============================================================================= 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 -5.761 -5.665 -7.030 -99.200 -91.000 PHE 32 1.000 -7.918 -3.506 -1.126 -99.200 -91.000 TYR 33 0.840 -7.973 5.917 -1.520 -99.200 -91.000 TRP 36 1.040 -16.841 7.757 0.425 -99.200 -91.000 TRP6 36 1.020 -17.437 5.994 1.878 -99.200 -91.000 HIS 39 0.900 -12.094 4.496 11.029 -99.200 -91.000 TYR 47 0.840 -0.695 3.653 2.042 -99.200 -91.000 TYR 54 0.840 9.487 2.283 2.872 -99.200 -91.000 PHE 59 1.000 13.951 2.447 2.447 -99.200 -91.000 PHE 82 1.000 -15.844 0.129 0.856 -99.200 -91.000 TYR 88 0.840 -1.768 -8.393 -3.072 -99.200 -91.000 TYR 99 0.840 -1.107 -5.310 9.826 -99.200 -91.000 PHE 111 1.000 1.352 -4.357 6.475 -99.200 -91.000 TYR 118 0.840 12.693 -6.586 -2.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kp1A6 GLY 1 HA2 0.01 -0.04 0.13 -0.51 4.01 3.61 2kp1A6 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2kp1A6 PRO 2 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2kp1A6 PRO 2 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.22 2kp1A6 PRO 2 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 2kp1A6 PRO 2 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2kp1A6 PRO 2 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2kp1A6 PRO 2 HD2 0.01 0.13 0.17 -0.04 3.68 3.95 2kp1A6 PRO 2 HD3 0.01 0.11 0.13 -0.04 3.65 3.87 2kp1A6 LEU 3 H 0.01 0.12 -0.39 -0.55 8.37 7.57 2kp1A6 LEU 3 HA 0.01 0.14 0.97 -0.75 4.35 4.72 2kp1A6 LEU 3 HB2 0.01 0.00 0.16 -0.04 1.64 1.77 2kp1A6 LEU 3 HB3 0.00 0.03 0.06 -0.04 1.64 1.70 2kp1A6 LEU 3 HG 0.01 -0.08 -0.08 -0.04 1.64 1.45 2kp1A6 LEU 3 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2kp1A6 LEU 3 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2kp1A6 GLY 4 H 0.01 0.38 0.08 -0.55 8.43 8.36 2kp1A6 GLY 4 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 2kp1A6 GLY 4 HA3 0.01 0.17 0.44 -0.51 4.01 4.11 2kp1A6 SER 5 H 0.01 0.30 0.20 -0.55 8.46 8.42 2kp1A6 SER 5 HA 0.02 0.08 0.71 -0.75 4.49 4.55 2kp1A6 SER 5 HB2 0.00 0.10 0.07 -0.04 3.95 4.09 2kp1A6 SER 5 HB3 0.01 0.11 0.21 -0.04 3.93 4.21 2kp1A6 GLU 6 H 0.02 0.14 0.13 -0.55 8.60 8.35 2kp1A6 GLU 6 HA 0.01 0.26 0.92 -0.75 4.29 4.73 2kp1A6 GLU 6 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 2kp1A6 GLU 6 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 2kp1A6 GLU 6 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.20 2kp1A6 GLU 6 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 2kp1A6 GLY 7 H -0.00 0.16 -0.23 -0.55 8.43 7.82 2kp1A6 GLY 7 HA2 -0.01 0.20 0.72 -0.51 4.01 4.41 2kp1A6 GLY 7 HA3 -0.02 -0.05 0.26 -0.51 4.01 3.69 2kp1A6 PRO 8 HA -0.02 0.12 0.37 -0.51 4.44 4.41 2kp1A6 PRO 8 HB2 -0.04 0.04 -0.36 -0.04 2.28 1.89 2kp1A6 PRO 8 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 2kp1A6 PRO 8 HG2 -0.05 -0.01 0.19 -0.04 2.03 2.11 2kp1A6 PRO 8 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 2kp1A6 PRO 8 HD2 -0.03 0.03 0.24 -0.04 3.68 3.89 2kp1A6 PRO 8 HD3 -0.02 0.17 0.13 -0.04 3.65 3.89 2kp1A6 VAL 9 H -0.05 -0.02 -0.23 -0.55 8.24 7.39 2kp1A6 VAL 9 HA -0.10 0.17 0.60 -0.75 4.13 4.05 2kp1A6 VAL 9 HB -0.22 0.13 -0.01 -0.04 2.12 1.98 2kp1A6 VAL 9 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.68 2kp1A6 VAL 9 HG23 -0.08 0.03 -0.48 -0.04 0.95 0.38 2kp1A6 THR 10 H -0.05 0.54 0.29 -0.55 8.28 8.51 2kp1A6 THR 10 HA -0.01 0.08 0.37 -0.75 4.39 4.07 2kp1A6 THR 10 HB -0.02 -0.03 0.15 -0.04 4.32 4.37 2kp1A6 THR 10 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2kp1A6 VAL 11 H 0.01 0.22 0.25 -0.55 8.24 8.17 2kp1A6 VAL 11 HA 0.06 0.11 0.88 -0.75 4.13 4.43 2kp1A6 VAL 11 HB 0.04 0.20 0.40 -0.04 2.12 2.73 2kp1A6 VAL 11 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.95 2kp1A6 VAL 11 HG23 0.04 0.00 0.05 -0.04 0.95 1.01 2kp1A6 VAL 12 H 0.03 0.52 0.33 -0.55 8.24 8.57 2kp1A6 VAL 12 HA 0.02 0.13 0.87 -0.75 4.13 4.40 2kp1A6 VAL 12 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 2kp1A6 VAL 12 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 2kp1A6 VAL 12 HG23 -0.00 0.07 -0.16 -0.04 0.95 0.82 2kp1A6 VAL 13 H 0.02 0.32 0.20 -0.55 8.24 8.23 2kp1A6 VAL 13 HA -0.00 0.07 0.64 -0.75 4.13 4.08 2kp1A6 VAL 13 HB 0.01 -0.09 0.19 -0.04 2.12 2.19 2kp1A6 VAL 13 HG13 0.01 0.05 0.11 -0.04 0.97 1.11 2kp1A6 VAL 13 HG23 0.02 0.00 0.11 -0.04 0.95 1.04 2kp1A6 ALA 14 H -0.00 0.23 0.19 -0.55 8.40 8.27 2kp1A6 ALA 14 HA 0.06 0.06 0.31 -0.75 4.34 4.02 2kp1A6 ALA 14 HB3 0.00 0.08 -0.06 -0.04 1.41 1.39 2kp1A6 LYS 15 H 0.04 0.01 -0.38 -0.55 8.42 7.53 2kp1A6 LYS 15 HA 0.04 0.13 0.44 -0.75 4.32 4.18 2kp1A6 LYS 15 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2kp1A6 LYS 15 HB3 0.02 -0.06 0.04 -0.04 1.79 1.76 2kp1A6 LYS 15 HG2 0.02 0.02 -0.30 -0.04 1.46 1.16 2kp1A6 LYS 15 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 2kp1A6 LYS 15 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2kp1A6 LYS 15 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2kp1A6 LYS 15 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2kp1A6 LYS 15 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2kp1A6 ASN 16 H 0.05 0.41 -0.25 -0.55 8.53 8.19 2kp1A6 ASN 16 HA 0.00 0.19 0.50 -0.75 4.76 4.69 2kp1A6 ASN 16 HB2 0.02 0.03 -0.04 -0.04 2.88 2.84 2kp1A6 ASN 16 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.82 2kp1A6 ASN 16 HD21 0.01 -0.04 0.13 -0.04 7.03 7.09 2kp1A6 ASN 16 HD22 0.01 0.21 0.07 -0.04 7.74 7.99 2kp1A6 TYR 17 H 0.14 0.37 -0.18 -0.55 8.29 8.08 2kp1A6 TYR 17 HA -0.09 -0.04 0.39 -0.75 4.56 4.07 2kp1A6 TYR 17 HB2 -0.08 0.04 -0.04 -0.04 3.06 2.93 2kp1A6 TYR 17 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 2kp1A6 TYR 17 HD2 -0.10 0.05 -0.02 -0.04 7.15 7.04 2kp1A6 TYR 17 HE2 -0.08 0.03 -0.08 -0.04 6.85 6.68 2kp1A6 ASN 18 H -0.10 0.24 -0.52 -0.55 8.53 7.60 2kp1A6 ASN 18 HA -0.52 0.13 0.28 -0.75 4.76 3.89 2kp1A6 ASN 18 HB2 -0.13 0.04 0.06 -0.04 2.88 2.80 2kp1A6 ASN 18 HB3 -0.14 0.00 0.00 -0.04 2.79 2.62 2kp1A6 ASN 18 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 2kp1A6 ASN 18 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2kp1A6 GLU 19 H -0.12 0.25 -0.57 -0.55 8.60 7.61 2kp1A6 GLU 19 HA -0.07 0.19 0.67 -0.75 4.29 4.33 2kp1A6 GLU 19 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.98 2kp1A6 GLU 19 HB3 -0.04 0.03 0.04 -0.04 1.99 1.99 2kp1A6 GLU 19 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 2kp1A6 GLU 19 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.22 2kp1A6 ILE 20 H -0.08 0.51 0.13 -0.55 8.25 8.26 2kp1A6 ILE 20 HA -0.05 0.18 0.65 -0.75 4.18 4.20 2kp1A6 ILE 20 HB -0.04 -0.08 0.05 -0.04 1.89 1.78 2kp1A6 ILE 20 HG12 -0.03 0.06 0.01 -0.04 1.49 1.50 2kp1A6 ILE 20 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.08 2kp1A6 ILE 20 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2kp1A6 ILE 20 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 2kp1A6 VAL 21 H -0.14 0.15 0.11 -0.55 8.24 7.81 2kp1A6 VAL 21 HA -0.14 0.09 0.34 -0.75 4.13 3.66 2kp1A6 VAL 21 HB -0.25 0.26 0.21 -0.04 2.12 2.30 2kp1A6 VAL 21 HG13 -0.46 0.00 -0.08 -0.04 0.97 0.39 2kp1A6 VAL 21 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 2kp1A6 LEU 22 H -0.28 0.08 -0.50 -0.55 8.37 7.12 2kp1A6 LEU 22 HA -0.24 0.19 0.55 -0.75 4.35 4.09 2kp1A6 LEU 22 HB2 -0.55 -0.02 -0.01 -0.04 1.64 1.02 2kp1A6 LEU 22 HB3 -0.25 0.22 -0.07 -0.04 1.64 1.50 2kp1A6 LEU 22 HG -0.21 -0.08 0.01 -0.04 1.64 1.32 2kp1A6 LEU 22 HD13 -0.05 0.01 0.07 -0.04 0.93 0.92 2kp1A6 LEU 22 HD23 0.05 -0.00 0.03 -0.04 0.89 0.92 2kp1A6 ASP 23 H -0.10 0.20 -0.89 -0.55 8.40 7.07 2kp1A6 ASP 23 HA -0.02 0.08 0.54 -0.75 4.63 4.47 2kp1A6 ASP 23 HB2 -0.04 0.26 0.06 -0.04 2.71 2.95 2kp1A6 ASP 23 HB3 -0.02 0.11 0.04 -0.04 2.70 2.79 2kp1A6 ASP 24 H 0.02 0.13 0.14 -0.55 8.40 8.14 2kp1A6 ASP 24 HA 0.07 0.28 0.84 -0.75 4.63 5.07 2kp1A6 ASP 24 HB2 0.05 -0.05 0.13 -0.04 2.71 2.80 2kp1A6 ASP 24 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 2kp1A6 THR 25 H 0.04 0.10 -0.08 -0.55 8.28 7.79 2kp1A6 THR 25 HA 0.11 0.21 0.84 -0.75 4.39 4.79 2kp1A6 THR 25 HB 0.04 0.02 0.12 -0.04 4.32 4.46 2kp1A6 THR 25 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 2kp1A6 LYS 26 H 0.06 0.14 -0.20 -0.55 8.42 7.87 2kp1A6 LYS 26 HA -0.15 0.20 0.58 -0.75 4.32 4.19 2kp1A6 LYS 26 HB2 -0.15 -0.02 -0.61 -0.04 1.87 1.05 2kp1A6 LYS 26 HB3 -0.16 0.29 -0.33 -0.04 1.79 1.55 2kp1A6 LYS 26 HG2 -0.03 0.01 -0.43 -0.04 1.46 0.97 2kp1A6 LYS 26 HG3 -0.06 0.00 -0.42 -0.04 1.46 0.95 2kp1A6 LYS 26 HD2 -0.04 0.09 -0.26 -0.04 1.69 1.43 2kp1A6 LYS 26 HD3 -0.01 -0.26 -0.18 -0.04 1.68 1.19 2kp1A6 LYS 26 HE2 -0.03 0.11 -0.09 -0.04 2.99 2.94 2kp1A6 LYS 26 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.81 2kp1A6 ASP 27 H -0.03 0.66 0.40 -0.55 8.40 8.88 2kp1A6 ASP 27 HA 0.11 0.12 0.79 -0.75 4.63 4.89 2kp1A6 ASP 27 HB2 0.07 0.04 0.25 -0.04 2.71 3.03 2kp1A6 ASP 27 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2kp1A6 VAL 28 H 0.08 0.84 0.34 -0.55 8.24 8.95 2kp1A6 VAL 28 HA -0.02 0.31 1.22 -0.75 4.13 4.89 2kp1A6 VAL 28 HB 0.00 0.13 0.27 -0.04 2.12 2.48 2kp1A6 VAL 28 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2kp1A6 VAL 28 HG23 -0.02 0.11 -0.16 -0.04 0.95 0.83 2kp1A6 LEU 29 H -0.07 0.45 0.27 -0.55 8.37 8.47 2kp1A6 LEU 29 HA -0.11 0.11 0.92 -0.75 4.35 4.52 2kp1A6 LEU 29 HB2 -0.18 -0.02 0.21 -0.04 1.64 1.61 2kp1A6 LEU 29 HB3 -0.07 0.02 -0.06 -0.04 1.64 1.49 2kp1A6 LEU 29 HG -0.34 -0.02 -0.07 -0.04 1.64 1.17 2kp1A6 LEU 29 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.50 2kp1A6 LEU 