============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 11 0.840 11.278 26.024 20.493 -99.200 -91.000 TRP 15 1.040 4.834 24.064 12.991 -99.200 -91.000 TRP6 15 1.020 3.155 25.616 12.362 -99.200 -91.000 TYR 23 0.840 -0.635 18.054 13.600 -99.200 -91.000 PHE 27 1.000 3.916 14.818 18.864 -99.200 -91.000 PHE 41 1.000 16.485 26.259 20.363 -99.200 -91.000 HIS 47 0.900 16.573 16.436 25.528 -99.200 -91.000 PHE 50 1.000 12.807 20.996 12.585 -99.200 -91.000 TYR 54 0.840 8.778 29.137 12.202 -99.200 -91.000 TRP 58 1.040 18.198 21.475 10.560 -99.200 -91.000 TRP6 58 1.020 17.381 19.287 11.113 -99.200 -91.000 TRP 73 1.040 14.066 10.687 22.637 -99.200 -91.000 TRP6 73 1.020 13.461 12.456 24.118 -99.200 -91.000 HIS 83 0.900 16.667 10.733 28.953 -99.200 -91.000 PHE 89 1.000 14.022 6.858 18.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktfA1 ALA 2 HA -0.03 -0.04 0.26 -0.75 4.34 3.77 3ktfA1 ALA 2 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 3ktfA1 ALA 3 H -0.04 0.27 0.19 -0.55 8.40 8.28 3ktfA1 ALA 3 HA -0.02 0.16 0.79 -0.75 4.34 4.52 3ktfA1 ALA 3 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 3ktfA1 PRO 4 HA -0.03 0.27 0.61 -0.51 4.44 4.78 3ktfA1 PRO 4 HB2 -0.01 -0.02 0.25 -0.04 2.28 2.46 3ktfA1 PRO 4 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 3ktfA1 PRO 4 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 3ktfA1 PRO 4 HG3 -0.00 0.03 0.11 -0.04 2.03 2.12 3ktfA1 PRO 4 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 3ktfA1 PRO 4 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 3ktfA1 ILE 5 H -0.04 0.67 -0.13 -0.55 8.25 8.20 3ktfA1 ILE 5 HA 0.01 0.05 0.15 -0.75 4.18 3.64 3ktfA1 ILE 5 HB -0.01 -0.14 -0.12 -0.04 1.89 1.58 3ktfA1 ILE 5 HG12 -0.07 0.21 -0.02 -0.04 1.49 1.56 3ktfA1 ILE 5 HG13 -0.12 -0.05 -0.26 -0.04 1.21 0.74 3ktfA1 ILE 5 HG23 -0.01 0.06 -0.15 -0.04 0.93 0.79 3ktfA1 ILE 5 HD13 -0.11 -0.01 -0.41 -0.04 0.88 0.31 3ktfA1 LEU 6 H -0.07 0.23 -0.39 -0.55 8.37 7.60 3ktfA1 LEU 6 HA -0.13 0.11 0.73 -0.75 4.35 4.32 3ktfA1 LEU 6 HB2 -0.11 0.17 0.03 -0.04 1.64 1.69 3ktfA1 LEU 6 HB3 -0.13 -0.10 0.16 -0.04 1.64 1.54 3ktfA1 LEU 6 HG -0.23 0.05 -0.16 -0.04 1.64 1.25 3ktfA1 LEU 6 HD13 -0.36 0.00 -0.03 -0.04 0.93 0.50 3ktfA1 LEU 6 HD23 -0.44 0.02 -0.16 -0.04 0.89 0.28 3ktfA1 LYS 7 H -0.00 0.43 -0.37 -0.55 8.42 7.93 3ktfA1 LYS 7 HA -0.00 0.40 0.15 -0.75 4.32 4.11 3ktfA1 LYS 7 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3ktfA1 LYS 7 HB3 0.01 0.17 0.16 -0.04 1.79 2.08 3ktfA1 LYS 7 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.34 3ktfA1 LYS 7 HG3 0.03 -0.04 -0.31 -0.04 1.46 1.10 3ktfA1 LYS 7 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3ktfA1 LYS 7 HD3 0.02 0.09 0.04 -0.04 1.68 1.78 3ktfA1 LYS 7 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3ktfA1 LYS 7 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 3ktfA1 ASP 8 H 0.05 0.05 -0.44 -0.55 8.40 7.51 3ktfA1 ASP 8 HA 0.05 0.15 0.63 -0.75 4.63 4.71 3ktfA1 ASP 8 HB2 0.14 -0.00 -0.01 -0.04 2.71 2.79 3ktfA1 ASP 8 HB3 0.11 -0.02 0.08 -0.04 2.70 2.83 3ktfA1 VAL 9 H -0.01 0.60 -0.26 -0.55 8.24 8.02 3ktfA1 VAL 9 HA -0.02 0.04 0.46 -0.75 4.13 3.86 3ktfA1 VAL 9 HB -0.09 0.17 0.17 -0.04 2.12 2.34 3ktfA1 VAL 9 HG13 -0.28 -0.04 -0.21 -0.04 0.97 0.41 3ktfA1 VAL 9 HG23 -0.25 -0.03 -0.04 -0.04 0.95 0.59 3ktfA1 VAL 10 H 0.10 0.14 0.20 -0.55 8.24 8.13 3ktfA1 VAL 10 HA 0.05 0.26 0.85 -0.75 4.13 4.53 3ktfA1 VAL 10 HB 0.08 0.06 0.24 -0.04 2.12 2.46 3ktfA1 VAL 10 HG13 0.07 -0.05 -0.23 -0.04 0.97 0.72 3ktfA1 VAL 10 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 3ktfA1 ALA 11 H 0.05 0.86 0.27 -0.55 8.40 9.04 3ktfA1 ALA 11 HA 0.09 0.24 0.70 -0.75 4.34 4.61 3ktfA1 ALA 11 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 3ktfA1 TYR 12 H 0.06 0.72 0.46 -0.55 8.29 8.98 