============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 9 1.040 55.464 62.522 47.828 -99.200 -91.000 TRP6 9 1.020 57.433 63.436 47.226 -99.200 -91.000 PHE 17 1.000 53.758 49.208 59.922 -99.200 -91.000 TYR 20 0.840 56.428 52.578 64.236 -99.200 -91.000 PHE 28 1.000 53.547 40.911 73.104 -99.200 -91.000 PHE 50 1.000 53.855 68.523 55.461 -99.200 -91.000 PHE 58 1.000 47.091 50.713 57.003 -99.200 -91.000 TYR 61 0.840 46.827 58.154 63.462 -99.200 -91.000 PHE 65 1.000 51.365 67.513 63.953 -99.200 -91.000 PHE 71 1.000 48.022 67.347 67.053 -99.200 -91.000 HIS 74 0.900 44.290 62.428 72.634 -99.200 -91.000 TRP 89 1.040 58.004 75.049 58.921 -99.200 -91.000 TRP6 89 1.020 58.198 73.411 57.269 -99.200 -91.000 TRP 107 1.040 56.339 62.259 61.377 -99.200 -91.000 TRP6 107 1.020 54.946 63.299 62.842 -99.200 -91.000 TRP 110 1.040 65.100 63.362 56.689 -99.200 -91.000 TRP6 110 1.020 65.347 63.345 58.968 -99.200 -91.000 TYR 117 0.840 65.100 59.199 52.064 -99.200 -91.000 PHE 131 1.000 57.910 58.525 51.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4mA6 MET 1 HA -0.03 0.00 0.20 -0.75 4.52 3.94 1b4mA6 MET 1 HB2 -0.02 0.01 0.09 -0.04 2.15 2.18 1b4mA6 MET 1 HB3 -0.02 0.01 0.07 -0.04 2.03 2.06 1b4mA6 MET 1 HG2 -0.02 0.03 0.05 -0.04 2.63 2.64 1b4mA6 MET 1 HG3 -0.02 -0.12 0.09 -0.04 2.56 2.47 1b4mA6 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.07 1b4mA6 THR 2 H -0.03 0.01 0.05 -0.55 8.28 7.76 1b4mA6 THR 2 HA -0.06 -0.18 0.46 -0.75 4.39 3.85 1b4mA6 THR 2 HB -0.12 0.09 0.27 -0.04 4.32 4.51 1b4mA6 THR 2 HG23 -0.11 -0.06 0.11 -0.04 1.22 1.12 1b4mA6 LYS 3 H -0.10 -0.00 0.11 -0.55 8.42 7.87 1b4mA6 LYS 3 HA -0.13 -0.12 0.25 -0.75 4.32 3.57 1b4mA6 LYS 3 HB2 -0.26 0.36 -0.19 -0.04 1.87 1.74 1b4mA6 LYS 3 HB3 -0.29 -0.24 0.08 -0.04 1.79 1.29 1b4mA6 LYS 3 HG2 -0.88 -0.15 -0.07 -0.04 1.46 0.32 1b4mA6 LYS 3 HG3 -0.35 -0.03 -0.08 -0.04 1.46 0.96 1b4mA6 LYS 3 HD2 -0.44 0.19 -0.15 -0.04 1.69 1.25 1b4mA6 LYS 3 HD3 -0.76 -0.07 -0.07 -0.04 1.68 0.73 1b4mA6 LYS 3 HE2 -2.45 -0.13 -0.07 -0.04 2.99 0.30 1b4mA6 LYS 3 HE3 -0.69 0.01 -0.11 -0.04 2.99 2.15 1b4mA6 ASP 4 H -0.11 -0.09 0.03 -0.55 8.40 7.69 1b4mA6 ASP 4 HA -0.03 -0.04 0.39 -0.75 4.63 4.19 1b4mA6 ASP 4 HB2 -0.04 0.26 -0.04 -0.04 2.71 2.85 1b4mA6 ASP 4 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 1b4mA6 GLN 5 H 0.00 0.03 -0.09 -0.55 8.47 7.86 1b4mA6 GLN 5 HA 0.05 0.24 0.55 -0.75 4.36 4.44 1b4mA6 GLN 5 HB2 0.04 0.01 -0.53 -0.04 2.15 1.62 1b4mA6 GLN 5 HB3 0.11 -0.14 -0.04 -0.04 2.02 1.92 1b4mA6 GLN 5 HG2 0.20 -0.07 0.02 -0.04 2.40 2.51 1b4mA6 GLN 5 HG3 0.08 0.11 0.06 -0.04 2.39 2.60 1b4mA6 GLN 5 HE21 0.17 -0.03 -0.02 -0.04 6.97 7.05 1b4mA6 GLN 5 HE22 0.09 0.02 -0.01 -0.04 7.69 7.75 1b4mA6 ASN 6 H 0.05 0.14 -0.01 -0.55 8.53 8.17 1b4mA6 ASN 6 HA 0.16 -0.01 0.26 -0.75 4.76 4.41 1b4mA6 ASN 6 HB2 0.06 -0.01 -0.14 -0.04 2.88 2.75 1b4mA6 ASN 6 HB3 0.10 0.04 0.25 -0.04 2.79 3.13 1b4mA6 ASN 6 HD21 0.06 0.36 0.24 -0.04 7.03 7.66 1b4mA6 ASN 6 HD22 0.04 -0.03 0.08 -0.04 7.74 7.79 1b4mA6 GLY 7 H 0.24 0.68 0.36 -0.55 8.43 9.16 1b4mA6 GLY 7 HA2 -0.07 0.07 0.41 -0.51 4.01 3.91 1b4mA6 GLY 7 HA3 -0.17 0.13 0.44 -0.51 4.01 3.90 1b4mA6 THR 8 H -0.33 0.27 0.23 -0.55 8.28 7.90 1b4mA6 THR 8 HA 0.24 0.24 0.96 -0.75 4.39 5.08 1b4mA6 THR 8 HB -0.02 0.04 0.07 -0.04 4.32 4.37 1b4mA6 THR 8 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 1b4mA6 TRP 9 H 0.41 0.92 0.23 -0.55 7.97 8.98 1b4mA6 TRP 9 HA 0.07 0.05 1.04 -0.75 4.62 5.03 1b4mA6 TRP 9 HB2 0.41 -0.05 0.12 -0.04 3.23 3.67 1b4mA6 TRP 9 HB3 0.29 -0.10 -0.03 -0.04 3.23 3.35 1b4mA6 TRP 9 HD1 0.14 0.21 -0.31 -0.04 7.22 7.22 1b4mA6 TRP 9 HE1 0.08 0.13 -0.31 -0.04 10.20 10.06 1b4mA6 TRP 9 HE3 0.19 -0.15 -0.14 -0.04 7.59 7.44 1b4mA6 TRP 9 HZ2 0.03 0.23 -0.16 -0.04 7.44 7.50 1b4mA6 TRP 9 HZ3 0.07 0.03 -0.31 -0.04 7.13 6.88 1b4mA6 TRP 9 HH2 0.03 0.12 -0.15 -0.04 7.19 7.15 1b4mA6 GLU 10 H 0.08 0.24 0.17 -0.55 8.60 8.55 1b4mA6 GLU 10 HA 0.02 0.18 0.35 -0.75 4.29 4.08 1b4mA6 GLU 10 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.06 1b4mA6 GLU 10 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1b4mA6 GLU 10 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 1b4mA6 GLU 10 HG3 0.00 -0.04 0.11 -0.04 2.34 2.36 1b4mA6 MET 11 H -0.05 -0.00 -0.68 -0.55 8.47 7.19 1b4mA6 MET 11 HA -0.80 -0.03 0.48 -0.75 4.52 3.41 1b4mA6 MET 11 HB2 -0.40 -0.06 -0.09 -0.04 2.15 1.55 1b4mA6 MET 11 HB3 -0.23 0.08 0.44 -0.04 2.03 2.28 1b4mA6 MET 11 HG2 -0.44 0.33 -0.00 -0.04 2.63 2.48 1b4mA6 MET 11 HG3 -0.73 -0.10 0.00 -0.04 2.56 1.69 1b4mA6 MET 11 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.94 1b4mA6 GLU 12 H -0.13 0.43 -0.12 -0.55 8.60 8.23 1b4mA6 GLU 12 HA -0.06 0.03 0.27 -0.75 4.29 3.78 1b4mA6 GLU 12 HB2 -0.04 -0.05 -0.13 -0.04 2.09 1.83 1b4mA6 GLU 12 HB3 -0.06 0.17 0.29 -0.04 1.99 2.34 1b4mA6 GLU 12 HG2 -0.03 -0.00 -0.18 -0.04 2.34 2.08 1b4mA6 GLU 12 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.27 1b4mA6 SER 13 H -0.15 0.32 -0.46 -0.55 8.46 7.63 1b4mA6 SER 13 HA -0.09 0.00 0.41 -0.75 4.49 4.06 1b4mA6 SER 13 HB2 -0.04 0.04 -0.52 -0.04 3.95 3.38 1b4mA6 SER 13 HB3 -0.03 -0.02 -0.26 -0.04 3.93 3.58 1b4mA6 ASN 14 H -0.08 0.24 0.15 -0.55 8.53 8.30 1b4mA6 ASN 14 HA -0.01 0.00 0.90 -0.75 4.76 4.90 1b4mA6 ASN 14 HB2 -0.08 -0.06 0.00 -0.04 2.88 2.71 1b4mA6 ASN 14 HB3 -0.07 0.09 0.10 -0.04 2.79 2.86 1b4mA6 ASN 14 HD21 0.04 -0.01 0.00 -0.04 7.03 7.01 1b4mA6 ASN 14 HD22 0.11 -0.01 -0.02 -0.04 7.74 7.77 1b4mA6 GLU 15 H 0.05 0.15 0.05 -0.55 8.60 8.30 1b4mA6 GLU 15 HA 0.05 0.15 0.46 -0.75 4.29 4.20 1b4mA6 GLU 15 HB2 0.07 0.06 0.07 -0.04 2.09 2.24 1b4mA6 GLU 15 HB3 0.07 -0.06 0.13 -0.04 1.99 2.09 1b4mA6 GLU 15 HG2 0.04 0.01 -0.02 -0.04 2.34 2.34 1b4mA6 GLU 15 HG3 0.06 0.08 0.07 -0.04 2.34 2.51 1b4mA6 ASN 16 H 0.08 0.19 0.13 -0.55 8.53 8.38 1b4mA6 ASN 16 HA 0.10 -0.06 0.40 -0.75 4.76 4.44 1b4mA6 ASN 16 HB2 0.08 -0.14 0.09 -0.04 2.88 2.87 1b4mA6 ASN 16 HB3 0.07 0.10 0.15 -0.04 2.79 3.07 1b4mA6 ASN 16 HD21 0.08 -0.10 -0.08 -0.04 7.03 6.89 1b4mA6 ASN 16 HD22 0.06 0.18 -0.06 -0.04 7.74 7.88 1b4mA6 PHE 17 H 0.23 0.13 0.04 -0.55 8.34 8.19 1b4mA6 PHE 17 HA 0.20 0.19 0.60 -0.75 4.62 4.86 1b4mA6 PHE 17 HB2 0.04 0.19 0.10 -0.04 3.15 3.45 1b4mA6 PHE 17 HB3 0.03 -0.13 0.01 -0.04 3.06 2.94 1b4mA6 PHE 17 HD2 0.07 -0.05 -0.07 -0.04 7.28 7.19 1b4mA6 PHE 17 HE2 0.10 -0.06 -0.19 -0.04 7.38 7.20 1b4mA6 PHE 17 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.36 1b4mA6 GLU 18 H 0.14 0.05 0.04 -0.55 8.60 8.29 1b4mA6 GLU 18 HA -0.09 0.18 0.69 -0.75 4.29 4.32 1b4mA6 GLU 18 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 1b4mA6 GLU 18 HB3 0.04 -0.02 0.16 -0.04 1.99 2.13 1b4mA6 GLU 18 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 1b4mA6 GLU 18 HG3 -0.02 0.06 -0.38 -0.04 2.34 1.96 1b4mA6 GLY 19 H 0.04 0.07 -0.08 -0.55 8.43 7.92 1b4mA6 GLY 19 HA2 -0.01 0.13 0.36 -0.51 4.01 3.97 1b4mA6 GLY 19 HA3 0.03 0.14 0.25 -0.51 4.01 3.92 1b4mA6 TYR 20 H 0.08 0.07 -0.89 -0.55 8.29 7.00 1b4mA6 TYR 20 HA -0.05 0.12 0.48 -0.75 4.56 4.35 1b4mA6 TYR 20 HB2 -0.03 0.07 0.06 -0.04 3.06 3.12 1b4mA6 TYR 20 HB3 -0.15 0.05 0.10 -0.04 2.98 2.94 1b4mA6 TYR 20 HD2 -0.25 -0.01 0.03 -0.04 7.15 6.89 1b4mA6 TYR 20 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.68 1b4mA6 MET 21 H -0.27 0.27 -0.27 -0.55 8.47 7.65 1b4mA6 MET 21 HA -0.57 0.08 0.54 -0.75 4.52 3.82 1b4mA6 MET 21 HB2 -0.30 0.13 0.27 -0.04 2.15 2.21 1b4mA6 MET 21 HB3 -0.29 -0.09 -0.03 -0.04 2.03 1.58 1b4mA6 MET 21 HG2 -0.47 -0.02 0.01 -0.04 2.63 2.12 1b4mA6 MET 21 HG3 -0.84 0.04 0.03 -0.04 2.56 1.74 1b4mA6 MET 21 HE3 -0.27 0.01 -0.08 -0.04 2.10 1.72 1b4mA6 LYS 22 H -0.15 0.38 -0.24 -0.55 8.42 7.85 1b4mA6 LYS 22 HA -0.19 0.07 0.56 -0.75 4.32 4.00 1b4mA6 LYS 22 HB2 -0.08 -0.01 -0.09 -0.04 1.87 1.65 1b4mA6 LYS 22 HB3 -0.05 0.10 -0.04 -0.04 1.79 1.76 1b4mA6 LYS 22 HG2 -0.06 0.08 0.02 -0.04 1.46 1.47 1b4mA6 LYS 22 HG3 -0.15 0.00 0.10 -0.04 1.46 1.37 1b4mA6 LYS 22 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1b4mA6 LYS 22 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 1b4mA6 LYS 22 HE2 -0.01 -0.17 -0.13 -0.04 2.99 2.64 1b4mA6 LYS 22 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.00 1b4mA6 ALA 23 H -0.09 0.07 -0.61 -0.55 8.40 7.22 1b4mA6 ALA 23 HA -0.02 0.12 0.50 -0.75 4.34 4.19 1b4mA6 ALA 23 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1b4mA6 LEU 24 H -0.10 0.28 -0.17 -0.55 8.37 7.83 1b4mA6 LEU 24 HA -0.04 0.07 0.34 -0.75 4.35 3.96 1b4mA6 LEU 24 HB2 -0.06 -0.06 -0.03 -0.04 1.64 1.45 1b4mA6 LEU 24 HB3 -0.11 0.04 0.05 -0.04 1.64 1.57 1b4mA6 LEU 24 HG -0.20 0.18 -0.28 -0.04 1.64 1.31 1b4mA6 LEU 24 HD13 -0.10 -0.00 -0.53 -0.04 0.93 0.27 1b4mA6 LEU 24 HD23 -0.28 -0.05 -0.10 -0.04 0.89 0.42 1b4mA6 ASP 25 H -0.14 -0.13 -0.94 -0.55 8.40 6.64 1b4mA6 ASP 25 HA -0.24 -0.08 0.37 -0.75 4.63 3.93 1b4mA6 ASP 25 HB2 -0.08 0.12 -0.40 -0.04 2.71 2.31 1b4mA6 ASP 25 HB3 -0.10 0.01 0.13 -0.04 2.70 2.70 1b4mA6 ILE 26 H -0.23 0.37 0.14 -0.55 8.25 7.98 1b4mA6 ILE 26 HA -0.11 0.20 0.61 -0.75 4.18 4.13 1b4mA6 ILE 26 HB -0.16 -0.05 -0.02 -0.04 1.89 1.62 1b4mA6 ILE 26 HG12 -0.08 0.04 -0.11 -0.04 1.49 1.29 1b4mA6 ILE 26 HG13 -0.08 0.01 0.11 -0.04 1.21 1.21 1b4mA6 ILE 26 HG23 -0.21 -0.00 0.03 -0.04 0.93 0.70 1b4mA6 ILE 26 HD13 -0.10 0.00 0.03 -0.04 0.88 0.77 1b4mA6 ASP 27 H -0.31 0.14 0.10 -0.55 8.40 7.79 1b4mA6 ASP 27 HA -0.08 0.19 0.42 -0.75 4.63 4.41 1b4mA6 ASP 27 HB2 -0.07 0.11 -0.49 -0.04 2.71 2.22 1b4mA6 ASP 27 HB3 -0.07 -0.15 -0.16 -0.04 2.70 2.27 1b4mA6 PHE 28 H 0.16 0.27 0.06 -0.55 8.34 8.28 1b4mA6 PHE 28 HA -0.02 0.09 0.98 -0.75 4.62 4.92 1b4mA6 PHE 28 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 1b4mA6 PHE 28 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.01 1b4mA6 PHE 28 HD2 -0.01 -0.03 -0.07 -0.04 7.28 7.12 1b4mA6 PHE 28 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 1b4mA6 PHE 28 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 1b4mA6 ALA 29 H 0.03 0.15 0.11 -0.55 8.40 8.14 1b4mA6 ALA 29 HA 0.03 -0.08 0.31 -0.75 4.34 3.85 1b4mA6 ALA 29 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 1b4mA6 THR 30 H -0.01 0.02 -0.18 -0.55 8.28 7.55 1b4mA6 THR 30 HA 0.01 0.30 0.64 -0.75 4.39 4.59 1b4mA6 THR 30 HB -0.02 -0.08 -0.19 -0.04 4.32 4.00 1b4mA6 THR 30 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1b4mA6 ARG 31 H 0.01 -0.10 -0.25 -0.55 8.46 7.56 1b4mA6 ARG 31 HA 0.06 0.01 0.36 -0.75 4.34 4.01 1b4mA6 ARG 31 HB2 0.06 -0.12 0.13 -0.04 1.90 1.94 1b4mA6 ARG 31 HB3 0.02 -0.00 0.06 -0.04 1.80 1.84 1b4mA6 ARG 31 HG2 0.02 -0.01 -0.22 -0.04 1.67 1.43 1b4mA6 ARG 31 HG3 0.02 0.08 -0.15 -0.04 1.67 1.58 1b4mA6 ARG 31 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1b4mA6 ARG 31 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 1b4mA6 LYS 32 H 0.03 0.10 0.08 -0.55 8.42 8.07 1b4mA6 LYS 32 HA -0.00 0.04 0.30 -0.75 4.32 3.90 1b4mA6 LYS 32 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1b4mA6 LYS 32 HB3 0.01 -0.07 -0.66 -0.04 1.79 1.02 1b4mA6 LYS 32 HG2 -0.01 0.18 -0.04 -0.04 1.46 1.55 1b4mA6 LYS 32 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1b4mA6 LYS 32 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.63 1b4mA6 LYS 32 