============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 16 1.000 -87.097 154.008 46.064 -99.200 -91.000 PHE 24 1.000 -85.512 147.490 57.300 -99.200 -91.000 TYR 42 0.840 -93.028 151.624 49.863 -99.200 -91.000 PHE 60 1.000 -83.935 152.436 56.642 -99.200 -91.000 TYR 83 0.840 -56.157 133.979 73.491 -99.200 -91.000 TRP 101 1.040 -77.426 143.861 65.686 -99.200 -91.000 TRP6 101 1.020 -75.884 145.378 64.752 -99.200 -91.000 HIS 140 0.900 -66.394 151.653 66.904 -99.200 -91.000 PHE 149 1.000 -58.215 139.271 72.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i21G1 ARG 2 HA -0.00 0.01 0.19 -0.75 4.34 3.79 3i21G1 ARG 2 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 3i21G1 ARG 2 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 3i21G1 ARG 2 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.51 3i21G1 ARG 2 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.52 3i21G1 ARG 2 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3i21G1 ARG 2 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3i21G1 ARG 3 H -0.00 0.13 0.05 -0.55 8.46 8.08 3i21G1 ARG 3 HA -0.00 0.17 0.53 -0.75 4.34 4.29 3i21G1 ARG 3 HB2 -0.00 -0.00 0.20 -0.04 1.90 2.06 3i21G1 ARG 3 HB3 -0.00 0.01 0.07 -0.04 1.80 1.83 3i21G1 ARG 3 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.67 3i21G1 ARG 3 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 3i21G1 ARG 3 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 3i21G1 ARG 3 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 3i21G1 ARG 4 H -0.00 0.27 -0.63 -0.55 8.46 7.54 3i21G1 ARG 4 HA -0.00 0.18 0.93 -0.75 4.34 4.70 3i21G1 ARG 4 HB2 -0.00 0.02 -0.11 -0.04 1.90 1.77 3i21G1 ARG 4 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 3i21G1 ARG 4 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 3i21G1 ARG 4 HG3 -0.00 -0.07 -0.13 -0.04 1.67 1.43 3i21G1 ARG 4 HD2 -0.00 0.05 -0.21 -0.04 3.22 3.03 3i21G1 ARG 4 HD3 -0.00 0.00 -0.09 -0.04 3.22 3.09 3i21G1 VAL 5 H 0.00 0.19 -0.06 -0.55 8.24 7.81 3i21G1 VAL 5 HA 0.00 0.12 0.52 -0.75 4.13 4.01 3i21G1 VAL 5 HB 0.00 0.04 0.06 -0.04 2.12 2.18 3i21G1 VAL 5 HG13 0.00 0.01 -0.01 -0.04 0.97 0.92 3i21G1 VAL 5 HG23 0.00 -0.01 0.08 -0.04 0.95 0.99 3i21G1 ILE 6 H 0.00 0.33 0.19 -0.55 8.25 8.22 3i21G1 ILE 6 HA 0.00 0.03 0.40 -0.75 4.18 3.86 3i21G1 ILE 6 HB -0.00 -0.06 -0.00 -0.04 1.89 1.78 3i21G1 ILE 6 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 3i21G1 ILE 6 HG13 -0.00 0.07 -0.85 -0.04 1.21 0.40 3i21G1 ILE 6 HG23 -0.00 0.05 0.00 -0.04 0.93 0.94 3i21G1 ILE 6 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 3i21G1 GLY 7 H 0.00 0.08 0.14 -0.55 8.43 8.11 3i21G1 GLY 7 HA2 0.00 0.12 0.64 -0.51 4.01 4.26 3i21G1 GLY 7 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 3i21G1 GLN 8 H 0.00 0.28 0.19 -0.55 8.47 8.39 3i21G1 GLN 8 HA -0.00 0.02 0.31 -0.75 4.36 3.94 3i21G1 GLN 8 HB2 0.00 0.02 -0.49 -0.04 2.15 1.64 3i21G1 GLN 8 HB3 0.00 0.08 -0.12 -0.04 2.02 1.94 3i21G1 GLN 8 HG2 -0.00 0.10 0.18 -0.04 2.40 2.64 3i21G1 GLN 8 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 3i21G1 GLN 8 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 3i21G1 GLN 8 HE22 -0.00 0.09 0.04 -0.04 7.69 7.77 3i21G1 ARG 9 H -0.00 0.07 0.06 -0.55 8.46 8.04 3i21G1 ARG 9 HA -0.00 0.13 0.47 -0.75 4.34 4.18 3i21G1 ARG 9 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 3i21G1 ARG 9 HB3 -0.00 0.05 0.11 -0.04 1.80 1.92 3i21G1 ARG 9 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.67 3i21G1 ARG 9 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.57 3i21G1 ARG 9 HD2 -0.01 0.05 0.02 -0.04 3.22 3.24 3i21G1 ARG 9 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3i21G1 LYS 10 H 0.00 0.06 0.00 -0.55 8.42 7.93 3i21G1 LYS 10 HA 0.00 0.02 0.24 -0.75 4.32 3.84 3i21G1 LYS 10 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 3i21G1 LYS 10 HB3 0.00 0.13 0.30 -0.04 1.79 2.18 3i21G1 LYS 10 HG2 0.00 0.01 -0.07 -0.04 1.46 1.36 3i21G1 LYS 10 HG3 0.00 -0.05 -0.83 -0.04 1.46 0.54 3i21G1 LYS 10 HD2 0.00 0.02 0.08 -0.04 1.69 1.75 3i21G1 LYS 10 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 3i21G1 LYS 10 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 3i21G1 LYS 10 HE3 0.00 -0.04 -0.14 -0.04 2.99 2.77 3i21G1 ILE 11 H 0.00 0.05 0.09 -0.55 8.25 7.84 3i21G1 ILE 11 HA 0.00 0.11 0.60 -0.75 4.18 4.14 3i21G1 ILE 11 HB 0.00 0.01 0.14 -0.04 1.89 2.00 3i21G1 ILE 11 HG12 0.01 -0.11 -0.12 -0.04 1.49 1.23 3i21G1 ILE 11 HG13 0.01 0.21 -0.83 -0.04 1.21 0.56 3i21G1 ILE 11 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 3i21G1 ILE 11 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 3i21G1 LEU 12 H 0.01 0.06 0.15 -0.55 8.37 8.05 3i21G1 LEU 12 HA 0.02 0.15 0.50 -0.75 4.35 4.26 3i21G1 LEU 12 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 3i21G1 LEU 12 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 3i21G1 LEU 12 HG 0.02 -0.04 0.01 -0.04 1.64 1.59 3i21G1 LEU 12 HD13 0.01 -0.03 0.08 -0.04 0.93 0.96 3i21G1 LEU 12 HD23 0.03 0.09 -0.23 -0.04 0.89 0.74 3i21G1 PRO 13 HA 0.05 0.03 0.33 -0.51 4.44 4.33 3i21G1 PRO 13 HB2 0.05 0.05 -0.08 -0.04 2.28 2.26 3i21G1 PRO 13 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 3i21G1 PRO 13 HG2 0.03 0.09 -0.10 -0.04 2.03 2.01 3i21G1 PRO 13 HG3 0.02 0.04 0.00 -0.04 2.03 2.06 3i21G1 PRO 13 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 3i21G1 PRO 13 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 3i21G1 ASP 14 H 0.09 0.29 0.00 -0.55 8.40 8.23 3i21G1 ASP 14 HA 0.09 0.12 0.48 -0.75 4.63 4.56 3i21G1 ASP 14 HB2 0.14 0.08 0.16 -0.04 2.71 3.04 3i21G1 ASP 14 HB3 0.21 -0.32 0.15 -0.04 2.70 2.70 3i21G1 PRO 15 HA 0.06 0.14 0.31 -0.51 4.44 4.44 3i21G1 PRO 15 HB2 0.11 -0.01 0.11 -0.04 2.28 2.45 3i21G1 PRO 15 HB3 0.07 0.09 0.10 -0.04 2.02 2.25 3i21G1 PRO 15 HG2 0.21 -0.16 0.10 -0.04 2.03 2.14 3i21G1 PRO 15 HG3 0.11 0.09 0.08 -0.04 2.03 2.27 3i21G1 PRO 15 HD2 0.09 -0.02 0.21 -0.04 3.68 3.92 3i21G1 PRO 15 HD3 0.07 0.26 0.17 -0.04 3.65 4.10 3i21G1 LYS 16 H 0.17 -0.01 -0.00 -0.55 8.42 8.03 3i21G1 LYS 16 HA 0.04 0.22 0.54 -0.75 4.32 4.37 3i21G1 LYS 16 HB2 0.08 -0.12 0.14 -0.04 1.87 1.93 3i21G1 LYS 16 HB3 0.01 0.05 -0.04 -0.04 1.79 1.78 3i21G1 LYS 