============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 20.337 121.783-138.455 -99.200 -91.000 TYR 16 0.840 25.338 118.059-150.504 -99.200 -91.000 TRP 18 1.040 30.558 109.236-150.573 -99.200 -91.000 TRP6 18 1.020 28.363 108.311-150.827 -99.200 -91.000 TRP 25 1.040 30.398 103.725-161.601 -99.200 -91.000 TRP6 25 1.020 28.086 103.660-160.988 -99.200 -91.000 PHE 31 1.000 33.281 98.475-171.338 -99.200 -91.000 TRP 47 1.040 33.485 84.562-145.388 -99.200 -91.000 TRP6 47 1.020 35.676 83.764-144.836 -99.200 -91.000 TYR 86 0.840 46.750 97.851-176.944 -99.200 -91.000 HIS 87 0.900 46.582 92.364-171.630 -99.200 -91.000 TRP 112 1.040 29.644 66.539-164.177 -99.200 -91.000 TRP6 112 1.020 31.999 66.193-163.897 -99.200 -91.000 TRP 117 1.040 22.502 68.839-155.160 -99.200 -91.000 TRP6 117 1.020 23.113 71.008-154.347 -99.200 -91.000 HIS 119 0.900 19.500 62.177-158.489 -99.200 -91.000 PHE 120 1.000 13.100 63.553-154.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdcA15 ALA 1 HA 0.10 -0.09 0.13 -0.75 4.34 3.73 2kdcA15 ALA 1 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2kdcA15 ASN 2 H 0.07 0.31 0.07 -0.55 8.53 8.44 2kdcA15 ASN 2 HA 0.03 0.10 0.40 -0.75 4.76 4.53 2kdcA15 ASN 2 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 2kdcA15 ASN 2 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 2kdcA15 ASN 2 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 2kdcA15 ASN 2 HD22 0.02 0.01 0.07 -0.04 7.74 7.79 2kdcA15 ASN 3 H 0.12 -0.04 -0.93 -0.55 8.53 7.12 2kdcA15 ASN 3 HA 0.06 0.19 0.39 -0.75 4.76 4.64 2kdcA15 ASN 3 HB2 0.06 -0.05 0.14 -0.04 2.88 2.98 2kdcA15 ASN 3 HB3 0.04 0.22 -0.08 -0.04 2.79 2.93 2kdcA15 ASN 3 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 2kdcA15 ASN 3 HD22 0.08 -0.23 0.17 -0.04 7.74 7.72 2kdcA15 THR 4 H 0.07 0.41 -0.05 -0.55 8.28 8.16 2kdcA15 THR 4 HA 0.23 -0.06 0.41 -0.75 4.39 4.21 2kdcA15 THR 4 HB -0.02 0.06 0.23 -0.04 4.32 4.54 2kdcA15 THR 4 HG23 -0.27 0.00 0.00 -0.04 1.22 0.91 2kdcA15 THR 5 H 0.35 0.05 0.55 -0.55 8.28 8.67 2kdcA15 THR 5 HA 0.11 0.13 0.59 -0.75 4.39 4.46 2kdcA15 THR 5 HB 0.07 0.02 -0.05 -0.04 4.32 4.32 2kdcA15 THR 5 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.22 2kdcA15 GLY 6 H 0.13 0.33 0.32 -0.55 8.43 8.66 2kdcA15 GLY 6 HA2 0.02 0.16 0.57 -0.51 4.01 4.24 2kdcA15 GLY 6 HA3 -0.05 0.13 0.39 -0.51 4.01 3.98 2kdcA15 PHE 7 H 0.38 0.04 -0.28 -0.55 8.34 7.92 2kdcA15 PHE 7 HA 0.01 0.09 0.40 -0.75 4.62 4.37 2kdcA15 PHE 7 HB2 0.02 0.03 -0.02 -0.04 3.15 3.13 2kdcA15 PHE 7 HB3 0.02 0.06 -0.00 -0.04 3.06 3.10 2kdcA15 PHE 7 HD2 0.01 -0.11 0.07 -0.04 7.28 7.20 2kdcA15 PHE 7 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 2kdcA15 PHE 7 HZ 0.00 0.08 -0.01 -0.04 7.32 7.35 2kdcA15 THR 8 H 0.15 0.29 -0.45 -0.55 8.28 7.73 2kdcA15 THR 8 HA 0.11 0.06 0.37 -0.75 4.39 4.18 2kdcA15 THR 8 HB 0.08 0.05 0.10 -0.04 4.32 4.50 2kdcA15 THR 8 HG23 0.05 -0.00 0.02 -0.04 1.22 1.24 2kdcA15 ARG 9 H 0.04 0.27 -0.26 -0.55 8.46 7.95 2kdcA15 ARG 9 HA 0.03 0.08 0.45 -0.75 4.34 4.15 2kdcA15 ARG 9 HB2 0.01 -0.01 0.14 -0.04 1.90 1.99 2kdcA15 ARG 9 HB3 -0.02 0.09 0.11 -0.04 1.80 1.94 2kdcA15 ARG 9 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 2kdcA15 ARG 9 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2kdcA15 ARG 9 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 2kdcA15 ARG 9 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 2kdcA15 ILE 10 H -0.01 0.29 -0.14 -0.55 8.25 7.84 2kdcA15 ILE 10 HA -0.03 0.08 0.41 -0.75 4.18 3.89 2kdcA15 ILE 10 HB -0.00 0.06 0.15 -0.04 1.89 2.07 2kdcA15 ILE 10 HG12 -0.14 0.15 0.11 -0.04 1.49 1.56 2kdcA15 ILE 10 HG13 -0.24 -0.02 0.00 -0.04 1.21 0.91 2kdcA15 ILE 10 HG23 -0.05 0.00 -0.03 -0.04 0.93 0.81 2kdcA15 ILE 10 HD13 -0.09 -0.01 -0.03 -0.04 0.88 0.70 2kdcA15 ILE 11 H 0.08 0.57 -0.05 -0.55 8.25 8.30 2kdcA15 ILE 11 HA 0.01 0.05 0.51 -0.75 4.18 4.00 2kdcA15 ILE 11 HB 0.31 -0.02 0.04 -0.04 1.89 2.17 2kdcA15 ILE 11 HG12 0.13 0.10 0.23 -0.04 1.49 1.91 2kdcA15 ILE 11 HG13 0.19 0.05 -0.05 -0.04 1.21 1.36 2kdcA15 ILE 11 HG23 0.13 0.05 0.03 -0.04 0.93 1.10 2kdcA15 ILE 11 HD13 0.14 -0.02 -0.06 -0.04 0.88 0.90 2kdcA15 LYS 12 H 0.11 0.53 -0.14 -0.55 8.42 8.37 2kdcA15 LYS 12 HA 0.18 0.00 0.44 -0.75 4.32 4.19 2kdcA15 LYS 12 HB2 0.08 0.00 0.15 -0.04 1.87 2.07 2kdcA15 LYS 12 HB3 0.06 0.00 0.19 -0.04 1.79 2.00 2kdcA15 LYS 12 HG2 0.06 0.02 -0.17 -0.04 1.46 1.32 2kdcA15 LYS 12 HG3 0.07 -0.04 0.07 -0.04 1.46 1.52 2kdcA15 LYS 12 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2kdcA15 LYS 12 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 2kdcA15 LYS 12 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 2kdcA15 LYS 12 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2kdcA15 ALA 13 H 0.05 0.59 -0.29 -0.55 8.40 8.20 2kdcA15 ALA 13 HA 0.03 0.01 0.42 -0.75 4.34 4.05 2kdcA15 ALA 13 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 