============================================================================= 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 30.849 168.731 -47.684 -99.200 -91.000 HIS 12 0.900 34.135 162.359 -54.845 -99.200 -91.000 PHE 15 1.000 36.592 151.157 -55.227 -99.200 -91.000 TRP 32 1.040 39.595 173.188 -53.910 -99.200 -91.000 TRP6 32 1.020 41.164 171.945 -55.169 -99.200 -91.000 PHE 40 1.000 51.006 161.022 -52.764 -99.200 -91.000 PHE 49 1.000 52.100 159.427 -47.565 -99.200 -91.000 TYR 65 0.840 38.072 181.323 -44.953 -99.200 -91.000 PHE 93 1.000 40.944 171.771 -38.525 -99.200 -91.000 HIS 106 0.900 16.582 153.697 -50.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qanK1 ARG 12 HA -0.14 -0.02 0.22 -0.75 4.34 3.64 2qanK1 ARG 12 HB2 -0.85 -0.20 0.12 -0.04 1.90 0.93 2qanK1 ARG 12 HB3 -0.38 0.00 0.00 -0.04 1.80 1.39 2qanK1 ARG 12 HG2 -0.20 -0.01 0.05 -0.04 1.67 1.47 2qanK1 ARG 12 HG3 -0.32 0.12 0.04 -0.04 1.67 1.47 2qanK1 ARG 12 HD2 -0.18 0.03 -0.02 -0.04 3.22 3.02 2qanK1 ARG 12 HD3 -0.95 -0.04 -0.03 -0.04 3.22 2.15 2qanK1 LYS 13 H -0.25 -0.15 0.19 -0.55 8.42 7.66 2qanK1 LYS 13 HA -0.01 0.19 0.79 -0.75 4.32 4.53 2qanK1 LYS 13 HB2 0.20 -0.08 -0.03 -0.04 1.87 1.92 2qanK1 LYS 13 HB3 0.09 -0.00 0.01 -0.04 1.79 1.85 2qanK1 LYS 13 HG2 0.04 0.09 -0.10 -0.04 1.46 1.45 2qanK1 LYS 13 HG3 -0.02 -0.07 -0.41 -0.04 1.46 0.93 2qanK1 LYS 13 HD2 0.37 -0.05 -0.04 -0.04 1.69 1.93 2qanK1 LYS 13 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.73 2qanK1 LYS 13 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 2qanK1 LYS 13 HE3 0.33 0.02 -0.05 -0.04 2.99 3.25 2qanK1 GLN 14 H -0.05 -0.12 0.17 -0.55 8.47 7.93 2qanK1 GLN 14 HA 0.06 0.35 0.36 -0.75 4.36 4.37 2qanK1 GLN 14 HB2 0.02 0.19 0.05 -0.04 2.15 2.37 2qanK1 GLN 14 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2qanK1 GLN 14 HG2 -0.03 -0.02 -0.20 -0.04 2.40 2.11 2qanK1 GLN 14 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.21 2qanK1 GLN 14 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 2qanK1 GLN 14 HE22 -0.04 0.09 -0.05 -0.04 7.69 7.65 2qanK1 VAL 15 H 0.19 0.26 0.14 -0.55 8.24 8.27 2qanK1 VAL 15 HA 0.08 0.20 0.61 -0.75 4.13 4.26 2qanK1 VAL 15 HB 0.11 -0.03 0.00 -0.04 2.12 2.16 2qanK1 VAL 15 HG13 0.04 -0.10 -0.08 -0.04 0.97 0.79 2qanK1 VAL 15 HG23 0.16 -0.01 -0.03 -0.04 0.95 1.03 2qanK1 SER 16 H 0.11 0.15 -0.33 -0.55 8.46 7.84 2qanK1 SER 16 HA 0.09 0.28 0.66 -0.75 4.49 4.76 2qanK1 SER 16 HB2 0.05 0.23 -0.04 -0.04 3.95 4.15 2qanK1 SER 16 HB3 0.05 -0.12 0.18 -0.04 3.93 4.00 2qanK1 ASP 17 H 0.06 0.13 -0.98 -0.55 8.40 7.06 2qanK1 ASP 17 HA 0.05 0.59 0.67 -0.75 4.63 5.19 2qanK1 ASP 17 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 2qanK1 ASP 17 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 2qanK1 GLY 18 H -0.00 0.33 0.16 -0.55 8.43 8.37 2qanK1 GLY 18 HA2 -0.00 0.00 0.82 -0.51 4.01 4.32 2qanK1 GLY 18 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 2qanK1 VAL 19 H -0.03 1.02 0.33 -0.55 8.24 9.01 2qanK1 VAL 19 HA -0.11 0.11 0.95 -0.75 4.13 4.33 2qanK1 VAL 19 HB -0.28 -0.07 -0.05 -0.04 2.12 1.67 2qanK1 VAL 19 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 2qanK1 VAL 19 HG23 0.01 0.06 -0.14 -0.04 0.95 0.85 2qanK1 ALA 20 H -0.21 0.13 -0.03 -0.55 8.40 7.75 2qanK1 ALA 20 HA -0.08 0.25 1.03 -0.75 4.34 4.79 2qanK1 ALA 20 HB3 -0.14 0.02 0.01 -0.04 1.41 1.26 2qanK1 HIS 21 H 0.09 0.55 0.28 -0.55 8.41 8.79 2qanK1 HIS 21 HA -0.01 0.21 0.78 -0.75 4.63 4.86 2qanK1 HIS 21 HB2 0.00 -0.04 0.18 -0.04 3.26 3.36 2qanK1 HIS 21 HB3 0.01 0.00 0.03 -0.04 3.20 3.20 2qanK1 HIS 21 HD2 -0.02 0.08 -0.09 -0.04 6.97 6.90 2qanK1 HIS 21 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.63 2qanK1 ILE 22 H 0.06 0.50 0.42 -0.55 8.25 8.68 2qanK1 ILE 22 HA 0.07 0.21 1.12 -0.75 4.18 4.83 2qanK1 ILE 22 HB -0.00 -0.05 0.26 -0.04 1.89 2.05 2qanK1 ILE 22 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.22 2qanK1 ILE 22 HG13 -0.00 0.03 -0.64 -0.04 1.21 0.55 2qanK1 ILE 22 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 2qanK1 ILE 22 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.62 2qanK1 HIS 23 H 0.13 0.69 0.28 -0.55 8.41 8.96 2qanK1 HIS 23 HA -0.01 0.20 0.82 -0.75 4.63 4.89 2qanK1 HIS 23 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 2qanK1 HIS 23 HB3 -0.02 -0.23 0.34 -0.04 3.20 3.26 2qanK1 HIS 23 HD2 -0.03 0.02 -0.04 -0.04 6.97 6.88 2qanK1 HIS 23 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 2qanK1 ALA 24 H -0.13 0.54 0.15 -0.55 8.40 8.41 2qanK1 ALA 24 HA -0.04 0.06 0.57 -0.75 4.34 4.18 2qanK1 ALA 24 HB3 -0.10 0.09 0.01 -0.04 1.41 