16 HG2 0.04 0.01 -0.06 -0.04 1.46 1.40 3i21G1 LYS 16 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 3i21G1 LYS 16 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3i21G1 LYS 16 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 3i21G1 LYS 16 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3i21G1 LYS 16 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.94 3i21G1 PHE 17 H 0.31 -0.05 -0.02 -0.55 8.34 8.03 3i21G1 PHE 17 HA 0.01 0.11 0.27 -0.75 4.62 4.26 3i21G1 PHE 17 HB2 0.14 0.02 0.11 -0.04 3.15 3.38 3i21G1 PHE 17 HB3 0.16 -0.25 0.14 -0.04 3.06 3.07 3i21G1 PHE 17 HD2 0.03 -0.16 -0.06 -0.04 7.28 7.05 3i21G1 PHE 17 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 3i21G1 PHE 17 HZ 0.01 0.06 -0.07 -0.04 7.32 7.28 3i21G1 GLY 18 H 0.41 -0.30 0.00 -0.55 8.43 7.99 3i21G1 GLY 18 HA2 0.06 0.22 0.14 -0.51 4.01 3.92 3i21G1 GLY 18 HA3 -0.09 0.24 0.77 -0.51 4.01 4.42 3i21G1 SER 19 H 0.44 -0.15 0.13 -0.55 8.46 8.33 3i21G1 SER 19 HA 0.23 0.18 0.61 -0.75 4.49 4.76 3i21G1 SER 19 HB2 0.09 0.12 0.10 -0.04 3.95 4.22 3i21G1 SER 19 HB3 0.11 -0.01 0.12 -0.04 3.93 4.11 3i21G1 GLU 20 H 0.09 0.23 0.25 -0.55 8.60 8.63 3i21G1 GLU 20 HA 0.06 0.19 0.67 -0.75 4.29 4.45 3i21G1 GLU 20 HB2 0.05 -0.04 0.13 -0.04 2.09 2.19 3i21G1 GLU 20 HB3 0.04 0.08 0.02 -0.04 1.99 2.08 3i21G1 GLU 20 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 3i21G1 GLU 20 HG3 0.03 0.05 0.04 -0.04 2.34 2.43 3i21G1 LEU 21 H 0.06 0.06 0.08 -0.55 8.37 8.03 3i21G1 LEU 21 HA 0.03 0.22 0.49 -0.75 4.35 4.34 3i21G1 LEU 21 HB2 0.04 -0.09 0.15 -0.04 1.64 1.70 3i21G1 LEU 21 HB3 0.00 0.07 -0.05 -0.04 1.64 1.63 3i21G1 LEU 21 HG 0.01 0.08 0.01 -0.04 1.64 1.69 3i21G1 LEU 21 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3i21G1 LEU 21 HD23 -0.00 0.03 0.00 -0.04 0.89 0.88 3i21G1 LEU 22 H 0.06 0.11 -0.01 -0.55 8.37 7.98 3i21G1 LEU 22 HA 0.20 0.10 0.47 -0.75 4.35 4.37 3i21G1 LEU 22 HB2 0.01 0.06 0.09 -0.04 1.64 1.75 3i21G1 LEU 22 HB3 0.02 -0.08 0.04 -0.04 1.64 1.59 3i21G1 LEU 22 HG 0.05 0.02 -0.01 -0.04 1.64 1.66 3i21G1 LEU 22 HD13 -0.22 -0.00 0.00 -0.04 0.93 0.68 3i21G1 LEU 22 HD23 -0.00 0.01 -0.32 -0.04 0.89 0.54 3i21G1 ALA 23 H 0.07 -0.02 -1.12 -0.55 8.40 6.79 3i21G1 ALA 23 HA 0.05 0.04 0.24 -0.75 4.34 3.92 3i21G1 ALA 23 HB3 0.05 0.29 0.03 -0.04 1.41 1.74 3i21G1 LYS 24 H 0.06 0.32 -0.25 -0.55 8.42 8.00 3i21G1 LYS 24 HA 0.00 0.17 0.85 -0.75 4.32 4.59 3i21G1 LYS 24 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 3i21G1 LYS 24 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 3i21G1 LYS 24 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 3i21G1 LYS 24 HG3 -0.02 -0.00 0.06 -0.04 1.46 1.46 3i21G1 LYS 24 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 3i21G1 LYS 24 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 3i21G1 LYS 24 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3i21G1 LYS 24 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3i21G1 PHE 25 H 0.16 0.38 -0.07 -0.55 8.34 8.26 3i21G1 PHE 25 HA -0.08 0.11 0.53 -0.75 4.62 4.43 3i21G1 PHE 25 HB2 -0.09 0.03 -0.02 -0.04 3.15 3.02 3i21G1 PHE 25 HB3 -0.02 -0.14 0.16 -0.04 3.06 3.02 3i21G1 PHE 25 HD2 -0.11 0.02 -0.13 -0.04 7.28 7.02 3i21G1 PHE 25 HE2 -0.08 0.00 -0.05 -0.04 7.38 7.21 3i21G1 PHE 25 HZ 0.02 0.03 -0.06 -0.04 7.32 7.27 3i21G1 VAL 26 H 0.06 0.42 -0.30 -0.55 8.24 7.87 3i21G1 VAL 26 HA -0.16 0.08 0.60 -0.75 4.13 3.90 3i21G1 VAL 26 HB -0.03 -0.11 -0.07 -0.04 2.12 1.86 3i21G1 VAL 26 HG13 0.05 0.05 -0.02 -0.04 0.97 1.00 3i21G1 VAL 26 HG23 0.01 0.05 -0.11 -0.04 0.95 0.85 3i21G1 ASN 27 H -0.06 0.14 -0.46 -0.55 8.53 7.60 3i21G1 ASN 27 HA -0.07 0.01 0.43 -0.75 4.76 4.37 3i21G1 ASN 27 HB2 -0.05 0.17 0.05 -0.04 2.88 3.01 3i21G1 ASN 27 HB3 -0.05 -0.00 -0.04 -0.04 2.79 2.66 3i21G1 ASN 27 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 3i21G1 ASN 27 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 3i21G1 ILE 28 H -0.18 0.19 -0.31 -0.55 8.25 7.40 3i21G1 ILE 28 HA -0.13 0.05 0.35 -0.75 4.18 3.69 3i21G1 ILE 28 HB -0.40 0.02 -0.00 -0.04 1.89 1.47 3i21G1 ILE 28 HG12 -0.12 0.47 0.29 -0.04 1.49 2.09 3i21G1 ILE 28 HG13 -0.10 -0.10 -0.04 -0.04 1.21 0.93 3i21G1 ILE 28 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.56 3i21G1 ILE 28 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.65 3i21G1 LEU 29 H -0.41 0.19 -0.41 -0.55 8.37 7.19 3i21G1 LEU 29 HA -0.21 0.05 0.51 -0.75 4.35 3.94 3i21G1 LEU 29 HB2 -0.48 0.03 0.15 -0.04 1.64 1.30 3i21G1 LEU 29 HB3 -0.22 -0.11 0.23 -0.04 1.64 1.51 3i21G1 LEU 29 HG -0.10 0.11 0.01 -0.04 1.64 1.61 3i21G1 LEU 29 HD13 -0.12 -0.00 0.02 -0.04 0.93 0.79 3i21G1 LEU 29 HD23 -0.07 -0.06 0.10 -0.04 0.89 0.82 3i21G1 MET 30 H -0.12 -0.02 0.07 -0.55 8.47 7.86 3i21G1 MET 30 HA -0.06 -0.13 0.29 -0.75 4.52 3.87 3i21G1 MET 30 HB2 -0.08 0.32 -0.44 -0.04 2.15 1.91 3i21G1 MET 30 HB3 -0.05 -0.21 0.05 -0.04 2.03 1.78 3i21G1 MET 30 HG2 -0.04 -0.14 -0.14 -0.04 2.63 2.27 3i21G1 MET 30 HG3 -0.06 0.29 -0.04 -0.04 2.56 2.71 3i21G1 MET 30 HE3 -0.03 -0.03 -0.09 -0.04 2.10 1.91 3i21G1 VAL 31 H -0.04 -0.06 0.04 -0.55 8.24 7.64 3i21G1 VAL 31 HA -0.03 0.06 0.37 -0.75 4.13 3.78 3i21G1 VAL 31 HB -0.04 0.54 0.60 -0.04 2.12 3.19 3i21G1 VAL 31 HG13 -0.02 -0.05 -0.36 -0.04 0.97 0.50 3i21G1 VAL 31 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 3i21G1 ASP 32 H -0.02 0.22 0.14 -0.55 8.40 8.20 3i21G1 ASP 32 HA -0.01 0.07 0.33 -0.75 4.63 4.26 3i21G1 ASP 32 HB2 -0.01 0.11 -0.04 -0.04 2.71 2.73 3i21G1 ASP 32 HB3 -0.01 0.03 0.17 -0.04 2.70 2.86 3i21G1 GLY 33 H -0.02 0.03 -0.34 -0.55 8.43 7.55 3i21G1 GLY 33 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.71 3i21G1 GLY 33 HA3 -0.01 0.08 0.31 -0.51 4.01 3.87 3i21G1 LYS 34 H -0.02 0.29 -0.37 -0.55 8.42 7.77 3i21G1 LYS 34 HA -0.01 0.26 0.92 -0.75 4.32 4.74 3i21G1 LYS 34 HB2 -0.01 0.14 0.14 -0.04 1.87 2.09 3i21G1 LYS 34 HB3 -0.01 -0.23 0.15 -0.04 1.79 1.66 3i21G1 LYS 34 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.36 3i21G1 LYS 34 HG3 -0.01 0.32 -0.28 -0.04 1.46 1.45 3i21G1 LYS 34 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3i21G1 LYS 34 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 3i21G1 LYS 34 