============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 7 1.040 3.357 15.548 16.918 -99.200 -91.000 TRP6 7 1.020 4.952 15.748 15.189 -99.200 -91.000 TYR 8 0.840 5.561 21.946 11.637 -99.200 -91.000 PHE 9 1.000 1.682 23.882 18.911 -99.200 -91.000 PHE 31 1.000 5.653 16.235 21.766 -99.200 -91.000 TYR 43 0.840 11.260 20.966 10.272 -99.200 -91.000 PHE 50 1.000 8.580 21.181 39.019 -99.200 -91.000 HIS 60 0.900 13.376 26.543 23.312 -99.200 -91.000 TYR 61 0.840 16.527 18.981 23.909 -99.200 -91.000 PHE 71 1.000 12.810 14.634 8.951 -99.200 -91.000 TYR 72 0.840 21.281 14.464 12.036 -99.200 -91.000 PHE 79 1.000 14.742 8.394 15.282 -99.200 -91.000 TYR 88 0.840 14.874 6.424 19.932 -99.200 -91.000 TYR 89 0.840 14.953 11.388 20.596 -99.200 -91.000 HIS 92 0.900 13.916 4.494 23.202 -99.200 -91.000 HIS 98 0.900 9.876 13.489 31.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o4pA1 SER 1 HA -0.06 -0.08 0.24 -0.75 4.49 3.84 1o4pA1 SER 1 HB2 -0.05 0.05 0.09 -0.04 3.95 3.99 1o4pA1 SER 1 HB3 -0.06 -0.06 0.00 -0.04 3.93 3.77 1o4pA1 ILE 2 H -0.14 0.15 0.10 -0.55 8.25 7.81 1o4pA1 ILE 2 HA -0.32 0.02 0.33 -0.75 4.18 3.45 1o4pA1 ILE 2 HB -0.30 -0.06 0.12 -0.04 1.89 1.61 1o4pA1 ILE 2 HG12 -0.99 0.06 -0.28 -0.04 1.49 0.24 1o4pA1 ILE 2 HG13 -1.01 -0.01 -0.07 -0.04 1.21 0.09 1o4pA1 ILE 2 HG23 -0.16 0.01 0.09 -0.04 0.93 0.83 1o4pA1 ILE 2 HD13 -0.83 0.00 -0.06 -0.04 0.88 -0.04 1o4pA1 GLN 3 H -0.18 0.06 -0.34 -0.55 8.47 7.47 1o4pA1 GLN 3 HA -0.03 0.10 0.31 -0.75 4.36 3.98 1o4pA1 GLN 3 HB2 -0.05 -0.00 -0.00 -0.04 2.15 2.06 1o4pA1 GLN 3 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1o4pA1 GLN 3 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 1o4pA1 GLN 3 HG3 -0.08 -0.08 -0.01 -0.04 2.39 2.18 1o4pA1 GLN 3 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1o4pA1 GLN 3 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1o4pA1 ALA 4 H -0.16 0.68 -0.22 -0.55 8.40 8.15 1o4pA1 ALA 4 HA -0.10 0.12 0.67 -0.75 4.34 4.28 1o4pA1 ALA 4 HB3 -0.10 0.00 0.07 -0.04 1.41 1.33 1o4pA1 GLU 5 H -0.36 0.38 -0.17 -0.55 8.60 7.91 1o4pA1 GLU 5 HA -0.48 0.04 0.60 -0.75 4.29 3.70 1o4pA1 GLU 5 HB2 -1.31 0.06 0.16 -0.04 2.09 0.96 1o4pA1 GLU 5 HB3 -2.32 -0.10 0.06 -0.04 1.99 -0.42 1o4pA1 GLU 5 HG2 -0.50 0.08 -0.02 -0.04 2.34 1.86 1o4pA1 GLU 5 HG3 -0.95 -0.12 -0.01 -0.04 2.34 1.23 1o4pA1 GLU 6 H -0.33 0.13 0.19 -0.55 8.60 8.05 1o4pA1 GLU 6 HA -0.17 0.18 0.42 -0.75 4.29 3.96 1o4pA1 GLU 6 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 1o4pA1 GLU 6 HB3 -0.09 0.02 0.13 -0.04 1.99 2.01 1o4pA1 GLU 6 HG2 0.07 0.02 -0.26 -0.04 2.34 2.14 1o4pA1 GLU 6 HG3 0.03 0.03 -0.03 -0.04 2.34 2.34 1o4pA1 TRP 7 H -0.73 -0.04 -0.30 -0.55 7.97 6.36 1o4pA1 TRP 7 HA 0.19 0.27 0.80 -0.75 4.62 5.13 1o4pA1 TRP 7 HB2 0.04 -0.07 0.06 -0.04 3.23 