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.53 1b4mA6 LYS 32 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1b4mA6 LYS 32 HE3 0.01 0.20 -0.13 -0.04 2.99 3.03 1b4mA6 ILE 33 H -0.01 -0.15 -0.51 -0.55 8.25 7.03 1b4mA6 ILE 33 HA -0.08 0.25 0.69 -0.75 4.18 4.28 1b4mA6 ILE 33 HB -0.08 -0.02 -0.01 -0.04 1.89 1.74 1b4mA6 ILE 33 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 1b4mA6 ILE 33 HG13 -0.02 -0.01 -0.68 -0.04 1.21 0.45 1b4mA6 ILE 33 HG23 -0.05 0.05 0.02 -0.04 0.93 0.90 1b4mA6 ILE 33 HD13 -0.01 -0.06 -0.04 -0.04 0.88 0.73 1b4mA6 ALA 34 H -0.07 0.30 0.06 -0.55 8.40 8.14 1b4mA6 ALA 34 HA -0.65 0.08 0.27 -0.75 4.34 3.29 1b4mA6 ALA 34 HB3 0.13 0.04 0.00 -0.04 1.41 1.54 1b4mA6 VAL 35 H -0.10 -0.12 -0.83 -0.55 8.24 6.65 1b4mA6 VAL 35 HA -0.51 -0.05 0.28 -0.75 4.13 3.11 1b4mA6 VAL 35 HB -0.17 0.17 -0.05 -0.04 2.12 2.04 1b4mA6 VAL 35 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.66 1b4mA6 VAL 35 HG23 0.02 -0.05 -0.02 -0.04 0.95 0.86 1b4mA6 ARG 36 H -0.37 0.32 -0.57 -0.55 8.46 7.29 1b4mA6 ARG 36 HA -0.38 -0.03 0.30 -0.75 4.34 3.48 1b4mA6 ARG 36 HB2 -0.26 0.18 0.13 -0.04 1.90 1.91 1b4mA6 ARG 36 HB3 -0.17 -0.01 -0.06 -0.04 1.80 1.52 1b4mA6 ARG 36 HG2 -0.11 -0.04 -0.09 -0.04 1.67 1.40 1b4mA6 ARG 36 HG3 -0.07 -0.10 -0.35 -0.04 1.67 1.10 1b4mA6 ARG 36 HD2 0.02 -0.09 -0.08 -0.04 3.22 3.03 1b4mA6 ARG 36 HD3 0.10 -0.06 -0.06 -0.04 3.22 3.15 1b4mA6 LEU 37 H -0.24 0.18 -0.10 -0.55 8.37 7.67 1b4mA6 LEU 37 HA -0.10 0.13 0.77 -0.75 4.35 4.40 1b4mA6 LEU 37 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 1b4mA6 LEU 37 HB3 -0.16 0.12 -0.03 -0.04 1.64 1.53 1b4mA6 LEU 37 HG -0.39 -0.12 0.08 -0.04 1.64 1.17 1b4mA6 LEU 37 HD13 -0.11 0.03 -0.11 -0.04 0.93 0.70 1b4mA6 LEU 37 HD23 -0.68 0.05 -0.45 -0.04 0.89 -0.22 1b4mA6 THR 38 H -0.03 0.16 -0.07 -0.55 8.28 7.79 1b4mA6 THR 38 HA 0.00 0.07 0.39 -0.75 4.39 4.09 1b4mA6 THR 38 HB 0.08 -0.10 0.59 -0.04 4.32 4.84 1b4mA6 THR 38 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1b4mA6 GLN 39 H -0.00 0.27 0.17 -0.55 8.47 8.36 1b4mA6 GLN 39 HA 0.03 0.04 0.83 -0.75 4.36 4.50 1b4mA6 GLN 39 HB2 -0.03 -0.02 -0.13 -0.04 2.15 1.93 1b4mA6 GLN 39 HB3 -0.05 0.16 0.14 -0.04 2.02 2.23 1b4mA6 GLN 39 HG2 -0.12 -0.04 -0.00 -0.04 2.40 2.20 1b4mA6 GLN 39 HG3 -0.05 0.08 -0.29 -0.04 2.39 2.09 1b4mA6 GLN 39 HE21 -0.03 0.03 -0.00 -0.04 6.97 6.93 1b4mA6 GLN 39 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.57 1b4mA6 THR 40 H 0.02 0.02 -0.04 -0.55 8.28 7.73 1b4mA6 THR 40 HA 0.06 0.05 0.26 -0.75 4.39 4.02 1b4mA6 THR 40 HB 0.04 -0.07 0.05 -0.04 4.32 4.29 1b4mA6 THR 40 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1b4mA6 LYS 41 H 0.10 0.55 0.13 -0.55 8.42 8.65 1b4mA6 LYS 41 HA 0.11 0.02 0.50 -0.75 4.32 4.20 1b4mA6 LYS 41 HB2 0.19 -0.00 0.08 -0.04 1.87 2.09 1b4mA6 LYS 41 HB3 0.38 0.09 0.18 -0.04 1.79 2.40 1b4mA6 LYS 41 HG2 0.14 -0.11 -0.08 -0.04 1.46 1.38 1b4mA6 LYS 41 HG3 0.18 0.00 -0.08 -0.04 1.46 1.53 1b4mA6 LYS 41 HD2 0.09 -0.02 -0.15 -0.04 1.69 1.58 1b4mA6 LYS 41 HD3 0.30 0.02 -0.69 -0.04 1.68 1.27 1b4mA6 LYS 41 HE2 -0.69 0.03 -0.14 -0.04 2.99 2.16 1b4mA6 LYS 41 HE3 0.03 -0.03 -0.18 -0.04 2.99 2.77 1b4mA6 ILE 42 H 0.15 0.09 0.15 -0.55 8.25 8.09 1b4mA6 ILE 42 HA 0.33 0.20 1.10 -0.75 4.18 5.05 1b4mA6 ILE 42 HB 0.12 0.04 0.28 -0.04 1.89 2.28 1b4mA6 ILE 42 HG12 0.11 -0.02 -0.03 -0.04 1.49 1.50 1b4mA6 ILE 42 HG13 0.15 -0.07 -0.71 -0.04 1.21 0.54 1b4mA6 ILE 42 HG23 0.14 0.04 -0.13 -0.04 0.93 0.94 1b4mA6 ILE 42 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1b4mA6 ILE 43 H 0.47 0.37 0.20 -0.55 8.25 8.74 1b4mA6 ILE 43 HA 0.44 -0.07 0.59 -0.75 4.18 4.38 1b4mA6 ILE 43 HB 0.22 -0.05 0.03 -0.04 1.89 2.06 1b4mA6 ILE 43 HG12 0.46 -0.07 -0.03 -0.04 1.49 1.81 1b4mA6 ILE 43 HG13 -0.09 -0.01 -0.10 -0.04 1.21 0.97 1b4mA6 ILE 43 HG23 0.37 0.04 -0.23 -0.04 0.93 1.06 1b4mA6 ILE 43 HD13 -0.49 -0.01 -0.21 -0.04 0.88 0.12 1b4mA6 VAL 44 H 0.49 -0.06 -0.01 -0.55 8.24 8.10 1b4mA6 VAL 44 HA 0.15 0.22 0.92 -0.75 4.13 4.67 1b4mA6 VAL 44 HB 0.25 -0.18 0.11 -0.04 2.12 2.27 1b4mA6 VAL 44 HG13 0.14 0.00 -0.23 -0.04 0.97 0.85 1b4mA6 VAL 44 HG23 0.13 0.04 -0.13 -0.04 0.95 0.94 1b4mA6 GLN 45 H 0.40 -0.13 0.18 -0.55 8.47 8.37 1b4mA6 GLN 45 HA 0.23 -0.09 0.54 -0.75 4.36 4.28 1b4mA6 GLN 45 HB2 -0.11 0.07 -0.41 -0.04 2.15 1.66 1b4mA6 GLN 45 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 1b4mA6 GLN 45 HG2 0.05 -0.00 0.01 -0.04 2.40 2.41 1b4mA6 GLN 45 HG3 -0.72 -0.07 0.02 -0.04 2.39 1.58 1b4mA6 GLN 45 HE21 -1.91 -0.01 -0.07 -0.04 6.97 4.95 1b4mA6 GLN 45 HE22 -0.41 0.03 -0.09 -0.04 7.69 7.19 1b4mA6 ASP 46 H 0.18 0.19 0.08 -0.55 8.40 8.31 1b4mA6 ASP 46 HA 0.06 0.20 0.69 -0.75 4.63 4.83 1b4mA6 ASP 46 HB2 0.11 -0.12 -0.39 -0.04 2.71 2.27 1b4mA6 ASP 46 HB3 0.09 0.07 0.10 -0.04 2.70 2.92 1b4mA6 GLY 47 H 0.08 -0.07 0.00 -0.55 8.43 7.89 1b4mA6 GLY 47 HA2 0.03 -0.07 0.40 -0.51 4.01 3.85 1b4mA6 GLY 47 HA3 0.04 0.26 0.59 -0.51 4.01 4.38 1b4mA6 ASP 48 H 0.16 0.05 0.10 -0.55 8.40 8.16 1b4mA6 ASP 48 HA 0.30 -0.09 0.35 -0.75 4.63 4.43 1b4mA6 ASP 48 HB2 0.10 0.29 -0.15 -0.04 2.71 2.91 1b4mA6 ASP 48 HB3 0.13 0.05 0.21 -0.04 2.70 3.06 1b4mA6 ASN 49 H 0.27 -0.14 -0.38 -0.55 8.53 7.74 1b4mA6 ASN 49 HA 0.18 0.18 0.52 -0.75 4.76 4.88 1b4mA6 ASN 49 HB2 0.12 0.26 0.01 -0.04 2.88 3.22 1b4mA6 ASN 49 HB3 0.13 -0.01 -0.10 -0.04 2.79 2.77 1b4mA6 ASN 49 HD21 0.09 0.08 0.02 -0.04 7.03 7.18 1b4mA6 ASN 49 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.67 1b4mA6 PHE 50 H 0.28 0.40 0.09 -0.55 8.34 8.56 1b4mA6 PHE 50 HA 0.13 -0.07 1.00 -0.75 4.62 4.92 1b4mA6 PHE 50 HB2 0.26 -0.07 0.02 -0.04 