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3i21G1 LYS 34 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3i21G1 LYS 35 H -0.01 0.31 -0.20 -0.55 8.42 7.96 3i21G1 LYS 35 HA -0.02 0.00 0.59 -0.75 4.32 4.14 3i21G1 LYS 35 HB2 -0.02 0.02 0.05 -0.04 1.87 1.89 3i21G1 LYS 35 HB3 -0.01 0.07 0.18 -0.04 1.79 1.99 3i21G1 LYS 35 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 3i21G1 LYS 35 HG3 -0.02 -0.00 -0.13 -0.04 1.46 1.27 3i21G1 LYS 35 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.66 3i21G1 LYS 35 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3i21G1 LYS 35 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3i21G1 LYS 35 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 3i21G1 SER 36 H -0.01 -0.10 0.22 -0.55 8.46 8.02 3i21G1 SER 36 HA 0.01 0.11 0.46 -0.75 4.49 4.31 3i21G1 SER 36 HB2 0.01 0.25 0.11 -0.04 3.95 4.28 3i21G1 SER 36 HB3 0.00 -0.07 -0.32 -0.04 3.93 3.50 3i21G1 THR 37 H -0.00 0.36 0.10 -0.55 8.28 8.19 3i21G1 THR 37 HA 0.00 0.12 0.57 -0.75 4.39 4.34 3i21G1 THR 37 HB -0.01 0.10 0.06 -0.04 4.32 4.43 3i21G1 THR 37 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 3i21G1 ALA 38 H -0.02 0.00 0.02 -0.55 8.40 7.86 3i21G1 ALA 38 HA -0.03 0.20 0.70 -0.75 4.34 4.45 3i21G1 ALA 38 HB3 -0.05 0.01 0.17 -0.04 1.41 1.49 3i21G1 GLU 39 H -0.01 0.04 -0.36 -0.55 8.60 7.72 3i21G1 GLU 39 HA -0.04 0.05 0.66 -0.75 4.29 4.20 3i21G1 GLU 39 HB2 0.00 0.12 0.13 -0.04 2.09 2.30 3i21G1 GLU 39 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3i21G1 GLU 39 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 3i21G1 GLU 39 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 3i21G1 SER 40 H 0.00 0.22 -0.29 -0.55 8.46 7.84 3i21G1 SER 40 HA 0.03 0.15 0.57 -0.75 4.49 4.48 3i21G1 SER 40 HB2 0.01 0.11 0.08 -0.04 3.95 4.10 3i21G1 SER 40 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 3i21G1 ILE 41 H -0.00 0.13 -0.72 -0.55 8.25 7.11 3i21G1 ILE 41 HA 0.02 0.11 0.79 -0.75 4.18 4.33 3i21G1 ILE 41 HB 0.02 0.17 -0.00 -0.04 1.89 2.03 3i21G1 ILE 41 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.29 3i21G1 ILE 41 HG13 -0.00 0.12 -0.08 -0.04 1.21 1.21 3i21G1 ILE 41 HG23 0.03 -0.04 -0.03 -0.04 0.93 0.85 3i21G1 ILE 41 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 3i21G1 VAL 42 H -0.03 0.15 -0.18 -0.55 8.24 7.63 3i21G1 VAL 42 HA -0.07 0.05 0.84 -0.75 4.13 4.19 3i21G1 VAL 42 HB -0.26 0.13 0.13 -0.04 2.12 2.08 3i21G1 VAL 42 HG13 -0.62 -0.01 0.03 -0.04 0.97 0.33 3i21G1 VAL 42 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 3i21G1 TYR 43 H -0.09 0.11 0.11 -0.55 8.29 7.86 3i21G1 TYR 43 HA -0.04 -0.01 0.28 -0.75 4.56 4.05 3i21G1 TYR 43 HB2 0.00 0.31 0.02 -0.04 3.06 3.35 3i21G1 TYR 43 HB3 -0.00 0.03 0.20 -0.04 2.98 3.16 3i21G1 TYR 43 HD2 -0.02 0.05 0.01 -0.04 7.15 7.14 3i21G1 TYR 43 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.77 3i21G1 SER 44 H 0.04 -0.21 -0.76 -0.55 8.46 6.99 3i21G1 SER 44 HA 0.04 0.19 0.63 -0.75 4.49 4.60 3i21G1 SER 44 HB2 0.05 0.11 -0.15 -0.04 3.95 3.92 3i21G1 SER 44 HB3 0.03 0.09 -0.26 -0.04 3.93 3.75 3i21G1 ALA 45 H 0.02 0.38 -0.11 -0.55 8.40 8.14 3i21G1 ALA 45 HA 0.01 0.23 0.78 -0.75 4.34 4.61 3i21G1 ALA 45 HB3 0.03 0.09 0.20 -0.04 1.41 1.68 3i21G1 LEU 46 H -0.00 -0.11 -0.19 -0.55 8.37 7.52 3i21G1 LEU 46 HA -0.07 0.28 0.77 -0.75 4.35 4.57 3i21G1 LEU 46 HB2 -0.14 0.08 0.07 -0.04 1.64 1.61 3i21G1 LEU 46 HB3 -0.04 -0.17 0.07 -0.04 1.64 1.46 3i21G1 LEU 46 HG -0.07 0.02 -0.10 -0.04 1.64 1.45 3i21G1 LEU 46 HD13 -0.21 0.00 0.08 -0.04 0.93 0.76 3i21G1 LEU 46 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.71 3i21G1 GLU 47 H 0.01 0.15 -0.60 -0.55 8.60 7.61 3i21G1 GLU 47 HA -0.01 0.09 0.56 -0.75 4.29 4.18 3i21G1 GLU 47 HB2 0.01 0.22 0.01 -0.04 2.09 2.30 3i21G1 GLU 47 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3i21G1 GLU 47 HG2 0.04 -0.23 -0.72 -0.04 2.34 1.39 3i21G1 GLU 47 HG3 0.03 0.17 -0.09 -0.04 2.34 2.41 3i21G1 THR 48 H -0.01 0.09 -0.98 -0.55 8.28 6.82 3i21G1 THR 48 HA -0.00 0.12 0.51 -0.75 4.39 4.27 3i21G1 THR 48 HB 0.00 0.02 0.16 -0.04 4.32 4.47 3i21G1 THR 48 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 3i21G1 LEU 49 H -0.02 -0.03 -0.10 -0.55 8.37 7.67 3i21G1 LEU 49 HA -0.01 0.12 0.57 -0.75 4.35 4.26 3i21G1 LEU 49 HB2 -0.02 0.27 -0.32 -0.04 1.64 1.53 3i21G1 LEU 49 HB3 -0.05 -0.05 -0.01 -0.04 1.64 1.49 3i21G1 LEU 49 HG -0.02 0.11 0.03 -0.04 1.64 1.72 3i21G1 LEU 49 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.64 3i21G1 LEU 49 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3i21G1 ALA 50 H -0.04 0.28 0.11 -0.55 8.40 8.21 3i21G1 ALA 50 HA -0.05 0.08 0.20 -0.75 4.34 3.82 3i21G1 ALA 50 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 3i21G1 GLN 51 H -0.02 -0.09 -0.26 -0.55 8.47 7.56 3i21G1 GLN 51 HA -0.01 0.17 0.64 -0.75 4.36 4.41 3i21G1 GLN 51 HB2 -0.01 0.06 0.06 -0.04 2.15 2.23 3i21G1 GLN 51 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.92 3i21G1 GLN 51 HG2 -0.01 -0.11 -0.09 -0.04 2.40 2.15 3i21G1 GLN 51 HG3 -0.01 0.09 -0.36 -0.04 2.39 2.07 3i21G1 GLN 51 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 3i21G1 GLN 51 HE22 -0.00 -0.01 -0.12 -0.04 7.69 7.51 3i21G1 ARG 52 H -0.01 -0.19 -0.48 -0.55 8.46 7.22 3i21G1 ARG 52 HA -0.00 0.12 0.39 -0.75 4.34 4.09 3i21G1 ARG 52 HB2 -0.01 0.04 0.15 -0.04 1.90 2.03 3i21G1 ARG 52 HB3 -0.00 -0.08 0.20 -0.04 1.80 1.87 3i21G1 ARG 52 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 3i21G1 ARG 52 HG3 -0.00 -0.16 -0.18 -0.04 1.67 1.29 3i21G1 ARG 52 HD2 -0.00 -0.03 -0.18 -0.04 3.22 2.96 3i21G1 ARG 52 HD3 -0.00 0.14 -0.42 -0.04 3.22 2.90 3i21G1 SER 53 H -0.00 0.08 0.12 -0.55 8.46 8.11 3i21G1 SER 53 HA -0.00 0.11 0.35 -0.75 4.49 4.19 3i21G1 SER 53 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 3i21G1 SER 53 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 3i21G1 GLY 54 H -0.01 0.08 -1.11 -0.55 8.43 6.84 3i21G1 GLY 54 HA2 -0.01 0.02 0.56 -0.51 4.01 4.07 3i21G1 GLY 54 HA3 -0.02 -0.05 0.11 -0.51 4.01 3.54 3i21G1 LYS 55 H -0.02 0.08 0.06 -0.55 8.42 7.99 3i21G1 LYS 55 HA -0.01 0.25 0.93 -0.75 4.32 4.73 3i21G1 LYS 55 HB2 -0.01 -0.08 0.22 -0.04 1.87 1.96 3i21G1 LYS 55 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.82 3i21G1 