============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 -89.643 135.815 151.931 -99.200 -91.000 HIS 13 0.900 -84.857 134.516 161.227 -99.200 -91.000 PHE 28 1.000 -111.386 118.163 155.332 -99.200 -91.000 PHE 31 1.000 -113.878 105.295 162.080 -99.200 -91.000 TRP 64 1.040 -109.690 113.435 152.129 -99.200 -91.000 TRP6 64 1.020 -111.734 112.732 153.069 -99.200 -91.000 PHE 68 1.000 -97.825 120.572 151.284 -99.200 -91.000 TYR 91 0.840 -84.808 117.424 156.346 -99.200 -91.000 TRP 92 1.040 -89.248 121.276 150.745 -99.200 -91.000 TRP6 92 1.020 -89.221 123.642 150.673 -99.200 -91.000 TYR 103 0.840 -100.942 110.202 157.617 -99.200 -91.000 PHE 117 1.000 -105.525 106.085 160.339 -99.200 -91.000 PHE 130 1.000 -108.905 104.733 165.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i22M1 MET 1 HA 0.05 -0.03 0.11 -0.75 4.52 3.89 3i22M1 MET 1 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 3i22M1 MET 1 HB3 0.02 -0.31 0.18 -0.04 2.03 1.88 3i22M1 MET 1 HG2 0.03 0.01 -0.00 -0.04 2.63 2.63 3i22M1 MET 1 HG3 0.03 0.00 0.02 -0.04 2.56 2.58 3i22M1 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 3i22M1 LEU 2 H -0.01 0.03 0.06 -0.55 8.37 7.90 3i22M1 LEU 2 HA -0.01 -0.07 0.37 -0.75 4.35 3.88 3i22M1 LEU 2 HB2 -0.20 0.05 -0.01 -0.04 1.64 1.43 3i22M1 LEU 2 HB3 -0.53 -0.03 -0.03 -0.04 1.64 1.00 3i22M1 LEU 2 HG 0.07 -0.02 0.07 -0.04 1.64 1.71 3i22M1 LEU 2 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3i22M1 LEU 2 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 3i22M1 GLN 3 H 0.05 0.20 0.09 -0.55 8.47 8.26 3i22M1 GLN 3 HA -0.49 -0.06 0.40 -0.75 4.36 3.46 3i22M1 GLN 3 HB2 -1.50 0.02 0.04 -0.04 2.15 0.67 3i22M1 GLN 3 HB3 -0.48 0.30 0.05 -0.04 2.02 1.84 3i22M1 GLN 3 HG2 -0.10 -0.17 -0.33 -0.04 2.40 1.75 3i22M1 GLN 3 HG3 -0.25 0.12 -0.34 -0.04 2.39 1.88 3i22M1 GLN 3 HE21 0.34 -0.03 -0.10 -0.04 6.97 7.14 3i22M1 GLN 3 HE22 0.15 0.01 -0.13 -0.04 7.69 7.67 3i22M1 PRO 4 HA -0.09 -0.05 0.49 -0.51 4.44 4.28 3i22M1 PRO 4 HB2 -0.19 0.27 -0.02 -0.04 2.28 2.30 3i22M1 PRO 4 HB3 -0.12 -0.02 0.15 -0.04 2.02 1.99 3i22M1 PRO 4 HG2 -1.01 0.05 0.02 -0.04 2.03 1.05 3i22M1 PRO 4 HG3 -0.37 0.13 0.10 -0.04 2.03 1.84 3i22M1 PRO 4 HD2 -0.84 0.13 0.20 -0.04 3.68 3.14 3i22M1 PRO 4 HD3 0.12 0.01 0.16 -0.04 3.65 3.89 3i22M1 LYS 5 H -0.08 0.06 0.23 -0.55 8.42 8.08 3i22M1 LYS 5 HA -0.04 0.10 0.40 -0.75 4.32 4.03 3i22M1 LYS 5 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 3i22M1 LYS 5 HB3 -0.04 -0.06 0.10 -0.04 1.79 1.75 3i22M1 LYS 5 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3i22M1 LYS 5 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.29 3i22M1 LYS 5 HD2 -0.00 0.08 0.15 -0.04 1.69 1.87 3i22M1 LYS 5 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 3i22M1 LYS 5 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3i22M1 LYS 5 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3i22M1 ARG 6 H -0.06 0.11 -0.11 -0.55 8.46 7.85 3i22M1 ARG 6 HA 0.01 0.21 0.36 -0.75 4.34 4.16 3i22M1 ARG 6 HB2 -0.00 -0.06 0.06 -0.04 1.90 1.86 3i22M1 ARG 6 HB3 -0.00 0.13 -0.04 -0.04 1.80 1.84 3i22M1 ARG 6 HG2 -0.03 -0.07 -0.14 -0.04 1.67 1.40 3i22M1 ARG 6 HG3 -0.03 -0.02 -0.22 -0.04 1.67 1.36 3i22M1 ARG 6 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 3i22M1 ARG 6 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.07 3i22M1 THR 7 H 0.03 0.27 0.06 -0.55 8.28 8.09 3i22M1 THR 7 HA 0.01 0.06 0.56 -0.75 4.39 4.26 3i22M1 THR 7 HB 0.16 0.06 -0.10 -0.04 4.32 4.40 3i22M1 THR 7 HG23 0.17 -0.17 -0.09 -0.04 1.22 1.08 3i22M1 LYS 8 H 0.01 0.18 0.09 -0.55 8.42 8.14 3i22M1 LYS 8 HA -0.18 0.09 0.33 -0.75 4.32 3.81 3i22M1 LYS 8 HB2 -0.05 -0.00 0.12 -0.04 1.87 1.89 3i22M1 LYS 8 HB3 -0.46 0.03 0.16 -0.04 1.79 1.47 3i22M1 LYS 8 HG2 -0.07 0.01 0.04 -0.04 1.46 1.40 3i22M1 LYS 8 HG3 -0.16 0.02 0.06 -0.04 1.46 1.34 3i22M1 LYS 8 HD2 -0.05 -0.11 -0.05 -0.04 1.69 1.44 3i22M1 LYS 8 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 3i22M1 LYS 8 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.85 3i22M1 LYS 8 HE3 -0.10 0.06 -0.15 -0.04 2.99 2.76 3i22M1 PHE 9 H 0.11 0.13 -1.02 -0.55 8.34 7.00 3i22M1 PHE 9 HA 0.02 0.04 0.57 -0.75 4.62 4.50 3i22M1 PHE 9 HB2 0.03 -0.05 -0.09 -0.04 3.15 3.00 3i22M1 PHE 9 HB3 0.01 0.07 -0.07 -0.04 3.06 3.03 3i22M1 PHE 9 HD2 -0.00 -0.08 -0.08 -0.04 7.28 7.08 3i22M1 PHE 9 HE2 -0.01 -0.05 0.01 -0.04 7.38 7.29 3i22M1 PHE 9 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25 3i22M1 ARG 10 H 0.12 0.12 0.09 -0.55 8.46 8.24 3i22M1 ARG 10 HA 0.14 0.10 0.32 -0.75 4.34 4.14 3i22M1 ARG 10 HB2 0.05 -0.05 0.18 -0.04 1.90 2.04 3i22M1 ARG 10 HB3 0.02 0.01 0.00 -0.04 1.80 1.79 3i22M1 ARG 10 HG2 0.05 0.01 0.03 -0.04 1.67 1.72 3i22M1 ARG 10 HG3 0.03 -0.00 0.05 -0.04 1.67 1.70 3i22M1 ARG 10 HD2 0.07 0.03 0.02 -0.04 3.22 3.31 3i22M1 ARG 10 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 3i22M1 LYS 11 H 0.08 0.11 0.02 -0.55 8.42 8.07 3i22M1 LYS 11 HA -0.04 0.15 0.93 -0.75 4.32 4.61 3i22M1 LYS 11 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.81 3i22M1 LYS 11 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 3i22M1 LYS 11 HG2 -0.08 0.05 -0.19 -0.04 1.46 1.20 3i22M1 LYS 11 HG3 -0.01 -0.15 -0.18 -0.04 1.46 1.08 3i22M1 LYS 11 HD2 -0.03 0.09 -0.08 -0.04 1.69 1.63 3i22M1 LYS 11 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.48 3i22M1 LYS 11 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 3i22M1 LYS 11 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3i22M1 MET 12 H -0.02 0.07 0.12 -0.55 8.47 8.09 3i22M1 MET 12 HA -0.07 0.19 0.83 -0.75 4.52 4.72 3i22M1 MET 12 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 3i22M1 MET 12 HB3 0.00 -0.13 0.02 -0.04 2.03 1.88 3i22M1 MET 12 HG2 -0.03 0.01 -0.02 -0.04 2.63 2.55 3i22M1 MET 12 HG3 0.06 0.08 -0.13 -0.04 2.56 2.53 3i22M1 MET 12 HE3 0.01 -0.02 -0.05 -0.04 2.10 2.00 3i22M1 HIS 13 H -0.01 0.08 0.09 -0.55 8.41 8.01 3i22M1 HIS 13 HA -0.03 0.15 0.59 -0.75 