============================================================================= 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. HIS 4 0.900 4.827 37.021 2.438 -99.200 -91.000 PHE 31 1.000 -2.332 31.300 -0.898 -99.200 -91.000 TYR 57 0.840 23.063 25.757 -6.253 -99.200 -91.000 TYR 59 0.840 14.243 29.491 -3.498 -99.200 -91.000 PHE 67 1.000 26.267 27.579 3.554 -99.200 -91.000 PHE 81 1.000 29.956 43.113 23.676 -99.200 -91.000 HIS 101 0.900 19.423 28.058 24.959 -99.200 -91.000 TRP 112 1.040 34.576 29.740 14.124 -99.200 -91.000 TRP6 112 1.020 34.589 31.945 14.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4aA1 GLY 4 HA2 0.00 0.01 0.19 -0.51 4.01 3.71 1b4aA1 GLY 4 HA3 0.01 0.07 0.14 -0.51 4.01 3.72 1b4aA1 GLN 5 H 0.04 0.21 0.09 -0.55 8.47 8.27 1b4aA1 GLN 5 HA 0.07 0.07 0.27 -0.75 4.36 4.02 1b4aA1 GLN 5 HB2 0.10 0.04 0.11 -0.04 2.15 2.35 1b4aA1 GLN 5 HB3 0.16 0.01 0.13 -0.04 2.02 2.27 1b4aA1 GLN 5 HG2 0.21 0.04 -0.03 -0.04 2.40 2.58 1b4aA1 GLN 5 HG3 0.93 -0.01 -0.33 -0.04 2.39 2.94 1b4aA1 GLN 5 HE21 0.11 0.05 -0.00 -0.04 6.97 7.08 1b4aA1 GLN 5 HE22 0.12 -0.14 0.19 -0.04 7.69 7.82 1b4aA1 ARG 6 H 0.03 0.15 -0.23 -0.55 8.46 7.87 1b4aA1 ARG 6 HA -1.07 0.10 0.39 -0.75 4.34 3.00 1b4aA1 ARG 6 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1b4aA1 ARG 6 HB3 -0.22 0.01 -0.01 -0.04 1.80 1.54 1b4aA1 ARG 6 HG2 -0.50 -0.00 -0.05 -0.04 1.67 1.07 1b4aA1 ARG 6 HG3 -0.06 0.02 -0.06 -0.04 1.67 1.54 1b4aA1 ARG 6 HD2 -0.06 0.01 -0.14 -0.04 3.22 2.99 1b4aA1 ARG 6 HD3 -0.04 -0.05 -0.12 -0.04 3.22 2.97 1b4aA1 HIS 7 H -0.11 0.17 -0.14 -0.55 8.41 7.77 1b4aA1 HIS 7 HA -0.11 0.02 0.38 -0.75 4.63 4.17 1b4aA1 HIS 7 HB2 -0.04 0.11 0.09 -0.04 3.26 3.38 1b4aA1 HIS 7 HB3 -0.04 0.04 -0.01 -0.04 3.20 3.14 1b4aA1 HIS 7 HD2 -0.08 -0.06 -0.09 -0.04 6.97 6.69 1b4aA1 HIS 7 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.69 1b4aA1 ILE 8 H 0.01 0.56 -0.34 -0.55 8.25 7.94 1b4aA1 ILE 8 HA 0.01 0.05 0.45 -0.75 4.18 3.94 1b4aA1 ILE 8 HB 0.02 0.10 0.06 -0.04 1.89 2.03 1b4aA1 ILE 8 HG12 0.04 0.26 -0.12 -0.04 1.49 1.62 1b4aA1 ILE 8 HG13 0.03 -0.05 -0.13 -0.04 1.21 1.02 1b4aA1 ILE 8 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1b4aA1 ILE 8 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.79 1b4aA1 LYS 9 H -0.10 0.46 -0.16 -0.55 8.42 8.06 1b4aA1 LYS 9 HA -0.03 0.04 0.47 -0.75 4.32 4.05 1b4aA1 LYS 9 HB2 -0.27 0.18 0.23 -0.04 1.87 1.97 1b4aA1 LYS 9 HB3 -0.28 -0.01 0.00 -0.04 1.79 1.46 1b4aA1 LYS 9 HG2 0.06 -0.01 0.06 -0.04 1.46 1.53 1b4aA1 LYS 9 HG3 0.12 0.03 0.02 -0.04 1.46 1.59 1b4aA1 LYS 9 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1b4aA1 LYS 9 HD3 -0.04 -0.09 0.01 -0.04 1.68 1.51 1b4aA1 LYS 9 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1b4aA1 LYS 9 HE3 0.04 0.01 0.04 -0.04 2.99 3.03 1b4aA1 ILE 10 H -0.11 0.41 -0.23 -0.55 8.25 7.78 1b4aA1 ILE 10 HA -0.09 -0.01 0.38 -0.75 4.18 3.71 1b4aA1 ILE 10 HB -0.07 0.19 0.08 -0.04 1.89 2.05 1b4aA1 ILE 10 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.23 1b4aA1 ILE 10 HG13 -0.15 0.34 0.05 -0.04 1.21 1.40 1b4aA1 ILE 10 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.64 1b4aA1 ILE 10 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 1b4aA1 ARG 11 H -0.04 0.33 -0.41 -0.55 8.46 7.80 1b4aA1 ARG 11 HA -0.03 0.02 0.34 -0.75 4.34 3.92 1b4aA1 ARG 11 HB2 -0.01 0.22 0.16 -0.04 1.90 2.23 1b4aA1 ARG 11 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 1b4aA1 ARG 11 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.57 1b4aA1 ARG 11 HG3 -0.02 0.34 0.14 -0.04 1.67 2.09 1b4aA1 ARG 11 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1b4aA1 ARG 11 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1b4aA1 GLU 12 H -0.02 0.33 -0.24 -0.55 8.60 8.12 1b4aA1 GLU 12 HA -0.00 0.04 0.38 -0.75 4.29 3.95 1b4aA1 GLU 12 HB2 -0.00 0.08 0.17 -0.04 2.09 2.29 1b4aA1 GLU 12 HB3 -0.01 0.08 0.11 -0.04 1.99 2.14 1b4aA1 GLU 12 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1b4aA1 GLU 12 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1b4aA1 ILE 13 H -0.03 0.58 -0.08 -0.55 8.25 8.18 1b4aA1 ILE 13 HA -0.00 0.02 0.33 -0.75 4.18 3.78 1b4aA1 ILE 13 HB -0.04 0.03 0.14 -0.04 1.89 1.98 1b4aA1 ILE 13 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.38 1b4aA1 ILE 13 HG13 -0.04 0.51 0.11 -0.04 1.21 1.75 1b4aA1 ILE 13 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.67 1b4aA1 ILE 13 HD13 -0.05 -0.04 -0.18 -0.04 0.88 0.57 1b4aA1 ILE 14 H -0.02 0.63 -0.09 -0.55 8.25 8.22 1b4aA1 ILE 14 HA 0.02 -0.10 0.36 -0.75 4.18 3.71 1b4aA1 ILE 14 HB -0.00 0.10 0.00 -0.04 1.89 1.95 1b4aA1 ILE 14 HG12 -0.05 -0.11 -0.02 -0.04 1.49 1.26 1b4aA1 ILE 14 HG13 -0.06 -0.00 0.08 -0.04 1.21 1.18 1b4aA1 ILE 14 HG23 0.07 -0.03 -0.26 -0.04 0.93 0.67 1b4aA1 ILE 14 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 1b4aA1 MET 15 H 0.00 0.28 -0.42 -0.55 8.47 7.78 1b4aA1 MET 15 HA 0.02 0.10 0.72 -0.75 4.52 4.61 1b4aA1 MET 15 HB2 0.00 0.37 0.21 -0.04 2.15 2.69 1b4aA1 MET 15 HB3 0.01 -0.04 -0.06 -0.04 2.03 1.90 1b4aA1 MET 15 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 1b4aA1 MET 15 HG3 0.01 -0.07 0.01 -0.04 2.56 2.47 1b4aA1 MET 15 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 1b4aA1 SER 16 H 0.01 0.64 0.07 -0.55 8.46 8.63 1b4aA1 SER 16 HA 0.01 0.05 0.65 -0.75 4.49 4.45 1b4aA1 SER 16 HB2 0.01 0.13 0.09 -0.04 3.95 4.13 1b4aA1 SER 16 HB3 0.01 -0.10 0.07 -0.04 3.93 3.87 1b4aA1 ASN 17 H 0.01 0.34 -0.28 -0.55 8.53 8.06 1b4aA1 ASN 17 HA 0.01 0.12 0.67 -0.75 4.76 4.81 1b4aA1 ASN 17 HB2 0.01 0.17 -0.02 -0.04 2.88 3.00 1b4aA1 ASN 17 HB3 0.02 -0.18 0.01 -0.04 2.79 2.60 1b4aA1 ASN 17 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1b4aA1 ASN 17 HD22 0.01 -0.00 -0.11 -0.04 7.74 7.60 1b4aA1 ASP 18 H 0.02 0.12 0.03 -0.55 8.40 8.02 1b4aA1 ASP 18 HA 0.03 0.32 0.98 -0.75 4.63 5.20 1b4aA1 ASP 18 HB2 0.01 -0.03 0.15 -0.04 2.71 2.79 1b4aA1 ASP 18 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 1b4aA1 ILE 19 H 0.07 0.40 -0.05 -0.55 8.25 8.11 1b4aA1 ILE 19 HA 0.07 -0.01 0.60 -0.75 4.18 4.08 1b4aA1 ILE 19 HB 0.12 0.10 0.12 -0.04 1.89 2.19 1b4aA1 ILE 19 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.28 1b4aA1 ILE 19 HG13 0.04 -0.06 -0.17 -0.04 1.21 0.97 1b4aA1 ILE 19 