3.15 3.32 1b4mA6 PHE 50 HB3 0.12 0.05 0.10 -0.04 3.06 3.29 1b4mA6 PHE 50 HD2 0.02 -0.10 -0.01 -0.04 7.28 7.15 1b4mA6 PHE 50 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.26 1b4mA6 PHE 50 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1b4mA6 LYS 51 H 0.36 0.04 0.10 -0.55 8.42 8.37 1b4mA6 LYS 51 HA -0.13 0.45 0.95 -0.75 4.32 4.83 1b4mA6 LYS 51 HB2 0.10 -0.01 0.15 -0.04 1.87 2.06 1b4mA6 LYS 51 HB3 0.02 0.07 -0.09 -0.04 1.79 1.75 1b4mA6 LYS 51 HG2 0.03 0.01 -0.08 -0.04 1.46 1.37 1b4mA6 LYS 51 HG3 0.10 -0.09 -0.27 -0.04 1.46 1.16 1b4mA6 LYS 51 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.66 1b4mA6 LYS 51 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1b4mA6 LYS 51 HE2 0.06 0.00 -0.11 -0.04 2.99 2.90 1b4mA6 LYS 51 HE3 0.07 0.03 -0.08 -0.04 2.99 2.96 1b4mA6 THR 52 H -0.66 0.25 0.03 -0.55 8.28 7.35 1b4mA6 THR 52 HA 0.22 0.15 0.51 -0.75 4.39 4.52 1b4mA6 THR 52 HB -0.36 0.07 0.12 -0.04 4.32 4.11 1b4mA6 THR 52 HG23 -0.05 -0.05 -0.23 -0.04 1.22 0.85 1b4mA6 LYS 53 H 0.10 0.20 0.24 -0.55 8.42 8.40 1b4mA6 LYS 53 HA -0.01 -0.19 0.68 -0.75 4.32 4.05 1b4mA6 LYS 53 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 1b4mA6 LYS 53 HB3 0.06 0.19 -0.07 -0.04 1.79 1.92 1b4mA6 LYS 53 HG2 0.02 0.08 -0.45 -0.04 1.46 1.07 1b4mA6 LYS 53 HG3 0.01 0.04 -0.06 -0.04 1.46 1.41 1b4mA6 LYS 53 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 1b4mA6 LYS 53 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.60 1b4mA6 LYS 53 HE2 0.02 0.04 -0.09 -0.04 2.99 2.92 1b4mA6 LYS 53 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 1b4mA6 THR 54 H -0.01 0.03 0.22 -0.55 8.28 7.96 1b4mA6 THR 54 HA 0.04 0.30 0.78 -0.75 4.39 4.76 1b4mA6 THR 54 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1b4mA6 THR 54 HG23 -0.09 -0.05 0.03 -0.04 1.22 1.07 1b4mA6 ASN 55 H 0.03 0.17 0.06 -0.55 8.53 8.24 1b4mA6 ASN 55 HA -0.01 0.27 0.84 -0.75 4.76 5.11 1b4mA6 ASN 55 HB2 0.03 0.05 -0.02 -0.04 2.88 2.89 1b4mA6 ASN 55 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 1b4mA6 ASN 55 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1b4mA6 ASN 55 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 1b4mA6 SER 56 H -0.05 -0.01 -0.34 -0.55 8.46 7.52 1b4mA6 SER 56 HA 0.10 0.36 0.51 -0.75 4.49 4.71 1b4mA6 SER 56 HB2 0.30 0.17 0.16 -0.04 3.95 4.53 1b4mA6 SER 56 HB3 -0.11 -0.12 0.11 -0.04 3.93 3.77 1b4mA6 THR 57 H 0.21 0.52 0.29 -0.55 8.28 8.76 1b4mA6 THR 57 HA 0.03 0.23 0.73 -0.75 4.39 4.64 1b4mA6 THR 57 HB 0.05 -0.02 0.06 -0.04 4.32 4.37 1b4mA6 THR 57 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1b4mA6 PHE 58 H 0.04 -0.16 -0.50 -0.55 8.34 7.17 1b4mA6 PHE 58 HA -0.03 0.28 0.87 -0.75 4.62 4.98 1b4mA6 PHE 58 HB2 -0.02 0.04 0.01 -0.04 3.15 3.15 1b4mA6 PHE 58 HB3 -0.02 0.06 -0.20 -0.04 3.06 2.85 1b4mA6 PHE 58 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.26 1b4mA6 PHE 58 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1b4mA6 PHE 58 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1b4mA6 ARG 59 H -1.38 -0.10 0.01 -0.55 8.46 6.44 1b4mA6 ARG 59 HA -0.36 0.33 0.85 -0.75 4.34 4.40 1b4mA6 ARG 59 HB2 -1.26 -0.10 0.16 -0.04 1.90 0.66 1b4mA6 ARG 59 HB3 -0.43 -0.03 -0.01 -0.04 1.80 1.29 1b4mA6 ARG 59 HG2 -0.19 0.04 -0.24 -0.04 1.67 1.24 1b4mA6 ARG 59 HG3 -0.09 -0.01 -0.04 -0.04 1.67 1.49 1b4mA6 ARG 59 HD2 -0.18 -0.01 -0.05 -0.04 3.22 2.93 1b4mA6 ARG 59 HD3 -0.44 -0.00 -0.07 -0.04 3.22 2.67 1b4mA6 ASN 60 H -0.42 -0.05 0.11 -0.55 8.53 7.62 1b4mA6 ASN 60 HA -0.12 -0.09 0.41 -0.75 4.76 4.21 1b4mA6 ASN 60 HB2 -0.14 -0.05 -0.33 -0.04 2.88 2.33 1b4mA6 ASN 60 HB3 -0.11 0.22 0.30 -0.04 2.79 3.16 1b4mA6 ASN 60 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 1b4mA6 ASN 60 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 1b4mA6 TYR 61 H -0.04 -0.10 0.09 -0.55 8.29 7.69 1b4mA6 TYR 61 HA -0.10 0.20 0.45 -0.75 4.56 4.35 1b4mA6 TYR 61 HB2 -0.15 -0.14 0.11 -0.04 3.06 2.84 1b4mA6 TYR 61 HB3 -0.17 0.04 -0.11 -0.04 2.98 2.70 1b4mA6 TYR 61 HD2 -0.09 0.03 0.03 -0.04 7.15 7.08 1b4mA6 TYR 61 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 1b4mA6 ASP 62 H 0.02 -0.19 0.02 -0.55 8.40 7.69 1b4mA6 ASP 62 HA -0.04 -0.14 0.49 -0.75 4.63 4.18 1b4mA6 ASP 62 HB2 -0.01 0.06 -0.19 -0.04 2.71 2.53 1b4mA6 ASP 62 HB3 -0.01 0.19 0.32 -0.04 2.70 3.16 1b4mA6 LEU 63 H -0.11 0.48 0.15 -0.55 8.37 8.35 1b4mA6 LEU 63 HA -0.16 0.14 0.42 -0.75 4.35 3.99 1b4mA6 LEU 63 HB2 -0.24 -0.11 0.06 -0.04 1.64 1.31 1b4mA6 LEU 63 HB3 -0.27 -0.19 0.29 -0.04 1.64 1.42 1b4mA6 LEU 63 HG 0.08 0.07 0.06 -0.04 1.64 1.81 1b4mA6 LEU 63 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.39 1b4mA6 LEU 63 HD23 -0.28 -0.05 0.02 -0.04 0.89 0.55 1b4mA6 ASP 64 H -0.12 0.53 -0.48 -0.55 8.40 7.79 1b4mA6 ASP 64 HA -0.04 -0.06 0.41 -0.75 4.63 4.18 1b4mA6 ASP 64 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 1b4mA6 ASP 64 HB3 -0.10 0.06 0.18 -0.04 2.70 2.80 1b4mA6 PHE 65 H 0.02 0.31 0.41 -0.55 8.34 8.53 1b4mA6 PHE 65 HA -0.04 0.21 0.80 -0.75 4.62 4.84 1b4mA6 PHE 65 HB2 -0.21 0.19 0.01 -0.04 3.15 3.09 1b4mA6 PHE 65 HB3 -0.12 -0.17 -0.04 -0.04 3.06 2.70 1b4mA6 PHE 65 HD2 -0.11 -0.11 -0.13 -0.04 7.28 6.89 1b4mA6 PHE 65 HE2 -0.07 -0.08 -0.04 -0.04 7.38 7.15 1b4mA6 PHE 65 HZ -0.24 0.06 0.02 -0.04 7.32 7.12 1b4mA6 THR 66 H 0.41 0.27 0.08 -0.55 8.28 8.49 1b4mA6 THR 66 HA 0.19 -0.19 0.53 -0.75 4.39 4.17 1b4mA6 THR 66 HB 0.13 -0.03 -0.18 -0.04 4.32 4.20 1b4mA6 THR 66 HG23 0.12 0.02 -0.16 -0.04 1.22 1.16 1b4mA6 VAL 67 H 0.17 -0.01 -0.03 -0.55 8.24 7.82 1b4mA6 VAL 67 HA -0.05 0.00 0.27 -0.75 4.13 3.59 1b4mA6 VAL 67 HB 0.05 -0.11 0.04 -0.04 2.12 2.06 