============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 93.672 -63.736 -56.819 -99.200 -91.000 TYR 31 0.840 82.975 -65.698 -50.781 -99.200 -91.000 PHE 78 1.000 75.906 -67.279 -33.923 -99.200 -91.000 PHE 99 1.000 78.713 -55.323 -25.016 -99.200 -91.000 PHE 111 1.000 91.069 -65.467 -32.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qamK1 ILE 2 HA 0.10 -0.61 0.38 -0.75 4.18 3.31 2qamK1 ILE 2 HB 0.03 0.01 0.18 -0.04 1.89 2.07 2qamK1 ILE 2 HG12 0.02 -0.20 0.09 -0.04 1.49 1.36 2qamK1 ILE 2 HG13 0.03 0.35 0.21 -0.04 1.21 1.76 2qamK1 ILE 2 HG23 0.03 -0.04 -0.01 -0.04 0.93 0.87 2qamK1 ILE 2 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2qamK1 GLN 3 H 0.11 -0.06 0.15 -0.55 8.47 8.12 2qamK1 GLN 3 HA 0.06 0.15 0.42 -0.75 4.36 4.24 2qamK1 GLN 3 HB2 0.29 -0.14 -0.14 -0.04 2.15 2.13 2qamK1 GLN 3 HB3 0.12 0.24 -0.05 -0.04 2.02 2.28 2qamK1 GLN 3 HG2 0.06 0.07 0.04 -0.04 2.40 2.53 2qamK1 GLN 3 HG3 0.08 -0.03 0.07 -0.04 2.39 2.47 2qamK1 GLN 3 HE21 0.08 -0.04 -0.03 -0.04 6.97 6.93 2qamK1 GLN 3 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 2qamK1 GLU 4 H 0.03 -0.01 0.08 -0.55 8.60 8.15 2qamK1 GLU 4 HA 0.02 0.13 0.25 -0.75 4.29 3.93 2qamK1 GLU 4 HB2 0.02 -0.05 -0.03 -0.04 2.09 1.99 2qamK1 GLU 4 HB3 0.01 -0.03 0.10 -0.04 1.99 2.04 2qamK1 GLU 4 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 2qamK1 GLU 4 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2qamK1 GLN 5 H 0.01 0.07 0.17 -0.55 8.47 8.18 2qamK1 GLN 5 HA 0.01 -0.08 0.26 -0.75 4.36 3.80 2qamK1 GLN 5 HB2 0.02 0.12 0.17 -0.04 2.15 2.41 2qamK1 GLN 5 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 2qamK1 GLN 5 HG2 0.02 -0.05 -0.44 -0.04 2.40 1.88 2qamK1 GLN 5 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.26 2qamK1 GLN 5 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 2qamK1 GLN 5 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2qamK1 THR 6 H 0.01 -0.03 0.17 -0.55 8.28 7.88 2qamK1 THR 6 HA 0.01 -0.13 0.43 -0.75 4.39 3.94 2qamK1 THR 6 HB 0.02 0.22 0.08 -0.04 4.32 4.60 2qamK1 THR 6 HG23 0.01 -0.06 -0.08 -0.04 1.22 1.06 2qamK1 MET 7 H 0.00 0.04 0.08 -0.55 8.47 8.04 2qamK1 MET 7 HA -0.00 0.20 0.50 -0.75 4.52 4.47 2qamK1 MET 7 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.21 2qamK1 MET 7 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.88 2qamK1 MET 7 HG2 -0.00 -0.05 -0.07 -0.04 2.63 2.47 2qamK1 MET 7 HG3 -0.00 0.01 -0.05 -0.04 2.56 2.47 2qamK1 MET 7 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.88 2qamK1 LEU 8 H -0.01 0.52 0.31 -0.55 8.37 8.64 2qamK1 LEU 8 HA -0.01 0.15 0.84 -0.75 4.35 4.57 2qamK1 LEU 8 HB2 -0.02 0.02 -0.18 -0.04 1.64 1.42 2qamK1 LEU 8 HB3 -0.02 -0.10 -0.26 -0.04 1.64 1.22 2qamK1 LEU 8 HG -0.00 0.05 -0.30 -0.04 1.64 1.35 2qamK1 LEU 8 HD13 -0.01 0.02 0.08 -0.04 0.93 0.99 2qamK1 LEU 8 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2qamK1 ASN 9 H -0.03 0.52 0.20 -0.55 8.53 8.67 2qamK1 ASN 9 HA -0.03 0.00 0.35 -0.75 4.76 4.33 2qamK1 ASN 9 HB2 -0.04 0.06 -0.07 -0.04 2.88 2.79 2qamK1 ASN 9 HB3 -0.04 -0.09 0.08 -0.04 2.79 2.70 2qamK1 ASN 9 HD21 -0.02 -0.03 -0.20 -0.04 7.03 6.74 2qamK1 ASN 9 HD22 -0.04 -0.06 -0.14 -0.04 7.74 7.46 2qamK1 VAL 10 H -0.04 0.07 0.10 -0.55 8.24 7.82 2qamK1 VAL 10 HA -0.01 0.28 1.00 -0.75 4.13 4.64 2qamK1 VAL 10 HB -0.02 -0.09 0.12 -0.04 2.12 2.09 2qamK1 VAL 10 HG13 0.03 -0.10 0.02 -0.04 0.97 0.87 2qamK1 VAL 10 HG23 -0.02 0.07 -0.15 -0.04 0.95 0.81 2qamK1 ALA 11 H 0.00 0.86 0.36 -0.55 8.40 9.08 2qamK1 ALA 11 HA 0.09 0.10 0.61 -0.75 4.34 4.38 2qamK1 ALA 11 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 2qamK1 ASP 12 H 0.10 0.06 -0.09 -0.55 8.40 7.92 2qamK1 ASP 12 HA 0.15 0.30 1.06 -0.75 4.63 5.38 2qamK1 ASP 12 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 2qamK1 ASP 12 HB3 0.02 0.01 0.00 -0.04 2.70 2.70 2qamK1 ASN 13 H 0.16 0.19 0.22 -0.55 8.53 8.54 2qamK1 ASN 13 HA 0.25 0.14 0.60 -0.75 4.76 4.99 2qamK1 ASN 13 HB2 0.17 -0.11 0.16 -0.04 2.88 3.07 2qamK1 ASN 13 HB3 0.43 0.07 0.08 -0.04 2.79 3.33 2qamK1 ASN 13 HD21 -0.02 -0.22 0.22 -0.04 7.03 6.97 2qamK1 ASN 13 HD22 -0.03 0.15 0.11 -0.04 7.74 7.93 2qamK1 SER 14 H 0.07 0.05 0.11 -0.55 8.46 8.14 2qamK1 SER 14 HA 0.03 -0.14 0.52 -0.75 4.49 4.14 2qamK1 SER 14 HB2 0.02 -0.51 0.21 -0.04 3.95 3.63 2qamK1 SER 14 HB3 0.04 0.02 -0.21 -0.04 3.93 3.74 2qamK1 GLY 15 H 0.01 0.00 0.23 -0.55 8.43 8.13 2qamK1 GLY 15 HA2 -0.00 -0.04 0.52 -0.51 4.01 3.98 2qamK1 GLY 15 HA3 0.00 0.14 0.54 -0.51 4.01 4.18 2qamK1 ALA 16 H -0.01 -0.16 -0.09 -0.55 8.40 7.59 2qamK1 ALA 16 HA -0.03 0.22 0.29 -0.75 4.34 4.06 2qamK1 ALA 16 HB3 -0.06 -0.05 0.03 -0.04 1.41 1.29 2qamK1 ARG 17 H -0.06 0.05 0.10 -0.55 8.46 7.99 2qamK1 ARG 17 HA -0.04 -0.03 0.36 -0.75 4.34 3.87 2qamK1 ARG 17 HB2 -0.03 0.14 -0.29 -0.04 1.90 1.68 2qamK1 ARG 17 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.78 2qamK1 ARG 17 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 2qamK1 ARG 17 HG3 -0.04 -0.01 -0.19 -0.04 1.67 1.40 2qamK1 ARG 17 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 