4.63 4.59 3i22M1 HIS 13 HB2 -0.03 -0.04 0.23 -0.04 3.26 3.38 3i22M1 HIS 13 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.25 3i22M1 HIS 13 HD2 -0.02 0.05 0.02 -0.04 6.97 6.97 3i22M1 HIS 13 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 3i22M1 LYS 14 H 0.11 -0.07 0.12 -0.55 8.42 8.02 3i22M1 LYS 14 HA 0.02 0.07 0.34 -0.75 4.32 3.99 3i22M1 LYS 14 HB2 0.01 0.21 -0.13 -0.04 1.87 1.92 3i22M1 LYS 14 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.68 3i22M1 LYS 14 HG2 0.00 0.09 -0.05 -0.04 1.46 1.47 3i22M1 LYS 14 HG3 0.00 -0.03 0.10 -0.04 1.46 1.50 3i22M1 LYS 14 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3i22M1 LYS 14 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 3i22M1 LYS 14 HE2 -0.00 0.08 0.06 -0.04 2.99 3.08 3i22M1 LYS 14 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i22M1 GLY 15 H 0.04 -0.04 0.16 -0.55 8.43 8.04 3i22M1 GLY 15 HA2 0.02 0.04 0.34 -0.51 4.01 3.89 3i22M1 GLY 15 HA3 0.02 0.01 0.41 -0.51 4.01 3.94 3i22M1 ARG 16 H 0.01 0.12 0.09 -0.55 8.46 8.12 3i22M1 ARG 16 HA 0.01 -0.00 0.33 -0.75 4.34 3.93 3i22M1 ARG 16 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 3i22M1 ARG 16 HB3 0.00 0.27 0.41 -0.04 1.80 2.44 3i22M1 ARG 16 HG2 0.00 -0.20 -0.41 -0.04 1.67 1.02 3i22M1 ARG 16 HG3 0.00 0.07 -0.09 -0.04 1.67 1.61 3i22M1 ARG 16 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3i22M1 ARG 16 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 3i22M1 ASN 17 H 0.01 0.10 0.10 -0.55 8.53 8.20 3i22M1 ASN 17 HA 0.01 0.06 0.39 -0.75 4.76 4.47 3i22M1 ASN 17 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 3i22M1 ASN 17 HB3 0.01 -0.13 0.02 -0.04 2.79 2.65 3i22M1 ASN 17 HD21 0.02 0.03 -0.11 -0.04 7.03 6.94 3i22M1 ASN 17 HD22 0.02 -0.10 -0.00 -0.04 7.74 7.61 3i22M1 ARG 18 H 0.01 0.15 0.08 -0.55 8.46 8.15 3i22M1 ARG 18 HA 0.01 0.11 0.57 -0.75 4.34 4.27 3i22M1 ARG 18 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 3i22M1 ARG 18 HB3 0.01 -0.02 0.22 -0.04 1.80 1.96 3i22M1 ARG 18 HG2 0.01 0.24 -0.61 -0.04 1.67 1.26 3i22M1 ARG 18 HG3 0.00 -0.06 -0.04 -0.04 1.67 1.53 3i22M1 ARG 18 HD2 0.00 -0.04 0.13 -0.04 3.22 3.27 3i22M1 ARG 18 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 3i22M1 GLY 19 H 0.01 -0.01 0.01 -0.55 8.43 7.89 3i22M1 GLY 19 HA2 0.01 -0.07 0.34 -0.51 4.01 3.78 3i22M1 GLY 19 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 3i22M1 LEU 20 H 0.01 0.03 0.13 -0.55 8.37 7.99 3i22M1 LEU 20 HA 0.01 -0.03 0.43 -0.75 4.35 4.01 3i22M1 LEU 20 HB2 0.01 0.29 -0.12 -0.04 1.64 1.78 3i22M1 LEU 20 HB3 0.01 0.04 0.20 -0.04 1.64 1.85 3i22M1 LEU 20 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 3i22M1 LEU 20 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3i22M1 LEU 20 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3i22M1 ALA 21 H 0.01 0.29 0.12 -0.55 8.40 8.27 3i22M1 ALA 21 HA 0.01 0.09 0.36 -0.75 4.34 4.04 3i22M1 ALA 21 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 3i22M1 GLN 22 H 0.01 -0.04 0.16 -0.55 8.47 8.06 3i22M1 GLN 22 HA 0.01 0.25 0.90 -0.75 4.36 4.77 3i22M1 GLN 22 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 3i22M1 GLN 22 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 3i22M1 GLN 22 HG2 0.01 -0.03 -0.19 -0.04 2.40 2.15 3i22M1 GLN 22 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.32 3i22M1 GLN 22 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.80 3i22M1 GLN 22 HE22 0.01 0.15 -0.08 -0.04 7.69 7.72 3i22M1 GLY 23 H 0.02 -0.06 0.07 -0.55 8.43 7.91 3i22M1 GLY 23 HA2 0.02 0.19 0.78 -0.51 4.01 4.50 3i22M1 GLY 23 HA3 0.03 0.05 0.40 -0.51 4.01 3.97 3i22M1 THR 24 H 0.01 0.23 -0.13 -0.55 8.28 7.85 3i22M1 THR 24 HA 0.02 0.19 0.48 -0.75 4.39 4.32 3i22M1 THR 24 HB 0.00 -0.08 0.10 -0.04 4.32 4.31 3i22M1 THR 24 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.02 3i22M1 ASP 25 H 0.00 0.02 0.05 -0.55 8.40 7.93 3i22M1 ASP 25 HA -0.00 0.05 0.27 -0.75 4.63 4.19 3i22M1 ASP 25 HB2 -0.02 -0.01 -0.10 -0.04 2.71 2.54 3i22M1 ASP 25 HB3 -0.02 0.12 0.03 -0.04 2.70 2.79 3i22M1 VAL 26 H -0.01 0.24 0.04 -0.55 8.24 7.96 3i22M1 VAL 26 HA 0.08 0.08 0.70 -0.75 4.13 4.24 3i22M1 VAL 26 HB -0.00 0.13 0.22 -0.04 2.12 2.43 3i22M1 VAL 26 HG13 0.12 -0.05 -0.27 -0.04 0.97 0.73 3i22M1 VAL 26 HG23 -0.02 0.12 -0.19 -0.04 0.95 0.82 3i22M1 SER 27 H 0.12 0.19 -0.01 -0.55 8.46 8.21 3i22M1 SER 27 HA -0.15 0.20 0.29 -0.75 4.49 4.08 3i22M1 SER 27 HB2 -0.08 -0.01 -0.00 -0.04 3.95 3.82 3i22M1 SER 27 HB3 -0.39 0.01 0.11 -0.04 3.93 3.62 3i22M1 PHE 28 H 0.15 0.10 -0.42 -0.55 8.34 7.63 3i22M1 PHE 28 HA -0.25 0.17 0.71 -0.75 4.62 4.51 3i22M1 PHE 28 HB2 -0.33 -0.14 0.01 -0.04 3.15 2.65 3i22M1 PHE 28 HB3 -1.55 -0.00 -0.05 -0.04 3.06 1.41 3i22M1 PHE 28 HD2 -0.46 -0.08 -0.18 -0.04 7.28 6.51 3i22M1 PHE 28 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.04 3i22M1 PHE 28 HZ -0.16 -0.01 -0.05 -0.04 7.32 7.05 3i22M1 GLY 29 H 0.54 0.02 0.03 -0.55 8.43 8.48 3i22M1 GLY 29 HA2 0.50 0.13 0.71 -0.51 4.01 4.84 3i22M1 GLY 29 HA3 0.57 0.16 0.39 -0.51 4.01 4.62 3i22M1 SER 30 H 0.16 0.14 0.26 -0.55 8.46 8.47 3i22M1 SER 30 HA -0.10 0.24 0.73 -0.75 4.49 4.62 3i22M1 SER 30 HB2 -0.38 -0.07 0.09 -0.04 3.95 3.54 3i22M1 SER 30 HB3 -0.06 0.04 0.06 -0.04 3.93 3.92 3i22M1 PHE 31 H 0.19 0.19 -0.02 -0.55 8.34 8.16 3i22M1 PHE 31 HA -0.06 0.41 0.93 -0.75 4.62 5.15 3i22M1 PHE 31 HB2 0.01 -0.14 -0.04 -0.04 3.15 2.95 3i22M1 PHE 31 HB3 -0.03 0.04 -0.03 -0.04 3.06 3.00 3i22M1 PHE 31 HD2 -0.09 0.07 -0.06 -0.04 7.28 7.16 3i22M1 PHE 31 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.34 3i22M1 PHE 31 HZ 0.05 -0.08 0.03 -0.04 7.32 7.28 3i22M1 GLY 32 H 0.04 0.53 0.25 -0.55 8.43 8.70 3i22M1 GLY 32 HA2 0.46 0.17 0.92 -0.51 4.01 5.04 3i22M1 GLY 32 HA3 0.20 0.05 0.31 -0.51 4.01 4.06 3i22M1 LEU 33 H 0.19 0.36 0.21 -0.55 8.37 8.58 3i22M1 LEU 33 HA 0.26 0.15 1.02 -0.75 4.35 5.03 3i22M1 LEU 33 HB2 -0.56 -0.04 -0.08 -0.04 1.64 0.91 3i22M1 LEU 33 HB3 -0.02 -0.14 0.19 -0.04 1.64 