============================================================================= 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 29 0.900 -44.728 81.072 165.865 -99.200 -91.000 TYR 32 0.840 -35.486 74.567 165.217 -99.200 -91.000 PHE 79 1.000 -28.987 59.646 157.931 -99.200 -91.000 PHE 100 1.000 -31.397 57.603 142.737 -99.200 -91.000 PHE 112 1.000 -43.931 58.923 155.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22K1 MET 1 HA 0.07 0.26 0.33 -0.75 4.52 4.42 3i22K1 MET 1 HB2 -0.17 -0.08 -0.08 -0.04 2.15 1.79 3i22K1 MET 1 HB3 -0.18 -0.00 0.01 -0.04 2.03 1.82 3i22K1 MET 1 HG2 -0.10 -0.04 0.05 -0.04 2.63 2.50 3i22K1 MET 1 HG3 -0.05 0.05 0.10 -0.04 2.56 2.62 3i22K1 MET 1 HE3 -0.49 -0.01 -0.03 -0.04 2.10 1.53 3i22K1 ILE 2 H 0.10 -0.08 0.20 -0.55 8.25 7.92 3i22K1 ILE 2 HA 0.06 0.16 0.46 -0.75 4.18 4.11 3i22K1 ILE 2 HB 0.05 -0.24 0.16 -0.04 1.89 1.83 3i22K1 ILE 2 HG12 0.03 -0.03 -0.10 -0.04 1.49 1.36 3i22K1 ILE 2 HG13 0.03 0.07 -0.08 -0.04 1.21 1.20 3i22K1 ILE 2 HG23 0.03 0.05 -0.12 -0.04 0.93 0.85 3i22K1 ILE 2 HD13 0.04 0.00 -0.24 -0.04 0.88 0.64 3i22K1 GLN 3 H 0.06 -0.14 0.09 -0.55 8.47 7.94 3i22K1 GLN 3 HA -0.01 0.03 0.36 -0.75 4.36 3.99 3i22K1 GLN 3 HB2 -0.06 0.02 0.12 -0.04 2.15 2.19 3i22K1 GLN 3 HB3 0.11 -0.07 -0.33 -0.04 2.02 1.68 3i22K1 GLN 3 HG2 0.05 0.15 -0.03 -0.04 2.40 2.53 3i22K1 GLN 3 HG3 0.01 0.02 -0.16 -0.04 2.39 2.21 3i22K1 GLN 3 HE21 0.07 -0.07 -0.02 -0.04 6.97 6.91 3i22K1 GLN 3 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 3i22K1 GLU 4 H -0.03 0.09 0.03 -0.55 8.60 8.14 3i22K1 GLU 4 HA -0.01 -0.03 0.03 -0.75 4.29 3.54 3i22K1 GLU 4 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.05 3i22K1 GLU 4 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.88 3i22K1 GLU 4 HG2 -0.02 -0.03 -0.40 -0.04 2.34 1.85 3i22K1 GLU 4 HG3 -0.04 -0.12 -0.10 -0.04 2.34 2.04 3i22K1 GLN 5 H -0.00 0.39 0.13 -0.55 8.47 8.45 3i22K1 GLN 5 HA 0.00 0.02 0.32 -0.75 4.36 3.95 3i22K1 GLN 5 HB2 0.01 0.12 0.42 -0.04 2.15 2.66 3i22K1 GLN 5 HB3 0.01 -0.08 0.17 -0.04 2.02 2.07 3i22K1 GLN 5 HG2 -0.00 -0.06 -0.60 -0.04 2.40 1.70 3i22K1 GLN 5 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 3i22K1 GLN 5 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3i22K1 GLN 5 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 3i22K1 THR 6 H 0.01 0.06 0.06 -0.55 8.28 7.86 3i22K1 THR 6 HA 0.02 -0.05 0.39 -0.75 4.39 3.99 3i22K1 THR 6 HB 0.02 0.07 0.10 -0.04 4.32 4.47 3i22K1 THR 6 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 3i22K1 MET 7 H 0.01 0.10 0.11 -0.55 8.47 8.14 3i22K1 MET 7 HA 0.01 0.09 0.56 -0.75 4.52 4.42 3i22K1 MET 7 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 3i22K1 MET 7 HB3 0.01 -0.00 0.11 -0.04 2.03 2.11 3i22K1 MET 7 HG2 0.00 -0.00 -0.01 -0.04 2.63 2.58 3i22K1 MET 7 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.46 3i22K1 MET 7 HE3 0.00 0.02 -0.22 -0.04 2.10 1.86 3i22K1 LEU 8 H 0.01 0.39 0.25 -0.55 8.37 8.47 3i22K1 LEU 8 HA 0.01 0.23 0.96 -0.75 4.35 4.79 3i22K1 LEU 8 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 3i22K1 LEU 8 HB3 0.01 -0.00 -0.16 -0.04 1.64 1.45 3i22K1 LEU 8 HG 0.02 -0.03 -0.32 -0.04 1.64 1.27 3i22K1 LEU 8 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 3i22K1 LEU 8 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.64 3i22K1 ASN 9 H 0.00 0.77 0.41 -0.55 8.53 9.17 3i22K1 ASN 9 HA -0.00 0.01 0.73 -0.75 4.76 4.74 3i22K1 ASN 9 HB2 -0.00 -0.02 -0.05 -0.04 2.88 2.77 3i22K1 ASN 9 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.79 3i22K1 ASN 9 HD21 0.00 0.00 -0.00 -0.04 7.03 7.00 3i22K1 ASN 9 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 3i22K1 VAL 10 H -0.01 0.13 0.07 -0.55 8.24 7.88 3i22K1 VAL 10 HA 0.02 0.17 0.98 -0.75 4.13 4.54 3i22K1 VAL 10 HB 0.00 0.34 0.05 -0.04 2.12 2.46 3i22K1 VAL 10 HG13 0.04 -0.17 -0.19 -0.04 0.97 0.61 3i22K1 VAL 10 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.75 3i22K1 ALA 11 H 0.03 0.92 0.39 -0.55 8.40 9.20 3i22K1 ALA 11 HA 0.10 0.16 0.58 -0.75 4.34 4.43 3i22K1 ALA 11 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 3i22K1 ASP 12 H 0.10 0.06 -0.25 -0.55 8.40 7.76 3i22K1 ASP 12 HA 0.14 0.30 0.94 -0.75 4.63 5.26 3i22K1 ASP 12 HB2 0.05 -0.07 0.25 -0.04 2.71 2.91 3i22K1 ASP 12 HB3 0.04 0.01 0.03 -0.04 2.70 2.75 3i22K1 ASN 13 H 0.15 0.16 0.14 -0.55 8.53 8.43 3i22K1 ASN 13 HA 0.25 0.12 0.67 -0.75 4.76 5.05 3i22K1 ASN 13 HB2 0.17 -0.02 0.03 -0.04 2.88 3.02 3i22K1 ASN 13 HB3 0.45 0.05 -0.04 -0.04 2.79 3.21 3i22K1 ASN 13 HD21 0.02 -0.05 -0.17 -0.04 7.03 6.79 3i22K1 ASN 13 HD22 0.07 0.08 -0.10 -0.04 7.74 7.75 3i22K1 SER 14 H 0.05 0.08 0.14 -0.55 8.46 8.19 3i22K1 SER 14 HA 0.02 -0.09 0.50 -0.75 4.49 4.17 3i22K1 SER 14 HB2 0.03 0.02 -0.01 -0.04 3.95 3.95 3i22K1 SER 14 HB3 0.03 0.27 0.22 -0.04 3.93 4.41 3i22K1 GLY 15 H 0.00 -0.11 0.25 -0.55 8.43 8.02 3i22K1 GLY 15 HA2 0.01 0.04 0.34 -0.51 4.01 3.88 3i22K1 GLY 15 HA3 0.01 0.24 0.67 -0.51 4.01 4.42 3i22K1 ALA 16 H -0.01 -0.17 0.16 -0.55 8.40 7.82 3i22K1 ALA 16 HA -0.04 0.04 0.32 -0.75 4.34 3.90 3i22K1 ALA 16 HB3 -0.02 -0.06 -0.16 -0.04 1.41 1.13 3i22K1 ARG 17 H -0.03 0.05 0.09 -0.55 8.46 8.02 3i22K1 ARG 17 HA -0.02 -0.02 0.50 -0.75 4.34 4.04 3i22K1 ARG 17 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 3i22K1 ARG 17 HB3 -0.02 0.07 0.15 -0.04 1.80 1.96 3i22K1 ARG 17 HG2 -0.01 0.10 0.16 -0.04 1.67 1.89 3i22K1 ARG 17 HG3 -0.02 0.04 0.09 -0.04 1.67 1.73 3i22K1 ARG 17 HD2 -0.01 0.05 0.05 -0.04 3.22 3.26 3i22K1 ARG 17 HD3 -0.01 -0.02 0.08 -0.04 3.22 3.23 3i22K1 ARG 18 H -0.01 0.05 0.09 -0.55 8.46 8.04 3i22K1 ARG 18 HA -0.00 0.04 0.39 -0.75 4.34 4.01 3i22K1 ARG 18 HB2 -0.00 -0.00 -0.24 -0.04 1.90 1.61 3i22K1 ARG 18 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.69 3i22K1 ARG 18 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 3i22K1 ARG 18 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 3i22K1 ARG 18 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 3i22K1 ARG 18 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 3i22K1 VAL 19 H 0.00 0.38 0.13 -0.55 8.24 8.20 3i22K1 VAL 19 HA 0.00 0.11 0.69 -0.75 4.13 4.18 3i22K1 VAL 19 HB 0.01 0.00 -0.13 -0.04 2.12 1.96 3i22K1 VAL 19 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.59 3i22K1 VAL 19 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 3i22K1 MET 20 H 0.00 0.51 0.19 -0.55 8.47 8.63 3i22K1 MET 20 HA 0.01 0.31 0.74 -0.75 4.52 4.83 3i22K1 MET 20 HB2 0.00 -0.08 -0.07 -0.04 2.15 1.96 3i22K1 MET 20 HB3 0.00 -0.00 0.09 -0.04 2.03 2.08 3i22K1 MET 20 HG2 0.00 0.24 -0.32 -0.04 2.63 2.52 3i22K1 MET 20 HG3 0.01 0.02 -0.14 -0.04 2.56 2.41 3i22K1 MET 20 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 3i22K1 CYS 21 H 0.01 0.57 0.28 -0.55 8.50 8.81 3i22K1 CYS 21 HA 0.01 0.07 0.54 -0.75 4.58 4.45 3i22K1 CYS 21 HB2 0.01 -0.09 -0.01 -0.04 2.97 2.84 3i22K1 CYS 21 HB3 0.01 0.47 0.10 -0.04 2.97 3.52 3i22K1 ILE 22 H 0.00 0.42 0.34 -0.55 8.25 8.47 3i22K1 ILE 22 HA -0.01 0.11 0.85 -0.75 4.18 4.38 3i22K1 ILE 22 HB -0.01 -0.04 0.05 -0.04 1.89 1.86 3i22K1 ILE 22 HG12 0.00 0.13 -0.48 -0.04 1.49 1.10 3i22K1 ILE 22 HG13 -0.00 -0.05 -0.26 -0.04 1.21 0.85 3i22K1 ILE 22 HG23 -0.00 0.04 -0.28 -0.04 0.93 0.66 3i22K1 ILE 22 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.62 3i22K1 LYS 23 H -0.00 0.12 0.17 -0.55 8.42 8.15 3i22K1 LYS 23 HA -0.02 0.09 0.50 -0.75 4.32 4.14 3i22K1 LYS 23 HB2 -0.01 0.11 -0.40 -0.04 1.87 1.53 3i22K1 LYS 23 HB3 -0.00 -0.13 0.04 -0.04 1.79 1.65 3i22K1 LYS 23 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 3i22K1 LYS 23 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 3i22K1 LYS 23 HD2 -0.03 0.01 0.21 -0.04 1.69 1.84 3i22K1 LYS 23 HD3 -0.02 0.09 0.10 -0.04 1.68 1.80 3i22K1 LYS 23 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 3i22K1 LYS 23 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 3i22K1 VAL 24 H -0.02 0.21 0.01 -0.55 8.24 7.89 3i22K1 VAL 24 HA 0.01 0.16 0.71 -0.75 4.13 4.25 3i22K1 VAL 24 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 3i22K1 VAL 24 HG13 0.02 0.02 -0.29 -0.04 0.97 0.68 3i22K1 VAL 24 HG23 -0.03 0.07 -0.09 -0.04 0.95 0.86 3i22K1 LEU 25 H 0.01 0.24 0.08 -0.55 8.37 8.15 3i22K1 LEU 25 HA 0.01 0.04 0.37 -0.75 4.35 4.01 3i22K1 LEU 25 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 3i22K1 LEU 25 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 3i22K1 LEU 25 HG 0.02 0.16 -0.06 -0.04 1.64 1.72 3i22K1 LEU 25 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 3i22K1 LEU 25 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 3i22K1 GLY 26 H 0.01 0.11 0.14 -0.55 8.43 8.15 3i22K1 GLY 26 HA2 0.02 0.00 0.35 -0.51 4.01 3.88 3i22K1 GLY 26 HA3 0.02 0.22 0.85 -0.51 4.01 4.59 3i22K1 GLY 27 H 0.01 0.21 0.01 -0.55 8.43 8.12 3i22K1 GLY 27 HA2 0.02 0.16 0.78 -0.51 4.01 4.45 3i22K1 GLY 27 HA3 0.02 0.07 0.16 -0.51 4.01 3.75 3i22K1 SER 28 H 0.03 0.21 0.08 -0.55 8.46 8.23 3i22K1 SER 28 HA 0.03 0.06 0.61 -0.75 4.49 4.44 3i22K1 SER 28 HB2 0.03 0.04 0.21 -0.04 3.95 4.19 3i22K1 SER 28 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 3i22K1 HIS 29 H 0.03 0.18 0.22 -0.55 8.41 8.29 3i22K1 HIS 29 HA -0.02 0.01 0.34 -0.75 4.63 4.21 3i22K1 HIS 29 HB2 -0.01 -0.10 -0.22 -0.04 3.26 2.89 3i22K1 HIS 29 HB3 -0.02 0.20 0.46 -0.04 3.20 3.80 3i22K1 HIS 29 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.90 3i22K1 HIS 29 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.69 3i22K1 ARG 30 H 0.01 0.08 -0.11 -0.55 8.46 7.89 3i22K1 ARG 30 HA 0.03 0.12 0.27 -0.75 4.34 4.00 3i22K1 ARG 30 HB2 -0.01 0.12 0.05 -0.04 1.90 2.02 3i22K1 ARG 30 HB3 -0.02 -0.13 0.05 -0.04 1.80 1.66 3i22K1 ARG 30 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 3i22K1 ARG 30 HG3 0.02 -0.12 -0.18 -0.04 1.67 1.35 3i22K1 ARG 30 HD2 0.02 0.01 -0.25 -0.04 3.22 2.96 3i22K1 ARG 30 HD3 0.01 0.04 -0.17 -0.04 3.22 3.07 3i22K1 ARG 31 H -0.07 0.08 0.04 -0.55 8.46 7.96 3i22K1 ARG 31 HA -0.28 0.21 0.87 -0.75 4.34 4.38 3i22K1 ARG 31 HB2 -0.40 -0.11 0.13 -0.04 1.90 1.48 3i22K1 ARG 31 HB3 -1.36 0.03 -0.01 -0.04 1.80 0.42 3i22K1 ARG 31 HG2 -0.08 0.02 -0.53 -0.04 1.67 1.04 3i22K1 ARG 31 HG3 -0.10 -0.01 -0.07 -0.04 1.67 1.44 3i22K1 ARG 31 HD2 -0.23 -0.04 -0.02 -0.04 3.22 2.89 3i22K1 ARG 31 HD3 -0.17 0.06 0.05 -0.04 3.22 3.12 3i22K1 