3ktfA1 TYR 12 HA -0.01 0.21 0.65 -0.75 4.56 4.66 3ktfA1 TYR 12 HB2 -0.15 0.04 -0.02 -0.04 3.06 2.89 3ktfA1 TYR 12 HB3 -0.44 0.02 0.12 -0.04 2.98 2.63 3ktfA1 TYR 12 HD2 -0.16 0.10 -0.26 -0.04 7.15 6.79 3ktfA1 TYR 12 HE2 0.18 0.08 -0.13 -0.04 6.85 6.93 3ktfA1 VAL 13 H -0.51 0.30 0.08 -0.55 8.24 7.57 3ktfA1 VAL 13 HA -0.13 0.17 0.92 -0.75 4.13 4.34 3ktfA1 VAL 13 HB -0.09 0.02 0.05 -0.04 2.12 2.07 3ktfA1 VAL 13 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 3ktfA1 VAL 13 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 3ktfA1 GLU 14 H -0.05 0.81 0.22 -0.55 8.60 9.04 3ktfA1 GLU 14 HA 0.05 0.15 0.81 -0.75 4.29 4.55 3ktfA1 GLU 14 HB2 0.16 0.00 0.16 -0.04 2.09 2.37 3ktfA1 GLU 14 HB3 0.20 -0.07 0.09 -0.04 1.99 2.18 3ktfA1 GLU 14 HG2 0.23 0.11 0.05 -0.04 2.34 2.70 3ktfA1 GLU 14 HG3 -0.11 0.03 -0.31 -0.04 2.34 1.90 3ktfA1 VAL 15 H -0.07 0.16 -0.02 -0.55 8.24 7.77 3ktfA1 VAL 15 HA -0.05 0.14 0.93 -0.75 4.13 4.41 3ktfA1 VAL 15 HB 0.04 -0.10 -0.12 -0.04 2.12 1.90 3ktfA1 VAL 15 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 3ktfA1 VAL 15 HG23 -0.24 0.00 -0.29 -0.04 0.95 0.38 3ktfA1 TRP 16 H 0.16 0.78 0.22 -0.55 7.97 8.59 3ktfA1 TRP 16 HA -0.17 0.08 1.16 -0.75 4.62 4.94 3ktfA1 TRP 16 HB2 -0.20 0.24 -0.01 -0.04 3.23 3.22 3ktfA1 TRP 16 HB3 -0.16 0.07 0.08 -0.04 3.23 3.18 3ktfA1 TRP 16 HD1 -0.18 -0.11 -0.46 -0.04 7.22 6.42 3ktfA1 TRP 16 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 3ktfA1 TRP 16 HE3 -0.16 -0.09 -0.31 -0.04 7.59 6.99 3ktfA1 TRP 16 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 3ktfA1 TRP 16 HZ3 -0.10 0.17 -0.35 -0.04 7.13 6.82 3ktfA1 TRP 16 HH2 -0.03 0.03 -0.06 -0.04 7.19 7.09 3ktfA1 SER 17 H -0.02 0.47 0.29 -0.55 8.46 8.66 3ktfA1 SER 17 HA 0.20 0.11 0.60 -0.75 4.49 4.64 3ktfA1 SER 17 HB2 0.11 0.02 0.14 -0.04 3.95 4.19 3ktfA1 SER 17 HB3 0.12 0.09 0.16 -0.04 3.93 4.25 3ktfA1 SER 18 H 0.07 0.15 0.16 -0.55 8.46 8.30 3ktfA1 SER 18 HA 0.01 0.15 0.47 -0.75 4.49 4.36 3ktfA1 SER 18 HB2 0.03 -0.04 0.15 -0.04 3.95 4.04 3ktfA1 SER 18 HB3 0.00 0.07 0.04 -0.04 3.93 4.01 3ktfA1 ASN 19 H 0.04 -0.01 -0.17 -0.55 8.53 7.84 3ktfA1 ASN 19 HA -0.01 0.22 0.54 -0.75 4.76 4.76 3ktfA1 ASN 19 HB2 0.01 0.08 0.13 -0.04 2.88 3.06 3ktfA1 ASN 19 HB3 0.02 0.01 0.07 -0.04 2.79 2.84 3ktfA1 ASN 19 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 3ktfA1 ASN 19 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 3ktfA1 GLY 20 H 0.05 0.40 -0.52 -0.55 8.43 7.82 3ktfA1 GLY 20 HA2 0.04 0.08 0.24 -0.51 4.01 3.86 3ktfA1 GLY 20 HA3 -0.14 0.10 0.19 -0.51 4.01 3.65 3ktfA1 THR 21 H 0.10 -0.09 -0.30 -0.55 8.28 7.44 3ktfA1 THR 21 HA 0.14 0.31 0.96 -0.75 4.39 5.05 3ktfA1 THR 21 HB 0.04 0.02 0.07 -0.04 4.32 4.42 3ktfA1 THR 21 HG23 0.03 0.04 -0.09 -0.04 1.22 1.17 3ktfA1 GLU 22 H 0.06 -0.04 0.07 -0.55 8.60 8.14 3ktfA1 GLU 22 HA -0.27 0.27 0.92 -0.75 4.29 4.45 3ktfA1 GLU 22 HB2 -0.68 -0.13 0.05 -0.04 2.09 1.29 3ktfA1 GLU 22 HB3 -0.56 0.09 -0.03 -0.04 1.99 1.46 3ktfA1 GLU 22 HG2 -0.02 -0.15 -0.07 -0.04 2.34 2.05 3ktfA1 GLU 22 HG3 0.05 0.03 -0.02 -0.04 2.34 2.36 3ktfA1 ASN 23 H -0.67 0.29 0.14 -0.55 8.53 7.75 3ktfA1 ASN 23 HA -1.74 0.18 0.90 -0.75 4.76 3.34 3ktfA1 ASN 23 HB2 -2.34 0.10 0.00 -0.04 2.88 0.60 3ktfA1 ASN 23 HB3 -0.75 0.04 0.20 -0.04 2.79 2.23 3ktfA1 ASN 23 HD21 -0.17 0.02 0.02 -0.04 7.03 6.86 3ktfA1 ASN 23 HD22 -0.27 0.08 0.03 -0.04 7.74 7.53 3ktfA1 TYR 24 H -0.47 0.72 0.31 -0.55 8.29 8.31 3ktfA1 TYR 24 HA -0.13 0.15 0.80 -0.75 4.56 4.63 3ktfA1 TYR 24 HB2 0.08 0.05 -0.06 -0.04 3.06 3.09 3ktfA1 TYR 24 HB3 0.12 -0.05 0.11 -0.04 2.98 3.12 3ktfA1 TYR 24 HD2 -0.03 0.03 -0.18 -0.04 7.15 6.92 3ktfA1 TYR 24 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3ktfA1 SER 25 H -0.28 0.18 -0.18 -0.55 8.46 7.63 3ktfA1 SER 25 HA 0.07 0.00 0.27 -0.75 4.49 4.08 3ktfA1 SER 