============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 76.054 49.905 -72.920 -99.200 -91.000 HIS 12 0.900 80.668 43.258 -68.046 -99.200 -91.000 PHE 15 1.000 84.855 42.467 -57.398 -99.200 -91.000 TRP 32 1.040 85.662 46.397 -79.620 -99.200 -91.000 TRP6 32 1.020 87.311 45.123 -78.503 -99.200 -91.000 PHE 40 1.000 96.920 48.595 -68.665 -99.200 -91.000 PHE 49 1.000 97.368 54.280 -65.896 -99.200 -91.000 TYR 65 0.840 81.535 55.502 -86.397 -99.200 -91.000 PHE 93 1.000 83.635 61.230 -76.800 -99.200 -91.000 HIS 106 0.900 64.364 42.380 -57.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1K1 ARG 12 HA -0.12 -0.01 0.19 -0.75 4.34 3.65 3df1K1 ARG 12 HB2 -0.09 -0.02 0.12 -0.04 1.90 1.87 3df1K1 ARG 12 HB3 -0.05 0.02 0.09 -0.04 1.80 1.81 3df1K1 ARG 12 HG2 -0.69 -0.04 -0.01 -0.04 1.67 0.88 3df1K1 ARG 12 HG3 -0.21 -0.01 -0.17 -0.04 1.67 1.23 3df1K1 ARG 12 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.26 3df1K1 ARG 12 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3df1K1 LYS 13 H -0.47 -0.03 0.18 -0.55 8.42 7.55 3df1K1 LYS 13 HA -0.12 0.16 0.76 -0.75 4.32 4.36 3df1K1 LYS 13 HB2 -0.28 -0.04 -0.04 -0.04 1.87 1.47 3df1K1 LYS 13 HB3 -0.10 -0.01 0.03 -0.04 1.79 1.67 3df1K1 LYS 13 HG2 -0.09 -0.01 -0.01 -0.04 1.46 1.31 3df1K1 LYS 13 HG3 -0.20 0.09 -0.63 -0.04 1.46 0.67 3df1K1 LYS 13 HD2 -0.15 -0.00 -0.07 -0.04 1.69 1.42 3df1K1 LYS 13 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3df1K1 LYS 13 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3df1K1 LYS 13 HE3 -0.06 0.04 -0.08 -0.04 2.99 2.85 3df1K1 GLN 14 H -0.19 -0.06 0.00 -0.55 8.47 7.68 3df1K1 GLN 14 HA 0.00 -0.03 -0.23 -0.75 4.36 3.35 3df1K1 GLN 14 HB2 -0.02 0.18 0.12 -0.04 2.15 2.38 3df1K1 GLN 14 HB3 0.00 -0.02 0.04 -0.04 2.02 1.99 3df1K1 GLN 14 HG2 -0.06 -0.06 -0.50 -0.04 2.40 1.74 3df1K1 GLN 14 HG3 -0.02 0.02 -0.15 -0.04 2.39 2.20 3df1K1 GLN 14 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 3df1K1 GLN 14 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 3df1K1 VAL 15 H 0.07 0.85 0.36 -0.55 8.24 8.97 3df1K1 VAL 15 HA 0.03 0.21 0.72 -0.75 4.13 4.34 3df1K1 VAL 15 HB 0.10 -0.05 0.03 -0.04 2.12 2.16 3df1K1 VAL 15 HG13 0.05 -0.01 0.20 -0.04 0.97 1.17 3df1K1 VAL 15 HG23 0.15 0.01 -0.00 -0.04 0.95 1.07 3df1K1 SER 16 H 0.06 0.02 -0.35 -0.55 8.46 7.64 3df1K1 SER 16 HA 0.06 0.55 0.15 -0.75 4.49 4.50 3df1K1 SER 16 HB2 0.03 0.21 -0.10 -0.04 3.95 4.05 3df1K1 SER 16 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 3df1K1 ASP 17 H 0.04 0.29 -0.94 -0.55 8.40 7.25 3df1K1 ASP 17 HA 0.01 0.07 0.52 -0.75 4.63 4.47 3df1K1 ASP 17 HB2 -0.00 0.06 0.13 -0.04 2.71 2.86 3df1K1 ASP 17 HB3 0.02 0.06 0.25 -0.04 2.70 2.99 3df1K1 GLY 18 H -0.06 0.42 0.27 -0.55 8.43 8.50 3df1K1 GLY 18 HA2 -0.01 -0.07 0.68 -0.51 4.01 4.09 3df1K1 GLY 18 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 3df1K1 VAL 19 H -0.05 0.99 0.35 -0.55 8.24 8.99 3df1K1 VAL 19 HA -0.11 -0.05 1.00 -0.75 4.13 4.21 3df1K1 VAL 19 HB -0.21 -0.01 -0.08 -0.04 2.12 1.79 3df1K1 VAL 19 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3df1K1 VAL 19 HG23 -0.03 0.07 -0.16 -0.04 0.95 0.79 3df1K1 ALA 20 H -0.16 0.33 -0.00 -0.55 8.40 8.02 3df1K1 ALA 20 HA -0.07 0.15 0.98 -0.75 4.34 4.64 3df1K1 ALA 20 HB3 -0.10 0.03 0.01 -0.04 1.41 1.32 3df1K1 HIS 21 H 0.08 0.55 0.20 -0.55 8.41 8.70 3df1K1 HIS 21 HA 0.01 0.22 0.98 -0.75 4.63 5.09 3df1K1 HIS 21 HB2 0.01 0.12 0.25 -0.04 3.26 3.60 3df1K1 HIS 21 HB3 0.02 -0.01 0.01 -0.04 3.20 3.17 3df1K1 HIS 21 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 3df1K1 HIS 21 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 3df1K1 ILE 22 H 0.11 0.71 0.39 -0.55 8.25 8.91 3df1K1 ILE 22 HA 0.09 0.32 1.15 -0.75 4.18 4.98 3df1K1 ILE 22 HB 0.02 -0.05 0.22 -0.04 1.89 2.04 3df1K1 ILE 22 HG12 0.02 -0.04 -0.19 -0.04 1.49 1.23 3df1K1 ILE 22 HG13 0.03 0.02 -0.72 -0.04 1.21 0.50 3df1K1 ILE 22 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3df1K1 ILE 22 HD13 -0.01 0.11 -0.20 -0.04 0.88 0.74 3df1K1 HIS 23 H 0.15 0.52 0.24 -0.55 8.41 8.77 3df1K1 HIS 23 HA -0.00 0.26 0.88 -0.75 4.63 5.00 3df1K1 HIS 23 HB2 -0.00 0.00 0.06 -0.04 3.26 3.28 3df1K1 HIS 23 HB3 0.00 -0.11 0.27 -0.04 3.20 3.32 3df1K1 HIS 23 HD2 -0.02 -0.07 0.02 -0.04 6.97 6.86 3df1K1 HIS 23 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 3df1K1 ALA 24 H -0.09 0.37 -0.06 -0.55 8.40 8.07 3df1K1 ALA 24 HA -0.06 -0.08 0.57 -0.75 4.34 4.01 3df1K1 ALA 24 HB3 -0.09 0.06 0.08 -0.04 1.41 1.42 3df1K1 SER 25 H -0.08 0.53 0.53 -0.55 8.46 8.90 3df1K1 SER 25 HA -0.22 0.10 0.59 -0.75 4.49 