2qamK1 ARG 17 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 2qamK1 ARG 18 H -0.02 0.04 0.06 -0.55 8.46 7.99 2qamK1 ARG 18 HA -0.02 0.10 0.21 -0.75 4.34 3.88 2qamK1 ARG 18 HB2 -0.01 0.04 -0.10 -0.04 1.90 1.78 2qamK1 ARG 18 HB3 -0.01 0.01 -0.09 -0.04 1.80 1.67 2qamK1 ARG 18 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 2qamK1 ARG 18 HG3 -0.02 -0.09 0.08 -0.04 1.67 1.60 2qamK1 ARG 18 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.15 2qamK1 ARG 18 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 2qamK1 VAL 19 H -0.01 0.35 0.15 -0.55 8.24 8.18 2qamK1 VAL 19 HA -0.01 -0.10 0.66 -0.75 4.13 3.93 2qamK1 VAL 19 HB -0.01 -0.09 -0.18 -0.04 2.12 1.80 2qamK1 VAL 19 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 2qamK1 VAL 19 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 2qamK1 MET 20 H -0.00 0.36 0.06 -0.55 8.47 8.34 2qamK1 MET 20 HA -0.00 0.27 0.72 -0.75 4.52 4.75 2qamK1 MET 20 HB2 -0.00 -0.07 -0.09 -0.04 2.15 1.96 2qamK1 MET 20 HB3 0.00 0.05 0.04 -0.04 2.03 2.08 2qamK1 MET 20 HG2 0.00 -0.01 -0.51 -0.04 2.63 2.07 2qamK1 MET 20 HG3 0.00 0.16 -0.17 -0.04 2.56 2.51 2qamK1 MET 20 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 2qamK1 CYS 21 H 0.00 0.70 0.15 -0.55 8.50 8.80 2qamK1 CYS 21 HA 0.00 0.15 0.67 -0.75 4.58 4.65 2qamK1 CYS 21 HB2 0.01 -0.12 -0.04 -0.04 2.97 2.78 2qamK1 CYS 21 HB3 0.01 0.45 0.20 -0.04 2.97 3.59 2qamK1 ILE 22 H 0.00 0.52 0.18 -0.55 8.25 8.41 2qamK1 ILE 22 HA 0.00 0.02 0.71 -0.75 4.18 4.16 2qamK1 ILE 22 HB 0.00 -0.06 0.15 -0.04 1.89 1.94 2qamK1 ILE 22 HG12 0.00 0.10 -0.22 -0.04 1.49 1.33 2qamK1 ILE 22 HG13 0.00 0.04 -0.21 -0.04 1.21 1.00 2qamK1 ILE 22 HG23 0.00 0.01 -0.13 -0.04 0.93 0.76 2qamK1 ILE 22 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2qamK1 LYS 23 H 0.01 0.30 -0.35 -0.55 8.42 7.81 2qamK1 LYS 23 HA -0.00 0.02 0.31 -0.75 4.32 3.90 2qamK1 LYS 23 HB2 -0.00 0.23 -0.38 -0.04 1.87 1.68 2qamK1 LYS 23 HB3 0.00 -0.12 -0.14 -0.04 1.79 1.50 2qamK1 LYS 23 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 2qamK1 LYS 23 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2qamK1 LYS 23 HD2 -0.01 -0.02 0.12 -0.04 1.69 1.74 2qamK1 LYS 23 HD3 -0.01 0.12 0.14 -0.04 1.68 1.89 2qamK1 LYS 23 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2qamK1 LYS 23 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 2qamK1 VAL 24 H -0.01 0.20 0.01 -0.55 8.24 7.90 2qamK1 VAL 24 HA 0.01 0.18 0.92 -0.75 4.13 4.48 2qamK1 VAL 24 HB -0.01 0.14 0.11 -0.04 2.12 2.32 2qamK1 VAL 24 HG13 0.01 0.01 -0.37 -0.04 0.97 0.58 2qamK1 VAL 24 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 2qamK1 LEU 25 H 0.01 0.19 0.06 -0.55 8.37 8.08 2qamK1 LEU 25 HA 0.00 -0.03 0.46 -0.75 4.35 4.02 2qamK1 LEU 25 HB2 0.02 0.11 0.02 -0.04 1.64 1.75 2qamK1 LEU 25 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2qamK1 LEU 25 HG 0.01 -0.07 -0.11 -0.04 1.64 1.42 2qamK1 LEU 25 HD13 0.02 0.05 -0.24 -0.04 0.93 0.72 2qamK1 LEU 25 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2qamK1 GLY 26 H 0.00 -0.09 0.24 -0.55 8.43 8.03 2qamK1 GLY 26 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2qamK1 GLY 26 HA3 0.01 0.24 0.92 -0.51 4.01 4.67 2qamK1 GLY 27 H -0.01 -0.07 0.19 -0.55 8.43 8.00 2qamK1 GLY 27 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 2qamK1 GLY 27 HA3 0.00 0.29 0.96 -0.51 4.01 4.75 2qamK1 SER 28 H -0.00 0.11 0.16 -0.55 8.46 8.19 2qamK1 SER 28 HA -0.09 0.06 0.50 -0.75 4.49 4.21 2qamK1 SER 28 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 2qamK1 SER 28 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 2qamK1 HIS 29 H -0.26 0.13 0.16 -0.55 8.41 7.90 2qamK1 HIS 29 HA -0.04 0.03 0.29 -0.75 4.63 4.16 2qamK1 HIS 29 HB2 -0.03 0.19 -0.18 -0.04 3.26 3.20 2qamK1 HIS 29 HB3 -0.04 -0.02 0.13 -0.04 3.20 3.22 2qamK1 HIS 29 HD2 -0.03 0.02 0.04 -0.04 6.97 6.96 2qamK1 HIS 29 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 2qamK1 ARG 30 H -0.01 0.20 -0.92 -0.55 8.46 7.18 2qamK1 ARG 30 HA -0.03 -0.07 0.24 -0.75 4.34 3.73 2qamK1 ARG 30 HB2 -0.01 0.13 -0.22 -0.04 1.90 1.76 2qamK1 ARG 30 HB3 -0.02 0.09 -0.05 -0.04 1.80 1.78 2qamK1 ARG 30 HG2 -0.02 0.03 -0.22 -0.04 1.67 1.42 2qamK1 ARG 30 HG3 -0.01 -0.05 -0.11 -0.04 1.67 1.46 2qamK1 ARG 30 HD2 0.00 -0.23 -0.45 -0.04 3.22 2.50 2qamK1 ARG 30 HD3 0.01 0.10 -0.44 -0.04 3.22 2.84 2qamK1 ARG 31 H -0.16 0.03 0.24 -0.55 8.46 8.02 2qamK1 ARG 31 HA -0.25 0.04 0.40 -0.75 4.34 3.78 2qamK1 ARG 31 HB2 -0.76 -0.12 0.25 -0.04 1.90 1.22 2qamK1 ARG 31 HB3 -1.55 -0.02 0.09 -0.04 1.80 0.27 2qamK1 ARG 31 HG2 -0.19 0.14 0.19 -0.04 1.67 1.77 2qamK1 ARG 31 HG3 -0.28 -0.05 0.09 -0.04 1.67 1.39 2qamK1 ARG 31 HD2 -0.18 -0.05 0.04 -0.04 3.22 2.98 2qamK1 ARG 31 HD3 -0.19 0.01 0.06 -0.04 3.22 3.05 2qamK1 TYR 32 H -0.55 0.06 0.09 -0.55 8.29 7.34 2qamK1 TYR 32 HA 0.01 0.08 0.94 -0.75 4.56 4.84 2qamK1 TYR 32 HB2 0.01 0.01 -0.09 -0.04 3.06 2.95 2qamK1 TYR 32 HB3 0.01 0.04 0.02 -0.04 2.98 3.01 2qamK1 TYR 32 HD2 0.01 0.05 -0.11 -0.04 7.15 7.07 2qamK1 TYR 32 