29 HD23 -1.04 -0.00 -0.10 -0.04 0.89 -0.29 2kp1A6 ILE 30 H 0.02 0.80 0.40 -0.55 8.25 8.92 2kp1A6 ILE 30 HA -0.01 0.54 1.00 -0.75 4.18 4.95 2kp1A6 ILE 30 HB -0.07 0.05 -0.05 -0.04 1.89 1.78 2kp1A6 ILE 30 HG12 -0.51 -0.06 -0.18 -0.04 1.49 0.70 2kp1A6 ILE 30 HG13 -0.15 -0.01 -0.22 -0.04 1.21 0.79 2kp1A6 ILE 30 HG23 -0.14 0.06 -0.00 -0.04 0.93 0.80 2kp1A6 ILE 30 HD13 -0.38 0.00 -0.10 -0.04 0.88 0.35 2kp1A6 GLU 31 H -0.10 0.37 0.35 -0.55 8.60 8.67 2kp1A6 GLU 31 HA -0.13 0.30 1.09 -0.75 4.29 4.80 2kp1A6 GLU 31 HB2 -0.72 0.00 -0.08 -0.04 2.09 1.26 2kp1A6 GLU 31 HB3 -0.61 -0.05 0.13 -0.04 1.99 1.41 2kp1A6 GLU 31 HG2 -0.25 -0.03 -0.23 -0.04 2.34 1.79 2kp1A6 GLU 31 HG3 -0.22 0.06 -0.05 -0.04 2.34 2.09 2kp1A6 PHE 32 H 0.02 0.88 0.38 -0.55 8.34 9.07 2kp1A6 PHE 32 HA -0.08 0.21 0.94 -0.75 4.62 4.94 2kp1A6 PHE 32 HB2 -0.12 -0.30 0.39 -0.04 3.15 3.09 2kp1A6 PHE 32 HB3 -0.23 0.06 0.16 -0.04 3.06 3.00 2kp1A6 PHE 32 HD2 -0.13 0.07 -0.00 -0.04 7.28 7.17 2kp1A6 PHE 32 HE2 -0.16 -0.01 -0.14 -0.04 7.38 7.03 2kp1A6 PHE 32 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2kp1A6 TYR 33 H -0.10 0.53 0.51 -0.55 8.29 8.68 2kp1A6 TYR 33 HA -0.06 0.15 0.84 -0.75 4.56 4.73 2kp1A6 TYR 33 HB2 -0.13 -0.09 0.12 -0.04 3.06 2.93 2kp1A6 TYR 33 HB3 -0.13 0.10 -0.30 -0.04 2.98 2.60 2kp1A6 TYR 33 HD2 -0.12 0.13 -0.31 -0.04 7.15 6.81 2kp1A6 TYR 33 HE2 -0.05 0.01 -0.35 -0.04 6.85 6.42 2kp1A6 ALA 34 H 0.00 0.35 0.24 -0.55 8.40 8.44 2kp1A6 ALA 34 HA -0.43 0.13 0.64 -0.75 4.34 3.92 2kp1A6 ALA 34 HB3 -1.28 0.03 -0.01 -0.04 1.41 0.11 2kp1A6 PRO 35 HA 0.10 0.16 0.35 -0.51 4.44 4.53 2kp1A6 PRO 35 HB2 0.12 0.10 -0.01 -0.04 2.28 2.45 2kp1A6 PRO 35 HB3 0.15 0.07 0.06 -0.04 2.02 2.26 2kp1A6 PRO 35 HG2 0.17 0.11 0.04 -0.04 2.03 2.30 2kp1A6 PRO 35 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 2kp1A6 PRO 35 HD2 -0.25 0.11 0.18 -0.04 3.68 3.67 2kp1A6 PRO 35 HD3 -0.20 0.11 0.22 -0.04 3.65 3.75 2kp1A6 TRP 36 H -0.38 0.09 -0.22 -0.55 7.97 6.91 2kp1A6 TRP 36 HA 0.02 0.24 0.61 -0.75 4.62 4.74 2kp1A6 TRP 36 HB2 -0.01 0.04 0.11 -0.04 3.23 3.33 2kp1A6 TRP 36 HB3 0.01 0.05 0.03 -0.04 3.23 3.27 2kp1A6 TRP 36 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 2kp1A6 TRP 36 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 2kp1A6 TRP 36 HE3 -0.03 -0.02 -0.30 -0.04 7.59 7.20 2kp1A6 TRP 36 HZ2 -0.23 0.05 -0.04 -0.04 7.44 7.18 2kp1A6 TRP 36 HZ3 -0.11 -0.00 -0.06 -0.04 7.13 6.91 2kp1A6 TRP 36 HH2 -0.48 0.05 -0.05 -0.04 7.19 6.67 2kp1A6 CYS 37 H -0.23 0.19 -0.72 -0.55 8.50 7.18 2kp1A6 CYS 37 HA 0.04 0.16 0.61 -0.75 4.58 4.63 2kp1A6 CYS 37 HB2 -0.49 0.03 0.06 -0.04 2.97 2.53 2kp1A6 CYS 37 HB3 -0.15 0.18 0.24 -0.04 2.97 3.20 2kp1A6 GLY 38 H 0.04 0.26 0.22 -0.55 8.43 8.40 2kp1A6 GLY 38 HA2 -0.01 0.15 0.39 -0.51 4.01 4.04 2kp1A6 GLY 38 HA3 -0.09 0.11 0.34 -0.51 4.01 3.86 2kp1A6 HIS 39 H -0.06 0.08 -0.12 -0.55 8.41 7.77 2kp1A6 HIS 39 HA 0.01 0.16 0.44 -0.75 4.63 4.49 2kp1A6 HIS 39 HB2 0.01 -0.04 0.08 -0.04 3.26 3.27 2kp1A6 HIS 39 HB3 0.01 0.09 0.01 -0.04 3.20 3.26 2kp1A6 HIS 39 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 2kp1A6 HIS 39 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 2kp1A6 CYS 40 H 0.04 0.03 -0.34 -0.55 8.50 7.69 2kp1A6 CYS 40 HA -0.02 0.08 0.41 -0.75 4.58 4.30 2kp1A6 CYS 40 HB2 0.01 -0.11 0.18 -0.04 2.97 3.00 2kp1A6 CYS 40 HB3 -0.02 0.25 0.19 -0.04 2.97 3.35 2kp1A6 LYS 41 H -0.00 0.46 -0.31 -0.55 8.42 8.01 2kp1A6 LYS 41 HA -0.02 0.05 0.48 -0.75 4.32 4.07 2kp1A6 LYS 41 HB2 0.00 0.12 0.12 -0.04 1.87 2.07 2kp1A6 LYS 41 HB3 0.00 -0.03 0.12 -0.04 1.79 1.85 2kp1A6 LYS 41 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2kp1A6 LYS 41 HG3 0.01 0.26 -0.02 -0.04 1.46 1.67 2kp1A6 LYS 41 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 2kp1A6 LYS 41 HD3 0.05 0.13 -0.00 -0.04 1.68 1.81 2kp1A6 LYS 41 HE2 0.05 -0.04 -0.43 -0.04 2.99 2.52 2kp1A6 LYS 41 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kp1A6 ALA 42 H 0.02 0.31 -0.61 -0.55 8.40 7.56 2kp1A6 ALA 42 HA 0.01 0.11 0.71 -0.75 4.34 4.42 2kp1A6 ALA 42 HB3 0.05 0.06 0.12 -0.04 1.41 1.59 2kp1A6 LEU 43 H -0.01 0.27 -0.41 -0.55 8.37 7.67 2kp1A6 LEU 43 HA -0.01 0.09 0.66 -0.75 4.35 4.34 2kp1A6 LEU 43 HB2 -0.10 0.13 0.16 -0.04 1.64 1.80 2kp1A6 LEU 43 HB3 -0.16 -0.07 0.05 -0.04 1.64 1.42 2kp1A6 LEU 43 HG 0.01 0.36 -0.08 -0.04 1.64 1.89 2kp1A6 LEU 43 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2kp1A6 LEU 43 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2kp1A6 ALA 44 H -0.04 0.22 -0.23 -0.55 8.40 7.81 2kp1A6 ALA 44 HA -0.05 0.03 0.42 -0.75 4.34 3.99 2kp1A6 ALA 44 HB3 -0.04 0.07 0.09 -0.04 1.41 1.48 2kp1A6 PRO 45 HA -0.01 0.08 0.22 -0.51 4.44 4.22 2kp1A6 PRO 45 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2kp1A6 PRO 45 