25 HB2 -0.13 0.06 0.04 -0.04 3.95 3.88 3ktfA1 SER 25 HB3 -0.07 0.13 -0.03 -0.04 3.93 3.92 3ktfA1 LYS 26 H -0.07 0.16 -0.27 -0.55 8.42 7.68 3ktfA1 LYS 26 HA -0.03 0.12 0.36 -0.75 4.32 4.01 3ktfA1 LYS 26 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 3ktfA1 LYS 26 HB3 -0.05 0.01 0.05 -0.04 1.79 1.76 3ktfA1 LYS 26 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.18 3ktfA1 LYS 26 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 3ktfA1 LYS 26 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 3ktfA1 LYS 26 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 3ktfA1 LYS 26 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 3ktfA1 LYS 26 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3ktfA1 THR 27 H -0.04 0.15 -0.21 -0.55 8.28 7.63 3ktfA1 THR 27 HA -0.17 0.00 0.35 -0.75 4.39 3.81 3ktfA1 THR 27 HB -0.28 0.00 0.15 -0.04 4.32 4.15 3ktfA1 THR 27 HG23 -0.84 -0.01 -0.17 -0.04 1.22 0.17 3ktfA1 PHE 28 H 0.06 0.32 -0.17 -0.55 8.34 8.00 3ktfA1 PHE 28 HA -0.03 0.09 0.41 -0.75 4.62 4.34 3ktfA1 PHE 28 HB2 -0.01 0.03 0.02 -0.04 3.15 3.14 3ktfA1 PHE 28 HB3 0.01 0.00 -0.04 -0.04 3.06 2.99 3ktfA1 PHE 28 HD2 -0.00 0.11 -0.03 -0.04 7.28 7.32 3ktfA1 PHE 28 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3ktfA1 PHE 28 HZ -0.06 0.03 -0.06 -0.04 7.32 7.19 3ktfA1 THR 29 H 0.05 0.55 -0.13 -0.55 8.28 8.21 3ktfA1 THR 29 HA 0.03 0.02 0.50 -0.75 4.39 4.18 3ktfA1 THR 29 HB -0.01 0.11 0.19 -0.04 4.32 4.57 3ktfA1 THR 29 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 3ktfA1 THR 30 H -0.05 0.54 -0.14 -0.55 8.28 8.08 3ktfA1 THR 30 HA -0.04 0.03 0.26 -0.75 4.39 3.89 3ktfA1 THR 30 HB -0.09 0.10 0.19 -0.04 4.32 4.47 3ktfA1 THR 30 HG23 -0.06 0.00 -0.07 -0.04 1.22 1.05 3ktfA1 GLN 31 H -0.09 0.30 -0.22 -0.55 8.47 7.92 3ktfA1 GLN 31 HA -0.08 0.04 0.20 -0.75 4.36 3.77 3ktfA1 GLN 31 HB2 -0.04 0.01 0.12 -0.04 2.15 2.19 3ktfA1 GLN 31 HB3 -0.07 0.02 -0.02 -0.04 2.02 1.90 3ktfA1 GLN 31 HG2 -0.14 0.02 -0.01 -0.04 2.40 2.23 3ktfA1 GLN 31 HG3 -0.20 0.13 0.06 -0.04 2.39 2.33 3ktfA1 GLN 31 HE21 -0.63 -0.07 -0.11 -0.04 6.97 6.11 3ktfA1 GLN 31 HE22 -0.41 0.01 -0.10 -0.04 7.69 7.15 3ktfA1 LEU 32 H -0.00 0.43 -0.19 -0.55 8.37 8.06 3ktfA1 LEU 32 HA -0.06 0.01 0.38 -0.75 4.35 3.92 3ktfA1 LEU 32 HB2 0.03 0.06 0.10 -0.04 1.64 1.78 3ktfA1 LEU 32 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.46 3ktfA1 LEU 32 HG 0.08 0.03 0.01 -0.04 1.64 1.72 3ktfA1 LEU 32 HD13 0.11 -0.05 -0.15 -0.04 0.93 0.80 3ktfA1 LEU 32 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.88 3ktfA1 VAL 33 H -0.02 0.53 -0.07 -0.55 8.24 8.13 3ktfA1 VAL 33 HA -0.02 0.23 0.54 -0.75 4.13 4.13 3ktfA1 VAL 33 HB -0.02 -0.01 0.05 -0.04 2.12 2.11 3ktfA1 VAL 33 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 3ktfA1 VAL 33 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 3ktfA1 ASP 34 H -0.04 0.54 -0.25 -0.55 8.40 8.10 3ktfA1 ASP 34 HA -0.04 -0.02 0.25 -0.75 4.63 4.07 3ktfA1 ASP 34 HB2 -0.06 0.13 0.13 -0.04 2.71 2.87 3ktfA1 ASP 34 HB3 -0.05 -0.06 0.09 -0.04 2.70 2.63 3ktfA1 GLY 36 HA2 -0.02 0.01 0.20 -0.51 4.01 3.69 3ktfA1 GLY 36 HA3 -0.02 -0.24 0.18 -0.51 4.01 3.42 3ktfA1 ALA 37 H -0.04 0.45 0.13 -0.55 8.40 8.40 3ktfA1 ALA 37 HA -0.02 0.22 0.46 -0.75 4.34 4.25 3ktfA1 ALA 37 HB3 -0.02 -0.06 -0.10 -0.04 1.41 1.19 3ktfA1 LYS 38 H 0.01 0.55 0.33 -0.55 8.42 8.75 3ktfA1 LYS 38 HA 0.02 0.12 0.78 -0.75 4.32 4.48 3ktfA1 LYS 38 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 3ktfA1 LYS 38 HB3 0.03 0.00 0.23 -0.04 1.79 2.01 3ktfA1 LYS 38 HG2 0.04 -0.15 -0.32 -0.04 1.46 0.99 3ktfA1 LYS 38 HG3 0.03 0.02 -0.00 -0.04 1.46 1.47 3ktfA1 LYS 38 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 3ktfA1 LYS 38 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 3ktfA1 LYS 38 HE2 0.05 -0.12 -0.10 -0.04 2.99 2.77 