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.88 1b4aA1 ILE 19 HD13 0.02 0.03 -0.31 -0.04 0.88 0.58 1b4aA1 GLU 20 H 0.07 0.09 0.26 -0.55 8.60 8.47 1b4aA1 GLU 20 HA 0.01 0.32 0.89 -0.75 4.29 4.75 1b4aA1 GLU 20 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1b4aA1 GLU 20 HB3 -0.01 0.17 0.11 -0.04 1.99 2.21 1b4aA1 GLU 20 HG2 0.01 0.16 0.02 -0.04 2.34 2.48 1b4aA1 GLU 20 HG3 0.03 -0.13 0.23 -0.04 2.34 2.42 1b4aA1 THR 21 H 0.12 0.02 0.10 -0.55 8.28 7.97 1b4aA1 THR 21 HA 0.15 0.34 0.90 -0.75 4.39 5.02 1b4aA1 THR 21 HB 0.06 -0.08 0.12 -0.04 4.32 4.38 1b4aA1 THR 21 HG23 0.04 0.05 -0.17 -0.04 1.22 1.11 1b4aA1 GLN 22 H 0.12 0.26 0.14 -0.55 8.47 8.45 1b4aA1 GLN 22 HA 0.01 0.16 0.38 -0.75 4.36 4.15 1b4aA1 GLN 22 HB2 0.08 0.12 0.09 -0.04 2.15 2.40 1b4aA1 GLN 22 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1b4aA1 GLN 22 HG2 -0.00 -0.07 -0.16 -0.04 2.40 2.13 1b4aA1 GLN 22 HG3 -0.04 0.04 -0.03 -0.04 2.39 2.32 1b4aA1 GLN 22 HE21 0.02 0.04 0.02 -0.04 6.97 7.00 1b4aA1 GLN 22 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 1b4aA1 ASP 23 H 0.04 0.13 -0.09 -0.55 8.40 7.94 1b4aA1 ASP 23 HA 0.01 0.09 0.41 -0.75 4.63 4.39 1b4aA1 ASP 23 HB2 0.03 -0.01 0.07 -0.04 2.71 2.75 1b4aA1 ASP 23 HB3 0.02 0.08 -0.00 -0.04 2.70 2.75 1b4aA1 GLU 24 H 0.04 0.07 -0.40 -0.55 8.60 7.77 1b4aA1 GLU 24 HA 0.02 0.09 0.37 -0.75 4.29 4.01 1b4aA1 GLU 24 HB2 0.04 -0.11 0.13 -0.04 2.09 2.12 1b4aA1 GLU 24 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 1b4aA1 GLU 24 HG2 0.02 0.05 0.00 -0.04 2.34 2.38 1b4aA1 GLU 24 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1b4aA1 LEU 25 H 0.01 0.30 -0.31 -0.55 8.37 7.82 1b4aA1 LEU 25 HA -0.03 0.08 0.42 -0.75 4.35 4.07 1b4aA1 LEU 25 HB2 -0.10 0.04 0.05 -0.04 1.64 1.58 1b4aA1 LEU 25 HB3 -0.08 0.11 0.13 -0.04 1.64 1.76 1b4aA1 LEU 25 HG -0.10 -0.04 -0.18 -0.04 1.64 1.28 1b4aA1 LEU 25 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.78 1b4aA1 LEU 25 HD23 -0.27 0.01 -0.07 -0.04 0.89 0.52 1b4aA1 VAL 26 H -0.01 0.54 -0.08 -0.55 8.24 8.14 1b4aA1 VAL 26 HA -0.01 0.02 0.34 -0.75 4.13 3.72 1b4aA1 VAL 26 HB 0.00 0.08 0.14 -0.04 2.12 2.30 1b4aA1 VAL 26 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1b4aA1 VAL 26 HG23 -0.01 0.08 -0.02 -0.04 0.95 0.96 1b4aA1 ASP 27 H 0.01 0.59 -0.19 -0.55 8.40 8.26 1b4aA1 ASP 27 HA 0.02 0.03 0.42 -0.75 4.63 4.34 1b4aA1 ASP 27 HB2 0.01 0.08 0.18 -0.04 2.71 2.94 1b4aA1 ASP 27 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.65 1b4aA1 ARG 28 H 0.00 0.51 -0.14 -0.55 8.46 8.28 1b4aA1 ARG 28 HA 0.02 0.03 0.42 -0.75 4.34 4.05 1b4aA1 ARG 28 HB2 -0.00 0.12 0.17 -0.04 1.90 2.15 1b4aA1 ARG 28 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 1b4aA1 ARG 28 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1b4aA1 ARG 28 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 1b4aA1 ARG 28 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1b4aA1 ARG 28 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1b4aA1 LEU 29 H -0.00 0.43 -0.34 -0.55 8.37 7.91 1b4aA1 LEU 29 HA 0.01 0.05 0.47 -0.75 4.35 4.13 1b4aA1 LEU 29 HB2 -0.01 0.11 0.16 -0.04 1.64 1.87 1b4aA1 LEU 29 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1b4aA1 LEU 29 HG -0.08 0.08 -0.02 -0.04 1.64 1.58 1b4aA1 LEU 29 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.64 1b4aA1 LEU 29 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 1b4aA1 ARG 30 H 0.04 0.47 -0.08 -0.55 8.46 8.33 1b4aA1 ARG 30 HA 0.08 0.25 0.51 -0.75 4.34 4.44 1b4aA1 ARG 30 HB2 0.03 0.10 0.21 -0.04 1.90 2.20 1b4aA1 ARG 30 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1b4aA1 ARG 30 HG2 0.04 -0.08 0.13 -0.04 1.67 1.72 1b4aA1 ARG 30 HG3 0.05 -0.01 0.16 -0.04 1.67 1.83 1b4aA1 ARG 30 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 1b4aA1 ARG 30 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 1b4aA1 GLU 31 H 0.04 0.45 -0.17 -0.55 8.60 8.37 1b4aA1 GLU 31 HA 0.03 0.04 0.46 -0.75 4.29 4.06 1b4aA1 GLU 31 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 1b4aA1 GLU 31 HB3 0.03 0.05 -0.02 -0.04 1.99 2.00 1b4aA1 GLU 31 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 1b4aA1 GLU 31 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1b4aA1 ALA 32 H 0.08 0.25 -0.45 -0.55 8.40 7.74 1b4aA1 ALA 32 HA 0.06 0.07 0.48 -0.75 4.34 4.20 1b4aA1 ALA 32 HB3 0.14 0.02 0.13 -0.04 1.41 1.65 1b4aA1 GLY 33 H 0.07 0.31 -0.76 -0.55 8.43 7.49 1b4aA1 GLY 33 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 1b4aA1 GLY 33 HA3 -0.04 0.12 0.66 -0.51 4.01 4.24 1b4aA1 PHE 34 H 0.22 0.54 0.04 -0.55 8.34 8.58 1b4aA1 PHE 34 HA -0.01 0.10 0.76 -0.75 4.62 4.72 1b4aA1 PHE 34 HB2 -0.00 0.27 0.07 -0.04 3.15 3.44 1b4aA1 PHE 34 HB3 -0.01 -0.13 -0.15 -0.04 3.06 2.74 1b4aA1 PHE 34 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.12 1b4aA1 PHE 34 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 1b4aA1 PHE 34 HZ -0.01 -0.09 -0.35 -0.04 7.32 6.82 1b4aA1 ASN 35 H 0.00 0.22 0.06 -0.55 8.53 8.26 1b4aA1 ASN 35 HA 0.04 0.11 0.56 -0.75 4.76 4.73 1b4aA1 ASN 35 HB2 -0.01 0.06 0.11 -0.04 2.88 3.00 1b4aA1 ASN 35 HB3 0.01 -0.04 0.22 -0.04 2.79 2.95 1b4aA1 ASN 35 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1b4aA1 ASN 35 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1b4aA1 VAL 36 H 0.07 0.36 0.14 -0.55 8.24 8.26 1b4aA1 VAL 36 HA 0.05 0.18 0.91 -0.75 4.13 4.52 1b4aA1 VAL 36 HB 0.03 -0.02 -0.06 -0.04 2.12 2.02 1b4aA1 VAL 36 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1b4aA1 VAL 36 HG23 0.05 0.07 -0.08 -0.04 0.95 0.95 1b4aA1 THR 37 H 0.02 0.09 0.19 -0.55 8.28 8.03 1b4aA1 THR 37 HA 0.01 0.26 0.73 -0.75 4.39 4.64 1b4aA1 THR 37 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1b4aA1 THR 37 HG23 0.01 0.06 -0.01 -0.04 1.22 1.25 1b4aA1 GLN 38 H 0.01 0.25 0.16 -0.55 8.47 8.34 1b4aA1 GLN 38 HA 0.00 0.10 0.37 -0.75 4.36 4.07 1b4aA1 GLN 38 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 1b4aA1 GLN 38 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 1b4aA1 GLN 38 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 1b4aA1 GLN 38 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 1b4aA1 GLN 38 HE21 0.01 0.07 0.01 -0.04 6.97 7.02 1b4aA1 GLN 38 HE22 0.01 -0.08 -0.02 -0.04 7.69 7.57 1b4aA1 ALA 39 H 0.01 0.05 -0.31 -0.55 8.40 7.60 1b4aA1 ALA 39 HA 0.01 0.15 0.43 -0.75 4.34 4.17 1b4aA1 ALA 39 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1b4aA1 THR 40 H 0.01 0.07 -0.12 -0.55 8.28 7.69 1b4aA1 THR 40 HA 0.01 0.12 0.43 -0.75 4.39 4.20 1b4aA1 THR 40 HB 0.01 0.02 0.14 -0.04 4.32 4.46 1b4aA1 THR 40 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 1b4aA1 VAL 41 H 0.00 0.42 -0.18 -0.55 8.24 7.93 1b4aA1 VAL 41 HA -0.02 0.05 0.36 -0.75 4.13 3.77 1b4aA1 VAL 41 HB -0.02 0.07 0.03 -0.04 2.12 2.16 1b4aA1 VAL 41 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.73 1b4aA1 VAL 41 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.84 1b4aA1 SER 42 H -0.00 0.34 -0.36 -0.55 8.46 7.89 1b4aA1 SER 42 HA -0.01 0.02 0.42 -0.75 4.49 4.16 1b4aA1 SER 42 HB2 0.00 0.18 0.23 -0.04 3.95 4.32 1b4aA1 SER 42 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 1b4aA1 ARG 43 H 0.00 0.38 -0.25 -0.55 8.46 8.04 1b4aA1 ARG 43 HA 0.01 0.07 0.51 -0.75 4.34 4.17 1b4aA1 ARG 43 HB2 0.01 0.07 0.16 -0.04 1.90 2.11 1b4aA1 ARG 43 HB3 0.03 0.06 0.08 -0.04 1.80 1.93 1b4aA1 ARG 43 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1b4aA1 ARG 43 HG3 0.01 0.00 0.07 -0.04 1.67 1.71 1b4aA1 ARG 43 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1b4aA1 ARG 43 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1b4aA1 ASP 44 H 0.02 0.48 -0.11 -0.55 8.40 8.23 1b4aA1 ASP 44 HA 0.07 0.01 0.38 -0.75 4.63 4.33 1b4aA1 ASP 44 HB2 -0.02 0.13 0.17 -0.04 2.71 2.95 1b4aA1 ASP 44 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.58 1b4aA1 ILE 45 H -0.06 0.51 -0.24 -0.55 8.25 7.92 1b4aA1 ILE 45 HA -0.13 -0.00 0.32 -0.75 4.18 3.62 1b4aA1 ILE 45 HB -0.03 0.14 0.04 -0.04 1.89 2.00 1b4aA1 ILE 45 HG12 -0.12 0.10 0.13 -0.04 1.49 1.56 1b4aA1 ILE 45 HG13 -0.06 -0.07 0.08 -0.04 1.21 1.11 1b4aA1 ILE 45 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1b4aA1 ILE 45 HD13 -0.32 -0.04 -0.06 -0.04 0.88 0.42 1b4aA1 LYS 46 H -0.03 0.28 -0.37 -0.55 8.42 7.74 1b4aA1 LYS 46 HA -0.01 0.07 0.48 -0.75 4.32 4.11 1b4aA1 LYS 46 HB2 -0.00 0.06 0.19 -0.04 1.87 2.07 1b4aA1 LYS 46 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 1b4aA1 LYS 46 HG2 -0.00 0.02 0.08 -0.04 1.46 1.51 1b4aA1 LYS 46 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1b4aA1 LYS 46 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1b4aA1 LYS 46 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1b4aA1 LYS 46 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1b4aA1 LYS 46 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1b4aA1 GLU 47 H -0.04 0.61 0.04 -0.55 8.60 8.67 1b4aA1 GLU 47 HA -0.02 0.02 0.40 -0.75 4.29 3.94 1b4aA1 GLU 47 HB2 -0.12 0.02 0.15 -0.04 2.09 2.09 1b4aA1 GLU 47 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1b4aA1 GLU 47 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1b4aA1 GLU 47 HG3 0.02 0.47 0.03 -0.04 2.34 2.82 1b4aA1 MET 48 H -0.17 0.66 -0.11 -0.55 8.47 8.31 1b4aA1 MET 48 HA -0.14 0.08 0.55 -0.75 4.52 4.25 1b4aA1 MET 48 HB2 -0.16 0.00 0.00 -0.04 2.15 1.95 1b4aA1 MET 48 HB3 -0.15 -0.05 0.10 -0.04 2.03 1.89 1b4aA1 MET 48 HG2 -0.54 -0.04 -0.01 -0.04 2.63 2.00 1b4aA1 MET 48 HG3 -0.56 0.12 0.07 -0.04 2.56 2.15 1b4aA1 MET 48 HE3 -0.10 -0.01 -0.02 -0.04 2.10 1.92 1b4aA1 GLN 49 H -0.05 0.27 -0.78 -0.55 8.47 7.36 1b4aA1 GLN 49 HA -0.01 0.06 0.36 -0.75 4.36 4.01 1b4aA1 GLN 49 HB2 -0.01 -0.07 0.25 -0.04 2.15 2.29 1b4aA1 GLN 49 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 1b4aA1 GLN 49 HG2 -0.03 0.14 -0.47 -0.04 2.40 2.00 1b4aA1 GLN 49 HG3 -0.03 0.15 -0.45 -0.04 2.39 2.02 1b4aA1 GLN 49 HE21 -0.01 -0.07 -0.00 -0.04 6.97 6.85 1b4aA1 GLN 49 HE22 -0.01 0.08 -0.00 -0.04 7.69 7.72 1b4aA1 LEU 50 H -0.02 0.32 -0.08 -0.55 8.37 8.04 1b4aA1 LEU 50 HA 0.03 0.06 0.52 -0.75 4.35 4.21 1b4aA1 LEU 50 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1b4aA1 LEU 50 HB3 0.20 -0.01 -0.01 -0.04 1.64 1.79 1b4aA1 LEU 50 HG 0.00 0.07 -0.05 -0.04 1.64 1.63 1b4aA1 LEU 50 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.72 1b4aA1 LEU 50 HD23 -0.29 -0.05 -0.06 -0.04 0.89 0.45 1b4aA1 VAL 51 H 0.10 0.71 0.30 -0.55 8.24 8.80 1b4aA1 VAL 51 HA 0.03 0.18 0.87 -0.75 4.13 4.47 1b4aA1 VAL 51 HB 0.02 -0.06 0.01 -0.04 2.12 2.05 1b4aA1 VAL 51 HG13 0.04 0.04 -0.25 -0.04 0.97 0.75 1b4aA1 VAL 51 HG23 0.05 -0.01 -0.35 -0.04 0.95 0.59 1b4aA1 LYS 52 H -0.08 0.18 0.10 -0.55 8.42 8.07 1b4aA1 LYS 52 HA -0.21 0.37 1.01 -0.75 4.32 4.73 1b4aA1 LYS 52 HB2 -0.24 -0.05 0.15 -0.04 1.87 1.69 1b4aA1 LYS 52 HB3 -0.25 0.02 -0.03 -0.04 1.79 1.49 1b4aA1 LYS 52 HG2 -0.22 -0.06 -0.19 -0.04 1.46 0.95 1b4aA1 LYS 52 HG3 -0.28 -0.04 -0.05 -0.04 1.46 1.06 1b4aA1 LYS 52 HD2 -0.85 0.21 -0.15 -0.04 1.69 0.86 1b4aA1 LYS 52 HD3 -1.10 -0.09 -0.19 -0.04 1.68 0.26 1b4aA1 LYS 52 HE2 -0.23 -0.05 -0.08 -0.04 2.99 2.58 1b4aA1 LYS 52 HE3 -0.39 0.13 -0.20 -0.04 2.99 2.48 1b4aA1 VAL 53 H -0.07 0.41 0.05 -0.55 8.24 8.08 1b4aA1 VAL 53 HA -0.23 0.24 1.02 -0.75 4.13 4.41 1b4aA1 VAL 53 HB -0.02 0.09 -0.03 -0.04 2.12 2.12 1b4aA1 VAL 53 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.67 1b4aA1 VAL 53 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.69 1b4aA1 PRO 54 HA -0.02 0.12 0.46 -0.51 4.44 4.48 1b4aA1 PRO 54 HB2 -0.03 0.14 -0.01 -0.04 2.28 2.34 1b4aA1 PRO 54 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 1b4aA1 PRO 54 HG2 -0.06 0.04 0.10 -0.04 2.03 2.06 1b4aA1 PRO 54 HG3 -0.32 0.02 0.08 -0.04 2.03 1.77 1b4aA1 PRO 54 HD2 -0.30 0.05 0.20 -0.04 3.68 3.59 1b4aA1 PRO 54 HD3 -0.55 0.18 0.20 -0.04 3.65 3.44 1b4aA1 MET 55 H -0.06 0.56 0.25 -0.55 8.47 8.67 1b4aA1 MET 55 HA -0.01 0.17 0.57 -0.75 4.52 4.49 1b4aA1 MET 55 HB2 -0.06 0.00 0.07 -0.04 2.15 2.12 1b4aA1 MET 55 HB3 -0.03 -0.25 0.19 -0.04 2.03 1.90 1b4aA1 MET 55 HG2 -0.01 0.05 0.01 -0.04 2.63 2.64 1b4aA1 MET 55 HG3 -0.02 0.08 -0.06 -0.04 2.56 2.52 1b4aA1 MET 55 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 1b4aA1 ALA 56 H -0.02 0.10 0.12 -0.55 8.40 8.05 1b4aA1 ALA 56 HA -0.01 0.17 0.39 -0.75 4.34 4.14 1b4aA1 ALA 56 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1b4aA1 ASN 57 H -0.04 -0.01 -0.02 -0.55 8.53 7.92 1b4aA1 ASN 57 HA -0.03 0.13 0.36 -0.75 4.76 4.46 1b4aA1 ASN 57 HB2 -0.06 0.04 -0.04 -0.04 2.88 2.78 1b4aA1 ASN 57 HB3 -0.04 0.04 