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2kp1A6 PRO 45 HG2 0.01 0.10 -0.07 -0.04 2.03 2.03 2kp1A6 PRO 45 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 2kp1A6 PRO 45 HD2 0.00 0.18 -0.66 -0.04 3.68 3.16 2kp1A6 PRO 45 HD3 -0.01 0.26 -0.04 -0.04 3.65 3.82 2kp1A6 LYS 46 H 0.02 0.25 -0.71 -0.55 8.42 7.43 2kp1A6 LYS 46 HA -0.02 0.08 0.71 -0.75 4.32 4.34 2kp1A6 LYS 46 HB2 0.03 -0.04 -0.26 -0.04 1.87 1.56 2kp1A6 LYS 46 HB3 0.02 0.04 -0.27 -0.04 1.79 1.54 2kp1A6 LYS 46 HG2 0.05 0.10 -0.10 -0.04 1.46 1.48 2kp1A6 LYS 46 HG3 0.21 0.03 -0.21 -0.04 1.46 1.45 2kp1A6 LYS 46 HD2 0.04 -0.07 -0.29 -0.04 1.69 1.32 2kp1A6 LYS 46 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2kp1A6 LYS 46 HE2 0.09 0.03 -0.15 -0.04 2.99 2.91 2kp1A6 LYS 46 HE3 0.06 -0.15 -0.09 -0.04 2.99 2.77 2kp1A6 TYR 47 H 0.11 0.28 -0.28 -0.55 8.29 7.85 2kp1A6 TYR 47 HA -0.12 0.09 0.21 -0.75 4.56 3.99 2kp1A6 TYR 47 HB2 -0.10 0.46 0.18 -0.04 3.06 3.55 2kp1A6 TYR 47 HB3 -0.13 -0.01 -0.01 -0.04 2.98 2.79 2kp1A6 TYR 47 HD2 -0.12 -0.04 -0.22 -0.04 7.15 6.72 2kp1A6 TYR 47 HE2 -0.12 0.06 -0.28 -0.04 6.85 6.47 2kp1A6 GLU 48 H 0.02 0.74 0.10 -0.55 8.60 8.91 2kp1A6 GLU 48 HA -0.07 0.05 0.56 -0.75 4.29 4.07 2kp1A6 GLU 48 HB2 -0.02 0.04 0.09 -0.04 2.09 2.17 2kp1A6 GLU 48 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2kp1A6 GLU 48 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.23 2kp1A6 GLU 48 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 2kp1A6 GLU 49 H -0.04 0.18 -0.43 -0.55 8.60 7.76 2kp1A6 GLU 49 HA -0.04 0.11 0.21 -0.75 4.29 3.81 2kp1A6 GLU 49 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2kp1A6 GLU 49 HB3 -0.04 0.14 0.15 -0.04 1.99 2.20 2kp1A6 GLU 49 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2kp1A6 GLU 49 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.33 2kp1A6 LEU 50 H -0.13 0.43 -0.29 -0.55 8.37 7.84 2kp1A6 LEU 50 HA -0.19 0.05 0.41 -0.75 4.35 3.87 2kp1A6 LEU 50 HB2 -0.22 -0.03 0.15 -0.04 1.64 1.50 2kp1A6 LEU 50 HB3 -0.35 0.13 0.10 -0.04 1.64 1.49 2kp1A6 LEU 50 HG -0.91 -0.01 -0.24 -0.04 1.64 0.44 2kp1A6 LEU 50 HD13 -0.55 -0.00 -0.02 -0.04 0.93 0.31 2kp1A6 LEU 50 HD23 -0.51 -0.00 -0.13 -0.04 0.89 0.21 2kp1A6 GLY 51 H -0.25 0.22 -0.42 -0.55 8.43 7.44 2kp1A6 GLY 51 HA2 -0.25 -0.00 0.40 -0.51 4.01 3.65 2kp1A6 GLY 51 HA3 -0.23 0.12 0.26 -0.51 4.01 3.65 2kp1A6 ALA 52 H -0.08 0.60 -0.32 -0.55 8.40 8.05 2kp1A6 ALA 52 HA -0.01 0.09 0.42 -0.75 4.34 4.08 2kp1A6 ALA 52 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 2kp1A6 LEU 53 H -0.01 0.54 -0.19 -0.55 8.37 8.17 2kp1A6 LEU 53 HA 0.10 -0.03 0.22 -0.75 4.35 3.89 2kp1A6 LEU 53 HB2 0.04 0.07 0.19 -0.04 1.64 1.91 2kp1A6 LEU 53 HB3 0.17 -0.08 0.03 -0.04 1.64 1.72 2kp1A6 LEU 53 HG -0.00 0.43 0.14 -0.04 1.64 2.17 2kp1A6 LEU 53 HD13 0.00 -0.05 -0.05 -0.04 0.93 0.80 2kp1A6 LEU 53 HD23 0.05 -0.03 0.00 -0.04 0.89 0.88 2kp1A6 TYR 54 H 0.13 0.62 -0.39 -0.55 8.29 8.10 2kp1A6 TYR 54 HA 0.19 0.01 0.62 -0.75 4.56 4.63 2kp1A6 TYR 54 HB2 -0.12 0.03 0.06 -0.04 3.06 2.99 2kp1A6 TYR 54 HB3 -0.03 0.13 -0.07 -0.04 2.98 2.97 2kp1A6 TYR 54 HD2 -0.20 -0.07 -0.26 -0.04 7.15 6.58 2kp1A6 TYR 54 HE2 -0.38 -0.03 -0.07 -0.04 6.85 6.33 2kp1A6 ALA 55 H 0.07 0.65 -0.01 -0.55 8.40 8.57 2kp1A6 ALA 55 HA 0.03 0.02 0.32 -0.75 4.34 3.96 2kp1A6 ALA 55 HB3 -0.00 -0.03 0.21 -0.04 1.41 1.55 2kp1A6 LYS 56 H 0.08 0.07 -0.96 -0.55 8.42 7.05 2kp1A6 LYS 56 HA 0.01 0.12 0.91 -0.75 4.32 4.60 2kp1A6 LYS 56 HB2 0.04 0.40 -0.07 -0.04 1.87 2.20 2kp1A6 LYS 56 HB3 0.03 -0.10 -0.11 -0.04 1.79 1.57 2kp1A6 LYS 56 HG2 0.01 -0.10 -0.07 -0.04 1.46 1.26 2kp1A6 LYS 56 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2kp1A6 LYS 56 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2kp1A6 LYS 56 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 2kp1A6 LYS 56 HE2 0.01 0.11 -0.84 -0.04 2.99 2.23 2kp1A6 LYS 56 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 2kp1A6 SER 57 H 0.11 0.31 0.03 -0.55 8.46 8.37 2kp1A6 SER 57 HA -0.02 0.15 0.64 -0.75 4.49 4.51 2kp1A6 SER 57 HB2 0.12 -0.02 0.14 -0.04 3.95 4.14 2kp1A6 SER 57 HB3 0.31 0.21 0.19 -0.04 3.93 4.60 2kp1A6 GLU 58 H -0.35 0.15 0.16 -0.55 8.60 8.02 2kp1A6 GLU 58 HA -0.21 0.13 0.22 -0.75 4.29 3.68 2kp1A6 GLU 58 HB2 -0.50 0.01 0.17 -0.04 2.09 1.73 2kp1A6 GLU 58 HB3 -0.28 0.04 0.22 -0.04 1.99 1.93 2kp1A6 GLU 58 HG2 -0.19 -0.06 0.12 -0.04 2.34 2.17 2kp1A6 GLU 58 HG3 -0.16 0.02 0.07 -0.04 2.34 2.22 2kp1A6 PHE 59 H -0.16 0.54 -0.67 -0.55 8.34 7.49 2kp1A6 PHE 59 HA -0.21 0.18 0.91 -0.75 4.62 4.75 2kp1A6 PHE 59 HB2 -0.45 0.09 0.04 -0.04 3.15 2.79 2kp1A6 PHE 59 HB3 -0.52 -0.07 0.15 -0.04 3.06 2.59 2kp1A6 PHE 59 HD2 -0.30 0.13 -0.07 -0.04 7.28 7.00 2kp1A6 PHE 59 HE2 -0.13 0.01 -0.08 -0.04 7.38 7.14 2kp1A6 PHE 59 HZ -0.10 -0.01 -0.07 -0.04 