3ktfA1 LYS 38 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 3ktfA1 VAL 39 H 0.03 0.27 0.08 -0.55 8.24 8.07 3ktfA1 VAL 39 HA 0.05 0.21 1.01 -0.75 4.13 4.65 3ktfA1 VAL 39 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 3ktfA1 VAL 39 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 3ktfA1 VAL 39 HG23 0.02 0.02 -0.20 -0.04 0.95 0.76 3ktfA1 SER 40 H 0.10 0.65 0.21 -0.55 8.46 8.87 3ktfA1 SER 40 HA 0.08 0.12 0.88 -0.75 4.49 4.81 3ktfA1 SER 40 HB2 0.11 0.00 0.10 -0.04 3.95 4.12 3ktfA1 SER 40 HB3 0.09 0.00 -0.02 -0.04 3.93 3.95 3ktfA1 LYS 41 H 0.10 0.18 0.19 -0.55 8.42 8.33 3ktfA1 LYS 41 HA 0.14 0.11 0.40 -0.75 4.32 4.20 3ktfA1 LYS 41 HB2 0.09 -0.02 0.11 -0.04 1.87 2.00 3ktfA1 LYS 41 HB3 0.10 0.01 0.03 -0.04 1.79 1.89 3ktfA1 LYS 41 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 3ktfA1 LYS 41 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 3ktfA1 LYS 41 HD2 0.05 0.01 0.04 -0.04 1.69 1.74 3ktfA1 LYS 41 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 3ktfA1 LYS 41 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 3ktfA1 LYS 41 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 3ktfA1 THR 42 H 0.15 0.02 -0.14 -0.55 8.28 7.76 3ktfA1 THR 42 HA 0.16 0.27 0.95 -0.75 4.39 5.02 3ktfA1 THR 42 HB 0.03 0.03 -0.04 -0.04 4.32 4.30 3ktfA1 THR 42 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 3ktfA1 PHE 43 H -0.15 0.19 0.03 -0.55 8.34 7.85 3ktfA1 PHE 43 HA -0.36 0.14 0.60 -0.75 4.62 4.24 3ktfA1 PHE 43 HB2 -1.69 -0.04 0.01 -0.04 3.15 1.40 3ktfA1 PHE 43 HB3 -0.45 -0.01 0.17 -0.04 3.06 2.72 3ktfA1 PHE 43 HD2 -0.14 0.02 -0.14 -0.04 7.28 6.97 3ktfA1 PHE 43 HE2 -0.01 0.10 -0.11 -0.04 7.38 7.32 3ktfA1 PHE 43 HZ -0.05 0.05 -0.24 -0.04 7.32 7.03 3ktfA1 ASN 44 H 0.13 0.28 -0.03 -0.55 8.53 8.36 3ktfA1 ASN 44 HA -0.01 0.23 0.62 -0.75 4.76 4.84 3ktfA1 ASN 44 HB2 0.02 -0.03 0.12 -0.04 2.88 2.96 3ktfA1 ASN 44 HB3 0.03 0.01 -0.11 -0.04 2.79 2.68 3ktfA1 ASN 44 HD21 0.06 0.03 -0.02 -0.04 7.03 7.06 3ktfA1 ASN 44 HD22 0.05 0.02 -0.03 -0.04 7.74 7.73 3ktfA1 LYS 45 H 0.01 0.15 0.12 -0.55 8.42 8.15 3ktfA1 LYS 45 HA 0.01 0.21 0.34 -0.75 4.32 4.12 3ktfA1 LYS 45 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 3ktfA1 LYS 45 HB3 -0.00 0.09 0.06 -0.04 1.79 1.91 3ktfA1 LYS 45 HG2 -0.03 -0.13 0.07 -0.04 1.46 1.33 3ktfA1 LYS 45 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 3ktfA1 LYS 45 HD2 -0.03 0.08 0.02 -0.04 1.69 1.72 3ktfA1 LYS 45 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.54 3ktfA1 LYS 45 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3ktfA1 LYS 45 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3ktfA1 GLN 46 H 0.05 -0.10 -0.33 -0.55 8.47 7.55 3ktfA1 GLN 46 HA 0.05 0.00 0.50 -0.75 4.36 4.15 3ktfA1 GLN 46 HB2 0.04 0.00 0.03 -0.04 2.15 2.18 3ktfA1 GLN 46 HB3 0.06 -0.06 -0.10 -0.04 2.02 1.88 3ktfA1 GLN 46 HG2 0.05 0.04 -0.00 -0.04 2.40 2.45 3ktfA1 GLN 46 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 3ktfA1 GLN 46 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 3ktfA1 GLN 46 HE22 0.04 0.05 -0.01 -0.04 7.69 7.72 3ktfA1 VAL 47 H 0.12 0.18 -0.35 -0.55 8.24 7.64 3ktfA1 VAL 47 HA 0.09 0.05 0.38 -0.75 4.13 3.90 3ktfA1 VAL 47 HB 0.25 0.17 0.02 -0.04 2.12 2.52 3ktfA1 VAL 47 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.59 3ktfA1 VAL 47 HG23 0.11 -0.07 -0.04 -0.04 0.95 0.90 3ktfA1 THR 48 H 0.12 0.54 0.48 -0.55 8.28 8.87 3ktfA1 THR 48 HA 0.04 0.25 0.95 -0.75 4.39 4.88 3ktfA1 THR 48 HB 0.13 -0.02 0.17 -0.04 4.32 4.56 3ktfA1 THR 48 HG23 0.09 0.08 0.07 -0.04 1.22 1.43 3ktfA1 HIS 49 H 0.12 0.37 0.28 -0.55 8.41 8.64 3ktfA1 HIS 49 HA -0.14 0.28 1.00 -0.75 4.63 5.01 3ktfA1 HIS 49 HB2 -0.04 -0.08 -0.06 -0.04 3.26 3.04 3ktfA1 HIS 49 HB3 -0.19 -0.02 -0.19 -0.04 3.20 2.76 3ktfA1 HIS 49 HD2 -1.09 -0.02 -0.10 -0.04 6.97 5.72 