1.36 2qanK1 SER 25 H -0.02 0.29 -0.26 -0.55 8.46 7.92 2qanK1 SER 25 HA -0.11 0.00 0.37 -0.75 4.49 4.00 2qanK1 SER 25 HB2 0.09 -0.07 0.10 -0.04 3.95 4.03 2qanK1 SER 25 HB3 0.17 0.03 0.05 -0.04 3.93 4.14 2qanK1 PHE 26 H 0.11 0.09 0.15 -0.55 8.34 8.13 2qanK1 PHE 26 HA -0.01 0.10 0.33 -0.75 4.62 4.29 2qanK1 PHE 26 HB2 -0.01 -0.05 0.16 -0.04 3.15 3.21 2qanK1 PHE 26 HB3 -0.00 0.02 0.01 -0.04 3.06 3.04 2qanK1 PHE 26 HD2 -0.01 0.03 0.12 -0.04 7.28 7.38 2qanK1 PHE 26 HE2 -0.01 0.01 0.08 -0.04 7.38 7.42 2qanK1 PHE 26 HZ -0.01 0.01 0.07 -0.04 7.32 7.35 2qanK1 ASN 27 H 0.12 -0.14 -0.49 -0.55 8.53 7.47 2qanK1 ASN 27 HA 0.09 0.26 0.98 -0.75 4.76 5.34 2qanK1 ASN 27 HB2 0.07 -0.06 -0.01 -0.04 2.88 2.84 2qanK1 ASN 27 HB3 0.05 -0.01 -0.03 -0.04 2.79 2.76 2qanK1 ASN 27 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 2qanK1 ASN 27 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.71 2qanK1 ASN 28 H 0.07 -0.04 -0.02 -0.55 8.53 8.00 2qanK1 ASN 28 HA 0.06 0.28 0.79 -0.75 4.76 5.14 2qanK1 ASN 28 HB2 0.06 -0.01 -0.15 -0.04 2.88 2.73 2qanK1 ASN 28 HB3 0.07 0.01 -0.03 -0.04 2.79 2.79 2qanK1 ASN 28 HD21 0.06 -0.11 0.00 -0.04 7.03 6.94 2qanK1 ASN 28 HD22 0.04 0.08 -0.04 -0.04 7.74 7.77 2qanK1 THR 29 H 0.07 -0.03 0.12 -0.55 8.28 7.89 2qanK1 THR 29 HA 0.06 0.53 0.88 -0.75 4.39 5.10 2qanK1 THR 29 HB 0.04 -0.16 0.11 -0.04 4.32 4.27 2qanK1 THR 29 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 2qanK1 ILE 30 H 0.11 0.38 0.27 -0.55 8.25 8.46 2qanK1 ILE 30 HA 0.12 0.14 1.27 -0.75 4.18 4.95 2qanK1 ILE 30 HB 0.07 0.15 0.05 -0.04 1.89 2.12 2qanK1 ILE 30 HG12 0.02 -0.03 0.16 -0.04 1.49 1.61 2qanK1 ILE 30 HG13 0.03 0.01 -0.11 -0.04 1.21 1.09 2qanK1 ILE 30 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.79 2qanK1 ILE 30 HD13 -0.25 0.01 -0.06 -0.04 0.88 0.54 2qanK1 VAL 31 H 0.15 0.60 0.30 -0.55 8.24 8.74 2qanK1 VAL 31 HA 0.09 0.32 1.17 -0.75 4.13 4.95 2qanK1 VAL 31 HB 0.05 0.05 -0.07 -0.04 2.12 2.11 2qanK1 VAL 31 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 2qanK1 VAL 31 HG23 0.08 -0.04 -0.07 -0.04 0.95 0.87 2qanK1 THR 32 H 0.11 0.67 0.32 -0.55 8.28 8.83 2qanK1 THR 32 HA 0.20 0.17 1.24 -0.75 4.39 5.24 2qanK1 THR 32 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 2qanK1 THR 32 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.03 2qanK1 ILE 33 H 0.08 0.81 0.45 -0.55 8.25 9.05 2qanK1 ILE 33 HA 0.01 0.30 1.11 -0.75 4.18 4.84 2qanK1 ILE 33 HB -0.03 -0.05 0.15 -0.04 1.89 1.91 2qanK1 ILE 33 HG12 -0.00 -0.03 -0.17 -0.04 1.49 1.25 2qanK1 ILE 33 HG13 -0.07 -0.01 -0.15 -0.04 1.21 0.94 2qanK1 ILE 33 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.69 2qanK1 ILE 33 HD13 -0.13 0.02 -0.17 -0.04 0.88 0.56 2qanK1 THR 34 H 0.02 0.64 0.33 -0.55 8.28 8.72 2qanK1 THR 34 HA -0.05 0.02 0.80 -0.75 4.39 4.40 2qanK1 THR 34 HB 0.02 -0.08 -0.29 -0.04 4.32 3.92 2qanK1 THR 34 HG23 0.17 0.01 -0.22 -0.04 1.22 1.14 2qanK1 ASP 35 H -0.03 0.33 0.15 -0.55 8.40 8.30 2qanK1 ASP 35 HA -0.00 0.13 0.49 -0.75 4.63 4.49 2qanK1 ASP 35 HB2 0.02 0.07 0.19 -0.04 2.71 2.95 2qanK1 ASP 35 HB3 0.01 0.11 0.16 -0.04 2.70 2.93 2qanK1 ARG 36 H 0.01 0.32 0.24 -0.55 8.46 8.47 2qanK1 ARG 36 HA 0.01 0.08 0.31 -0.75 4.34 3.98 2qanK1 ARG 36 HB2 0.01 0.03 0.09 -0.04 1.90 1.98 2qanK1 ARG 36 HB3 0.01 0.03 0.15 -0.04 1.80 1.94 2qanK1 ARG 36 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2qanK1 ARG 36 HG3 0.01 0.15 0.07 -0.04 1.67 1.86 2qanK1 ARG 36 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2qanK1 ARG 36 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2qanK1 GLN 37 H 0.02 -0.13 -1.11 -0.55 8.47 6.70 2qanK1 GLN 37 HA 0.02 0.20 0.71 -0.75 4.36 4.53 2qanK1 GLN 37 HB2 0.01 -0.17 0.06 -0.04 2.15 2.02 2qanK1 GLN 37 HB3 0.01 0.05 0.00 -0.04 2.02 2.05 2qanK1 GLN 37 HG2 0.02 -0.08 -0.06 -0.04 2.40 2.23 2qanK1 GLN 37 HG3 0.02 0.05 -0.01 -0.04 2.39 2.40 2qanK1 GLN 37 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 2qanK1 GLN 37 HE22 0.02 -0.05 -0.11 -0.04 7.69 7.50 2qanK1 GLY 38 H 0.02 0.12 -0.06 -0.55 8.43 7.97 2qanK1 GLY 38 HA2 0.04 0.05 0.19 -0.51 4.01 3.77 2qanK1 GLY 38 HA3 0.00 0.21 0.70 -0.51 4.01 4.41 2qanK1 ASN 39 H 0.01 0.04 -0.05 -0.55 8.53 7.98 2qanK1 ASN 39 HA -0.01 0.07 0.39 -0.75 4.76 4.46 2qanK1 ASN 39 HB2 0.01 -0.10 0.17 -0.04 2.88 2.91 2qanK1 ASN 39 HB3 0.01 0.13 0.02 -0.04 2.79 2.91 2qanK1 ASN 39 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2qanK1 ASN 39 HD22 0.01 0.05 -0.01 -0.04 7.74 7.76 2qanK1 ALA 40 H -0.01 0.14 0.26 -0.55 8.40 8.25 2qanK1 ALA 40 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2qanK1 ALA 40 