1.63 3i22M1 LEU 33 HG 0.19 -0.00 0.01 -0.04 1.64 1.79 3i22M1 LEU 33 HD13 -0.56 -0.00 -0.04 -0.04 0.93 0.29 3i22M1 LEU 33 HD23 0.07 0.05 -0.09 -0.04 0.89 0.88 3i22M1 LYS 34 H 0.12 0.56 0.25 -0.55 8.42 8.80 3i22M1 LYS 34 HA 0.06 0.13 0.36 -0.75 4.32 4.11 3i22M1 LYS 34 HB2 0.06 0.02 -0.09 -0.04 1.87 1.82 3i22M1 LYS 34 HB3 0.07 -0.10 -0.14 -0.04 1.79 1.58 3i22M1 LYS 34 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.35 3i22M1 LYS 34 HG3 0.04 -0.24 0.00 -0.04 1.46 1.22 3i22M1 LYS 34 HD2 0.04 0.18 0.02 -0.04 1.69 1.89 3i22M1 LYS 34 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 3i22M1 LYS 34 HE2 0.02 -0.19 0.09 -0.04 2.99 2.87 3i22M1 LYS 34 HE3 0.02 0.24 0.11 -0.04 2.99 3.33 3i22M1 ALA 35 H 0.04 0.11 -0.16 -0.55 8.40 7.84 3i22M1 ALA 35 HA 0.04 0.19 0.44 -0.75 4.34 4.25 3i22M1 ALA 35 HB3 0.02 -0.22 0.02 -0.04 1.41 1.20 3i22M1 VAL 36 H 0.03 -0.41 0.15 -0.55 8.24 7.47 3i22M1 VAL 36 HA 0.03 -0.12 0.36 -0.75 4.13 3.65 3i22M1 VAL 36 HB 0.04 0.37 0.13 -0.04 2.12 2.62 3i22M1 VAL 36 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 3i22M1 VAL 36 HG23 0.05 -0.05 -0.27 -0.04 0.95 0.64 3i22M1 GLY 37 H 0.02 -0.12 0.09 -0.55 8.43 7.88 3i22M1 GLY 37 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 3i22M1 GLY 37 HA3 0.02 0.37 0.73 -0.51 4.01 4.63 3i22M1 ARG 38 H 0.02 0.18 0.19 -0.55 8.46 8.29 3i22M1 ARG 38 HA 0.02 0.21 0.92 -0.75 4.34 4.73 3i22M1 ARG 38 HB2 0.01 0.06 0.01 -0.04 1.90 1.94 3i22M1 ARG 38 HB3 0.02 -0.04 0.12 -0.04 1.80 1.85 3i22M1 ARG 38 HG2 0.02 -0.09 -0.18 -0.04 1.67 1.38 3i22M1 ARG 38 HG3 0.01 0.03 0.06 -0.04 1.67 1.74 3i22M1 ARG 38 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 3i22M1 ARG 38 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 3i22M1 GLY 39 H 0.02 0.31 0.29 -0.55 8.43 8.51 3i22M1 GLY 39 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 3i22M1 GLY 39 HA3 0.02 0.24 0.79 -0.51 4.01 4.55 3i22M1 ARG 40 H 0.03 0.22 0.16 -0.55 8.46 8.31 3i22M1 ARG 40 HA 0.03 0.17 0.98 -0.75 4.34 4.77 3i22M1 ARG 40 HB2 0.06 0.05 -0.21 -0.04 1.90 1.75 3i22M1 ARG 40 HB3 0.04 -0.03 -0.13 -0.04 1.80 1.64 3i22M1 ARG 40 HG2 0.04 -0.06 0.06 -0.04 1.67 1.66 3i22M1 ARG 40 HG3 0.06 0.01 0.06 -0.04 1.67 1.76 3i22M1 ARG 40 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 3i22M1 ARG 40 HD3 0.08 0.05 -0.13 -0.04 3.22 3.18 3i22M1 LEU 41 H 0.03 0.53 0.20 -0.55 8.37 8.59 3i22M1 LEU 41 HA 0.04 0.15 0.97 -0.75 4.35 4.75 3i22M1 LEU 41 HB2 0.01 0.05 0.15 -0.04 1.64 1.82 3i22M1 LEU 41 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 3i22M1 LEU 41 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 3i22M1 LEU 41 HD13 0.03 0.01 -0.32 -0.04 0.93 0.61 3i22M1 LEU 41 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3i22M1 THR 42 H 0.05 0.15 0.19 -0.55 8.28 8.13 3i22M1 THR 42 HA 0.16 0.27 0.57 -0.75 4.39 4.64 3i22M1 THR 42 HB 0.02 -0.09 0.21 -0.04 4.32 4.42 3i22M1 THR 42 HG23 0.02 -0.15 0.05 -0.04 1.22 1.11 3i22M1 ALA 43 H 0.17 0.49 0.27 -0.55 8.40 8.79 3i22M1 ALA 43 HA -0.00 0.05 0.35 -0.75 4.34 3.99 3i22M1 ALA 43 HB3 0.11 0.06 0.11 -0.04 1.41 1.65 3i22M1 ARG 44 H 0.04 0.02 -0.22 -0.55 8.46 7.75 3i22M1 ARG 44 HA 0.02 0.19 0.59 -0.75 4.34 4.39 3i22M1 ARG 44 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 3i22M1 ARG 44 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 3i22M1 ARG 44 HG2 0.03 0.13 -0.02 -0.04 1.67 1.77 3i22M1 ARG 44 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 3i22M1 ARG 44 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 3i22M1 ARG 44 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3i22M1 GLN 45 H 0.01 0.02 -0.10 -0.55 8.47 7.86 3i22M1 GLN 45 HA 0.01 0.12 0.41 -0.75 4.36 4.15 3i22M1 GLN 45 HB2 0.03 0.02 0.18 -0.04 2.15 2.33 3i22M1 GLN 45 HB3 0.03 0.13 0.07 -0.04 2.02 2.20 3i22M1 GLN 45 HG2 -0.00 0.14 0.10 -0.04 2.40 2.59 3i22M1 GLN 45 HG3 -0.00 -0.12 0.14 -0.04 2.39 2.37 3i22M1 GLN 45 HE21 0.01 0.08 0.09 -0.04 6.97 7.11 3i22M1 GLN 45 HE22 -0.02 0.00 0.07 -0.04 7.69 7.69 3i22M1 ILE 46 H 0.04 0.53 -0.26 -0.55 8.25 8.00 3i22M1 ILE 46 HA 0.17 0.04 0.24 -0.75 4.18 3.88 3i22M1 ILE 46 HB 0.02 -0.00 -0.06 -0.04 1.89 1.80 3i22M1 ILE 46 HG12 0.01 0.08 -0.05 -0.04 1.49 1.50 3i22M1 ILE 46 HG13 -0.00 0.03 -0.17 -0.04 1.21 1.02 3i22M1 ILE 46 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 3i22M1 ILE 46 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 3i22M1 GLU 47 H 0.04 0.31 -0.36 -0.55 8.60 8.05 3i22M1 GLU 47 HA 0.07 0.03 0.53 -0.75 4.29 4.17 3i22M1 GLU 47 HB2 0.02 0.43 0.26 -0.04 2.09 2.76 3i22M1 GLU 47 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3i22M1 GLU 47 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 3i22M1 GLU 47 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3i22M1 ALA 48 H 0.03 1.01 0.03 -0.55 8.40 8.91 3i22M1 ALA 48 HA 0.01 -0.03 0.56 -0.75 4.34 4.12 3i22M1 ALA 48 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 3i22M1 ALA 49 H 0.03 0.68 -0.10 -0.55 8.40 8.46 3i22M1 ALA 49 HA -0.07 0.04 0.51 -0.75 4.34 4.07 3i22M1 ALA 49 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 3i22M1 ARG 50 H 0.02 0.25 -0.65 -0.55 8.46 7.53 3i22M1 ARG 50 HA -0.20 0.08 0.76 -0.75 4.34 4.22 3i22M1 ARG 50 HB2 0.28 0.16 0.13 -0.04 1.90 2.43 3i22M1 ARG 50 HB3 0.08 0.13 0.18 -0.04 1.80 2.14 3i22M1 ARG 50 HG2 0.06 -0.08 -0.00 -0.04 1.67 1.60 3i22M1 ARG 50 HG3 0.23 -0.01 -0.00 -0.04 1.67 1.85 3i22M1 ARG 50 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.16 3i22M1 ARG 50 HD3 0.10 0.00 -0.02 -0.04 3.22 3.26 3i22M1 ARG 51 H -0.00 0.51 0.03 -0.55 8.46 8.45 3i22M1 ARG 51 HA -0.00 0.01 0.40 -0.75 4.34 3.99 3i22M1 ARG 51 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 3i22M1 ARG 51 HB3 -0.00 0.08 0.26 -0.04 1.80 2.10 3i22M1 ARG 51 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.43 3i22M1 ARG 51 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.61 3i22M1 ARG 51 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 