4.21 3df1K1 SER 25 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.99 3df1K1 SER 25 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 3df1K1 PHE 26 H 0.06 0.13 0.14 -0.55 8.34 8.11 3df1K1 PHE 26 HA -0.02 0.11 0.44 -0.75 4.62 4.40 3df1K1 PHE 26 HB2 -0.02 -0.03 0.14 -0.04 3.15 3.21 3df1K1 PHE 26 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 3df1K1 PHE 26 HD2 -0.02 0.03 0.10 -0.04 7.28 7.35 3df1K1 PHE 26 HE2 -0.01 0.01 0.06 -0.04 7.38 7.40 3df1K1 PHE 26 HZ -0.01 0.02 0.05 -0.04 7.32 7.34 3df1K1 ASN 27 H 0.09 -0.06 -0.27 -0.55 8.53 7.74 3df1K1 ASN 27 HA 0.06 0.27 0.96 -0.75 4.76 5.29 3df1K1 ASN 27 HB2 0.06 -0.02 -0.02 -0.04 2.88 2.86 3df1K1 ASN 27 HB3 0.04 -0.02 0.03 -0.04 2.79 2.79 3df1K1 ASN 27 HD21 0.05 0.02 -0.06 -0.04 7.03 7.00 3df1K1 ASN 27 HD22 0.06 0.00 -0.04 -0.04 7.74 7.73 3df1K1 ASN 28 H 0.03 0.11 -0.04 -0.55 8.53 8.08 3df1K1 ASN 28 HA 0.01 0.21 0.50 -0.75 4.76 4.73 3df1K1 ASN 28 HB2 0.04 0.06 -0.33 -0.04 2.88 2.61 3df1K1 ASN 28 HB3 0.06 -0.01 -0.09 -0.04 2.79 2.70 3df1K1 ASN 28 HD21 0.09 -0.15 -0.00 -0.04 7.03 6.93 3df1K1 ASN 28 HD22 0.07 0.06 -0.07 -0.04 7.74 7.75 3df1K1 THR 29 H 0.02 0.15 0.20 -0.55 8.28 8.11 3df1K1 THR 29 HA 0.03 0.36 0.97 -0.75 4.39 5.00 3df1K1 THR 29 HB 0.00 -0.07 0.01 -0.04 4.32 4.22 3df1K1 THR 29 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.96 3df1K1 ILE 30 H 0.10 0.29 0.14 -0.55 8.25 8.22 3df1K1 ILE 30 HA 0.13 0.17 1.07 -0.75 4.18 4.79 3df1K1 ILE 30 HB 0.19 0.07 -0.05 -0.04 1.89 2.07 3df1K1 ILE 30 HG12 0.14 0.04 0.08 -0.04 1.49 1.71 3df1K1 ILE 30 HG13 0.11 -0.04 -0.13 -0.04 1.21 1.11 3df1K1 ILE 30 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 3df1K1 ILE 30 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 3df1K1 VAL 31 H 0.15 0.87 0.38 -0.55 8.24 9.09 3df1K1 VAL 31 HA 0.10 0.42 1.23 -0.75 4.13 5.13 3df1K1 VAL 31 HB 0.07 -0.00 -0.01 -0.04 2.12 2.13 3df1K1 VAL 31 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 3df1K1 VAL 31 HG23 0.07 -0.04 0.10 -0.04 0.95 1.03 3df1K1 THR 32 H 0.13 0.56 0.27 -0.55 8.28 8.69 3df1K1 THR 32 HA 0.19 0.23 1.19 -0.75 4.39 5.24 3df1K1 THR 32 HB 0.09 -0.03 0.11 -0.04 4.32 4.45 3df1K1 THR 32 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 3df1K1 ILE 33 H 0.07 0.72 0.37 -0.55 8.25 8.85 3df1K1 ILE 33 HA -0.00 0.24 0.95 -0.75 4.18 4.61 3df1K1 ILE 33 HB -0.04 -0.06 0.15 -0.04 1.89 1.89 3df1K1 ILE 33 HG12 0.01 0.05 -0.03 -0.04 1.49 1.49 3df1K1 ILE 33 HG13 -0.04 -0.00 -0.14 -0.04 1.21 0.99 3df1K1 ILE 33 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 3df1K1 ILE 33 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.60 3df1K1 THR 34 H 0.01 0.73 0.40 -0.55 8.28 8.86 3df1K1 THR 34 HA 0.01 0.08 0.86 -0.75 4.39 4.58 3df1K1 THR 34 HB 0.05 -0.12 -0.44 -0.04 4.32 3.77 3df1K1 THR 34 HG23 0.16 0.04 -0.22 -0.04 1.22 1.16 3df1K1 ASP 35 H 0.04 0.33 0.20 -0.55 8.40 8.42 3df1K1 ASP 35 HA 0.02 0.15 0.59 -0.75 4.63 4.64 3df1K1 ASP 35 HB2 0.04 0.03 0.22 -0.04 2.71 2.95 3df1K1 ASP 35 HB3 0.06 0.13 0.21 -0.04 2.70 3.06 3df1K1 ARG 36 H 0.01 0.28 0.24 -0.55 8.46 8.44 3df1K1 ARG 36 HA 0.00 0.07 0.28 -0.75 4.34 3.95 3df1K1 ARG 36 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 3df1K1 ARG 36 HB3 0.01 0.05 -0.04 -0.04 1.80 1.77 3df1K1 ARG 36 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 3df1K1 ARG 36 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3df1K1 ARG 36 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 3df1K1 ARG 36 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 3df1K1 GLN 37 H 0.02 -0.03 -0.49 -0.55 8.47 7.43 3df1K1 GLN 37 HA 0.02 0.09 0.36 -0.75 4.36 4.07 3df1K1 GLN 37 HB2 0.03 -0.13 0.01 -0.04 2.15 2.01 3df1K1 GLN 37 HB3 0.02 0.05 0.00 -0.04 2.02 2.05 3df1K1 GLN 37 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 3df1K1 GLN 37 HG3 0.02 0.05 0.02 -0.04 2.39 2.43 3df1K1 GLN 37 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 3df1K1 GLN 37 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 3df1K1 GLY 38 H 0.03 0.26 -0.19 -0.55 8.43 7.99 3df1K1 GLY 38 HA2 0.06 0.04 0.12 -0.51 4.01 3.72 3df1K1 GLY 38 HA3 0.03 0.21 0.81 -0.51 4.01 4.55 3df1K1 ASN 39 H 0.03 -0.05 0.01 -0.55 8.53 7.97 3df1K1 ASN 39 HA 0.01 0.15 0.67 -0.75 4.76 4.83 3df1K1 ASN 39 HB2 0.04 -0.10 0.14 -0.04 2.88 2.92 3df1K1 ASN 39 HB3 0.04 0.12 -0.02 -0.04 2.79 2.88 3df1K1 ASN 39 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 3df1K1 ASN 39 HD22 0.01 0.04 -0.06 -0.04 7.74 7.70 3df1K1 ALA 40 H 0.00 0.19 0.10 -0.55 8.40 8.14 3df1K1 ALA 40 HA 0.03 -0.02 0.22 -0.75 4.34 3.81 3df1K1 