7.32 7.09 2kp1A6 LYS 60 H -0.05 0.30 0.22 -0.55 8.42 8.34 2kp1A6 LYS 60 HA 0.03 0.08 0.09 -0.75 4.32 3.76 2kp1A6 LYS 60 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2kp1A6 LYS 60 HB3 0.02 0.16 0.08 -0.04 1.79 2.01 2kp1A6 LYS 60 HG2 -0.06 -0.11 0.09 -0.04 1.46 1.34 2kp1A6 LYS 60 HG3 -0.04 -0.08 -0.13 -0.04 1.46 1.17 2kp1A6 LYS 60 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 2kp1A6 LYS 60 HD3 -0.02 0.13 -0.46 -0.04 1.68 1.30 2kp1A6 LYS 60 HE2 -0.07 -0.11 -0.18 -0.04 2.99 2.59 2kp1A6 LYS 60 HE3 -0.04 -0.08 -0.08 -0.04 2.99 2.75 2kp1A6 ASP 61 H -0.08 0.02 -0.44 -0.55 8.40 7.35 2kp1A6 ASP 61 HA -0.07 0.23 0.73 -0.75 4.63 4.77 2kp1A6 ASP 61 HB2 -0.08 -0.04 -0.05 -0.04 2.71 2.51 2kp1A6 ASP 61 HB3 -0.08 0.02 0.09 -0.04 2.70 2.69 2kp1A6 ARG 62 H -0.11 0.39 -0.36 -0.55 8.46 7.83 2kp1A6 ARG 62 HA -0.65 0.18 0.63 -0.75 4.34 3.74 2kp1A6 ARG 62 HB2 -0.14 -0.01 0.11 -0.04 1.90 1.81 2kp1A6 ARG 62 HB3 -0.07 0.04 0.24 -0.04 1.80 1.97 2kp1A6 ARG 62 HG2 -0.10 -0.12 -0.09 -0.04 1.67 1.32 2kp1A6 ARG 62 HG3 -0.24 0.04 0.08 -0.04 1.67 1.51 2kp1A6 ARG 62 HD2 -0.00 0.08 0.09 -0.04 3.22 3.34 2kp1A6 ARG 62 HD3 0.18 -0.10 -0.01 -0.04 3.22 3.24 2kp1A6 VAL 63 H -0.06 0.65 0.24 -0.55 8.24 8.52 2kp1A6 VAL 63 HA -0.04 0.20 0.89 -0.75 4.13 4.42 2kp1A6 VAL 63 HB 0.22 0.00 0.04 -0.04 2.12 2.34 2kp1A6 VAL 63 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 2kp1A6 VAL 63 HG23 0.06 -0.04 -0.14 -0.04 0.95 0.79 2kp1A6 VAL 64 H -0.02 0.79 0.22 -0.55 8.24 8.67 2kp1A6 VAL 64 HA -0.02 0.19 0.89 -0.75 4.13 4.43 2kp1A6 VAL 64 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 2kp1A6 VAL 64 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 2kp1A6 VAL 64 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.67 2kp1A6 ILE 65 H -0.09 0.23 0.10 -0.55 8.25 7.94 2kp1A6 ILE 65 HA -0.20 0.11 0.98 -0.75 4.18 4.31 2kp1A6 ILE 65 HB -0.30 -0.03 0.22 -0.04 1.89 1.74 2kp1A6 ILE 65 HG12 -0.17 0.06 -0.06 -0.04 1.49 1.27 2kp1A6 ILE 65 HG13 -0.45 -0.04 -0.20 -0.04 1.21 0.49 2kp1A6 ILE 65 HG23 -0.95 0.00 -0.05 -0.04 0.93 -0.11 2kp1A6 ILE 65 HD13 -0.37 0.00 -0.15 -0.04 0.88 0.32 2kp1A6 ALA 66 H -0.04 0.81 0.38 -0.55 8.40 9.00 2kp1A6 ALA 66 HA 0.00 0.37 0.98 -0.75 4.34 4.93 2kp1A6 ALA 66 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2kp1A6 LYS 67 H 0.05 0.47 0.39 -0.55 8.42 8.77 2kp1A6 LYS 67 HA -0.03 -0.13 0.79 -0.75 4.32 4.19 2kp1A6 LYS 67 HB2 0.08 0.17 0.09 -0.04 1.87 2.17 2kp1A6 LYS 67 HB3 0.07 0.03 -0.10 -0.04 1.79 1.75 2kp1A6 LYS 67 HG2 0.10 0.02 -0.35 -0.04 1.46 1.19 2kp1A6 LYS 67 HG3 0.11 -0.06 -0.17 -0.04 1.46 1.30 2kp1A6 LYS 67 HD2 -0.81 -0.02 -0.18 -0.04 1.69 0.64 2kp1A6 LYS 67 HD3 -0.12 -0.00 -0.19 -0.04 1.68 1.33 2kp1A6 LYS 67 HE2 -0.03 0.02 -0.21 -0.04 2.99 2.73 2kp1A6 LYS 67 HE3 -0.17 -0.02 -0.15 -0.04 2.99 2.61 2kp1A6 VAL 68 H -0.07 0.53 0.29 -0.55 8.24 8.44 2kp1A6 VAL 68 HA -0.00 0.19 0.98 -0.75 4.13 4.55 2kp1A6 VAL 68 HB -0.12 0.19 -0.01 -0.04 2.12 2.13 2kp1A6 VAL 68 HG13 -0.32 -0.03 -0.05 -0.04 0.97 0.53 2kp1A6 VAL 68 HG23 -0.08 -0.03 -0.05 -0.04 0.95 0.75 2kp1A6 ASP 69 H -0.15 0.20 0.14 -0.55 8.40 8.05 2kp1A6 ASP 69 HA -0.92 0.18 0.96 -0.75 4.63 4.09 2kp1A6 ASP 69 HB2 -0.56 0.10 0.07 -0.04 2.71 2.27 2kp1A6 ASP 69 HB3 -0.20 -0.01 0.23 -0.04 2.70 2.69 2kp1A6 ALA 70 H -0.26 0.61 0.41 -0.55 8.40 8.62 2kp1A6 ALA 70 HA -0.08 0.20 0.28 -0.75 4.34 3.98 2kp1A6 ALA 70 HB3 -0.30 0.01 0.10 -0.04 1.41 1.18 2kp1A6 THR 71 H -0.04 -0.03 -0.38 -0.55 8.28 7.28 2kp1A6 THR 71 HA 0.23 0.34 0.95 -0.75 4.39 5.16 2kp1A6 THR 71 HB 0.59 0.03 -0.09 -0.04 4.32 4.81 2kp1A6 THR 71 HG23 0.16 -0.01 0.01 -0.04 1.22 1.34 2kp1A6 ALA 72 H -0.02 -0.04 -0.13 -0.55 8.40 7.66 2kp1A6 ALA 72 HA 0.05 0.22 0.82 -0.75 4.34 4.68 2kp1A6 ALA 72 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2kp1A6 ASN 73 H -0.03 0.29 -0.10 -0.55 8.53 8.14 2kp1A6 ASN 73 HA 0.00 0.21 0.87 -0.75 4.76 5.10 2kp1A6 ASN 73 HB2 -0.04 0.05 0.30 -0.04 2.88 3.15 2kp1A6 ASN 73 HB3 -0.01 -0.12 0.19 -0.04 2.79 2.81 2kp1A6 ASN 73 HD21 -0.06 0.05 0.15 -0.04 7.03 7.12 2kp1A6 ASN 73 HD22 -0.02 0.10 -0.01 -0.04 7.74 7.76 2kp1A6 ASP 74 H 0.01 0.16 -0.19 -0.55 8.40 7.84 2kp1A6 ASP 74 HA -0.04 0.23 0.62 -0.75 4.63 4.69 2kp1A6 ASP 74 HB2 -0.00 0.08 0.08 -0.04 2.71 2.83 2kp1A6 ASP 74 HB3 0.04 0.01 0.06 -0.04 2.70 2.78 2kp1A6 VAL 75 H -0.09 0.15 0.26 -0.55 8.24 8.01 2kp1A6 VAL 75 HA -0.05 0.16 0.62 -0.75 4.13 4.10 2kp1A6 VAL 75 HB -0.21 -0.08 0.12 -0.04 2.12 1.91 2kp1A6 VAL 75 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 2kp1A6 VAL 75 HG23 -0.22 0.05 0.01 -0.04 0.95 0.75 2kp1A6 PRO 76 HA 0.01 0.14 0.59 -0.51 4.44 4.67 2kp1A6 PRO 76 HB2 0.08 0.03 0.02 -0.04 2.28 2.36 2kp1A6 PRO 76 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 2kp1A6 PRO 76 HG2 0.23 0.03 -0.05 -0.04 2.03 2.21 2kp1A6 PRO 76 HG3 0.16 0.05 0.03 -0.04 2.03 2.24 2kp1A6 PRO 76 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2kp1A6 PRO 76 HD3 0.06 0.19 0.16 -0.04 3.65 4.03 2kp1A6 ASP 77 H -0.04 -0.05 -0.27 -0.55 8.40 7.49 2kp1A6 ASP 77 HA 0.09 0.08 0.35 -0.75 4.63 4.39 2kp1A6 ASP 77 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 2kp1A6 ASP 77 HB3 -0.23 0.01 -0.19 -0.04 2.70 2.24 2kp1A6 GLU 78 H -0.01 0.12 0.10 -0.55 8.60 8.27 2kp1A6 GLU 78 HA -0.09 0.17 0.58 -0.75 4.29 4.20 2kp1A6 GLU 78 HB2 -0.01 0.05 0.04 -0.04 2.09 2.12 2kp1A6 GLU 78 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 2kp1A6 GLU 78 HG2 -0.05 -0.02 -0.31 -0.04 2.34 1.93 2kp1A6 GLU 78 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.27 2kp1A6 ILE 79 H -0.14 0.28 0.11 -0.55 8.25 7.95 2kp1A6 ILE 79 HA -0.19 0.13 0.91 -0.75 4.18 4.28 2kp1A6 ILE 79 HB -0.30 0.07 -0.03 -0.04 1.89 1.60 2kp1A6 ILE 79 HG12 -0.79 0.01 -0.30 -0.04 1.49 0.36 2kp1A6 ILE 79 HG13 -0.57 0.04 -0.59 -0.04 1.21 0.05 2kp1A6 ILE 79 HG23 -0.24 0.06 -0.47 -0.04 0.93 0.24 2kp1A6 ILE 79 HD13 -1.04 0.01 -0.08 -0.04 0.88 -0.27 2kp1A6 GLN 80 H -0.07 0.14 0.04 -0.55 8.47 8.03 2kp1A6 GLN 80 HA -0.03 0.17 0.63 -0.75 4.36 4.38 2kp1A6 GLN 80 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 2kp1A6 GLN 80 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 2kp1A6 GLN 80 HG2 -0.02 0.01 -0.18 -0.04 2.40 2.17 2kp1A6 GLN 80 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.30 2kp1A6 GLN 80 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2kp1A6 GLN 80 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 2kp1A6 GLY 81 H -0.04 -0.03 -0.21 -0.55 8.43 7.60 2kp1A6 GLY 81 HA2 0.04 0.23 0.85 -0.51 4.01 4.62 2kp1A6 GLY 81 HA3 0.03 -0.04 0.36 -0.51 4.01 3.84 2kp1A6 PHE 82 H 0.11 0.17 0.11 -0.55 8.34 8.17 2kp1A6 PHE 82 HA -0.05 0.23 0.48 -0.75 4.62 4.52 2kp1A6 PHE 82 HB2 0.03 0.08 -0.07 -0.04 3.15 3.14 2kp1A6 PHE 82 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 2kp1A6 PHE 82 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.08 2kp1A6 PHE 82 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.12 2kp1A6 PHE 82 HZ 0.07 0.02 -0.21 -0.04 7.32 7.16 2kp1A6 PRO 83 HA 0.02 0.18 0.80 -0.51 4.44 4.94 2kp1A6 PRO 83 HB2 0.06 0.05 0.04 -0.04 2.28 2.39 2kp1A6 PRO 83 HB3 0.07 0.12 0.26 -0.04 2.02 2.44 2kp1A6 PRO 83 HG2 0.09 -0.02 0.08 -0.04 2.03 2.15 2kp1A6 PRO 83 HG3 0.12 -0.04 0.03 -0.04 2.03 2.10 2kp1A6 PRO 83 HD2 0.10 0.08 0.28 -0.04 3.68 4.10 2kp1A6 PRO 83 HD3 0.26 0.10 0.19 -0.04 3.65 4.16 2kp1A6 THR 84 H 0.20 0.37 0.36 -0.55 8.28 8.66 2kp1A6 THR 84 HA 0.11 0.19 0.79 -0.75 4.39 4.73 2kp1A6 THR 84 HB 0.01 -0.03 -0.15 -0.04 4.32 4.11 2kp1A6 THR 84 HG23 0.14 0.03 -0.07 -0.04 1.22 1.28 2kp1A6 ILE 85 H 0.21 0.74 0.39 -0.55 8.25 9.04 2kp1A6 ILE 85 HA 0.10 0.38 1.29 -0.75 4.18 5.21 2kp1A6 ILE 85 HB 0.36 -0.12 -0.03 -0.04 1.89 2.05 2kp1A6 ILE 85 HG12 -0.04 0.00 -0.00 -0.04 1.49 1.41 2kp1A6 ILE 85 HG13 0.10 0.09 -0.16 -0.04 1.21 1.19 2kp1A6 ILE 85 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2kp1A6 ILE 85 HD13 0.11 -0.05 -0.12 -0.04 0.88 0.78 2kp1A6 LYS 86 H 0.11 0.66 0.34 -0.55 8.42 8.97 2kp1A6 LYS 86 HA 0.25 0.45 0.74 -0.75 4.32 5.00 2kp1A6 LYS 86 HB2 0.42 -0.05 -0.01 -0.04 1.87 2.19 2kp1A6 LYS 86 HB3 0.15 0.04 -0.21 -0.04 1.79 1.72 2kp1A6 LYS 86 HG2 0.21 0.02 -0.07 -0.04 1.46 1.58 2kp1A6 LYS 86 HG3 0.45 -0.09 -0.49 -0.04 1.46 1.28 2kp1A6 LYS 86 HD2 0.52 -0.04 -0.13 -0.04 1.69 1.99 2kp1A6 LYS 86 HD3 0.16 0.05 -0.14 -0.04 1.68 1.72 2kp1A6 LYS 86 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.95 2kp1A6 LYS 86 HE3 0.07 -0.06 -0.10 -0.04 2.99 2.86 2kp1A6 LEU 87 H 0.17 0.32 0.13 -0.55 8.37 8.45 2kp1A6 LEU 87 HA -0.01 0.23 0.98 -0.75 4.35 4.80 2kp1A6 LEU 87 HB2 -0.32 -0.02 0.01 -0.04 1.64 1.27 2kp1A6 LEU 87 HB3 0.19 -0.07 0.23 -0.04 1.64 1.94 2kp1A6 LEU 87 HG -0.00 -0.05 -0.27 -0.04 1.64 1.28 2kp1A6 LEU 87 HD13 0.09 0.01 -0.44 -0.04 0.93 0.54 2kp1A6 LEU 87 HD23 -0.12 0.02 -0.31 -0.04 0.89 0.44 2kp1A6 TYR 88 H 0.28 0.88 0.30 -0.55 8.29 9.20 2kp1A6 TYR 88 HA 0.05 0.17 0.97 -0.75 4.56 5.00 2kp1A6 TYR 88 HB2 0.02 0.13 0.38 -0.04 3.06 3.55 2kp1A6 TYR 88 HB3 0.02 0.02 0.17 -0.04 2.98 3.15 2kp1A6 TYR 88 HD2 0.04 0.03 -0.04 -0.04 7.15 7.14 2kp1A6 TYR 88 HE2 0.13 -0.03 -0.07 -0.04 6.85 6.85 2kp1A6 PRO 89 HA 0.10 -0.09 0.48 -0.51 4.44 4.43 2kp1A6 PRO 89 HB2 0.06 -0.04 -0.34 -0.04 2.28 1.92 2kp1A6 PRO 89 HB3 0.07 0.21 0.05 -0.04 2.02 2.31 2kp1A6 PRO 89 HG2 0.04 -0.41 -0.07 -0.04 2.03 1.55 2kp1A6 PRO 89 HG3 0.04 0.23 0.01 -0.04 2.03 2.26 2kp1A6 PRO 89 HD2 0.00 0.24 0.09 -0.04 3.68 3.97 2kp1A6 PRO 89 HD3 0.05 0.19 -0.15 -0.04 3.65 3.70 2kp1A6 ALA 90 H 0.16 -0.01 0.02 -0.55 8.40 8.01 2kp1A6 ALA 90 HA 0.10 0.22 0.71 -0.75 4.34 4.62 