3i22M1 ARG 51 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3i22M1 ALA 52 H -0.03 0.63 0.06 -0.55 8.40 8.51 3i22M1 ALA 52 HA -0.02 -0.01 0.48 -0.75 4.34 4.03 3i22M1 ALA 52 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 3i22M1 MET 53 H -0.06 0.14 -1.04 -0.55 8.47 6.96 3i22M1 MET 53 HA -0.01 0.10 0.43 -0.75 4.52 4.28 3i22M1 MET 53 HB2 -0.17 0.08 0.11 -0.04 2.15 2.13 3i22M1 MET 53 HB3 -0.10 0.30 0.20 -0.04 2.03 2.39 3i22M1 MET 53 HG2 0.04 -0.00 -0.39 -0.04 2.63 2.24 3i22M1 MET 53 HG3 0.16 -0.06 -0.08 -0.04 2.56 2.55 3i22M1 MET 53 HE3 -0.91 -0.01 -0.02 -0.04 2.10 1.12 3i22M1 THR 54 H -0.02 0.52 0.06 -0.55 8.28 8.30 3i22M1 THR 54 HA -0.01 0.05 0.44 -0.75 4.39 4.11 3i22M1 THR 54 HB -0.01 0.06 0.10 -0.04 4.32 4.44 3i22M1 THR 54 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 3i22M1 ARG 55 H -0.01 0.31 -0.44 -0.55 8.46 7.76 3i22M1 ARG 55 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 3i22M1 ARG 55 HB2 -0.01 0.12 0.13 -0.04 1.90 2.09 3i22M1 ARG 55 HB3 -0.02 0.06 0.04 -0.04 1.80 1.85 3i22M1 ARG 55 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 3i22M1 ARG 55 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 3i22M1 ARG 55 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3i22M1 ARG 55 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 3i22M1 ALA 56 H -0.02 0.31 -0.21 -0.55 8.40 7.93 3i22M1 ALA 56 HA -0.02 0.00 0.36 -0.75 4.34 3.92 3i22M1 ALA 56 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3i22M1 VAL 57 H -0.03 0.26 -0.05 -0.55 8.24 7.88 3i22M1 VAL 57 HA -0.04 -0.07 0.30 -0.75 4.13 3.57 3i22M1 VAL 57 HB -0.04 -0.10 0.01 -0.04 2.12 1.94 3i22M1 VAL 57 HG13 -0.05 -0.00 0.06 -0.04 0.97 0.94 3i22M1 VAL 57 HG23 -0.03 0.10 0.07 -0.04 0.95 1.05 3i22M1 LYS 58 H -0.02 0.32 -0.65 -0.55 8.42 7.52 3i22M1 LYS 58 HA -0.02 0.04 0.29 -0.75 4.32 3.88 3i22M1 LYS 58 HB2 -0.02 0.25 0.07 -0.04 1.87 2.13 3i22M1 LYS 58 HB3 -0.02 -0.38 0.28 -0.04 1.79 1.64 3i22M1 LYS 58 HG2 -0.01 -0.12 0.08 -0.04 1.46 1.37 3i22M1 LYS 58 HG3 -0.02 0.41 0.04 -0.04 1.46 1.86 3i22M1 LYS 58 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.67 3i22M1 LYS 58 HD3 -0.02 -0.11 0.03 -0.04 1.68 1.55 3i22M1 LYS 58 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.87 3i22M1 LYS 58 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 3i22M1 ARG 59 H -0.02 0.09 0.11 -0.55 8.46 8.09 3i22M1 ARG 59 HA -0.02 0.11 0.50 -0.75 4.34 4.18 3i22M1 ARG 59 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.98 3i22M1 ARG 59 HB3 -0.01 -0.02 0.26 -0.04 1.80 1.99 3i22M1 ARG 59 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 3i22M1 ARG 59 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 3i22M1 ARG 59 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3i22M1 ARG 59 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 3i22M1 GLN 60 H -0.03 0.74 -0.14 -0.55 8.47 8.49 3i22M1 GLN 60 HA -0.03 0.06 0.87 -0.75 4.36 4.50 3i22M1 GLN 60 HB2 -0.04 0.05 -0.08 -0.04 2.15 2.05 3i22M1 GLN 60 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.92 3i22M1 GLN 60 HG2 -0.02 -0.00 -0.06 -0.04 2.40 2.27 3i22M1 GLN 60 HG3 -0.02 0.04 -0.41 -0.04 2.39 1.96 3i22M1 GLN 60 HE21 -0.03 -0.12 0.02 -0.04 6.97 6.80 3i22M1 GLN 60 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 3i22M1 GLY 61 H -0.04 0.10 0.17 -0.55 8.43 8.12 3i22M1 GLY 61 HA2 -0.05 -0.06 0.46 -0.51 4.01 3.85 3i22M1 GLY 61 HA3 -0.06 -0.05 0.25 -0.51 4.01 3.63 3i22M1 LYS 62 H -0.16 -0.25 0.27 -0.55 8.42 7.72 3i22M1 LYS 62 HA -0.30 0.27 0.89 -0.75 4.32 4.42 3i22M1 LYS 62 HB2 -0.31 -0.02 -0.05 -0.04 1.87 1.45 3i22M1 LYS 62 HB3 -0.69 -0.06 -0.11 -0.04 1.79 0.88 3i22M1 LYS 62 HG2 -1.63 -0.01 -0.13 -0.04 1.46 -0.35 3i22M1 LYS 62 HG3 -1.64 0.03 -0.12 -0.04 1.46 -0.31 3i22M1 LYS 62 HD2 -0.27 0.07 0.06 -0.04 1.69 1.51 3i22M1 LYS 62 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 3i22M1 LYS 62 HE2 0.47 -0.02 -0.06 -0.04 2.99 3.34 3i22M1 LYS 62 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 3i22M1 ILE 63 H -0.53 0.23 0.14 -0.55 8.25 7.54 3i22M1 ILE 63 HA -0.17 0.47 1.00 -0.75 4.18 4.72 3i22M1 ILE 63 HB -0.10 -0.04 0.06 -0.04 1.89 1.78 3i22M1 ILE 63 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.43 3i22M1 ILE 63 HG13 0.03 0.18 0.16 -0.04 1.21 1.53 3i22M1 ILE 63 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.80 3i22M1 ILE 63 HD13 -0.07 -0.06 -0.40 -0.04 0.88 0.31 3i22M1 TRP 64 H 0.13 0.22 0.24 -0.55 7.97 8.01 3i22M1 TRP 64 HA -0.03 0.22 0.89 -0.75 4.62 4.95 3i22M1 TRP 64 HB2 -0.05 -0.06 -0.08 -0.04 3.23 3.00 3i22M1 TRP 64 HB3 -0.23 0.02 -0.03 -0.04 3.23 2.95 3i22M1 TRP 64 HD1 -0.08 0.06 0.03 -0.04 7.22 7.19 3i22M1 TRP 64 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 3i22M1 TRP 64 HE3 0.10 -0.04 -0.15 -0.04 7.59 7.45 3i22M1 TRP 64 HZ2 0.08 0.02 -0.10 -0.04 7.44 7.40 3i22M1 TRP 64 HZ3 0.15 -0.01 -0.30 -0.04 7.13 6.92 3i22M1 TRP 64 HH2 0.11 0.06 -0.19 -0.04 7.19 7.12 3i22M1 ILE 65 H 0.12 0.22 0.07 -0.55 8.25 8.10 3i22M1 ILE 65 HA -0.10 0.32 0.95 -0.75 4.18 4.60 3i22M1 ILE 65 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 3i22M1 ILE 65 HG12 0.02 0.11 -0.13 -0.04 1.49 1.45 3i22M1 ILE 65 HG13 0.11 -0.19 -0.65 -0.04 1.21 0.43 3i22M1 ILE 65 HG23 -0.22 0.04 -0.04 -0.04 0.93 0.67 3i22M1 ILE 65 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.84 3i22M1 ARG 66 H -0.09 0.43 0.14 -0.55 8.46 8.39 3i22M1 ARG 66 HA -0.07 0.09 0.64 -0.75 4.34 4.24 3i22M1 ARG 66 HB2 -0.03 0.32 0.13 -0.04 1.90 2.28 3i22M1 ARG 66 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.69 3i22M1 ARG 66 HG2 -0.11 -0.01 -0.07 -0.04 1.67 1.43 3i22M1 ARG 66 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.39 3i22M1 ARG 66 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 3i22M1 ARG 66 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.24 3i22M1 VAL 67 H -0.10 0.17 0.10 -0.55 8.24 7.86 3i22M1 VAL 67 HA 0.01 0.06 0.66 -0.75 4.13 4.10 3i22M1 VAL 67 HB -0.04 0.01 -0.10 -0.04 2.12 1.95 3i22M1 VAL 67 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 3i22M1 VAL 67 HG23 -0.16 0.02 0.08 -0.04 0.95 0.84 3i22M1 PHE 68 H 0.12 0.19 0.11 -0.55 8.34 8.20 3i22M1 PHE 68 HA -0.05 0.26 0.88 -0.75 4.62 4.96 3i22M1 PHE 68 HB2 -0.06 0.08 -0.16 -0.04 3.15 2.98 3i22M1 PHE 68 HB3 -0.05 -0.05 0.00 -0.04 3.06 2.93 3i22M1 PHE 68 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.00 3i22M1 PHE 68 HE2 -0.14 -0.01 -0.08 -0.04 7.38 7.11 3i22M1 PHE 68 HZ -0.15 -0.03 -0.33 -0.04 7.32 6.77 3i22M1 PRO 69 HA -0.09 -0.04 0.06 -0.51 4.44 3.86 3i22M1 PRO 69 HB2 -0.50 -0.18 0.06 -0.04 2.28 1.62 3i22M1 PRO 69 HB3 -0.10 0.02 -0.07 -0.04 2.02 1.83 3i22M1 PRO 69 HG2 -0.72 0.26 -0.21 -0.04 2.03 1.32 3i22M1 PRO 69 HG3 -0.30 0.02 -0.01 -0.04 2.03 1.70 3i22M1 PRO 69 HD2 -2.28 0.04 0.01 -0.04 3.68 1.41 3i22M1 PRO 69 HD3 -0.48 0.21 0.08 -0.04 3.65 3.42 3i22M1 ASP 70 H -0.15 0.08 -0.11 -0.55 8.40 7.68 3i22M1 ASP 70 HA 0.11 -0.05 0.35 -0.75 4.63 4.29 3i22M1 ASP 70 HB2 0.21 0.05 -0.25 -0.04 2.71 2.68 3i22M1 ASP 70 HB3 0.10 0.18 0.18 -0.04 2.70 3.11 3i22M1 LYS 71 H 0.11 0.51 0.49 -0.55 8.42 8.97 3i22M1 LYS 71 HA 0.18 0.01 0.43 -0.75 4.32 4.19 3i22M1 LYS 71 HB2 0.08 -0.12 0.16 -0.04 1.87 1.95 3i22M1 LYS 71 HB3 0.08 0.28 0.31 -0.04 1.79 2.42 3i22M1 LYS 71 HG2 0.03 0.05 -0.33 -0.04 1.46 1.16 3i22M1 LYS 71 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.31 3i22M1 LYS 71 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.55 3i22M1 LYS 71 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.61 3i22M1 LYS 71 HE2 0.02 0.17 -0.09 -0.04 2.99 3.04 3i22M1 LYS 71 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 3i22M1 PRO 72 HA -0.32 0.09 0.38 -0.51 4.44 4.08 3i22M1 PRO 72 HB2 -0.10 -0.44 0.30 -0.04 2.28 2.00 3i22M1 PRO 72 HB3 -0.25 0.20 0.24 -0.04 2.02 2.17 3i22M1 PRO 72 HG2 0.08 -0.15 0.01 -0.04 2.03 1.93 3i22M1 PRO 72 HG3 0.28 0.23 0.08 -0.04 2.03 2.58 3i22M1 PRO 72 HD2 0.10 -0.01 0.15 -0.04 3.68 3.87 3i22M1 PRO 72 HD3 0.26 0.22 0.23 -0.04 3.65 4.32 3i22M1 ILE 73 H -0.17 -0.04 0.07 -0.55 8.25 7.56 3i22M1 ILE 73 HA -0.17 -0.06 0.39 -0.75 4.18 3.59 3i22M1 ILE 73 HB -0.54 0.74 0.90 -0.04 1.89 2.94 3i22M1 ILE 73 HG12 -0.12 0.05 -0.36 -0.04 1.49 1.02 3i22M1 ILE 73 HG13 -0.15 -0.05 -0.09 -0.04 1.21 0.88 3i22M1 ILE 73 HG23 -0.66 -0.06 -0.19 -0.04 0.93 -0.02 3i22M1 ILE 73 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.72 3i22M1 THR 74 H -0.13 0.19 0.17 -0.55 8.28 7.97 3i22M1 THR 74 HA -0.16 0.15 0.90 -0.75 4.39 4.52 3i22M1 THR 74 HB -0.08 0.39 -0.26 -0.04 4.32 4.34 3i22M1 THR 74 HG23 -0.13 -0.07 -0.23 -0.04 1.22 0.75 3i22M1 GLU 75 H -0.05 0.46 0.05 -0.55 8.60 8.51 3i22M1 GLU 75 HA -0.00 0.08 0.76 -0.75 4.29 4.38 3i22M1 GLU 75 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.05 3i22M1 GLU 75 HB3 0.02 0.11 -0.09 -0.04 1.99 2.00 3i22M1 GLU 75 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 3i22M1 GLU 75 HG3 0.07 -0.04 -0.47 -0.04 2.34 1.87 3i22M1 LYS 76 H -0.01 0.11 0.11 -0.55 8.42 8.08 3i22M1 LYS 76 HA -0.01 0.05 0.70 -0.75 4.32 4.31 3i22M1 LYS 76 HB2 -0.01 -0.09 0.16 -0.04 1.87 1.89 3i22M1 LYS 76 HB3 -0.00 0.10 0.04 -0.04 1.79 1.89 3i22M1 LYS 76 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.37 3i22M1 LYS 76 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 3i22M1 LYS 76 HD2 -0.01 -0.11 0.07 -0.04 1.69 1.60 3i22M1 LYS 76 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.66 3i22M1 LYS 76 HE2 -0.00 0.08 -0.08 -0.04 2.99 2.94 3i22M1 LYS 76 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3i22M1 PRO 77 HA -0.00 0.09 0.20 -0.51 4.44 4.22 3i22M1 PRO 77 HB2 -0.00 -0.10 0.11 -0.04 2.28 2.25 3i22M1 PRO 77 HB3 -0.00 0.02 0.15 -0.04 2.02 2.15 3i22M1 PRO 77 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 3i22M1 PRO 77 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 3i22M1 PRO 77 HD2 -0.01 0.07 0.14 -0.04 3.68 3.85 3i22M1 PRO 77 HD3 -0.01 0.21 0.34 -0.04 3.65 4.15 3i22M1 LEU 78 H -0.00 0.03 0.05 -0.55 8.37 7.90 3i22M1 LEU 78 HA -0.00 0.28 0.68 -0.75 4.35 4.55 3i22M1 LEU 78 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 3i22M1 LEU 78 HB3 -0.00 -0.24 0.25 -0.04 1.64 1.61 3i22M1 LEU 78 HG -0.00 0.01 0.01 -0.04 1.64 1.62 3i22M1 LEU 78 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 3i22M1 LEU 78 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3i22M1 ALA 79 H -0.00 0.09 0.09 -0.55 8.40 8.04 3i22M1 ALA 79 HA -0.00 0.16 0.28 -0.75 4.34 4.03 3i22M1 ALA 79 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.52 3i22M1 VAL 80 H -0.00 0.65 -0.38 -0.55 8.24 7.96 3i22M1 VAL 80 HA -0.00 0.11 0.86 -0.75 4.13 4.34 3i22M1 VAL 80 HB -0.00 -0.09 -0.13 -0.04 2.12 1.85 3i22M1 VAL 80 HG13 -0.00 0.00 -0.28 -0.04 0.97 0.65 3i22M1 VAL 80 HG23 -0.00 0.08 -0.11 -0.04 0.95 0.88 3i22M1 ARG 81 H -0.00 0.07 0.11 -0.55 8.46 8.08 3i22M1 ARG 81 HA -0.00 0.07 0.41 -0.75 4.34 4.06 3i22M1 ARG 81 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 3i22M1 ARG 81 HB3 -0.00 0.02 0.08 -0.04 1.80 1.87 3i22M1 ARG 81 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 3i22M1 ARG 81 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.61 3i22M1 ARG 81 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 3i22M1 ARG 81 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 3i22M1 MET 82 H -0.00 0.06 0.12 -0.55 8.47 8.10 3i22M1 MET 82 HA -0.00 0.16 0.51 -0.75 4.52 4.44 3i22M1 MET 82 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 3i22M1 MET 82 HB3 -0.00 -0.09 0.13 -0.04 2.03 2.03 3i22M1 MET 82 HG2 -0.00 0.04 -0.03 -0.04 2.63 2.60 3i22M1 MET 82 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 3i22M1 MET 82 HE3 -0.00 -0.03 0.05 -0.04 2.10 2.08 3i22M1 GLY 83 H -0.00 0.11 0.12 -0.55 8.43 8.11 3i22M1 GLY 83 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 3i22M1 GLY 83 HA3 -0.00 0.04 0.37 -0.51 4.01 3.92 3i22M1 LYS 84 H -0.00 0.10 -0.06 -0.55 8.42 7.91 3i22M1 LYS 84 HA 0.00 