ALA 40 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 3df1K1 LEU 41 H 0.01 0.40 0.51 -0.55 8.37 8.75 3df1K1 LEU 41 HA -0.10 0.12 0.79 -0.75 4.35 4.41 3df1K1 LEU 41 HB2 -0.10 0.18 0.11 -0.04 1.64 1.79 3df1K1 LEU 41 HB3 -0.39 -0.02 0.03 -0.04 1.64 1.22 3df1K1 LEU 41 HG 0.01 -0.08 0.25 -0.04 1.64 1.79 3df1K1 LEU 41 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.74 3df1K1 LEU 41 HD23 0.16 0.01 0.04 -0.04 0.89 1.07 3df1K1 GLY 42 H -0.01 0.61 0.34 -0.55 8.43 8.82 3df1K1 GLY 42 HA2 0.00 0.13 0.63 -0.51 4.01 4.25 3df1K1 GLY 42 HA3 -0.09 0.01 0.32 -0.51 4.01 3.74 3df1K1 TRP 43 H -0.12 0.25 0.21 -0.55 7.97 7.76 3df1K1 TRP 43 HA -0.01 0.29 1.23 -0.75 4.62 5.38 3df1K1 TRP 43 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.18 3df1K1 TRP 43 HB3 -0.02 -0.05 -0.11 -0.04 3.23 3.00 3df1K1 TRP 43 HD1 -0.03 -0.00 -0.06 -0.04 7.22 7.08 3df1K1 TRP 43 HE1 -0.02 0.03 -0.03 -0.04 10.20 10.14 3df1K1 TRP 43 HE3 -0.00 -0.03 -0.31 -0.04 7.59 7.21 3df1K1 TRP 43 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 3df1K1 TRP 43 HZ3 0.00 -0.09 -0.09 -0.04 7.13 6.92 3df1K1 TRP 43 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.11 3df1K1 ALA 44 H 0.27 0.56 0.32 -0.55 8.40 9.01 3df1K1 ALA 44 HA -0.37 0.09 0.60 -0.75 4.34 3.91 3df1K1 ALA 44 HB3 -0.08 0.05 -0.11 -0.04 1.41 1.23 3df1K1 THR 45 H 0.05 0.26 0.12 -0.55 8.28 8.16 3df1K1 THR 45 HA 0.17 0.17 1.18 -0.75 4.39 5.15 3df1K1 THR 45 HB 0.34 0.03 -0.05 -0.04 4.32 4.60 3df1K1 THR 45 HG23 0.30 -0.04 -0.02 -0.04 1.22 1.42 3df1K1 ALA 46 H 0.10 0.76 0.35 -0.55 8.40 9.06 3df1K1 ALA 46 HA 0.18 0.13 0.34 -0.75 4.34 4.24 3df1K1 ALA 46 HB3 -0.01 -0.05 0.11 -0.04 1.41 1.42 3df1K1 GLY 47 H 0.10 0.05 0.02 -0.55 8.43 8.06 3df1K1 GLY 47 HA2 0.18 0.21 0.37 -0.51 4.01 4.25 3df1K1 GLY 47 HA3 0.11 -0.03 0.29 -0.51 4.01 3.87 3df1K1 GLY 48 H 0.13 -0.02 -0.48 -0.55 8.43 7.51 3df1K1 GLY 48 HA2 0.05 0.05 0.39 -0.51 4.01 3.99 3df1K1 GLY 48 HA3 0.08 -0.05 0.31 -0.51 4.01 3.83 3df1K1 SER 49 H 0.07 0.46 -1.02 -0.55 8.46 7.42 3df1K1 SER 49 HA -0.13 0.12 0.84 -0.75 4.49 4.57 3df1K1 SER 49 HB2 0.03 0.12 0.16 -0.04 3.95 4.22 3df1K1 SER 49 HB3 -0.22 -0.10 0.15 -0.04 3.93 3.71 3df1K1 GLY 50 H -0.09 0.18 -0.07 -0.55 8.43 7.90 3df1K1 GLY 50 HA2 -0.11 -0.03 0.34 -0.51 4.01 3.69 3df1K1 GLY 50 HA3 -0.33 0.08 0.75 -0.51 4.01 4.01 3df1K1 PHE 51 H -0.72 0.21 0.08 -0.55 8.34 7.35 3df1K1 PHE 51 HA -0.00 -0.04 0.35 -0.75 4.62 4.18 3df1K1 PHE 51 HB2 -0.01 -0.11 -0.21 -0.04 3.15 2.78 3df1K1 PHE 51 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.06 3df1K1 PHE 51 HD2 -0.06 -0.03 -0.12 -0.04 7.28 7.03 3df1K1 PHE 51 HE2 -0.36 0.11 -0.07 -0.04 7.38 7.03 3df1K1 PHE 51 HZ -0.25 0.09 0.04 -0.04 7.32 7.15 3df1K1 ARG 52 H 0.14 0.09 0.21 -0.55 8.46 8.35 3df1K1 ARG 52 HA 0.11 0.25 0.93 -0.75 4.34 4.87 3df1K1 ARG 52 HB2 0.06 -0.03 0.07 -0.04 1.90 1.96 3df1K1 ARG 52 HB3 0.05 -0.09 0.14 -0.04 1.80 1.86 3df1K1 ARG 52 HG2 0.07 0.27 -0.15 -0.04 1.67 1.82 3df1K1 ARG 52 HG3 0.05 -0.04 0.01 -0.04 1.67 1.65 3df1K1 ARG 52 HD2 0.10 0.18 0.10 -0.04 3.22 3.56 3df1K1 ARG 52 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 3df1K1 GLY 53 H 0.04 0.19 0.15 -0.55 8.43 8.26 3df1K1 GLY 53 HA2 0.02 0.12 0.35 -0.51 4.01 3.99 3df1K1 GLY 53 HA3 0.02 0.01 0.41 -0.51 4.01 3.94 3df1K1 SER 54 H 0.01 0.14 0.21 -0.55 8.46 8.27 3df1K1 SER 54 HA -0.00 0.09 0.36 -0.75 4.49 4.17 3df1K1 SER 54 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 3df1K1 SER 54 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 3df1K1 ARG 55 H 0.01 0.29 -0.21 -0.55 8.46 7.99 3df1K1 ARG 55 HA -0.04 0.07 0.50 -0.75 4.34 4.11 3df1K1 ARG 55 HB2 0.06 0.06 0.13 -0.04 1.90 2.11 3df1K1 ARG 55 HB3 0.08 -0.02 -0.09 -0.04 1.80 1.73 3df1K1 ARG 55 HG2 0.05 -0.00 0.02 -0.04 1.67 1.70 3df1K1 ARG 55 HG3 0.10 0.02 0.03 -0.04 1.67 1.78 3df1K1 ARG 55 HD2 0.27 0.02 -0.01 -0.04 3.22 3.46 3df1K1 ARG 55 HD3 0.02 -0.04 0.02 -0.04 3.22 3.19 3df1K1 LYS 56 H -0.08 0.30 -0.54 -0.55 8.42 7.55 3df1K1 LYS 56 HA -0.83 0.05 0.29 -0.75 4.32 3.08 3df1K1 LYS 56 HB2 -0.03 -0.10 -0.11 -0.04 1.87 1.59 3df1K1 LYS 56 HB3 0.04 0.10 -0.34 -0.04 1.79 1.55 3df1K1 LYS 56 HG2 0.00 -0.07 -0.12 -0.04 1.46 1.23 3df1K1 LYS 56 HG3 -0.04 0.22 -0.40 -0.04 1.46 1.19 3df1K1 LYS 56 HD2 0.04 -0.21 0.04 -0.04 1.69 1.52 3df1K1 LYS 56 HD3 0.06 -0.02 0.08 -0.04 1.68 1.76 3df1K1 LYS 56 HE2 0.03 -0.11 0.02 -0.04 2.99 2.89 3df1K1 LYS 56 HE3 0.02 0.59 0.03 -0.04 2.99 3.58 3df1K1 SER 57 H -0.10 0.29 -0.59 -0.55 8.46 7.52 3df1K1 SER 57 HA -0.06 0.11 0.49 -0.75 4.49 4.28 3df1K1 SER 57 