LYS 55 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 3i21G1 LYS 55 HG3 -0.00 0.15 -0.24 -0.04 1.46 1.32 3i21G1 LYS 55 HD2 -0.00 -0.11 0.03 -0.04 1.69 1.57 3i21G1 LYS 55 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.59 3i21G1 LYS 55 HE2 0.00 0.13 -0.04 -0.04 2.99 3.03 3i21G1 LYS 55 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 3i21G1 SER 56 H -0.02 0.40 -0.03 -0.55 8.46 8.27 3i21G1 SER 56 HA -0.02 0.04 0.31 -0.75 4.49 4.07 3i21G1 SER 56 HB2 -0.01 0.07 -0.10 -0.04 3.95 3.88 3i21G1 SER 56 HB3 -0.01 0.16 -0.12 -0.04 3.93 3.92 3i21G1 GLU 57 H -0.01 0.21 0.07 -0.55 8.60 8.32 3i21G1 GLU 57 HA -0.05 0.02 0.92 -0.75 4.29 4.42 3i21G1 GLU 57 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 3i21G1 GLU 57 HB3 -0.01 0.05 0.23 -0.04 1.99 2.22 3i21G1 GLU 57 HG2 -0.10 0.02 0.02 -0.04 2.34 2.24 3i21G1 GLU 57 HG3 -0.14 -0.06 0.05 -0.04 2.34 2.15 3i21G1 LEU 58 H -0.01 0.36 -0.31 -0.55 8.37 7.87 3i21G1 LEU 58 HA 0.03 0.18 0.71 -0.75 4.35 4.51 3i21G1 LEU 58 HB2 0.01 0.04 -0.00 -0.04 1.64 1.64 3i21G1 LEU 58 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 3i21G1 LEU 58 HG 0.01 -0.12 -0.06 -0.04 1.64 1.43 3i21G1 LEU 58 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.90 3i21G1 LEU 58 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3i21G1 GLU 59 H -0.02 -0.17 -0.28 -0.55 8.60 7.58 3i21G1 GLU 59 HA 0.01 0.20 0.57 -0.75 4.29 4.31 3i21G1 GLU 59 HB2 0.01 -0.17 -0.00 -0.04 2.09 1.89 3i21G1 GLU 59 HB3 0.01 0.20 -0.19 -0.04 1.99 1.97 3i21G1 GLU 59 HG2 -0.01 0.15 -0.13 -0.04 2.34 2.32 3i21G1 GLU 59 HG3 -0.03 -0.17 -0.01 -0.04 2.34 2.09 3i21G1 ALA 60 H -0.07 0.15 0.10 -0.55 8.40 8.03 3i21G1 ALA 60 HA -0.19 0.09 0.40 -0.75 4.34 3.89 3i21G1 ALA 60 HB3 -0.33 0.06 0.10 -0.04 1.41 1.20 3i21G1 PHE 61 H -0.01 0.54 -0.12 -0.55 8.34 8.19 3i21G1 PHE 61 HA -0.09 0.27 0.89 -0.75 4.62 4.93 3i21G1 PHE 61 HB2 -0.13 0.02 0.11 -0.04 3.15 3.11 3i21G1 PHE 61 HB3 -0.12 0.01 -0.14 -0.04 3.06 2.77 3i21G1 PHE 61 HD2 -0.20 -0.01 0.01 -0.04 7.28 7.04 3i21G1 PHE 61 HE2 -0.46 -0.01 -0.04 -0.04 7.38 6.83 3i21G1 PHE 61 HZ -0.69 0.01 -0.06 -0.04 7.32 6.54 3i21G1 GLU 62 H 0.08 0.17 0.00 -0.55 8.60 8.31 3i21G1 GLU 62 HA 0.05 0.04 0.26 -0.75 4.29 3.88 3i21G1 GLU 62 HB2 0.03 -0.07 0.02 -0.04 2.09 2.03 3i21G1 GLU 62 HB3 0.03 0.11 -0.09 -0.04 1.99 2.00 3i21G1 GLU 62 HG2 0.02 0.09 0.06 -0.04 2.34 2.47 3i21G1 GLU 62 HG3 0.02 0.05 0.05 -0.04 2.34 2.43 3i21G1 VAL 63 H 0.04 0.06 -0.28 -0.55 8.24 7.51 3i21G1 VAL 63 HA 0.03 0.07 0.42 -0.75 4.13 3.89 3i21G1 VAL 63 HB 0.04 -0.04 -0.08 -0.04 2.12 2.00 3i21G1 VAL 63 HG13 0.02 0.07 -0.13 -0.04 0.97 0.89 3i21G1 VAL 63 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.83 3i21G1 ALA 64 H 0.07 0.51 0.02 -0.55 8.40 8.45 3i21G1 ALA 64 HA 0.03 0.11 0.42 -0.75 4.34 4.15 3i21G1 ALA 64 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 3i21G1 LEU 65 H 0.02 0.12 -0.82 -0.55 8.37 7.14 3i21G1 LEU 65 HA -0.02 0.14 0.45 -0.75 4.35 4.17 3i21G1 LEU 65 HB2 0.00 -0.23 -0.05 -0.04 1.64 1.32 3i21G1 LEU 65 HB3 0.01 0.07 0.03 -0.04 1.64 1.71 3i21G1 LEU 65 HG -0.05 -0.08 -0.03 -0.04 1.64 1.44 3i21G1 LEU 65 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 3i21G1 LEU 65 HD23 -0.01 0.03 0.05 -0.04 0.89 0.93 3i21G1 GLU 66 H 0.02 0.73 0.13 -0.55 8.60 8.94 3i21G1 GLU 66 HA 0.03 0.12 0.68 -0.75 4.29 4.36 3i21G1 GLU 66 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 3i21G1 GLU 66 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 3i21G1 GLU 66 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3i21G1 GLU 66 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 3i21G1 ASN 67 H 0.03 0.21 -0.32 -0.55 8.53 7.91 3i21G1 ASN 67 HA 0.02 0.16 0.98 -0.75 4.76 5.16 3i21G1 ASN 67 HB2 0.03 0.25 0.15 -0.04 2.88 3.26 3i21G1 ASN 67 HB3 0.02 -0.04 0.00 -0.04 2.79 2.74 3i21G1 ASN 67 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 3i21G1 ASN 67 HD22 0.02 -0.00 -0.43 -0.04 7.74 7.28 3i21G1 VAL 68 H 0.04 0.24 0.02 -0.55 8.24 7.99 3i21G1 VAL 68 HA 0.08 0.09 0.60 -0.75 4.13 4.14 3i21G1 VAL 68 HB 0.09 0.06 0.23 -0.04 2.12 2.47 3i21G1 VAL 68 HG13 0.22 -0.03 0.11 -0.04 0.97 1.22 3i21G1 VAL 68 HG23 0.06 -0.03 0.05 -0.04 0.95 0.99 3i21G1 ARG 69 H 0.07 0.27 -0.92 -0.55 8.46 7.32 3i21G1 ARG 69 HA 0.07 0.16 0.36 -0.75 4.34 4.18 3i21G1 ARG 69 HB2 0.05 0.33 0.08 -0.04 1.90 2.32 3i21G1 ARG 69 HB3 0.07 -0.03 -0.09 -0.04 1.80 1.71 3i21G1 ARG 69 HG2 0.06 -0.10 -0.14 -0.04 1.67 1.45 3i21G1 ARG 69 HG3 0.08 -0.16 -0.67 -0.04 1.67 0.87 3i21G1 ARG 69 HD2 0.04 -0.10 -0.07 -0.04 3.22 3.04 3i21G1 ARG 69 HD3 0.04 0.23 0.11 -0.04 3.22 3.57 3i21G1 PRO 70 HA 0.16 0.06 0.62 -0.51 4.44 4.77 3i21G1 PRO 70 HB2 0.09 -0.14 -0.13 -0.04 2.28 2.05 3i21G1 PRO 70 HB3 0.21 -0.03 -0.07 -0.04 2.02 2.08 3i21G1 PRO 70 HG2 0.03 0.24 -0.04 -0.04 2.03 2.22 3i21G1 PRO 70 HG3 0.15 -0.02 -0.00 -0.04 2.03 2.12 3i21G1 PRO 70 HD2 0.05 0.38 0.26 -0.04 3.68 4.32 3i21G1 PRO 70 HD3 0.07 0.20 0.25 -0.04 3.65 4.13 3i21G1 THR 71 H 0.08 0.11 0.02 -0.55 8.28 7.94 3i21G1 THR 71 HA 0.03 0.17 0.89 -0.75 4.39 4.73 3i21G1 THR 71 HB 0.05 0.05 -0.19 -0.04 4.32 4.19 3i21G1 THR 71 HG23 0.06 0.04 -0.07 -0.04 1.22 1.20 3i21G1 VAL 72 H -0.04 0.09 0.05 -0.55 8.24 7.78 3i21G1 VAL 72 HA -0.04 0.17 0.95 -0.75 4.13 4.46 3i21G1 VAL 72 HB -0.31 -0.05 0.15 -0.04 2.12 1.87 3i21G1 VAL 72 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.76 3i21G1 VAL 72 HG23 -0.08 -0.02 -0.14 -0.04 0.95 0.68 3i21G1 GLU 73 H -0.01 0.14 0.03 -0.55 8.60 8.21 3i21G1 GLU 73 HA -0.00 -0.05 0.39 -0.75 4.29 3.88 3i21G1 GLU 73 HB2 0.04 -0.16 -0.13 -0.04 2.09 1.80 3i21G1 GLU 73 HB3 0.01 0.19 -0.10 -0.04 1.99 2.05 3i21G1 GLU 73 HG2 0.00 0.37 -0.15 -0.04 2.34 2.53 3i21G1 GLU 73 HG3 0.04 -0.15 -0.02 -0.04 2.34 2.16 3i21G1 VAL 74 H -0.02 -0.03 0.09 -0.55 8.24 7.73 3i21G1 VAL 74 HA -0.04 0.25 0.64 -0.75 4.13 4.23 3i21G1 VAL 74 HB -0.04 -0.10 0.19 -0.04 2.12 2.13 3i21G1 VAL 74 HG13 -0.03 0.05 0.05 -0.04 0.97 1.00 3i21G1 VAL 74 HG23 -0.04 -0.04 -0.06 -0.04 0.95 0.78 3i21G1 LYS 75 H -0.06 0.28 0.04 -0.55 8.42 8.13 3i21G1 LYS 75 HA -0.03 -0.08 0.26 -0.75 4.32 3.71 3i21G1 LYS 75 HB2 -0.03 0.03 0.15 -0.04 1.87 1.97 3i21G1 LYS 75 HB3 -0.06 0.11 -0.47 -0.04 1.79 