0.09 -0.04 2.79 2.84 1b4aA1 ASN 57 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 1b4aA1 ASN 57 HD22 -0.04 0.06 0.03 -0.04 7.74 7.75 1b4aA1 GLY 58 H -0.09 -0.00 -0.16 -0.55 8.43 7.63 1b4aA1 GLY 58 HA2 -0.06 0.10 0.23 -0.51 4.01 3.77 1b4aA1 GLY 58 HA3 -0.08 0.18 0.77 -0.51 4.01 4.37 1b4aA1 ARG 59 H -0.16 -0.14 0.05 -0.55 8.46 7.66 1b4aA1 ARG 59 HA -0.64 0.14 0.54 -0.75 4.34 3.63 1b4aA1 ARG 59 HB2 -0.15 -0.12 0.08 -0.04 1.90 1.66 1b4aA1 ARG 59 HB3 -0.20 0.10 -0.03 -0.04 1.80 1.63 1b4aA1 ARG 59 HG2 -0.22 0.04 0.05 -0.04 1.67 1.49 1b4aA1 ARG 59 HG3 -0.21 0.02 -0.04 -0.04 1.67 1.40 1b4aA1 ARG 59 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 1b4aA1 ARG 59 HD3 -0.09 -0.00 -0.02 -0.04 3.22 3.07 1b4aA1 TYR 60 H -0.68 0.15 0.16 -0.55 8.29 7.36 1b4aA1 TYR 60 HA -0.11 0.26 0.90 -0.75 4.56 4.86 1b4aA1 TYR 60 HB2 -0.18 0.03 -0.07 -0.04 3.06 2.80 1b4aA1 TYR 60 HB3 -0.17 0.04 -0.24 -0.04 2.98 2.58 1b4aA1 TYR 60 HD2 -0.12 0.03 -0.08 -0.04 7.15 6.94 1b4aA1 TYR 60 HE2 -0.07 0.00 0.01 -0.04 6.85 6.75 1b4aA1 LYS 61 H -0.01 0.63 0.24 -0.55 8.42 8.73 1b4aA1 LYS 61 HA -0.02 0.13 0.67 -0.75 4.32 4.35 1b4aA1 LYS 61 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 1b4aA1 LYS 61 HB3 -0.00 -0.12 -0.11 -0.04 1.79 1.52 1b4aA1 LYS 61 HG2 -0.01 -0.08 -0.06 -0.04 1.46 1.27 1b4aA1 LYS 61 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.29 1b4aA1 LYS 61 HD2 0.03 0.17 -0.01 -0.04 1.69 1.84 1b4aA1 LYS 61 HD3 0.03 -0.01 0.09 -0.04 1.68 1.75 1b4aA1 LYS 61 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1b4aA1 LYS 61 HE3 0.00 -0.10 -0.07 -0.04 2.99 2.78 1b4aA1 TYR 62 H 0.14 0.18 0.29 -0.55 8.29 8.35 1b4aA1 TYR 62 HA -0.00 0.27 1.03 -0.75 4.56 5.10 1b4aA1 TYR 62 HB2 -0.00 -0.04 0.17 -0.04 3.06 3.14 1b4aA1 TYR 62 HB3 -0.01 -0.00 0.01 -0.04 2.98 2.93 1b4aA1 TYR 62 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.99 1b4aA1 TYR 62 HE2 -0.01 -0.10 -0.34 -0.04 6.85 6.37 1b4aA1 SER 63 H 0.19 0.63 0.43 -0.55 8.46 9.16 1b4aA1 SER 63 HA 0.07 0.16 0.69 -0.75 4.49 4.65 1b4aA1 SER 63 HB2 0.04 0.01 -0.29 -0.04 3.95 3.68 1b4aA1 SER 63 HB3 0.05 -0.02 -0.14 -0.04 3.93 3.78 1b4aA1 LEU 64 H 0.03 0.11 0.15 -0.55 8.37 8.12 1b4aA1 LEU 64 HA 0.02 0.26 0.82 -0.75 4.35 4.69 1b4aA1 LEU 64 HB2 0.01 -0.13 0.03 -0.04 1.64 1.50 1b4aA1 LEU 64 HB3 -0.01 0.13 0.14 -0.04 1.64 1.86 1b4aA1 LEU 64 HG 0.00 0.01 -0.17 -0.04 1.64 1.43 1b4aA1 LEU 64 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1b4aA1 LEU 64 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 1b4aA1 PRO 65 HA 0.02 0.11 0.43 -0.51 4.44 4.48 1b4aA1 PRO 65 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.25 1b4aA1 PRO 65 HB3 0.00 0.15 0.15 -0.04 2.02 2.28 1b4aA1 PRO 65 HG2 -0.01 -0.07 0.02 -0.04 2.03 1.93 1b4aA1 PRO 65 HG3 -0.02 0.16 0.07 -0.04 2.03 2.20 1b4aA1 PRO 65 HD2 -0.01 -0.04 0.21 -0.04 3.68 3.80 1b4aA1 PRO 65 HD3 -0.01 0.41 0.08 -0.04 3.65 4.09 1b4aA1 SER 66 H 0.00 -0.03 -0.63 -0.55 8.46 7.25 1b4aA1 SER 66 HA -0.00 0.19 0.51 -0.75 4.49 4.44 1b4aA1 SER 66 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1b4aA1 SER 66 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 1b4aA1 ASP 67 H 0.02 0.47 -0.37 -0.55 8.40 7.98 1b4aA1 ASP 67 HA 0.02 0.04 0.58 -0.75 4.63 4.51 1b4aA1 ASP 67 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 1b4aA1 ASP 67 HB3 0.06 -0.01 0.12 -0.04 2.70 2.82 1b4aA1 GLN 68 H 0.01 0.17 0.19 -0.55 8.47 8.29 1b4aA1 GLN 68 HA -0.01 0.12 0.29 -0.75 4.36 4.01 1b4aA1 GLN 68 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 1b4aA1 GLN 68 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1b4aA1 GLN 68 HG2 -0.02 0.09 0.01 -0.04 2.40 2.45 1b4aA1 GLN 68 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.41 1b4aA1 GLN 68 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.87 1b4aA1 GLN 68 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1b4aA1 ARG 69 H 0.04 -0.09 -0.97 -0.55 8.46 6.89 1b4aA1 ARG 69 HA 0.04 0.17 0.68 -0.75 4.34 4.47 1b4aA1 ARG 69 HB2 0.12 -0.09 0.06 -0.04 1.90 1.95 1b4aA1 ARG 69 HB3 0.13 0.04 -0.03 -0.04 1.80 1.89 1b4aA1 ARG 69 HG2 0.05 0.04 -0.07 -0.04 1.67 1.64 1b4aA1 ARG 69 HG3 0.04 -0.12 -0.07 -0.04 1.67 1.47 1b4aA1 ARG 69 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1b4aA1 ARG 69 HD3 0.06 0.02 -0.04 -0.04 3.22 3.22 1b4aA1 PHE 70 H 0.17 0.07 0.03 -0.55 8.34 8.05 1b4aA1 PHE 70 HA 0.00 0.17 0.76 -0.75 4.62 4.80 1b4aA1 PHE 70 HB2 0.00 -0.04 0.04 -0.04 3.15 3.12 1b4aA1 PHE 70 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 1b4aA1 PHE 70 HD2 0.00 0.00 -0.02 -0.04 7.28 7.23 1b4aA1 PHE 70 HE2 0.01 0.00 0.04 -0.04 7.38 7.39 1b4aA1 PHE 70 HZ 0.02 -0.01 0.04 -0.04 7.32 7.32 1b4aA1 ASN 71 H -0.36 0.09 0.14 -0.55 8.53 7.86 1b4aA1 ASN 71 HA -0.10 -0.06 0.37 -0.75 4.76 4.21 1b4aA1 ASN 71 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1b4aA1 ASN 71 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 1b4aA1 ASN 71 HD21 0.13 0.01 -0.06 -0.04 7.03 7.07 1b4aA1 ASN 71 HD22 0.08 -0.02 -0.01 -0.04 7.74 7.75 1b4aA1 PRO 72 HA -0.07 0.11 0.32 -0.51 4.44 4.28 1b4aA1 PRO 72 HB2 -0.14 0.04 -0.13 -0.04 2.28 2.01 1b4aA1 PRO 72 HB3 -0.10 0.16 -0.09 -0.04 2.02 1.95 1b4aA1 PRO 72 HG2 -0.13 -0.08 -0.00 -0.04 2.03 1.78 1b4aA1 PRO 72 HG3 -0.15 0.26 -0.09 -0.04 2.03 2.01 1b4aA1 PRO 72 HD2 -0.22 -0.07 0.11 -0.04 3.68 3.46 1b4aA1 PRO 72 HD3 -0.18 0.26 -0.47 -0.04 3.65 3.21 1b4aA1 LEU 73 H -0.08 0.13 -0.21 -0.55 8.37 7.66 1b4aA1 LEU 73 HA -0.07 0.10 0.33 -0.75 4.35 3.96 1b4aA1 LEU 73 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.67 1b4aA1 LEU 73 HB3 0.02 0.04 -0.08 -0.04 1.64 1.58 1b4aA1 LEU 73 HG 0.07 0.01 0.01 -0.04 1.64 1.69 1b4aA1 LEU 73 HD13 0.23 0.01 -0.00 -0.04 0.93 1.12 1b4aA1 LEU 73 HD23 0.14 0.01 -0.04 -0.04 0.89 0.95 1b4aA1 GLN 74 H -0.02 0.11 -0.24 -0.55 8.47 7.77 1b4aA1 GLN 74 HA -0.00 0.06 0.42 -0.75 4.36 4.08 1b4aA1 GLN 74 HB2 -0.01 0.20 0.15 -0.04 2.15 2.45 1b4aA1 GLN 74 HB3 -0.00 0.03 0.00 -0.04 2.02 2.01 1b4aA1 GLN 74 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1b4aA1 GLN 74 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 1b4aA1 GLN 74 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1b4aA1 GLN 74 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1b4aA1 LYS 75 H -0.03 0.42 -0.18 -0.55 8.42 8.07 1b4aA1 LYS 75 HA -0.02 0.03 0.38 -0.75 4.32 3.96 1b4aA1 LYS 75 HB2 -0.05 0.04 -0.02 -0.04 1.87 1.80 1b4aA1 LYS 75 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.74 1b4aA1 LYS 75 HG2 -0.02 0.08 0.19 -0.04 1.46 1.66 1b4aA1 LYS 75 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 1b4aA1 LYS 75 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.49 1b4aA1 LYS 75 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1b4aA1 LYS 75 HE2 0.01 -0.11 -0.00 -0.04 2.99 2.84 1b4aA1 LYS 75 HE3 -0.01 0.02 -0.22 -0.04 2.99 2.74 1b4aA1 LEU 76 H -0.05 0.50 -0.28 -0.55 8.37 7.99 1b4aA1 LEU 76 HA -0.05 -0.03 0.41 -0.75 4.35 3.93 1b4aA1 LEU 76 HB2 -0.10 0.21 0.13 -0.04 1.64 1.84 1b4aA1 LEU 76 HB3 -0.06 0.07 0.03 -0.04 1.64 1.64 1b4aA1 LEU 76 HG -0.14 -0.03 -0.12 -0.04 1.64 1.31 1b4aA1 LEU 76 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.60 1b4aA1 LEU 76 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1b4aA1 LYS 77 H -0.02 0.55 -0.07 -0.55 8.42 8.33 1b4aA1 LYS 77 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1b4aA1 LYS 77 HB2 -0.00 0.08 0.24 -0.04 1.87 2.15 1b4aA1 LYS 77 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1b4aA1 LYS 77 HG2 -0.00 0.04 0.13 -0.04 1.46 1.58 1b4aA1 LYS 77 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1b4aA1 LYS 77 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1b4aA1 LYS 77 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 1b4aA1 LYS 77 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1b4aA1 LYS 77 HE3 -0.01 0.23 0.12 -0.04 2.99 3.30 1b4aA1 ARG 78 H -0.01 0.52 -0.17 -0.55 8.46 8.25 1b4aA1 ARG 78 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1b4aA1 ARG 78 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 1b4aA1 ARG 78 HB3 -0.01 -0.04 -0.06 -0.04 1.80 1.66 1b4aA1 ARG 78 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.59 1b4aA1 ARG 78 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1b4aA1 ARG 78 HD2 -0.01 0.27 -0.13 -0.04 3.22 3.31 1b4aA1 ARG 78 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 1b4aA1 ALA 79 H -0.01 0.61 -0.12 -0.55 8.40 8.33 1b4aA1 ALA 79 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1b4aA1 ALA 79 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1b4aA1 LEU 80 H 0.01 0.81 -0.03 -0.55 8.37 8.60 1b4aA1 LEU 80 HA 0.09 -0.10 0.38 -0.75 4.35 3.96 1b4aA1 LEU 80 HB2 0.00 0.31 0.15 -0.04 1.64 2.06 1b4aA1 LEU 80 HB3 -0.02 0.07 -0.07 -0.04 1.64 1.59 1b4aA1 LEU 80 HG 0.07 -0.04 -0.06 -0.04 1.64 1.56 1b4aA1 LEU 80 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.90 1b4aA1 LEU 80 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1b4aA1 VAL 81 H 0.00 0.58 -0.13 -0.55 8.24 8.14 1b4aA1 VAL 81 HA 0.00 -0.02 0.34 -0.75 4.13 3.69 1b4aA1 VAL 81 HB -0.00 -0.09 0.11 -0.04 2.12 2.10 1b4aA1 VAL 81 HG13 -0.02 0.09 0.13 -0.04 0.97 1.12 1b4aA1 VAL 81 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 1b4aA1 ASP 82 H 0.03 0.25 -0.66 -0.55 8.40 7.47 1b4aA1 ASP 82 HA 0.03 0.12 0.80 -0.75 4.63 4.83 1b4aA1 ASP 82 HB2 0.02 0.06 0.19 -0.04 2.71 2.93 1b4aA1 ASP 82 HB3 0.02 -0.11 0.04 -0.04 2.70 2.61 1b4aA1 VAL 83 H 0.06 0.55 0.20 -0.55 8.24 8.49 1b4aA1 VAL 83 HA 0.03 0.19 0.95 -0.75 4.13 4.55 1b4aA1 VAL 83 HB 0.01 -0.23 0.13 -0.04 2.12 1.99 1b4aA1 VAL 83 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1b4aA1 VAL 83 HG23 0.04 0.07 -0.15 -0.04 0.95 0.87 1b4aA1 PHE 84 H 0.19 0.62 0.13 -0.55 8.34 8.73 1b4aA1 PHE 84 HA -0.00 -0.05 0.41 -0.75 4.62 4.23 1b4aA1 PHE 84 HB2 0.00 -0.06 0.10 -0.04 3.15 3.15 1b4aA1 PHE 84 HB3 0.00 0.11 0.02 -0.04 3.06 3.15 1b4aA1 PHE 84 HD2 0.00 0.01 -0.25 -0.04 7.28 7.00 1b4aA1 PHE 84 HE2 0.01 0.00 -0.21 -0.04 7.38 7.14 1b4aA1 PHE 84 HZ 0.01 -0.08 -0.12 -0.04 7.32 7.09 1b4aA1 ILE 85 H -0.88 0.24 0.33 -0.55 8.25 7.38 1b4aA1 ILE 85 HA -0.14 0.19 0.85 -0.75 4.18 4.32 1b4aA1 ILE 85 HB -0.24 -0.03 -0.08 -0.04 1.89 1.49 1b4aA1 ILE 85 HG12 -0.10 0.18 -0.40 -0.04 1.49 1.13 1b4aA1 ILE 85 HG13 -0.08 -0.05 -0.38 -0.04 1.21 0.67 1b4aA1 ILE 85 HG23 -0.11 -0.03 -0.15 -0.04 0.93 0.60 1b4aA1 ILE 85 HD13 -0.03 0.03 -0.05 -0.04 0.88 0.78 1b4aA1 LYS 86 H -0.65 0.37 0.37 -0.55 8.42 7.96 1b4aA1 LYS 86 HA -0.33 0.15 0.54 -0.75 4.32 3.93 1b4aA1 LYS 86 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.88 1b4aA1 LYS 86 HB3 -0.12 0.16 -0.11 -0.04 1.79 1.68 1b4aA1 LYS 86 HG2 -0.15 -0.05 -0.05 -0.04 1.46 1.17 1b4aA1 LYS 86 HG3 -0.11 -0.03 -0.18 -0.04 1.46 1.10 1b4aA1 LYS 86 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.59 1b4aA1 LYS 86 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1b4aA1 LYS 86 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 1b4aA1 LYS 86 HE3 -0.03 0.01 -0.14 -0.04 2.99 2.79 1b4aA1 LEU 87 H 0.06 0.28 0.21 -0.55 8.37 8.38 1b4aA1 LEU 87 HA 0.01 0.25 1.06 -0.75 4.35 4.92 1b4aA1 LEU 87 HB2 0.38 0.00 -0.11 -0.04 1.64 1.87 1b4aA1 LEU 87 HB3 0.23 -0.01 0.10 -0.04 1.64 1.92 1b4aA1 LEU 87 HG 0.09 0.00 -0.18 -0.04 1.64 1.52 1b4aA1 LEU 87 HD13 0.09 0.02 -0.12 -0.04 0.93 0.89 1b4aA1 LEU 87 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.94 1b4aA1 ASP 88 H 0.02 0.64 0.38 -0.55 8.40 8.90 1b4aA1 ASP 88 HA 0.03 0.18 0.86 -0.75 4.63 4.95 1b4aA1 ASP 88 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 1b4aA1 ASP 88 HB3 0.01 -0.03 0.13 -0.04 2.70 2.78 1b4aA1 GLY 89 H 0.02 0.29 0.24 -0.55 8.43 8.43 1b4aA1 GLY 89 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 1b4aA1 GLY 89 HA3 0.02 0.16 0.48 -0.51 4.01 4.16 1b4aA1 THR 90 H 0.01 0.52 0.20 -0.55 8.28 8.47 1b4aA1 THR 90 HA 0.01 0.09 0.66 -0.75 4.39 4.40 1b4aA1 THR 90 HB 0.01 0.10 -0.07 -0.04 4.32 4.31 1b4aA1 THR 90 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 1b4aA1 GLY 91 H 0.01 0.15 0.14 -0.55 8.43 8.19 1b4aA1 GLY 91 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 1b4aA1 GLY 91 HA3 0.01 0.04 0.48 -0.51 4.01 4.02 1b4aA1 ASN 92 H 0.01 0.16 0.20 -0.55 8.53 8.36 1b4aA1 ASN 92 HA 0.02 0.15 0.67 -0.75 4.76 4.84 1b4aA1 ASN 92 HB2 0.02 0.15 -0.10 -0.04 2.88 2.91 1b4aA1 ASN 92 HB3 0.01 -0.17 -0.27 -0.04 2.79 2.32 1b4aA1 ASN 92 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1b4aA1 ASN 92 HD22 0.02 0.55 0.06 -0.04 7.74 8.33 1b4aA1 LEU 93 H 0.02 0.46 -0.19 -0.55 8.37 8.11 1b4aA1 