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.95 3df1K1 SER 57 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 3df1K1 THR 58 H -0.18 0.23 -0.54 -0.55 8.28 7.24 3df1K1 THR 58 HA -0.02 0.21 0.72 -0.75 4.39 4.55 3df1K1 THR 58 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 3df1K1 THR 58 HG23 -0.03 0.03 0.06 -0.04 1.22 1.24 3df1K1 PRO 59 HA 0.01 -0.04 0.43 -0.51 4.44 4.33 3df1K1 PRO 59 HB2 0.05 0.05 0.04 -0.04 2.28 2.39 3df1K1 PRO 59 HB3 0.03 -0.00 0.18 -0.04 2.02 2.18 3df1K1 PRO 59 HG2 0.08 -0.09 0.16 -0.04 2.03 2.13 3df1K1 PRO 59 HG3 0.04 0.13 0.12 -0.04 2.03 2.27 3df1K1 PRO 59 HD2 0.03 0.15 0.25 -0.04 3.68 4.06 3df1K1 PRO 59 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 3df1K1 PHE 60 H 0.17 0.19 -0.07 -0.55 8.34 8.08 3df1K1 PHE 60 HA 0.02 0.04 0.35 -0.75 4.62 4.27 3df1K1 PHE 60 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 3df1K1 PHE 60 HB3 -0.02 -0.00 0.06 -0.04 3.06 3.06 3df1K1 PHE 60 HD2 0.06 -0.04 0.01 -0.04 7.28 7.28 3df1K1 PHE 60 HE2 0.11 0.03 -0.03 -0.04 7.38 7.44 3df1K1 PHE 60 HZ 0.09 0.06 -0.03 -0.04 7.32 7.39 3df1K1 ALA 61 H -0.21 0.12 -0.36 -0.55 8.40 7.40 3df1K1 ALA 61 HA -0.63 0.03 0.26 -0.75 4.34 3.25 3df1K1 ALA 61 HB3 -0.67 0.12 0.02 -0.04 1.41 0.84 3df1K1 ALA 62 H -0.08 0.32 -0.35 -0.55 8.40 7.74 3df1K1 ALA 62 HA -0.00 0.02 0.34 -0.75 4.34 3.94 3df1K1 ALA 62 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3df1K1 GLN 63 H 0.05 0.35 -0.10 -0.55 8.47 8.22 3df1K1 GLN 63 HA 0.07 0.00 0.34 -0.75 4.36 4.01 3df1K1 GLN 63 HB2 0.13 -0.08 0.02 -0.04 2.15 2.18 3df1K1 GLN 63 HB3 0.26 0.14 0.21 -0.04 2.02 2.59 3df1K1 GLN 63 HG2 0.18 0.05 -0.32 -0.04 2.40 2.28 3df1K1 GLN 63 HG3 0.11 -0.02 -0.08 -0.04 2.39 2.35 3df1K1 GLN 63 HE21 0.09 -0.00 -0.04 -0.04 6.97 6.98 3df1K1 GLN 63 HE22 0.32 0.02 -0.06 -0.04 7.69 7.93 3df1K1 VAL 64 H -0.03 0.42 -0.02 -0.55 8.24 8.06 3df1K1 VAL 64 HA 0.08 0.01 0.30 -0.75 4.13 3.76 3df1K1 VAL 64 HB -0.05 -0.06 0.04 -0.04 2.12 2.02 3df1K1 VAL 64 HG13 -0.39 0.14 -0.06 -0.04 0.97 0.62 3df1K1 VAL 64 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 3df1K1 ALA 65 H 0.03 0.37 -0.59 -0.55 8.40 7.67 3df1K1 ALA 65 HA 0.01 0.11 0.50 -0.75 4.34 4.20 3df1K1 ALA 65 HB3 0.09 -0.01 -0.16 -0.04 1.41 1.29 3df1K1 ALA 66 H 0.04 0.94 0.14 -0.55 8.40 8.98 3df1K1 ALA 66 HA 0.05 -0.03 0.37 -0.75 4.34 3.97 3df1K1 ALA 66 HB3 0.05 -0.01 0.11 -0.04 1.41 1.51 3df1K1 GLU 67 H 0.05 0.69 -0.11 -0.55 8.60 8.69 3df1K1 GLU 67 HA 0.05 0.00 0.29 -0.75 4.29 3.88 3df1K1 GLU 67 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 3df1K1 GLU 67 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 3df1K1 GLU 67 HG2 0.03 0.19 -0.04 -0.04 2.34 2.48 3df1K1 GLU 67 HG3 0.01 0.04 -0.33 -0.04 2.34 2.01 3df1K1 ARG 68 H 0.01 0.34 -0.68 -0.55 8.46 7.58 3df1K1 ARG 68 HA -0.03 0.01 0.43 -0.75 4.34 4.00 3df1K1 ARG 68 HB2 -0.04 0.06 0.14 -0.04 1.90 2.02 3df1K1 ARG 68 HB3 -0.05 0.29 0.14 -0.04 1.80 2.14 3df1K1 ARG 68 HG2 -0.12 -0.02 -0.05 -0.04 1.67 1.44 3df1K1 ARG 68 HG3 -0.07 -0.05 0.10 -0.04 1.67 1.60 3df1K1 ARG 68 HD2 -0.09 -0.04 0.05 -0.04 3.22 3.10 3df1K1 ARG 68 HD3 -0.08 0.05 0.06 -0.04 3.22 3.20 3df1K1 CYS 69 H 0.01 0.55 -0.26 -0.55 8.50 8.26 3df1K1 CYS 69 HA -0.07 0.09 0.29 -0.75 4.58 4.14 3df1K1 CYS 69 HB2 0.02 0.01 0.10 -0.04 2.97 3.07 3df1K1 CYS 69 HB3 0.05 0.03 0.05 -0.04 2.97 3.06 3df1K1 ALA 70 H 0.08 0.38 -0.14 -0.55 8.40 8.17 3df1K1 ALA 70 HA 0.26 -0.06 0.30 -0.75 4.34 4.09 3df1K1 ALA 70 HB3 0.15 0.07 0.04 -0.04 1.41 1.62 3df1K1 ASP 71 H 0.01 0.27 -0.72 -0.55 8.40 7.41 3df1K1 ASP 71 HA -0.01 0.00 0.31 -0.75 4.63 4.18 3df1K1 ASP 71 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.75 3df1K1 ASP 71 HB3 -0.04 0.30 0.08 -0.04 2.70 3.00 3df1K1 ALA 72 H 0.02 0.06 -1.29 -0.55 8.40 6.64 3df1K1 ALA 72 HA -0.00 0.15 0.85 -0.75 4.34 4.59 3df1K1 ALA 72 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 3df1K1 VAL 73 H -0.00 0.37 0.11 -0.55 8.24 8.17 3df1K1 VAL 73 HA -0.18 0.12 0.33 -0.75 4.13 3.64 3df1K1 VAL 73 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 3df1K1 VAL 73 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.76 3df1K1 VAL 73 HG23 0.09 0.06 -0.15 -0.04 0.95 0.90 3df1K1 LYS 74 H 0.11 0.27 -0.59 -0.55 8.42 7.66 3df1K1 LYS 74 HA 0.29 0.14 0.57 -0.75 4.32 4.57 3df1K1 LYS 74 HB2 0.04 0.50 0.14 -0.04 1.87 2.51 3df1K1 LYS 74 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 3df1K1 LYS 74 HG2 -0.17 0.05 0.00 -0.04 1.46 1.30 3df1K1 LYS 74 HG3 -0.42 -0.06 -0.04 -0.04 1.46 0.89 3df1K1 LYS 74 HD2 -0.18 -0.01 -0.10 -0.04 1.69 1.36 3df1K1 LYS 