1.33 3i21G1 LYS 75 HG2 -0.06 0.16 -0.12 -0.04 1.46 1.40 3i21G1 LYS 75 HG3 -0.07 -0.15 -0.57 -0.04 1.46 0.62 3i21G1 LYS 75 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 3i21G1 LYS 75 HD3 -0.03 -0.05 -0.16 -0.04 1.68 1.39 3i21G1 LYS 75 HE2 -0.03 -0.48 0.00 -0.04 2.99 2.45 3i21G1 LYS 75 HE3 -0.02 0.06 0.03 -0.04 2.99 3.02 3i21G1 SER 76 H -0.04 0.14 -0.02 -0.55 8.46 8.00 3i21G1 SER 76 HA -0.10 0.10 0.91 -0.75 4.49 4.65 3i21G1 SER 76 HB2 -0.03 0.12 0.08 -0.04 3.95 4.09 3i21G1 SER 76 HB3 -0.04 -0.00 -0.06 -0.04 3.93 3.79 3i21G1 ARG 77 H -0.08 0.10 -0.13 -0.55 8.46 7.79 3i21G1 ARG 77 HA -0.03 0.14 0.93 -0.75 4.34 4.63 3i21G1 ARG 77 HB2 -0.04 0.03 -0.04 -0.04 1.90 1.81 3i21G1 ARG 77 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.68 3i21G1 ARG 77 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.49 3i21G1 ARG 77 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.54 3i21G1 ARG 77 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3i21G1 ARG 77 HD3 -0.03 -0.00 0.15 -0.04 3.22 3.30 3i21G1 ARG 78 H -0.03 0.19 0.02 -0.55 8.46 8.08 3i21G1 ARG 78 HA -0.14 0.10 0.74 -0.75 4.34 4.29 3i21G1 ARG 78 HB2 -0.06 -0.43 -0.25 -0.04 1.90 1.12 3i21G1 ARG 78 HB3 -0.01 0.19 -0.29 -0.04 1.80 1.65 3i21G1 ARG 78 HG2 -0.11 -0.20 -0.58 -0.04 1.67 0.74 3i21G1 ARG 78 HG3 -0.04 0.46 -0.59 -0.04 1.67 1.47 3i21G1 ARG 78 HD2 -0.03 0.09 -0.12 -0.04 3.22 3.13 3i21G1 ARG 78 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.12 3i21G1 VAL 79 H -0.46 0.16 0.07 -0.55 8.24 7.46 3i21G1 VAL 79 HA -0.11 0.12 0.82 -0.75 4.13 4.21 3i21G1 VAL 79 HB -0.10 0.02 -0.02 -0.04 2.12 1.98 3i21G1 VAL 79 HG13 -0.06 0.02 -0.23 -0.04 0.97 0.66 3i21G1 VAL 79 HG23 -0.22 0.01 0.06 -0.04 0.95 0.75 3i21G1 GLY 80 H -0.08 0.14 0.10 -0.55 8.43 8.04 3i21G1 GLY 80 HA2 -0.05 0.04 0.36 -0.51 4.01 3.85 3i21G1 GLY 80 HA3 -0.07 0.21 0.70 -0.51 4.01 4.34 3i21G1 GLY 81 H -0.05 0.08 0.09 -0.55 8.43 8.00 3i21G1 GLY 81 HA2 -0.02 0.04 0.31 -0.51 4.01 3.82 3i21G1 GLY 81 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 3i21G1 SER 82 H -0.10 -0.17 -0.81 -0.55 8.46 6.83 3i21G1 SER 82 HA 0.02 0.23 0.56 -0.75 4.49 4.55 3i21G1 SER 82 HB2 -0.39 -0.29 0.03 -0.04 3.95 3.26 3i21G1 SER 82 HB3 -0.08 -0.06 0.18 -0.04 3.93 3.93 3i21G1 THR 83 H 0.22 0.03 0.16 -0.55 8.28 8.15 3i21G1 THR 83 HA 0.05 0.17 0.60 -0.75 4.39 4.45 3i21G1 THR 83 HB 0.08 0.02 0.09 -0.04 4.32 4.47 3i21G1 THR 83 HG23 0.05 0.01 -0.24 -0.04 1.22 1.00 3i21G1 TYR 84 H 0.28 -0.12 0.09 -0.55 8.29 7.98 3i21G1 TYR 84 HA 0.14 0.04 0.19 -0.75 4.56 4.17 3i21G1 TYR 84 HB2 -0.05 0.14 0.03 -0.04 3.06 3.14 3i21G1 TYR 84 HB3 -0.21 -0.01 0.02 -0.04 2.98 2.74 3i21G1 TYR 84 HD2 0.10 -0.09 0.11 -0.04 7.15 7.22 3i21G1 TYR 84 HE2 0.09 0.05 0.08 -0.04 6.85 7.03 3i21G1 GLN 85 H -0.62 0.12 0.04 -0.55 8.47 7.46 3i21G1 GLN 85 HA -0.17 0.09 1.04 -0.75 4.36 4.57 3i21G1 GLN 85 HB2 0.03 -0.08 0.13 -0.04 2.15 2.19 3i21G1 GLN 85 HB3 -0.09 0.09 0.31 -0.04 2.02 2.29 3i21G1 GLN 85 HG2 -0.01 0.12 -0.05 -0.04 2.40 2.43 3i21G1 GLN 85 HG3 0.04 -0.05 0.02 -0.04 2.39 2.35 3i21G1 GLN 85 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 3i21G1 GLN 85 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 3i21G1 VAL 86 H -0.48 -0.04 -0.33 -0.55 8.24 6.84 3i21G1 VAL 86 HA -0.73 0.02 0.24 -0.75 4.13 2.90 3i21G1 VAL 86 HB -0.13 -0.04 0.07 -0.04 2.12 1.97 3i21G1 VAL 86 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.82 3i21G1 VAL 86 HG23 -0.13 -0.04 -0.02 -0.04 0.95 0.73 3i21G1 PRO 87 HA -0.06 0.00 0.26 -0.51 4.44 4.13 3i21G1 PRO 87 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.26 3i21G1 PRO 87 HB3 -0.01 0.20 0.27 -0.04 2.02 2.44 3i21G1 PRO 87 HG2 0.02 -0.11 -0.02 -0.04 2.03 1.88 3i21G1 PRO 87 HG3 0.08 0.09 0.06 -0.04 2.03 2.21 3i21G1 PRO 87 HD2 -0.06 -0.18 0.20 -0.04 3.68 3.60 3i21G1 PRO 87 HD3 -0.03 0.43 0.30 -0.04 3.65 4.32 3i21G1 VAL 88 H -0.03 0.93 0.34 -0.55 8.24 8.94 3i21G1 VAL 88 HA -0.01 -0.03 0.33 -0.75 4.13 3.66 3i21G1 VAL 88 HB -0.02 0.19 -0.17 -0.04 2.12 2.07 3i21G1 VAL 88 HG13 -0.01 0.11 -0.17 -0.04 0.97 0.86 3i21G1 VAL 88 HG23 -0.00 -0.16 0.10 -0.04 0.95 0.85 3i21G1 GLU 89 H -0.00 0.06 0.10 -0.55 8.60 8.21 3i21G1 GLU 89 HA -0.01 0.11 0.94 -0.75 4.29 4.57 3i21G1 GLU 89 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 3i21G1 GLU 89 HB3 0.00 0.02 0.32 -0.04 1.99 2.29 3i21G1 GLU 89 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 3i21G1 GLU 89 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.34 3i21G1 VAL 90 H 0.01 0.33 0.22 -0.55 8.24 8.25 3i21G1 VAL 90 HA 0.02 0.13 0.53 -0.75 4.13 4.05 3i21G1 VAL 90 HB 0.03 -0.21 0.06 -0.04 2.12 1.96 3i21G1 VAL 90 HG13 0.05 0.04 -0.19 -0.04 0.97 0.83 3i21G1 VAL 90 HG23 0.03 0.03 -0.49 -0.04 0.95 0.49 3i21G1 ARG 91 H 0.02 0.08 0.24 -0.55 8.46 8.24 3i21G1 ARG 91 HA 0.01 0.32 0.90 -0.75 4.34 4.81 3i21G1 ARG 91 HB2 0.01 0.03 -0.02 -0.04 1.90 1.87 3i21G1 ARG 91 HB3 0.01 -0.16 0.05 -0.04 1.80 1.65 3i21G1 ARG 91 HG2 0.01 0.04 0.16 -0.04 1.67 1.84 3i21G1 ARG 91 HG3 0.01 0.08 0.05 -0.04 1.67 1.77 3i21G1 ARG 91 HD2 0.00 0.04 0.03 -0.04 3.22 3.26 3i21G1 ARG 91 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 3i21G1 PRO 92 HA 0.01 0.12 0.26 -0.51 4.44 4.32 3i21G1 PRO 92 HB2 0.00 -0.00 0.00 -0.04 2.28 2.25 3i21G1 PRO 92 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 3i21G1 PRO 92 HG2 0.01 0.07 0.09 -0.04 2.03 2.15 3i21G1 PRO 92 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 3i21G1 PRO 92 HD2 0.01 0.12 0.25 -0.04 3.68 4.01 3i21G1 PRO 92 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 3i21G1 VAL 93 H 0.00 0.07 -0.42 -0.55 8.24 7.34 3i21G1 VAL 93 HA -0.01 0.05 0.55 -0.75 4.13 3.97 3i21G1 VAL 93 HB -0.00 -0.07 0.14 -0.04 2.12 2.15 3i21G1 VAL 93 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3i21G1 VAL 93 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 3i21G1 ARG 94 H 0.00 0.10 0.11 -0.55 8.46 8.12 3i21G1 ARG 94 HA -0.01 -0.05 0.44 -0.75 4.34 3.97 3i21G1 ARG 94 HB2 0.03 -0.08 0.17 -0.04 1.90 1.97 3i21G1 ARG 94 HB3 0.05 0.07 0.03 -0.04 1.80 1.91 3i21G1 ARG 94 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 3i21G1 ARG 94 HG3 0.02 -0.07 0.15 -0.04 1.67 1.72 3i21G1 ARG 94 