2kdcA15 ALA 14 H 0.01 0.31 -0.45 -0.55 8.40 7.73 2kdcA15 ALA 14 HA -0.03 0.05 0.42 -0.75 4.34 4.03 2kdcA15 ALA 14 HB3 -0.18 0.05 0.17 -0.04 1.41 1.41 2kdcA15 GLY 15 H 0.11 0.42 -0.59 -0.55 8.43 7.83 2kdcA15 GLY 15 HA2 0.15 0.12 0.31 -0.51 4.01 4.07 2kdcA15 GLY 15 HA3 0.10 0.06 0.36 -0.51 4.01 4.02 2kdcA15 TYR 16 H 0.06 0.09 -0.80 -0.55 8.29 7.09 2kdcA15 TYR 16 HA 0.12 -0.02 0.24 -0.75 4.56 4.15 2kdcA15 TYR 16 HB2 0.06 0.12 -0.33 -0.04 3.06 2.87 2kdcA15 TYR 16 HB3 0.08 -0.07 0.17 -0.04 2.98 3.12 2kdcA15 TYR 16 HD2 0.07 -0.04 -0.04 -0.04 7.15 7.10 2kdcA15 TYR 16 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 2kdcA15 SER 17 H 0.13 0.33 -0.76 -0.55 8.46 7.61 2kdcA15 SER 17 HA 0.10 0.10 0.46 -0.75 4.49 4.40 2kdcA15 SER 17 HB2 0.11 -0.02 0.08 -0.04 3.95 4.08 2kdcA15 SER 17 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 2kdcA15 TRP 18 H 0.26 0.17 -0.16 -0.55 7.97 7.70 2kdcA15 TRP 18 HA 0.01 0.08 0.34 -0.75 4.62 4.30 2kdcA15 TRP 18 HB2 -0.02 0.05 0.09 -0.04 3.23 3.31 2kdcA15 TRP 18 HB3 -0.02 -0.01 -0.01 -0.04 3.23 3.15 2kdcA15 TRP 18 HD1 -0.01 0.02 0.03 -0.04 7.22 7.22 2kdcA15 TRP 18 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.16 2kdcA15 TRP 18 HE3 0.01 -0.01 -0.16 -0.04 7.59 7.38 2kdcA15 TRP 18 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.37 2kdcA15 TRP 18 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 2kdcA15 TRP 18 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.13 2kdcA15 LYS 19 H 0.24 0.20 -0.53 -0.55 8.42 7.78 2kdcA15 LYS 19 HA -0.12 0.03 0.45 -0.75 4.32 3.93 2kdcA15 LYS 19 HB2 0.27 -0.05 0.09 -0.04 1.87 2.14 2kdcA15 LYS 19 HB3 0.18 0.24 0.11 -0.04 1.79 2.27 2kdcA15 LYS 19 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.34 2kdcA15 LYS 19 HG3 0.08 -0.03 0.07 -0.04 1.46 1.54 2kdcA15 LYS 19 HD2 0.22 -0.01 0.01 -0.04 1.69 1.87 2kdcA15 LYS 19 HD3 0.13 0.05 -0.01 -0.04 1.68 1.80 2kdcA15 LYS 19 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 2kdcA15 LYS 19 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 2kdcA15 GLY 20 H 0.05 0.40 -0.14 -0.55 8.43 8.20 2kdcA15 GLY 20 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 2kdcA15 GLY 20 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 2kdcA15 LEU 21 H -0.13 0.38 -0.53 -0.55 8.37 7.54 2kdcA15 LEU 21 HA -0.04 0.04 0.41 -0.75 4.35 3.99 2kdcA15 LEU 21 HB2 -0.45 0.12 0.08 -0.04 1.64 1.35 2kdcA15 LEU 21 HB3 -0.15 -0.05 0.05 -0.04 1.64 1.44 2kdcA15 LEU 21 HG -0.15 0.14 0.11 -0.04 1.64 1.70 2kdcA15 LEU 21 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.79 2kdcA15 LEU 21 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 2kdcA15 ARG 22 H -0.22 0.40 -0.17 -0.55 8.46 7.92 2kdcA15 ARG 22 HA 0.15 0.03 0.46 -0.75 4.34 4.22 2kdcA15 ARG 22 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 2kdcA15 ARG 22 HB3 0.09 -0.04 0.07 -0.04 1.80 1.88 2kdcA15 ARG 22 HG2 -0.51 0.12 0.20 -0.04 1.67 1.45 2kdcA15 ARG 22 HG3 -0.34 -0.03 0.06 -0.04 1.67 1.33 2kdcA15 ARG 22 HD2 -0.81 0.01 -0.01 -0.04 3.22 2.37 2kdcA15 ARG 22 HD3 -0.24 -0.02 0.01 -0.04 3.22 2.94 2kdcA15 ALA 23 H -0.01 0.39 -0.15 -0.55 8.40 8.08 2kdcA15 ALA 23 HA -0.03 0.05 0.47 -0.75 4.34 4.07 2kdcA15 ALA 23 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2kdcA15 ALA 24 H 0.02 0.54 -0.19 -0.55 8.40 8.22 2kdcA15 ALA 24 HA -0.00 0.09 0.41 -0.75 4.34 4.09 2kdcA15 ALA 24 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2kdcA15 TRP 25 H 0.20 0.40 -0.39 -0.55 7.97 7.63 2kdcA15 TRP 25 HA -0.03 -0.07 0.41 -0.75 4.62 4.17 2kdcA15 TRP 25 HB2 -0.06 -0.02 0.07 -0.04 3.23 3.18 2kdcA15 TRP 25 HB3 -0.08 0.20 0.19 -0.04 3.23 3.51 2kdcA15 TRP 25 HD1 -0.01 -0.15 -0.27 -0.04 7.22 6.75 2kdcA15 TRP 25 HE1 -0.02 -0.03 -0.14 -0.04 10.20 9.97 2kdcA15 TRP 25 HE3 -0.08 0.16 0.14 -0.04 7.59 7.77 2kdcA15 TRP 25 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.32 2kdcA15 TRP 25 HZ3 -0.05 -0.01 0.01 -0.04 7.13 7.04 2kdcA15 TRP 25 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.10 2kdcA15 ILE 26 H -0.35 0.43 -0.15 -0.55 8.25 7.63 2kdcA15 ILE 26 HA -1.00 -0.02 0.42 -0.75 4.18 2.83 2kdcA15 ILE 26 HB -0.45 -0.02 0.08 -0.04 1.89 1.46 2kdcA15 ILE 26 HG12 -0.23 0.08 0.19 -0.04 1.49 1.48 2kdcA15 ILE 26 HG13 -0.21 0.13 -0.07 -0.04 1.21 1.02 2kdcA15 ILE 26 HG23 -1.18 0.01 0.06 -0.04 0.93 -0.21 2kdcA15 ILE 26 HD13 -0.17 -0.03 0.02 -0.04 0.88 0.66 2kdcA15 ASN 27 H -0.15 0.20 -0.80 -0.55 8.53 7.23 2kdcA15 ASN 27 HA -0.09 0.13 0.77 -0.75 4.76 4.81 2kdcA15 ASN 27 HB2 -0.08 -0.00 0.03 -0.04 2.88 2.79 2kdcA15 ASN 27 HB3 -0.05 0.04 0.17 -0.04 2.79 2.91 2kdcA15 ASN 27 HD21 -0.02 -0.03 0.07 -0.04 7.03 7.01 2kdcA15 ASN 27 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2kdcA15 GLU 28 H -0.08 0.11 -0.52 -0.55 8.60 7.56 2kdcA15 GLU 28 HA 0.01 0.07 0.45 -0.75 4.29 4.06 2kdcA15 GLU 28 HB2 0.01 0.27 0.11 -0.04 2.09 2.44 2kdcA15 GLU 28 HB3 0.05 -0.02 0.12 -0.04 1.99 2.10 2kdcA15 GLU 28 HG2 0.06 -0.10 -0.05 -0.04 2.34 2.21 2kdcA15 GLU 28 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 2kdcA15 ALA 29 H 0.11 0.31 0.19 -0.55 8.40 8.47 2kdcA15 ALA 29 HA 0.13 0.03 0.53 -0.75 4.34 4.28 2kdcA15 ALA 29 HB3 0.21 0.02 0.11 -0.04 1.41 1.71 2kdcA15 ALA 30 H 0.00 0.14 -0.73 -0.55 8.40 7.27 2kdcA15 ALA 30 HA -0.11 0.00 0.27 -0.75 4.34 3.74 2kdcA15 ALA 30 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 2kdcA15 PHE 31 H 0.21 0.18 -0.51 -0.55 8.34 7.66 2kdcA15 PHE 31 HA 0.04 0.15 0.67 -0.75 4.62 4.72 2kdcA15 PHE 31 HB2 0.01 0.07 0.08 -0.04 3.15 3.27 2kdcA15 PHE 31 HB3 0.03 -0.02 0.05 -0.04 3.06 3.08 2kdcA15 PHE 31 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 2kdcA15 PHE 31 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2kdcA15 PHE 31 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2kdcA15 ARG 32 H 0.24 0.10 0.06 -0.55 8.46 8.31 2kdcA15 ARG 32 HA 0.19 0.06 0.42 -0.75 4.34 4.26 2kdcA15 ARG 32 HB2 0.13 -0.01 0.20 -0.04 1.90 2.18 2kdcA15 ARG 32 HB3 0.10 0.01 0.05 -0.04 1.80 1.92 2kdcA15 ARG 32 HG2 0.07 0.05 0.04 -0.04 1.67 1.79 2kdcA15 ARG 32 HG3 0.11 0.00 0.06 -0.04 1.67 1.79 2kdcA15 ARG 32 HD2 0.05 0.05 -0.00 -0.04 3.22 3.28 2kdcA15 ARG 32 HD3 0.21 -0.09 -0.06 -0.04 3.22 3.23 2kdcA15 GLN 33 H 0.20 0.86 -0.34 -0.55 8.47 8.65 2kdcA15 GLN 33 HA 0.08 -0.00 0.40 -0.75 4.36 4.08 2kdcA15 GLN 33 HB2 0.52 0.07 -0.09 -0.04 2.15 2.60 2kdcA15 GLN 33 HB3 0.39 0.09 0.01 -0.04 2.02 2.48 2kdcA15 GLN 33 HG2 0.14 0.04 -0.09 -0.04 2.40 2.45 2kdcA15 GLN 33 HG3 0.03 -0.07 -0.21 -0.04 2.39 2.09 2kdcA15 GLN 33 HE21 -0.96 0.02 -0.09 -0.04 6.97 5.89 2kdcA15 GLN 33 HE22 -0.39 0.01 -0.05 -0.04 7.69 7.22 2kdcA15 GLU 34 H 0.08 0.35 -0.16 -0.55 8.60 8.33 2kdcA15 GLU 34 HA 0.02 -0.02 0.32 -0.75 4.29 3.86 2kdcA15 GLU 34 HB2 -0.12 0.19 0.10 -0.04 2.09 2.23 2kdcA15 GLU 34 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 2kdcA15 GLU 34 HG2 -0.03 0.15 0.21 -0.04 2.34 2.62 2kdcA15 GLU 34 HG3 -0.23 -0.01 0.13 -0.04 2.34 2.18 2kdcA15 GLY 35 H 0.06 0.16 -1.15 -0.55 8.43 6.95 2kdcA15 GLY 35 HA2 0.03 0.07 0.66 -0.51 4.01 4.27 2kdcA15 GLY 35 HA3 0.06 0.03 0.26 -0.51 4.01 3.85 2kdcA15 VAL 36 H 0.04 0.67 0.30 -0.55 8.24 8.71 2kdcA15 VAL 36 HA 0.01 0.02 0.41 -0.75 4.13 3.81 2kdcA15 VAL 36 HB -0.00 0.01 0.18 -0.04 2.12 2.27 2kdcA15 VAL 36 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 2kdcA15 VAL 36 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 2kdcA15 ALA 37 H 0.00 0.68 -0.31 -0.55 8.40 8.23 2kdcA15 ALA 37 HA -0.03 0.05 0.43 -0.75 4.34 4.03 2kdcA15 ALA 37 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2kdcA15 VAL 38 H 0.00 0.33 -0.02 -0.55 8.24 8.00 2kdcA15 VAL 38 HA 0.00 -0.06 0.34 -0.75 4.13 3.66 2kdcA15 VAL 38 HB 0.00 0.02 0.18 -0.04 2.12 2.28 2kdcA15 VAL 38 HG13 0.01 0.05 0.08 -0.04 0.97 1.07 2kdcA15 VAL 38 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2kdcA15 LEU 39 H 0.00 0.10 -1.50 -0.55 8.37 6.43 2kdcA15 LEU 39 HA 0.01 0.07 0.70 -0.75 4.35 4.37 2kdcA15 LEU 39 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 2kdcA15 LEU 39 HB3 0.00 0.16 0.12 -0.04 1.64 1.88 2kdcA15 LEU 39 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 2kdcA15 LEU 39 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2kdcA15 LEU 39 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2kdcA15 LEU 40 H -0.01 0.55 0.33 -0.55 8.37 8.70 2kdcA15 LEU 40 HA -0.01 0.04 0.52 -0.75 4.35 4.15 2kdcA15 LEU 40 HB2 -0.03 -0.01 0.24 -0.04 1.64 1.79 2kdcA15 LEU 40 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 2kdcA15 LEU 40 HG -0.02 0.20 0.16 -0.04 1.64 1.94 2kdcA15 LEU 40 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.77 2kdcA15 LEU 40 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 2kdcA15 ALA 41 H -0.01 0.84 -0.08 -0.55 8.40 8.61 2kdcA15 ALA 41 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2kdcA15 ALA 41 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.30 2kdcA15 VAL 42 H 0.01 0.29 -0.17 -0.55 8.24 7.82 2kdcA15 VAL 42 HA 0.02 -0.03 0.31 -0.75 4.13 3.68 2kdcA15 VAL 42 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 2kdcA15 VAL 42 HG13 0.01 -0.05 0.14 -0.04 0.97 1.02 2kdcA15 VAL 42 HG23 0.01 -0.03 0.08 -0.04 0.95 0.97 2kdcA15 VAL 43 H 0.02 0.36 -0.61 -0.55 8.24 7.46 2kdcA15 VAL 43 HA 0.05 0.00 0.35 -0.75 4.13 3.78 2kdcA15 VAL 43 HB 0.00 0.16 0.11 -0.04 2.12 2.34 2kdcA15 VAL 43 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2kdcA15 VAL 43 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 2kdcA15 ILE 44 H 0.03 0.40 -0.24 -0.55 8.25 7.89 2kdcA15 ILE 44 HA 0.09 0.05 0.52 -0.75 4.18 4.08 2kdcA15 ILE 44 HB 0.04 0.04 0.17 -0.04 1.89 2.10 2kdcA15 ILE 44 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 2kdcA15 ILE 44 HG13 -0.00 0.17 0.14 -0.04 1.21 1.48 2kdcA15 ILE 44 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 