3ktfA1 HIS 49 HE1 0.07 0.06 -0.07 -0.04 7.75 7.76 3ktfA1 VAL 50 H -0.12 0.91 0.33 -0.55 8.24 8.81 3ktfA1 VAL 50 HA -0.02 0.31 1.05 -0.75 4.13 4.71 3ktfA1 VAL 50 HB -0.08 0.02 0.11 -0.04 2.12 2.13 3ktfA1 VAL 50 HG13 0.17 -0.02 -0.22 -0.04 0.97 0.86 3ktfA1 VAL 50 HG23 -0.49 -0.00 -0.16 -0.04 0.95 0.26 3ktfA1 ILE 51 H 0.03 0.49 0.22 -0.55 8.25 8.43 3ktfA1 ILE 51 HA 0.08 0.00 0.82 -0.75 4.18 4.33 3ktfA1 ILE 51 HB 0.05 0.00 0.08 -0.04 1.89 1.98 3ktfA1 ILE 51 HG12 0.23 0.00 -0.12 -0.04 1.49 1.56 3ktfA1 ILE 51 HG13 0.23 0.08 -0.15 -0.04 1.21 1.33 3ktfA1 ILE 51 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.55 3ktfA1 ILE 51 HD13 0.14 -0.01 -0.30 -0.04 0.88 0.67 3ktfA1 PHE 52 H 0.22 0.72 0.26 -0.55 8.34 8.98 3ktfA1 PHE 52 HA 0.10 0.28 1.00 -0.75 4.62 5.25 3ktfA1 PHE 52 HB2 0.15 0.00 -0.26 -0.04 3.15 3.00 3ktfA1 PHE 52 HB3 0.23 0.05 0.02 -0.04 3.06 3.31 3ktfA1 PHE 52 HD2 0.29 0.05 -0.17 -0.04 7.28 7.40 3ktfA1 PHE 52 HE2 0.10 0.07 -0.08 -0.04 7.38 7.44 3ktfA1 PHE 52 HZ 0.08 0.15 -0.37 -0.04 7.32 7.13 3ktfA1 LYS 53 H -0.34 0.73 0.38 -0.55 8.42 8.64 3ktfA1 LYS 53 HA -0.01 0.16 0.64 -0.75 4.32 4.36 3ktfA1 LYS 53 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 3ktfA1 LYS 53 HB3 -0.06 -0.14 0.23 -0.04 1.79 1.77 3ktfA1 LYS 53 HG2 -0.00 0.13 -0.21 -0.04 1.46 1.33 3ktfA1 LYS 53 HG3 0.02 0.01 0.11 -0.04 1.46 1.55 3ktfA1 LYS 53 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3ktfA1 LYS 53 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 3ktfA1 LYS 53 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 3ktfA1 LYS 53 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 3ktfA1 ASP 54 H -0.17 0.24 0.11 -0.55 8.40 8.03 3ktfA1 ASP 54 HA -0.14 0.07 0.33 -0.75 4.63 4.14 3ktfA1 ASP 54 HB2 -0.02 0.16 -0.39 -0.04 2.71 2.41 3ktfA1 ASP 54 HB3 -0.08 0.11 0.15 -0.04 2.70 2.83 3ktfA1 GLY 55 H -1.62 -0.04 -0.37 -0.55 8.43 5.85 3ktfA1 GLY 55 HA2 -0.40 0.11 0.39 -0.51 4.01 3.60 3ktfA1 GLY 55 HA3 -0.42 -0.01 0.26 -0.51 4.01 3.32 3ktfA1 TYR 56 H 0.29 0.10 0.10 -0.55 8.29 8.23 3ktfA1 TYR 56 HA -0.00 0.23 0.62 -0.75 4.56 4.66 3ktfA1 TYR 56 HB2 0.20 -0.07 0.12 -0.04 3.06 3.27 3ktfA1 TYR 56 HB3 0.10 -0.13 0.04 -0.04 2.98 2.95 3ktfA1 TYR 56 HD2 0.04 -0.04 0.06 -0.04 7.15 7.17 3ktfA1 TYR 56 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 3ktfA1 GLN 57 H 0.16 0.28 0.16 -0.55 8.47 8.53 3ktfA1 GLN 57 HA 0.21 0.12 0.42 -0.75 4.36 4.36 3ktfA1 GLN 57 HB2 0.06 0.12 0.11 -0.04 2.15 2.40 3ktfA1 GLN 57 HB3 0.10 -0.02 0.09 -0.04 2.02 2.16 3ktfA1 GLN 57 HG2 0.05 0.08 -0.04 -0.04 2.40 2.46 3ktfA1 GLN 57 HG3 0.12 -0.07 -0.16 -0.04 2.39 2.24 3ktfA1 GLN 57 HE21 -0.01 0.04 -0.10 -0.04 6.97 6.86 3ktfA1 GLN 57 HE22 0.18 -0.04 -0.04 -0.04 7.69 7.75 3ktfA1 SER 58 H 0.20 0.11 -0.17 -0.55 8.46 8.06 3ktfA1 SER 58 HA 0.11 0.00 0.43 -0.75 4.49 4.27 3ktfA1 SER 58 HB2 0.03 0.00 -0.00 -0.04 3.95 3.94 3ktfA1 SER 58 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 3ktfA1 THR 59 H 0.36 0.16 -0.40 -0.55 8.28 7.84 3ktfA1 THR 59 HA 0.37 0.10 0.39 -0.75 4.39 4.50 3ktfA1 THR 59 HB 0.65 0.09 0.07 -0.04 4.32 5.09 3ktfA1 THR 59 HG23 0.60 0.01 -0.18 -0.04 1.22 1.61 3ktfA1 TRP 60 H 0.42 0.42 -0.15 -0.55 7.97 8.10 3ktfA1 TRP 60 HA -0.37 0.03 0.29 -0.75 4.62 3.82 3ktfA1 TRP 60 HB2 -0.52 -0.03 -0.01 -0.04 3.23 2.63 3ktfA1 TRP 60 HB3 -0.08 0.12 0.15 -0.04 3.23 3.38 3ktfA1 TRP 60 HD1 -0.07 0.01 -0.21 -0.04 7.22 6.91 3ktfA1 TRP 60 HE1 -0.07 0.02 -0.09 -0.04 10.20 10.02 3ktfA1 TRP 60 HE3 -1.92 -0.08 -0.14 -0.04 7.59 5.41 3ktfA1 TRP 60 HZ2 -0.07 0.04 -0.08 -0.04 7.44 7.29 3ktfA1 TRP 60 HZ3 -0.18 -0.05 -0.37 -0.04 7.13 6.49 3ktfA1 TRP 60 HH2 -0.05 0.25 -0.44 -0.04 7.19 6.91 3ktfA1 ASP 61 H 0.24 0.49 -0.17 -0.55 8.40 8.40 3ktfA1 ASP 61 HA 0.01 0.05 0.24 -0.75 4.63 4.17 3ktfA1 ASP 61 HB2 0.08 0.01 0.11 -0.04 2.71 2.87 