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2qanK1 LEU 41 H -0.07 0.56 0.66 -0.55 8.37 8.97 2qanK1 LEU 41 HA -0.27 0.10 0.69 -0.75 4.35 4.12 2qanK1 LEU 41 HB2 -0.29 0.03 0.07 -0.04 1.64 1.41 2qanK1 LEU 41 HB3 -1.07 -0.02 0.10 -0.04 1.64 0.61 2qanK1 LEU 41 HG -0.14 -0.11 0.19 -0.04 1.64 1.54 2qanK1 LEU 41 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 2qanK1 LEU 41 HD23 -0.24 -0.00 0.01 -0.04 0.89 0.62 2qanK1 GLY 42 H -0.02 0.50 0.34 -0.55 8.43 8.70 2qanK1 GLY 42 HA2 -0.01 0.09 0.47 -0.51 4.01 4.05 2qanK1 GLY 42 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 2qanK1 TRP 43 H -0.37 0.28 0.23 -0.55 7.97 7.56 2qanK1 TRP 43 HA -0.01 0.22 1.05 -0.75 4.62 5.12 2qanK1 TRP 43 HB2 -0.02 0.02 0.04 -0.04 3.23 3.23 2qanK1 TRP 43 HB3 -0.02 -0.04 -0.12 -0.04 3.23 3.01 2qanK1 TRP 43 HD1 -0.02 -0.01 -0.13 -0.04 7.22 7.02 2qanK1 TRP 43 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 2qanK1 TRP 43 HE3 -0.01 0.03 -0.46 -0.04 7.59 7.11 2qanK1 TRP 43 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 2qanK1 TRP 43 HZ3 -0.01 -0.10 -0.16 -0.04 7.13 6.81 2qanK1 TRP 43 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 2qanK1 ALA 44 H 0.39 0.63 0.36 -0.55 8.40 9.23 2qanK1 ALA 44 HA -0.06 0.11 0.65 -0.75 4.34 4.29 2qanK1 ALA 44 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2qanK1 THR 45 H 0.18 0.29 0.17 -0.55 8.28 8.37 2qanK1 THR 45 HA 0.17 0.19 1.11 -0.75 4.39 5.11 2qanK1 THR 45 HB 0.25 0.07 -0.12 -0.04 4.32 4.49 2qanK1 THR 45 HG23 0.30 -0.04 -0.05 -0.04 1.22 1.38 2qanK1 ALA 46 H 0.10 0.56 0.25 -0.55 8.40 8.77 2qanK1 ALA 46 HA 0.13 0.15 0.39 -0.75 4.34 4.26 2qanK1 ALA 46 HB3 0.10 -0.04 0.10 -0.04 1.41 1.53 2qanK1 GLY 47 H 0.10 0.01 0.04 -0.55 8.43 8.03 2qanK1 GLY 47 HA2 0.14 0.24 0.33 -0.51 4.01 4.21 2qanK1 GLY 47 HA3 0.09 -0.04 0.27 -0.51 4.01 3.81 2qanK1 GLY 48 H 0.09 -0.07 -0.70 -0.55 8.43 7.21 2qanK1 GLY 48 HA2 0.04 0.09 0.48 -0.51 4.01 4.11 2qanK1 GLY 48 HA3 0.09 -0.05 0.22 -0.51 4.01 3.76 2qanK1 SER 49 H -0.01 0.50 -0.31 -0.55 8.46 8.10 2qanK1 SER 49 HA -0.13 0.08 0.62 -0.75 4.49 4.31 2qanK1 SER 49 HB2 -0.09 0.08 0.19 -0.04 3.95 4.09 2qanK1 SER 49 HB3 -0.18 -0.08 0.13 -0.04 3.93 3.75 2qanK1 GLY 50 H -0.15 0.30 -0.64 -0.55 8.43 7.39 2qanK1 GLY 50 HA2 -0.19 -0.03 0.24 -0.51 4.01 3.52 2qanK1 GLY 50 HA3 -0.51 0.06 0.84 -0.51 4.01 3.89 2qanK1 PHE 51 H -0.72 0.11 0.08 -0.55 8.34 7.25 2qanK1 PHE 51 HA 0.01 -0.07 0.33 -0.75 4.62 4.14 2qanK1 PHE 51 HB2 0.01 -0.09 -0.23 -0.04 3.15 2.81 2qanK1 PHE 51 HB3 0.03 -0.01 0.06 -0.04 3.06 3.09 2qanK1 PHE 51 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 2qanK1 PHE 51 HE2 -0.30 -0.01 -0.08 -0.04 7.38 6.95 2qanK1 PHE 51 HZ -0.52 0.03 0.00 -0.04 7.32 6.79 2qanK1 ARG 52 H 0.14 0.03 0.15 -0.55 8.46 8.23 2qanK1 ARG 52 HA 0.12 0.31 0.96 -0.75 4.34 4.97 2qanK1 ARG 52 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 2qanK1 ARG 52 HB3 0.05 -0.12 0.17 -0.04 1.80 1.87 2qanK1 ARG 52 HG2 0.05 0.04 -0.12 -0.04 1.67 1.60 2qanK1 ARG 52 HG3 0.04 -0.04 0.00 -0.04 1.67 1.63 2qanK1 ARG 52 HD2 0.07 0.08 0.08 -0.04 3.22 3.41 2qanK1 ARG 52 HD3 0.03 0.20 0.02 -0.04 3.22 3.43 2qanK1 GLY 53 H 0.06 0.19 0.13 -0.55 8.43 8.25 2qanK1 GLY 53 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 2qanK1 GLY 53 HA3 0.04 -0.01 0.39 -0.51 4.01 3.91 2qanK1 SER 54 H 0.03 0.10 0.21 -0.55 8.46 8.26 2qanK1 SER 54 HA 0.02 0.10 0.42 -0.75 4.49 4.27 2qanK1 SER 54 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2qanK1 SER 54 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 2qanK1 ARG 55 H 0.03 0.22 0.01 -0.55 8.46 8.17 2qanK1 ARG 55 HA -0.07 0.08 0.41 -0.75 4.34 4.00 2qanK1 ARG 55 HB2 0.05 -0.02 0.11 -0.04 1.90 2.00 2qanK1 ARG 55 HB3 0.04 0.00 -0.10 -0.04 1.80 1.71 2qanK1 ARG 55 HG2 -0.03 0.00 0.03 -0.04 1.67 1.64 2qanK1 ARG 55 HG3 0.06 0.01 0.01 -0.04 1.67 1.72 2qanK1 ARG 55 HD2 -0.43 0.03 -0.06 -0.04 3.22 2.72 2qanK1 ARG 55 HD3 -0.58 -0.03 0.02 -0.04 3.22 2.60 2qanK1 LYS 56 H 0.04 0.27 -0.76 -0.55 8.42 7.41 2qanK1 LYS 56 HA -0.01 0.04 0.17 -0.75 4.32 3.77 2qanK1 LYS 56 HB2 0.18 -0.03 -0.07 -0.04 1.87 1.91 2qanK1 LYS 56 HB3 0.14 -0.14 -0.31 -0.04 1.79 1.44 2qanK1 LYS 56 HG2 0.07 -0.20 -0.10 -0.04 1.46 1.19 2qanK1 LYS 56 HG3 0.05 0.28 -0.30 -0.04 1.46 1.45 2qanK1 LYS 56 HD2 0.06 0.25 -0.02 -0.04 1.69 1.94 2qanK1 LYS 56 HD3 0.09 -0.20 0.01 -0.04 1.68 1.54 2qanK1 LYS 56 HE2 0.06 -0.13 -0.06 -0.04 2.99 2.82 2qanK1 LYS 56 HE3 0.06 -0.03 0.01 -0.04 2.99 3.00 2qanK1 SER 57 H -0.02 0.30 -0.54 -0.55 8.46 7.65 2qanK1 SER 57 HA 0.01 0.16 0.59 -0.75 4.49 4.49 2qanK1 SER 57 HB2 0.04 