2kdcA15 ILE 44 HD13 -0.00 -0.04 0.02 -0.04 0.88 0.82 2kdcA15 ALA 45 H 0.05 0.63 -0.01 -0.55 8.40 8.52 2kdcA15 ALA 45 HA 0.06 0.08 0.24 -0.75 4.34 3.98 2kdcA15 ALA 45 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 2kdcA15 CYS 46 H 0.08 0.75 -0.35 -0.55 8.50 8.42 2kdcA15 CYS 46 HA 0.04 -0.04 0.36 -0.75 4.58 4.19 2kdcA15 CYS 46 HB2 0.06 -0.03 0.06 -0.04 2.97 3.02 2kdcA15 CYS 46 HB3 0.12 0.16 0.11 -0.04 2.97 3.32 2kdcA15 TRP 47 H 0.28 0.37 -0.22 -0.55 7.97 7.85 2kdcA15 TRP 47 HA 0.00 -0.05 0.34 -0.75 4.62 4.15 2kdcA15 TRP 47 HB2 -0.00 0.02 0.20 -0.04 3.23 3.40 2kdcA15 TRP 47 HB3 0.00 0.16 0.08 -0.04 3.23 3.44 2kdcA15 TRP 47 HD1 0.00 0.00 -0.05 -0.04 7.22 7.13 2kdcA15 TRP 47 HE1 0.00 -0.04 0.02 -0.04 10.20 10.14 2kdcA15 TRP 47 HE3 0.00 0.02 0.04 -0.04 7.59 7.62 2kdcA15 TRP 47 HZ2 0.00 -0.03 0.03 -0.04 7.44 7.40 2kdcA15 TRP 47 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 2kdcA15 TRP 47 HH2 0.00 -0.03 0.02 -0.04 7.19 7.14 2kdcA15 LEU 48 H 0.10 0.23 -1.37 -0.55 8.37 6.78 2kdcA15 LEU 48 HA -0.09 -0.03 0.37 -0.75 4.35 3.85 2kdcA15 LEU 48 HB2 0.04 -0.03 -0.46 -0.04 1.64 1.15 2kdcA15 LEU 48 HB3 0.02 -0.10 0.05 -0.04 1.64 1.56 2kdcA15 LEU 48 HG -0.26 0.20 0.29 -0.04 1.64 1.83 2kdcA15 LEU 48 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.81 2kdcA15 LEU 48 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.72 2kdcA15 ASP 49 H -0.01 0.13 0.11 -0.55 8.40 8.08 2kdcA15 ASP 49 HA 0.03 0.03 0.59 -0.75 4.63 4.53 2kdcA15 ASP 49 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 2kdcA15 ASP 49 HB3 0.01 0.05 0.10 -0.04 2.70 2.81 2kdcA15 VAL 50 H 0.03 0.36 0.14 -0.55 8.24 8.22 2kdcA15 VAL 50 HA 0.04 0.10 0.65 -0.75 4.13 4.17 2kdcA15 VAL 50 HB 0.02 0.04 0.02 -0.04 2.12 2.16 2kdcA15 VAL 50 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2kdcA15 VAL 50 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 2kdcA15 ASP 51 H 0.04 0.30 0.08 -0.55 8.40 8.27 2kdcA15 ASP 51 HA 0.03 0.13 0.78 -0.75 4.63 4.82 2kdcA15 ASP 51 HB2 0.03 0.04 -0.07 -0.04 2.71 2.66 2kdcA15 ASP 51 HB3 0.02 -0.16 -0.01 -0.04 2.70 2.52 2kdcA15 ALA 52 H 0.03 0.10 0.11 -0.55 8.40 8.09 2kdcA15 ALA 52 HA 0.03 0.22 0.56 -0.75 4.34 4.41 2kdcA15 ALA 52 HB3 0.02 -0.03 0.17 -0.04 1.41 1.53 2kdcA15 ILE 53 H 0.02 -0.05 0.19 -0.55 8.25 7.85 2kdcA15 ILE 53 HA 0.02 0.14 0.45 -0.75 4.18 4.03 2kdcA15 ILE 53 HB 0.02 0.34 -0.12 -0.04 1.89 2.08 2kdcA15 ILE 53 HG12 0.01 -0.15 -0.12 -0.04 1.49 1.20 2kdcA15 ILE 53 HG13 0.01 0.01 0.10 -0.04 1.21 1.29 2kdcA15 ILE 53 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2kdcA15 ILE 53 HD13 0.02 0.05 -0.02 -0.04 0.88 0.88 2kdcA15 THR 54 H 0.02 0.14 0.20 -0.55 8.28 8.09 2kdcA15 THR 54 HA 0.01 0.10 0.36 -0.75 4.39 4.12 2kdcA15 THR 54 HB 0.02 -0.01 0.08 -0.04 4.32 4.36 2kdcA15 THR 54 HG23 0.01 0.04 0.03 -0.04 1.22 1.25 2kdcA15 ARG 55 H 0.02 -0.15 -0.88 -0.55 8.46 6.89 2kdcA15 ARG 55 HA 0.01 0.15 0.56 -0.75 4.34 4.31 2kdcA15 ARG 55 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 2kdcA15 ARG 55 HB3 0.02 -0.07 0.00 -0.04 1.80 1.70 2kdcA15 ARG 55 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 2kdcA15 ARG 55 HG3 0.01 0.05 -0.06 -0.04 1.67 1.63 2kdcA15 ARG 55 HD2 0.01 0.03 -0.12 -0.04 3.22 3.09 2kdcA15 ARG 55 HD3 0.01 0.01 -0.42 -0.04 3.22 2.78 2kdcA15 VAL 56 H 0.01 0.07 0.07 -0.55 8.24 7.84 2kdcA15 VAL 56 HA 0.01 0.08 0.49 -0.75 4.13 3.95 2kdcA15 VAL 56 HB 0.01 0.02 0.16 -0.04 2.12 2.27 2kdcA15 VAL 56 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2kdcA15 VAL 56 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2kdcA15 LEU 57 H 0.01 0.76 -0.10 -0.55 8.37 8.49 2kdcA15 LEU 57 HA 0.01 0.03 0.32 -0.75 4.35 3.95 2kdcA15 LEU 57 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.44 2kdcA15 LEU 57 HB3 0.01 0.09 -0.04 -0.04 1.64 1.65 2kdcA15 LEU 57 HG 0.01 0.02 -0.01 -0.04 1.64 1.61 2kdcA15 LEU 57 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2kdcA15 LEU 57 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 2kdcA15 LEU 58 H 0.01 0.30 -0.41 -0.55 8.37 7.73 2kdcA15 LEU 58 HA 0.01 -0.00 0.34 -0.75 4.35 3.95 2kdcA15 LEU 58 HB2 0.01 0.24 0.14 -0.04 1.64 1.98 2kdcA15 LEU 58 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 2kdcA15 LEU 58 HG 0.02 0.01 0.07 -0.04 1.64 1.69 2kdcA15 LEU 58 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2kdcA15 LEU 58 HD23 0.01 0.05 0.07 -0.04 0.89 0.99 2kdcA15 ILE 59 H 0.01 0.27 -0.35 -0.55 8.25 7.63 2kdcA15 ILE 59 HA 0.01 0.02 0.48 -0.75 4.18 3.93 2kdcA15 ILE 59 HB 0.00 0.09 0.18 -0.04 1.89 2.12 2kdcA15 ILE 59 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 2kdcA15 ILE 59 HG13 0.01 0.09 0.11 -0.04 1.21 1.38 2kdcA15 ILE 59 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2kdcA15 ILE 59 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2kdcA15 SER 60 H 0.01 0.76 0.08 -0.55 8.46 8.76 2kdcA15 SER 60 HA 0.00 0.01 0.36 -0.75 4.49 4.11 