3ktfA1 ASP 61 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 3ktfA1 LYS 62 H 0.04 0.46 -0.19 -0.55 8.42 8.17 3ktfA1 LYS 62 HA -0.11 0.02 0.39 -0.75 4.32 3.87 3ktfA1 LYS 62 HB2 -0.14 0.01 0.11 -0.04 1.87 1.81 3ktfA1 LYS 62 HB3 -0.05 -0.00 0.13 -0.04 1.79 1.83 3ktfA1 LYS 62 HG2 -0.93 0.03 -0.27 -0.04 1.46 0.24 3ktfA1 LYS 62 HG3 -0.38 -0.01 -0.02 -0.04 1.46 1.01 3ktfA1 LYS 62 HD2 -0.38 -0.04 -0.03 -0.04 1.69 1.21 3ktfA1 LYS 62 HD3 -0.66 -0.08 -0.04 -0.04 1.68 0.86 3ktfA1 LYS 62 HE2 -2.10 0.01 -0.10 -0.04 2.99 0.76 3ktfA1 LYS 62 HE3 -0.62 -0.02 -0.06 -0.04 2.99 2.26 3ktfA1 ALA 63 H 0.14 0.69 -0.15 -0.55 8.40 8.53 3ktfA1 ALA 63 HA 0.23 -0.00 0.44 -0.75 4.34 4.25 3ktfA1 ALA 63 HB3 -0.09 0.00 0.02 -0.04 1.41 1.30 3ktfA1 GLN 64 H -0.28 0.46 -0.24 -0.55 8.47 7.87 3ktfA1 GLN 64 HA -0.25 0.05 0.28 -0.75 4.36 3.68 3ktfA1 GLN 64 HB2 -0.23 0.06 0.18 -0.04 2.15 2.13 3ktfA1 GLN 64 HB3 -0.19 -0.03 0.03 -0.04 2.02 1.79 3ktfA1 GLN 64 HG2 -0.65 -0.03 -0.02 -0.04 2.40 1.67 3ktfA1 GLN 64 HG3 -1.06 0.20 0.02 -0.04 2.39 1.51 3ktfA1 GLN 64 HE21 0.17 -0.02 -0.03 -0.04 6.97 7.04 3ktfA1 GLN 64 HE22 -0.50 0.01 -0.03 -0.04 7.69 7.13 3ktfA1 LYS 65 H -0.10 0.69 0.05 -0.55 8.42 8.50 3ktfA1 LYS 65 HA -0.07 0.05 0.35 -0.75 4.32 3.90 3ktfA1 LYS 65 HB2 -0.07 0.02 0.14 -0.04 1.87 1.91 3ktfA1 LYS 65 HB3 -0.06 -0.04 0.09 -0.04 1.79 1.74 3ktfA1 LYS 65 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 3ktfA1 LYS 65 HG3 -0.05 0.06 0.09 -0.04 1.46 1.52 3ktfA1 LYS 65 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 3ktfA1 LYS 65 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3ktfA1 LYS 65 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3ktfA1 LYS 65 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3ktfA1 ARG 66 H -0.07 0.47 -0.31 -0.55 8.46 8.01 3ktfA1 ARG 66 HA -0.06 0.07 0.49 -0.75 4.34 4.09 3ktfA1 ARG 66 HB2 -0.00 0.08 0.03 -0.04 1.90 1.97 3ktfA1 ARG 66 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.75 3ktfA1 ARG 66 HG2 -0.11 -0.03 -0.04 -0.04 1.67 1.45 3ktfA1 ARG 66 HG3 -0.17 0.01 -0.02 -0.04 1.67 1.44 3ktfA1 ARG 66 HD2 -0.25 -0.08 -0.08 -0.04 3.22 2.77 3ktfA1 ARG 66 HD3 -0.47 -0.04 -0.14 -0.04 3.22 2.54 3ktfA1 GLY 67 H -0.07 0.34 -0.28 -0.55 8.43 7.87 3ktfA1 GLY 67 HA2 -0.08 0.04 0.31 -0.51 4.01 3.77 3ktfA1 GLY 67 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.74 3ktfA1 VAL 68 H -0.04 0.14 -0.16 -0.55 8.24 7.63 3ktfA1 VAL 68 HA -0.08 0.15 0.54 -0.75 4.13 3.98 3ktfA1 VAL 68 HB -0.05 -0.00 -0.28 -0.04 2.12 1.74 3ktfA1 VAL 68 HG13 0.13 0.01 -0.17 -0.04 0.97 0.90 3ktfA1 VAL 68 HG23 -0.03 -0.01 -0.29 -0.04 0.95 0.58 3ktfA1 LYS 69 H -0.31 0.63 0.33 -0.55 8.42 8.51 3ktfA1 LYS 69 HA -0.26 0.08 0.56 -0.75 4.32 3.95 3ktfA1 LYS 69 HB2 -0.99 -0.09 0.22 -0.04 1.87 0.98 3ktfA1 LYS 69 HB3 -0.51 -0.06 0.04 -0.04 1.79 1.22 3ktfA1 LYS 69 HG2 -0.41 0.15 0.18 -0.04 1.46 1.33 3ktfA1 LYS 69 HG3 -0.67 -0.05 0.05 -0.04 1.46 0.75 3ktfA1 LYS 69 HD2 -0.23 -0.11 0.01 -0.04 1.69 1.32 3ktfA1 LYS 69 HD3 -0.20 0.10 -0.05 -0.04 1.68 1.49 3ktfA1 LYS 69 HE2 -0.11 0.07 0.03 -0.04 2.99 2.94 3ktfA1 LYS 69 HE3 -0.07 -0.07 0.02 -0.04 2.99 2.83 3ktfA1 LEU 70 H -0.22 0.25 0.16 -0.55 8.37 8.01 3ktfA1 LEU 70 HA -0.15 0.19 0.96 -0.75 4.35 4.60 3ktfA1 LEU 70 HB2 -0.29 0.06 -0.11 -0.04 1.64 1.26 3ktfA1 LEU 70 HB3 -0.30 0.03 0.18 -0.04 1.64 1.51 3ktfA1 LEU 70 HG -0.33 -0.09 -0.10 -0.04 1.64 1.09 3ktfA1 LEU 70 HD13 -0.19 0.01 -0.04 -0.04 0.93 0.66 3ktfA1 LEU 70 HD23 -1.35 -0.00 -0.06 -0.04 0.89 -0.56 3ktfA1 VAL 71 H -0.06 0.70 0.39 -0.55 8.24 8.72 3ktfA1 VAL 71 HA 0.01 0.38 1.15 -0.75 4.13 4.91 3ktfA1 VAL 71 HB -0.04 0.01 0.07 -0.04 2.12 2.12 3ktfA1 VAL 71 HG13 -0.55 0.03 -0.21 -0.04 0.97 0.20 3ktfA1 VAL 71 HG23 -0.24 -0.01 -0.15 -0.04 0.95 0.51 3ktfA1 SER 72 H 0.21 0.57 0.10 -0.55 8.46 8.80 