2kp1A6 ALA 90 HB3 0.25 0.08 -0.22 -0.04 1.41 1.48 2kp1A6 GLY 91 H 0.06 0.57 -0.23 -0.55 8.43 8.29 2kp1A6 GLY 91 HA2 0.01 0.04 0.16 -0.51 4.01 3.72 2kp1A6 GLY 91 HA3 0.00 0.17 0.68 -0.51 4.01 4.35 2kp1A6 ALA 92 H 0.04 0.15 -0.18 -0.55 8.40 7.86 2kp1A6 ALA 92 HA 0.02 0.19 0.85 -0.75 4.34 4.65 2kp1A6 ALA 92 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2kp1A6 LYS 93 H 0.05 0.21 -0.06 -0.55 8.42 8.07 2kp1A6 LYS 93 HA 0.09 0.09 0.41 -0.75 4.32 4.15 2kp1A6 LYS 93 HB2 0.31 0.05 0.11 -0.04 1.87 2.29 2kp1A6 LYS 93 HB3 0.14 0.12 0.00 -0.04 1.79 2.01 2kp1A6 LYS 93 HG2 0.06 -0.08 -0.04 -0.04 1.46 1.36 2kp1A6 LYS 93 HG3 0.09 -0.01 -0.26 -0.04 1.46 1.24 2kp1A6 LYS 93 HD2 0.04 -0.06 -0.04 -0.04 1.69 1.58 2kp1A6 LYS 93 HD3 0.06 0.11 -0.01 -0.04 1.68 1.80 2kp1A6 LYS 93 HE2 0.06 0.09 -0.34 -0.04 2.99 2.77 2kp1A6 LYS 93 HE3 0.04 -0.09 -0.08 -0.04 2.99 2.82 2kp1A6 GLY 94 H 0.01 -0.02 -0.77 -0.55 8.43 7.10 2kp1A6 GLY 94 HA2 0.03 0.20 0.76 -0.51 4.01 4.49 2kp1A6 GLY 94 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 2kp1A6 GLN 95 H -0.04 0.19 -0.17 -0.55 8.47 7.90 2kp1A6 GLN 95 HA -0.03 0.19 0.82 -0.75 4.36 4.58 2kp1A6 GLN 95 HB2 -0.01 -0.00 0.17 -0.04 2.15 2.27 2kp1A6 GLN 95 HB3 -0.01 -0.03 -0.09 -0.04 2.02 1.85 2kp1A6 GLN 95 HG2 -0.00 -0.13 0.03 -0.04 2.40 2.26 2kp1A6 GLN 95 HG3 -0.00 0.12 0.08 -0.04 2.39 2.54 2kp1A6 GLN 95 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2kp1A6 GLN 95 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2kp1A6 PRO 96 HA -0.19 0.38 0.48 -0.51 4.44 4.60 2kp1A6 PRO 96 HB2 -0.20 -0.08 -0.18 -0.04 2.28 1.78 2kp1A6 PRO 96 HB3 -0.50 -0.06 -0.28 -0.04 2.02 1.14 2kp1A6 PRO 96 HG2 -0.77 -0.00 -0.09 -0.04 2.03 1.12 2kp1A6 PRO 96 HG3 -1.44 0.07 -0.04 -0.04 2.03 0.58 2kp1A6 PRO 96 HD2 -0.15 0.13 -0.27 -0.04 3.68 3.35 2kp1A6 PRO 96 HD3 -0.20 -0.04 -0.62 -0.04 3.65 2.75 2kp1A6 VAL 97 H 0.09 0.30 0.27 -0.55 8.24 8.35 2kp1A6 VAL 97 HA 0.10 0.24 0.80 -0.75 4.13 4.51 2kp1A6 VAL 97 HB 0.50 -0.14 0.24 -0.04 2.12 2.67 2kp1A6 VAL 97 HG13 0.20 0.01 -0.04 -0.04 0.97 1.10 2kp1A6 VAL 97 HG23 0.14 0.05 0.08 -0.04 0.95 1.17 2kp1A6 THR 98 H 0.09 0.37 0.24 -0.55 8.28 8.43 2kp1A6 THR 98 HA 0.21 0.29 0.99 -0.75 4.39 5.13 2kp1A6 THR 98 HB 0.07 0.05 0.07 -0.04 4.32 4.48 2kp1A6 THR 98 HG23 0.01 0.00 0.10 -0.04 1.22 1.30 2kp1A6 TYR 99 H 0.29 0.81 0.48 -0.55 8.29 9.32 2kp1A6 TYR 99 HA -0.01 0.14 0.88 -0.75 4.56 4.82 2kp1A6 TYR 99 HB2 0.28 0.21 -0.23 -0.04 3.06 3.29 2kp1A6 TYR 99 HB3 0.23 -0.07 -0.20 -0.04 2.98 2.91 2kp1A6 TYR 99 HD2 -0.18 -0.07 -0.13 -0.04 7.15 6.73 2kp1A6 TYR 99 HE2 -0.29 -0.02 0.00 -0.04 6.85 6.50 2kp1A6 SER 100 H -0.08 0.11 0.16 -0.55 8.46 8.10 2kp1A6 SER 100 HA 0.06 0.18 0.79 -0.75 4.49 4.77 2kp1A6 SER 100 HB2 -0.01 0.09 0.03 -0.04 3.95 4.02 2kp1A6 SER 100 HB3 -0.04 0.06 0.09 -0.04 3.93 4.00 2kp1A6 GLY 101 H 0.28 0.02 0.04 -0.55 8.43 8.23 2kp1A6 GLY 101 HA2 0.24 -0.02 0.35 -0.51 4.01 4.06 2kp1A6 GLY 101 HA3 0.15 0.27 0.81 -0.51 4.01 4.72 2kp1A6 SER 102 H 0.12 0.15 0.10 -0.55 8.46 8.28 2kp1A6 SER 102 HA 0.05 0.19 0.33 -0.75 4.49 4.31 2kp1A6 SER 102 HB2 0.05 -0.09 0.12 -0.04 3.95 3.99 2kp1A6 SER 102 HB3 0.04 0.09 0.17 -0.04 3.93 4.19 2kp1A6 ARG 103 H 0.05 0.17 -0.94 -0.55 8.46 7.19 2kp1A6 ARG 103 HA 0.03 0.06 0.18 -0.75 4.34 3.85 2kp1A6 ARG 103 HB2 0.03 0.13 -0.16 -0.04 1.90 1.86 2kp1A6 ARG 103 HB3 0.03 0.04 0.20 -0.04 1.80 2.03 2kp1A6 ARG 103 HG2 0.05 0.03 -0.07 -0.04 1.67 1.64 2kp1A6 ARG 103 HG3 0.04 0.06 -0.11 -0.04 1.67 1.62 2kp1A6 ARG 103 HD2 0.10 -0.03 -0.03 -0.04 3.22 3.22 2kp1A6 ARG 103 HD3 0.05 -0.00 -0.08 -0.04 3.22 3.15 2kp1A6 THR 104 H 0.04 0.02 -0.39 -0.55 8.28 7.40 2kp1A6 THR 104 HA 0.01 0.31 0.96 -0.75 4.39 4.92 2kp1A6 THR 104 HB 0.02 0.24 -0.16 -0.04 4.32 4.38 2kp1A6 THR 104 HG23 0.02 -0.05 -0.11 -0.04 1.22 1.04 2kp1A6 VAL 105 H -0.00 0.28 0.17 -0.55 8.24 8.14 2kp1A6 VAL 105 HA -0.04 0.17 0.53 -0.75 4.13 4.04 2kp1A6 VAL 105 HB -0.02 0.02 0.12 -0.04 2.12 2.20 2kp1A6 VAL 105 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.84 2kp1A6 VAL 105 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 2kp1A6 GLU 106 H -0.00 0.11 -0.07 -0.55 8.60 8.09 2kp1A6 GLU 106 HA -0.00 0.15 0.29 -0.75 4.29 3.97 2kp1A6 GLU 106 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 2kp1A6 GLU 106 HB3 0.01 0.12 0.01 -0.04 1.99 2.09 2kp1A6 GLU 106 HG2 0.00 0.08 0.05 -0.04 2.34 2.44 2kp1A6 GLU 106 HG3 0.00 -0.16 0.12 -0.04 2.34 2.27 2kp1A6 ASP 107 H 0.01 0.03 -0.39 -0.55 8.40 7.51 2kp1A6 ASP 107 HA 0.01 0.13 0.28 -0.75 4.63 4.29 2kp1A6 ASP 107 HB2 0.03 0.05 0.05 -0.04 2.71 2.79 2kp1A6 ASP 107 HB3 0.03 0.18 0.01 -0.04 2.70 2.88 2kp1A6 LEU 108 H 0.00 0.11 -0.66 -0.55 8.37 7.27 2kp1A6 LEU 108 HA 0.11 0.05 0.34 -0.75 4.35 4.10 2kp1A6 LEU 108 HB2 -0.09 0.14 0.18 -0.04 1.64 