2kdcA15 SER 60 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 2kdcA15 SER 60 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2kdcA15 SER 61 H 0.01 0.80 -0.04 -0.55 8.46 8.67 2kdcA15 SER 61 HA 0.00 0.04 0.46 -0.75 4.49 4.25 2kdcA15 SER 61 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2kdcA15 SER 61 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2kdcA15 VAL 62 H 0.01 0.53 0.00 -0.55 8.24 8.23 2kdcA15 VAL 62 HA 0.00 -0.06 0.41 -0.75 4.13 3.74 2kdcA15 VAL 62 HB 0.01 0.14 0.25 -0.04 2.12 2.48 2kdcA15 VAL 62 HG13 0.00 -0.04 -0.01 -0.04 0.97 0.89 2kdcA15 VAL 62 HG23 0.01 -0.06 0.13 -0.04 0.95 0.99 2kdcA15 MET 63 H 0.00 0.58 -0.65 -0.55 8.47 7.85 2kdcA15 MET 63 HA -0.01 -0.08 0.41 -0.75 4.52 4.09 2kdcA15 MET 63 HB2 -0.00 0.11 0.11 -0.04 2.15 2.33 2kdcA15 MET 63 HB3 -0.00 0.21 0.13 -0.04 2.03 2.33 2kdcA15 MET 63 HG2 -0.00 -0.06 0.03 -0.04 2.63 2.55 2kdcA15 MET 63 HG3 -0.00 -0.06 0.06 -0.04 2.56 2.51 2kdcA15 MET 63 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2kdcA15 LEU 64 H 0.00 0.73 -0.17 -0.55 8.37 8.38 2kdcA15 LEU 64 HA 0.00 0.04 0.52 -0.75 4.35 4.15 2kdcA15 LEU 64 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 2kdcA15 LEU 64 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 2kdcA15 LEU 64 HG 0.00 0.25 0.30 -0.04 1.64 2.15 2kdcA15 LEU 64 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 2kdcA15 LEU 64 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 2kdcA15 VAL 65 H -0.00 0.29 -0.03 -0.55 8.24 7.96 2kdcA15 VAL 65 HA -0.00 0.07 0.46 -0.75 4.13 3.90 2kdcA15 VAL 65 HB -0.00 0.07 0.14 -0.04 2.12 2.29 2kdcA15 VAL 65 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 2kdcA15 VAL 65 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2kdcA15 MET 66 H -0.01 0.80 -0.08 -0.55 8.47 8.64 2kdcA15 MET 66 HA -0.01 -0.03 0.53 -0.75 4.52 4.25 2kdcA15 MET 66 HB2 -0.01 0.17 0.17 -0.04 2.15 2.44 2kdcA15 MET 66 HB3 -0.02 -0.11 0.06 -0.04 2.03 1.91 2kdcA15 MET 66 HG2 -0.03 -0.07 0.07 -0.04 2.63 2.56 2kdcA15 MET 66 HG3 -0.01 0.11 0.05 -0.04 2.56 2.67 2kdcA15 MET 66 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2kdcA15 ILE 67 H -0.00 0.48 -0.35 -0.55 8.25 7.83 2kdcA15 ILE 67 HA -0.00 -0.07 0.41 -0.75 4.18 3.76 2kdcA15 ILE 67 HB -0.00 0.20 0.30 -0.04 1.89 2.35 2kdcA15 ILE 67 HG12 0.00 -0.00 0.05 -0.04 1.49 1.49 2kdcA15 ILE 67 HG13 0.00 -0.07 0.11 -0.04 1.21 1.21 2kdcA15 ILE 67 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.82 2kdcA15 ILE 67 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 2kdcA15 VAL 68 H -0.00 0.33 -0.42 -0.55 8.24 7.60 2kdcA15 VAL 68 HA 0.00 0.10 0.65 -0.75 4.13 4.13 2kdcA15 VAL 68 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 2kdcA15 VAL 68 HG13 -0.00 0.02 0.06 -0.04 0.97 1.01 2kdcA15 VAL 68 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 2kdcA15 GLU 69 H -0.01 0.16 -0.17 -0.55 8.60 8.04 2kdcA15 GLU 69 HA -0.01 0.17 0.72 -0.75 4.29 4.42 2kdcA15 GLU 69 HB2 -0.01 0.13 0.11 -0.04 2.09 2.27 2kdcA15 GLU 69 HB3 -0.02 -0.12 0.18 -0.04 1.99 1.99 2kdcA15 GLU 69 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2kdcA15 GLU 69 HG3 -0.02 0.03 0.02 -0.04 2.34 2.34 2kdcA15 ILE 70 H -0.02 0.34 0.29 -0.55 8.25 8.32 2kdcA15 ILE 70 HA -0.01 0.08 0.48 -0.75 4.18 3.97 2kdcA15 ILE 70 HB -0.03 0.04 0.12 -0.04 1.89 1.99 2kdcA15 ILE 70 HG12 -0.10 0.02 0.06 -0.04 1.49 1.42 2kdcA15 ILE 70 HG13 -0.05 -0.03 0.11 -0.04 1.21 1.21 2kdcA15 ILE 70 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 2kdcA15 ILE 70 HD13 -0.09 0.01 0.03 -0.04 0.88 0.79 2kdcA15 LEU 71 H 0.00 0.36 -0.01 -0.55 8.37 8.17 2kdcA15 LEU 71 HA 0.02 -0.04 0.42 -0.75 4.35 3.99 2kdcA15 LEU 71 HB2 0.01 0.02 0.26 -0.04 1.64 1.89 2kdcA15 LEU 71 HB3 0.01 0.17 0.10 -0.04 1.64 1.88 2kdcA15 LEU 71 HG 0.02 -0.10 0.09 -0.04 1.64 1.61 2kdcA15 LEU 71 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 2kdcA15 LEU 71 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2kdcA15 ASN 72 H 0.01 0.21 -0.76 -0.55 8.53 7.44 2kdcA15 ASN 72 HA 0.01 -0.01 0.33 -0.75 4.76 4.34 2kdcA15 ASN 72 HB2 0.00 0.03 0.13 -0.04 2.88 3.00 2kdcA15 ASN 72 HB3 0.01 0.20 0.05 -0.04 2.79 3.00 2kdcA15 ASN 72 HD21 0.01 0.06 -0.09 -0.04 7.03 6.97 2kdcA15 ASN 72 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2kdcA15 SER 73 H 0.03 0.49 -0.89 -0.55 8.46 7.54 2kdcA15 SER 73 HA 0.04 0.10 0.68 -0.75 4.49 4.55 2kdcA15 SER 73 HB2 0.04 0.14 0.24 -0.04 3.95 4.33 2kdcA15 SER 73 HB3 0.11 -0.08 0.18 -0.04 3.93 4.10 2kdcA15 ALA 74 H 0.07 0.48 0.16 -0.55 8.40 8.56 2kdcA15 ALA 74 HA 0.08 0.03 0.46 -0.75 4.34 4.15 2kdcA15 ALA 74 HB3 0.07 0.02 0.12 -0.04 1.41 1.57 2kdcA15 ILE 75 H 0.03 0.74 0.06 -0.55 8.25 8.52 2kdcA15 ILE 75 HA 0.02 -0.00 0.33 -0.75 4.18 3.77 2kdcA15 ILE 75 HB 0.02 0.16 0.08 -0.04 1.89 2.10 2kdcA15 ILE 75 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 2kdcA15 ILE 75 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 