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2qamK1 ALA 33 H 0.14 0.26 0.20 -0.55 8.40 8.46 2qamK1 ALA 33 HA 0.08 0.06 0.65 -0.75 4.34 4.38 2qamK1 ALA 33 HB3 0.04 0.06 -0.10 -0.04 1.41 1.38 2qamK1 GLY 34 H 0.05 0.13 0.02 -0.55 8.43 8.08 2qamK1 GLY 34 HA2 0.03 0.24 0.61 -0.51 4.01 4.38 2qamK1 GLY 34 HA3 0.04 -0.04 0.30 -0.51 4.01 3.81 2qamK1 VAL 35 H 0.04 0.14 0.02 -0.55 8.24 7.89 2qamK1 VAL 35 HA 0.05 0.03 0.29 -0.75 4.13 3.75 2qamK1 VAL 35 HB 0.04 0.05 0.01 -0.04 2.12 2.18 2qamK1 VAL 35 HG13 0.05 0.01 0.03 -0.04 0.97 1.01 2qamK1 VAL 35 HG23 0.04 -0.18 -0.23 -0.04 0.95 0.55 2qamK1 GLY 36 H 0.03 0.02 0.15 -0.55 8.43 8.08 2qamK1 GLY 36 HA2 -0.08 0.52 0.71 -0.51 4.01 4.65 2qamK1 GLY 36 HA3 -0.02 -0.10 0.36 -0.51 4.01 3.74 2qamK1 ASP 37 H 0.01 0.35 0.17 -0.55 8.40 8.38 2qamK1 ASP 37 HA 0.09 0.16 0.89 -0.75 4.63 5.02 2qamK1 ASP 37 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2qamK1 ASP 37 HB3 0.05 0.12 0.11 -0.04 2.70 2.93 2qamK1 ILE 38 H 0.08 0.12 0.17 -0.55 8.25 8.07 2qamK1 ILE 38 HA 0.05 0.24 0.71 -0.75 4.18 4.42 2qamK1 ILE 38 HB 0.06 -0.04 0.13 -0.04 1.89 2.00 2qamK1 ILE 38 HG12 0.19 -0.03 0.00 -0.04 1.49 1.60 2qamK1 ILE 38 HG13 0.11 -0.01 -0.01 -0.04 1.21 1.25 2qamK1 ILE 38 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 2qamK1 ILE 38 HD13 0.21 0.02 -0.14 -0.04 0.88 0.93 2qamK1 ILE 39 H 0.02 0.91 0.43 -0.55 8.25 9.05 2qamK1 ILE 39 HA 0.02 0.10 1.00 -0.75 4.18 4.55 2qamK1 ILE 39 HB 0.00 -0.04 -0.11 -0.04 1.89 1.70 2qamK1 ILE 39 HG12 0.02 -0.08 -0.51 -0.04 1.49 0.87 2qamK1 ILE 39 HG13 0.01 0.11 -0.17 -0.04 1.21 1.12 2qamK1 ILE 39 HG23 0.01 0.02 -0.37 -0.04 0.93 0.55 2qamK1 ILE 39 HD13 0.02 0.01 0.08 -0.04 0.88 0.95 2qamK1 LYS 40 H 0.01 0.34 0.14 -0.55 8.42 8.36 2qamK1 LYS 40 HA 0.01 0.12 0.68 -0.75 4.32 4.37 2qamK1 LYS 40 HB2 0.01 -0.08 0.04 -0.04 1.87 1.79 2qamK1 LYS 40 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 2qamK1 LYS 40 HG2 0.00 -0.06 -0.08 -0.04 1.46 1.29 2qamK1 LYS 40 HG3 0.00 0.17 -0.08 -0.04 1.46 1.51 2qamK1 LYS 40 HD2 0.01 0.07 -0.02 -0.04 1.69 1.70 2qamK1 LYS 40 HD3 0.01 -0.10 -0.07 -0.04 1.68 1.48 2qamK1 LYS 40 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.84 2qamK1 LYS 40 HE3 0.00 0.17 -0.12 -0.04 2.99 3.00 2qamK1 ILE 41 H 0.01 0.26 0.19 -0.55 8.25 8.15 2qamK1 ILE 41 HA 0.00 0.28 0.74 -0.75 4.18 4.45 2qamK1 ILE 41 HB -0.00 0.02 -0.26 -0.04 1.89 1.61 2qamK1 ILE 41 HG12 -0.00 -0.01 -0.24 -0.04 1.49 1.19 2qamK1 ILE 41 HG13 -0.00 -0.27 -0.16 -0.04 1.21 0.73 2qamK1 ILE 41 HG23 0.00 -0.03 -0.44 -0.04 0.93 0.42 2qamK1 ILE 41 HD13 -0.00 0.07 -0.71 -0.04 0.88 0.20 2qamK1 THR 42 H -0.00 0.19 -0.01 -0.55 8.28 7.91 2qamK1 THR 42 HA 0.00 0.24 0.84 -0.75 4.39 4.72 2qamK1 THR 42 HB 0.00 -0.09 0.11 -0.04 4.32 4.30 2qamK1 THR 42 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 2qamK1 ILE 43 H -0.00 0.20 0.03 -0.55 8.25 7.93 2qamK1 ILE 43 HA -0.00 0.01 0.44 -0.75 4.18 3.87 2qamK1 ILE 43 HB -0.00 -0.00 0.07 -0.04 1.89 1.92 2qamK1 ILE 43 HG12 -0.00 0.09 0.04 -0.04 1.49 1.58 2qamK1 ILE 43 HG13 0.00 -0.05 -0.00 -0.04 1.21 1.12 2qamK1 ILE 43 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 2qamK1 ILE 43 HD13 0.00 0.02 -0.12 -0.04 0.88 0.74 2qamK1 LYS 44 H -0.01 0.31 0.41 -0.55 8.42 8.58 2qamK1 LYS 44 HA -0.00 0.13 0.94 -0.75 4.32 4.63 2qamK1 LYS 44 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.65 2qamK1 LYS 44 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 2qamK1 LYS 44 HG2 -0.00 0.35 -0.11 -0.04 1.46 1.66 2qamK1 LYS 44 HG3 -0.00 -0.20 0.02 -0.04 1.46 1.24 2qamK1 LYS 44 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 2qamK1 LYS 44 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 2qamK1 LYS 44 HE2 -0.00 0.08 -0.03 -0.04 2.99 3.00 2qamK1 LYS 44 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 2qamK1 GLU 45 H -0.01 -0.00 0.00 -0.55 8.60 8.05 2qamK1 GLU 45 HA -0.01 0.13 0.84 -0.75 4.29 4.49 2qamK1 GLU 45 HB2 -0.02 0.34 -0.16 -0.04 2.09 2.21 2qamK1 GLU 45 HB3 -0.02 0.01 -0.13 -0.04 1.99 1.81 2qamK1 GLU 45 HG2 -0.01 0.09 -0.29 -0.04 2.34 2.08 2qamK1 GLU 45 HG3 -0.02 -0.26 -0.08 -0.04 2.34 1.94 2qamK1 ALA 46 H -0.01 0.39 0.04 -0.55 8.40 8.27 2qamK1 ALA 46 HA -0.01 -0.14 0.26 -0.75 4.34 3.70 2qamK1 ALA 46 HB3 -0.00 0.07 -0.08 -0.04 1.41 1.35 2qamK1 ILE 47 H -0.00 -0.05 0.17 -0.55 8.25 7.81 2qamK1 ILE 47 HA -0.01 0.28 0.72 -0.75 4.18 4.41 2qamK1 ILE 47 HB -0.01 -0.29 0.12 -0.04 1.89 1.68 2qamK1 ILE 47 HG12 -0.01 0.10 0.11 -0.04 1.49 1.64 2qamK1 ILE 47 HG13 -0.02 0.08 -0.02 -0.04 1.21 1.21 2qamK1 ILE 47 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 2qamK1 ILE 47 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.84 2qamK1 PRO 48 HA -0.00 0.13 0.40 -0.51 4.44 4.46 2qamK1 PRO 48 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2qamK1 PRO 48 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 2qamK1 PRO 48 HG2 -0.00 -0.13 0.11 -0.04 2.03 1.97 2qamK1 PRO 48 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 2qamK1 PRO 48 HD2 -0.01 -0.00 0.21 -0.04 3.68 3.84 2qamK1 PRO 48 