0.13 0.13 -0.04 3.95 4.20 2qanK1 SER 57 HB3 0.02 -0.01 0.13 -0.04 3.93 4.04 2qanK1 THR 58 H -0.12 0.24 -0.53 -0.55 8.28 7.33 2qanK1 THR 58 HA -0.02 0.25 0.88 -0.75 4.39 4.76 2qanK1 THR 58 HB -0.02 -0.07 0.14 -0.04 4.32 4.34 2qanK1 THR 58 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 2qanK1 PRO 59 HA 0.01 -0.07 0.47 -0.51 4.44 4.34 2qanK1 PRO 59 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 2qanK1 PRO 59 HB3 0.02 -0.01 0.19 -0.04 2.02 2.17 2qanK1 PRO 59 HG2 0.05 -0.06 0.15 -0.04 2.03 2.13 2qanK1 PRO 59 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 2qanK1 PRO 59 HD2 0.01 0.15 0.25 -0.04 3.68 4.06 2qanK1 PRO 59 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 2qanK1 PHE 60 H 0.13 0.18 -0.09 -0.55 8.34 8.01 2qanK1 PHE 60 HA -0.01 0.05 0.36 -0.75 4.62 4.27 2qanK1 PHE 60 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 2qanK1 PHE 60 HB3 -0.14 0.00 0.05 -0.04 3.06 2.94 2qanK1 PHE 60 HD2 -0.03 -0.03 0.01 -0.04 7.28 7.19 2qanK1 PHE 60 HE2 0.16 0.02 -0.03 -0.04 7.38 7.49 2qanK1 PHE 60 HZ 0.15 0.05 -0.02 -0.04 7.32 7.45 2qanK1 ALA 61 H -0.25 0.10 -0.39 -0.55 8.40 7.32 2qanK1 ALA 61 HA -0.46 0.05 0.28 -0.75 4.34 3.46 2qanK1 ALA 61 HB3 -0.26 0.11 0.03 -0.04 1.41 1.25 2qanK1 ALA 62 H -0.03 0.31 -0.18 -0.55 8.40 7.95 2qanK1 ALA 62 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2qanK1 ALA 62 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 2qanK1 GLN 63 H 0.03 0.36 -0.35 -0.55 8.47 7.96 2qanK1 GLN 63 HA 0.06 -0.04 0.31 -0.75 4.36 3.94 2qanK1 GLN 63 HB2 0.13 -0.08 0.06 -0.04 2.15 2.22 2qanK1 GLN 63 HB3 0.21 0.24 0.22 -0.04 2.02 2.64 2qanK1 GLN 63 HG2 0.16 0.04 -0.25 -0.04 2.40 2.31 2qanK1 GLN 63 HG3 0.11 -0.07 -0.03 -0.04 2.39 2.35 2qanK1 GLN 63 HE21 0.13 -0.01 -0.04 -0.04 6.97 7.02 2qanK1 GLN 63 HE22 0.23 0.04 -0.07 -0.04 7.69 7.85 2qanK1 VAL 64 H -0.08 0.47 0.01 -0.55 8.24 8.09 2qanK1 VAL 64 HA 0.05 -0.01 0.33 -0.75 4.13 3.76 2qanK1 VAL 64 HB -0.20 -0.05 0.10 -0.04 2.12 1.93 2qanK1 VAL 64 HG13 -0.02 0.13 -0.02 -0.04 0.97 1.02 2qanK1 VAL 64 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.92 2qanK1 ALA 65 H 0.02 0.29 -0.64 -0.55 8.40 7.53 2qanK1 ALA 65 HA 0.02 0.07 0.41 -0.75 4.34 4.08 2qanK1 ALA 65 HB3 0.06 0.02 -0.14 -0.04 1.41 1.31 2qanK1 ALA 66 H 0.04 0.69 0.09 -0.55 8.40 8.68 2qanK1 ALA 66 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 2qanK1 ALA 66 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 2qanK1 GLU 67 H 0.06 0.45 -0.12 -0.55 8.60 8.44 2qanK1 GLU 67 HA 0.09 0.07 0.31 -0.75 4.29 4.00 2qanK1 GLU 67 HB2 0.06 0.00 -0.01 -0.04 2.09 2.09 2qanK1 GLU 67 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 2qanK1 GLU 67 HG2 0.05 0.11 0.03 -0.04 2.34 2.50 2qanK1 GLU 67 HG3 0.04 0.12 -0.08 -0.04 2.34 2.38 2qanK1 ARG 68 H 0.03 0.32 -0.53 -0.55 8.46 7.73 2qanK1 ARG 68 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 2qanK1 ARG 68 HB2 -0.02 0.15 0.20 -0.04 1.90 2.20 2qanK1 ARG 68 HB3 -0.01 0.11 0.21 -0.04 1.80 2.07 2qanK1 ARG 68 HG2 -0.07 -0.04 -0.08 -0.04 1.67 1.43 2qanK1 ARG 68 HG3 -0.05 -0.04 0.09 -0.04 1.67 1.63 2qanK1 ARG 68 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.14 2qanK1 ARG 68 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 2qanK1 CYS 69 H 0.03 0.54 -0.28 -0.55 8.50 8.23 2qanK1 CYS 69 HA -0.04 0.06 0.34 -0.75 4.58 4.19 2qanK1 CYS 69 HB2 0.04 -0.04 0.02 -0.04 2.97 2.95 2qanK1 CYS 69 HB3 0.03 0.20 0.13 -0.04 2.97 3.29 2qanK1 ALA 70 H 0.08 0.50 -0.06 -0.55 8.40 8.37 2qanK1 ALA 70 HA 0.18 -0.07 0.38 -0.75 4.34 4.07 2qanK1 ALA 70 HB3 0.29 0.07 0.06 -0.04 1.41 1.79 2qanK1 ASP 71 H 0.04 0.48 -0.33 -0.55 8.40 8.04 2qanK1 ASP 71 HA 0.03 0.02 0.32 -0.75 4.63 4.24 2qanK1 ASP 71 HB2 0.01 0.05 0.10 -0.04 2.71 2.84 2qanK1 ASP 71 HB3 -0.01 0.17 0.03 -0.04 2.70 2.85 2qanK1 ALA 72 H 0.04 0.17 -1.18 -0.55 8.40 6.88 2qanK1 ALA 72 HA 0.01 0.16 0.96 -0.75 4.34 4.72 2qanK1 ALA 72 HB3 -0.05 0.04 0.07 -0.04 1.41 1.42 2qanK1 VAL 73 H 0.06 0.43 0.20 -0.55 8.24 8.38 2qanK1 VAL 73 HA 0.13 0.13 0.53 -0.75 4.13 4.16 2qanK1 VAL 73 HB 0.01 -0.08 0.01 -0.04 2.12 2.02 2qanK1 VAL 73 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 2qanK1 VAL 73 HG23 0.09 0.07 -0.10 -0.04 0.95 0.97 2qanK1 LYS 74 H 0.13 0.71 -0.03 -0.55 8.42 8.68 2qanK1 LYS 74 HA 0.17 0.05 0.46 -0.75 4.32 4.25 2qanK1 LYS 74 HB2 0.07 0.31 0.10 -0.04 1.87 2.30 2qanK1 LYS 74 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 2qanK1 LYS 74 HG2 -0.16 0.06 0.07 -0.04 1.46 1.40 2qanK1 LYS 74 HG3 0.13 -0.07 0.02 -0.04 1.46 1.50 2qanK1 LYS 74 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 