0.13 0.51 -0.75 4.32 4.21 3i22M1 LYS 84 HB2 -0.00 0.08 -0.22 -0.04 1.87 1.69 3i22M1 LYS 84 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 3i22M1 LYS 84 HG2 -0.00 0.30 -0.08 -0.04 1.46 1.63 3i22M1 LYS 84 HG3 -0.00 -0.09 -0.06 -0.04 1.46 1.27 3i22M1 LYS 84 HD2 0.00 -0.06 0.07 -0.04 1.69 1.66 3i22M1 LYS 84 HD3 0.00 0.01 0.12 -0.04 1.68 1.77 3i22M1 LYS 84 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 3i22M1 LYS 84 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 3i22M1 GLY 85 H 0.00 -0.03 -0.01 -0.55 8.43 7.85 3i22M1 GLY 85 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 3i22M1 GLY 85 HA3 0.00 0.26 0.75 -0.51 4.01 4.52 3i22M1 LYS 86 H 0.00 0.14 0.07 -0.55 8.42 8.08 3i22M1 LYS 86 HA -0.00 0.02 0.54 -0.75 4.32 4.12 3i22M1 LYS 86 HB2 0.01 -0.05 0.11 -0.04 1.87 1.89 3i22M1 LYS 86 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.89 3i22M1 LYS 86 HG2 -0.02 0.18 -0.15 -0.04 1.46 1.42 3i22M1 LYS 86 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 3i22M1 LYS 86 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 3i22M1 LYS 86 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.56 3i22M1 LYS 86 HE2 0.01 -0.06 0.06 -0.04 2.99 2.96 3i22M1 LYS 86 HE3 0.04 0.20 0.16 -0.04 2.99 3.35 3i22M1 GLY 87 H -0.01 0.12 0.18 -0.55 8.43 8.17 3i22M1 GLY 87 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 3i22M1 GLY 87 HA3 -0.02 0.03 0.16 -0.51 4.01 3.67 3i22M1 ASN 88 H -0.03 0.03 0.13 -0.55 8.53 8.12 3i22M1 ASN 88 HA -0.06 0.09 0.43 -0.75 4.76 4.47 3i22M1 ASN 88 HB2 -0.05 -0.00 0.14 -0.04 2.88 2.92 3i22M1 ASN 88 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.81 3i22M1 ASN 88 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 3i22M1 ASN 88 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 3i22M1 VAL 89 H -0.13 0.04 0.13 -0.55 8.24 7.73 3i22M1 VAL 89 HA -0.23 0.12 0.47 -0.75 4.13 3.74 3i22M1 VAL 89 HB -0.57 0.04 -0.02 -0.04 2.12 1.52 3i22M1 VAL 89 HG13 -0.36 0.03 -0.04 -0.04 0.97 0.56 3i22M1 VAL 89 HG23 -0.22 -0.01 0.02 -0.04 0.95 0.70 3i22M1 GLU 90 H -0.28 0.22 0.30 -0.55 8.60 8.30 3i22M1 GLU 90 HA -0.06 0.14 0.76 -0.75 4.29 4.37 3i22M1 GLU 90 HB2 0.08 -0.01 0.02 -0.04 2.09 2.13 3i22M1 GLU 90 HB3 0.09 -0.04 0.05 -0.04 1.99 2.05 3i22M1 GLU 90 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 3i22M1 GLU 90 HG3 -0.03 0.12 -0.32 -0.04 2.34 2.07 3i22M1 TYR 91 H -0.41 0.27 0.24 -0.55 8.29 7.84 3i22M1 TYR 91 HA -0.11 0.06 0.49 -0.75 4.56 4.24 3i22M1 TYR 91 HB2 0.00 -0.05 0.18 -0.04 3.06 3.15 3i22M1 TYR 91 HB3 -0.04 0.13 -0.12 -0.04 2.98 2.91 3i22M1 TYR 91 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.96 3i22M1 TYR 91 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 3i22M1 TRP 92 H 0.31 0.08 0.21 -0.55 7.97 8.02 3i22M1 TRP 92 HA -0.14 0.66 1.03 -0.75 4.62 5.41 3i22M1 TRP 92 HB2 -0.06 -0.00 0.07 -0.04 3.23 3.20 3i22M1 TRP 92 HB3 -0.05 0.05 -0.05 -0.04 3.23 3.14 3i22M1 TRP 92 HD1 0.00 0.03 0.03 -0.04 7.22 7.25 3i22M1 TRP 92 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 3i22M1 TRP 92 HE3 -0.02 0.12 -0.48 -0.04 7.59 7.17 3i22M1 TRP 92 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.31 3i22M1 TRP 92 HZ3 0.02 -0.00 0.02 -0.04 7.13 7.12 3i22M1 TRP 92 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.11 3i22M1 VAL 93 H 0.20 0.60 0.16 -0.55 8.24 8.65 3i22M1 VAL 93 HA 0.10 0.10 0.67 -0.75 4.13 4.24 3i22M1 VAL 93 HB 0.18 0.06 -0.37 -0.04 2.12 1.95 3i22M1 VAL 93 HG13 0.01 0.04 -0.20 -0.04 0.97 0.78 3i22M1 VAL 93 HG23 0.09 -0.04 -0.65 -0.04 0.95 0.31 3i22M1 ALA 94 H 0.03 0.50 0.22 -0.55 8.40 8.61 3i22M1 ALA 94 HA 0.04 0.29 1.07 -0.75 4.34 4.98 3i22M1 ALA 94 HB3 -0.01 -0.04 -0.28 -0.04 1.41 1.04 3i22M1 LEU 95 H 0.04 0.20 0.18 -0.55 8.37 8.24 3i22M1 LEU 95 HA 0.03 0.08 0.54 -0.75 4.35 4.24 3i22M1 LEU 95 HB2 0.03 0.00 0.23 -0.04 1.64 1.86 3i22M1 LEU 95 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 3i22M1 LEU 95 HG 0.02 -0.03 -0.02 -0.04 1.64 1.58 3i22M1 LEU 95 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 3i22M1 LEU 95 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 3i22M1 ILE 96 H 0.02 0.36 0.46 -0.55 8.25 8.54 3i22M1 ILE 96 HA 0.01 0.10 0.95 -0.75 4.18 4.49 3i22M1 ILE 96 HB 0.01 -0.04 0.03 -0.04 1.89 1.84 3i22M1 ILE 96 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 3i22M1 ILE 96 HG13 0.02 -0.00 -0.82 -0.04 1.21 0.36 3i22M1 ILE 96 HG23 0.00 0.04 -0.05 -0.04 0.93 0.87 3i22M1 ILE 96 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 3i22M1 GLN 97 H 0.01 0.13 0.19 -0.55 8.47 8.26 3i22M1 GLN 97 HA 0.02 0.22 0.94 -0.75 4.36 4.77 3i22M1 GLN 97 HB2 0.01 -0.08 -0.07 -0.04 2.15 1.97 3i22M1 GLN 97 HB3 0.01 -0.01 -0.17 -0.04 2.02 1.81 3i22M1 GLN 97 HG2 0.01 -0.15 -0.14 -0.04 2.40 2.08 3i22M1 GLN 97 HG3 0.01 0.18 -0.54 -0.04 2.39 2.01 3i22M1 GLN 97 HE21 0.02 0.20 -0.07 -0.04 6.97 7.08 3i22M1 GLN 97 HE22 0.01 -0.11 -0.16 -0.04 7.69 7.39 3i22M1 PRO 98 HA 0.02 -0.06 0.45 -0.51 4.44 4.34 3i22M1 PRO 98 HB2 0.02 0.01 0.18 -0.04 2.28 2.44 3i22M1 PRO 98 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 3i22M1 PRO 98 HG2 0.02 0.08 0.06 -0.04 2.03 2.14 3i22M1 PRO 98 HG3 0.02 -0.07 -0.06 -0.04 2.03 1.88 3i22M1 PRO 98 HD2 0.01 -0.03 0.15 -0.04 3.68 3.77 3i22M1 PRO 98 HD3 0.02 0.21 -0.03 -0.04 3.65 3.81 3i22M1 GLY 99 H 0.02 -0.16 0.26 -0.55 8.43 8.01 3i22M1 GLY 99 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 3i22M1 GLY 99 HA3 0.02 0.16 0.85 -0.51 4.01 4.53 3i22M1 LYS 100 H 0.02 0.44 -0.01 -0.55 8.42 8.31 3i22M1 LYS 100 HA 0.02 -0.03 0.42 -0.75 4.32 3.98 3i22M1 LYS 100 HB2 0.01 0.04 0.20 -0.04 1.87 2.08 3i22M1 LYS 100 HB3 0.00 0.12 -0.06 -0.04 1.79 1.82 3i22M1 LYS 100 HG2 0.01 -0.10 0.17 -0.04 1.46 1.50 3i22M1 LYS 100 HG3 0.01 0.06 0.12 -0.04 1.46 1.61 3i22M1 LYS 100 HD2 0.01 0.18 0.04 -0.04 1.69 1.89 3i22M1 LYS 100 HD3 0.01 -0.15 0.19 -0.04 1.68 1.69 3i22M1 LYS 100 HE2 0.01 -0.12 0.14 -0.04 2.99 2.98 3i22M1 LYS 100 HE3 0.01 0.16 