LEU 93 HA 0.02 0.29 1.09 -0.75 4.35 5.00 1b4aA1 LEU 93 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1b4aA1 LEU 93 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 1b4aA1 LEU 93 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1b4aA1 LEU 93 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1b4aA1 LEU 93 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1b4aA1 LEU 94 H 0.02 0.51 0.35 -0.55 8.37 8.70 1b4aA1 LEU 94 HA 0.03 0.21 1.09 -0.75 4.35 4.92 1b4aA1 LEU 94 HB2 0.04 0.03 0.15 -0.04 1.64 1.82 1b4aA1 LEU 94 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 1b4aA1 LEU 94 HG 0.06 -0.00 -0.09 -0.04 1.64 1.56 1b4aA1 LEU 94 HD13 0.04 0.03 -0.20 -0.04 0.93 0.76 1b4aA1 LEU 94 HD23 0.06 0.04 -0.10 -0.04 0.89 0.84 1b4aA1 VAL 95 H 0.02 0.80 0.30 -0.55 8.24 8.81 1b4aA1 VAL 95 HA 0.00 0.21 1.01 -0.75 4.13 4.60 1b4aA1 VAL 95 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 1b4aA1 VAL 95 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 1b4aA1 VAL 95 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 1b4aA1 LEU 96 H 0.00 0.70 0.33 -0.55 8.37 8.86 1b4aA1 LEU 96 HA -0.02 0.24 1.15 -0.75 4.35 4.96 1b4aA1 LEU 96 HB2 0.06 -0.00 -0.00 -0.04 1.64 1.65 1b4aA1 LEU 96 HB3 0.02 0.04 0.17 -0.04 1.64 1.82 1b4aA1 LEU 96 HG 0.01 -0.09 -0.29 -0.04 1.64 1.23 1b4aA1 LEU 96 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1b4aA1 LEU 96 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.82 1b4aA1 ARG 97 H -0.16 0.79 0.44 -0.55 8.46 8.97 1b4aA1 ARG 97 HA -0.07 0.22 1.09 -0.75 4.34 4.83 1b4aA1 ARG 97 HB2 -0.10 -0.05 0.05 -0.04 1.90 1.77 1b4aA1 ARG 97 HB3 -0.17 -0.12 0.15 -0.04 1.80 1.62 1b4aA1 ARG 97 HG2 -0.08 -0.01 -0.02 -0.04 1.67 1.52 1b4aA1 ARG 97 HG3 -0.07 0.22 0.18 -0.04 1.67 1.96 1b4aA1 ARG 97 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.04 1b4aA1 ARG 97 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.03 1b4aA1 THR 98 H -0.06 0.57 0.31 -0.55 8.28 8.55 1b4aA1 THR 98 HA -0.10 0.32 0.94 -0.75 4.39 4.80 1b4aA1 THR 98 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 1b4aA1 THR 98 HG23 -0.01 0.00 -0.43 -0.04 1.22 0.74 1b4aA1 LEU 99 H -0.01 0.32 0.22 -0.55 8.37 8.35 1b4aA1 LEU 99 HA -0.02 0.06 0.45 -0.75 4.35 4.09 1b4aA1 LEU 99 HB2 0.00 -0.07 0.13 -0.04 1.64 1.66 1b4aA1 LEU 99 HB3 -0.00 0.04 0.06 -0.04 1.64 1.69 1b4aA1 LEU 99 HG 0.00 0.15 0.12 -0.04 1.64 1.87 1b4aA1 LEU 99 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 1b4aA1 LEU 99 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 1b4aA1 PRO 100 HA -0.01 -0.11 0.43 -0.51 4.44 4.24 1b4aA1 PRO 100 HB2 -0.00 0.05 0.08 -0.04 2.28 2.36 1b4aA1 PRO 100 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 1b4aA1 PRO 100 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 1b4aA1 PRO 100 HG3 -0.01 0.02 0.12 -0.04 2.03 2.11 1b4aA1 PRO 100 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 1b4aA1 PRO 100 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 1b4aA1 GLY 101 H 0.00 0.06 0.04 -0.55 8.43 7.98 1b4aA1 GLY 101 HA2 0.02 -0.03 0.45 -0.51 4.01 3.93 1b4aA1 GLY 101 HA3 0.01 0.08 0.48 -0.51 4.01 4.07 1b4aA1 ASN 102 H 0.01 0.26 0.05 -0.55 8.53 8.30 1b4aA1 ASN 102 HA 0.01 0.18 0.93 -0.75 4.76 5.13 1b4aA1 ASN 102 HB2 0.00 0.12 -0.04 -0.04 2.88 2.92 1b4aA1 ASN 102 HB3 0.00 -0.07 0.04 -0.04 2.79 2.72 1b4aA1 ASN 102 HD21 0.00 0.01 -0.25 -0.04 7.03 6.75 1b4aA1 ASN 102 HD22 -0.00 0.31 -0.74 -0.04 7.74 7.26 1b4aA1 ALA 103 H 0.02 0.34 0.04 -0.55 8.40 8.25 1b4aA1 ALA 103 HA 0.01 0.09 0.15 -0.75 4.34 3.84 1b4aA1 ALA 103 HB3 0.01 0.03 -0.43 -0.04 1.41 0.98 1b4aA1 HIS 104 H 0.12 0.19 -0.24 -0.55 8.41 7.94 1b4aA1 HIS 104 HA -0.02 0.03 0.33 -0.75 4.63 4.22 1b4aA1 HIS 104 HB2 -0.01 0.09 0.05 -0.04 3.26 3.35 1b4aA1 HIS 104 HB3 -0.01 0.01 0.00 -0.04 3.20 3.16 1b4aA1 HIS 104 HD2 -0.02 -0.07 0.03 -0.04 6.97 6.86 1b4aA1 HIS 104 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.69 1b4aA1 ALA 105 H -0.00 0.16 -0.31 -0.55 8.40 7.70 1b4aA1 ALA 105 HA -0.16 0.04 0.33 -0.75 4.34 3.80 1b4aA1 ALA 105 HB3 -0.05 0.07 0.06 -0.04 1.41 1.45 1b4aA1 ILE 106 H -0.01 0.41 -0.23 -0.55 8.25 7.87 1b4aA1 ILE 106 HA -0.03 0.03 0.35 -0.75 4.18 3.77 1b4aA1 ILE 106 HB 0.00 0.10 -0.01 -0.04 1.89 1.94 1b4aA1 ILE 106 HG12 0.00 0.23 0.01 -0.04 1.49 1.69 1b4aA1 ILE 106 HG13 0.02 -0.03 -0.15 -0.04 1.21 1.01 1b4aA1 ILE 106 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1b4aA1 ILE 106 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 1b4aA1 GLY 107 H 0.02 0.49 -0.25 -0.55 8.43 8.15 1b4aA1 GLY 107 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1b4aA1 GLY 107 HA3 0.04 0.03 0.22 -0.51 4.01 3.79 1b4aA1 VAL 108 H -0.02 0.56 -0.19 -0.55 8.24 8.04 1b4aA1 VAL 108 HA -0.02 0.02 0.42 -0.75 4.13 3.80 1b4aA1 VAL 108 HB -0.11 0.20 0.17 -0.04 2.12 2.35 1b4aA1 VAL 108 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.72 1b4aA1 VAL 108 HG23 -0.10 0.01 -0.00 -0.04 0.95 0.81 1b4aA1 LEU 109 H -0.07 0.47 -0.11 -0.55 8.37 8.12 1b4aA1 LEU 109 HA -0.10 0.04 0.35 -0.75 4.35 3.89 1b4aA1 LEU 109 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 1b4aA1 LEU 109 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.42 1b4aA1 LEU 109 HG -0.07 0.12 0.02 -0.04 1.64 1.68 1b4aA1 LEU 109 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1b4aA1 LEU 109 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1b4aA1 LEU 110 H -0.11 0.68 -0.14 -0.55 8.37 8.26 1b4aA1 LEU 110 HA -0.33 -0.01 0.37 -0.75 4.35 3.63 1b4aA1 LEU 110 HB2 -0.09 0.12 0.08 -0.04 1.64 1.71 1b4aA1 LEU 110 HB3 -0.14 -0.07 -0.07 -0.04 1.64 1.32 1b4aA1 LEU 110 HG -0.14 0.01 -0.02 -0.04 1.64 1.45 1b4aA1 LEU 110 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.63 1b4aA1 LEU 110 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 1b4aA1 ASP 111 H -0.09 0.47 -0.35 -0.55 8.40 7.88 1b4aA1 ASP 111 HA -0.07 -0.02 0.39 -0.75 4.63 4.18 1b4aA1 ASP 111 HB2 -0.04 0.17 0.26 -0.04 2.71 3.06 1b4aA1 ASP 111 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 1b4aA1 ASN 112 H -0.10 0.45 -0.20 -0.55 8.53 8.14 1b4aA1 ASN 112 HA -0.06 0.03 0.42 -0.75 4.76 4.39 1b4aA1 ASN 112 HB2 -0.11 0.11 0.15 -0.04 2.88 2.99 1b4aA1 ASN 112 HB3 -0.09 0.00 -0.00 -0.04 2.79 2.66 1b4aA1 ASN 112 HD21 -0.05 -0.10 -0.08 -0.04 7.03 