp1A8 PHE 111 H 0.16 0.13 -0.90 -0.55 8.34 7.18 2kp1A8 PHE 111 HA -0.06 0.06 0.32 -0.75 4.62 4.19 2kp1A8 PHE 111 HB2 -0.17 0.25 0.23 -0.04 3.15 3.42 2kp1A8 PHE 111 HB3 -0.08 0.17 0.29 -0.04 3.06 3.40 2kp1A8 PHE 111 HD2 -0.24 -0.08 -0.18 -0.04 7.28 6.74 2kp1A8 PHE 111 HE2 -0.20 -0.05 -0.08 -0.04 7.38 7.01 2kp1A8 PHE 111 HZ 0.05 0.25 -0.16 -0.04 7.32 7.41 2kp1A8 ILE 112 H 0.14 0.67 0.04 -0.55 8.25 8.55 2kp1A8 ILE 112 HA 0.11 -0.01 0.17 -0.75 4.18 3.69 2kp1A8 ILE 112 HB 0.10 0.27 0.06 -0.04 1.89 2.27 2kp1A8 ILE 112 HG12 -0.08 -0.06 -0.04 -0.04 1.49 1.26 2kp1A8 ILE 112 HG13 -0.10 -0.03 0.13 -0.04 1.21 1.17 2kp1A8 ILE 112 HG23 0.04 -0.05 0.05 -0.04 0.93 0.93 2kp1A8 ILE 112 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 2kp1A8 ALA 113 H 0.12 0.12 -1.41 -0.55 8.40 6.69 2kp1A8 ALA 113 HA 0.06 -0.12 0.13 -0.75 4.34 3.65 2kp1A8 ALA 113 HB3 0.05 0.05 -0.32 -0.04 1.41 1.15 2kp1A8 GLU 114 H 0.10 0.33 -0.10 -0.55 8.60 8.39 2kp1A8 GLU 114 HA 0.05 0.16 0.83 -0.75 4.29 4.58 2kp1A8 GLU 114 HB2 0.06 0.04 0.21 -0.04 2.09 2.35 2kp1A8 GLU 114 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 2kp1A8 GLU 114 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.27 2kp1A8 GLU 114 HG3 0.04 0.22 0.06 -0.04 2.34 2.63 2kp1A8 ASN 115 H 0.14 0.47 0.25 -0.55 8.53 8.84 2kp1A8 ASN 115 HA 0.10 0.11 0.44 -0.75 4.76 4.66 2kp1A8 ASN 115 HB2 0.34 0.34 0.12 -0.04 2.88 3.65 2kp1A8 ASN 115 HB3 0.32 -0.10 -0.05 -0.04 2.79 2.92 2kp1A8 ASN 115 HD21 0.15 0.41 0.39 -0.04 7.03 7.94 2kp1A8 ASN 115 HD22 -0.09 -0.06 0.04 -0.04 7.74 7.59 2kp1A8 GLY 116 H 0.12 0.01 -0.36 -0.55 8.43 7.65 2kp1A8 GLY 116 HA2 0.10 0.06 0.56 -0.51 4.01 4.23 2kp1A8 GLY 116 HA3 0.10 0.13 0.41 -0.51 4.01 4.14 2kp1A8 LYS 117 H 0.13 -0.03 0.22 -0.55 8.42 8.18 2kp1A8 LYS 117 HA 0.01 0.27 0.60 -0.75 4.32 4.45 2kp1A8 LYS 117 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 2kp1A8 LYS 117 HB3 -0.10 0.08 0.05 -0.04 1.79 1.79 2kp1A8 LYS 117 HG2 0.05 -0.17 -0.17 -0.04 1.46 1.13 2kp1A8 LYS 117 HG3 0.02 0.20 -0.42 -0.04 1.46 1.22 2kp1A8 LYS 117 HD2 0.01 0.11 -0.15 -0.04 1.69 1.62 2kp1A8 LYS 117 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 2kp1A8 LYS 117 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2kp1A8 LYS 117 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kp1A8 TYR 118 H 0.23 -0.13 0.07 -0.55 8.29 7.91 2kp1A8 TYR 118 HA 0.01 0.22 0.56 -0.75 4.56 4.59 2kp1A8 TYR 118 HB2 0.00 -0.11 0.15 -0.04 3.06 3.06 2kp1A8 TYR 118 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.97 2kp1A8 TYR 118 HD2 0.01 -0.16 0.11 -0.04 7.15 7.07 2kp1A8 TYR 118 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2kp1A8 LYS 119 H 0.09 -0.02 -0.75 -0.55 8.42 7.20 2kp1A8 LYS 119 HA 0.06 0.17 0.24 -0.75 4.32 4.03 2kp1A8 LYS 119 HB2 0.03 0.07 -0.12 -0.04 1.87 1.82 2kp1A8 LYS 119 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 2kp1A8 LYS 119 HG2 0.01 0.12 -0.45 -0.04 1.46 1.09 2kp1A8 LYS 119 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.24 2kp1A8 LYS 119 HD2 0.02 -0.05 0.02 -0.04 1.69 1.65 2kp1A8 LYS 119 HD3 0.04 0.10 -0.16 -0.04 1.68 1.61 2kp1A8 LYS 119 HE2 0.02 0.03 -0.05 -0.04 2.99 2.96 2kp1A8 LYS 119 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2kp1A8 ALA 120 H 0.06 0.16 -0.34 -0.55 8.40 7.74 2kp1A8 ALA 120 HA -0.07 0.11 0.10 -0.75 4.34 3.73 2kp1A8 ALA 120 HB3 -0.15 -0.03 -0.03 -0.04 1.41 1.17 2kp1A8 ALA 121 H -0.04 0.49 0.29 -0.55 8.40 8.58 2kp1A8 ALA 121 HA -0.00 0.15 0.65 -0.75 4.34 4.39 2kp1A8 ALA 121 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32