2qanK1 LYS 74 HD3 -0.09 -0.07 -0.01 -0.04 1.68 1.47 2qanK1 LYS 74 HE2 -0.42 -0.01 -0.01 -0.04 2.99 2.51 2qanK1 LYS 74 HE3 -0.21 0.02 0.09 -0.04 2.99 2.84 2qanK1 GLU 75 H 0.11 0.30 -0.53 -0.55 8.60 7.94 2qanK1 GLU 75 HA 0.02 0.08 0.43 -0.75 4.29 4.06 2qanK1 GLU 75 HB2 0.05 0.05 0.00 -0.04 2.09 2.15 2qanK1 GLU 75 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.04 2qanK1 GLU 75 HG2 0.07 0.42 0.05 -0.04 2.34 2.84 2qanK1 GLU 75 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2qanK1 TYR 76 H 0.26 0.45 -0.65 -0.55 8.29 7.80 2qanK1 TYR 76 HA 0.02 0.10 0.67 -0.75 4.56 4.60 2qanK1 TYR 76 HB2 0.05 0.44 0.20 -0.04 3.06 3.71 2qanK1 TYR 76 HB3 0.04 -0.25 0.17 -0.04 2.98 2.89 2qanK1 TYR 76 HD2 0.02 -0.03 0.04 -0.04 7.15 7.14 2qanK1 TYR 76 HE2 0.02 0.05 0.01 -0.04 6.85 6.89 2qanK1 GLY 77 H 0.08 0.46 -0.50 -0.55 8.43 7.93 2qanK1 GLY 77 HA2 0.04 0.14 0.28 -0.51 4.01 3.96 2qanK1 GLY 77 HA3 0.05 0.01 0.41 -0.51 4.01 3.97 2qanK1 ILE 78 H 0.16 0.14 -0.24 -0.55 8.25 7.76 2qanK1 ILE 78 HA 0.13 -0.24 0.33 -0.75 4.18 3.65 2qanK1 ILE 78 HB 0.37 0.06 -0.09 -0.04 1.89 2.20 2qanK1 ILE 78 HG12 0.21 0.06 -0.06 -0.04 1.49 1.66 2qanK1 ILE 78 HG13 0.12 -0.01 -0.14 -0.04 1.21 1.14 2qanK1 ILE 78 HG23 0.21 -0.00 -0.40 -0.04 0.93 0.70 2qanK1 ILE 78 HD13 0.09 -0.08 -0.16 -0.04 0.88 0.69 2qanK1 LYS 79 H 0.12 0.56 0.28 -0.55 8.42 8.82 2qanK1 LYS 79 HA 0.04 0.17 0.92 -0.75 4.32 4.70 2qanK1 LYS 79 HB2 0.06 -0.00 0.36 -0.04 1.87 2.24 2qanK1 LYS 79 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 2qanK1 LYS 79 HG2 0.05 0.09 0.12 -0.04 1.46 1.68 2qanK1 LYS 79 HG3 0.03 -0.06 0.09 -0.04 1.46 1.48 2qanK1 LYS 79 HD2 0.01 -0.07 0.00 -0.04 1.69 1.58 2qanK1 LYS 79 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.63 2qanK1 LYS 79 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.83 2qanK1 LYS 79 HE3 0.02 0.04 -0.30 -0.04 2.99 2.71 2qanK1 ASN 80 H 0.09 0.45 0.44 -0.55 8.53 8.97 2qanK1 ASN 80 HA 0.14 0.18 0.96 -0.75 4.76 5.29 2qanK1 ASN 80 HB2 0.05 0.07 0.14 -0.04 2.88 3.09 2qanK1 ASN 80 HB3 0.05 -0.07 0.11 -0.04 2.79 2.84 2qanK1 ASN 80 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 2qanK1 ASN 80 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.63 2qanK1 LEU 81 H 0.04 0.61 0.25 -0.55 8.37 8.71 2qanK1 LEU 81 HA -0.02 0.08 0.54 -0.75 4.35 4.20 2qanK1 LEU 81 HB2 -0.11 0.05 -0.16 -0.04 1.64 1.38 2qanK1 LEU 81 HB3 -0.06 0.05 -0.37 -0.04 1.64 1.21 2qanK1 LEU 81 HG -0.18 0.12 -0.37 -0.04 1.64 1.17 2qanK1 LEU 81 HD13 -0.56 -0.01 -0.31 -0.04 0.93 0.00 2qanK1 LEU 81 HD23 -0.08 0.03 -0.36 -0.04 0.89 0.44 2qanK1 GLU 82 H -0.06 0.39 0.33 -0.55 8.60 8.72 2qanK1 GLU 82 HA -0.04 -0.07 0.81 -0.75 4.29 4.23 2qanK1 GLU 82 HB2 -0.06 0.01 0.12 -0.04 2.09 2.11 2qanK1 GLU 82 HB3 -0.06 -0.01 0.14 -0.04 1.99 2.01 2qanK1 GLU 82 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.32 2qanK1 GLU 82 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.26 2qanK1 VAL 83 H -0.06 0.53 0.34 -0.55 8.24 8.50 2qanK1 VAL 83 HA -0.11 0.17 1.04 -0.75 4.13 4.48 2qanK1 VAL 83 HB -0.05 -0.09 0.27 -0.04 2.12 2.22 2qanK1 VAL 83 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 2qanK1 VAL 83 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.65 2qanK1 MET 84 H -0.16 0.73 0.21 -0.55 8.47 8.71 2qanK1 MET 84 HA -0.07 0.19 1.07 -0.75 4.52 4.95 2qanK1 MET 84 HB2 -0.36 -0.09 -0.06 -0.04 2.15 1.59 2qanK1 MET 84 HB3 -0.16 -0.07 0.10 -0.04 2.03 1.85 2qanK1 MET 84 HG2 -0.01 0.00 -0.04 -0.04 2.63 2.54 2qanK1 MET 84 HG3 -0.02 0.03 0.03 -0.04 2.56 2.56 2qanK1 MET 84 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 2qanK1 VAL 85 H -0.03 0.68 0.44 -0.55 8.24 8.78 2qanK1 VAL 85 HA -0.02 0.22 1.21 -0.75 4.13 4.79 2qanK1 VAL 85 HB -0.03 -0.07 0.03 -0.04 2.12 2.00 2qanK1 VAL 85 HG13 -0.04 0.06 0.08 -0.04 0.97 1.02 2qanK1 VAL 85 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 2qanK1 LYS 86 H -0.05 0.55 0.36 -0.55 8.42 8.73 2qanK1 LYS 86 HA -0.05 -0.03 0.65 -0.75 4.32 4.13 2qanK1 LYS 86 HB2 -0.05 0.01 -0.11 -0.04 1.87 1.68 2qanK1 LYS 86 HB3 -0.01 -0.02 -0.46 -0.04 1.79 1.26 2qanK1 LYS 86 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2qanK1 LYS 86 HG3 -0.15 -0.01 0.06 -0.04 1.46 1.32 2qanK1 LYS 86 HD2 0.07 -0.05 -0.07 -0.04 1.69 1.60 2qanK1 LYS 86 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 2qanK1 LYS 86 HE2 0.02 0.19 -0.12 -0.04 2.99 3.04 2qanK1 LYS 86 HE3 0.07 -0.05 -0.12 -0.04 2.99 2.84 2qanK1 GLY 87 H -0.09 0.04 0.11 -0.55 8.43 7.94 2qanK1 GLY 87 HA2 -0.14 -0.01 0.39 -0.51 4.01 3.73 2qanK1 GLY 87 HA3 -0.21 0.14 0.67 -0.51 4.01 4.10 