1b4mA6 VAL 67 HG13 0.29 0.02 0.02 -0.04 0.97 1.27 1b4mA6 VAL 67 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1b4mA6 GLY 68 H -0.00 0.74 0.43 -0.55 8.43 9.05 1b4mA6 GLY 68 HA2 0.04 -0.01 0.45 -0.51 4.01 3.98 1b4mA6 GLY 68 HA3 0.06 0.14 0.59 -0.51 4.01 4.30 1b4mA6 VAL 69 H 0.14 0.31 -0.21 -0.55 8.24 7.93 1b4mA6 VAL 69 HA 0.08 0.10 0.41 -0.75 4.13 3.97 1b4mA6 VAL 69 HB 0.29 -0.03 0.16 -0.04 2.12 2.50 1b4mA6 VAL 69 HG13 0.21 -0.03 -0.43 -0.04 0.97 0.69 1b4mA6 VAL 69 HG23 0.11 -0.02 -0.01 -0.04 0.95 0.98 1b4mA6 GLU 70 H 0.19 -0.06 -0.09 -0.55 8.60 8.09 1b4mA6 GLU 70 HA 0.15 -0.14 0.25 -0.75 4.29 3.79 1b4mA6 GLU 70 HB2 0.05 -0.01 -0.20 -0.04 2.09 1.89 1b4mA6 GLU 70 HB3 0.05 0.23 0.22 -0.04 1.99 2.45 1b4mA6 GLU 70 HG2 0.05 -0.01 -0.23 -0.04 2.34 2.11 1b4mA6 GLU 70 HG3 0.06 -0.11 -0.20 -0.04 2.34 2.04 1b4mA6 PHE 71 H 0.46 0.33 -0.00 -0.55 8.34 8.58 1b4mA6 PHE 71 HA 0.04 0.14 0.40 -0.75 4.62 4.45 1b4mA6 PHE 71 HB2 0.42 0.13 0.23 -0.04 3.15 3.89 1b4mA6 PHE 71 HB3 0.15 -0.01 0.21 -0.04 3.06 3.37 1b4mA6 PHE 71 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.11 1b4mA6 PHE 71 HE2 -0.27 -0.02 0.01 -0.04 7.38 7.06 1b4mA6 PHE 71 HZ -0.26 0.01 0.02 -0.04 7.32 7.05 1b4mA6 ASP 72 H -0.02 0.70 0.32 -0.55 8.40 8.85 1b4mA6 ASP 72 HA 0.05 -0.14 0.23 -0.75 4.63 4.01 1b4mA6 ASP 72 HB2 -0.06 0.04 0.24 -0.04 2.71 2.87 1b4mA6 ASP 72 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.73 1b4mA6 GLU 73 H 0.11 0.19 0.41 -0.55 8.60 8.76 1b4mA6 GLU 73 HA 0.10 -0.24 0.43 -0.75 4.29 3.83 1b4mA6 GLU 73 HB2 0.07 0.30 0.04 -0.04 2.09 2.45 1b4mA6 GLU 73 HB3 0.07 -0.23 0.21 -0.04 1.99 2.00 1b4mA6 GLU 73 HG2 0.04 -0.00 -0.56 -0.04 2.34 1.79 1b4mA6 GLU 73 HG3 0.05 -0.11 -0.54 -0.04 2.34 1.70 1b4mA6 HIS 74 H 0.11 -0.05 0.27 -0.55 8.41 8.19 1b4mA6 HIS 74 HA 0.04 0.03 0.51 -0.75 4.63 4.45 1b4mA6 HIS 74 HB2 0.00 0.06 -0.16 -0.04 3.26 3.12 1b4mA6 HIS 74 HB3 0.05 0.14 0.47 -0.04 3.20 3.82 1b4mA6 HIS 74 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.94 1b4mA6 HIS 74 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1b4mA6 THR 75 H -0.15 0.40 0.34 -0.55 8.28 8.32 1b4mA6 THR 75 HA -0.09 0.17 0.71 -0.75 4.39 4.42 1b4mA6 THR 75 HB -0.00 0.03 0.16 -0.04 4.32 4.46 1b4mA6 THR 75 HG23 0.04 0.06 -0.36 -0.04 1.22 0.91 1b4mA6 LYS 76 H -0.01 0.02 0.12 -0.55 8.42 8.00 1b4mA6 LYS 76 HA -0.03 0.08 0.10 -0.75 4.32 3.72 1b4mA6 LYS 76 HB2 -0.03 0.06 -0.03 -0.04 1.87 1.83 1b4mA6 LYS 76 HB3 -0.08 0.22 0.31 -0.04 1.79 2.20 1b4mA6 LYS 76 HG2 -0.07 -0.30 -0.24 -0.04 1.46 0.82 1b4mA6 LYS 76 HG3 -0.03 0.06 -0.18 -0.04 1.46 1.26 1b4mA6 LYS 76 HD2 -0.17 0.09 -0.11 -0.04 1.69 1.46 1b4mA6 LYS 76 HD3 -0.54 -0.05 -0.35 -0.04 1.68 0.70 1b4mA6 LYS 76 HE2 0.12 0.02 -0.08 -0.04 2.99 3.01 1b4mA6 LYS 76 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1b4mA6 GLY 77 H 0.05 0.09 0.12 -0.55 8.43 8.14 1b4mA6 GLY 77 HA2 -0.01 0.15 0.34 -0.51 4.01 3.98 1b4mA6 GLY 77 HA3 0.07 0.04 0.31 -0.51 4.01 3.92 1b4mA6 LEU 78 H 0.06 -0.16 -0.46 -0.55 8.37 7.26 1b4mA6 LEU 78 HA -0.03 0.15 0.60 -0.75 4.35 4.32 1b4mA6 LEU 78 HB2 0.10 -0.02 -0.17 -0.04 1.64 1.51 1b4mA6 LEU 78 HB3 0.03 -0.04 0.09 -0.04 1.64 1.69 1b4mA6 LEU 78 HG -0.13 0.04 -0.11 -0.04 1.64 1.40 1b4mA6 LEU 78 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1b4mA6 LEU 78 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1b4mA6 ASP 79 H -0.05 0.29 -0.07 -0.55 8.40 8.03 1b4mA6 ASP 79 HA -0.05 0.14 0.30 -0.75 4.63 4.26 1b4mA6 ASP 79 HB2 -0.06 -0.04 -0.19 -0.04 2.71 2.39 1b4mA6 ASP 79 HB3 -0.02 -0.09 0.36 -0.04 2.70 2.91 1b4mA6 GLY 80 H -0.02 0.09 -0.13 -0.55 8.43 7.83 1b4mA6 GLY 80 HA2 -0.03 0.05 0.02 -0.51 4.01 3.54 1b4mA6 GLY 80 HA3 -0.02 0.26 0.85 -0.51 4.01 4.59 1b4mA6 ARG 81 H -0.01 0.02 0.06 -0.55 8.46 7.98 1b4mA6 ARG 81 HA 0.01 0.29 0.74 -0.75 4.34 4.63 1b4mA6 ARG 81 HB2 0.01 -0.04 -0.13 -0.04 1.90 1.70 1b4mA6 ARG 81 HB3 0.02 -0.07 -0.09 -0.04 1.80 1.62 1b4mA6 ARG 81 HG2 0.01 0.09 0.10 -0.04 1.67 1.83 1b4mA6 ARG 81 HG3 0.01 0.10 -0.09 -0.04 1.67 1.64 1b4mA6 ARG 81 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.07 1b4mA6 ARG 81 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.05 1b4mA6 ASN 82 H 0.02 0.24 0.01 -0.55 8.53 8.26 1b4mA6 ASN 82 HA 0.05 -0.14 0.90 -0.75 4.76 4.82 1b4mA6 ASN 82 HB2 0.03 0.05 0.21 -0.04 2.88 3.13 1b4mA6 ASN 82 HB3 0.04 0.07 0.10 -0.04 2.79 2.96 1b4mA6 ASN 82 HD21 0.03 0.05 -0.11 -0.04 7.03 6.97 1b4mA6 ASN 82 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 1b4mA6 VAL 83 H 0.06 0.10 0.04 -0.55 8.24 7.89 1b4mA6 VAL 83 HA 0.04 0.39 0.86 -0.75 4.13 4.66 1b4mA6 VAL 83 HB 0.07 0.03 -0.11 -0.04 2.12 2.07 1b4mA6 VAL 83 HG13 0.05 -0.00 -0.64 -0.04 0.97 0.34 1b4mA6 VAL 83 HG23 0.03 0.03 -0.31 -0.04 0.95 0.66 1b4mA6 LYS 84 H 0.04 0.62 0.11 -0.55 8.42 8.63 1b4mA6 LYS 84 HA 0.06 0.08 0.43 -0.75 4.32 4.14 1b4mA6 LYS 84 HB2 0.02 0.24 0.30 -0.04 1.87 2.39 1b4mA6 LYS 84 HB3 0.01 -0.04 0.32 -0.04 1.79 2.05 1b4mA6 LYS 84 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1b4mA6 LYS 84 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 1b4mA6 LYS 84 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1b4mA6 LYS 84 HD3 0.04 -0.07 -0.09 -0.04 1.68 1.52 1b4mA6 LYS 84 HE2 0.02 0.03 0.00 -0.04 2.99 3.01 1b4mA6 LYS 84 HE3 0.02 0.04 0.09 -0.04 2.99 3.10 1b4mA6 THR 85 H 0.13 0.75 0.44 -0.55 8.28 9.06 1b4mA6 THR 85 HA 0.06 -0.08 0.31 -0.75 4.39 3.93 1b4mA6 THR 85 HB 0.34 0.37 0.31 -0.04 4.32 5.30 1b4mA6 THR 85 HG23 0.32 -0.02 0.01 -0.04 1.22 1.49 1b4mA6 LEU 86 H -0.02 0.69 0.06 -0.55 8.37 8.54 1b4mA6 LEU 86 HA 0.03 -0.00 0.34 -0.75 4.35 3.96 1b4mA6 LEU 86 