2kdcA15 ILE 75 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2kdcA15 ILE 75 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 2kdcA15 GLU 76 H 0.02 0.20 -0.80 -0.55 8.60 7.47 2kdcA15 GLU 76 HA 0.01 0.08 0.57 -0.75 4.29 4.19 2kdcA15 GLU 76 HB2 0.02 0.16 0.16 -0.04 2.09 2.38 2kdcA15 GLU 76 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2kdcA15 GLU 76 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 2kdcA15 GLU 76 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2kdcA15 ALA 77 H 0.03 0.38 -0.11 -0.55 8.40 8.15 2kdcA15 ALA 77 HA 0.00 -0.07 0.42 -0.75 4.34 3.93 2kdcA15 ALA 77 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2kdcA15 VAL 78 H 0.01 0.51 -0.09 -0.55 8.24 8.12 2kdcA15 VAL 78 HA -0.00 0.03 0.23 -0.75 4.13 3.64 2kdcA15 VAL 78 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 2kdcA15 VAL 78 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 2kdcA15 VAL 78 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 2kdcA15 VAL 79 H 0.00 0.08 -0.81 -0.55 8.24 6.97 2kdcA15 VAL 79 HA 0.00 0.04 0.51 -0.75 4.13 3.93 2kdcA15 VAL 79 HB 0.00 0.09 0.13 -0.04 2.12 2.30 2kdcA15 VAL 79 HG13 0.00 -0.03 0.01 -0.04 0.97 0.91 2kdcA15 VAL 79 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2kdcA15 ASP 80 H -0.00 0.25 -0.27 -0.55 8.40 7.83 2kdcA15 ASP 80 HA -0.00 0.03 0.55 -0.75 4.63 4.45 2kdcA15 ASP 80 HB2 -0.01 -0.11 0.31 -0.04 2.71 2.86 2kdcA15 ASP 80 HB3 -0.01 -0.09 0.14 -0.04 2.70 2.70 2kdcA15 ARG 81 H -0.01 -0.04 0.12 -0.55 8.46 7.98 2kdcA15 ARG 81 HA -0.00 0.23 0.84 -0.75 4.34 4.65 2kdcA15 ARG 81 HB2 -0.02 -0.16 0.15 -0.04 1.90 1.84 2kdcA15 ARG 81 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 2kdcA15 ARG 81 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.66 2kdcA15 ARG 81 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2kdcA15 ARG 81 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 2kdcA15 ARG 81 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2kdcA15 ILE 82 H -0.02 -0.04 -0.02 -0.55 8.25 7.62 2kdcA15 ILE 82 HA -0.01 0.07 0.17 -0.75 4.18 3.66 2kdcA15 ILE 82 HB 0.00 0.28 0.36 -0.04 1.89 2.49 2kdcA15 ILE 82 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2kdcA15 ILE 82 HG13 0.01 0.30 -0.33 -0.04 1.21 1.15 2kdcA15 ILE 82 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 2kdcA15 ILE 82 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.70 2kdcA15 GLY 83 H -0.01 0.11 0.02 -0.55 8.43 8.01 2kdcA15 GLY 83 HA2 -0.06 0.03 0.31 -0.51 4.01 3.77 2kdcA15 GLY 83 HA3 -0.14 -0.05 0.41 -0.51 4.01 3.72 2kdcA15 SER 84 H -0.22 0.00 0.14 -0.55 8.46 7.83 2kdcA15 SER 84 HA -0.03 -0.04 0.32 -0.75 4.49 3.98 2kdcA15 SER 84 HB2 0.03 -0.14 0.13 -0.04 3.95 3.93 2kdcA15 SER 84 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 2kdcA15 GLU 85 H 0.05 0.07 0.11 -0.55 8.60 8.29 2kdcA15 GLU 85 HA 0.16 -0.04 0.39 -0.75 4.29 4.05 2kdcA15 GLU 85 HB2 0.06 0.04 0.16 -0.04 2.09 2.31 2kdcA15 GLU 85 HB3 0.15 -0.10 0.06 -0.04 1.99 2.06 2kdcA15 GLU 85 HG2 0.09 0.02 0.07 -0.04 2.34 2.48 2kdcA15 GLU 85 HG3 0.06 0.00 0.12 -0.04 2.34 2.48 2kdcA15 TYR 86 H 0.18 0.07 0.21 -0.55 8.29 8.21 2kdcA15 TYR 86 HA -0.03 0.23 0.51 -0.75 4.56 4.52 2kdcA15 TYR 86 HB2 -0.07 0.07 0.07 -0.04 3.06 3.09 2kdcA15 TYR 86 HB3 -0.16 -0.08 0.04 -0.04 2.98 2.74 2kdcA15 TYR 86 HD2 -0.11 -0.00 -0.11 -0.04 7.15 6.88 2kdcA15 TYR 86 HE2 -0.05 -0.00 0.00 -0.04 6.85 6.76 2kdcA15 HIS 87 H 0.21 -0.08 -0.18 -0.55 8.41 7.81 2kdcA15 HIS 87 HA 0.05 0.10 0.34 -0.75 4.63 4.37 2kdcA15 HIS 87 HB2 0.01 -0.15 0.05 -0.04 3.26 3.14 2kdcA15 HIS 87 HB3 0.01 0.03 -0.08 -0.04 3.20 3.13 2kdcA15 HIS 87 HD2 0.06 -0.12 0.07 -0.04 6.97 6.93 2kdcA15 HIS 87 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 2kdcA15 GLU 88 H 0.09 -0.02 -0.20 -0.55 8.60 7.93 2kdcA15 GLU 88 HA -0.01 -0.13 0.29 -0.75 4.29 3.69 2kdcA15 GLU 88 HB2 -0.11 0.09 -0.21 -0.04 2.09 1.82 2kdcA15 GLU 88 HB3 -0.14 0.22 -0.03 -0.04 1.99 2.01 2kdcA15 GLU 88 HG2 -0.05 -0.04 -0.21 -0.04 2.34 2.01 2kdcA15 GLU 88 HG3 -0.04 -0.08 -0.06 -0.04 2.34 2.12 2kdcA15 LEU 89 H 0.00 -0.04 0.04 -0.55 8.37 7.82 2kdcA15 LEU 89 HA -0.01 0.13 0.45 -0.75 4.35 4.17 2kdcA15 LEU 89 HB2 0.01 -0.02 0.00 -0.04 1.64 1.59 2kdcA15 LEU 89 HB3 0.01 0.39 0.03 -0.04 1.64 2.03 2kdcA15 LEU 89 HG 0.03 -0.29 -0.25 -0.04 1.64 1.09 2kdcA15 LEU 89 HD13 0.01 0.02 -0.20 -0.04 0.93 0.72 2kdcA15 LEU 89 HD23 0.09 0.06 -0.23 -0.04 0.89 0.76 2kdcA15 SER 90 H 0.01 0.08 0.08 -0.55 8.46 8.07 2kdcA15 SER 90 HA -0.00 0.15 0.44 -0.75 4.49 4.33 2kdcA15 SER 90 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2kdcA15 SER 90 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2kdcA15 GLY 91 H -0.00 0.24 -1.16 -0.55 8.43 6.96 2kdcA15 GLY 91 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2kdcA15 GLY 91 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 2kdcA15 ARG 92 H -0.00 