TYR 32 H -0.03 0.14 0.14 -0.55 8.29 7.99 3i22K1 TYR 32 HA 0.01 0.18 0.80 -0.75 4.56 4.80 3i22K1 TYR 32 HB2 0.01 0.05 -0.07 -0.04 3.06 3.01 3i22K1 TYR 32 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.83 3i22K1 TYR 32 HD2 0.01 0.06 -0.17 -0.04 7.15 7.02 3i22K1 TYR 32 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 3i22K1 ALA 33 H 0.13 -0.14 0.22 -0.55 8.40 8.07 3i22K1 ALA 33 HA 0.06 0.27 0.84 -0.75 4.34 4.75 3i22K1 ALA 33 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 3i22K1 GLY 34 H 0.03 0.17 0.02 -0.55 8.43 8.10 3i22K1 GLY 34 HA2 0.03 0.07 0.50 -0.51 4.01 4.11 3i22K1 GLY 34 HA3 0.02 0.15 0.25 -0.51 4.01 3.92 3i22K1 VAL 35 H 0.02 0.13 -0.08 -0.55 8.24 7.77 3i22K1 VAL 35 HA -0.02 0.01 -0.06 -0.75 4.13 3.31 3i22K1 VAL 35 HB -0.02 0.08 -0.08 -0.04 2.12 2.06 3i22K1 VAL 35 HG13 0.09 0.03 -0.15 -0.04 0.97 0.89 3i22K1 VAL 35 HG23 -0.00 -0.14 -0.24 -0.04 0.95 0.53 3i22K1 GLY 36 H -0.07 0.10 0.20 -0.55 8.43 8.11 3i22K1 GLY 36 HA2 -0.31 0.05 0.31 -0.51 4.01 3.55 3i22K1 GLY 36 HA3 -0.16 -0.01 0.35 -0.51 4.01 3.68 3i22K1 ASP 37 H -0.03 0.29 -0.63 -0.55 8.40 7.48 3i22K1 ASP 37 HA 0.00 0.08 0.50 -0.75 4.63 4.45 3i22K1 ASP 37 HB2 0.01 -0.38 0.02 -0.04 2.71 2.32 3i22K1 ASP 37 HB3 0.02 0.15 0.04 -0.04 2.70 2.87 3i22K1 ILE 38 H 0.04 0.15 0.21 -0.55 8.25 8.11 3i22K1 ILE 38 HA 0.06 0.25 1.02 -0.75 4.18 4.75 3i22K1 ILE 38 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 3i22K1 ILE 38 HG12 0.18 0.06 -0.13 -0.04 1.49 1.56 3i22K1 ILE 38 HG13 0.17 0.05 -0.03 -0.04 1.21 1.36 3i22K1 ILE 38 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 3i22K1 ILE 38 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 3i22K1 ILE 39 H 0.04 0.85 0.40 -0.55 8.25 8.99 3i22K1 ILE 39 HA 0.02 0.18 1.08 -0.75 4.18 4.71 3i22K1 ILE 39 HB 0.02 -0.01 -0.14 -0.04 1.89 1.72 3i22K1 ILE 39 HG12 0.03 0.16 -0.04 -0.04 1.49 1.59 3i22K1 ILE 39 HG13 0.02 0.01 -0.18 -0.04 1.21 1.02 3i22K1 ILE 39 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 3i22K1 ILE 39 HD13 0.02 0.02 -0.45 -0.04 0.88 0.43 3i22K1 LYS 40 H 0.01 0.43 0.31 -0.55 8.42 8.62 3i22K1 LYS 40 HA 0.01 0.01 0.61 -0.75 4.32 4.20 3i22K1 LYS 40 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 3i22K1 LYS 40 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 3i22K1 LYS 40 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 3i22K1 LYS 40 HG3 0.00 0.11 -0.21 -0.04 1.46 1.32 3i22K1 LYS 40 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.50 3i22K1 LYS 40 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3i22K1 LYS 40 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i22K1 LYS 40 HE3 0.00 0.36 0.04 -0.04 2.99 3.35 3i22K1 ILE 41 H 0.01 0.22 -0.13 -0.55 8.25 7.79 3i22K1 ILE 41 HA 0.01 0.28 0.79 -0.75 4.18 4.51 3i22K1 ILE 41 HB 0.01 0.01 -0.16 -0.04 1.89 1.71 3i22K1 ILE 41 HG12 0.01 -0.04 -0.37 -0.04 1.49 1.05 3i22K1 ILE 41 HG13 0.01 0.08 -0.49 -0.04 1.21 0.76 3i22K1 ILE 41 HG23 0.01 0.07 -0.24 -0.04 0.93 0.72 3i22K1 ILE 41 HD13 0.01 0.02 -0.43 -0.04 0.88 0.45 3i22K1 THR 42 H 0.01 0.43 0.14 -0.55 8.28 8.31 3i22K1 THR 42 HA 0.00 0.32 0.98 -0.75 4.39 4.94 3i22K1 THR 42 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 3i22K1 THR 42 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 3i22K1 ILE 43 H 0.00 0.56 0.16 -0.55 8.25 8.42 3i22K1 ILE 43 HA 0.00 0.10 0.60 -0.75 4.18 4.13 3i22K1 ILE 43 HB 0.00 -0.14 0.21 -0.04 1.89 1.92 3i22K1 ILE 43 HG12 0.00 0.08 0.04 -0.04 1.49 1.58 3i22K1 ILE 43 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 3i22K1 ILE 43 HG23 0.00 0.02 -0.30 -0.04 0.93 0.61 3i22K1 ILE 43 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 3i22K1 LYS 44 H 0.00 0.56 0.35 -0.55 8.42 8.78 3i22K1 LYS 44 HA -0.00 0.17 0.91 -0.75 4.32 4.65 3i22K1 LYS 44 HB2 0.00 -0.04 -0.07 -0.04 1.87 1.72 3i22K1 LYS 44 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 3i22K1 LYS 44 HG2 -0.00 0.03 -0.13 -0.04 1.46 1.32 3i22K1 LYS 44 HG3 0.00 0.13 -0.36 -0.04 1.46 1.18 3i22K1 LYS 44 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 3i22K1 LYS 44 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3i22K1 LYS 44 HE2 0.00 0.02 -0.06 -0.04 2.99 2.90 3i22K1 LYS 44 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 3i22K1 GLU 45 H -0.00 0.07 -0.01 -0.55 8.60 8.11 3i22K1 GLU 45 HA -0.01 0.19 0.91 -0.75 4.29 4.64 3i22K1 GLU 45 HB2 -0.01 -0.06 -0.44 -0.04 2.09 1.54 3i22K1 GLU 45 HB3 -0.01 0.25 -0.14 -0.04 1.99 2.05 3i22K1 GLU 45 HG2 -0.02 -0.38 -0.05 -0.04 2.34 1.86 3i22K1 GLU 45 HG3 -0.01 0.05 -0.28 -0.04 2.34 2.06 3i22K1 ALA 46 H -0.01 0.34 -0.11 -0.55 8.40 8.08 3i22K1 ALA 46 HA -0.00 -0.12 0.13 -0.75 4.34 3.59 3i22K1 ALA 46 HB3 -0.00 0.10 -0.18 -0.04 1.41 1.29 3i22K1 ILE 47 H -0.01 -0.04 0.03 -0.55 8.25 7.69 3i22K1 ILE 47 HA -0.01 0.27 0.80 -0.75 4.18 4.49 3i22K1 ILE 47 HB -0.01 -0.24 0.15 -0.04 1.89 1.75 3i22K1 ILE 47 HG12 -0.02 0.12 0.06 -0.04 1.49 1.61 3i22K1 ILE 47 HG13 -0.02 -0.05 -0.07 -0.04 1.21 1.03 3i22K1 ILE 47 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 3i22K1 ILE 47 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.83 3i22K1 PRO 48 HA -0.00 0.08 0.29 -0.51 4.44 4.30 3i22K1 PRO 48 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 3i22K1 PRO 48 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 3i22K1 PRO 48 HG2 -0.01 -0.08 0.04 -0.04 2.03 1.94 3i22K1 PRO 48 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 3i22K1 PRO 48 HD2 -0.01 0.00 0.26 -0.04 3.68 3.89 3i22K1 PRO 48 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 3i22K1 ARG 49 H -0.00 -0.06 -0.19 -0.55 8.46 7.65 3i22K1 ARG 49 HA 0.00 0.12 0.61 -0.75 4.34 4.32 3i22K1 ARG 49 HB2 0.00 -0.07 0.20 -0.04 1.90 1.99 3i22K1 ARG 49 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 3i22K1 ARG 49 HG2 -0.00 0.00 0.04 -0.04 1.67 1.67 3i22K1 ARG 49 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 3i22K1 ARG 49 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 3i22K1 ARG 49 HD3 0.01 -0.06 0.06 -0.04 3.22 3.19 3i22K1 GLY 50 H 0.01 -0.04 0.08 -0.55 8.43 7.93 3i22K1 GLY 50 HA2 0.01 -0.10 0.35 -0.51 4.01 3.77 3i22K1 GLY 50 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 3i22K1 LYS 51 H 0.01 -0.08 0.14 -0.55 8.42 7.94 3i22K1 LYS 51 HA 0.01 0.20 0.72 -0.75 4.32 4.49 3i22K1 LYS 51 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 3i22K1 LYS 51 HB3 0.01 -0.01 0.04 -0.04 1.79 1.80 3i22K1 LYS 51 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 3i22K1 LYS 51 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 3i22K1 LYS 51 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 3i22K1 LYS 51 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 3i22K1 LYS 51 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3i22K1 LYS 51 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.80 3i22K1 VAL 52 H 0.01 -0.05 0.09 -0.55 8.24 7.73 3i22K1 VAL 52 HA 0.00 0.22 0.91 -0.75 4.13 4.52 3i22K1 VAL 52 HB 0.00 0.02 0.06 -0.04 2.12 2.16 3i22K1 VAL 52 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 3i22K1 VAL 52 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3i22K1 LYS 53 H 0.00 0.15 0.13 -0.55 8.42 8.15 3i22K1 LYS 53 HA 0.00 0.18 0.77 -0.75 4.32 4.52 3i22K1 LYS 53 HB2 -0.00 0.06 -0.05 -0.04 1.87 1.85 3i22K1 LYS 53 HB3 0.00 0.12 -0.13 -0.04 1.79 1.75 3i22K1 LYS 53 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 3i22K1 LYS 53 HG3 0.00 0.01 -0.15 -0.04 1.46 1.28 3i22K1 LYS 53 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3i22K1 LYS 53 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 3i22K1 LYS 53 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3i22K1 LYS 53 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3i22K1 LYS 54 H -0.00 0.20 -0.04 -0.55 8.42 8.03 3i22K1 LYS 54 HA -0.00 -0.01 0.18 -0.75 4.32 3.73 3i22K1 LYS 54 HB2 -0.00 0.07 -0.12 -0.04 1.87 1.78 3i22K1 LYS 54 HB3 -0.00 0.06 -0.29 -0.04 1.79 1.52 3i22K1 LYS 54 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.44 3i22K1 LYS 54 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.39 3i22K1 LYS 54 HD2 -0.00 -0.17 0.03 -0.04 1.69 1.52 3i22K1 LYS 54 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3i22K1 LYS 54 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.86 3i22K1 LYS 54 HE3 -0.00 0.31 -0.00 -0.04 2.99 3.26 3i22K1 GLY 55 H 0.00 0.35 0.33 -0.55 8.43 8.56 3i22K1 GLY 55 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 3i22K1 GLY 55 HA3 -0.00 0.15 0.85 -0.51 4.01 4.50 3i22K1 ASP 56 H 0.00 0.41 0.10 -0.55 8.40 8.36 3i22K1 ASP 56 HA 0.00 0.05 0.51 -0.75 4.63 4.43 3i22K1 ASP 56 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 3i22K1 ASP 56 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3i22K1 VAL 57 H 0.00 0.12 0.12 -0.55 8.24 7.93 3i22K1 VAL 57 HA 0.00 0.47 1.19 -0.75 4.13 5.04 3i22K1 VAL 57 HB 0.00 0.07 -0.01 -0.04 2.12 2.13 3i22K1 VAL 57 HG13 0.00 -0.02 0.15 -0.04 0.97 1.06 3i22K1 VAL 57 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 3i22K1 LEU 58 H 0.01 0.17 -0.02 -0.55 8.37 7.98 3i22K1 LEU 58 HA 0.00 0.15 1.01 -0.75 4.35 4.75 3i22K1 LEU 58 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 3i22K1 LEU 58 HB3 0.00 0.05 0.12 -0.04 1.64 1.78 3i22K1 LEU 58 HG 0.00 -0.11 -0.13 -0.04 1.64 1.36 3i22K1 LEU 58 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 3i22K1 LEU 58 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 3i22K1 LYS 59 H 0.01 0.05 0.20 -0.55 8.42 8.13 3i22K1 LYS 59 HA 0.02 0.13 0.63 -0.75 4.32 4.34 3i22K1 LYS 59 HB2 0.03 0.02 -0.03 -0.04 1.87 1.84 3i22K1 LYS 59 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3i22K1 LYS 59 HG2 0.01 -0.11 0.14 -0.04 1.46 1.46 3i22K1 LYS 59 HG3 0.02 0.01 -0.14 -0.04 1.46 1.31 3i22K1 LYS 59 HD2 0.01 0.15 -0.05 -0.04 1.69 1.76 3i22K1 LYS 59 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 3i22K1 LYS 59 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3i22K1 LYS 59 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 3i22K1 ALA 60 H 0.03 0.59 0.38 -0.55 8.40 8.85 3i22K1 ALA 60 HA 0.04 0.01 0.76 -0.75 4.34 4.40 3i22K1 ALA 60 HB3 0.03 0.03 -0.25 -0.04 1.41 1.17 3i22K1 VAL 61 H 0.08 0.61 0.30 -0.55 8.24 8.67 3i22K1 VAL 61 HA 0.06 0.21 1.18 -0.75 4.13 4.82 3i22K1 VAL 61 HB 0.07 0.23 -0.01 -0.04 2.12 2.37 3i22K1 VAL 61 HG13 0.41 -0.04 -0.13 -0.04 0.97 1.17 3i22K1 VAL 61 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 3i22K1 VAL 62 H 0.01 0.46 0.20 -0.55 8.24 8.35 3i22K1 VAL 62 HA 0.00 0.06 0.56 -0.75 4.13 4.00 3i22K1 VAL 62 HB -0.01 0.18 -0.03 -0.04 2.12 2.21 3i22K1 VAL 62 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 3i22K1 VAL 62 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 3i22K1 VAL 63 H -0.04 0.24 0.19 -0.55 8.24 8.08 3i22K1 VAL 63 HA -0.07 0.21 0.81 -0.75 4.13 4.32 3i22K1 VAL 63 HB -0.07 -0.11 -0.17 -0.04 2.12 1.73 3i22K1 VAL 63 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.60 3i22K1 VAL 63 HG23 -0.01 0.04 -0.30 -0.04 0.95 0.63 3i22K1 ARG 64 H -0.10 0.19 0.20 -0.55 8.46 8.20 3i22K1 ARG 64 HA -0.35 0.17 0.89 -0.75 4.34 4.29 3i22K1 ARG 64 HB2 -0.22 -0.14 0.05 -0.04 1.90 1.55 3i22K1 ARG 64 HB3 -0.46 0.05 0.00 -0.04 1.80 1.36 3i22K1 ARG 64 HG2 -1.32 -0.01 -0.12 -0.04 1.67 0.17 3i22K1 ARG 64 HG3 -0.66 0.12 -0.55 -0.04 1.67 0.55 3i22K1 ARG 64 HD2 -0.26 0.45 -0.13 -0.04 3.22 3.25 3i22K1 ARG 64 HD3 -0.20 -0.16 -0.18 -0.04 3.22 2.65 3i22K1 THR 65 H 0.40 0.18 0.28 -0.55 8.28 8.60 3i22K1 THR 65 HA 0.08 0.24 1.09 -0.75 4.39 5.04 3i22K1 THR 65 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 3i22K1 THR 65 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 3i22K1 LYS 66 H 0.06 0.20 0.08 -0.55 8.42 8.21 3i22K1 LYS 66 HA 0.07 0.46 0.51 -0.75 4.32 4.60 3i22K1 LYS 66 HB2 0.04 -0.05 -0.10 -0.04 1.87 1.72 3i22K1 LYS 66 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 3i22K1 LYS 66 HG2 0.01 -0.01 0.17 -0.04 1.46 1.59 3i22K1 LYS 66 HG3 0.03 0.07 0.07 -0.04 1.46 1.58 3i22K1 LYS 66 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3i22K1 LYS 66 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3i22K1 LYS 66 HE2 0.02 0.11 0.09 -0.04 2.99 3.17 3i22K1 LYS 66 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 3i22K1 LYS 67 H 0.03 -0.13 -0.33 -0.55 8.42 7.44 3i22K1 LYS 67 HA -0.02 0.22 0.86 -0.75 4.32 4.62 3i22K1 LYS 67 HB2 -0.03 0.01 -0.00 -0.04 1.87 1.81 3i22K1 LYS 67 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 3i22K1 LYS 67 HG2 -0.03 0.09 -0.22 -0.04 1.46 1.26 3i22K1 LYS 67 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 3i22K1 LYS 67 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 3i22K1 LYS 67 HD3 -0.08 0.05 -0.03 -0.04 1.68 1.58 3i22K1 LYS 67 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 3i22K1 LYS 67 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 3i22K1 GLY 68 H 0.05 -0.20 -0.12 -0.55 8.43 7.61 3i22K1 GLY 68 HA2 0.08 -0.11 0.44 -0.51 4.01 3.91 3i22K1 GLY 68 HA3 -0.12 0.18 0.38 -0.51 4.01 3.94 3i22K1 VAL 69 H -0.09 0.43 0.34 -0.55 8.24 8.38 3i22K1 VAL 69 HA -0.01 0.24 0.94 -0.75 4.13 4.54 3i22K1 VAL 69 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 3i22K1 VAL 69 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 3i22K1 VAL 69 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 3i22K1 ARG 70 H -0.02 0.28 0.09 -0.55 8.46 8.26 3i22K1 ARG 70 HA -0.03 0.19 0.53 -0.75 4.34 4.27 3i22K1 ARG 70 HB2 -0.02 -0.03 -0.21 -0.04 1.90 1.60 3i22K1 ARG 70 HB3 -0.03 0.08 -0.15 -0.04 1.80 1.65 3i22K1 ARG 70 HG2 -0.03 -0.06 -0.21 -0.04 1.67 1.33 3i22K1 ARG 70 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 3i22K1 ARG 70 HD2 -0.03 0.04 -0.13 -0.04 3.22 3.06 3i22K1 ARG 70 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.07 3i22K1 ARG 71 H -0.02 0.15 0.03 -0.55 8.46 8.07 3i22K1 ARG 71 HA -0.01 0.26 0.83 -0.75 4.34 4.67 3i22K1 ARG 71 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.78 3i22K1 ARG 71 HB3 -0.01 0.01 0.20 -0.04 1.80 1.96 3i22K1 ARG 71 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 3i22K1 ARG 71 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 3i22K1 ARG 71 HD2 -0.01 0.10 0.05 -0.04 3.22 3.32 3i22K1 ARG 71 HD3 -0.00 -0.07 -0.10 -0.04 3.22 3.01 3i22K1 PRO 72 HA -0.01 0.22 0.37 -0.51 4.44 4.52 3i22K1 PRO 72 HB2 -0.01 -0.03 0.20 -0.04 2.28 2.40 3i22K1 PRO 72 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 3i22K1 PRO 72 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 3i22K1 PRO 72 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 3i22K1 PRO 72 HD2 -0.01 0.00 0.20 -0.04 3.68 3.83 3i22K1 PRO 72 HD3 -0.01 0.10 0.23 -0.04 3.65 3.94 3i22K1 ASP 73 H -0.01 0.10 0.15 -0.55 8.40 8.09 3i22K1 ASP 73 HA -0.01 0.15 0.39 -0.75 4.63 4.41 3i22K1 ASP 73 HB2 -0.01 0.06 0.06 -0.04 2.71 2.77 3i22K1 ASP 73 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 3i22K1 GLY 74 H -0.01 -0.03 -0.62 -0.55 8.43 7.22 3i22K1 GLY 74 HA2 -0.02 0.07 0.03 -0.51 4.01 3.58 3i22K1 GLY 74 HA3 -0.01 0.22 0.70 -0.51 4.01 4.41 3i22K1 SER 75 H -0.02 -0.09 -0.17 -0.55 8.46 7.64 3i22K1 SER 75 HA -0.03 0.10 0.54 -0.75 4.49 4.35 3i22K1 SER 75 HB2 -0.02 0.09 0.01 -0.04 3.95 3.99 3i22K1 SER 75 HB3 -0.02 0.00 0.06 -0.04 3.93 3.94 3i22K1 VAL 76 H -0.04 0.14 0.20 -0.55 8.24 7.98 3i22K1 VAL 76 HA -0.06 0.27 0.97 -0.75 4.13 4.56 3i22K1 VAL 76 HB -0.06 -0.07 0.07 -0.04 2.12 2.03 3i22K1 VAL 76 HG13 -0.08 0.03 -0.23 -0.04 0.97 0.64 3i22K1 VAL 76 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 