0.05 -0.04 2.99 3.17 3i22M1 VAL 101 H 0.03 0.52 0.41 -0.55 8.24 8.66 3i22M1 VAL 101 HA 0.04 0.12 0.73 -0.75 4.13 4.27 3i22M1 VAL 101 HB 0.06 0.11 0.08 -0.04 2.12 2.32 3i22M1 VAL 101 HG13 0.06 0.05 0.05 -0.04 0.97 1.09 3i22M1 VAL 101 HG23 0.10 -0.09 -0.12 -0.04 0.95 0.81 3i22M1 LEU 102 H 0.03 0.69 0.37 -0.55 8.37 8.90 3i22M1 LEU 102 HA -0.16 0.00 0.64 -0.75 4.35 4.08 3i22M1 LEU 102 HB2 0.11 -0.02 0.18 -0.04 1.64 1.87 3i22M1 LEU 102 HB3 -0.35 -0.02 -0.00 -0.04 1.64 1.23 3i22M1 LEU 102 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 3i22M1 LEU 102 HD13 -0.04 -0.04 -0.28 -0.04 0.93 0.53 3i22M1 LEU 102 HD23 0.04 0.03 -0.14 -0.04 0.89 0.78 3i22M1 TYR 103 H 0.11 0.08 0.24 -0.55 8.29 8.16 3i22M1 TYR 103 HA 0.05 0.39 1.05 -0.75 4.56 5.31 3i22M1 TYR 103 HB2 -0.41 -0.06 0.02 -0.04 3.06 2.57 3i22M1 TYR 103 HB3 -0.01 0.01 0.22 -0.04 2.98 3.16 3i22M1 TYR 103 HD2 -0.11 -0.02 -0.01 -0.04 7.15 6.97 3i22M1 TYR 103 HE2 -0.05 0.02 -0.09 -0.04 6.85 6.69 3i22M1 GLU 104 H 0.35 0.32 0.33 -0.55 8.60 9.05 3i22M1 GLU 104 HA 0.48 0.18 0.80 -0.75 4.29 4.99 3i22M1 GLU 104 HB2 0.49 -0.13 -0.11 -0.04 2.09 2.30 3i22M1 GLU 104 HB3 0.49 0.01 0.05 -0.04 1.99 2.51 3i22M1 GLU 104 HG2 0.30 0.13 0.01 -0.04 2.34 2.74 3i22M1 GLU 104 HG3 0.27 0.23 -0.17 -0.04 2.34 2.63 3i22M1 MET 105 H 0.30 0.78 0.40 -0.55 8.47 9.41 3i22M1 MET 105 HA 0.02 0.48 0.97 -0.75 4.52 5.25 3i22M1 MET 105 HB2 -0.06 0.01 -0.10 -0.04 2.15 1.96 3i22M1 MET 105 HB3 0.08 -0.05 -0.03 -0.04 2.03 1.99 3i22M1 MET 105 HG2 -0.15 -0.01 -0.01 -0.04 2.63 2.43 3i22M1 MET 105 HG3 -0.05 -0.18 0.15 -0.04 2.56 2.44 3i22M1 MET 105 HE3 0.16 0.03 -0.06 -0.04 2.10 2.19 3i22M1 ASP 106 H -0.01 0.03 0.25 -0.55 8.40 8.13 3i22M1 ASP 106 HA 0.17 0.03 0.60 -0.75 4.63 4.68 3i22M1 ASP 106 HB2 -0.03 0.13 -0.29 -0.04 2.71 2.48 3i22M1 ASP 106 HB3 -0.08 -0.07 0.03 -0.04 2.70 2.54 3i22M1 GLY 107 H -0.04 -0.06 0.29 -0.55 8.43 8.07 3i22M1 GLY 107 HA2 0.01 0.18 0.41 -0.51 4.01 4.11 3i22M1 GLY 107 HA3 -0.02 -0.05 0.50 -0.51 4.01 3.93 3i22M1 VAL 108 H 0.03 0.23 -0.66 -0.55 8.24 7.30 3i22M1 VAL 108 HA -0.01 0.09 0.39 -0.75 4.13 3.84 3i22M1 VAL 108 HB -0.04 0.28 0.16 -0.04 2.12 2.47 3i22M1 VAL 108 HG13 -0.09 -0.05 -0.30 -0.04 0.97 0.48 3i22M1 VAL 108 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 3i22M1 PRO 109 HA 0.08 0.10 0.32 -0.51 4.44 4.43 3i22M1 PRO 109 HB2 -0.02 0.02 -0.09 -0.04 2.28 2.15 3i22M1 PRO 109 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 3i22M1 PRO 109 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 3i22M1 PRO 109 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 3i22M1 PRO 109 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 3i22M1 PRO 109 HD3 0.01 0.18 0.14 -0.04 3.65 3.94 3i22M1 GLU 110 H -0.04 0.18 0.11 -0.55 8.60 8.31 3i22M1 GLU 110 HA -0.52 -0.05 0.42 -0.75 4.29 3.40 3i22M1 GLU 110 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 3i22M1 GLU 110 HB3 -0.04 0.06 0.11 -0.04 1.99 2.08 3i22M1 GLU 110 HG2 0.21 -0.05 0.18 -0.04 2.34 2.63 3i22M1 GLU 110 HG3 0.07 0.03 0.17 -0.04 2.34 2.57 3i22M1 GLU 111 H -0.25 -0.04 0.33 -0.55 8.60 8.10 3i22M1 GLU 111 HA -0.15 0.13 0.39 -0.75 4.29 3.90 3i22M1 GLU 111 HB2 -0.08 0.19 0.15 -0.04 2.09 2.31 3i22M1 GLU 111 HB3 -0.09 -0.05 -0.11 -0.04 1.99 1.70 3i22M1 GLU 111 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.25 3i22M1 GLU 111 HG3 -0.08 0.00 -0.17 -0.04 2.34 2.05 3i22M1 LEU 112 H -0.13 0.29 0.09 -0.55 8.37 8.08 3i22M1 LEU 112 HA -0.11 0.14 0.55 -0.75 4.35 4.18 3i22M1 LEU 112 HB2 -0.08 0.00 0.09 -0.04 1.64 1.61 3i22M1 LEU 112 HB3 -0.10 0.03 0.00 -0.04 1.64 1.53 3i22M1 LEU 112 HG -0.06 0.05 0.00 -0.04 1.64 1.60 3i22M1 LEU 112 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.78 3i22M1 LEU 112 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 3i22M1 ALA 113 H -0.26 -0.35 -0.28 -0.55 8.40 6.97 3i22M1 ALA 113 HA -0.31 0.25 0.70 -0.75 4.34 4.24 3i22M1 ALA 113 HB3 -0.47 0.04 -0.03 -0.04 1.41 0.91 3i22M1 ARG 114 H -0.43 -0.01 -0.00 -0.55 8.46 7.46 3i22M1 ARG 114 HA -1.10 0.13 0.36 -0.75 4.34 2.98 3i22M1 ARG 114 HB2 -1.09 -0.02 0.05 -0.04 1.90 0.80 3i22M1 ARG 114 HB3 -0.47 0.04 0.00 -0.04 1.80 1.33 3i22M1 ARG 114 HG2 -0.47 0.04 -0.21 -0.04 1.67 1.00 3i22M1 ARG 114 HG3 -1.34 0.00 0.02 -0.04 1.67 0.31 3i22M1 ARG 114 HD2 -0.27 0.01 -0.06 -0.04 3.22 2.87 3i22M1 ARG 114 HD3 -0.22 0.03 -0.04 -0.04 3.22 2.94 3i22M1 GLU 115 H -0.26 0.35 -0.34 -0.55 8.60 7.81 3i22M1 GLU 115 HA -0.13 0.09 0.39 -0.75 4.29 3.88 3i22M1 GLU 115 HB2 -0.14 0.31 0.16 -0.04 2.09 2.38 3i22M1 GLU 115 HB3 -0.10 0.02 -0.04 -0.04 1.99 1.82 3i22M1 GLU 115 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.23 3i22M1 GLU 115 HG3 -0.08 -0.01 -0.01 -0.04 2.34 2.21 3i22M1 ALA 116 H -0.18 0.20 -0.65 -0.55 8.40 7.22 3i22M1 ALA 116 HA -0.02 0.08 0.58 -0.75 4.34 4.22 3i22M1 ALA 116 HB3 -0.07 0.10 0.13 -0.04 1.41 1.52 3i22M1 PHE 117 H -0.01 0.33 -0.41 -0.55 8.34 7.69 3i22M1 PHE 117 HA -0.05 0.13 0.69 -0.75 4.62 4.65 3i22M1 PHE 117 HB2 0.02 0.10 0.07 -0.04 3.15 3.30 3i22M1 PHE 117 HB3 0.08 -0.03 0.14 -0.04 3.06 3.21 3i22M1 PHE 117 HD2 0.20 0.04 -0.32 -0.04 7.28 7.16 3i22M1 PHE 117 HE2 0.12 -0.04 -0.43 -0.04 7.38 6.98 3i22M1 PHE 117 HZ 0.17 -0.08 -0.39 -0.04 7.32 6.98 3i22M1 LYS 118 H 0.04 0.23 -0.72 -0.55 8.42 7.42 3i22M1 LYS 118 HA 0.02 0.16 0.87 -0.75 4.32 4.61 3i22M1 LYS 118 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 3i22M1 LYS 118 HB3 -0.03 0.12 0.04 -0.04 1.79 1.89 3i22M1 LYS 118 HG2 -0.02 0.00 0.07 -0.04 1.46 1.47 3i22M1 LYS 118 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 3i22M1 LYS 118 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 3i22M1 LYS 118 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.71 3i22M1 LYS 118 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 3i22M1 LYS 118 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 3i22M1 LEU 119 H 0.01 0.20 -0.05 -0.55 8.37 7.98 3i22M1 LEU 119 HA -0.01 0.16 0.75 -0.75 4.35 4.49 3i22M1 LEU 119 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.67 3i22M1 LEU 119 HB3 -0.01 0.17 0.08 -0.04 1.64 1.83 3i22M1 LEU 119 HG -0.02 -0.01 0.08 -0.04 1.64 1.65 3i22M1 LEU 119 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3i22M1 LEU 119 HD23 -0.02 0.03 0.13 -0.04 0.89 0.98 3i22M1 ALA 120 H -0.01 -0.15 -0.58 -0.55 8.40 7.12 3i22M1 ALA 120 HA -0.07 0.19 0.73 -0.75 4.34 4.43 3i22M1 ALA 120 HB3 -0.16 0.10 0.00 -0.04 1.41 1.31 3i22M1 ALA 121 H -0.02 0.07 -0.28 -0.55 8.40 7.63 3i22M1 ALA 121 HA -0.03 0.09 0.45 -0.75 4.34 4.09 3i22M1 ALA 121 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 3i22M1 ALA 122 H -0.01 0.11 -0.43 -0.55 8.40 7.53 3i22M1 ALA 122 HA 0.00 0.11 0.32 -0.75 4.34 4.01 3i22M1 ALA 122 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 3i22M1 LYS 123 H -0.02 0.34 -0.92 -0.55 8.42 7.26 3i22M1 LYS 123 HA -0.01 0.15 0.81 -0.75 4.32 4.51 3i22M1 LYS 123 HB2 -0.02 0.08 -0.04 -0.04 1.87 1.85 3i22M1 LYS 123 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 3i22M1 LYS 123 HG2 -0.03 -0.07 -0.28 -0.04 1.46 1.03 3i22M1 LYS 123 HG3 -0.03 0.02 -0.18 -0.04 1.46 1.22 3i22M1 LYS 123 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.48 3i22M1 LYS 123 HD3 -0.01 0.07 -0.28 -0.04 1.68 1.42 3i22M1 LYS 123 HE2 -0.02 0.11 -0.13 -0.04 2.99 2.91 3i22M1 LYS 123 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3i22M1 LEU 124 H 0.00 0.44 -0.03 -0.55 8.37 8.24 3i22M1 LEU 124 HA 0.03 0.08 0.58 -0.75 4.35 4.28 3i22M1 LEU 124 HB2 0.02 0.11 0.07 -0.04 1.64 1.81 3i22M1 LEU 124 HB3 0.04 -0.03 0.07 -0.04 1.64 1.67 3i22M1 LEU 124 HG 0.01 0.03 0.03 -0.04 1.64 1.66 3i22M1 LEU 124 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 3i22M1 LEU 124 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 3i22M1 PRO 125 HA 0.01 0.19 0.71 -0.51 4.44 4.84 3i22M1 PRO 125 HB2 0.02 -0.01 0.18 -0.04 2.28 2.43 3i22M1 PRO 125 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3i22M1 PRO 125 HG2 0.02 0.03 -0.14 -0.04 2.03 1.91 3i22M1 PRO 125 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 3i22M1 PRO 125 HD2 0.03 0.12 0.07 -0.04 3.68 3.85 3i22M1 PRO 125 HD3 0.03 0.09 0.17 -0.04 3.65 3.89 3i22M1 ILE 126 H 0.02 0.20 -0.35 -0.55 8.25 7.58 3i22M1 ILE 126 HA 0.02 0.01 0.43 -0.75 4.18 3.88 3i22M1 ILE 126 HB 0.02 0.15 -0.25 -0.04 1.89 1.78 3i22M1 ILE 126 HG12 0.02 0.01 -0.49 -0.04 1.49 0.99 3i22M1 ILE 126 HG13 0.02 -0.18 -0.68 -0.04 1.21 0.33 3i22M1 ILE 126 HG23 0.02 0.12 0.08 -0.04 0.93 1.11 3i22M1 ILE 126 HD13 0.03 0.00 -0.21 -0.04 0.88 0.67 3i22M1 LYS 127 H 0.02 0.03 0.07 -0.55 8.42 7.99 3i22M1 LYS 127 HA 0.03 -0.03 0.42 -0.75 4.32 3.98 3i22M1 LYS 127 HB2 0.03 0.02 -0.02 -0.04 1.87 1.86 3i22M1 LYS 127 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 3i22M1 LYS 127 HG2 0.02 -0.09 0.18 -0.04 1.46 1.53 3i22M1 LYS 127 HG3 0.03 0.16 0.11 -0.04 1.46 1.72 3i22M1 LYS 127 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3i22M1 LYS 127 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 3i22M1 LYS 127 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 3i22M1 LYS 127 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 3i22M1 THR 128 H 0.04 0.08 0.27 -0.55 8.28 8.13 3i22M1 THR 128 HA 0.05 0.50 0.97 -0.75 4.39 5.16 3i22M1 THR 128 HB 0.07 0.15 0.13 -0.04 4.32 4.62 3i22M1 THR 128 HG23 0.05 0.11 -0.02 -0.04 1.22 1.32 3i22M1 THR 129 H 0.09 0.20 0.02 -0.55 8.28 8.04 3i22M1 THR 129 HA 0.13 0.23 1.00 -0.75 4.39 4.99 3i22M1 THR 129 HB 0.08 0.02 -0.09 -0.04 4.32 4.28 3i22M1 THR 129 HG23 0.08 0.01 -0.26 -0.04 1.22 1.01 3i22M1 PHE 130 H 0.27 0.11 0.17 -0.55 8.34 8.35 3i22M1 PHE 130 HA 0.19 0.16 0.67 -0.75 4.62 4.89 3i22M1 PHE 130 HB2 0.10 0.04 0.12 -0.04 3.15 3.37 3i22M1 PHE 130 HB3 0.09 -0.04 0.11 -0.04 3.06 3.18 3i22M1 PHE 130 HD2 0.20 0.01 0.01 -0.04 7.28 7.45 3i22M1 PHE 130 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.14 3i22M1 PHE 130 HZ -0.31 -0.12 -0.10 -0.04 7.32 6.75 3i22M1 VAL 131 H -0.38 0.56 0.33 -0.55 8.24 8.20 3i22M1 VAL 131 HA -0.11 0.15 1.02 -0.75 4.13 4.44 3i22M1 VAL 131 HB -0.04 -0.06 -0.15 -0.04 2.12 1.84 3i22M1 VAL 131 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.78 3i22M1 VAL 131 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 3i22M1 THR 132 H -0.10 0.07 0.06 -0.55 8.28 7.76 3i22M1 THR 132 HA -0.22 0.18 0.76 -0.75 4.39 4.36 3i22M1 THR 132 HB -0.12 -0.06 0.27 -0.04 4.32 4.37 3i22M1 THR 132 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 3i22M1 LYS 133 H -0.14 -0.12 0.20 -0.55 8.42 7.81 3i22M1 LYS 133 HA -0.14 0.26 0.98 -0.75 4.32 4.66 3i22M1 LYS 133 HB2 -0.32 0.20 0.06 -0.04 1.87 1.77 3i22M1 LYS 133 HB3 -0.19 -0.19 0.12 -0.04 1.79 1.48 3i22M1 LYS 133 HG2 -0.08 0.17 -0.41 -0.04 1.46 1.10 3i22M1 LYS 133 HG3 -0.09 0.09 0.02 -0.04 1.46 1.44 3i22M1 LYS 133 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 3i22M1 LYS 133 HD3 -0.13 -0.04 -0.00 -0.04 1.68 1.47 3i22M1 LYS 133 HE2 -0.06 -0.01 -0.14 -0.04 2.99 2.74 3i22M1 LYS 133 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 3i22M1 THR 134 H -0.08 -0.08 0.15 -0.55 8.28 7.73 3i22M1 THR 134 HA -0.04 -0.11 0.42 -0.75 4.39 3.91 3i22M1 THR 134 HB -0.04 0.40 0.03 -0.04 4.32 4.67 3i22M1 THR 134 HG23 -0.03 0.01 -0.27 -0.04 1.22 0.90 3i22M1 VAL 135 H -0.03 -0.01 0.09 -0.55 8.24 7.75 3i22M1 VAL 135 HA -0.03 0.09 0.39 -0.75 4.13 3.83 3i22M1 VAL 135 HB -0.02 -0.04 0.21 -0.04 2.12 2.23 3i22M1 VAL 135 HG13 -0.02 0.01 0.03 -0.04 0.97 0.96 3i22M1 VAL 135 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.98 3i22M1 MET 136 H -0.02 -0.01 0.03 -0.55 8.47 7.92 3i22M1 MET 136 HA -0.03 0.31 0.66 -0.75 4.52 4.71 3i22M1 MET 136 HB2 -0.02 0.05 0.03 -0.04 2.15 2.17 3i22M1 MET 136 HB3 -0.02 -0.04 0.09 -0.04 2.03 2.02 3i22M1 MET 136 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 3i22M1 MET 136 HG3 -0.02 0.05 0.04 -0.04 2.56 2.58 3i22M1 MET 136 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05