3.23 1o4pA1 TRP 7 HB3 -0.23 0.05 0.05 -0.04 3.23 3.06 1o4pA1 TRP 7 HD1 0.12 0.05 -0.04 -0.04 7.22 7.31 1o4pA1 TRP 7 HE1 0.10 0.03 -0.03 -0.04 10.20 10.26 1o4pA1 TRP 7 HE3 0.24 -0.01 -0.43 -0.04 7.59 7.35 1o4pA1 TRP 7 HZ2 0.00 -0.03 -0.05 -0.04 7.44 7.32 1o4pA1 TRP 7 HZ3 0.01 -0.04 -0.10 -0.04 7.13 6.96 1o4pA1 TRP 7 HH2 -0.11 -0.17 -0.21 -0.04 7.19 6.67 1o4pA1 TYR 8 H -0.09 0.45 -0.35 -0.55 8.29 7.74 1o4pA1 TYR 8 HA 0.36 0.07 0.82 -0.75 4.56 5.05 1o4pA1 TYR 8 HB2 -0.26 -0.09 0.10 -0.04 3.06 2.76 1o4pA1 TYR 8 HB3 -0.17 0.23 0.19 -0.04 2.98 3.19 1o4pA1 TYR 8 HD2 0.09 0.07 -0.08 -0.04 7.15 7.18 1o4pA1 TYR 8 HE2 0.15 0.02 -0.14 -0.04 6.85 6.84 1o4pA1 PHE 9 H 0.11 0.78 0.40 -0.55 8.34 9.06 1o4pA1 PHE 9 HA -0.14 0.23 0.78 -0.75 4.62 4.74 1o4pA1 PHE 9 HB2 -0.07 0.03 0.05 -0.04 3.15 3.12 1o4pA1 PHE 9 HB3 -0.08 -0.08 0.06 -0.04 3.06 2.92 1o4pA1 PHE 9 HD2 -0.01 -0.08 -0.33 -0.04 7.28 6.82 1o4pA1 PHE 9 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 1o4pA1 PHE 9 HZ -0.04 0.26 0.01 -0.04 7.32 7.51 1o4pA1 GLY 10 H -1.36 0.05 -0.11 -0.55 8.43 6.46 1o4pA1 GLY 10 HA2 -0.54 -0.02 0.28 -0.51 4.01 3.22 1o4pA1 GLY 10 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 1o4pA1 LYS 11 H -0.00 0.17 0.13 -0.55 8.42 8.16 1o4pA1 LYS 11 HA 0.03 0.09 0.60 -0.75 4.32 4.29 1o4pA1 LYS 11 HB2 0.05 -0.04 0.11 -0.04 1.87 1.94 1o4pA1 LYS 11 HB3 0.02 0.03 0.24 -0.04 1.79 2.03 1o4pA1 LYS 11 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 1o4pA1 LYS 11 HG3 0.03 0.01 -0.01 -0.04 1.46 1.46 1o4pA1 LYS 11 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1o4pA1 LYS 11 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1o4pA1 LYS 11 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1o4pA1 LYS 11 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1o4pA1 ILE 12 H 0.02 0.39 0.18 -0.55 8.25 8.29 1o4pA1 ILE 12 HA 0.02 0.13 0.76 -0.75 4.18 4.34 1o4pA1 ILE 12 HB 0.05 -0.11 0.07 -0.04 1.89 1.86 1o4pA1 ILE 12 HG12 0.06 0.04 -0.12 -0.04 1.49 1.43 1o4pA1 ILE 12 HG13 0.03 -0.00 -0.25 -0.04 1.21 0.95 1o4pA1 ILE 12 HG23 0.08 0.06 -0.14 -0.04 0.93 0.89 1o4pA1 ILE 12 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.76 1o4pA1 THR 13 H 0.01 0.10 0.10 -0.55 8.28 7.95 1o4pA1 THR 13 HA -0.01 0.22 0.61 -0.75 4.39 4.45 1o4pA1 THR 13 HB -0.02 -0.07 0.15 -0.04 4.32 4.34 1o4pA1 THR 13 HG23 -0.00 0.06 0.02 -0.04 1.22 1.25 1o4pA1 ARG 14 H -0.05 0.18 0.16 -0.55 8.46 8.19 1o4pA1 ARG 14 HA -0.10 0.15 0.41 -0.75 4.34 4.04 1o4pA1 ARG 14 HB2 -0.19 0.02 0.12 -0.04 1.90 1.82 1o4pA1 ARG 14 HB3 -0.11 -0.04 0.14 -0.04 1.80 1.74 1o4pA1 ARG 14 HG2 -0.18 0.03 -0.23 -0.04 1.67 1.24 1o4pA1 ARG 14 HG3 -0.82 0.03 -0.03 -0.04 1.67 0.81 1o4pA1 ARG 14 HD2 -0.29 -0.03 0.00 -0.04 3.22 2.86 1o4pA1 ARG 14 HD3 -0.15 -0.00 -0.01 -0.04 3.22 3.01 1o4pA1 