2qanK1 PRO 88 HA -0.20 0.07 0.54 -0.51 4.44 4.34 2qanK1 PRO 88 HB2 -0.55 -0.22 0.26 -0.04 2.28 1.74 2qanK1 PRO 88 HB3 -0.22 0.01 0.14 -0.04 2.02 1.91 2qanK1 PRO 88 HG2 -1.29 0.05 0.05 -0.04 2.03 0.80 2qanK1 PRO 88 HG3 -0.42 0.02 0.12 -0.04 2.03 1.70 2qanK1 PRO 88 HD2 -0.25 0.06 0.18 -0.04 3.68 3.63 2qanK1 PRO 88 HD3 -0.16 0.08 0.18 -0.04 3.65 3.70 2qanK1 GLY 89 H -0.67 -0.04 0.12 -0.55 8.43 7.29 2qanK1 GLY 89 HA2 -0.18 -0.04 0.36 -0.51 4.01 3.64 2qanK1 GLY 89 HA3 -0.28 0.21 0.18 -0.51 4.01 3.60 2qanK1 PRO 90 HA -0.02 -0.04 0.44 -0.51 4.44 4.31 2qanK1 PRO 90 HB2 -0.00 -0.17 -0.20 -0.04 2.28 1.87 2qanK1 PRO 90 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2qanK1 PRO 90 HG2 -0.00 0.06 -0.46 -0.04 2.03 1.58 2qanK1 PRO 90 HG3 0.01 0.37 -0.05 -0.04 2.03 2.32 2qanK1 PRO 90 HD2 0.02 0.23 0.11 -0.04 3.68 3.99 2qanK1 PRO 90 HD3 0.04 0.06 0.16 -0.04 3.65 3.86 2qanK1 GLY 91 H -0.00 0.04 0.16 -0.55 8.43 8.08 2qanK1 GLY 91 HA2 0.01 -0.14 0.36 -0.51 4.01 3.73 2qanK1 GLY 91 HA3 -0.00 0.17 0.32 -0.51 4.01 4.00 2qanK1 ARG 92 H -0.03 0.03 -0.85 -0.55 8.46 7.04 2qanK1 ARG 92 HA -0.05 0.14 0.38 -0.75 4.34 4.07 2qanK1 ARG 92 HB2 -0.09 0.71 0.03 -0.04 1.90 2.51 2qanK1 ARG 92 HB3 -0.05 -0.26 0.01 -0.04 1.80 1.45 2qanK1 ARG 92 HG2 -0.07 -0.05 0.06 -0.04 1.67 1.57 2qanK1 ARG 92 HG3 -0.10 0.17 0.14 -0.04 1.67 1.85 2qanK1 ARG 92 HD2 -0.04 -0.10 -0.17 -0.04 3.22 2.86 2qanK1 ARG 92 HD3 -0.04 -0.08 -0.29 -0.04 3.22 2.77 2qanK1 GLU 93 H -0.02 -0.14 -0.10 -0.55 8.60 7.79 2qanK1 GLU 93 HA -0.01 0.27 0.75 -0.75 4.29 4.54 2qanK1 GLU 93 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 2qanK1 GLU 93 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 2qanK1 GLU 93 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 2qanK1 GLU 93 HG3 -0.02 0.03 -0.27 -0.04 2.34 2.03 2qanK1 SER 94 H 0.00 -0.06 -0.02 -0.55 8.46 7.83 2qanK1 SER 94 HA 0.02 0.08 0.31 -0.75 4.49 4.15 2qanK1 SER 94 HB2 0.03 -0.00 0.11 -0.04 3.95 4.05 2qanK1 SER 94 HB3 0.02 -0.15 0.17 -0.04 3.93 3.93 2qanK1 THR 95 H 0.02 0.19 -0.31 -0.55 8.28 7.63 2qanK1 THR 95 HA 0.03 0.00 0.15 -0.75 4.39 3.82 2qanK1 THR 95 HB 0.02 0.02 -0.03 -0.04 4.32 4.28 2qanK1 THR 95 HG23 -0.00 -0.00 -0.27 -0.04 1.22 0.91 2qanK1 ILE 96 H 0.00 0.27 -0.57 -0.55 8.25 7.41 2qanK1 ILE 96 HA -0.01 0.05 0.29 -0.75 4.18 3.76 2qanK1 ILE 96 HB 0.00 0.06 0.10 -0.04 1.89 2.02 2qanK1 ILE 96 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 2qanK1 ILE 96 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 2qanK1 ILE 96 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2qanK1 ILE 96 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2qanK1 ARG 97 H 0.02 0.32 -0.02 -0.55 8.46 8.22 2qanK1 ARG 97 HA 0.03 0.02 0.36 -0.75 4.34 4.00 2qanK1 ARG 97 HB2 0.03 0.10 0.17 -0.04 1.90 2.17 2qanK1 ARG 97 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.75 2qanK1 ARG 97 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 2qanK1 ARG 97 HG3 0.02 0.00 0.01 -0.04 1.67 1.66 2qanK1 ARG 97 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2qanK1 ARG 97 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2qanK1 ALA 98 H 0.05 0.34 -0.13 -0.55 8.40 8.11 2qanK1 ALA 98 HA 0.06 0.00 0.31 -0.75 4.34 3.97 2qanK1 ALA 98 HB3 0.07 0.00 0.02 -0.04 1.41 1.46 2qanK1 LEU 99 H 0.05 0.44 -0.44 -0.55 8.37 7.87 2qanK1 LEU 99 HA 0.10 -0.02 0.25 -0.75 4.35 3.93 2qanK1 LEU 99 HB2 -0.00 0.14 0.08 -0.04 1.64 1.81 2qanK1 LEU 99 HB3 -0.00 0.13 0.13 -0.04 1.64 1.85 2qanK1 LEU 99 HG -0.22 0.02 -0.23 -0.04 1.64 1.18 2qanK1 LEU 99 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2qanK1 LEU 99 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.57 2qanK1 ASN 100 H 0.06 0.57 0.00 -0.55 8.53 8.62 2qanK1 ASN 100 HA 0.17 0.12 0.52 -0.75 4.76 4.81 2qanK1 ASN 100 HB2 0.06 -0.02 0.09 -0.04 2.88 2.97 2qanK1 ASN 100 HB3 0.05 0.05 0.14 -0.04 2.79 2.99 2qanK1 ASN 100 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.90 2qanK1 ASN 100 HD22 0.06 0.09 0.06 -0.04 7.74 7.91 2qanK1 ALA 101 H 0.06 0.87 0.10 -0.55 8.40 8.89 2qanK1 ALA 101 HA 0.04 -0.01 0.39 -0.75 4.34 4.00 2qanK1 ALA 101 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 2qanK1 ALA 102 H 0.11 0.40 -0.68 -0.55 8.40 7.69 2qanK1 ALA 102 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 2qanK1 ALA 102 HB3 0.14 0.03 0.07 -0.04 1.41 1.61 2qanK1 GLY 103 H 0.03 0.24 -0.95 -0.55 8.43 7.20 2qanK1 GLY 103 HA2 -0.04 -0.07 0.28 -0.51 4.01 3.67 2qanK1 GLY 103 HA3 -0.13 0.04 0.58 -0.51 4.01 3.99 2qanK1 PHE 104 H 0.11 0.37 0.16 -0.55 8.34 8.43 2qanK1 PHE 104 HA 0.01 0.28 0.83 -0.75 4.62 