74 HD3 -0.15 -0.04 -0.06 -0.04 1.68 1.39 3df1K1 LYS 74 HE2 -0.75 0.01 0.01 -0.04 2.99 2.21 3df1K1 LYS 74 HE3 -0.28 -0.01 0.00 -0.04 2.99 2.65 3df1K1 GLU 75 H 0.11 0.27 -0.10 -0.55 8.60 8.33 3df1K1 GLU 75 HA 0.07 0.06 0.44 -0.75 4.29 4.11 3df1K1 GLU 75 HB2 0.10 0.03 0.21 -0.04 2.09 2.39 3df1K1 GLU 75 HB3 0.05 -0.03 0.13 -0.04 1.99 2.10 3df1K1 GLU 75 HG2 0.13 0.39 0.11 -0.04 2.34 2.92 3df1K1 GLU 75 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 3df1K1 TYR 76 H 0.25 0.19 -1.52 -0.55 8.29 6.66 3df1K1 TYR 76 HA 0.03 0.31 0.86 -0.75 4.56 5.00 3df1K1 TYR 76 HB2 0.06 0.14 -0.09 -0.04 3.06 3.12 3df1K1 TYR 76 HB3 0.04 -0.18 0.17 -0.04 2.98 2.97 3df1K1 TYR 76 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 3df1K1 TYR 76 HE2 0.02 -0.01 0.00 -0.04 6.85 6.83 3df1K1 GLY 77 H 0.10 0.35 -0.18 -0.55 8.43 8.16 3df1K1 GLY 77 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 3df1K1 GLY 77 HA3 0.05 -0.10 0.49 -0.51 4.01 3.93 3df1K1 ILE 78 H 0.17 0.05 -0.87 -0.55 8.25 7.05 3df1K1 ILE 78 HA 0.10 -0.21 -0.16 -0.75 4.18 3.16 3df1K1 ILE 78 HB 0.28 0.16 0.02 -0.04 1.89 2.31 3df1K1 ILE 78 HG12 0.19 -0.04 -0.07 -0.04 1.49 1.52 3df1K1 ILE 78 HG13 0.06 0.02 -0.08 -0.04 1.21 1.16 3df1K1 ILE 78 HG23 -0.03 -0.02 -0.40 -0.04 0.93 0.44 3df1K1 ILE 78 HD13 0.06 -0.09 -0.31 -0.04 0.88 0.50 3df1K1 LYS 79 H 0.09 0.51 -0.00 -0.55 8.42 8.46 3df1K1 LYS 79 HA 0.16 0.15 0.92 -0.75 4.32 4.80 3df1K1 LYS 79 HB2 0.06 0.03 0.32 -0.04 1.87 2.24 3df1K1 LYS 79 HB3 0.07 -0.08 0.12 -0.04 1.79 1.85 3df1K1 LYS 79 HG2 0.07 0.16 0.06 -0.04 1.46 1.71 3df1K1 LYS 79 HG3 0.04 -0.08 0.12 -0.04 1.46 1.51 3df1K1 LYS 79 HD2 0.04 -0.07 0.05 -0.04 1.69 1.68 3df1K1 LYS 79 HD3 0.06 0.07 -0.02 -0.04 1.68 1.74 3df1K1 LYS 79 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 3df1K1 LYS 79 HE3 0.04 0.07 0.04 -0.04 2.99 3.09 3df1K1 ASN 80 H 0.06 0.29 0.41 -0.55 8.53 8.75 3df1K1 ASN 80 HA 0.08 0.26 0.95 -0.75 4.76 5.30 3df1K1 ASN 80 HB2 0.02 0.14 0.05 -0.04 2.88 3.05 3df1K1 ASN 80 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 3df1K1 ASN 80 HD21 0.02 -0.02 0.03 -0.04 7.03 7.03 3df1K1 ASN 80 HD22 0.03 0.00 0.01 -0.04 7.74 7.75 3df1K1 LEU 81 H -0.04 0.65 0.22 -0.55 8.37 8.65 3df1K1 LEU 81 HA -0.08 0.22 0.70 -0.75 4.35 4.44 3df1K1 LEU 81 HB2 -0.17 -0.09 -0.25 -0.04 1.64 1.08 3df1K1 LEU 81 HB3 -0.26 -0.06 -0.38 -0.04 1.64 0.90 3df1K1 LEU 81 HG -0.18 0.06 -0.31 -0.04 1.64 1.17 3df1K1 LEU 81 HD13 -0.40 -0.03 -0.28 -0.04 0.93 0.18 3df1K1 LEU 81 HD23 -0.48 0.03 -0.32 -0.04 0.89 0.08 3df1K1 GLU 82 H -0.09 0.30 0.38 -0.55 8.60 8.64 3df1K1 GLU 82 HA -0.05 -0.01 0.79 -0.75 4.29 4.27 3df1K1 GLU 82 HB2 -0.08 -0.03 0.18 -0.04 2.09 2.12 3df1K1 GLU 82 HB3 -0.07 0.09 0.27 -0.04 1.99 2.24 3df1K1 GLU 82 HG2 -0.04 0.03 0.07 -0.04 2.34 2.36 3df1K1 GLU 82 HG3 -0.03 -0.17 0.16 -0.04 2.34 2.26 3df1K1 VAL 83 H -0.06 0.65 0.41 -0.55 8.24 8.69 3df1K1 VAL 83 HA -0.09 0.24 1.08 -0.75 4.13 4.61 3df1K1 VAL 83 HB -0.03 -0.12 0.15 -0.04 2.12 2.07 3df1K1 VAL 83 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 3df1K1 VAL 83 HG23 -0.03 0.06 -0.26 -0.04 0.95 0.68 3df1K1 MET 84 H -0.12 0.80 0.35 -0.55 8.47 8.96 3df1K1 MET 84 HA -0.05 0.27 1.11 -0.75 4.52 5.09 3df1K1 MET 84 HB2 -0.41 -0.03 0.21 -0.04 2.15 1.88 3df1K1 MET 84 HB3 -0.02 -0.01 0.08 -0.04 2.03 2.03 3df1K1 MET 84 HG2 -0.35 -0.09 -0.28 -0.04 2.63 1.87 3df1K1 MET 84 HG3 -0.41 0.01 -0.11 -0.04 2.56 2.02 3df1K1 MET 84 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 3df1K1 VAL 85 H -0.01 0.68 0.39 -0.55 8.24 8.75 3df1K1 VAL 85 HA 0.01 0.22 1.11 -0.75 4.13 4.71 3df1K1 VAL 85 HB -0.01 -0.07 0.11 -0.04 2.12 2.10 3df1K1 VAL 85 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 3df1K1 VAL 85 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 3df1K1 LYS 86 H -0.01 0.52 0.40 -0.55 8.42 8.78 3df1K1 LYS 86 HA -0.03 -0.03 0.79 -0.75 4.32 4.29 3df1K1 LYS 86 HB2 0.00 0.03 -0.13 -0.04 1.87 1.73 3df1K1 LYS 86 HB3 0.04 -0.05 -0.42 -0.04 1.79 1.31 3df1K1 LYS 86 HG2 0.10 0.06 0.04 -0.04 1.46 1.61 3df1K1 LYS 86 HG3 -0.07 0.00 -0.08 -0.04 1.46 1.27 3df1K1 LYS 86 HD2 0.32 -0.05 -0.06 -0.04 1.69 1.85 3df1K1 LYS 86 HD3 0.08 0.03 -0.08 -0.04 1.68 1.67 3df1K1 LYS 86 HE2 0.08 0.01 -0.17 -0.04 2.99 2.87 3df1K1 LYS 86 HE3 0.11 -0.04 -0.09 -0.04 2.99 2.93 3df1K1 GLY 87 H -0.07 0.02 0.15 -0.55 8.43 7.98 3df1K1 GLY 87 HA2 -0.15 -0.02 0.42 -0.51 4.01 3.76 3df1K1 GLY 87 HA3 -0.22 0.17 0.62 -0.51 4.01 4.07 3df1K1 PRO 88 HA -0.18 0.08 0.52 -0.51 4.44 4.35 3df1K1 PRO 88 HB2 -0.45 -0.23 0.24 -0.04 2.28 1.80 3df1K1 PRO 88 HB3 -0.20 0.02 0.13 -0.04 2.02 1.93 3df1K1 PRO 88 HG2 -1.40 0.02 0.01 -0.04 2.03 0.62 3df1K1 PRO 88 HG3 -0.57 0.02 0.10 -0.04 2.03 1.54 3df1K1 PRO 88 HD2 -0.33 0.08 0.21 -0.04 3.68 3.61 3df1K1 PRO 88 HD3 -0.20 0.09 0.18 -0.04 3.65 3.68 3df1K1 GLY 89 H -0.46 -0.02 0.08 -0.55 8.43 7.48 3df1K1 GLY 89 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 3df1K1 GLY 89 HA3 -0.22 0.26 0.12 -0.51 4.01 3.66 3df1K1 PRO 90 HA -0.01 0.00 0.43 -0.51 4.44 4.36 3df1K1 PRO 90 HB2 0.00 -0.17 -0.11 -0.04 2.28 1.96 3df1K1 PRO 90 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3df1K1 PRO 90 HG2 -0.01 0.03 -0.40 -0.04 2.03 1.61 3df1K1 PRO 90 HG3 0.01 0.37 -0.01 -0.04 2.03 2.35 3df1K1 PRO 90 HD2 0.03 0.22 0.12 -0.04 3.68 4.02 3df1K1 PRO 90 HD3 0.06 0.08 0.15 -0.04 3.65 3.90 3df1K1 GLY 91 H 0.01 0.07 0.15 -0.55 8.43 8.11 3df1K1 GLY 91 HA2 0.01 -0.06 0.44 -0.51 4.01 3.90 3df1K1 GLY 91 HA3 -0.01 0.22 0.40 -0.51 4.01 4.12 3df1K1 ARG 92 H -0.03 0.56 -1.22 -0.55 8.46 7.21 3df1K1 ARG 92 HA -0.03 0.03 0.29 -0.75 4.34 3.88 3df1K1 ARG 92 HB2 -0.08 0.47 0.06 -0.04 1.90 2.30 3df1K1 ARG 92 HB3 -0.04 -0.13 -0.01 -0.04 1.80 1.57 3df1K1 ARG 92 HG2 -0.03 -0.14 -0.27 -0.04 1.67 1.19 3df1K1 ARG 92 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 3df1K1 ARG 92 HD2 -0.10 0.34 0.23 -0.04 3.22 3.64 3df1K1 ARG 92 HD3 -0.06 -0.15 -0.06 -0.04 3.22 2.91 3df1K1 GLU 93 H -0.01 -0.13 -0.48 -0.55 8.60 7.44 3df1K1 GLU 93 HA -0.00 0.22 0.73 -0.75 4.29 4.48 3df1K1 GLU 93 HB2 -0.00 0.06 -0.06 -0.04 2.09 2.05 3df1K1 GLU 93 HB3 0.01 -0.09 -0.01 -0.04 1.99 1.86 3df1K1 GLU 93 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.17 3df1K1 GLU 93 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 3df1K1 SER 94 H 0.01 -0.14 -0.10 -0.55 8.46 7.69 3df1K1 SER 94 HA 0.03 0.07 0.33 -0.75 4.49 4.17 3df1K1 SER 94 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 3df1K1 SER 94 HB3 0.03 -0.15 0.23 -0.04 3.93 3.99 3df1K1 THR 95 H 0.02 0.64 -0.06 -0.55 8.28 8.33 3df1K1 THR 95 HA 0.04 -0.02 0.16 -0.75 4.39 3.82 3df1K1 THR 95 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 3df1K1 THR 95 HG23 0.01 0.05 -0.21 -0.04 1.22 1.02 3df1K1 ILE 96 H 0.02 0.26 -0.58 -0.55 8.25 7.40 3df1K1 ILE 96 HA 0.02 0.02 0.31 -0.75 4.18 3.77 3df1K1 ILE 96 HB 0.02 0.01 0.14 -0.04 1.89 2.01 3df1K1 ILE 96 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 3df1K1 ILE 96 HG13 0.01 0.05 -0.02 -0.04 1.21 1.20 3df1K1 ILE 96 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 3df1K1 ILE 96 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 3df1K1 ARG 97 H 0.03 0.28 0.02 -0.55 8.46 8.23 3df1K1 ARG 97 HA 0.03 0.00 0.28 -0.75 4.34 3.90 3df1K1 ARG 97 HB2 0.03 0.09 0.12 -0.04 1.90 2.11 3df1K1 ARG 97 HB3 0.03 0.00 -0.09 -0.04 1.80 1.71 3df1K1 ARG 97 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 3df1K1 ARG 97 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 3df1K1 ARG 97 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 3df1K1 ARG 97 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 3df1K1 ALA 98 H 0.05 0.37 -0.48 -0.55 8.40 7.79 3df1K1 ALA 98 HA 0.06 -0.01 0.30 -0.75 4.34 3.93 3df1K1 ALA 98 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 3df1K1 LEU 99 H 0.07 0.44 0.00 -0.55 8.37 8.34 3df1K1 LEU 99 HA 0.20 0.02 0.43 -0.75 4.35 4.25 3df1K1 LEU 99 HB2 0.07 0.07 0.14 -0.04 1.64 1.88 3df1K1 LEU 99 HB3 0.15 0.02 -0.12 -0.04 1.64 1.65 3df1K1 LEU 99 HG 0.21 -0.03 -0.07 -0.04 1.64 1.71 3df1K1 LEU 99 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.89 3df1K1 LEU 99 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3df1K1 ASN 100 H 0.07 0.62 -0.03 -0.55 8.53 8.64 3df1K1 ASN 100 HA 0.08 0.16 0.28 -0.75 4.76 4.53 3df1K1 ASN 100 HB2 0.04 -0.09 -0.04 -0.04 2.88 2.74 3df1K1 ASN 100 HB3 0.04 -0.03 -0.13 -0.04 2.79 2.63 3df1K1 ASN 100 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 3df1K1 ASN 100 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.64 3df1K1 ALA 101 H 0.05 0.53 -0.58 -0.55 8.40 7.86 3df1K1 ALA 101 HA 0.02 0.08 0.75 -0.75 4.34 4.44 3df1K1 ALA 101 HB3 0.03 -0.03 0.05 -0.04 1.41 1.41 3df1K1 ALA 102 H 0.06 0.34 -0.10 -0.55 8.40 8.15 3df1K1 ALA 102 HA -0.03 0.01 0.49 -0.75 4.34 4.07 3df1K1 ALA 102 HB3 0.00 -0.01 0.20 -0.04 1.41 1.56 3df1K1 GLY 103 H -0.00 0.21 -1.19 -0.55 8.43 6.91 3df1K1 GLY 103 HA2 -0.02 -0.03 0.24 -0.51 4.01 3.70 3df1K1 GLY 103 HA3 -0.09 0.07 0.49 -0.51 4.01 3.97 3df1K1 PHE 104 H -0.02 0.14 -0.85 -0.55 8.34 7.06 3df1K1 PHE 104 HA 0.01 0.16 0.34 -0.75 4.62 4.37 3df1K1 PHE 104 HB2 0.01 0.09 -0.11 -0.04 3.15 