ARG 15 H -0.03 0.08 -0.11 -0.55 8.46 7.85 1o4pA1 ARG 15 HA 0.00 0.13 0.37 -0.75 4.34 4.09 1o4pA1 ARG 15 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1o4pA1 ARG 15 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1o4pA1 ARG 15 HG2 0.00 0.03 -0.24 -0.04 1.67 1.42 1o4pA1 ARG 15 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 1o4pA1 ARG 15 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1o4pA1 ARG 15 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1o4pA1 GLU 16 H 0.00 0.02 -0.32 -0.55 8.60 7.76 1o4pA1 GLU 16 HA 0.02 0.11 0.51 -0.75 4.29 4.18 1o4pA1 GLU 16 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1o4pA1 GLU 16 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 1o4pA1 GLU 16 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1o4pA1 GLU 16 HG3 0.05 0.06 -0.26 -0.04 2.34 2.15 1o4pA1 SER 17 H 0.02 0.43 -0.23 -0.55 8.46 8.13 1o4pA1 SER 17 HA -0.03 0.07 0.33 -0.75 4.49 4.10 1o4pA1 SER 17 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 1o4pA1 SER 17 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1o4pA1 GLU 18 H 0.06 0.42 -0.27 -0.55 8.60 8.26 1o4pA1 GLU 18 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1o4pA1 GLU 18 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1o4pA1 GLU 18 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 1o4pA1 GLU 18 HG2 0.12 -0.02 -0.07 -0.04 2.34 2.33 1o4pA1 GLU 18 HG3 0.21 0.11 -0.02 -0.04 2.34 2.61 1o4pA1 ARG 19 H 0.02 0.34 -0.30 -0.55 8.46 7.96 1o4pA1 ARG 19 HA 0.01 0.02 0.33 -0.75 4.34 3.95 1o4pA1 ARG 19 HB2 0.01 -0.00 0.14 -0.04 1.90 2.01 1o4pA1 ARG 19 HB3 0.02 0.07 0.14 -0.04 1.80 1.99 1o4pA1 ARG 19 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 1o4pA1 ARG 19 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 1o4pA1 ARG 19 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1o4pA1 ARG 19 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1o4pA1 LEU 20 H 0.00 0.48 -0.20 -0.55 8.37 8.10 1o4pA1 LEU 20 HA 0.01 0.03 0.30 -0.75 4.35 3.93 1o4pA1 LEU 20 HB2 -0.05 0.05 0.08 -0.04 1.64 1.67 1o4pA1 LEU 20 HB3 -0.03 0.05 -0.09 -0.04 1.64 1.52 1o4pA1 LEU 20 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 1o4pA1 LEU 20 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 1o4pA1 LEU 20 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1o4pA1 LEU 21 H -0.02 0.43 -0.23 -0.55 8.37 8.00 1o4pA1 LEU 21 HA -0.03 0.10 0.47 -0.75 4.35 4.13 1o4pA1 LEU 21 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 1o4pA1 LEU 21 HB3 -0.03 -0.07 -0.08 -0.04 1.64 1.42 1o4pA1 LEU 21 HG -0.09 0.03 -0.11 -0.04 1.64 1.43 1o4pA1 LEU 21 HD13 -0.06 -0.03 -0.31 -0.04 0.93 0.49 1o4pA1 LEU 21 HD23 -0.07 0.00 -0.20 -0.04 0.89 0.58 1o4pA1 LEU 22 H -0.00 0.52 -0.31 -0.55 8.37 8.03 1o4pA1 LEU 22 HA 0.01 0.05 0.45 -0.75 4.35 4.10 1o4pA1 LEU 22 HB2 0.01 0.13 0.16 -0.04 1.64 1.89 1o4pA1 LEU 22 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 1o4pA1 LEU 22 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 1o4pA1 LEU 22 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.81 1o4pA1 LEU 22 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1o4pA1 ASN 23 H 0.00 0.60 -0.25 -0.55 8.53 8.34 1o4pA1 ASN 23 HA 0.01 0.12 0.88 -0.75 4.76 5.00 1o4pA1 ASN 23 HB2 0.00 0.21 -0.11 -0.04 2.88 2.94 1o4pA1 ASN 23 HB3 -0.00 0.01 0.09 -0.04 2.79 2.85 1o4pA1 ASN 23 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 1o4pA1 ASN 23 HD22 0.00 0.12 -0.00 -0.04 7.74 7.82 1o4pA1 ALA 24 H 0.01 0.17 0.11 -0.55 8.40 8.14 1o4pA1 ALA 24 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1o4pA1 ALA 24 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 1o4pA1 GLU 25 H -0.01 -0.00 -0.44 -0.55 8.60 7.59 1o4pA1 GLU 25 HA -0.03 0.11 0.59 -0.75 4.29 4.21 1o4pA1 GLU 25 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1o4pA1 GLU 25 HB3 -0.02 0.01 0.04 -0.04 1.99 1.99 1o4pA1 GLU 25 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1o4pA1 GLU 25 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.17 1o4pA1 ASN 26 H -0.02 0.54 -0.15 -0.55 8.53 8.36 1o4pA1 ASN 26 HA -0.02 0.07 0.61 -0.75 4.76 4.67 1o4pA1 ASN 26 HB2 -0.01 0.11 0.23 -0.04 2.88 3.17 1o4pA1 ASN 26 HB3 -0.02 -0.00 0.07 -0.04 2.79 2.81 1o4pA1 ASN 26 HD21 -0.01 0.18 0.11 -0.04 7.03 7.27 1o4pA1 ASN 26 HD22 -0.01 0.35 0.21 -0.04 7.74 8.25 1o4pA1 PRO 27 HA -0.10 0.07 0.51 -0.51 4.44 4.40 1o4pA1 PRO 27 HB2 -0.06 0.04 0.06 -0.04 2.28 2.28 1o4pA1 PRO 27 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 1o4pA1 PRO 27 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 1o4pA1 PRO 27 HG3 -0.01 0.01 0.03 -0.04 2.03 2.01 1o4pA1 PRO 27 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 1o4pA1 PRO 27 HD3 -0.03 0.28 0.24 -0.04 3.65 4.10 1o4pA1 ARG 28 H -0.14 0.05 0.08 -0.55 8.46 7.90 1o4pA1 ARG 28 HA -0.11 0.06 0.25 -0.75 4.34 3.79 1o4pA1 ARG 28 HB2 -0.65 -0.01 0.07 -0.04 1.90 1.26 1o4pA1 ARG 28 HB3 -0.68 0.05 0.02 -0.04 1.80 1.15 1o4pA1 ARG 28 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.57 1o4pA1 ARG 28 HG3 -0.07 -0.02 0.07 -0.04 1.67 1.61 1o4pA1 ARG 28 HD2 -0.06 -0.01 0.05 -0.04 3.22 3.16 1o4pA1 ARG 28 HD3 0.04 0.01 0.10 -0.04 3.22 3.32 1o4pA1 GLY 29 H -0.06 0.66 0.26 -0.55 8.43 8.74 1o4pA1 GLY 29 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 1o4pA1 GLY 29 HA3 0.10 0.24 0.68 -0.51 4.01 4.51 1o4pA1 THR 30 H 0.02 0.31 -0.07 -0.55 8.28 7.99 1o4pA1 THR 30 HA 0.09 0.25 0.66 -0.75 4.39 4.64 1o4pA1 THR 30 HB 0.00 -0.06 0.16 -0.04 4.32 4.38 1o4pA1 THR 30 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1o4pA1 PHE 31 H -0.13 0.47 0.43 -0.55 