4.99 2qanK1 PHE 104 HB2 0.01 0.16 -0.03 -0.04 3.15 3.25 2qanK1 PHE 104 HB3 0.01 -0.11 -0.24 -0.04 3.06 2.67 2qanK1 PHE 104 HD2 0.01 0.24 -0.20 -0.04 7.28 7.29 2qanK1 PHE 104 HE2 0.02 -0.12 -0.23 -0.04 7.38 7.01 2qanK1 PHE 104 HZ 0.02 -0.15 -0.14 -0.04 7.32 7.01 2qanK1 ARG 105 H 0.15 0.53 0.16 -0.55 8.46 8.76 2qanK1 ARG 105 HA 0.06 0.02 0.51 -0.75 4.34 4.18 2qanK1 ARG 105 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 2qanK1 ARG 105 HB3 0.08 -0.08 0.14 -0.04 1.80 1.91 2qanK1 ARG 105 HG2 0.04 -0.06 -0.01 -0.04 1.67 1.59 2qanK1 ARG 105 HG3 0.04 0.14 -0.17 -0.04 1.67 1.63 2qanK1 ARG 105 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2qanK1 ARG 105 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2qanK1 ILE 106 H 0.06 0.19 0.33 -0.55 8.25 8.27 2qanK1 ILE 106 HA 0.02 0.29 0.60 -0.75 4.18 4.34 2qanK1 ILE 106 HB 0.04 0.06 0.06 -0.04 1.89 2.01 2qanK1 ILE 106 HG12 -0.00 -0.04 -0.21 -0.04 1.49 1.19 2qanK1 ILE 106 HG13 -0.01 0.09 0.03 -0.04 1.21 1.28 2qanK1 ILE 106 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.85 2qanK1 ILE 106 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 2qanK1 THR 107 H -0.01 0.16 0.16 -0.55 8.28 8.05 2qanK1 THR 107 HA 0.01 0.21 0.90 -0.75 4.39 4.75 2qanK1 THR 107 HB 0.00 -0.02 -0.02 -0.04 4.32 4.24 2qanK1 THR 107 HG23 0.01 0.03 -0.26 -0.04 1.22 0.97 2qanK1 ASN 108 H -0.02 0.10 0.24 -0.55 8.53 8.31 2qanK1 ASN 108 HA -0.01 0.26 1.02 -0.75 4.76 5.28 2qanK1 ASN 108 HB2 -0.02 -0.07 0.11 -0.04 2.88 2.86 2qanK1 ASN 108 HB3 -0.02 0.03 0.01 -0.04 2.79 2.78 2qanK1 ASN 108 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.97 2qanK1 ASN 108 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 2qanK1 ILE 109 H -0.02 0.27 0.15 -0.55 8.25 8.10 2qanK1 ILE 109 HA -0.04 0.31 1.03 -0.75 4.18 4.73 2qanK1 ILE 109 HB -0.02 -0.01 0.10 -0.04 1.89 1.92 2qanK1 ILE 109 HG12 -0.02 0.07 -0.49 -0.04 1.49 1.02 2qanK1 ILE 109 HG13 -0.01 -0.02 -0.18 -0.04 1.21 0.96 2qanK1 ILE 109 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.84 2qanK1 ILE 109 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2qanK1 THR 110 H -0.04 0.64 0.39 -0.55 8.28 8.72 2qanK1 THR 110 HA -0.02 0.19 1.05 -0.75 4.39 4.86 2qanK1 THR 110 HB -0.01 0.03 -0.09 -0.04 4.32 4.21 2qanK1 THR 110 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2qanK1 ASP 111 H -0.01 0.19 0.16 -0.55 8.40 8.18 2qanK1 ASP 111 HA -0.02 0.35 0.93 -0.75 4.63 5.13 2qanK1 ASP 111 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 2qanK1 ASP 111 HB3 -0.01 0.01 0.28 -0.04 2.70 2.93 2qanK1 VAL 112 H -0.01 0.43 0.25 -0.55 8.24 8.36 2qanK1 VAL 112 HA 0.00 0.10 0.45 -0.75 4.13 3.93 2qanK1 VAL 112 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 2qanK1 VAL 112 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 2qanK1 VAL 112 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 2qanK1 THR 113 H -0.02 0.07 -0.77 -0.55 8.28 7.01 2qanK1 THR 113 HA -0.03 -0.01 0.43 -0.75 4.39 4.02 2qanK1 THR 113 HB -0.02 0.07 0.08 -0.04 4.32 4.41 2qanK1 THR 113 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.97 2qanK1 PRO 114 HA 0.01 0.03 0.50 -0.51 4.44 4.46 2qanK1 PRO 114 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 2qanK1 PRO 114 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2qanK1 PRO 114 HG2 -0.01 0.01 0.17 -0.04 2.03 2.16 2qanK1 PRO 114 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2qanK1 PRO 114 HD2 -0.04 -0.05 0.22 -0.04 3.68 3.78 2qanK1 PRO 114 HD3 -0.01 0.21 0.22 -0.04 3.65 4.02 2qanK1 ILE 115 H 0.03 0.17 0.10 -0.55 8.25 7.99 2qanK1 ILE 115 HA 0.04 0.20 0.87 -0.75 4.18 4.53 2qanK1 ILE 115 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 2qanK1 ILE 115 HG12 0.03 0.02 0.00 -0.04 1.49 1.50 2qanK1 ILE 115 HG13 0.04 0.04 0.13 -0.04 1.21 1.37 2qanK1 ILE 115 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2qanK1 ILE 115 HD13 0.12 -0.02 0.09 -0.04 0.88 1.03 2qanK1 PRO 116 HA -0.00 0.05 0.51 -0.51 4.44 4.49 2qanK1 PRO 116 HB2 0.02 -0.08 -0.03 -0.04 2.28 2.15 2qanK1 PRO 116 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2qanK1 PRO 116 HG2 0.04 -0.00 0.16 -0.04 2.03 2.18 2qanK1 PRO 116 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2qanK1 PRO 116 HD2 0.03 0.18 0.17 -0.04 3.68 4.03 2qanK1 PRO 116 HD3 0.02 0.12 -0.08 -0.04 3.65 3.67 2qanK1 HIS 117 H -0.00 0.16 0.09 -0.55 8.41 8.10 2qanK1 HIS 117 HA 0.00 0.11 0.47 -0.75 4.63 4.46 2qanK1 HIS 117 HB2 -0.00 -0.00 0.17 -0.04 3.26 3.40 2qanK1 HIS 117 HB3 -0.00 0.02 0.19 -0.04 3.20 3.36 2qanK1 HIS 117 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 2qanK1 HIS 