3.10 3df1K1 PHE 104 HB3 0.01 -0.06 -0.28 -0.04 3.06 2.69 3df1K1 PHE 104 HD2 0.01 0.10 -0.15 -0.04 7.28 7.20 3df1K1 PHE 104 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.12 3df1K1 PHE 104 HZ 0.01 -0.06 -0.31 -0.04 7.32 6.91 3df1K1 ARG 105 H 0.17 0.37 0.36 -0.55 8.46 8.81 3df1K1 ARG 105 HA 0.07 0.00 0.49 -0.75 4.34 4.14 3df1K1 ARG 105 HB2 0.06 0.03 0.17 -0.04 1.90 2.11 3df1K1 ARG 105 HB3 0.07 -0.08 0.17 -0.04 1.80 1.92 3df1K1 ARG 105 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 3df1K1 ARG 105 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 3df1K1 ARG 105 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 3df1K1 ARG 105 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 3df1K1 ILE 106 H 0.04 0.07 0.21 -0.55 8.25 8.03 3df1K1 ILE 106 HA 0.01 0.20 0.51 -0.75 4.18 4.15 3df1K1 ILE 106 HB 0.03 0.07 0.10 -0.04 1.89 2.05 3df1K1 ILE 106 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.39 3df1K1 ILE 106 HG13 -0.00 -0.57 0.05 -0.04 1.21 0.65 3df1K1 ILE 106 HG23 0.01 0.00 -0.12 -0.04 0.93 0.79 3df1K1 ILE 106 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.77 3df1K1 THR 107 H -0.01 0.03 0.00 -0.55 8.28 7.75 3df1K1 THR 107 HA 0.00 0.11 0.51 -0.75 4.39 4.25 3df1K1 THR 107 HB -0.01 -0.04 -0.00 -0.04 4.32 4.23 3df1K1 THR 107 HG23 0.00 0.09 0.01 -0.04 1.22 1.28 3df1K1 ASN 108 H -0.02 0.19 0.15 -0.55 8.53 8.30 3df1K1 ASN 108 HA -0.01 0.22 1.05 -0.75 4.76 5.26 3df1K1 ASN 108 HB2 -0.02 -0.05 0.16 -0.04 2.88 2.93 3df1K1 ASN 108 HB3 -0.01 0.07 0.01 -0.04 2.79 2.81 3df1K1 ASN 108 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 3df1K1 ASN 108 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 3df1K1 ILE 109 H -0.01 0.22 0.16 -0.55 8.25 8.07 3df1K1 ILE 109 HA -0.03 0.07 0.88 -0.75 4.18 4.35 3df1K1 ILE 109 HB -0.01 0.02 0.12 -0.04 1.89 1.98 3df1K1 ILE 109 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 3df1K1 ILE 109 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.13 3df1K1 ILE 109 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 3df1K1 ILE 109 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 3df1K1 THR 110 H -0.03 0.72 0.41 -0.55 8.28 8.84 3df1K1 THR 110 HA -0.01 0.16 0.98 -0.75 4.39 4.77 3df1K1 THR 110 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 3df1K1 THR 110 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 3df1K1 ASP 111 H -0.00 0.20 0.15 -0.55 8.40 8.19 3df1K1 ASP 111 HA -0.01 0.25 1.07 -0.75 4.63 5.19 3df1K1 ASP 111 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 3df1K1 ASP 111 HB3 -0.00 0.01 0.26 -0.04 2.70 2.93 3df1K1 VAL 112 H 0.01 0.31 0.16 -0.55 8.24 8.16 3df1K1 VAL 112 HA 0.02 0.11 0.47 -0.75 4.13 3.97 3df1K1 VAL 112 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 3df1K1 VAL 112 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 3df1K1 VAL 112 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 3df1K1 THR 113 H -0.00 0.11 -0.41 -0.55 8.28 7.43 3df1K1 THR 113 HA -0.01 -0.06 0.47 -0.75 4.39 4.04 3df1K1 THR 113 HB -0.01 0.07 0.08 -0.04 4.32 4.41 3df1K1 THR 113 HG23 -0.03 0.05 -0.04 -0.04 1.22 1.16 3df1K1 PRO 114 HA 0.01 0.06 0.50 -0.51 4.44 4.50 3df1K1 PRO 114 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 3df1K1 PRO 114 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 3df1K1 PRO 114 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 3df1K1 PRO 114 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 3df1K1 PRO 114 HD2 -0.02 -0.06 0.24 -0.04 3.68 3.80 3df1K1 PRO 114 HD3 0.01 0.19 0.20 -0.04 3.65 4.02 3df1K1 ILE 115 H 0.01 0.14 0.06 -0.55 8.25 7.91 3df1K1 ILE 115 HA 0.03 0.17 0.76 -0.75 4.18 4.39 3df1K1 ILE 115 HB 0.10 -0.03 0.05 -0.04 1.89 1.97 3df1K1 ILE 115 HG12 0.05 -0.00 -0.02 -0.04 1.49 1.47 3df1K1 ILE 115 HG13 0.03 0.15 -0.16 -0.04 1.21 1.19 3df1K1 ILE 115 HG23 0.03 0.03 -0.05 -0.04 0.93 0.89 3df1K1 ILE 115 HD13 0.10 -0.02 0.09 -0.04 0.88 1.01 3df1K1 PRO 116 HA -0.06 0.05 0.52 -0.51 4.44 4.44 3df1K1 PRO 116 HB2 0.01 -0.11 0.02 -0.04 2.28 2.16 3df1K1 PRO 116 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 3df1K1 PRO 116 HG2 0.03 0.02 0.17 -0.04 2.03 2.21 3df1K1 PRO 116 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 3df1K1 PRO 116 HD2 0.03 0.18 0.16 -0.04 3.68 4.01 3df1K1 PRO 116 HD3 0.01 0.12 -0.03 -0.04 3.65 3.71 3df1K1 HIS 117 H -0.10 0.16 0.09 -0.55 8.41 8.02 3df1K1 HIS 117 HA 0.00 0.13 0.51 -0.75 4.63 4.51 3df1K1 HIS 117 HB2 0.00 0.00 0.17 -0.04 3.26 3.40 3df1K1 HIS 117 HB3 0.00 0.02 0.19 -0.04 3.20 3.37 3df1K1 HIS 117 HD2 0.00 -0.01 0.05 -0.04 6.97 6.96 