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 2qamK1 ARG 49 H 0.00 -0.07 -0.23 -0.55 8.46 7.61 2qamK1 ARG 49 HA 0.00 0.26 0.83 -0.75 4.34 4.67 2qamK1 ARG 49 HB2 0.01 -0.28 0.22 -0.04 1.90 1.81 2qamK1 ARG 49 HB3 0.01 0.12 0.09 -0.04 1.80 1.97 2qamK1 ARG 49 HG2 0.00 0.10 -0.10 -0.04 1.67 1.63 2qamK1 ARG 49 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.52 2qamK1 ARG 49 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2qamK1 ARG 49 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 2qamK1 GLY 50 H 0.01 0.03 0.11 -0.55 8.43 8.02 2qamK1 GLY 50 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 2qamK1 GLY 50 HA3 0.01 -0.17 0.42 -0.51 4.01 3.76 2qamK1 LYS 51 H 0.01 -0.12 0.22 -0.55 8.42 7.98 2qamK1 LYS 51 HA 0.01 0.27 0.88 -0.75 4.32 4.72 2qamK1 LYS 51 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 2qamK1 LYS 51 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 2qamK1 LYS 51 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 2qamK1 LYS 51 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2qamK1 LYS 51 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2qamK1 LYS 51 HD3 0.01 0.08 -0.06 -0.04 1.68 1.67 2qamK1 LYS 51 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2qamK1 LYS 51 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2qamK1 VAL 52 H 0.01 -0.15 0.08 -0.55 8.24 7.63 2qamK1 VAL 52 HA 0.01 0.21 0.93 -0.75 4.13 4.53 2qamK1 VAL 52 HB 0.01 0.09 -0.03 -0.04 2.12 2.14 2qamK1 VAL 52 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2qamK1 VAL 52 HG23 0.01 -0.07 -0.07 -0.04 0.95 0.78 2qamK1 LYS 53 H 0.00 0.15 0.09 -0.55 8.42 8.11 2qamK1 LYS 53 HA 0.00 0.12 0.66 -0.75 4.32 4.36 2qamK1 LYS 53 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2qamK1 LYS 53 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 2qamK1 LYS 53 HG2 0.00 0.34 -0.26 -0.04 1.46 1.51 2qamK1 LYS 53 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 2qamK1 LYS 53 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2qamK1 LYS 53 HD3 0.00 -0.14 0.12 -0.04 1.68 1.62 2qamK1 LYS 53 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2qamK1 LYS 53 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2qamK1 LYS 54 H -0.00 0.14 0.04 -0.55 8.42 8.05 2qamK1 LYS 54 HA -0.00 0.02 0.15 -0.75 4.32 3.73 2qamK1 LYS 54 HB2 -0.00 0.02 -0.04 -0.04 1.87 1.80 2qamK1 LYS 54 HB3 -0.00 0.14 -0.14 -0.04 1.79 1.75 2qamK1 LYS 54 HG2 -0.00 -0.01 -0.26 -0.04 1.46 1.15 2qamK1 LYS 54 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.35 2qamK1 LYS 54 HD2 -0.00 -0.17 0.09 -0.04 1.69 1.56 2qamK1 LYS 54 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2qamK1 LYS 54 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2qamK1 LYS 54 HE3 -0.00 0.19 -0.05 -0.04 2.99 3.08 2qamK1 GLY 55 H -0.00 0.44 0.14 -0.55 8.43 8.46 2qamK1 GLY 55 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2qamK1 GLY 55 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2qamK1 ASP 56 H 0.00 0.29 -0.85 -0.55 8.40 7.30 2qamK1 ASP 56 HA 0.00 0.01 0.40 -0.75 4.63 4.29 2qamK1 ASP 56 HB2 0.00 0.14 0.06 -0.04 2.71 2.87 2qamK1 ASP 56 HB3 0.00 -0.12 -0.10 -0.04 2.70 2.45 2qamK1 VAL 57 H 0.00 0.14 0.11 -0.55 8.24 7.95 2qamK1 VAL 57 HA 0.00 0.23 1.06 -0.75 4.13 4.67 2qamK1 VAL 57 HB 0.00 -0.08 0.25 -0.04 2.12 2.25 2qamK1 VAL 57 HG13 0.00 0.03 0.00 -0.04 0.97 0.97 2qamK1 VAL 57 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 2qamK1 LEU 58 H 0.00 0.08 -0.12 -0.55 8.37 7.79 2qamK1 LEU 58 HA 0.01 0.17 0.90 -0.75 4.35 4.67 2qamK1 LEU 58 HB2 0.01 -0.06 0.26 -0.04 1.64 1.80 2qamK1 LEU 58 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2qamK1 LEU 58 HG 0.01 0.02 -0.12 -0.04 1.64 1.50 2qamK1 LEU 58 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2qamK1 LEU 58 HD23 0.00 -0.03 -0.23 -0.04 0.89 0.60 2qamK1 LYS 59 H 0.01 0.31 0.21 -0.55 8.42 8.41 2qamK1 LYS 59 HA 0.01 0.15 1.03 -0.75 4.32 4.76 2qamK1 LYS 59 HB2 0.03 0.13 -0.04 -0.04 1.87 1.95 2qamK1 LYS 59 HB3 0.03 -0.02 0.02 -0.04 1.79 1.77 2qamK1 LYS 59 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 2qamK1 LYS 59 HG3 0.01 -0.18 -0.30 -0.04 1.46 0.95 2qamK1 LYS 59 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.51 2qamK1 LYS 59 HD3 0.02 0.23 0.08 -0.04 1.68 1.98 2qamK1 LYS 59 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2qamK1 LYS 59 HE3 0.02 -0.07 -0.09 -0.04 2.99 2.81 2qamK1 ALA 60 H 0.01 0.58 0.35 -0.55 8.40 8.79 2qamK1 ALA 60 HA -0.00 0.23 0.56 -0.75 4.34 4.37 2qamK1 ALA 60 HB3 -0.01 -0.04 -0.32 -0.04 1.41 0.99 2qamK1 VAL 61 H -0.07 0.40 0.21 -0.55 8.24 8.23 2qamK1 VAL 61 HA -0.07 0.45 1.02 -0.75 4.13 4.77 2qamK1 VAL 61 HB -0.44 0.09 -0.14 -0.04 2.12 1.59 2qamK1 VAL 61 HG13 -0.25 -0.01 -0.23 -0.04 0.97 0.44 2qamK1 VAL 61 HG23 -0.28 0.03 0.05 -0.04 0.95 0.71 2qamK1 VAL 62 H -0.06 0.42 0.11 -0.55 8.24 8.16 2qamK1 VAL 62 HA -0.06 0.03 0.51 -0.75 4.13 3.85 2qamK1 VAL 62 HB -0.03 -0.00 -0.27 -0.04 2.12 1.78 2qamK1 VAL 62 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 2qamK1 VAL 62 HG23 -0.01 0.06 -0.14 -0.04 