117 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 2qanK1 ASN 118 H 0.07 0.59 -0.54 -0.55 8.53 8.11 2qanK1 ASN 118 HA 0.03 -0.00 0.28 -0.75 4.76 4.32 2qanK1 ASN 118 HB2 0.04 0.26 -0.02 -0.04 2.88 3.13 2qanK1 ASN 118 HB3 0.02 -0.00 0.12 -0.04 2.79 2.89 2qanK1 ASN 118 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2qanK1 ASN 118 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 2qanK1 GLY 119 H 0.02 0.10 -0.07 -0.55 8.43 7.94 2qanK1 GLY 119 HA2 0.01 0.25 0.85 -0.51 4.01 4.61 2qanK1 GLY 119 HA3 0.00 -0.08 0.27 -0.51 4.01 3.70 2qanK1 CYS 120 H 0.00 0.06 0.11 -0.55 8.50 8.12 2qanK1 CYS 120 HA 0.00 0.11 0.56 -0.75 4.58 4.50 2qanK1 CYS 120 HB2 0.00 -0.01 0.02 -0.04 2.97 2.94 2qanK1 CYS 120 HB3 0.00 0.07 -0.00 -0.04 2.97 3.00 2qanK1 ARG 121 H 0.00 0.10 0.13 -0.55 8.46 8.14 2qanK1 ARG 121 HA 0.01 0.14 0.56 -0.75 4.34 4.29 2qanK1 ARG 121 HB2 0.00 -0.00 0.09 -0.04 1.90 1.96 2qanK1 ARG 121 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 2qanK1 ARG 121 HG2 0.00 0.26 -0.17 -0.04 1.67 1.72 2qanK1 ARG 121 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 2qanK1 ARG 121 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 2qanK1 ARG 121 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 2qanK1 PRO 122 HA 0.01 0.04 0.40 -0.51 4.44 4.37 2qanK1 PRO 122 HB2 0.01 0.12 0.01 -0.04 2.28 2.38 2qanK1 PRO 122 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 2qanK1 PRO 122 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 2qanK1 PRO 122 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2qanK1 PRO 122 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 2qanK1 PRO 122 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 2qanK1 PRO 123 HA 0.00 0.02 0.50 -0.51 4.44 4.45 2qanK1 PRO 123 HB2 -0.00 -0.03 -0.10 -0.04 2.28 2.11 2qanK1 PRO 123 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2qanK1 PRO 123 HG2 0.00 0.08 0.06 -0.04 2.03 2.12 2qanK1 PRO 123 HG3 0.01 -0.00 0.05 -0.04 2.03 2.04 2qanK1 PRO 123 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2qanK1 PRO 123 HD3 0.01 0.12 0.17 -0.04 3.65 3.90 2qanK1 LYS 124 H -0.00 0.05 0.12 -0.55 8.42 8.03 2qanK1 LYS 124 HA -0.00 0.10 0.37 -0.75 4.32 4.03 2qanK1 LYS 124 HB2 -0.00 -0.27 0.24 -0.04 1.87 1.80 2qanK1 LYS 124 HB3 -0.01 0.10 0.11 -0.04 1.79 1.95 2qanK1 LYS 124 HG2 -0.00 0.06 0.09 -0.04 1.46 1.57 2qanK1 LYS 124 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 2qanK1 LYS 124 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 2qanK1 LYS 124 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 2qanK1 LYS 124 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2qanK1 LYS 124 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 2qanK1 LYS 125 H -0.01 -0.01 0.05 -0.55 8.42 7.90 2qanK1 LYS 125 HA -0.01 -0.04 0.26 -0.75 4.32 3.77 2qanK1 LYS 125 HB2 -0.02 0.45 0.01 -0.04 1.87 2.27 2qanK1 LYS 125 HB3 -0.02 -0.27 0.19 -0.04 1.79 1.65 2qanK1 LYS 125 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2qanK1 LYS 125 HG3 -0.01 -0.10 -0.51 -0.04 1.46 0.80 2qanK1 LYS 125 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 2qanK1 LYS 125 HD3 -0.01 0.11 -0.10 -0.04 1.68 1.65 2qanK1 LYS 125 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 2qanK1 LYS 125 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2qanK1 ARG 126 H -0.02 0.05 0.10 -0.55 8.46 8.04 2qanK1 ARG 126 HA -0.02 -0.09 0.37 -0.75 4.34 3.84 2qanK1 ARG 126 HB2 -0.03 0.12 0.05 -0.04 1.90 2.00 2qanK1 ARG 126 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 2qanK1 ARG 126 HG2 -0.04 -0.03 0.09 -0.04 1.67 1.65 2qanK1 ARG 126 HG3 -0.06 0.05 0.03 -0.04 1.67 1.65 2qanK1 ARG 126 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 2qanK1 ARG 126 HD3 -0.06 0.01 0.04 -0.04 3.22 3.16 2qanK1 ARG 127 H -0.02 0.08 -0.09 -0.55 8.46 7.88 2qanK1 ARG 127 HA -0.01 0.13 0.71 -0.75 4.34 4.42 2qanK1 ARG 127 HB2 -0.01 0.24 -0.27 -0.04 1.90 1.83 2qanK1 ARG 127 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 2qanK1 ARG 127 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.60 2qanK1 ARG 127 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2qanK1 ARG 127 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2qanK1 ARG 127 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2qanK1 VAL 128 H -0.02 0.16 -0.06 -0.55 8.24 7.77 2qanK1 VAL 128 HA -0.01 0.21 0.49 -0.75 4.13 4.07 2qanK1 VAL 128 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2qanK1 VAL 128 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 2qanK1 VAL 128 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.76