HB2 -0.06 0.28 0.11 -0.04 1.64 1.92 1b4mA6 LEU 86 HB3 -0.15 -0.19 -0.04 -0.04 1.64 1.22 1b4mA6 LEU 86 HG -0.03 -0.11 0.08 -0.04 1.64 1.55 1b4mA6 LEU 86 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1b4mA6 LEU 86 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 1b4mA6 VAL 87 H -0.09 0.20 0.15 -0.55 8.24 7.96 1b4mA6 VAL 87 HA -0.47 0.17 0.64 -0.75 4.13 3.72 1b4mA6 VAL 87 HB -0.82 0.19 -0.03 -0.04 2.12 1.41 1b4mA6 VAL 87 HG13 0.25 0.06 0.07 -0.04 0.97 1.31 1b4mA6 VAL 87 HG23 -0.15 0.04 -0.41 -0.04 0.95 0.39 1b4mA6 THR 88 H -0.40 0.69 0.27 -0.55 8.28 8.29 1b4mA6 THR 88 HA -0.24 0.04 0.76 -0.75 4.39 4.19 1b4mA6 THR 88 HB -0.13 -0.11 -0.27 -0.04 4.32 3.77 1b4mA6 THR 88 HG23 -0.09 0.00 -0.13 -0.04 1.22 0.96 1b4mA6 TRP 89 H 0.03 0.19 0.22 -0.55 7.97 7.86 1b4mA6 TRP 89 HA -0.01 0.13 0.83 -0.75 4.62 4.82 1b4mA6 TRP 89 HB2 0.00 0.06 0.10 -0.04 3.23 3.35 1b4mA6 TRP 89 HB3 -0.00 0.01 -0.07 -0.04 3.23 3.12 1b4mA6 TRP 89 HD1 0.02 0.09 0.00 -0.04 7.22 7.30 1b4mA6 TRP 89 HE1 0.05 -0.07 -0.01 -0.04 10.20 10.13 1b4mA6 TRP 89 HE3 -0.01 -0.09 0.07 -0.04 7.59 7.53 1b4mA6 TRP 89 HZ2 0.06 -0.09 -0.06 -0.04 7.44 7.30 1b4mA6 TRP 89 HZ3 -0.04 -0.16 -0.31 -0.04 7.13 6.57 1b4mA6 TRP 89 HH2 -0.12 -0.04 -0.11 -0.04 7.19 6.88 1b4mA6 GLU 90 H 0.44 0.23 0.39 -0.55 8.60 9.11 1b4mA6 GLU 90 HA 0.09 0.26 0.86 -0.75 4.29 4.74 1b4mA6 GLU 90 HB2 0.10 0.03 -0.01 -0.04 2.09 2.16 1b4mA6 GLU 90 HB3 0.16 -0.26 0.15 -0.04 1.99 2.00 1b4mA6 GLU 90 HG2 0.10 0.03 -0.05 -0.04 2.34 2.38 1b4mA6 GLU 90 HG3 0.07 0.01 -0.15 -0.04 2.34 2.23 1b4mA6 GLY 91 H 0.24 -0.26 0.17 -0.55 8.43 8.04 1b4mA6 GLY 91 HA2 0.05 0.12 0.36 -0.51 4.01 4.03 1b4mA6 GLY 91 HA3 0.05 0.13 0.36 -0.51 4.01 4.04 1b4mA6 ASN 92 H 0.12 0.15 0.12 -0.55 8.53 8.38 1b4mA6 ASN 92 HA -0.03 0.12 0.58 -0.75 4.76 4.67 1b4mA6 ASN 92 HB2 0.02 0.00 0.25 -0.04 2.88 3.12 1b4mA6 ASN 92 HB3 -0.02 0.13 0.11 -0.04 2.79 2.96 1b4mA6 ASN 92 HD21 0.03 0.08 -0.06 -0.04 7.03 7.04 1b4mA6 ASN 92 HD22 0.06 -0.02 -0.00 -0.04 7.74 7.74 1b4mA6 THR 93 H 0.42 -0.03 0.19 -0.55 8.28 8.32 1b4mA6 THR 93 HA 0.34 0.01 0.43 -0.75 4.39 4.42 1b4mA6 THR 93 HB 0.18 0.16 -0.15 -0.04 4.32 4.46 1b4mA6 THR 93 HG23 0.16 -0.01 -0.17 -0.04 1.22 1.17 1b4mA6 LEU 94 H 0.01 0.13 0.09 -0.55 8.37 8.05 1b4mA6 LEU 94 HA -0.79 0.27 0.76 -0.75 4.35 3.83 1b4mA6 LEU 94 HB2 -0.23 -0.07 0.04 -0.04 1.64 1.34 1b4mA6 LEU 94 HB3 0.02 -0.03 0.17 -0.04 1.64 1.76 1b4mA6 LEU 94 HG -0.52 0.12 -0.27 -0.04 1.64 0.94 1b4mA6 LEU 94 HD13 -0.61 -0.01 -0.12 -0.04 0.93 0.15 1b4mA6 LEU 94 HD23 -0.23 0.00 -0.04 -0.04 0.89 0.58 1b4mA6 VAL 95 H -0.36 0.47 0.28 -0.55 8.24 8.09 1b4mA6 VAL 95 HA -0.36 0.07 0.62 -0.75 4.13 3.72 1b4mA6 VAL 95 HB -0.21 -0.00 0.02 -0.04 2.12 1.89 1b4mA6 VAL 95 HG13 -0.15 0.01 -0.26 -0.04 0.97 0.53 1b4mA6 VAL 95 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1b4mA6 CYS 96 H -0.74 0.30 0.21 -0.55 8.50 7.72 1b4mA6 CYS 96 HA -0.55 0.02 0.68 -0.75 4.58 3.98 1b4mA6 CYS 96 HB2 -2.39 0.21 0.30 -0.04 2.97 1.05 1b4mA6 CYS 96 HB3 -1.21 0.09 0.10 -0.04 2.97 1.91 1b4mA6 VAL 97 H -0.28 0.13 -0.13 -0.55 8.24 7.42 1b4mA6 VAL 97 HA -0.19 0.12 0.59 -0.75 4.13 3.90 1b4mA6 VAL 97 HB -0.11 0.02 0.16 -0.04 2.12 2.15 1b4mA6 VAL 97 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1b4mA6 VAL 97 HG23 -0.16 0.03 -0.27 -0.04 0.95 0.51 1b4mA6 GLN 98 H -0.15 0.22 -0.10 -0.55 8.47 7.90 1b4mA6 GLN 98 HA 0.02 0.04 -0.02 -0.75 4.36 3.65 1b4mA6 GLN 98 HB2 0.05 0.07 -0.31 -0.04 2.15 1.91 1b4mA6 GLN 98 HB3 0.05 -0.27 -0.27 -0.04 2.02 1.49 1b4mA6 GLN 98 HG2 0.09 -0.06 -0.18 -0.04 2.40 2.20 1b4mA6 GLN 98 HG3 0.11 0.00 -0.14 -0.04 2.39 2.32 1b4mA6 GLN 98 HE21 0.09 -0.10 -0.05 -0.04 6.97 6.87 1b4mA6 GLN 98 HE22 0.10 -0.00 0.02 -0.04 7.69 7.77 1b4mA6 LYS 99 H 0.01 0.44 0.13 -0.55 8.42 8.45 1b4mA6 LYS 99 HA -0.00 0.10 0.73 -0.75 4.32 4.39 1b4mA6 LYS 99 HB2 -0.01 0.24 0.26 -0.04 1.87 2.32 1b4mA6 LYS 99 HB3 0.01 -0.05 0.30 -0.04 1.79 2.00 1b4mA6 LYS 99 HG2 0.00 0.03 -0.07 -0.04 1.46 1.39 1b4mA6 LYS 99 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1b4mA6 LYS 99 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1b4mA6 LYS 99 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1b4mA6 LYS 99 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1b4mA6 LYS 99 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1b4mA6 GLY 100 H 0.02 0.28 0.02 -0.55 8.43 8.20 1b4mA6 GLY 100 HA2 0.02 0.06 0.43 -0.51 4.01 4.01 1b4mA6 GLY 100 HA3 0.02 -0.08 0.31 -0.51 4.01 3.75 1b4mA6 GLU 101 H 0.01 0.09 0.07 -0.55 8.60 8.22 1b4mA6 GLU 101 HA 0.01 0.11 0.34 -0.75 4.29 4.00 1b4mA6 GLU 101 HB2 0.01 0.30 0.12 -0.04 2.09 2.48 1b4mA6 GLU 101 HB3 0.01 -0.18 -0.05 -0.04 1.99 1.72 1b4mA6 GLU 101 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1b4mA6 GLU 101 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1b4mA6 LYS 102 H 0.01 0.07 0.15 -0.55 8.42 8.10 1b4mA6 LYS 102 HA 0.01 0.18 0.60 -0.75 4.32 4.35 1b4mA6 LYS 102 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 1b4mA6 LYS 102 HB3 0.01 -0.09 0.14 -0.04 1.79 1.80 1b4mA6 LYS 102 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 1b4mA6 LYS 102 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1b4mA6 LYS 102 HD2 0.01 -0.09 -0.10 -0.04 1.69 1.47 1b4mA6 LYS 102 HD3 0.01 -0.06 -0.57 -0.04 1.68 1.02 1b4mA6 LYS 102 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1b4mA6 LYS 102 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1b4mA6 GLU 103 H 0.01 -0.12 0.11 -0.55 8.60 8.06 1b4mA6 GLU 103 HA 0.02 0.22 0.76 -0.75 4.29 4.53 1b4mA6 GLU 103 HB2 0.02 -0.14 0.07 -0.04 2.09 2.00 1b4mA6 GLU 103 HB3 