6.76 1b4aA1 ASN 112 HD22 -0.07 -0.07 -0.09 -0.04 7.74 7.47 1b4aA1 LEU 113 H -0.24 0.36 -0.29 -0.55 8.37 7.65 1b4aA1 LEU 113 HA -0.21 -0.02 0.39 -0.75 4.35 3.75 1b4aA1 LEU 113 HB2 -0.70 0.22 0.09 -0.04 1.64 1.21 1b4aA1 LEU 113 HB3 -1.28 -0.12 -0.06 -0.04 1.64 0.14 1b4aA1 LEU 113 HG -0.39 0.25 -0.04 -0.04 1.64 1.41 1b4aA1 LEU 113 HD13 -1.19 -0.03 -0.05 -0.04 0.93 -0.38 1b4aA1 LEU 113 HD23 -0.27 -0.03 -0.11 -0.04 0.89 0.44 1b4aA1 ASP 114 H -0.13 0.31 -0.43 -0.55 8.40 7.60 1b4aA1 ASP 114 HA 0.00 0.09 0.27 -0.75 4.63 4.24 1b4aA1 ASP 114 HB2 0.01 0.13 -0.60 -0.04 2.71 2.21 1b4aA1 ASP 114 HB3 0.06 -0.11 0.23 -0.04 2.70 2.83 1b4aA1 TRP 115 H 0.04 0.11 -0.13 -0.55 7.97 7.44 1b4aA1 TRP 115 HA -0.01 0.14 0.65 -0.75 4.62 4.65 1b4aA1 TRP 115 HB2 -0.01 0.02 0.06 -0.04 3.23 3.27 1b4aA1 TRP 115 HB3 -0.01 -0.20 0.01 -0.04 3.23 2.99 1b4aA1 TRP 115 HD1 -0.02 0.22 -0.23 -0.04 7.22 7.14 1b4aA1 TRP 115 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 1b4aA1 TRP 115 HE3 -0.01 -0.07 -0.06 -0.04 7.59 7.42 1b4aA1 TRP 115 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.33 1b4aA1 TRP 115 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.05 1b4aA1 TRP 115 HH2 -0.02 0.04 -0.09 -0.04 7.19 7.09 1b4aA1 ASP 116 H 0.13 0.16 0.18 -0.55 8.40 8.32 1b4aA1 ASP 116 HA 0.08 0.20 0.38 -0.75 4.63 4.53 1b4aA1 ASP 116 HB2 0.02 -0.02 -0.00 -0.04 2.71 2.67 1b4aA1 ASP 116 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 1b4aA1 GLU 117 H 0.11 0.05 -0.26 -0.55 8.60 7.95 1b4aA1 GLU 117 HA 0.04 0.01 0.44 -0.75 4.29 4.03 1b4aA1 GLU 117 HB2 0.13 0.07 -0.04 -0.04 2.09 2.21 1b4aA1 GLU 117 HB3 0.05 -0.06 0.09 -0.04 1.99 2.03 1b4aA1 GLU 117 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1b4aA1 GLU 117 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1b4aA1 ILE 118 H 0.16 0.38 -0.50 -0.55 8.25 7.74 1b4aA1 ILE 118 HA 0.07 0.11 1.00 -0.75 4.18 4.61 1b4aA1 ILE 118 HB 0.09 0.09 0.06 -0.04 1.89 2.10 1b4aA1 ILE 118 HG12 0.11 0.02 -0.20 -0.04 1.49 1.39 1b4aA1 ILE 118 HG13 0.24 -0.19 -0.28 -0.04 1.21 0.93 1b4aA1 ILE 118 HG23 0.03 0.00 -0.24 -0.04 0.93 0.67 1b4aA1 ILE 118 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 1b4aA1 VAL 119 H 0.04 0.39 0.32 -0.55 8.24 8.43 1b4aA1 VAL 119 HA 0.03 0.08 0.47 -0.75 4.13 3.96 1b4aA1 VAL 119 HB 0.02 0.02 -0.02 -0.04 2.12 2.10 1b4aA1 VAL 119 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1b4aA1 VAL 119 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 1b4aA1 GLY 120 H 0.02 0.43 0.18 -0.55 8.43 8.52 1b4aA1 GLY 120 HA2 0.01 0.13 0.34 -0.51 4.01 3.97 1b4aA1 GLY 120 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1b4aA1 THR 121 H 0.00 0.28 0.19 -0.55 8.28 8.20 1b4aA1 THR 121 HA 0.00 0.26 1.05 -0.75 4.39 4.95 1b4aA1 THR 121 HB -0.00 0.02 -0.04 -0.04 4.32 4.25 1b4aA1 THR 121 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1b4aA1 ILE 122 H -0.00 0.59 0.32 -0.55 8.25 8.60 1b4aA1 ILE 122 HA -0.01 0.18 0.96 -0.75 4.18 4.55 1b4aA1 ILE 122 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 1b4aA1 ILE 122 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.27 1b4aA1 ILE 122 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.10 1b4aA1 ILE 122 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1b4aA1 ILE 122 HD13 -0.02 0.01 0.07 -0.04 0.88 0.90 1b4aA1 CYS 123 H -0.03 0.22 0.15 -0.55 8.50 8.30 1b4aA1 CYS 123 HA -0.01 0.20 1.16 -0.75 4.58 5.17 1b4aA1 CYS 123 HB2 -0.03 0.01 0.03 -0.04 2.97 2.94 1b4aA1 CYS 123 HB3 0.01 -0.00 -0.25 -0.04 2.97 2.69 1b4aA1 GLY 124 H -0.01 0.64 0.20 -0.55 8.43 8.71 1b4aA1 GLY 124 HA2 -0.03 0.25 0.86 -0.51 4.01 4.58 1b4aA1 GLY 124 HA3 -0.02 -0.09 0.43 -0.51 4.01 3.83 1b4aA1 ASP 125 H -0.01 0.07 0.23 -0.55 8.40 8.14 1b4aA1 ASP 125 HA 0.00 0.26 0.99 -0.75 4.63 5.13 1b4aA1 ASP 125 HB2 -0.01 -0.00 0.21 -0.04 2.71 2.86 1b4aA1 ASP 125 HB3 -0.00 0.02 0.14 -0.04 2.70 2.82 1b4aA1 ASP 126 H -0.01 0.05 0.21 -0.55 8.40 8.10 1b4aA1 ASP 126 HA -0.01 0.16 0.91 -0.75 4.63 4.93 1b4aA1 ASP 126 HB2 -0.03 0.23 0.16 -0.04 2.71 3.04 1b4aA1 ASP 126 HB3 -0.01 -0.04 -0.07 -0.04 2.70 2.53 1b4aA1 THR 127 H -0.01 -0.07 0.07 -0.55 8.28 7.72 1b4aA1 THR 127 HA -0.03 0.47 1.11 -0.75 4.39 5.19 1b4aA1 THR 127 HB -0.02 -0.03 -0.03 -0.04 4.32 4.21 1b4aA1 THR 127 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1b4aA1 CYS 128 H -0.01 0.58 0.26 -0.55 8.50 8.78 1b4aA1 CYS 128 HA -0.00 0.17 0.98 -0.75 4.58 4.97 1b4aA1 CYS 128 HB2 0.01 -0.04 -0.21 -0.04 2.97 2.69 1b4aA1 CYS 128 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 1b4aA1 LEU 129 H -0.00 0.75 0.32 -0.55 8.37 8.90 1b4aA1 LEU 129 HA 0.01 0.24 0.95 -0.75 4.35 4.79 1b4aA1 LEU 129 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.68 1b4aA1 LEU 129 HB3 0.00 -0.09 0.20 -0.04 1.64 1.71 1b4aA1 LEU 129 HG 0.00 -0.03 -0.05 -0.04 1.64 1.53 1b4aA1 LEU 129 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1b4aA1 LEU 129 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 1b4aA1 ILE 130 H 0.02 0.76 0.42 -0.55 8.25 8.89 1b4aA1 ILE 130 HA 0.01 0.19 0.97 -0.75 4.18 4.60 1b4aA1 ILE 130 HB 0.04 -0.07 0.17 -0.04 1.89 1.98 1b4aA1 ILE 130 HG12 0.01 0.00 -0.27 -0.04 1.49 1.19 1b4aA1 ILE 130 HG13 0.02 0.10 -0.10 -0.04 1.21 1.20 1b4aA1 ILE 130 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1b4aA1 ILE 130 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.75 1b4aA1 ILE 131 H 0.02 0.69 0.32 -0.55 8.25 8.72 1b4aA1 ILE 131 HA 0.02 0.11 0.89 -0.75 4.18 4.45 1b4aA1 ILE 131 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 1b4aA1 ILE 131 HG12 0.01 -0.00 -0.07 -0.04 1.49 1.38 1b4aA1 ILE 131 HG13 0.01 -0.06 -0.19 -0.04 1.21 0.93 1b4aA1 ILE 131 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1b4aA1 ILE 131 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 1b4aA1 CYS 132 H 0.03 0.65 0.35 -0.55 8.50 8.98 1b4aA1 CYS 132 HA 0.05 0.16 1.08 -0.75 4.58 5.11 1b4aA1 CYS 132 HB2 0.03 0.04 0.07 -0.04 2.97 3.08 1b4aA1 CYS 132 HB3 0.04 -0.08 0.02 -0.04 2.97 2.92 1b4aA1 ARG 133 H 0.04 0.54 0.25 -0.55 8.46 8.73 1b4aA1 ARG 133 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1b4aA1 ARG 133 HB2 0.03 0.17 0.12 -0.04 1.90 2.18 1b4aA1 ARG 133 HB3 0.02 -0.13 0.15 -0.04 1.80 1.80 1b4aA1 ARG 133 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 