8.34 8.55 1o4pA1 PHE 31 HA -0.06 0.30 1.06 -0.75 4.62 5.16 1o4pA1 PHE 31 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.15 1o4pA1 PHE 31 HB3 -0.03 0.04 -0.33 -0.04 3.06 2.70 1o4pA1 PHE 31 HD2 -0.07 0.10 -0.14 -0.04 7.28 7.13 1o4pA1 PHE 31 HE2 -0.40 -0.03 -0.31 -0.04 7.38 6.60 1o4pA1 PHE 31 HZ -0.32 -0.04 -0.16 -0.04 7.32 6.76 1o4pA1 LEU 32 H 0.13 0.55 0.43 -0.55 8.37 8.94 1o4pA1 LEU 32 HA -0.10 0.16 0.72 -0.75 4.35 4.38 1o4pA1 LEU 32 HB2 -0.74 0.06 0.16 -0.04 1.64 1.08 1o4pA1 LEU 32 HB3 -0.70 0.09 -0.08 -0.04 1.64 0.91 1o4pA1 LEU 32 HG -0.15 -0.01 -0.00 -0.04 1.64 1.44 1o4pA1 LEU 32 HD13 -0.10 -0.03 -0.30 -0.04 0.93 0.46 1o4pA1 LEU 32 HD23 -0.52 0.00 -0.09 -0.04 0.89 0.25 1o4pA1 VAL 33 H 0.34 0.74 0.45 -0.55 8.24 9.22 1o4pA1 VAL 33 HA 0.23 0.29 1.07 -0.75 4.13 4.96 1o4pA1 VAL 33 HB 0.75 -0.03 0.10 -0.04 2.12 2.90 1o4pA1 VAL 33 HG13 0.37 -0.02 -0.05 -0.04 0.97 1.23 1o4pA1 VAL 33 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.94 1o4pA1 ARG 34 H 0.23 0.60 0.39 -0.55 8.46 9.12 1o4pA1 ARG 34 HA -0.06 0.04 0.72 -0.75 4.34 4.28 1o4pA1 ARG 34 HB2 0.04 0.13 0.23 -0.04 1.90 2.26 1o4pA1 ARG 34 HB3 0.04 -0.03 -0.13 -0.04 1.80 1.65 1o4pA1 ARG 34 HG2 0.10 -0.02 -0.10 -0.04 1.67 1.61 1o4pA1 ARG 34 HG3 0.09 0.11 -0.26 -0.04 1.67 1.58 1o4pA1 ARG 34 HD2 0.03 0.21 -0.21 -0.04 3.22 3.20 1o4pA1 ARG 34 HD3 0.03 -0.03 -0.19 -0.04 3.22 2.99 1o4pA1 GLU 35 H 0.09 0.50 0.23 -0.55 8.60 8.88 1o4pA1 GLU 35 HA 0.20 0.09 0.77 -0.75 4.29 4.59 1o4pA1 GLU 35 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 1o4pA1 GLU 35 HB3 0.03 0.16 0.02 -0.04 1.99 2.16 1o4pA1 GLU 35 HG2 0.15 0.02 0.02 -0.04 2.34 2.49 1o4pA1 GLU 35 HG3 0.26 -0.09 -0.12 -0.04 2.34 2.36 1o4pA1 SER 36 H -0.02 0.52 0.22 -0.55 8.46 8.64 1o4pA1 SER 36 HA 0.02 0.02 0.41 -0.75 4.49 4.19 1o4pA1 SER 36 HB2 0.01 0.06 -0.17 -0.04 3.95 3.81 1o4pA1 SER 36 HB3 -0.04 0.35 0.10 -0.04 3.93 4.30 1o4pA1 GLU 37 H -0.02 0.09 0.12 -0.55 8.60 8.24 1o4pA1 GLU 37 HA -0.01 0.17 0.48 -0.75 4.29 4.18 1o4pA1 GLU 37 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.09 1o4pA1 GLU 37 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1o4pA1 GLU 37 HG2 -0.02 0.08 0.05 -0.04 2.34 2.42 1o4pA1 GLU 37 HG3 -0.03 0.03 0.10 -0.04 2.34 2.39 1o4pA1 THR 38 H -0.02 -0.05 -0.12 -0.55 8.28 7.54 1o4pA1 THR 38 HA -0.01 0.33 1.02 -0.75 4.39 4.98 1o4pA1 THR 38 HB -0.01 0.04 0.08 -0.04 4.32 4.38 1o4pA1 THR 38 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.99 1o4pA1 THR 39 H -0.02 0.00 -0.17 -0.55 8.28 7.54 1o4pA1 THR 39 HA -0.02 0.24 1.06 -0.75 4.39 4.91 1o4pA1 THR 39 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 1o4pA1 THR 39 HG23 -0.03 0.07 -0.06 -0.04 1.22 1.16 1o4pA1 LYS 40 H -0.03 0.19 0.07 -0.55 8.42 8.10 1o4pA1 LYS 40 HA -0.04 0.05 0.46 -0.75 4.32 4.03 