3df1K1 HIS 117 HE1 0.00 0.04 0.05 -0.04 7.75 7.79 3df1K1 ASN 118 H 0.07 0.46 -0.74 -0.55 8.53 7.77 3df1K1 ASN 118 HA 0.03 -0.00 0.29 -0.75 4.76 4.32 3df1K1 ASN 118 HB2 0.04 0.22 -0.06 -0.04 2.88 3.03 3df1K1 ASN 118 HB3 0.03 -0.00 0.09 -0.04 2.79 2.86 3df1K1 ASN 118 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.97 3df1K1 ASN 118 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 3df1K1 GLY 119 H 0.02 0.08 0.00 -0.55 8.43 7.98 3df1K1 GLY 119 HA2 0.01 0.23 0.79 -0.51 4.01 4.52 3df1K1 GLY 119 HA3 0.00 -0.04 0.23 -0.51 4.01 3.69 3df1K1 CYS 120 H 0.00 0.04 0.13 -0.55 8.50 8.13 3df1K1 CYS 120 HA 0.00 0.16 0.69 -0.75 4.58 4.68 3df1K1 CYS 120 HB2 0.00 -0.04 0.06 -0.04 2.97 2.95 3df1K1 CYS 120 HB3 0.00 0.07 -0.05 -0.04 2.97 2.96 3df1K1 ARG 121 H 0.00 0.14 0.12 -0.55 8.46 8.17 3df1K1 ARG 121 HA 0.01 0.18 0.76 -0.75 4.34 4.53 3df1K1 ARG 121 HB2 0.00 -0.00 0.04 -0.04 1.90 1.91 3df1K1 ARG 121 HB3 0.00 -0.06 0.16 -0.04 1.80 1.87 3df1K1 ARG 121 HG2 0.01 0.17 -0.07 -0.04 1.67 1.73 3df1K1 ARG 121 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 3df1K1 ARG 121 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 3df1K1 ARG 121 HD3 0.00 0.06 -0.12 -0.04 3.22 3.12 3df1K1 PRO 122 HA 0.01 0.03 0.40 -0.51 4.44 4.37 3df1K1 PRO 122 HB2 0.01 0.14 0.02 -0.04 2.28 2.41 3df1K1 PRO 122 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 3df1K1 PRO 122 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 3df1K1 PRO 122 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3df1K1 PRO 122 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 3df1K1 PRO 122 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 3df1K1 PRO 123 HA 0.00 0.04 0.51 -0.51 4.44 4.48 3df1K1 PRO 123 HB2 0.00 -0.04 -0.08 -0.04 2.28 2.12 3df1K1 PRO 123 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3df1K1 PRO 123 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 3df1K1 PRO 123 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 3df1K1 PRO 123 HD2 0.01 0.07 0.20 -0.04 3.68 3.93 3df1K1 PRO 123 HD3 0.01 0.12 0.17 -0.04 3.65 3.90 3df1K1 LYS 124 H 0.00 0.04 0.12 -0.55 8.42 8.03 3df1K1 LYS 124 HA -0.00 0.11 0.40 -0.75 4.32 4.07 3df1K1 LYS 124 HB2 -0.00 -0.22 0.23 -0.04 1.87 1.84 3df1K1 LYS 124 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 3df1K1 LYS 124 HG2 0.00 0.00 0.12 -0.04 1.46 1.54 3df1K1 LYS 124 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 3df1K1 LYS 124 HD2 -0.00 0.06 0.03 -0.04 1.69 1.74 3df1K1 LYS 124 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 3df1K1 LYS 124 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 3df1K1 LYS 124 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 3df1K1 LYS 125 H -0.00 -0.03 0.03 -0.55 8.42 7.87 3df1K1 LYS 125 HA -0.01 -0.04 0.25 -0.75 4.32 3.77 3df1K1 LYS 125 HB2 -0.00 0.23 -0.49 -0.04 1.87 1.56 3df1K1 LYS 125 HB3 -0.01 -0.20 0.15 -0.04 1.79 1.69 3df1K1 LYS 125 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 3df1K1 LYS 125 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.32 3df1K1 LYS 125 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 3df1K1 LYS 125 HD3 0.00 0.04 -0.13 -0.04 1.68 1.56 3df1K1 LYS 125 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.97 3df1K1 LYS 125 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 3df1K1 ARG 126 H -0.01 0.02 0.10 -0.55 8.46 8.01 3df1K1 ARG 126 HA -0.02 -0.11 0.39 -0.75 4.34 3.84 3df1K1 ARG 126 HB2 -0.02 0.22 -0.01 -0.04 1.90 2.05 3df1K1 ARG 126 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 3df1K1 ARG 126 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.60 3df1K1 ARG 126 HG3 -0.04 0.04 0.01 -0.04 1.67 1.64 3df1K1 ARG 126 HD2 -0.06 0.00 0.03 -0.04 3.22 3.16 3df1K1 ARG 126 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 3df1K1 ARG 127 H -0.01 0.05 -0.10 -0.55 8.46 7.84 3df1K1 ARG 127 HA -0.01 0.12 0.53 -0.75 4.34 4.22 3df1K1 ARG 127 HB2 -0.01 0.28 -0.35 -0.04 1.90 1.78 3df1K1 ARG 127 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.66 3df1K1 ARG 127 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.60 3df1K1 ARG 127 HG3 -0.01 0.04 0.01 -0.04 1.67 1.68 3df1K1 ARG 127 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.22 3df1K1 ARG 127 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 3df1K1 VAL 128 H -0.01 0.15 -0.03 -0.55 8.24 7.79 3df1K1 VAL 128 HA -0.01 0.23 0.49 -0.75 4.13 4.08 3df1K1 VAL 128 HB -0.01 0.03 0.06 -0.04 2.12 2.16 3df1K1 VAL 128 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 3df1K1 VAL 128 HG23 -0.02 -0.04 -0.05 -0.04 0.95 0.80