0.18 0.17 -0.55 8.46 8.25 2kdcA15 ARG 92 HA -0.00 0.16 0.59 -0.75 4.34 4.34 2kdcA15 ARG 92 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 2kdcA15 ARG 92 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 2kdcA15 ARG 92 HG2 0.00 -0.02 0.04 -0.04 1.67 1.64 2kdcA15 ARG 92 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 2kdcA15 ARG 92 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 2kdcA15 ARG 92 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 2kdcA15 ALA 93 H -0.00 0.04 0.04 -0.55 8.40 7.93 2kdcA15 ALA 93 HA -0.00 0.13 0.43 -0.75 4.34 4.14 2kdcA15 ALA 93 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2kdcA15 LYS 94 H -0.00 0.19 -0.14 -0.55 8.42 7.91 2kdcA15 LYS 94 HA -0.00 0.03 0.45 -0.75 4.32 4.04 2kdcA15 LYS 94 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 2kdcA15 LYS 94 HB3 -0.00 0.27 0.07 -0.04 1.79 2.09 2kdcA15 LYS 94 HG2 -0.01 -0.14 0.02 -0.04 1.46 1.30 2kdcA15 LYS 94 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 2kdcA15 LYS 94 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2kdcA15 LYS 94 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2kdcA15 LYS 94 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kdcA15 LYS 94 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2kdcA15 ASP 95 H -0.00 0.19 -0.58 -0.55 8.40 7.46 2kdcA15 ASP 95 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 2kdcA15 ASP 95 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 2kdcA15 ASP 95 HB3 0.00 0.15 0.09 -0.04 2.70 2.91 2kdcA15 MET 96 H -0.00 0.33 -0.40 -0.55 8.47 7.86 2kdcA15 MET 96 HA -0.00 0.07 0.52 -0.75 4.52 4.35 2kdcA15 MET 96 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 2kdcA15 MET 96 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.04 2kdcA15 MET 96 HG2 0.00 0.15 0.12 -0.04 2.63 2.85 2kdcA15 MET 96 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 2kdcA15 MET 96 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2kdcA15 GLY 97 H -0.00 0.24 -0.02 -0.55 8.43 8.10 2kdcA15 GLY 97 HA2 -0.01 0.02 0.45 -0.51 4.01 3.96 2kdcA15 GLY 97 HA3 -0.00 0.06 0.34 -0.51 4.01 3.89 2kdcA15 SER 98 H -0.01 1.12 -0.05 -0.55 8.46 8.97 2kdcA15 SER 98 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 2kdcA15 SER 98 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.85 2kdcA15 SER 98 HB3 -0.01 0.19 0.04 -0.04 3.93 4.11 2kdcA15 ALA 99 H -0.01 0.31 -0.64 -0.55 8.40 7.52 2kdcA15 ALA 99 HA -0.01 0.09 0.67 -0.75 4.34 4.33 2kdcA15 ALA 99 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 2kdcA15 ALA 100 H -0.01 0.45 0.14 -0.55 8.40 8.43 2kdcA15 ALA 100 HA -0.03 -0.00 0.41 -0.75 4.34 3.97 2kdcA15 ALA 100 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2kdcA15 VAL 101 H -0.02 0.71 -0.38 -0.55 8.24 8.00 2kdcA15 VAL 101 HA -0.02 0.04 0.42 -0.75 4.13 3.82 2kdcA15 VAL 101 HB -0.01 0.11 0.08 -0.04 2.12 2.25 2kdcA15 VAL 101 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 2kdcA15 VAL 101 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 2kdcA15 LEU 102 H -0.02 0.32 -0.03 -0.55 8.37 8.10 2kdcA15 LEU 102 HA -0.02 0.05 0.39 -0.75 4.35 4.02 2kdcA15 LEU 102 HB2 -0.02 0.05 0.14 -0.04 1.64 1.77 2kdcA15 LEU 102 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.65 2kdcA15 LEU 102 HG -0.02 0.10 0.19 -0.04 1.64 1.88 2kdcA15 LEU 102 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.95 2kdcA15 LEU 102 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 2kdcA15 ILE 103 H -0.03 0.41 -0.27 -0.55 8.25 7.81 2kdcA15 ILE 103 HA -0.05 0.03 0.48 -0.75 4.18 3.89 2kdcA15 ILE 103 HB -0.05 0.08 0.04 -0.04 1.89 1.92 2kdcA15 ILE 103 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.40 2kdcA15 ILE 103 HG13 -0.03 0.14 0.13 -0.04 1.21 1.41 2kdcA15 ILE 103 HG23 -0.07 -0.10 0.07 -0.04 0.93 0.79 2kdcA15 ILE 103 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.70 2kdcA15 ALA 104 H -0.04 0.31 -0.57 -0.55 8.40 7.55 2kdcA15 ALA 104 HA -0.07 -0.11 0.40 -0.75 4.34 3.80 2kdcA15 ALA 104 HB3 -0.03 -0.01 0.20 -0.04 1.41 1.53 2kdcA15 ILE 105 H -0.05 0.33 -0.32 -0.55 8.25 7.66 2kdcA15 ILE 105 HA -0.07 0.04 0.42 -0.75 4.18 3.82 2kdcA15 ILE 105 HB -0.04 0.08 0.09 -0.04 1.89 1.97 2kdcA15 ILE 105 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 2kdcA15 ILE 105 HG13 -0.03 0.02 0.05 -0.04 1.21 1.22 2kdcA15 ILE 105 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2kdcA15 ILE 105 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 2kdcA15 ILE 106 H -0.08 0.16 -0.17 -0.55 8.25 7.61 2kdcA15 ILE 106 HA -0.11 0.05 0.59 -0.75 4.18 3.96 2kdcA15 ILE 106 HB -0.09 -0.07 0.22 -0.04 1.89 1.92 2kdcA15 ILE 106 HG12 -0.05 -0.00 0.02 -0.04 1.49 1.42 2kdcA15 ILE 106 HG13 -0.05 0.12 0.18 -0.04 1.21 1.41 2kdcA15 ILE 106 HG23 -0.08 -0.01 0.00 -0.04 0.93 0.80 2kdcA15 ILE 106 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 2kdcA15 VAL 107 H -0.13 0.61 0.13 -0.55 8.24 