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 3i21G1 ARG 94 HD3 0.04 0.07 0.05 -0.04 3.22 3.34 3i21G1 ARG 95 H 0.02 0.53 -0.03 -0.55 8.46 8.43 3i21G1 ARG 95 HA 0.04 0.35 0.42 -0.75 4.34 4.39 3i21G1 ARG 95 HB2 0.01 -0.20 -0.51 -0.04 1.90 1.16 3i21G1 ARG 95 HB3 0.02 0.01 -0.09 -0.04 1.80 1.69 3i21G1 ARG 95 HG2 0.02 -0.12 -0.27 -0.04 1.67 1.27 3i21G1 ARG 95 HG3 0.02 -0.18 -0.54 -0.04 1.67 0.93 3i21G1 ARG 95 HD2 0.03 0.50 0.20 -0.04 3.22 3.91 3i21G1 ARG 95 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 3i21G1 ASN 96 H -0.02 0.07 -1.46 -0.55 8.53 6.58 3i21G1 ASN 96 HA -0.04 0.16 0.88 -0.75 4.76 5.00 3i21G1 ASN 96 HB2 -0.02 0.26 0.24 -0.04 2.88 3.32 3i21G1 ASN 96 HB3 -0.04 -0.16 0.07 -0.04 2.79 2.62 3i21G1 ASN 96 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.86 3i21G1 ASN 96 HD22 -0.00 0.28 0.04 -0.04 7.74 8.02 3i21G1 ALA 97 H -0.05 0.29 0.26 -0.55 8.40 8.35 3i21G1 ALA 97 HA -0.09 -0.09 0.35 -0.75 4.34 3.76 3i21G1 ALA 97 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 3i21G1 LEU 98 H -0.10 0.18 -0.18 -0.55 8.37 7.71 3i21G1 LEU 98 HA -0.28 -0.07 0.31 -0.75 4.35 3.56 3i21G1 LEU 98 HB2 -0.06 0.42 0.12 -0.04 1.64 2.08 3i21G1 LEU 98 HB3 -0.12 -0.04 -0.07 -0.04 1.64 1.37 3i21G1 LEU 98 HG 0.02 -0.19 0.13 -0.04 1.64 1.57 3i21G1 LEU 98 HD13 0.20 0.01 -0.14 -0.04 0.93 0.96 3i21G1 LEU 98 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 3i21G1 ALA 99 H -0.31 0.69 -0.14 -0.55 8.40 8.10 3i21G1 ALA 99 HA -0.76 0.04 0.26 -0.75 4.34 3.13 3i21G1 ALA 99 HB3 -0.18 -0.00 0.08 -0.04 1.41 1.27 3i21G1 MET 100 H -0.27 0.24 0.00 -0.55 8.47 7.90 3i21G1 MET 100 HA -0.12 -0.06 0.32 -0.75 4.52 3.91 3i21G1 MET 100 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.08 3i21G1 MET 100 HB3 0.22 -0.06 0.09 -0.04 2.03 2.23 3i21G1 MET 100 HG2 -0.16 0.31 0.07 -0.04 2.63 2.80 3i21G1 MET 100 HG3 -0.05 -0.04 -0.02 -0.04 2.56 2.41 3i21G1 MET 100 HE3 -0.18 0.00 -0.12 -0.04 2.10 1.76 3i21G1 ARG 101 H -0.61 0.54 -0.44 -0.55 8.46 7.39 3i21G1 ARG 101 HA -0.25 0.00 0.28 -0.75 4.34 3.63 3i21G1 ARG 101 HB2 -0.53 0.12 0.15 -0.04 1.90 1.59 3i21G1 ARG 101 HB3 -0.92 -0.01 0.02 -0.04 1.80 0.86 3i21G1 ARG 101 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.56 3i21G1 ARG 101 HG3 -0.07 -0.02 0.11 -0.04 1.67 1.66 3i21G1 ARG 101 HD2 -0.17 -0.02 0.01 -0.04 3.22 3.00 3i21G1 ARG 101 HD3 -0.13 -0.04 -0.03 -0.04 3.22 2.98 3i21G1 TRP 102 H -0.55 0.49 -0.26 -0.55 7.97 7.10 3i21G1 TRP 102 HA -0.01 0.19 1.03 -0.75 4.62 5.08 3i21G1 TRP 102 HB2 -0.00 0.02 -0.02 -0.04 3.23 3.19 3i21G1 TRP 102 HB3 -0.00 -0.05 0.11 -0.04 3.23 3.25 3i21G1 TRP 102 HD1 -0.01 0.07 -0.23 -0.04 7.22 7.01 3i21G1 TRP 102 HE1 -0.00 -0.02 -0.08 -0.04 10.20 10.06 3i21G1 TRP 102 HE3 -0.00 0.00 0.03 -0.04 7.59 7.58 3i21G1 TRP 102 HZ2 0.00 -0.04 -0.10 -0.04 7.44 7.26 3i21G1 TRP 102 HZ3 0.00 0.12 -0.02 -0.04 7.13 7.19 3i21G1 TRP 102 HH2 0.01 0.02 -0.14 -0.04 7.19 7.03 3i21G1 ILE 103 H -0.04 0.26 0.06 -0.55 8.25 7.99 3i21G1 ILE 103 HA 0.11 0.07 0.40 -0.75 4.18 4.01 3i21G1 ILE 103 HB 0.02 0.06 0.16 -0.04 1.89 2.08 3i21G1 ILE 103 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 3i21G1 ILE 103 HG13 -0.03 0.20 -0.14 -0.04 1.21 1.20 3i21G1 ILE 103 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.81 3i21G1 ILE 103 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 3i21G1 VAL 104 H 0.02 0.33 -0.37 -0.55 8.24 7.67 3i21G1 VAL 104 HA 0.03 0.00 0.53 -0.75 4.13 3.94 3i21G1 VAL 104 HB -0.00 -0.06 0.04 -0.04 2.12 2.05 3i21G1 VAL 104 HG13 -0.06 0.03 -0.00 -0.04 0.97 0.90 3i21G1 VAL 104 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 3i21G1 GLU 105 H 0.11 0.59 -0.31 -0.55 8.60 8.43 3i21G1 GLU 105 HA 0.06 0.00 0.26 -0.75 4.29 3.86 3i21G1 GLU 105 HB2 0.17 0.22 0.29 -0.04 2.09 2.72 3i21G1 GLU 105 HB3 0.09 -0.05 -0.03 -0.04 1.99 1.95 3i21G1 GLU 105 HG2 0.06 -0.05 0.05 -0.04 2.34 2.36 3i21G1 GLU 105 HG3 0.05 -0.01 0.10 -0.04 2.34 2.44 3i21G1 ALA 106 H 0.07 0.22 -0.56 -0.55 8.40 7.58 3i21G1 ALA 106 HA 0.03 0.20 0.83 -0.75 4.34 4.65 3i21G1 ALA 106 HB3 0.04 -0.04 0.04 -0.04 1.41 1.41 3i21G1 ALA 107 H 0.04 0.39 -0.37 -0.55 8.40 7.91 3i21G1 ALA 107 HA 0.04 0.14 0.27 -0.75 4.34 4.03 3i21G1 ALA 107 HB3 0.03 -0.01 0.19 -0.04 1.41 1.58 3i21G1 ARG 108 H 0.02 0.13 0.09 -0.55 8.46 8.15 3i21G1 ARG 108 HA 0.01 0.04 0.31 -0.75 4.34 3.95 3i21G1 ARG 108 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 3i21G1 ARG 108 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 3i21G1 ARG 108 HG2 0.00 0.03 0.06 -0.04 1.67 1.73 3i21G1 ARG 108 HG3 0.00 -0.10 0.06 -0.04 1.67 1.59 3i21G1 ARG 108 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 3i21G1 ARG 108 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 3i21G1 LYS 109 H 0.02 0.08 -0.87 -0.55 8.42 7.10 3i21G1 LYS 109 HA 0.01 0.06 0.60 -0.75 4.32 4.24 3i21G1 LYS 109 HB2 0.02 0.17 0.09 -0.04 1.87 2.11 3i21G1 LYS 109 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 3i21G1 LYS 109 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 3i21G1 LYS 109 HG3 0.02 -0.09 -0.09 -0.04 1.46 1.25 3i21G1 LYS 109 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 3i21G1 LYS 109 HD3 0.03 0.25 0.17 -0.04 1.68 2.08 3i21G1 LYS 109 HE2 0.02 0.02 0.11 -0.04 2.99 3.10 3i21G1 LYS 109 HE3 0.01 -0.08 0.03 -0.04 2.99 2.92 3i21G1 ARG 110 H 0.01 0.55 -0.21 -0.55 8.46 8.27 3i21G1 ARG 110 HA 0.01 0.00 0.66 -0.75 4.34 4.26 3i21G1 ARG 110 HB2 0.02 0.34 -0.21 -0.04 1.90 2.01 3i21G1 ARG 110 HB3 0.02 -0.00 0.02 -0.04 1.80 1.79 3i21G1 ARG 110 HG2 0.02 0.02 0.04 -0.04 1.67 1.70 3i21G1 ARG 110 HG3 0.01 -0.28 0.05 -0.04 1.67 1.41 3i21G1 ARG 110 HD2 0.02 0.22 0.13 -0.04 3.22 3.54 3i21G1 ARG 110 HD3 0.02 -0.03 0.08 -0.04 3.22 3.25 3i21G1 GLY 111 H 0.01 0.13 0.12 -0.55 8.43 8.15 3i21G1 GLY 111 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 3i21G1 GLY 111 HA3 0.01 -0.03 0.31 -0.51 4.01 3.78 3i21G1 ASP 112 H 0.01 -0.03 -0.59 -0.55 8.40 7.24 3i21G1 ASP 112 HA 0.01 -0.13 0.23 -0.75 4.63 3.98 3i21G1 ASP 112 HB2 0.01 0.11 -0.09 -0.04 2.71 2.71 3i21G1 ASP 112 HB3 0.01 -0.14 -0.34 -0.04 2.70 2.20 3i21G1 LYS 113 H 0.01 -0.02 0.12 -0.55 8.42 7.98 3i21G1 LYS 113 HA 0.01 0.15 0.47 -0.75 4.32 4.19 3i21G1 LYS 113 HB2 0.01 -0.24 0.23 -0.04 1.87 1.82 3i21G1 LYS 113 HB3 0.01 0.02 0.09 -0.04 1.79 1.86 3i21G1 LYS 113 HG2 0.01 0.09 0.09 -0.04 1.46 1.60 3i21G1 LYS 113 HG3 0.01 -0.03 0.12 -0.04 1.46 1.51 3i21G1 LYS 113 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3i21G1 LYS 113 HD3 0.01 -0.04 0.05 -0.04 1.68 1.65 3i21G1 LYS 113 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3i21G1 LYS 113 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 3i21G1 SER 114 H 0.01 0.01 0.05 -0.55 8.46 7.99 3i21G1 SER 114 HA 0.01 0.26 0.64 -0.75 4.49 4.64 3i21G1 SER 114 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 3i21G1 SER 114 HB3 0.01 -0.19 0.14 -0.04 3.93 3.85 3i21G1 MET 115 H 0.01 0.21 0.18 -0.55 8.47 8.33 3i21G1 MET 115 HA 0.02 0.19 0.54 -0.75 4.52 4.51 3i21G1 MET 115 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 3i21G1 MET 115 HB3 0.02 0.01 0.00 -0.04 2.03 2.02 3i21G1 MET 115 HG2 0.01 0.12 0.03 -0.04 2.63 2.75 3i21G1 MET 115 HG3 0.01 0.05 0.03 -0.04 2.56 2.61 3i21G1 MET 115 HE3 0.03 -0.05 0.04 -0.04 2.10 2.08 3i21G1 ALA 116 H 0.01 0.14 -0.02 -0.55 8.40 7.99 3i21G1 ALA 116 HA 0.02 0.06 0.60 -0.75 4.34 4.27 3i21G1 ALA 116 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 3i21G1 LEU 117 H 0.02 0.01 -1.18 -0.55 8.37 6.67 3i21G1 LEU 117 HA 0.02 0.12 0.75 -0.75 4.35 4.48 3i21G1 LEU 117 HB2 0.01 0.13 -0.08 -0.04 1.64 1.66 3i21G1 LEU 117 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 3i21G1 LEU 117 HG 0.01 0.13 -0.10 -0.04 1.64 1.64 3i21G1 LEU 117 HD13 0.01 -0.11 -0.27 -0.04 0.93 0.52 3i21G1 LEU 117 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3i21G1 ARG 118 H 0.02 0.34 0.13 -0.55 8.46 8.40 3i21G1 ARG 118 HA 0.02 0.07 0.36 -0.75 4.34 4.03 3i21G1 ARG 118 HB2 0.02 -0.26 0.07 -0.04 1.90 1.70 3i21G1 ARG 118 HB3 0.02 0.37 -0.32 -0.04 1.80 1.82 3i21G1 ARG 118 HG2 0.01 0.25 -0.06 -0.04 1.67 1.83 3i21G1 ARG 118 HG3 0.01 0.20 -0.19 -0.04 1.67 1.66 3i21G1 ARG 118 HD2 0.01 -0.30 -0.14 -0.04 3.22 2.75 3i21G1 ARG 118 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3i21G1 LEU 119 H 0.03 0.21 0.01 -0.55 8.37 8.08 3i21G1 LEU 119 HA 0.05 0.31 0.76 -0.75 4.35 4.71 3i21G1 LEU 119 HB2 0.06 0.03 -0.01 -0.04 1.64 1.67 3i21G1 LEU 119 HB3 0.05 -0.02 0.09 -0.04 1.64 1.73 3i21G1 LEU 119 HG 0.11 -0.01 -0.18 -0.04 1.64 1.51 3i21G1 LEU 119 HD13 0.13 0.02 -0.12 -0.04 0.93 0.91 3i21G1 LEU 119 HD23 0.13 0.00 -0.22 -0.04 0.89 0.76 3i21G1 ALA 120 H 0.04 0.27 0.02 -0.55 8.40 8.19 3i21G1 ALA 120 HA 0.04 0.05 0.43 -0.75 4.34 4.11 3i21G1 ALA 120 HB3 0.02 0.06 0.08 -0.04 1.41 1.54 3i21G1 ASN 121 H 0.02 0.10 -0.35 -0.55 8.53 7.75 3i21G1 ASN 121 HA 0.01 0.14 0.68 -0.75 4.76 4.84 3i21G1 ASN 121 HB2 0.01 0.03 0.18 -0.04 2.88 3.07 3i21G1 ASN 121 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 3i21G1 ASN 121 HD21 0.01 -0.03 0.06 -0.04 7.03 7.02 3i21G1 ASN 121 HD22 0.01 -0.07 0.09 -0.04 7.74 7.73 3i21G1 GLU 122 H 0.03 0.20 -1.12 -0.55 8.60 7.16 3i21G1 GLU 122 HA 0.03 0.13 0.81 -0.75 4.29 4.51 3i21G1 GLU 122 HB2 0.03 0.15 -0.01 -0.04 2.09 2.21 3i21G1 GLU 122 HB3 0.04 -0.07 0.13 -0.04 1.99 2.05 3i21G1 GLU 122 HG2 0.03 -0.14 0.11 -0.04 2.34 2.31 3i21G1 GLU 122 HG3 0.03 0.21 0.07 -0.04 2.34 2.62 3i21G1 LEU 123 H 0.04 0.36 -0.00 -0.55 8.37 8.23 3i21G1 LEU 123 HA 0.07 0.05 0.40 -0.75 4.35 4.12 3i21G1 LEU 123 HB2 0.05 0.30 0.27 -0.04 1.64 2.21 3i21G1 LEU 123 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 3i21G1 LEU 123 HG 0.14 -0.05 0.01 -0.04 1.64 1.70 3i21G1 LEU 123 HD13 0.29 -0.02 0.06 -0.04 0.93 1.22 3i21G1 LEU 123 HD23 0.14 0.04 -0.07 -0.04 0.89 0.95 3i21G1 SER 124 H 0.03 0.18 -0.74 -0.55 8.46 7.38 3i21G1 SER 124 HA 0.02 0.05 0.44 -0.75 4.49 4.25 3i21G1 SER 124 HB2 0.01 -0.03 0.02 -0.04 3.95 3.92 3i21G1 SER 124 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 3i21G1 ASP 125 H 0.03 0.74 -0.31 -0.55 8.40 8.32 3i21G1 ASP 125 HA 0.02 -0.16 0.32 -0.75 4.63 4.06 3i21G1 ASP 125 HB2 0.04 0.18 -0.05 -0.04 2.71 2.84 3i21G1 ASP 125 HB3 0.04 -0.01 -0.19 -0.04 2.70 2.49 3i21G1 ALA 126 H 0.04 0.46 -0.57 -0.55 8.40 7.78 3i21G1 ALA 126 HA 0.04 0.07 0.45 -0.75 4.34 4.14 3i21G1 ALA 126 HB3 0.06 -0.04 0.09 -0.04 1.41 1.48 3i21G1 ALA 127 H 0.03 0.21 -0.21 -0.55 8.40 7.87 3i21G1 ALA 127 HA 0.02 0.14 0.64 -0.75 4.34 4.38 3i21G1 ALA 127 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 3i21G1 GLU 128 H 0.01 0.43 0.19 -0.55 8.60 8.69 3i21G1 GLU 128 HA 0.01 0.09 0.36 -0.75 4.29 3.99 3i21G1 GLU 128 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 3i21G1 GLU 128 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3i21G1 GLU 128 HG2 0.02 0.37 -0.28 -0.04 2.34 2.40 3i21G1 GLU 128 HG3 0.01 -0.30 -0.18 -0.04 2.34 1.83 3i21G1 ASN 129 H 0.02 0.07 -0.36 -0.55 8.53 7.71 3i21G1 ASN 129 HA 0.02 0.24 0.27 -0.75 4.76 4.54 3i21G1 ASN 129 HB2 0.00 0.21 0.01 -0.04 2.88 3.06 3i21G1 ASN 129 HB3 0.00 -0.12 0.15 -0.04 2.79 2.78 3i21G1 ASN 129 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 3i21G1 ASN 129 HD22 0.00 -0.04 -0.18 -0.04 7.74 7.49 3i21G1 LYS 130 H 0.01 -0.05 -0.68 -0.55 8.42 7.15 3i21G1 LYS 130 HA 0.01 0.11 0.36 -0.75 4.32 4.04 3i21G1 LYS 130 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 3i21G1 LYS 130 HB3 0.01 -0.00 0.13 -0.04 1.79 1.88 3i21G1 LYS 130 HG2 0.01 0.19 -0.09 -0.04 1.46 1.53 3i21G1 LYS 130 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 3i21G1 LYS 130 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3i21G1 LYS 130 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3i21G1 LYS 130 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i21G1 LYS 130 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3i21G1 GLY 131 H 0.01 0.70 0.12 -0.55 8.43 8.71 3i21G1 GLY 131 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3i21G1 GLY 131 HA3 0.01 0.19 0.70 -0.51 4.01 4.41 3i21G1 THR 132 H 0.01 0.17 0.14 -0.55 8.28 8.05 3i21G1 THR 132 HA 0.01 -0.10 0.46 -0.75 4.39 4.01 3i21G1 THR 132 HB 0.02 0.10 0.17 -0.04 4.32 4.56 3i21G1 THR 132 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 3i21G1 ALA 133 H 0.02 -0.24 0.25 -0.55 8.40 7.89 3i21G1 ALA 133 HA 0.09 0.05 0.35 -0.75 4.34 4.07 3i21G1 ALA 133 HB3 0.06 0.13 0.01 -0.04 1.41 1.57 3i21G1 VAL 134 H 0.02 