1o4pA1 LYS 40 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1o4pA1 LYS 40 HB3 -0.02 0.04 0.10 -0.04 1.79 1.87 1o4pA1 LYS 40 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 1o4pA1 LYS 40 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 1o4pA1 LYS 40 HD2 -0.01 0.06 0.09 -0.04 1.69 1.78 1o4pA1 LYS 40 HD3 -0.02 -0.21 0.23 -0.04 1.68 1.64 1o4pA1 LYS 40 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1o4pA1 LYS 40 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1o4pA1 GLY 41 H -0.09 0.12 0.20 -0.55 8.43 8.11 1o4pA1 GLY 41 HA2 -0.13 -0.02 0.35 -0.51 4.01 3.70 1o4pA1 GLY 41 HA3 -0.08 0.07 0.31 -0.51 4.01 3.80 1o4pA1 ALA 42 H -0.14 0.43 -0.30 -0.55 8.40 7.84 1o4pA1 ALA 42 HA -0.10 0.23 1.04 -0.75 4.34 4.75 1o4pA1 ALA 42 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.39 1o4pA1 TYR 43 H 0.17 0.58 0.37 -0.55 8.29 8.86 1o4pA1 TYR 43 HA 0.14 0.09 1.07 -0.75 4.56 5.10 1o4pA1 TYR 43 HB2 0.18 -0.06 0.04 -0.04 3.06 3.19 1o4pA1 TYR 43 HB3 0.23 0.10 0.18 -0.04 2.98 3.45 1o4pA1 TYR 43 HD2 0.31 0.06 -0.15 -0.04 7.15 7.34 1o4pA1 TYR 43 HE2 0.27 0.00 -0.10 -0.04 6.85 6.98 1o4pA1 CYS 44 H 0.29 0.72 0.29 -0.55 8.50 9.25 1o4pA1 CYS 44 HA 0.16 0.29 1.06 -0.75 4.58 5.33 1o4pA1 CYS 44 HB2 0.12 0.02 -0.14 -0.04 2.97 2.92 1o4pA1 CYS 44 HB3 0.13 0.02 -0.19 -0.04 2.97 2.89 1o4pA1 LEU 45 H 0.16 0.67 0.32 -0.55 8.37 8.97 1o4pA1 LEU 45 HA 0.15 0.24 0.94 -0.75 4.35 4.93 1o4pA1 LEU 45 HB2 0.06 -0.05 0.03 -0.04 1.64 1.64 1o4pA1 LEU 45 HB3 0.15 -0.05 0.21 -0.04 1.64 1.92 1o4pA1 LEU 45 HG 0.09 0.01 -0.19 -0.04 1.64 1.50 1o4pA1 LEU 45 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.91 1o4pA1 LEU 45 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 1o4pA1 SER 46 H 0.12 0.58 0.29 -0.55 8.46 8.89 1o4pA1 SER 46 HA -0.06 0.24 1.03 -0.75 4.49 4.94 1o4pA1 SER 46 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 1o4pA1 SER 46 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.85 1o4pA1 VAL 47 H -0.12 0.66 0.34 -0.55 8.24 8.58 1o4pA1 VAL 47 HA 0.08 0.37 1.16 -0.75 4.13 4.99 1o4pA1 VAL 47 HB 0.13 -0.13 0.02 -0.04 2.12 2.10 1o4pA1 VAL 47 HG13 0.09 0.09 -0.14 -0.04 0.97 0.97 1o4pA1 VAL 47 HG23 0.13 0.00 -0.28 -0.04 0.95 0.76 1o4pA1 SER 48 H 0.03 0.68 0.32 -0.55 8.46 8.94 1o4pA1 SER 48 HA -0.02 0.17 0.84 -0.75 4.49 4.72 1o4pA1 SER 48 HB2 0.00 0.10 0.12 -0.04 3.95 4.13 1o4pA1 SER 48 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 1o4pA1 ASP 49 H 0.01 0.78 0.47 -0.55 8.40 9.11 1o4pA1 ASP 49 HA 0.02 0.07 0.67 -0.75 4.63 4.63 1o4pA1 ASP 49 HB2 0.03 -0.01 -0.15 -0.04 2.71 2.53 1o4pA1 ASP 49 HB3 0.01 -0.01 -0.11 -0.04 2.70 2.54 1o4pA1 PHE 50 H 0.10 0.25 0.11 -0.55 8.34 8.25 1o4pA1 PHE 50 HA -0.02 0.39 0.51 -0.75 4.62 4.75 1o4pA1 PHE 50 HB2 -0.04 0.13 -0.23 -0.04 3.15 2.97 1o4pA1 PHE 50 