0.95 0.82 2qamK1 VAL 63 H -0.10 0.60 0.51 -0.55 8.24 8.69 2qamK1 VAL 63 HA -0.13 0.19 0.91 -0.75 4.13 4.34 2qamK1 VAL 63 HB -0.14 -0.02 -0.10 -0.04 2.12 1.82 2qamK1 VAL 63 HG13 -0.16 0.01 -0.07 -0.04 0.97 0.70 2qamK1 VAL 63 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.66 2qamK1 ARG 64 H -0.15 0.40 0.26 -0.55 8.46 8.43 2qamK1 ARG 64 HA -0.33 0.11 0.77 -0.75 4.34 4.14 2qamK1 ARG 64 HB2 -0.33 -0.04 0.01 -0.04 1.90 1.50 2qamK1 ARG 64 HB3 -0.49 0.02 -0.08 -0.04 1.80 1.21 2qamK1 ARG 64 HG2 -2.15 -0.07 -0.06 -0.04 1.67 -0.66 2qamK1 ARG 64 HG3 -1.35 0.20 -0.05 -0.04 1.67 0.44 2qamK1 ARG 64 HD2 -0.43 0.66 -0.01 -0.04 3.22 3.40 2qamK1 ARG 64 HD3 -0.34 -0.20 -0.37 -0.04 3.22 2.28 2qamK1 THR 65 H 0.17 0.19 0.12 -0.55 8.28 8.22 2qamK1 THR 65 HA 0.03 0.20 0.91 -0.75 4.39 4.78 2qamK1 THR 65 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 2qamK1 THR 65 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 2qamK1 LYS 66 H 0.04 0.15 0.19 -0.55 8.42 8.24 2qamK1 LYS 66 HA 0.07 0.46 0.85 -0.75 4.32 4.94 2qamK1 LYS 66 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 2qamK1 LYS 66 HB3 0.01 0.05 0.05 -0.04 1.79 1.87 2qamK1 LYS 66 HG2 0.04 0.10 0.11 -0.04 1.46 1.67 2qamK1 LYS 66 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.32 2qamK1 LYS 66 HD2 0.01 0.04 0.04 -0.04 1.69 1.73 2qamK1 LYS 66 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 2qamK1 LYS 66 HE2 0.01 -0.06 0.06 -0.04 2.99 2.96 2qamK1 LYS 66 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2qamK1 LYS 67 H 0.02 0.03 0.07 -0.55 8.42 7.98 2qamK1 LYS 67 HA -0.01 0.12 0.47 -0.75 4.32 4.15 2qamK1 LYS 67 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.86 2qamK1 LYS 67 HB3 -0.01 0.07 0.10 -0.04 1.79 1.92 2qamK1 LYS 67 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 2qamK1 LYS 67 HG3 -0.06 0.01 0.02 -0.04 1.46 1.38 2qamK1 LYS 67 HD2 -0.02 0.04 0.06 -0.04 1.69 1.73 2qamK1 LYS 67 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 2qamK1 LYS 67 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2qamK1 LYS 67 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 2qamK1 GLY 68 H 0.05 -0.05 -1.10 -0.55 8.43 6.78 2qamK1 GLY 68 HA2 0.03 0.10 0.40 -0.51 4.01 4.02 2qamK1 GLY 68 HA3 -0.02 -0.04 0.03 -0.51 4.01 3.47 2qamK1 VAL 69 H -0.02 0.17 0.16 -0.55 8.24 8.00 2qamK1 VAL 69 HA 0.03 0.12 0.73 -0.75 4.13 4.25 2qamK1 VAL 69 HB 0.05 -0.03 0.15 -0.04 2.12 2.24 2qamK1 VAL 69 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 2qamK1 VAL 69 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.76 2qamK1 ARG 70 H 0.01 0.15 0.11 -0.55 8.46 8.18 2qamK1 ARG 70 HA -0.01 0.23 0.77 -0.75 4.34 4.57 2qamK1 ARG 70 HB2 -0.00 0.08 -0.11 -0.04 1.90 1.82 2qamK1 ARG 70 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.72 2qamK1 ARG 70 HG2 0.01 -0.11 0.13 -0.04 1.67 1.66 2qamK1 ARG 70 HG3 0.01 0.00 -0.08 -0.04 1.67 1.56 2qamK1 ARG 70 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2qamK1 ARG 70 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2qamK1 ARG 71 H -0.00 0.50 0.16 -0.55 8.46 8.57 2qamK1 ARG 71 HA 0.01 0.21 0.81 -0.75 4.34 4.61 2qamK1 ARG 71 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 2qamK1 ARG 71 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 2qamK1 ARG 71 HG2 0.01 0.05 -0.56 -0.04 1.67 1.13 2qamK1 ARG 71 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.51 2qamK1 ARG 71 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 2qamK1 ARG 71 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2qamK1 PRO 72 HA 0.01 0.07 0.36 -0.51 4.44 4.37 2qamK1 PRO 72 HB2 0.00 -0.13 0.08 -0.04 2.28 2.20 2qamK1 PRO 72 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2qamK1 PRO 72 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2qamK1 PRO 72 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2qamK1 PRO 72 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2qamK1 PRO 72 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 2qamK1 ASP 73 H 0.00 0.06 0.03 -0.55 8.40 7.94 2qamK1 ASP 73 HA -0.00 0.03 0.39 -0.75 4.63 4.29 2qamK1 ASP 73 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 2qamK1 ASP 73 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 2qamK1 GLY 74 H -0.00 0.88 -0.33 -0.55 8.43 8.43 2qamK1 GLY 74 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 2qamK1 GLY 74 HA3 -0.00 0.15 0.87 -0.51 4.01 4.52 2qamK1 SER 75 H -0.01 0.03 -0.23 -0.55 8.46 7.71 2qamK1 SER 75 HA -0.02 0.04 0.38 -0.75 4.49 4.14 2qamK1 SER 75 HB2 -0.02 0.05 0.06 -0.04 3.95 4.01 2qamK1 SER 75 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2qamK1 VAL 76 H -0.03 0.14 0.21 -0.55 8.24 8.01 2qamK1 VAL 76 HA -0.03 0.24 0.89 -0.75 4.13 4.48 2qamK1 VAL 76 HB -0.03 -0.01 -0.06 -0.04 2.12 1.97 2qamK1 VAL 76 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.57 2qamK1 VAL 76 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.82 2qamK1 ILE 77 H -0.06 0.26 0.07 -0.55 8.25 7.97 2qamK1 ILE 77 HA -0.16 0.18 0.90 -0.75 4.18 4.35 2qamK1 ILE 77 HB -0.11 0.02 0.20 -0.04 1.89 1.96 