3ktfA1 SER 72 HA 0.17 0.22 0.68 -0.75 4.49 4.80 3ktfA1 SER 72 HB2 0.16 -0.10 0.19 -0.04 3.95 4.15 3ktfA1 SER 72 HB3 0.20 0.26 0.04 -0.04 3.93 4.39 3ktfA1 VAL 73 H 0.01 0.23 0.16 -0.55 8.24 8.09 3ktfA1 VAL 73 HA -0.11 0.08 0.41 -0.75 4.13 3.76 3ktfA1 VAL 73 HB -0.39 0.03 0.01 -0.04 2.12 1.72 3ktfA1 VAL 73 HG13 -0.67 0.01 -0.05 -0.04 0.97 0.23 3ktfA1 VAL 73 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.85 3ktfA1 LEU 74 H 0.14 0.11 -0.28 -0.55 8.37 7.79 3ktfA1 LEU 74 HA 0.08 0.06 0.29 -0.75 4.35 4.03 3ktfA1 LEU 74 HB2 0.41 0.03 0.02 -0.04 1.64 2.05 3ktfA1 LEU 74 HB3 0.37 0.09 0.01 -0.04 1.64 2.07 3ktfA1 LEU 74 HG 0.13 -0.12 0.03 -0.04 1.64 1.65 3ktfA1 LEU 74 HD13 0.16 0.04 0.01 -0.04 0.93 1.09 3ktfA1 LEU 74 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 3ktfA1 TRP 75 H 0.20 0.31 -0.50 -0.55 7.97 7.42 3ktfA1 TRP 75 HA -1.34 0.08 0.33 -0.75 4.62 2.94 3ktfA1 TRP 75 HB2 -0.07 0.02 0.06 -0.04 3.23 3.19 3ktfA1 TRP 75 HB3 -0.09 0.09 0.00 -0.04 3.23 3.20 3ktfA1 TRP 75 HD1 -0.21 0.01 -0.19 -0.04 7.22 6.79 3ktfA1 TRP 75 HE1 0.15 0.64 -0.13 -0.04 10.20 10.82 3ktfA1 TRP 75 HE3 -0.03 -0.04 -0.20 -0.04 7.59 7.27 3ktfA1 TRP 75 HZ2 -0.13 0.04 -0.06 -0.04 7.44 7.25 3ktfA1 TRP 75 HZ3 -0.12 -0.02 -0.12 -0.04 7.13 6.82 3ktfA1 TRP 75 HH2 -0.47 0.01 -0.07 -0.04 7.19 6.62 3ktfA1 VAL 76 H 0.11 0.19 -0.19 -0.55 8.24 7.80 3ktfA1 VAL 76 HA -0.39 0.09 0.40 -0.75 4.13 3.48 3ktfA1 VAL 76 HB 0.18 0.05 0.10 -0.04 2.12 2.41 3ktfA1 VAL 76 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 3ktfA1 VAL 76 HG23 0.25 -0.01 -0.02 -0.04 0.95 1.13 3ktfA1 GLU 77 H -0.02 0.36 -0.12 -0.55 8.60 8.27 3ktfA1 GLU 77 HA -0.05 0.05 0.38 -0.75 4.29 3.92 3ktfA1 GLU 77 HB2 0.05 -0.04 0.05 -0.04 2.09 2.12 3ktfA1 GLU 77 HB3 0.00 0.04 0.11 -0.04 1.99 2.09 3ktfA1 GLU 77 HG2 -0.02 0.02 -0.23 -0.04 2.34 2.06 3ktfA1 GLU 77 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3ktfA1 LYS 78 H -0.26 0.56 -0.23 -0.55 8.42 7.92 3ktfA1 LYS 78 HA -0.10 0.01 0.40 -0.75 4.32 3.88 3ktfA1 LYS 78 HB2 -0.08 0.00 0.07 -0.04 1.87 1.82 3ktfA1 LYS 78 HB3 -0.60 0.04 0.10 -0.04 1.79 1.30 3ktfA1 LYS 78 HG2 0.30 -0.01 -0.05 -0.04 1.46 1.65 3ktfA1 LYS 78 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.27 3ktfA1 LYS 78 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 3ktfA1 LYS 78 HD3 0.12 -0.01 -0.02 -0.04 1.68 1.73 3ktfA1 LYS 78 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.06 3ktfA1 LYS 78 HE3 0.10 0.00 -0.04 -0.04 2.99 3.01 3ktfA1 CYS 79 H -0.60 0.60 -0.06 -0.55 8.50 7.90 3ktfA1 CYS 79 HA -0.31 0.16 0.52 -0.75 4.58 4.20 3ktfA1 CYS 79 HB2 -0.69 0.08 0.14 -0.04 2.97 2.45 3ktfA1 CYS 79 HB3 -0.47 -0.01 -0.01 -0.04 2.97 2.43 3ktfA1 ARG 80 H -0.24 0.33 -0.37 -0.55 8.46 7.63 3ktfA1 ARG 80 HA -0.14 0.07 0.31 -0.75 4.34 3.83 3ktfA1 ARG 80 HB2 -0.13 0.02 0.09 -0.04 1.90 1.83 3ktfA1 ARG 80 HB3 -0.10 0.07 0.16 -0.04 1.80 1.89 3ktfA1 ARG 80 HG2 -0.07 0.01 -0.21 -0.04 1.67 1.36 3ktfA1 ARG 80 HG3 -0.09 0.03 0.02 -0.04 1.67 1.60 3ktfA1 ARG 80 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.07 3ktfA1 ARG 80 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 3ktfA1 THR 81 H -0.10 0.61 0.05 -0.55 8.28 8.29 3ktfA1 THR 81 HA -0.05 0.05 0.39 -0.75 4.39 4.02 3ktfA1 THR 81 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 3ktfA1 THR 81 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 3ktfA1 ALA 82 H -0.08 0.47 -0.27 -0.55 8.40 7.97 3ktfA1 ALA 82 HA -0.02 0.04 0.41 -0.75 4.34 4.01 3ktfA1 ALA 82 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36 3ktfA1 GLY 83 H -0.08 0.28 -0.46 -0.55 8.43 7.63 3ktfA1 GLY 83 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 3ktfA1 GLY 83 HA3 -0.04 0.01 0.56 -0.51 4.01 4.02 3ktfA1 ALA 84 H -0.08 0.33 0.04 -0.55 8.40 8.14 3ktfA1 ALA 84 HA -0.00 0.16 0.74 -0.75 4.34 4.48 