0.02 0.15 -0.05 -0.04 1.99 2.07 1b4mA6 GLU 103 HG2 0.02 -0.11 -0.62 -0.04 2.34 1.59 1b4mA6 GLU 103 HG3 0.02 0.11 -0.21 -0.04 2.34 2.22 1b4mA6 ASN 104 H 0.02 0.08 0.18 -0.55 8.53 8.26 1b4mA6 ASN 104 HA 0.01 0.29 0.97 -0.75 4.76 5.28 1b4mA6 ASN 104 HB2 0.02 -0.09 0.08 -0.04 2.88 2.85 1b4mA6 ASN 104 HB3 0.01 0.15 0.04 -0.04 2.79 2.94 1b4mA6 ASN 104 HD21 0.01 0.11 -0.31 -0.04 7.03 6.80 1b4mA6 ASN 104 HD22 0.01 0.15 -0.21 -0.04 7.74 7.65 1b4mA6 ARG 105 H 0.03 0.49 0.09 -0.55 8.46 8.51 1b4mA6 ARG 105 HA 0.08 0.30 0.70 -0.75 4.34 4.68 1b4mA6 ARG 105 HB2 0.05 -0.06 -0.08 -0.04 1.90 1.77 1b4mA6 ARG 105 HB3 0.08 0.00 0.08 -0.04 1.80 1.92 1b4mA6 ARG 105 HG2 0.07 0.01 -0.01 -0.04 1.67 1.70 1b4mA6 ARG 105 HG3 0.14 0.04 0.10 -0.04 1.67 1.90 1b4mA6 ARG 105 HD2 0.16 0.06 0.03 -0.04 3.22 3.42 1b4mA6 ARG 105 HD3 0.09 -0.04 0.05 -0.04 3.22 3.28 1b4mA6 GLY 106 H 0.02 -0.03 -0.34 -0.55 8.43 7.53 1b4mA6 GLY 106 HA2 -0.07 -0.10 0.60 -0.51 4.01 3.94 1b4mA6 GLY 106 HA3 -0.07 0.06 0.34 -0.51 4.01 3.83 1b4mA6 TRP 107 H -0.10 0.24 0.34 -0.55 7.97 7.91 1b4mA6 TRP 107 HA -0.19 0.06 0.81 -0.75 4.62 4.55 1b4mA6 TRP 107 HB2 -0.18 0.00 0.03 -0.04 3.23 3.05 1b4mA6 TRP 107 HB3 -0.14 0.06 0.05 -0.04 3.23 3.16 1b4mA6 TRP 107 HD1 -0.25 0.02 -0.23 -0.04 7.22 6.72 1b4mA6 TRP 107 HE1 -0.28 -0.08 -0.16 -0.04 10.20 9.65 1b4mA6 TRP 107 HE3 -0.16 0.04 0.13 -0.04 7.59 7.55 1b4mA6 TRP 107 HZ2 -0.48 -0.04 -0.04 -0.04 7.44 6.84 1b4mA6 TRP 107 HZ3 -0.19 0.03 0.00 -0.04 7.13 6.93 1b4mA6 TRP 107 HH2 -0.80 0.06 -0.03 -0.04 7.19 6.38 1b4mA6 LYS 108 H -0.28 0.26 -0.01 -0.55 8.42 7.83 1b4mA6 LYS 108 HA -0.93 0.14 0.71 -0.75 4.32 3.50 1b4mA6 LYS 108 HB2 -0.85 0.11 -0.02 -0.04 1.87 1.07 1b4mA6 LYS 108 HB3 -0.57 -0.14 0.10 -0.04 1.79 1.13 1b4mA6 LYS 108 HG2 -0.38 -0.14 -0.54 -0.04 1.46 0.36 1b4mA6 LYS 108 HG3 -0.62 0.26 -0.05 -0.04 1.46 1.01 1b4mA6 LYS 108 HD2 0.07 0.05 -0.13 -0.04 1.69 1.64 1b4mA6 LYS 108 HD3 0.04 0.01 -0.13 -0.04 1.68 1.56 1b4mA6 LYS 108 HE2 -0.24 0.03 -0.31 -0.04 2.99 2.44 1b4mA6 LYS 108 HE3 -0.02 0.01 -0.17 -0.04 2.99 2.77 1b4mA6 GLN 109 H -0.53 0.41 0.24 -0.55 8.47 8.04 1b4mA6 GLN 109 HA -0.77 0.45 0.93 -0.75 4.36 4.22 1b4mA6 GLN 109 HB2 -0.19 -0.12 0.02 -0.04 2.15 1.82 1b4mA6 GLN 109 HB3 -0.21 -0.00 -0.07 -0.04 2.02 1.70 1b4mA6 GLN 109 HG2 -0.20 0.15 0.22 -0.04 2.40 2.53 1b4mA6 GLN 109 HG3 0.02 -0.12 0.04 -0.04 2.39 2.28 1b4mA6 GLN 109 HE21 -0.43 0.40 0.28 -0.04 6.97 7.17 1b4mA6 GLN 109 HE22 0.02 0.00 -0.06 -0.04 7.69 7.62 1b4mA6 TRP 110 H -0.22 0.02 0.06 -0.55 7.97 7.28 1b4mA6 TRP 110 HA -0.02 0.06 0.41 -0.75 4.62 4.31 1b4mA6 TRP 110 HB2 -0.05 0.07 0.07 -0.04 3.23 3.28 1b4mA6 TRP 110 HB3 -0.05 0.19 0.09 -0.04 3.23 3.42 1b4mA6 TRP 110 HD1 -0.05 -0.07 -0.06 -0.04 7.22 7.01 1b4mA6 TRP 110 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 1b4mA6 TRP 110 HE3 -0.07 0.01 -0.16 -0.04 7.59 7.34 1b4mA6 TRP 110 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 1b4mA6 TRP 110 HZ3 -0.08 -0.03 -0.12 -0.04 7.13 6.86 1b4mA6 TRP 110 HH2 -0.05 0.03 -0.08 -0.04 7.19 7.04 1b4mA6 VAL 111 H 0.07 0.05 0.10 -0.55 8.24 7.91 1b4mA6 VAL 111 HA 0.06 -0.05 0.34 -0.75 4.13 3.72 1b4mA6 VAL 111 HB 0.07 0.08 0.16 -0.04 2.12 2.39 1b4mA6 VAL 111 HG13 0.09 0.03 -0.04 -0.04 0.97 1.01 1b4mA6 VAL 111 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1b4mA6 GLU 112 H 0.24 0.18 0.10 -0.55 8.60 8.57 1b4mA6 GLU 112 HA 0.00 0.24 0.80 -0.75 4.29 4.57 1b4mA6 GLU 112 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 1b4mA6 GLU 112 HB3 -0.20 0.01 0.21 -0.04 1.99 1.97 1b4mA6 GLU 112 HG2 -0.10 0.23 -0.02 -0.04 2.34 2.41 1b4mA6 GLU 112 HG3 -0.30 -0.13 -0.04 -0.04 2.34 1.83 1b4mA6 GLY 113 H 0.10 0.19 -0.73 -0.55 8.43 7.45 1b4mA6 GLY 113 HA2 0.08 0.08 0.30 -0.51 4.01 3.97 1b4mA6 GLY 113 HA3 0.10 0.14 0.85 -0.51 4.01 4.59 1b4mA6 ASP 114 H 0.15 0.25 0.08 -0.55 8.40 8.34 1b4mA6 ASP 114 HA 0.18 0.20 0.73 -0.75 4.63 4.98 1b4mA6 ASP 114 HB2 0.12 0.02 0.08 -0.04 2.71 2.90 1b4mA6 ASP 114 HB3 0.10 0.03 0.19 -0.04 2.70 2.99 1b4mA6 LYS 115 H 0.27 0.22 -0.29 -0.55 8.42 8.06 1b4mA6 LYS 115 HA 0.60 -0.03 0.38 -0.75 4.32 4.52 1b4mA6 LYS 115 HB2 0.29 -0.22 -0.38 -0.04 1.87 1.52 1b4mA6 LYS 115 HB3 0.26 0.11 -0.22 -0.04 1.79 1.90 1b4mA6 LYS 115 HG2 0.33 -0.09 -0.10 -0.04 1.46 1.56 1b4mA6 LYS 115 HG3 0.11 0.05 -0.16 -0.04 1.46 1.42 1b4mA6 LYS 115 HD2 0.15 0.29 0.01 -0.04 1.69 2.09 1b4mA6 LYS 115 HD3 0.18 -0.05 -0.10 -0.04 1.68 1.67 1b4mA6 LYS 115 HE2 0.38 -0.00 -0.01 -0.04 2.99 3.32 1b4mA6 LYS 115 HE3 0.13 -0.04 0.03 -0.04 2.99 3.07 1b4mA6 LEU 116 H -0.06 0.04 0.01 -0.55 8.37 7.82 1b4mA6 LEU 116 HA -0.24 0.08 0.59 -0.75 4.35 4.03 1b4mA6 LEU 116 HB2 -1.48 0.01 0.01 -0.04 1.64 0.14 1b4mA6 LEU 116 HB3 -1.16 -0.04 -0.03 -0.04 1.64 0.38 1b4mA6 LEU 116 HG -1.35 0.06 -0.09 -0.04 1.64 0.22 1b4mA6 LEU 116 HD13 -0.37 -0.03 0.00 -0.04 0.93 0.49 1b4mA6 LEU 116 HD23 -0.45 -0.01 -0.25 -0.04 0.89 0.14 1b4mA6 TYR 117 H -0.34 0.02 -0.02 -0.55 8.29 7.41 1b4mA6 TYR 117 HA -0.12 0.19 0.64 -0.75 4.56 4.52 1b4mA6 TYR 117 HB2 0.25 -0.08 -0.09 -0.04 3.06 3.10 1b4mA6 TYR 117 HB3 0.34 0.05 0.08 -0.04 2.98 3.40 1b4mA6 TYR 117 HD2 0.14 -0.09 -0.24 -0.04 7.15 6.92 1b4mA6 TYR 117 HE2 0.11 0.02 -0.04 -0.04 6.85 6.90 1b4mA6 LEU 118 H -0.27 0.16 -0.16 -0.55 8.37 7.56 1b4mA6 LEU 118 HA -0.20 0.45 0.70 -0.75 4.35 4.54 1b4mA6 LEU 118 HB2 0.18 -0.03 0.10 -0.04 1.64 1.85 1b4mA6 LEU 118 HB3 0.03 0.03 0.13 -0.04 1.64 1.80 1b4mA6 LEU 118 HG -0.45 -0.10 -0.10 -0.04 1.64 0.95 1b4mA6 LEU 118 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 1b4mA6 LEU 118 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 