0.43 0.18 -0.55 8.24 8.32 3i21G1 VAL 134 HA 0.05 0.19 0.85 -0.75 4.13 4.47 3i21G1 VAL 134 HB 0.00 0.03 0.16 -0.04 2.12 2.27 3i21G1 VAL 134 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 3i21G1 VAL 134 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 3i21G1 LYS 135 H -0.01 -0.17 -0.10 -0.55 8.42 7.59 3i21G1 LYS 135 HA -0.04 0.26 0.61 -0.75 4.32 4.40 3i21G1 LYS 135 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 3i21G1 LYS 135 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.76 3i21G1 LYS 135 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.30 3i21G1 LYS 135 HG3 -0.03 0.06 0.02 -0.04 1.46 1.48 3i21G1 LYS 135 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 3i21G1 LYS 135 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 3i21G1 LYS 135 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 3i21G1 LYS 135 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3i21G1 LYS 136 H -0.11 0.07 -0.06 -0.55 8.42 7.76 3i21G1 LYS 136 HA -0.21 0.15 0.48 -0.75 4.32 3.99 3i21G1 LYS 136 HB2 -0.31 0.02 0.06 -0.04 1.87 1.61 3i21G1 LYS 136 HB3 -0.54 0.02 0.08 -0.04 1.79 1.30 3i21G1 LYS 136 HG2 -1.04 0.05 -0.05 -0.04 1.46 0.37 3i21G1 LYS 136 HG3 -0.95 0.03 -0.25 -0.04 1.46 0.25 3i21G1 LYS 136 HD2 -0.26 -0.04 0.04 -0.04 1.69 1.39 3i21G1 LYS 136 HD3 -0.29 0.03 -0.02 -0.04 1.68 1.35 3i21G1 LYS 136 HE2 -0.32 -0.02 -0.11 -0.04 2.99 2.50 3i21G1 LYS 136 HE3 -0.19 0.03 -0.06 -0.04 2.99 2.73 3i21G1 ARG 137 H -0.20 0.17 -0.12 -0.55 8.46 7.75 3i21G1 ARG 137 HA -0.17 0.06 0.29 -0.75 4.34 3.78 3i21G1 ARG 137 HB2 0.20 0.04 0.02 -0.04 1.90 2.12 3i21G1 ARG 137 HB3 0.06 -0.03 0.00 -0.04 1.80 1.80 3i21G1 ARG 137 HG2 0.15 -0.05 -0.11 -0.04 1.67 1.62 3i21G1 ARG 137 HG3 0.21 0.19 -0.64 -0.04 1.67 1.39 3i21G1 ARG 137 HD2 0.02 -0.09 -0.46 -0.04 3.22 2.65 3i21G1 ARG 137 HD3 0.07 0.14 -0.10 -0.04 3.22 3.29 3i21G1 GLU 138 H -0.06 0.05 -0.79 -0.55 8.60 7.25 3i21G1 GLU 138 HA -0.09 0.12 0.77 -0.75 4.29 4.33 3i21G1 GLU 138 HB2 -0.05 0.34 0.21 -0.04 2.09 2.54 3i21G1 GLU 138 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.87 3i21G1 GLU 138 HG2 -0.07 -0.01 -0.00 -0.04 2.34 2.21 3i21G1 GLU 138 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.26 3i21G1 ASP 139 H -0.08 0.21 -0.29 -0.55 8.40 7.69 3i21G1 ASP 139 HA -0.03 0.02 0.58 -0.75 4.63 4.45 3i21G1 ASP 139 HB2 -0.09 0.32 0.31 -0.04 2.71 3.21 3i21G1 ASP 139 HB3 -0.10 -0.01 0.09 -0.04 2.70 2.63 3i21G1 VAL 140 H -0.03 0.29 -0.44 -0.55 8.24 7.51 3i21G1 VAL 140 HA -0.03 0.03 0.42 -0.75 4.13 3.79 3i21G1 VAL 140 HB 0.06 0.14 0.08 -0.04 2.12 2.36 3i21G1 VAL 140 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3i21G1 VAL 140 HG23 -0.12 0.06 -0.01 -0.04 0.95 0.84 3i21G1 HIS 141 H 0.27 0.24 -0.13 -0.55 8.41 8.24 3i21G1 HIS 141 HA -0.00 0.01 0.38 -0.75 4.63 4.25 3i21G1 HIS 141 HB2 -0.01 0.18 0.10 -0.04 3.26 3.49 3i21G1 HIS 141 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 3i21G1 HIS 141 HD2 -0.01 0.19 0.19 -0.04 6.97 7.30 3i21G1 HIS 141 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73 3i21G1 ARG 142 H 0.06 0.15 -1.08 -0.55 8.46 7.03 3i21G1 ARG 142 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 3i21G1 ARG 142 HB2 0.00 0.22 0.24 -0.04 1.90 2.32 3i21G1 ARG 142 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 3i21G1 ARG 142 HG2 0.01 0.12 0.15 -0.04 1.67 1.91 3i21G1 ARG 142 HG3 -0.01 -0.07 0.13 -0.04 1.67 1.67 3i21G1 ARG 142 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 3i21G1 ARG 142 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 3i21G1 MET 143 H 0.01 0.27 0.05 -0.55 8.47 8.25 3i21G1 MET 143 HA 0.04 0.06 0.38 -0.75 4.52 4.25 3i21G1 MET 143 HB2 -0.00 -0.01 0.20 -0.04 2.15 2.30 3i21G1 MET 143 HB3 0.02 0.06 0.32 -0.04 2.03 2.38 3i21G1 MET 143 HG2 0.06 0.01 0.08 -0.04 2.63 2.74 3i21G1 MET 143 HG3 0.02 -0.05 0.04 -0.04 2.56 2.53 3i21G1 MET 143 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 3i21G1 ALA 144 H 0.02 0.48 -1.19 -0.55 8.40 7.16 3i21G1 ALA 144 HA 0.01 0.25 0.80 -0.75 4.34 4.65 3i21G1 ALA 144 HB3 -0.06 0.05 -0.01 -0.04 1.41 1.35 3i21G1 GLU 145 H -0.03 0.18 0.12 -0.55 8.60 8.33 3i21G1 GLU 145 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3i21G1 GLU 145 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 3i21G1 GLU 145 HB3 0.01 0.05 0.20 -0.04 1.99 2.21 3i21G1 GLU 145 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3i21G1 GLU 145 HG3 0.01 0.03 -0.22 -0.04 2.34 2.12 3i21G1 ALA 146 H 0.02 0.28 -0.13 -0.55 8.40 8.02 3i21G1 ALA 146 HA -0.00 0.00 0.43 -0.75 4.34 4.02 3i21G1 ALA 146 HB3 0.01 0.08 0.20 -0.04 1.41 1.66 3i21G1 ASN 147 H 0.03 0.86 -0.89 -0.55 8.53 7.99 3i21G1 ASN 147 HA -0.01 -0.05 0.38 -0.75 4.76 4.33 3i21G1 ASN 147 HB2 0.05 0.08 0.00 -0.04 2.88 2.97 3i21G1 ASN 147 HB3 0.09 -0.10 -0.04 -0.04 2.79 2.70 3i21G1 ASN 147 HD21 0.37 -0.07 -0.06 -0.04 7.03 7.23 3i21G1 ASN 147 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.67 3i21G1 LYS 148 H -0.04 0.16 -0.02 -0.55 8.42 7.96 3i21G1 LYS 148 HA 0.38 0.23 0.80 -0.75 4.32 4.98 3i21G1 LYS 148 HB2 0.07 -0.11 0.23 -0.04 1.87 2.02 3i21G1 LYS 148 HB3 0.08 0.11 -0.03 -0.04 1.79 1.91 3i21G1 LYS 148 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 3i21G1 LYS 148 HG3 -0.01 0.14 0.08 -0.04 1.46 1.63 3i21G1 LYS 148 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3i21G1 LYS 148 HD3 -0.08 -0.03 -0.20 -0.04 1.68 1.33 3i21G1 LYS 148 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 3i21G1 LYS 148 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 3i21G1 ALA 149 H -0.77 0.18 -0.21 -0.55 8.40 7.05 3i21G1 ALA 149 HA -0.42 0.13 0.41 -0.75 4.34 3.70 3i21G1 ALA 149 HB3 -0.61 0.01 0.13 -0.04 1.41 0.89 3i21G1 PHE 150 H -0.20 0.56 -0.08 -0.55 8.34 8.07 3i21G1 PHE 150 HA -0.38 0.10 0.72 -0.75 4.62 4.30 3i21G1 PHE 150 HB2 -0.11 0.04 -0.13 -0.04 3.15 2.91 3i21G1 PHE 150 HB3 -0.50 -0.04 0.03 -0.04 3.06 2.51 3i21G1 PHE 150 HD2 -0.43 0.02 -0.18 -0.04 7.28 6.65 3i21G1 PHE 150 HE2 -0.09 0.30 -0.22 -0.04 7.38 7.34 3i21G1 PHE 150 HZ -0.06 0.12 -0.11 -0.04 7.32 7.22 3i21G1 ALA 151 H 0.14 0.21 0.05 -0.55 8.40 8.25 3i21G1 ALA 151 HA 0.06 0.23 0.73 -0.75 4.34 4.62 3i21G1 ALA 151 HB3 0.07 0.03 0.06 -0.04 1.41 1.52