2qamK1 ILE 77 HG12 -0.09 0.05 -0.08 -0.04 1.49 1.33 2qamK1 ILE 77 HG13 -0.06 -0.03 -0.36 -0.04 1.21 0.72 2qamK1 ILE 77 HG23 -0.42 0.00 -0.12 -0.04 0.93 0.35 2qamK1 ILE 77 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2qamK1 ARG 78 H -0.23 0.27 0.10 -0.55 8.46 8.05 2qamK1 ARG 78 HA -0.19 0.09 1.02 -0.75 4.34 4.51 2qamK1 ARG 78 HB2 -0.04 0.20 -0.02 -0.04 1.90 2.00 2qamK1 ARG 78 HB3 -0.04 -0.04 -0.16 -0.04 1.80 1.52 2qamK1 ARG 78 HG2 -0.09 -0.13 -0.16 -0.04 1.67 1.25 2qamK1 ARG 78 HG3 -0.07 0.02 0.03 -0.04 1.67 1.60 2qamK1 ARG 78 HD2 -0.03 0.12 -0.06 -0.04 3.22 3.22 2qamK1 ARG 78 HD3 -0.03 -0.02 -0.21 -0.04 3.22 2.92 2qamK1 PHE 79 H 0.21 0.26 0.22 -0.55 8.34 8.47 2qamK1 PHE 79 HA -0.00 0.13 0.70 -0.75 4.62 4.69 2qamK1 PHE 79 HB2 -0.00 0.07 -0.16 -0.04 3.15 3.01 2qamK1 PHE 79 HB3 -0.00 0.00 0.03 -0.04 3.06 3.05 2qamK1 PHE 79 HD2 -0.00 0.04 0.05 -0.04 7.28 7.33 2qamK1 PHE 79 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.26 2qamK1 PHE 79 HZ -0.00 0.01 -0.17 -0.04 7.32 7.12 2qamK1 ASP 80 H 0.14 0.18 0.07 -0.55 8.40 8.25 2qamK1 ASP 80 HA 0.06 0.12 0.85 -0.75 4.63 4.90 2qamK1 ASP 80 HB2 0.04 0.00 0.22 -0.04 2.71 2.93 2qamK1 ASP 80 HB3 0.03 -0.00 0.06 -0.04 2.70 2.74 2qamK1 GLY 81 H 0.05 0.12 -0.15 -0.55 8.43 7.91 2qamK1 GLY 81 HA2 0.01 -0.06 0.35 -0.51 4.01 3.81 2qamK1 GLY 81 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 2qamK1 ASN 82 H 0.00 0.07 0.13 -0.55 8.53 8.19 2qamK1 ASN 82 HA -0.02 0.38 0.52 -0.75 4.76 4.89 2qamK1 ASN 82 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 2qamK1 ASN 82 HB3 -0.01 0.09 0.14 -0.04 2.79 2.97 2qamK1 ASN 82 HD21 0.00 -0.03 0.07 -0.04 7.03 7.04 2qamK1 ASN 82 HD22 -0.00 0.11 0.10 -0.04 7.74 7.90 2qamK1 ALA 83 H -0.07 0.56 0.41 -0.55 8.40 8.75 2qamK1 ALA 83 HA -0.04 0.14 0.65 -0.75 4.34 4.33 2qamK1 ALA 83 HB3 -0.08 0.02 -0.18 -0.04 1.41 1.12 2qamK1 CYS 84 H -0.04 0.70 0.27 -0.55 8.50 8.88 2qamK1 CYS 84 HA -0.07 0.12 1.00 -0.75 4.58 4.88 2qamK1 CYS 84 HB2 -0.04 -0.04 -0.26 -0.04 2.97 2.59 2qamK1 CYS 84 HB3 -0.04 0.00 -0.30 -0.04 2.97 2.59 2qamK1 VAL 85 H -0.07 0.45 0.24 -0.55 8.24 8.31 2qamK1 VAL 85 HA -0.01 0.01 1.02 -0.75 4.13 4.39 2qamK1 VAL 85 HB -0.09 0.02 0.14 -0.04 2.12 2.15 2qamK1 VAL 85 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.88 2qamK1 VAL 85 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.61 2qamK1 LEU 86 H -0.00 0.11 0.12 -0.55 8.37 8.05 2qamK1 LEU 86 HA -0.00 0.20 0.48 -0.75 4.35 4.28 2qamK1 LEU 86 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 2qamK1 LEU 86 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2qamK1 LEU 86 HG 0.00 -0.08 0.08 -0.04 1.64 1.60 2qamK1 LEU 86 HD13 0.01 0.06 0.03 -0.04 0.93 0.98 2qamK1 LEU 86 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2qamK1 LEU 87 H 0.01 0.42 0.26 -0.55 8.37 8.52 2qamK1 LEU 87 HA 0.02 -0.15 0.40 -0.75 4.35 3.87 2qamK1 LEU 87 HB2 0.05 0.42 -0.72 -0.04 1.64 1.34 2qamK1 LEU 87 HB3 0.03 0.05 -0.31 -0.04 1.64 1.37 2qamK1 LEU 87 HG 0.04 0.00 -0.35 -0.04 1.64 1.29 2qamK1 LEU 87 HD13 0.11 -0.01 -0.26 -0.04 0.93 0.73 2qamK1 LEU 87 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.60 2qamK1 ASN 88 H 0.02 0.41 -0.01 -0.55 8.53 8.41 2qamK1 ASN 88 HA 0.01 -0.14 0.35 -0.75 4.76 4.22 2qamK1 ASN 88 HB2 0.01 -0.07 0.07 -0.04 2.88 2.85 2qamK1 ASN 88 HB3 0.02 0.60 0.12 -0.04 2.79 3.48 2qamK1 ASN 88 HD21 0.01 -0.41 -0.11 -0.04 7.03 6.48 2qamK1 ASN 88 HD22 0.01 0.56 -0.24 -0.04 7.74 8.04 2qamK1 ASN 89 H 0.01 0.03 0.17 -0.55 8.53 8.20 2qamK1 ASN 89 HA 0.02 0.12 0.47 -0.75 4.76 4.60 2qamK1 ASN 89 HB2 0.01 0.00 0.21 -0.04 2.88 3.06 2qamK1 ASN 89 HB3 0.01 -0.17 0.25 -0.04 2.79 2.83 2qamK1 ASN 89 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2qamK1 ASN 89 HD22 0.01 0.07 0.12 -0.04 7.74 7.90 2qamK1 ASN 90 H 0.01 0.05 0.07 -0.55 8.53 8.12 2qamK1 ASN 90 HA 0.01 0.05 0.35 -0.75 4.76 4.41 2qamK1 ASN 90 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 2qamK1 ASN 90 HB3 0.00 -0.01 0.12 -0.04 2.79 2.87 2qamK1 ASN 90 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2qamK1 ASN 90 HD22 0.01 -0.01 0.10 -0.04 7.74 7.79 2qamK1 SER 91 H 0.01 0.05 -0.35 -0.55 8.46 7.62 2qamK1 SER 91 HA 0.00 0.23 1.02 -0.75 4.49 4.99 2qamK1 SER 91 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 2qamK1 SER 91 HB3 0.00 0.01 0.12 -0.04 3.93 4.01 2qamK1 GLU 92 H 0.02 0.26 -0.21 -0.55 8.60 8.12 2qamK1 GLU 92 HA 0.05 0.14 0.20 -0.75 4.29 3.93 2qamK1 GLU 92 HB2 0.01 0.08 -0.09 -0.04 2.09 2.05 2qamK1 GLU 92 HB3 0.07 -0.14 0.15 -0.04 1.99 2.02 2qamK1 GLU 92 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.13 2qamK1 GLU 92 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2qamK1 GLN 93 H 0.09 0.02 0.09 -0.55 8.47 8.13 2qamK1 GLN 93 HA 0.09 0.00 0.43 -0.75 4.36 4.13 2qamK1 GLN 93 HB2 0.03 0.25 -0.15 -0.04 2.15 2.24 2qamK1 GLN 93 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 2qamK1 GLN 93 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2qamK1 GLN 93 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 2qamK1 GLN 93 