3i22K1 ILE 77 H -0.11 0.56 0.26 -0.55 8.25 8.41 3i22K1 ILE 77 HA -0.18 0.17 0.90 -0.75 4.18 4.32 3i22K1 ILE 77 HB -0.22 -0.06 0.20 -0.04 1.89 1.77 3i22K1 ILE 77 HG12 -0.07 0.08 -0.26 -0.04 1.49 1.20 3i22K1 ILE 77 HG13 -0.07 0.02 -0.12 -0.04 1.21 1.00 3i22K1 ILE 77 HG23 -0.20 0.00 -0.02 -0.04 0.93 0.67 3i22K1 ILE 77 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 3i22K1 ARG 78 H -0.25 0.24 0.05 -0.55 8.46 7.94 3i22K1 ARG 78 HA -0.43 0.09 0.98 -0.75 4.34 4.22 3i22K1 ARG 78 HB2 -0.10 0.09 -0.30 -0.04 1.90 1.56 3i22K1 ARG 78 HB3 -0.13 -0.00 -0.27 -0.04 1.80 1.36 3i22K1 ARG 78 HG2 -0.10 -0.09 0.00 -0.04 1.67 1.44 3i22K1 ARG 78 HG3 -0.07 0.04 -0.34 -0.04 1.67 1.26 3i22K1 ARG 78 HD2 -0.04 -0.05 -0.07 -0.04 3.22 3.02 3i22K1 ARG 78 HD3 -0.04 0.17 -0.09 -0.04 3.22 3.21 3i22K1 PHE 79 H -0.18 0.27 0.23 -0.55 8.34 8.10 3i22K1 PHE 79 HA 0.00 0.12 0.75 -0.75 4.62 4.73 3i22K1 PHE 79 HB2 0.00 0.12 -0.01 -0.04 3.15 3.21 3i22K1 PHE 79 HB3 0.00 -0.05 0.11 -0.04 3.06 3.08 3i22K1 PHE 79 HD2 -0.00 -0.02 0.11 -0.04 7.28 7.33 3i22K1 PHE 79 HE2 -0.01 -0.07 0.04 -0.04 7.38 7.29 3i22K1 PHE 79 HZ -0.01 0.17 0.12 -0.04 7.32 7.56 3i22K1 ASP 80 H 0.14 0.10 0.13 -0.55 8.40 8.22 3i22K1 ASP 80 HA 0.05 0.21 0.55 -0.75 4.63 4.69 3i22K1 ASP 80 HB2 0.05 -0.03 0.04 -0.04 2.71 2.73 3i22K1 ASP 80 HB3 0.03 0.02 0.11 -0.04 2.70 2.81 3i22K1 GLY 81 H 0.11 0.02 -0.19 -0.55 8.43 7.82 3i22K1 GLY 81 HA2 0.04 0.23 0.87 -0.51 4.01 4.64 3i22K1 GLY 81 HA3 0.03 0.01 0.18 -0.51 4.01 3.72 3i22K1 ASN 82 H 0.02 0.20 0.11 -0.55 8.53 8.32 3i22K1 ASN 82 HA 0.03 0.28 0.95 -0.75 4.76 5.26 3i22K1 ASN 82 HB2 0.02 0.06 0.24 -0.04 2.88 3.16 3i22K1 ASN 82 HB3 0.02 0.03 0.06 -0.04 2.79 2.86 3i22K1 ASN 82 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 3i22K1 ASN 82 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 3i22K1 ALA 83 H -0.02 0.60 0.30 -0.55 8.40 8.73 3i22K1 ALA 83 HA -0.01 0.29 1.00 -0.75 4.34 4.87 3i22K1 ALA 83 HB3 -0.05 -0.03 -0.09 -0.04 1.41 1.20 3i22K1 CYS 84 H 0.00 0.33 0.34 -0.55 8.50 8.62 3i22K1 CYS 84 HA -0.00 0.13 0.76 -0.75 4.58 4.72 3i22K1 CYS 84 HB2 0.01 0.03 -0.47 -0.04 2.97 2.50 3i22K1 CYS 84 HB3 0.01 0.01 -0.23 -0.04 2.97 2.72 3i22K1 VAL 85 H 0.03 0.74 0.18 -0.55 8.24 8.64 3i22K1 VAL 85 HA 0.03 0.05 0.92 -0.75 4.13 4.38 3i22K1 VAL 85 HB 0.06 0.09 0.07 -0.04 2.12 2.29 3i22K1 VAL 85 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 3i22K1 VAL 85 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 3i22K1 LEU 86 H 0.03 0.14 0.08 -0.55 8.37 8.07 3i22K1 LEU 86 HA 0.03 0.13 0.71 -0.75 4.35 4.46 3i22K1 LEU 86 HB2 0.02 -0.04 0.11 -0.04 1.64 1.69 3i22K1 LEU 86 HB3 0.02 0.11 0.06 -0.04 1.64 1.79 3i22K1 LEU 86 HG 0.02 -0.11 0.00 -0.04 1.64 1.52 3i22K1 LEU 86 HD13 0.02 0.04 0.03 -0.04 0.93 0.98 3i22K1 LEU 86 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 3i22K1 LEU 87 H 0.02 0.41 0.34 -0.55 8.37 8.60 3i22K1 LEU 87 HA 0.00 -0.18 0.87 -0.75 4.35 4.29 3i22K1 LEU 87 HB2 -0.03 0.40 -0.47 -0.04 1.64 1.50 3i22K1 LEU 87 HB3 0.00 -0.00 -0.25 -0.04 1.64 1.35 3i22K1 LEU 87 HG 0.00 -0.10 -0.19 -0.04 1.64 1.31 3i22K1 LEU 87 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.64 3i22K1 LEU 87 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 3i22K1 ASN 88 H -0.02 1.10 0.06 -0.55 8.53 9.12 3i22K1 ASN 88 HA -0.01 0.04 0.19 -0.75 4.76 4.23 3i22K1 ASN 88 HB2 -0.03 -0.01 -0.25 -0.04 2.88 2.56 3i22K1 ASN 88 HB3 -0.02 -0.12 0.12 -0.04 2.79 2.74 3i22K1 ASN 88 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 3i22K1 ASN 88 HD22 -0.02 -0.12 -0.06 -0.04 7.74 7.50 3i22K1 ASN 89 H -0.01 0.20 -0.87 -0.55 8.53 7.31 3i22K1 ASN 89 HA 0.00 -0.00 0.33 -0.75 4.76 4.33 3i22K1 ASN 89 HB2 0.00 0.06 -0.03 -0.04 2.88 2.86 3i22K1 ASN 89 HB3 -0.00 0.07 0.26 -0.04 2.79 3.08 3i22K1 ASN 89 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 3i22K1 ASN 89 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 3i22K1 ASN 90 H -0.01 0.25 0.34 -0.55 8.53 8.57 3i22K1 ASN 90 HA -0.01 0.05 0.48 -0.75 4.76 4.53 3i22K1 ASN 90 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 3i22K1 ASN 90 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 3i22K1 ASN 90 HD21 -0.01 0.01 0.00 -0.04 7.03 7.00 3i22K1 ASN 90 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3i22K1 SER 91 H -0.02 0.30 -0.71 -0.55 8.46 7.48 3i22K1 SER 91 HA -0.03 0.17 0.55 -0.75 4.49 4.44 3i22K1 SER 91 HB2 -0.03 0.06 -0.10 -0.04 3.95 3.84 3i22K1 SER 91 HB3 -0.03 -0.00 0.04 -0.04 3.93 3.90 3i22K1 GLU 92 H -0.04 0.25 -0.61 -0.55 8.60 7.66 3i22K1 GLU 92 HA -0.08 -0.02 0.14 -0.75 4.29 3.58 3i22K1 GLU 92 HB2 -0.14 0.11 0.13 -0.04 2.09 2.15 3i22K1 GLU 92 HB3 -0.25 -0.02 0.07 -0.04 1.99 1.76 3i22K1 GLU 92 HG2 -0.07 0.06 -0.39 -0.04 2.34 1.90 3i22K1 GLU 92 HG3 -0.12 -0.02 -0.09 -0.04 2.34 2.08 3i22K1 GLN 93 H -0.16 0.10 0.17 -0.55 8.47 8.04 3i22K1 GLN 93 HA -0.10 -0.00 0.43 -0.75 4.36 3.94 3i22K1 GLN 93 HB2 -0.05 0.02 -0.05 -0.04 2.15 2.03 3i22K1 GLN 93 HB3 -0.05 0.03 0.03 -0.04 2.02 2.00 3i22K1 GLN 93 HG2 -0.08 0.22 0.13 -0.04 2.40 2.63 3i22K1 GLN 93 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 3i22K1 GLN 93 