1b4aA1 ARG 133 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1b4aA1 ARG 133 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1b4aA1 ARG 133 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 1b4aA1 THR 134 H 0.02 0.11 -0.02 -0.55 8.28 7.84 1b4aA1 THR 134 HA 0.01 0.28 0.74 -0.75 4.39 4.66 1b4aA1 THR 134 HB 0.01 0.03 0.15 -0.04 4.32 4.46 1b4aA1 THR 134 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 1b4aA1 PRO 135 HA 0.01 0.30 0.27 -0.51 4.44 4.52 1b4aA1 PRO 135 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1b4aA1 PRO 135 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 1b4aA1 PRO 135 HG2 0.01 0.09 0.08 -0.04 2.03 2.16 1b4aA1 PRO 135 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 1b4aA1 PRO 135 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1b4aA1 PRO 135 HD3 0.01 0.23 0.23 -0.04 3.65 4.07 1b4aA1 LYS 136 H 0.00 0.15 -0.17 -0.55 8.42 7.85 1b4aA1 LYS 136 HA 0.00 0.12 0.41 -0.75 4.32 4.10 1b4aA1 LYS 136 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 1b4aA1 LYS 136 HB3 -0.01 0.03 -0.06 -0.04 1.79 1.71 1b4aA1 LYS 136 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 1b4aA1 LYS 136 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 1b4aA1 LYS 136 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 1b4aA1 LYS 136 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1b4aA1 LYS 136 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.93 1b4aA1 LYS 136 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1b4aA1 ASP 137 H 0.01 0.07 -0.28 -0.55 8.40 7.65 1b4aA1 ASP 137 HA -0.00 0.07 0.48 -0.75 4.63 4.42 1b4aA1 ASP 137 HB2 0.02 -0.09 0.18 -0.04 2.71 2.78 1b4aA1 ASP 137 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 1b4aA1 ALA 138 H 0.02 0.33 -0.32 -0.55 8.40 7.89 1b4aA1 ALA 138 HA 0.05 0.04 0.33 -0.75 4.34 4.01 1b4aA1 ALA 138 HB3 0.03 0.06 0.01 -0.04 1.41 1.46 1b4aA1 LYS 139 H 0.01 0.42 -0.19 -0.55 8.42 8.11 1b4aA1 LYS 139 HA 0.02 0.04 0.39 -0.75 4.32 4.02 1b4aA1 LYS 139 HB2 0.01 0.10 0.20 -0.04 1.87 2.13 1b4aA1 LYS 139 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 1b4aA1 LYS 139 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 1b4aA1 LYS 139 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1b4aA1 LYS 139 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1b4aA1 LYS 139 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1b4aA1 LYS 139 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1b4aA1 LYS 139 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1b4aA1 LYS 140 H -0.00 0.42 -0.16 -0.55 8.42 8.12 1b4aA1 LYS 140 HA -0.02 0.03 0.37 -0.75 4.32 3.94 1b4aA1 LYS 140 HB2 -0.03 0.07 0.15 -0.04 1.87 2.01 1b4aA1 LYS 140 HB3 -0.08 -0.02 0.01 -0.04 1.79 1.66 1b4aA1 LYS 140 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1b4aA1 LYS 140 HG3 -0.02 0.24 0.07 -0.04 1.46 1.70 1b4aA1 LYS 140 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.56 1b4aA1 LYS 140 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.57 1b4aA1 LYS 140 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.85 1b4aA1 LYS 140 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.72 1b4aA1 VAL 141 H 0.04 0.55 -0.22 -0.55 8.24 8.06 1b4aA1 VAL 141 HA 0.15 0.01 0.35 -0.75 4.13 3.88 1b4aA1 VAL 141 HB 0.11 0.11 0.04 -0.04 2.12 2.34 1b4aA1 VAL 141 HG13 0.24 -0.01 -0.14 -0.04 0.97 1.01 1b4aA1 VAL 141 HG23 0.19 0.06 -0.05 -0.04 0.95 1.10 1b4aA1 SER 142 H 0.05 0.51 -0.28 -0.55 8.46 8.20 1b4aA1 SER 142 HA 0.07 0.00 0.35 -0.75 4.49 4.16 1b4aA1 SER 142 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 1b4aA1 SER 142 HB3 0.04 0.14 0.18 -0.04 3.93 4.25 1b4aA1 ASN 143 H 0.02 0.57 -0.09 -0.55 8.53 8.48 1b4aA1 ASN 143 HA 0.01 0.01 0.41 -0.75 4.76 4.44 1b4aA1 ASN 143 HB2 -0.01 0.09 0.12 -0.04 2.88 3.05 1b4aA1 ASN 143 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.75 1b4aA1 ASN 143 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.89 1b4aA1 ASN 143 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 1b4aA1 GLN 144 H 0.03 0.50 -0.21 -0.55 8.47 8.25 1b4aA1 GLN 144 HA 0.03 0.00 0.32 -0.75 4.36 3.96 1b4aA1 GLN 144 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 1b4aA1 GLN 144 HB3 0.18 0.13 0.14 -0.04 2.02 2.43 1b4aA1 GLN 144 HG2 0.15 -0.06 -0.05 -0.04 2.40 2.40 1b4aA1 GLN 144 HG3 0.36 0.02 -0.21 -0.04 2.39 2.53 1b4aA1 GLN 144 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1b4aA1 GLN 144 HE22 0.30 -0.00 -0.05 -0.04 7.69 7.89 1b4aA1 LEU 145 H 0.10 0.51 -0.26 -0.55 8.37 8.17 1b4aA1 LEU 145 HA 0.06 0.04 0.41 -0.75 4.35 4.10 1b4aA1 LEU 145 HB2 0.07 0.10 0.13 -0.04 1.64 1.91 1b4aA1 LEU 145 HB3 0.05 -0.06 -0.06 -0.04 1.64 1.53 1b4aA1 LEU 145 HG 0.16 0.02 -0.01 -0.04 1.64 1.77 1b4aA1 LEU 145 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1b4aA1 LEU 145 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.80 1b4aA1 LEU 146 H 0.00 0.63 -0.04 -0.55 8.37 8.41 1b4aA1 LEU 146 HA -0.19 0.01 0.41 -0.75 4.35 3.83 1b4aA1 LEU 146 HB2 -0.02 0.08 0.13 -0.04 1.64 1.78 1b4aA1 LEU 146 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1b4aA1 LEU 146 HG 0.02 0.15 0.04 -0.04 1.64 1.81 1b4aA1 LEU 146 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1b4aA1 LEU 146 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1b4aA1 SER 147 H -0.02 0.56 -0.29 -0.55 8.46 8.17 1b4aA1 SER 147 HA -0.03 0.03 0.43 -0.75 4.49 4.16 1b4aA1 SER 147 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.88 1b4aA1 SER 147 HB3 -0.01 0.18 0.09 -0.04 3.93 4.15 1b4aA1 MET 148 H -0.04 0.32 -0.71 -0.55 8.47 7.48 1b4aA1 MET 148 HA -0.01 0.06 0.60 -0.75 4.52 4.41 1b4aA1 MET 148 HB2 -0.04 0.21 0.08 -0.04 2.15 2.36 1b4aA1 MET 148 HB3 -0.02 -0.10 0.12 -0.04 2.03 1.99 1b4aA1 MET 148 HG2 0.03 -0.06 -0.03 -0.04 2.63 2.53 1b4aA1 MET 148 HG3 0.04 0.35 0.12 -0.04 2.56 3.03 1b4aA1 MET 148 HE3 0.16 -0.02 -0.08 -0.04 2.10 2.11 1b4aA1 LEU 149 H -0.11 0.33 -0.41 -0.55 8.37 7.64 1b4aA1 LEU 149 HA -0.07 0.24 0.77 -0.75 4.35 4.53 1b4aA1 LEU 149 HB2 -0.15 -0.00 0.01 -0.04 1.64 1.46 1b4aA1 LEU 149 HB3 -0.19 -0.00 -0.20 -0.04 1.64 1.20 1b4aA1 LEU 149 HG -0.24 0.21 0.11 -0.04 1.64 1.67 1b4aA1 LEU 149 HD13 -0.60 -0.02 -0.05 -0.04 0.93 0.21 1b4aA1 LEU 149 HD23 -0.45 -0.04 -0.04 -0.04 0.89 0.31