HE21 0.07 -0.16 -0.02 -0.04 6.97 6.82 2qamK1 GLN 93 HE22 0.05 0.08 0.11 -0.04 7.69 7.88 2qamK1 PRO 94 HA 0.03 0.16 0.56 -0.51 4.44 4.68 2qamK1 PRO 94 HB2 0.01 0.09 -0.07 -0.04 2.28 2.27 2qamK1 PRO 94 HB3 0.01 0.01 0.06 -0.04 2.02 2.07 2qamK1 PRO 94 HG2 0.02 0.08 -0.01 -0.04 2.03 2.08 2qamK1 PRO 94 HG3 0.03 0.03 -0.06 -0.04 2.03 1.99 2qamK1 PRO 94 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2qamK1 PRO 94 HD3 0.09 0.09 0.15 -0.04 3.65 3.94 2qamK1 ILE 95 H 0.01 0.19 0.09 -0.55 8.25 7.99 2qamK1 ILE 95 HA 0.01 0.18 0.75 -0.75 4.18 4.38 2qamK1 ILE 95 HB 0.01 -0.06 -0.08 -0.04 1.89 1.73 2qamK1 ILE 95 HG12 0.01 -0.05 -0.14 -0.04 1.49 1.27 2qamK1 ILE 95 HG13 0.01 -0.00 -0.39 -0.04 1.21 0.79 2qamK1 ILE 95 HG23 0.01 0.04 -0.22 -0.04 0.93 0.72 2qamK1 ILE 95 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2qamK1 GLY 96 H 0.01 -0.01 0.05 -0.55 8.43 7.94 2qamK1 GLY 96 HA2 0.02 0.04 0.46 -0.51 4.01 4.02 2qamK1 GLY 96 HA3 0.02 0.02 0.33 -0.51 4.01 3.88 2qamK1 THR 97 H -0.01 -0.07 0.17 -0.55 8.28 7.82 2qamK1 THR 97 HA -0.02 0.29 0.82 -0.75 4.39 4.73 2qamK1 THR 97 HB -0.03 0.04 0.03 -0.04 4.32 4.32 2qamK1 THR 97 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2qamK1 ARG 98 H -0.08 -0.11 0.18 -0.55 8.46 7.89 2qamK1 ARG 98 HA -0.16 0.29 0.89 -0.75 4.34 4.61 2qamK1 ARG 98 HB2 -0.44 -0.10 0.01 -0.04 1.90 1.33 2qamK1 ARG 98 HB3 -0.38 0.09 0.03 -0.04 1.80 1.50 2qamK1 ARG 98 HG2 -0.09 -0.12 0.00 -0.04 1.67 1.42 2qamK1 ARG 98 HG3 -0.13 0.02 -0.01 -0.04 1.67 1.50 2qamK1 ARG 98 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.06 2qamK1 ARG 98 HD3 -0.11 0.07 -0.02 -0.04 3.22 3.12 2qamK1 ILE 99 H -0.24 0.23 0.14 -0.55 8.25 7.83 2qamK1 ILE 99 HA -0.13 0.19 1.08 -0.75 4.18 4.56 2qamK1 ILE 99 HB -0.09 -0.01 0.12 -0.04 1.89 1.87 2qamK1 ILE 99 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 2qamK1 ILE 99 HG13 -0.04 -0.04 -0.11 -0.04 1.21 0.98 2qamK1 ILE 99 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.70 2qamK1 ILE 99 HD13 -0.06 -0.04 -0.52 -0.04 0.88 0.22 2qamK1 PHE 100 H 0.17 0.79 0.30 -0.55 8.34 9.06 2qamK1 PHE 100 HA -0.02 0.04 0.69 -0.75 4.62 4.58 2qamK1 PHE 100 HB2 -0.03 0.05 -0.01 -0.04 3.15 3.12 2qamK1 PHE 100 HB3 -0.02 -0.10 0.08 -0.04 3.06 2.99 2qamK1 PHE 100 HD2 -0.02 0.10 -0.30 -0.04 7.28 7.03 2qamK1 PHE 100 HE2 -0.01 -0.05 -0.38 -0.04 7.38 6.90 2qamK1 PHE 100 HZ -0.01 -0.10 -0.07 -0.04 7.32 7.10 2qamK1 GLY 101 H 0.13 -0.01 0.12 -0.55 8.43 8.12 2qamK1 GLY 101 HA2 0.05 -0.04 0.39 -0.51 4.01 3.90 2qamK1 GLY 101 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 2qamK1 PRO 102 HA 0.03 -0.14 0.53 -0.51 4.44 4.35 2qamK1 PRO 102 HB2 0.14 0.11 -0.03 -0.04 2.28 2.47 2qamK1 PRO 102 HB3 0.07 -0.02 0.05 -0.04 2.02 2.07 2qamK1 PRO 102 HG2 0.16 0.07 0.04 -0.04 2.03 2.26 2qamK1 PRO 102 HG3 0.14 0.00 0.05 -0.04 2.03 2.18 2qamK1 PRO 102 HD2 0.04 0.08 0.20 -0.04 3.68 3.97 2qamK1 PRO 102 HD3 0.06 0.07 0.15 -0.04 3.65 3.89 2qamK1 VAL 103 H 0.02 0.10 0.04 -0.55 8.24 7.85 2qamK1 VAL 103 HA -0.11 0.23 0.80 -0.75 4.13 4.30 2qamK1 VAL 103 HB -0.03 -0.17 0.20 -0.04 2.12 2.08 2qamK1 VAL 103 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2qamK1 VAL 103 HG23 0.01 0.10 -0.04 -0.04 0.95 0.99 2qamK1 THR 104 H 0.01 0.15 0.22 -0.55 8.28 8.11 2qamK1 THR 104 HA 0.13 0.19 0.95 -0.75 4.39 4.90 2qamK1 THR 104 HB 0.09 -0.30 0.04 -0.04 4.32 4.11 2qamK1 THR 104 HG23 0.32 0.02 -0.00 -0.04 1.22 1.52 2qamK1 ARG 105 H 0.06 0.16 0.15 -0.55 8.46 8.28 2qamK1 ARG 105 HA 0.04 0.15 0.46 -0.75 4.34 4.23 2qamK1 ARG 105 HB2 0.03 0.01 0.16 -0.04 1.90 2.06 2qamK1 ARG 105 HB3 0.03 0.01 0.12 -0.04 1.80 1.93 2qamK1 ARG 105 HG2 0.03 0.02 -0.19 -0.04 1.67 1.49 2qamK1 ARG 105 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 2qamK1 ARG 105 HD2 0.03 0.02 0.08 -0.04 3.22 3.32 2qamK1 ARG 105 HD3 0.05 -0.13 0.16 -0.04 3.22 3.26 2qamK1 GLU 106 H 0.06 0.06 -0.66 -0.55 8.60 7.51 2qamK1 GLU 106 HA 0.05 0.11 0.48 -0.75 4.29 4.17 2qamK1 GLU 106 HB2 0.05 0.07 -0.05 -0.04 2.09 2.12 2qamK1 GLU 106 HB3 0.06 0.02 -0.04 -0.04 1.99 1.98 2qamK1 GLU 106 HG2 0.06 0.01 -0.03 -0.04 2.34 2.33 2qamK1 GLU 106 HG3 0.05 0.03 -0.01 -0.04 2.34 2.36 2qamK1 LEU 107 H 0.05 0.43 -0.16 -0.55 8.37 8.13 2qamK1 LEU 107 HA 0.17 0.14 0.64 -0.75 4.35 4.54 2qamK1 LEU 107 HB2 0.03 0.11 0.07 -0.04 1.64 1.81 2qamK1 LEU 107 HB3 0.06 -0.05 0.16 -0.04 1.64 1.77 2qamK1 LEU 107 HG -0.13 0.02 0.05 -0.04 1.64 1.53 2qamK1 LEU 107 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.74 2qamK1 LEU 107 HD23 -0.02 -0.02 0.12 -0.04 0.89 0.93 2qamK1 ARG 108 H 0.06 0.30 -0.65 -0.55 8.46 7.62 2qamK1 ARG 108 HA 0.05 0.06 0.28 -0.75 4.34 3.98 2qamK1 ARG 108 HB2 0.03 -0.03 0.10 -0.04 1.90 1.96 2qamK1 ARG 108 HB3 0.04 0.08 0.11 -0.04 1.80 1.99 2qamK1 ARG 108 HG2 0.03 0.15 -0.01 -0.04 1.67 1.80 2qamK1 ARG 108 HG3 0.03 -0.05 -0.46 -0.04 1.67 1.15 2qamK1 ARG 108 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2qamK1 ARG 108 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 2qamK1 SER 109 H 0.11 0.03 -1.14 -0.55 8.46 6.92 2qamK1 