1.84 2kp1A6 LEU 108 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.39 2kp1A6 LEU 108 HG 0.05 0.03 -0.00 -0.04 1.64 1.68 2kp1A6 LEU 108 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2kp1A6 LEU 108 HD23 0.07 0.00 -0.08 -0.04 0.89 0.85 2kp1A6 ILE 109 H -0.05 0.58 -0.03 -0.55 8.25 8.20 2kp1A6 ILE 109 HA -0.02 0.11 0.44 -0.75 4.18 3.97 2kp1A6 ILE 109 HB -0.00 0.10 0.22 -0.04 1.89 2.17 2kp1A6 ILE 109 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 2kp1A6 ILE 109 HG13 -0.09 0.10 0.07 -0.04 1.21 1.25 2kp1A6 ILE 109 HG23 0.03 0.02 -0.04 -0.04 0.93 0.89 2kp1A6 ILE 109 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2kp1A6 LYS 110 H 0.02 0.51 -0.20 -0.55 8.42 8.20 2kp1A6 LYS 110 HA 0.04 0.06 0.10 -0.75 4.32 3.77 2kp1A6 LYS 110 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2kp1A6 LYS 110 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2kp1A6 LYS 110 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.42 2kp1A6 LYS 110 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 2kp1A6 LYS 110 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2kp1A6 LYS 110 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 2kp1A6 LYS 110 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 2kp1A6 LYS 110 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2kp1A6 PHE 111 H 0.12 0.19 -0.77 -0.55 8.34 7.32 2kp1A6 PHE 111 HA -0.13 0.05 0.42 -0.75 4.62 4.20 2kp1A6 PHE 111 HB2 -0.20 0.30 0.30 -0.04 3.15 3.51 2kp1A6 PHE 111 HB3 -0.13 0.10 0.29 -0.04 3.06 3.28 2kp1A6 PHE 111 HD2 -0.23 -0.07 -0.11 -0.04 7.28 6.84 2kp1A6 PHE 111 HE2 -0.14 -0.03 -0.06 -0.04 7.38 7.10 2kp1A6 PHE 111 HZ 0.02 0.24 -0.13 -0.04 7.32 7.41 2kp1A6 ILE 112 H 0.09 0.67 0.06 -0.55 8.25 8.52 2kp1A6 ILE 112 HA 0.06 -0.00 0.14 -0.75 4.18 3.63 2kp1A6 ILE 112 HB 0.11 0.20 0.05 -0.04 1.89 2.20 2kp1A6 ILE 112 HG12 -0.14 -0.04 -0.05 -0.04 1.49 1.21 2kp1A6 ILE 112 HG13 -0.19 -0.08 0.08 -0.04 1.21 0.98 2kp1A6 ILE 112 HG23 0.07 -0.05 0.03 -0.04 0.93 0.94 2kp1A6 ILE 112 HD13 -0.19 0.05 -0.06 -0.04 0.88 0.64 2kp1A6 ALA 113 H 0.10 0.11 -1.27 -0.55 8.40 6.80 2kp1A6 ALA 113 HA 0.08 -0.10 0.27 -0.75 4.34 3.84 2kp1A6 ALA 113 HB3 0.06 0.04 -0.33 -0.04 1.41 1.14 2kp1A6 GLU 114 H 0.09 0.38 -0.08 -0.55 8.60 8.44 2kp1A6 GLU 114 HA 0.05 0.16 0.83 -0.75 4.29 4.58 2kp1A6 GLU 114 HB2 0.05 0.05 0.26 -0.04 2.09 2.41 2kp1A6 GLU 114 HB3 0.04 -0.05 0.07 -0.04 1.99 2.00 2kp1A6 GLU 114 HG2 0.04 -0.06 -0.08 -0.04 2.34 2.20 2kp1A6 GLU 114 HG3 0.02 -0.08 0.04 -0.04 2.34 2.29 2kp1A6 ASN 115 H 0.12 0.47 0.24 -0.55 8.53 8.82 2kp1A6 ASN 115 HA 0.09 0.07 0.33 -0.75 4.76 4.50 2kp1A6 ASN 115 HB2 0.29 0.42 0.20 -0.04 2.88 3.75 2kp1A6 ASN 115 HB3 0.26 -0.10 -0.02 -0.04 2.79 2.89 2kp1A6 ASN 115 HD21 0.15 0.33 0.41 -0.04 7.03 7.88 2kp1A6 ASN 115 HD22 -0.10 -0.08 0.07 -0.04 7.74 7.59 2kp1A6 GLY 116 H 0.11 0.00 -0.47 -0.55 8.43 7.52 2kp1A6 GLY 116 HA2 0.09 0.02 0.40 -0.51 4.01 4.01 2kp1A6 GLY 116 HA3 0.10 0.21 0.39 -0.51 4.01 4.20 2kp1A6 LYS 117 H 0.11 -0.05 0.21 -0.55 8.42 8.14 2kp1A6 LYS 117 HA 0.01 0.31 0.71 -0.75 4.32 4.59 2kp1A6 LYS 117 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.81 2kp1A6 LYS 117 HB3 -0.09 0.07 0.06 -0.04 1.79 1.80 2kp1A6 LYS 117 HG2 0.04 -0.06 -0.19 -0.04 1.46 1.21 2kp1A6 LYS 117 HG3 0.01 -0.04 -0.39 -0.04 1.46 1.00 2kp1A6 LYS 117 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 2kp1A6 LYS 117 HD3 0.01 0.11 -0.10 -0.04 1.68 1.65 2kp1A6 LYS 117 HE2 0.02 -0.12 -0.17 -0.04 2.99 2.69 2kp1A6 LYS 117 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.86 2kp1A6 TYR 118 H 0.22 -0.14 0.08 -0.55 8.29 7.90 2kp1A6 TYR 118 HA 0.02 0.24 0.64 -0.75 4.56 4.71 2kp1A6 TYR 118 HB2 0.03 -0.12 0.12 -0.04 3.06 3.05 2kp1A6 TYR 118 HB3 0.03 0.00 0.02 -0.04 2.98 3.00 2kp1A6 TYR 118 HD2 0.02 -0.14 0.08 -0.04 7.15 7.07 2kp1A6 TYR 118 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 2kp1A6 LYS 119 H 0.11 -0.04 -0.73 -0.55 8.42 7.21 2kp1A6 LYS 119 HA 0.08 0.20 0.24 -0.75 4.32 4.08 2kp1A6 LYS 119 HB2 0.06 0.05 -0.19 -0.04 1.87 1.75 2kp1A6 LYS 119 HB3 0.05 -0.01 0.11 -0.04 1.79 1.90 2kp1A6 LYS 119 HG2 0.03 0.07 -0.44 -0.04 1.46 1.08 2kp1A6 LYS 119 HG3 0.02 -0.09 -0.10 -0.04 1.46 1.25 2kp1A6 LYS 119 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 2kp1A6 LYS 119 HD3 0.05 0.17 -0.14 -0.04 1.68 1.71 2kp1A6 LYS 119 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2kp1A6 LYS 119 HE3 0.01 -0.15 -0.00 -0.04 2.99 2.81 2kp1A6 ALA 120 H 0.11 0.15 -0.30 -0.55 8.40 7.81 2kp1A6 ALA 120 HA 0.11 0.15 0.32 -0.75 4.34 4.16 2kp1A6 ALA 120 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.25 2kp1A6 ALA 121 H 0.09 0.55 0.24 -0.55 8.40 8.73 2kp1A6 ALA 121 HA 0.01 0.13 0.46 -0.75 4.34 4.18 2kp1A6 ALA 121 HB3 0.05 0.03 -0.10 -0.04 1.41 1.34