8.30 2kdcA15 VAL 107 HA -0.21 -0.01 0.34 -0.75 4.13 3.50 2kdcA15 VAL 107 HB -0.12 -0.02 0.05 -0.04 2.12 2.00 2kdcA15 VAL 107 HG13 -0.13 0.10 -0.04 -0.04 0.97 0.87 2kdcA15 VAL 107 HG23 -0.16 0.00 -0.11 -0.04 0.95 0.64 2kdcA15 ALA 108 H -0.27 0.26 -0.00 -0.55 8.40 7.85 2kdcA15 ALA 108 HA -0.84 -0.04 0.33 -0.75 4.34 3.03 2kdcA15 ALA 108 HB3 -0.31 0.03 0.10 -0.04 1.41 1.18 2kdcA15 VAL 109 H -0.45 0.18 -1.12 -0.55 8.24 6.30 2kdcA15 VAL 109 HA -0.44 0.05 0.69 -0.75 4.13 3.68 2kdcA15 VAL 109 HB -0.20 0.16 0.37 -0.04 2.12 2.41 2kdcA15 VAL 109 HG13 -0.08 -0.04 -0.00 -0.04 0.97 0.80 2kdcA15 VAL 109 HG23 -0.12 -0.05 0.07 -0.04 0.95 0.82 2kdcA15 ILE 110 H -0.25 0.58 0.32 -0.55 8.25 8.36 2kdcA15 ILE 110 HA -0.23 -0.04 0.44 -0.75 4.18 3.59 2kdcA15 ILE 110 HB -0.21 -0.06 0.13 -0.04 1.89 1.71 2kdcA15 ILE 110 HG12 -0.16 -0.07 -0.13 -0.04 1.49 1.09 2kdcA15 ILE 110 HG13 -0.25 0.16 0.12 -0.04 1.21 1.20 2kdcA15 ILE 110 HG23 -0.13 0.04 0.14 -0.04 0.93 0.94 2kdcA15 ILE 110 HD13 -0.17 -0.03 -0.21 -0.04 0.88 0.43 2kdcA15 THR 111 H -0.46 0.86 -0.50 -0.55 8.28 7.63 2kdcA15 THR 111 HA -0.23 -0.04 0.37 -0.75 4.39 3.73 2kdcA15 THR 111 HB -0.96 0.09 -0.09 -0.04 4.32 3.32 2kdcA15 THR 111 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.93 2kdcA15 TRP 112 H -0.69 0.46 -0.08 -0.55 7.97 7.12 2kdcA15 TRP 112 HA -0.10 0.04 0.51 -0.75 4.62 4.32 2kdcA15 TRP 112 HB2 -0.07 0.08 0.09 -0.04 3.23 3.28 2kdcA15 TRP 112 HB3 -0.07 -0.04 0.10 -0.04 3.23 3.17 2kdcA15 TRP 112 HD1 -0.05 -0.03 -0.12 -0.04 7.22 6.97 2kdcA15 TRP 112 HE1 -0.03 -0.07 0.00 -0.04 10.20 10.06 2kdcA15 TRP 112 HE3 -0.04 -0.09 0.12 -0.04 7.59 7.54 2kdcA15 TRP 112 HZ2 -0.02 -0.10 0.06 -0.04 7.44 7.34 2kdcA15 TRP 112 HZ3 -0.02 -0.09 -0.00 -0.04 7.13 6.98 2kdcA15 TRP 112 HH2 -0.02 -0.08 0.01 -0.04 7.19 7.06 2kdcA15 CYS 113 H -0.13 0.40 -0.23 -0.55 8.50 8.00 2kdcA15 CYS 113 HA -0.09 0.06 0.43 -0.75 4.58 4.23 2kdcA15 CYS 113 HB2 -0.37 -0.01 0.17 -0.04 2.97 2.72 2kdcA15 CYS 113 HB3 -0.17 -0.01 0.04 -0.04 2.97 2.79 2kdcA15 ILE 114 H -0.51 0.59 0.06 -0.55 8.25 7.85 2kdcA15 ILE 114 HA -1.64 0.04 0.47 -0.75 4.18 2.29 2kdcA15 ILE 114 HB -0.32 0.08 0.12 -0.04 1.89 1.73 2kdcA15 ILE 114 HG12 -0.50 0.21 0.20 -0.04 1.49 1.36 2kdcA15 ILE 114 HG13 -0.34 -0.04 0.06 -0.04 1.21 0.85 2kdcA15 ILE 114 HG23 -0.20 -0.01 -0.02 -0.04 0.93 0.65 2kdcA15 ILE 114 HD13 -1.30 -0.02 0.01 -0.04 0.88 -0.47 2kdcA15 LEU 115 H -0.20 0.43 -0.19 -0.55 8.37 7.86 2kdcA15 LEU 115 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2kdcA15 LEU 115 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 2kdcA15 LEU 115 HB3 0.03 -0.03 0.00 -0.04 1.64 1.60 2kdcA15 LEU 115 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 2kdcA15 LEU 115 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2kdcA15 LEU 115 HD23 -0.06 0.01 0.06 -0.04 0.89 0.85 2kdcA15 LEU 116 H -0.15 0.32 -0.67 -0.55 8.37 7.32 2kdcA15 LEU 116 HA -0.23 0.01 0.46 -0.75 4.35 3.84 2kdcA15 LEU 116 HB2 -0.07 0.22 0.22 -0.04 1.64 1.96 2kdcA15 LEU 116 HB3 0.04 0.15 0.15 -0.04 1.64 1.94 2kdcA15 LEU 116 HG -0.61 -0.04 -0.00 -0.04 1.64 0.94 2kdcA15 LEU 116 HD13 -0.21 -0.01 0.04 -0.04 0.93 0.70 2kdcA15 LEU 116 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2kdcA15 TRP 117 H -0.02 0.37 -0.15 -0.55 7.97 7.62 2kdcA15 TRP 117 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 2kdcA15 TRP 117 HB2 0.04 0.16 0.14 -0.04 3.23 3.53 2kdcA15 TRP 117 HB3 0.06 -0.07 0.10 -0.04 3.23 3.28 2kdcA15 TRP 117 HD1 -0.02 -0.08 -0.09 -0.04 7.22 6.99 2kdcA15 TRP 117 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.09 2kdcA15 TRP 117 HE3 0.02 0.00 0.03 -0.04 7.59 7.61 2kdcA15 TRP 117 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.35 2kdcA15 TRP 117 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2kdcA15 TRP 117 HH2 -0.01 0.00 0.01 -0.04 7.19 7.15 2kdcA15 SER 118 H 0.20 0.30 -0.63 -0.55 8.46 7.77 2kdcA15 SER 118 HA 0.22 0.04 0.55 -0.75 4.49 4.54 2kdcA15 SER 118 HB2 0.11 -0.04 0.08 -0.04 3.95 4.06 2kdcA15 SER 118 HB3 0.12 0.17 0.10 -0.04 3.93 4.29 2kdcA15 HIS 119 H 0.28 0.32 -0.07 -0.55 8.41 8.40 2kdcA15 HIS 119 HA 0.11 -0.03 0.43 -0.75 4.63 4.39 2kdcA15 HIS 119 HB2 0.07 -0.09 0.16 -0.04 3.26 3.36 2kdcA15 HIS 119 HB3 0.09 -0.02 0.19 -0.04 3.20 3.41 2kdcA15 HIS 119 HD2 0.04 -0.12 0.02 -0.04 6.97 6.87 2kdcA15 HIS 119 HE1 0.02 -0.21 -0.23 -0.04 7.75 7.29 2kdcA15 PHE 120 H 0.60 0.10 -0.73 -0.55 8.34 7.76 2kdcA15 PHE 120 HA 0.12 -0.01 0.26 -0.75 4.62 4.23 2kdcA15 PHE 120 HB2 0.05 0.09 -0.13 -0.04 3.15 3.12 2kdcA15 PHE 120 HB3 -0.03 0.16 -0.11 -0.04 3.06 3.03 2kdcA15 PHE 120 HD2 -0.00 0.12 0.02 -0.04 7.28 7.37 2kdcA15 PHE 120 HE2 -0.01 0.04 0.03 -0.04 7.38 7.40 2kdcA15 PHE 120 HZ -0.01 -0.00 0.03 -0.04 7.32 7.30 2kdcA15 GLY 121 H -2.19 0.05 0.05 -0.55 8.43 5.80 2kdcA15 GLY 121 HA2 -0.25 0.15 0.26 -0.51 4.01 3.65 2kdcA15 GLY 121 HA3 -0.36 0.08 0.18 -0.51 4.01 3.40