HE21 -0.16 0.22 0.21 -0.04 6.97 7.19 3i22K1 GLN 93 HE22 -0.14 -0.02 0.14 -0.04 7.69 7.63 3i22K1 PRO 94 HA -0.00 -0.05 0.39 -0.51 4.44 4.27 3i22K1 PRO 94 HB2 0.00 0.05 -0.08 -0.04 2.28 2.21 3i22K1 PRO 94 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 3i22K1 PRO 94 HG2 -0.01 0.14 -0.02 -0.04 2.03 2.09 3i22K1 PRO 94 HG3 0.00 -0.01 -0.08 -0.04 2.03 1.90 3i22K1 PRO 94 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 3i22K1 PRO 94 HD3 -0.04 0.08 0.11 -0.04 3.65 3.75 3i22K1 ILE 95 H 0.01 0.28 0.28 -0.55 8.25 8.26 3i22K1 ILE 95 HA -0.00 0.09 0.42 -0.75 4.18 3.94 3i22K1 ILE 95 HB 0.01 -0.00 -0.02 -0.04 1.89 1.84 3i22K1 ILE 95 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 3i22K1 ILE 95 HG13 0.00 -0.08 -0.49 -0.04 1.21 0.60 3i22K1 ILE 95 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 3i22K1 ILE 95 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.72 3i22K1 GLY 96 H 0.02 0.03 -0.03 -0.55 8.43 7.89 3i22K1 GLY 96 HA2 0.02 0.07 0.41 -0.51 4.01 4.01 3i22K1 GLY 96 HA3 0.03 -0.05 0.41 -0.51 4.01 3.89 3i22K1 THR 97 H 0.01 0.04 0.07 -0.55 8.28 7.85 3i22K1 THR 97 HA -0.02 0.24 0.73 -0.75 4.39 4.58 3i22K1 THR 97 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 3i22K1 THR 97 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.04 3i22K1 ARG 98 H -0.05 0.29 0.05 -0.55 8.46 8.19 3i22K1 ARG 98 HA -0.16 0.09 0.38 -0.75 4.34 3.90 3i22K1 ARG 98 HB2 -0.10 0.32 0.02 -0.04 1.90 2.09 3i22K1 ARG 98 HB3 -0.20 -0.16 -0.12 -0.04 1.80 1.28 3i22K1 ARG 98 HG2 -0.78 0.04 -0.05 -0.04 1.67 0.83 3i22K1 ARG 98 HG3 -0.25 0.03 0.15 -0.04 1.67 1.56 3i22K1 ARG 98 HD2 -0.07 0.05 0.03 -0.04 3.22 3.19 3i22K1 ARG 98 HD3 -0.06 -0.08 -0.05 -0.04 3.22 2.99 3i22K1 ILE 99 H -0.36 0.26 0.17 -0.55 8.25 7.77 3i22K1 ILE 99 HA -0.18 0.30 0.99 -0.75 4.18 4.53 3i22K1 ILE 99 HB -0.12 0.01 0.02 -0.04 1.89 1.76 3i22K1 ILE 99 HG12 -0.04 0.03 -0.07 -0.04 1.49 1.38 3i22K1 ILE 99 HG13 -0.09 -0.23 -0.62 -0.04 1.21 0.24 3i22K1 ILE 99 HG23 -0.03 0.05 -0.05 -0.04 0.93 0.86 3i22K1 ILE 99 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.80 3i22K1 PHE 100 H 0.16 0.49 0.03 -0.55 8.34 8.47 3i22K1 PHE 100 HA -0.01 0.19 0.97 -0.75 4.62 5.02 3i22K1 PHE 100 HB2 -0.01 0.03 0.16 -0.04 3.15 3.28 3i22K1 PHE 100 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 3i22K1 PHE 100 HD2 -0.01 0.07 -0.24 -0.04 7.28 7.06 3i22K1 PHE 100 HE2 -0.00 -0.03 -0.47 -0.04 7.38 6.83 3i22K1 PHE 100 HZ -0.00 -0.06 -0.14 -0.04 7.32 7.07 3i22K1 GLY 101 H 0.00 0.28 -0.10 -0.55 8.43 8.06 3i22K1 GLY 101 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 3i22K1 GLY 101 HA3 -0.00 0.10 0.51 -0.51 4.01 4.11 3i22K1 PRO 102 HA 0.00 -0.05 0.42 -0.51 4.44 4.30 3i22K1 PRO 102 HB2 0.15 0.11 -0.06 -0.04 2.28 2.45 3i22K1 PRO 102 HB3 0.10 0.00 0.08 -0.04 2.02 2.16 3i22K1 PRO 102 HG2 -0.14 0.03 0.03 -0.04 2.03 1.90 3i22K1 PRO 102 HG3 0.13 0.03 0.05 -0.04 2.03 2.20 3i22K1 PRO 102 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 3i22K1 PRO 102 HD3 0.03 0.13 0.10 -0.04 3.65 3.87 3i22K1 VAL 103 H 0.02 -0.06 -0.07 -0.55 8.24 7.58 3i22K1 VAL 103 HA -0.16 0.27 0.86 -0.75 4.13 4.35 3i22K1 VAL 103 HB -0.01 -0.23 0.14 -0.04 2.12 1.98 3i22K1 VAL 103 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.76 3i22K1 VAL 103 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 3i22K1 THR 104 H 0.02 0.37 -0.02 -0.55 8.28 8.10 3i22K1 THR 104 HA 0.09 -0.05 0.45 -0.75 4.39 4.14 3i22K1 THR 104 HB 0.26 0.32 0.28 -0.04 4.32 5.14 3i22K1 THR 104 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 3i22K1 ARG 105 H 0.03 0.15 0.15 -0.55 8.46 8.24 3i22K1 ARG 105 HA 0.01 0.14 0.45 -0.75 4.34 4.19 3i22K1 ARG 105 HB2 0.01 0.06 0.18 -0.04 1.90 2.10 3i22K1 ARG 105 HB3 0.02 -0.02 0.16 -0.04 1.80 1.92 3i22K1 ARG 105 HG2 0.01 0.01 -0.26 -0.04 1.67 1.39 3i22K1 ARG 105 HG3 0.01 0.04 -0.01 -0.04 1.67 1.66 3i22K1 ARG 105 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 3i22K1 ARG 105 HD3 0.02 -0.05 0.08 -0.04 3.22 3.23 3i22K1 GLU 106 H 0.01 0.01 -0.93 -0.55 8.60 7.15 3i22K1 GLU 106 HA -0.01 0.11 0.50 -0.75 4.29 4.14 3i22K1 GLU 106 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.02 3i22K1 GLU 106 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 3i22K1 GLU 106 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 3i22K1 GLU 106 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 3i22K1 LEU 107 H -0.03 0.46 -0.19 -0.55 8.37 8.07 3i22K1 LEU 107 HA -0.14 0.20 0.93 -0.75 4.35 4.59 3i22K1 LEU 107 HB2 -0.43 0.02 0.13 -0.04 1.64 1.32 3i22K1 LEU 107 HB3 -0.17 -0.05 -0.12 -0.04 1.64 1.26 3i22K1 LEU 107 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 3i22K1 LEU 107 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 3i22K1 LEU 107 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.78 3i22K1 ARG 108 H 0.00 0.24 -0.30 -0.55 8.46 7.85 3i22K1 ARG 108 HA 0.05 0.16 0.41 -0.75 4.34 4.20 3i22K1 ARG 108 HB2 0.02 0.02 0.11 -0.04 1.90 2.02 3i22K1 ARG 108 HB3 0.02 -0.07 0.12 -0.04 1.80 1.83 3i22K1 ARG 108 HG2 0.01 0.25 -0.01 -0.04 1.67 1.88 3i22K1 ARG 108 HG3 0.02 -0.06 -0.25 -0.04 1.67 1.34 3i22K1 ARG 108 HD2 0.01 -0.06 0.06 -0.04 3.22 3.20 3i22K1 ARG 108 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3i22K1 SER 109 H 0.03 -0.02 -1.15 -0.55 8.46 6.77 3i22K1 SER 109 HA 0.04 0.04 0.42 -0.75 4.49 4.24 3i22K1 SER 109 HB2 0.06 -0.03 -0.04 -0.04 3.95 3.91 3i22K1 SER 109 HB3 0.02 0.06 -0.00 -0.04 3.93 3.97 3i22K1 GLU 110 H 0.05 0.17 0.15 -0.55 8.60 8.42 3i22K1 GLU 110 HA 0.04 0.07 0.38 -0.75 4.29 4.02 3i22K1 GLU 110 HB2 0.05 -0.07 -0.01 -0.04 2.09 2.02 3i22K1 GLU 110 HB3 0.03 0.04 0.05 -0.04 1.99 2.06 3i22K1 GLU 110 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 3i22K1 GLU 110 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 3i22K1 LYS 111 H 0.08 0.00 0.10 -0.55 8.42 8.04 3i22K1 LYS 111 HA -0.04 0.04 0.27 -0.75 4.32 3.84 3i22K1 LYS 111 HB2 -0.17 -0.01 0.13 -0.04 1.87 1.78 3i22K1 LYS 111 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 3i22K1 LYS 111 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.45 3i22K1 LYS 111 HG3 -0.30 -0.02 -0.03 -0.04 1.46 1.07 3i22K1 LYS 111 HD2 0.21 0.03 0.01 -0.04 1.69 1.89 3i22K1 LYS 111 HD3 0.05 -0.02 0.03 -0.04 1.68 1.70 3i22K1 LYS 111 HE2 0.11 -0.02 -0.04 -0.04 2.99 3.00 3i22K1 LYS 111 HE3 0.12 0.00 0.05 -0.04 2.99 3.12 3i22K1 PHE 112 H 0.29 0.61 -0.22 -0.55 8.34 8.48 3i22K1 PHE 112 HA -0.00 0.05 0.71 -0.75 4.62 4.62 3i22K1 PHE 112 HB2 0.00 0.33 0.17 -0.04 3.15 3.60 3i22K1 PHE 112 HB3 -0.00 -0.09 0.22 -0.04 3.06 3.15 3i22K1 PHE 112 HD2 -0.00 0.01 0.03 -0.04 7.28 7.27 3i22K1 PHE 112 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 3i22K1 PHE 112 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 3i22K1 MET 113 H 0.03 0.34 -0.56 -0.55 8.47 7.74 3i22K1 MET 113 HA 0.05 0.06 0.24 -0.75 4.52 4.12 3i22K1 MET 113 HB2 0.02 0.30 0.11 -0.04 2.15 2.53 3i22K1 MET 113 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.94 3i22K1 MET 113 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 3i22K1 MET 113 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.47 3i22K1 MET 113 HE3 0.02 0.01 0.04 -0.04 2.10 2.13 3i22K1 LYS 114 H -0.00 0.16 -0.10 -0.55 8.42 7.93 3i22K1 LYS 114 HA -0.00 0.06 0.33 -0.75 4.32 3.94 3i22K1 LYS 114 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 3i22K1 LYS 114 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 3i22K1 LYS 114 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.43 3i22K1 LYS 114 HG3 -0.01 0.01 -0.33 -0.04 1.46 1.09 3i22K1 LYS 114 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 3i22K1 LYS 114 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.64 3i22K1 LYS 114 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 3i22K1 LYS 114 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3i22K1 ILE 115 H 0.06 0.11 -0.36 -0.55 8.25 7.51 3i22K1 ILE 115 HA 0.02 0.01 0.33 -0.75 4.18 3.79 3i22K1 ILE 115 HB 0.14 0.17 0.09 -0.04 1.89 2.25 3i22K1 ILE 115 HG12 0.13 0.02 -0.04 -0.04 1.49 1.56 3i22K1 ILE 115 HG13 0.05 -0.01 -0.03 -0.04 1.21 1.17 3i22K1 ILE 115 HG23 0.03 0.01 -0.29 -0.04 0.93 0.63 3i22K1 ILE 115 HD13 0.11 -0.03 -0.02 -0.04 0.88 0.90 3i22K1 ILE 116 H 0.05 0.33 -0.14 -0.55 8.25 7.95 3i22K1 ILE 116 HA 0.01 0.06 0.33 -0.75 4.18 3.83 3i22K1 ILE 116 HB 0.02 -0.04 -0.01 -0.04 1.89 1.82 3i22K1 ILE 116 HG12 0.05 0.15 0.15 -0.04 1.49 1.80 3i22K1 ILE 116 HG13 0.03 0.22 0.07 -0.04 1.21 1.49 3i22K1 ILE 116 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.78 3i22K1 ILE 116 HD13 0.03 -0.08 -0.01 -0.04 0.88 0.78 3i22K1 SER 117 H 0.01 0.49 -0.31 -0.55 8.46 8.11 3i22K1 SER 117 HA -0.00 -0.06 0.34 -0.75 4.49 4.01 3i22K1 SER 117 HB2 -0.01 0.22 0.11 -0.04 3.95 4.23 3i22K1 SER 117 HB3 -0.01 -0.11 -0.01 -0.04 3.93 3.76 3i22K1 LEU 118 H -0.01 0.36 -0.39 -0.55 8.37 7.78 3i22K1 LEU 118 HA -0.04 -0.09 0.32 -0.75 4.35 3.78 3i22K1 LEU 118 HB2 -0.05 0.13 0.06 -0.04 1.64 1.74 3i22K1 LEU 118 HB3 -0.08 -0.18 -0.01 -0.04 1.64 1.34 3i22K1 LEU 118 HG -0.02 0.31 0.05 -0.04 1.64 1.93 3i22K1 LEU 118 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.60 3i22K1 LEU 118 HD23 -0.03 -0.05 -0.17 -0.04 0.89 0.60 3i22K1 ALA 119 H -0.05 -0.02 0.16 -0.55 8.40 7.95 3i22K1 ALA 119 HA -0.02 0.04 0.29 -0.75 4.34 3.89 3i22K1 ALA 119 HB3 -0.04 -0.03 0.15 -0.04 1.41 1.44 3i22K1 PRO 120 HA -0.02 -0.10 0.18 -0.51 4.44 3.98 3i22K1 PRO 120 HB2 -0.02 0.04 0.11 -0.04 2.28 2.37 3i22K1 PRO 120 HB3 -0.03 0.39 0.15 -0.04 2.02 2.49 3i22K1 PRO 120 HG2 -0.05 0.11 -0.12 -0.04 2.03 1.93 3i22K1 PRO 120 HG3 -0.07 -0.13 -0.08 -0.04 2.03 1.71 3i22K1 PRO 120 HD2 -0.06 -0.05 -1.45 -0.04 3.68 2.08 3i22K1 PRO 120 HD3 -0.09 0.04 0.06 -0.04 3.65 3.62 3i22K1 GLU 121 H -0.00 0.06 0.09 -0.55 8.60 8.20 3i22K1 GLU 121 HA 0.01 0.32 0.82 -0.75 4.29 4.68 3i22K1 GLU 121 HB2 0.03 -0.10 0.07 -0.04 2.09 2.05 3i22K1 GLU 121 HB3 0.04 -0.43 0.24 -0.04 1.99 1.80 3i22K1 GLU 121 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 3i22K1 GLU 121 HG3 0.02 0.19 -0.34 -0.04 2.34 2.16 3i22K1 VAL 122 H 0.04 0.10 0.04 -0.55 8.24 7.87 3i22K1 VAL 122 HA 0.02 0.14 0.06 -0.75 4.13 3.60 3i22K1 VAL 122 HB 0.07 -0.07 -0.08 -0.04 2.12 2.00 3i22K1 VAL 122 HG13 0.03 0.00 0.07 -0.04 0.97 1.03 3i22K1 VAL 122 HG23 0.06 0.02 0.03 -0.04 0.95 1.03