1b4mA6 GLU 119 H -0.20 0.54 -0.35 -0.55 8.60 8.04 1b4mA6 GLU 119 HA 0.09 -0.04 0.59 -0.75 4.29 4.17 1b4mA6 GLU 119 HB2 0.38 0.00 0.11 -0.04 2.09 2.55 1b4mA6 GLU 119 HB3 0.34 0.12 0.06 -0.04 1.99 2.47 1b4mA6 GLU 119 HG2 0.28 -0.10 0.06 -0.04 2.34 2.53 1b4mA6 GLU 119 HG3 0.54 -0.10 -0.09 -0.04 2.34 2.65 1b4mA6 LEU 120 H -0.01 0.10 0.21 -0.55 8.37 8.12 1b4mA6 LEU 120 HA -0.02 0.13 0.92 -0.75 4.35 4.62 1b4mA6 LEU 120 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 1b4mA6 LEU 120 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1b4mA6 LEU 120 HG -0.17 -0.08 -0.40 -0.04 1.64 0.94 1b4mA6 LEU 120 HD13 -0.37 0.04 -0.12 -0.04 0.93 0.43 1b4mA6 LEU 120 HD23 -0.37 -0.01 -0.04 -0.04 0.89 0.43 1b4mA6 THR 121 H 0.01 0.55 0.23 -0.55 8.28 8.52 1b4mA6 THR 121 HA 0.03 -0.01 0.78 -0.75 4.39 4.43 1b4mA6 THR 121 HB 0.01 0.16 0.08 -0.04 4.32 4.53 1b4mA6 THR 121 HG23 0.03 -0.01 0.09 -0.04 1.22 1.28 1b4mA6 CYS 122 H 0.05 -0.24 0.06 -0.55 8.50 7.82 1b4mA6 CYS 122 HA 0.09 0.21 0.68 -0.75 4.58 4.80 1b4mA6 CYS 122 HB2 0.16 0.06 0.16 -0.04 2.97 3.31 1b4mA6 CYS 122 HB3 0.29 0.11 0.07 -0.04 2.97 3.39 1b4mA6 GLY 123 H 0.04 0.66 0.27 -0.55 8.43 8.85 1b4mA6 GLY 123 HA2 0.02 -0.10 0.43 -0.51 4.01 3.85 1b4mA6 GLY 123 HA3 0.03 0.22 0.42 -0.51 4.01 4.17 1b4mA6 ASP 124 H 0.03 -0.14 -0.09 -0.55 8.40 7.65 1b4mA6 ASP 124 HA 0.03 -0.04 0.31 -0.75 4.63 4.17 1b4mA6 ASP 124 HB2 0.02 0.26 0.46 -0.04 2.71 3.41 1b4mA6 ASP 124 HB3 0.02 0.00 0.19 -0.04 2.70 2.87 1b4mA6 GLN 125 H 0.04 -0.26 -0.08 -0.55 8.47 7.63 1b4mA6 GLN 125 HA 0.04 0.24 0.62 -0.75 4.36 4.51 1b4mA6 GLN 125 HB2 0.06 0.21 -0.03 -0.04 2.15 2.36 1b4mA6 GLN 125 HB3 0.07 -0.08 0.03 -0.04 2.02 2.00 1b4mA6 GLN 125 HG2 0.03 0.14 -0.17 -0.04 2.40 2.37 1b4mA6 GLN 125 HG3 0.03 0.06 -0.02 -0.04 2.39 2.42 1b4mA6 GLN 125 HE21 0.05 0.24 -0.22 -0.04 6.97 7.00 1b4mA6 GLN 125 HE22 0.04 -0.12 -0.06 -0.04 7.69 7.51 1b4mA6 VAL 126 H 0.04 -0.03 -0.13 -0.55 8.24 7.57 1b4mA6 VAL 126 HA 0.04 0.02 0.46 -0.75 4.13 3.89 1b4mA6 VAL 126 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 1b4mA6 VAL 126 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1b4mA6 VAL 126 HG23 0.08 0.06 -0.07 -0.04 0.95 0.98 1b4mA6 CYS 127 H 0.00 -0.07 -0.08 -0.55 8.50 7.80 1b4mA6 CYS 127 HA 0.04 -0.00 0.48 -0.75 4.58 4.34 1b4mA6 CYS 127 HB2 -0.07 0.06 -0.01 -0.04 2.97 2.91 1b4mA6 CYS 127 HB3 -0.13 -0.07 -0.06 -0.04 2.97 2.67 1b4mA6 ARG 128 H 0.07 0.06 0.05 -0.55 8.46 8.08 1b4mA6 ARG 128 HA 0.13 0.10 0.88 -0.75 4.34 4.70 1b4mA6 ARG 128 HB2 0.13 -0.00 0.12 -0.04 1.90 2.11 1b4mA6 ARG 128 HB3 0.17 0.05 0.04 -0.04 1.80 2.02 1b4mA6 ARG 128 HG2 0.09 0.01 -0.04 -0.04 1.67 1.69 1b4mA6 ARG 128 HG3 0.09 0.29 -0.39 -0.04 1.67 1.61 1b4mA6 ARG 128 HD2 0.07 -0.08 0.10 -0.04 3.22 3.27 1b4mA6 ARG 128 HD3 0.08 -0.06 0.13 -0.04 3.22 3.33 1b4mA6 GLN 129 H 0.10 0.14 -0.14 -0.55 8.47 8.02 1b4mA6 GLN 129 HA 0.06 0.04 0.68 -0.75 4.36 4.38 1b4mA6 GLN 129 HB2 0.25 -0.18 -0.08 -0.04 2.15 2.09 1b4mA6 GLN 129 HB3 0.12 0.03 0.13 -0.04 2.02 2.25 1b4mA6 GLN 129 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.38 1b4mA6 GLN 129 HG3 0.06 0.14 0.04 -0.04 2.39 2.59 1b4mA6 GLN 129 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 1b4mA6 GLN 129 HE22 0.08 -0.06 -0.00 -0.04 7.69 7.67 1b4mA6 VAL 130 H -0.03 0.39 0.30 -0.55 8.24 8.35 1b4mA6 VAL 130 HA -0.17 0.11 0.78 -0.75 4.13 4.10 1b4mA6 VAL 130 HB -0.03 0.04 0.06 -0.04 2.12 2.15 1b4mA6 VAL 130 HG13 -0.02 -0.03 0.02 -0.04 0.97 0.91 1b4mA6 VAL 130 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 1b4mA6 PHE 131 H -0.01 0.21 0.16 -0.55 8.34 8.15 1b4mA6 PHE 131 HA 0.01 0.19 0.95 -0.75 4.62 5.01 1b4mA6 PHE 131 HB2 -0.16 0.32 0.07 -0.04 3.15 3.34 1b4mA6 PHE 131 HB3 0.15 -0.20 0.10 -0.04 3.06 3.06 1b4mA6 PHE 131 HD2 -0.09 -0.03 -0.34 -0.04 7.28 6.78 1b4mA6 PHE 131 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.11 1b4mA6 PHE 131 HZ -0.10 0.01 -0.07 -0.04 7.32 7.13 1b4mA6 LYS 132 H 0.40 0.01 0.02 -0.55 8.42 8.30 1b4mA6 LYS 132 HA 0.21 0.15 0.55 -0.75 4.32 4.47 1b4mA6 LYS 132 HB2 0.07 0.19 -0.09 -0.04 1.87 1.99 1b4mA6 LYS 132 HB3 0.07 -0.16 -0.10 -0.04 1.79 1.56 1b4mA6 LYS 132 HG2 0.03 0.02 -0.09 -0.04 1.46 1.38 1b4mA6 LYS 132 HG3 0.04 -0.19 -0.30 -0.04 1.46 0.97 1b4mA6 LYS 132 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.66 1b4mA6 LYS 132 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1b4mA6 LYS 132 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.73 1b4mA6 LYS 132 HE3 -0.00 0.35 -0.27 -0.04 2.99 3.02 1b4mA6 LYS 133 H 0.29 0.40 0.26 -0.55 8.42 8.82 1b4mA6 LYS 133 HA -0.46 -0.06 0.53 -0.75 4.32 3.57 1b4mA6 LYS 133 HB2 0.04 -0.01 0.07 -0.04 1.87 1.92 1b4mA6 LYS 133 HB3 -0.16 0.09 0.28 -0.04 1.79 1.96 1b4mA6 LYS 133 HG2 -0.85 0.06 -0.06 -0.04 1.46 0.57 1b4mA6 LYS 133 HG3 -3.18 -0.12 -0.02 -0.04 1.46 -1.90 1b4mA6 LYS 133 HD2 -0.49 0.09 -0.01 -0.04 1.69 1.23 1b4mA6 LYS 133 HD3 -0.23 -0.05 -0.05 -0.04 1.68 1.31 1b4mA6 LYS 133 HE2 -0.08 0.01 0.06 -0.04 2.99 2.94 1b4mA6 LYS 133 HE3 -0.24 0.01 0.04 -0.04 2.99 2.76 1b4mA6 LYS 134 H -0.12 0.03 0.64 -0.55 8.42 8.41 1b4mA6 LYS 134 HA -0.08 -0.07 0.26 -0.75 4.32 3.67 1b4mA6 LYS 134 HB2 -0.25 0.04 -0.54 -0.04 1.87 1.07 1b4mA6 LYS 134 HB3 -0.11 0.05 0.19 -0.04 1.79 1.88 1b4mA6 LYS 134 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1b4mA6 LYS 134 HG3 -0.19 -0.00 0.10 -0.04 1.46 1.32 1b4mA6 LYS 134 HD2 -0.16 0.06 0.01 -0.04 1.69 1.56 1b4mA6 LYS 134 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 1b4mA6 LYS 134 HE2 -0.12 -0.08 0.07 -0.04 2.99 2.82 1b4mA6 LYS 134 HE3 -0.17 0.01 0.06 -0.04 2.99 2.85