3ktfA1 ALA 84 HB3 0.01 0.01 -0.21 -0.04 1.41 1.18 3ktfA1 HIS 85 H 0.12 0.19 0.06 -0.55 8.41 8.23 3ktfA1 HIS 85 HA -0.08 0.06 0.57 -0.75 4.63 4.42 3ktfA1 HIS 85 HB2 0.02 0.23 0.09 -0.04 3.26 3.56 3ktfA1 HIS 85 HB3 0.06 -0.04 0.20 -0.04 3.20 3.38 3ktfA1 HIS 85 HD2 0.43 0.21 -0.35 -0.04 6.97 7.21 3ktfA1 HIS 85 HE1 0.20 -0.01 -0.06 -0.04 7.75 7.83 3ktfA1 ILE 86 H 0.01 0.19 0.10 -0.55 8.25 8.00 3ktfA1 ILE 86 HA 0.18 0.03 0.30 -0.75 4.18 3.94 3ktfA1 ILE 86 HB -0.09 -0.03 -0.03 -0.04 1.89 1.70 3ktfA1 ILE 86 HG12 -0.14 0.22 -0.11 -0.04 1.49 1.42 3ktfA1 ILE 86 HG13 -0.20 -0.09 -0.36 -0.04 1.21 0.52 3ktfA1 ILE 86 HG23 0.37 0.02 -0.21 -0.04 0.93 1.07 3ktfA1 ILE 86 HD13 0.07 0.01 -0.15 -0.04 0.88 0.76 3ktfA1 ASP 87 H 0.23 0.13 0.09 -0.55 8.40 8.31 3ktfA1 ASP 87 HA 0.20 0.06 0.36 -0.75 4.63 4.49 3ktfA1 ASP 87 HB2 0.12 0.09 0.14 -0.04 2.71 3.02 3ktfA1 ASP 87 HB3 0.18 -0.01 0.16 -0.04 2.70 3.00 3ktfA1 GLU 88 H 0.16 0.19 0.18 -0.55 8.60 8.58 3ktfA1 GLU 88 HA -0.05 0.11 0.27 -0.75 4.29 3.87 3ktfA1 GLU 88 HB2 -0.12 0.01 0.08 -0.04 2.09 2.02 3ktfA1 GLU 88 HB3 -0.33 -0.00 0.00 -0.04 1.99 1.61 3ktfA1 GLU 88 HG2 -0.53 -0.02 -0.02 -0.04 2.34 1.73 3ktfA1 GLU 88 HG3 -0.75 0.05 -0.00 -0.04 2.34 1.60 3ktfA1 SER 89 H 0.06 0.04 -0.34 -0.55 8.46 7.68 3ktfA1 SER 89 HA -0.01 0.11 0.19 -0.75 4.49 4.02 3ktfA1 SER 89 HB2 -0.01 0.05 0.07 -0.04 3.95 4.03 3ktfA1 SER 89 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 3ktfA1 LEU 90 H 0.15 0.31 -0.46 -0.55 8.37 7.83 3ktfA1 LEU 90 HA -0.10 0.12 0.56 -0.75 4.35 4.18 3ktfA1 LEU 90 HB2 0.11 0.13 0.02 -0.04 1.64 1.86 3ktfA1 LEU 90 HB3 -0.29 -0.03 0.10 -0.04 1.64 1.39 3ktfA1 LEU 90 HG 0.07 -0.11 -0.04 -0.04 1.64 1.51 3ktfA1 LEU 90 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 3ktfA1 LEU 90 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3ktfA1 PHE 91 H 0.16 0.46 -0.48 -0.55 8.34 7.93 3ktfA1 PHE 91 HA 0.10 0.18 0.84 -0.75 4.62 4.98 3ktfA1 PHE 91 HB2 0.15 0.09 0.08 -0.04 3.15 3.43 3ktfA1 PHE 91 HB3 0.20 -0.25 0.14 -0.04 3.06 3.11 3ktfA1 PHE 91 HD2 0.26 0.00 -0.19 -0.04 7.28 7.31 3ktfA1 PHE 91 HE2 0.14 -0.02 -0.14 -0.04 7.38 7.32 3ktfA1 PHE 91 HZ 0.09 0.01 -0.09 -0.04 7.32 7.28 3ktfA1 PRO 92 HA 0.03 0.17 0.56 -0.51 4.44 4.69 3ktfA1 PRO 92 HB2 0.08 0.10 0.01 -0.04 2.28 2.42 3ktfA1 PRO 92 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3ktfA1 PRO 92 HG2 0.04 -0.05 0.05 -0.04 2.03 2.03 3ktfA1 PRO 92 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 3ktfA1 PRO 92 HD2 -0.06 0.21 -0.26 -0.04 3.68 3.53 3ktfA1 PRO 92 HD3 -0.01 0.36 -0.13 -0.04 3.65 3.82 3ktfA1 ALA 93 H 0.07 0.33 0.16 -0.55 8.40 8.41 3ktfA1 ALA 93 HA 0.24 -0.04 0.47 -0.75 4.34 4.26 3ktfA1 ALA 93 HB3 0.35 0.01 -0.15 -0.04 1.41 1.58 3ktfA1 ALA 94 H 0.29 0.08 0.20 -0.55 8.40 8.42 3ktfA1 ALA 94 HA 0.16 0.23 0.83 -0.75 4.34 4.81 3ktfA1 ALA 94 HB3 0.08 -0.00 0.09 -0.04 1.41 1.54 3ktfA1 ASN 95 H -0.26 0.34 0.09 -0.55 8.53 8.15 3ktfA1 ASN 95 HA -0.22 0.10 0.29 -0.75 4.76 4.19 3ktfA1 ASN 95 HB2 -2.00 0.04 -0.11 -0.04 2.88 0.77 3ktfA1 ASN 95 HB3 -1.94 0.01 -0.06 -0.04 2.79 0.76 3ktfA1 ASN 95 HD21 -0.58 0.01 -0.20 -0.04 7.03 6.22 3ktfA1 ASN 95 HD22 -2.46 -0.02 -0.14 -0.04 7.74 5.08 3ktfA1 ASN 97 HA -0.09 0.01 0.30 -0.75 4.76 4.24 3ktfA1 ASN 97 HB2 -0.14 -0.09 -0.06 -0.04 2.88 2.55 3ktfA1 ASN 97 HB3 -0.09 -0.01 0.11 -0.04 2.79 2.76 3ktfA1 ASN 97 HD21 -0.05 0.02 0.04 -0.04 7.03 7.00 3ktfA1 ASN 97 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.62 3ktfA1 GLU 98 H -0.24 0.48 0.15 -0.55 8.60 8.44 3ktfA1 GLU 98 HA -0.17 0.04 0.12 -0.75 4.29 3.53 3ktfA1 GLU 98 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 3ktfA1 GLU 98 HB3 -0.50 -0.04 0.01 -0.04 1.99 1.42 3ktfA1 GLU 98 HG2 -0.11 0.14 0.17 -0.04 2.34 2.50 3ktfA1 GLU 98 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34