SER 109 HA 0.02 0.05 0.39 -0.75 4.49 4.19 2qamK1 SER 109 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.93 2qamK1 SER 109 HB3 0.07 0.15 0.08 -0.04 3.93 4.20 2qamK1 GLU 110 H -0.01 0.17 0.18 -0.55 8.60 8.39 2qamK1 GLU 110 HA -0.00 0.10 0.38 -0.75 4.29 4.02 2qamK1 GLU 110 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.16 2qamK1 GLU 110 HB3 -0.02 0.02 0.22 -0.04 1.99 2.17 2qamK1 GLU 110 HG2 -0.01 -0.00 0.08 -0.04 2.34 2.37 2qamK1 GLU 110 HG3 -0.00 0.02 0.09 -0.04 2.34 2.40 2qamK1 LYS 111 H -0.10 0.15 -1.04 -0.55 8.42 6.87 2qamK1 LYS 111 HA -0.13 0.23 0.92 -0.75 4.32 4.59 2qamK1 LYS 111 HB2 -0.61 0.04 -0.02 -0.04 1.87 1.23 2qamK1 LYS 111 HB3 -0.23 0.04 0.02 -0.04 1.79 1.59 2qamK1 LYS 111 HG2 -0.24 -0.04 -0.13 -0.04 1.46 1.02 2qamK1 LYS 111 HG3 -0.27 0.05 -0.06 -0.04 1.46 1.14 2qamK1 LYS 111 HD2 -0.10 0.07 -0.12 -0.04 1.69 1.49 2qamK1 LYS 111 HD3 -0.10 -0.04 -0.63 -0.04 1.68 0.87 2qamK1 LYS 111 HE2 -0.05 -0.19 -0.02 -0.04 2.99 2.68 2qamK1 LYS 111 HE3 -0.06 0.08 -0.03 -0.04 2.99 2.95 2qamK1 PHE 112 H 0.02 0.55 0.21 -0.55 8.34 8.56 2qamK1 PHE 112 HA -0.00 0.18 0.89 -0.75 4.62 4.94 2qamK1 PHE 112 HB2 0.00 0.19 0.17 -0.04 3.15 3.47 2qamK1 PHE 112 HB3 -0.00 -0.06 0.18 -0.04 3.06 3.14 2qamK1 PHE 112 HD2 0.00 -0.01 0.07 -0.04 7.28 7.31 2qamK1 PHE 112 HE2 0.00 0.05 -0.02 -0.04 7.38 7.37 2qamK1 PHE 112 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 2qamK1 MET 113 H 0.06 0.12 -0.01 -0.55 8.47 8.08 2qamK1 MET 113 HA 0.06 0.07 0.28 -0.75 4.52 4.18 2qamK1 MET 113 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.08 2qamK1 MET 113 HB3 0.02 0.03 -0.06 -0.04 2.03 1.98 2qamK1 MET 113 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 2qamK1 MET 113 HG3 0.01 0.06 -0.03 -0.04 2.56 2.56 2qamK1 MET 113 HE3 0.04 0.06 -0.14 -0.04 2.10 2.02 2qamK1 LYS 114 H 0.05 0.08 -0.39 -0.55 8.42 7.60 2qamK1 LYS 114 HA 0.02 0.03 0.25 -0.75 4.32 3.86 2qamK1 LYS 114 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 2qamK1 LYS 114 HB3 0.06 0.01 -0.03 -0.04 1.79 1.78 2qamK1 LYS 114 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2qamK1 LYS 114 HG3 0.01 0.05 -0.14 -0.04 1.46 1.35 2qamK1 LYS 114 HD2 0.01 -0.00 0.09 -0.04 1.69 1.74 2qamK1 LYS 114 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2qamK1 LYS 114 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 2qamK1 LYS 114 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2qamK1 ILE 115 H 0.07 0.69 -0.33 -0.55 8.25 8.12 2qamK1 ILE 115 HA -0.01 0.15 0.68 -0.75 4.18 4.25 2qamK1 ILE 115 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 2qamK1 ILE 115 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.21 2qamK1 ILE 115 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.11 2qamK1 ILE 115 HG23 -0.00 0.16 0.09 -0.04 0.93 1.14 2qamK1 ILE 115 HD13 -0.09 -0.01 -0.06 -0.04 0.88 0.67 2qamK1 ILE 116 H 0.03 0.20 0.02 -0.55 8.25 7.96 2qamK1 ILE 116 HA 0.00 0.08 0.33 -0.75 4.18 3.84 2qamK1 ILE 116 HB 0.02 -0.03 -0.01 -0.04 1.89 1.83 2qamK1 ILE 116 HG12 0.05 -0.04 -0.17 -0.04 1.49 1.29 2qamK1 ILE 116 HG13 0.05 0.04 0.03 -0.04 1.21 1.29 2qamK1 ILE 116 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2qamK1 ILE 116 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.66 2qamK1 SER 117 H 0.01 0.22 -1.00 -0.55 8.46 7.14 2qamK1 SER 117 HA 0.00 0.05 0.46 -0.75 4.49 4.25 2qamK1 SER 117 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.92 2qamK1 SER 117 HB3 0.01 -0.08 -0.07 -0.04 3.93 3.74 2qamK1 LEU 118 H -0.02 0.35 -0.56 -0.55 8.37 7.60 2qamK1 LEU 118 HA -0.03 0.08 1.06 -0.75 4.35 4.70 2qamK1 LEU 118 HB2 -0.05 0.22 0.17 -0.04 1.64 1.94 2qamK1 LEU 118 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.52 2qamK1 LEU 118 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2qamK1 LEU 118 HD13 -0.03 -0.05 -0.01 -0.04 0.93 0.80 2qamK1 LEU 118 HD23 -0.11 0.06 0.17 -0.04 0.89 0.97 2qamK1 ALA 119 H -0.03 0.07 0.10 -0.55 8.40 7.99 2qamK1 ALA 119 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 2qamK1 ALA 119 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 2qamK1 PRO 120 HA 0.01 -0.10 0.23 -0.51 4.44 4.07 2qamK1 PRO 120 HB2 -0.00 0.09 0.11 -0.04 2.28 2.43 2qamK1 PRO 120 HB3 0.01 -0.18 -0.39 -0.04 2.02 1.42 2qamK1 PRO 120 HG2 -0.03 0.31 -0.21 -0.04 2.03 2.06 2qamK1 PRO 120 HG3 0.00 -0.24 -0.11 -0.04 2.03 1.63 2qamK1 PRO 120 HD2 -0.04 0.30 -0.62 -0.04 3.68 3.28 2qamK1 PRO 120 HD3 -0.05 -0.07 0.03 -0.04 3.65 3.52 2qamK1 GLU 121 H 0.02 0.04 0.16 -0.55 8.60 8.28 2qamK1 GLU 121 HA 0.02 0.26 0.71 -0.75 4.29 4.54 2qamK1 GLU 121 HB2 0.06 -0.02 0.04 -0.04 2.09 2.12 2qamK1 GLU 121 HB3 0.04 -0.29 0.21 -0.04 1.99 1.91 2qamK1 GLU 121 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 2qamK1 GLU 121 HG3 0.03 0.03 -0.53 -0.04 2.34 1.82 2qamK1 VAL 122 H 0.04 0.12 0.04 -0.55 8.24 7.89 2qamK1 VAL 122 HA 0.03 0.05 0.12 -0.75 4.13 3.57 2qamK1 VAL 122 HB 0.09 0.38 -0.08 -0.04 2.12 2.47 2qamK1 VAL 122 HG13 0.05 -0.03 0.06 -0.04 0.97 1.01 2qamK1 VAL 122 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00