HB3 -0.04 -0.07 0.00 -0.04 3.06 2.92 1o4pA1 PHE 50 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.01 1o4pA1 PHE 50 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 1o4pA1 PHE 50 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1o4pA1 ASP 51 H -0.61 0.51 0.22 -0.55 8.40 7.97 1o4pA1 ASP 51 HA -0.10 0.19 0.29 -0.75 4.63 4.25 1o4pA1 ASP 51 HB2 -0.06 -0.09 0.25 -0.04 2.71 2.77 1o4pA1 ASP 51 HB3 -0.03 0.22 0.21 -0.04 2.70 3.05 1o4pA1 ASN 52 H -0.08 0.20 0.14 -0.55 8.53 8.25 1o4pA1 ASN 52 HA -0.16 0.16 0.63 -0.75 4.76 4.64 1o4pA1 ASN 52 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.89 1o4pA1 ASN 52 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 1o4pA1 ASN 52 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 1o4pA1 ASN 52 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 1o4pA1 ALA 53 H -0.10 -0.02 -0.13 -0.55 8.40 7.61 1o4pA1 ALA 53 HA -0.05 0.13 0.45 -0.75 4.34 4.11 1o4pA1 ALA 53 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 1o4pA1 LYS 54 H -0.14 -0.06 -0.11 -0.55 8.42 7.56 1o4pA1 LYS 54 HA -0.08 0.21 0.60 -0.75 4.32 4.29 1o4pA1 LYS 54 HB2 -0.11 0.03 -0.11 -0.04 1.87 1.64 1o4pA1 LYS 54 HB3 -0.07 0.05 -0.08 -0.04 1.79 1.64 1o4pA1 LYS 54 HG2 -0.05 0.04 -0.13 -0.04 1.46 1.28 1o4pA1 LYS 54 HG3 -0.06 -0.11 -0.08 -0.04 1.46 1.17 1o4pA1 LYS 54 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.51 1o4pA1 LYS 54 HD3 -0.04 0.03 -0.09 -0.04 1.68 1.54 1o4pA1 LYS 54 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.87 1o4pA1 LYS 54 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1o4pA1 GLY 55 H -0.36 0.26 -0.13 -0.55 8.43 7.65 1o4pA1 GLY 55 HA2 -0.85 0.09 0.40 -0.51 4.01 3.14 1o4pA1 GLY 55 HA3 -0.21 0.07 0.53 -0.51 4.01 3.89 1o4pA1 LEU 56 H 0.02 0.10 0.19 -0.55 8.37 8.14 1o4pA1 LEU 56 HA 0.15 0.26 0.63 -0.75 4.35 4.63 1o4pA1 LEU 56 HB2 0.27 -0.04 0.12 -0.04 1.64 1.94 1o4pA1 LEU 56 HB3 0.09 -0.05 0.15 -0.04 1.64 1.79 1o4pA1 LEU 56 HG 0.05 -0.03 -0.19 -0.04 1.64 1.42 1o4pA1 LEU 56 HD13 0.09 0.09 0.04 -0.04 0.93 1.10 1o4pA1 LEU 56 HD23 0.05 -0.02 -0.26 -0.04 0.89 0.63 1o4pA1 ASN 57 H 0.02 0.60 0.37 -0.55 8.53 8.96 1o4pA1 ASN 57 HA -0.01 0.13 0.70 -0.75 4.76 4.82 1o4pA1 ASN 57 HB2 -0.03 -0.07 0.04 -0.04 2.88 2.78 1o4pA1 ASN 57 HB3 -0.04 0.16 -0.34 -0.04 2.79 2.52 1o4pA1 ASN 57 HD21 -0.06 -0.15 -0.29 -0.04 7.03 6.49 1o4pA1 ASN 57 HD22 -0.08 0.34 -0.33 -0.04 7.74 7.63 1o4pA1 VAL 58 H -0.05 0.19 0.15 -0.55 8.24 7.98 1o4pA1 VAL 58 HA -0.10 0.36 1.11 -0.75 4.13 4.74 1o4pA1 VAL 58 HB -0.09 -0.07 0.02 -0.04 2.12 1.94 1o4pA1 VAL 58 HG13 -0.39 -0.00 -0.27 -0.04 0.97 0.27 1o4pA1 VAL 58 HG23 -0.04 0.00 -0.30 -0.04 0.95 0.58 1o4pA1 LYS 59 H -0.20 0.72 0.36 -0.55 8.42 8.74 1o4pA1 LYS 59 HA -0.27 0.15 0.93 -0.75 4.32 4.38 1o4pA1 LYS 59 HB2 -0.13 0.01 0.09 -0.04 1.87 1.80 1o4pA1 LYS 59 HB3 -0.58 0.00 0.02 -0.04 1.79 1.19 1o4pA1 LYS 59 HG2 -0.06 -0.01 -0.24 -0.04 1.46 1.12 1o4pA1 LYS 59 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 1o4pA1 LYS 59 HD2 -0.13 -0.01 0.03 -0.04 1.69 1.54 1o4pA1 LYS 59 HD3 -0.10 0.09 -0.02 -0.04 1.68 1.61 1o4pA1 LYS 59 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1o4pA1 LYS 59 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1o4pA1 HIS 60 H -0.30 0.21 0.17 -0.55 8.41 7.95 1o4pA1 HIS 60 HA -0.16 0.30 1.00 -0.75 4.63 5.02 1o4pA1 HIS 60 HB2 -0.12 -0.02 0.10 -0.04 3.26 3.18 1o4pA1 HIS 60 HB3 -0.06 -0.02 -0.03 -0.04 3.20 3.05 1o4pA1 HIS 60 HD2 -0.08 0.03 -0.09 -0.04 6.97 6.79 1o4pA1 HIS 60 HE1 -0.03 0.03 -0.13 -0.04 7.75 7.57 1o4pA1 TYR 61 H 0.07 0.69 0.32 -0.55 8.29 8.81 1o4pA1 TYR 61 HA 0.03 0.17 1.00 -0.75 4.56 5.00 1o4pA1 TYR 61 HB2 -0.04 -0.03 0.12 -0.04 3.06 3.07 1o4pA1 TYR 61 HB3 -0.03 0.04 0.02 -0.04 2.98 2.96 1o4pA1 TYR 61 HD2 -0.04 0.06 -0.02 -0.04 7.15 7.10 1o4pA1 TYR 61 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.79 1o4pA1 LYS 62 H 0.12 0.16 0.17 -0.55 8.42 8.32 1o4pA1 LYS 62 HA 0.10 0.20 0.86 -0.75 4.32 4.72 1o4pA1 LYS 62 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 1o4pA1 LYS 62 HB3 0.06 0.01 0.16 -0.04 1.79 1.98 1o4pA1 LYS 62 HG2 0.02 -0.00 -0.22 -0.04 1.46 1.21 1o4pA1 LYS 62 HG3 0.04 0.14 0.07 -0.04 1.46 1.67 1o4pA1 LYS 62 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1o4pA1 LYS 62 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1o4pA1 LYS 62 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1o4pA1 LYS 62 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1o4pA1 ILE 63 H 0.14 0.68 0.31 -0.55 8.25 8.82 1o4pA1 ILE 63 HA 0.07 0.23 0.86 -0.75 4.18 4.59 1o4pA1 ILE 63 HB 0.30 -0.12 0.08 -0.04 1.89 2.10 1o4pA1 ILE 63 HG12 0.09 0.02 -0.18 -0.04 1.49 1.38 1o4pA1 ILE 63 HG13 0.14 0.03 -0.21 -0.04 1.21 1.13 1o4pA1 ILE 63 HG23 0.27 -0.00 -0.17 -0.04 0.93 0.99 1o4pA1 ILE 63 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 1o4pA1 ARG 64 H -0.23 0.71 0.32 -0.55 8.46 8.71 1o4pA1 ARG 64 HA -0.12 0.10 0.77 -0.75 4.34 4.33 1o4pA1 ARG 64 HB2 -1.36 -0.03 -0.04 -0.04 1.90 0.43 1o4pA1 ARG 64 HB3 -0.35 0.01 -0.02 -0.04 1.80 1.40 1o4pA1 ARG 64 HG2 -0.15 0.04 -0.08 -0.04 1.67 1.45 1o4pA1 ARG 64 HG3 -0.14 -0.02 -0.06 -0.04 1.67 1.40 1o4pA1 ARG 64 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1o4pA1 ARG 64 HD3 -0.05 -0.02 -0.08 -0.04 3.22 3.03 1o4pA1 LYS 65 H -0.14 0.28 0.20 -0.55 8.42 8.21 1o4pA1 LYS 65 HA -0.35 0.30 1.03 -0.75 4.32 4.54 1o4pA1 LYS 65 HB2 -0.30 -0.05 -0.05 -0.04 1.87 1.43 1o4pA1 LYS 65 HB3 -0.06 0.16 0.13 -0.04 1.79 1.98 1o4pA1 LYS 65 HG2 -0.08 -0.05 -0.04 -0.04 1.46 1.25 1o4pA1 LYS 65 HG3 -0.15 -0.06 -0.31 -0.04 1.46 0.90 1o4pA1 LYS 65 HD2 -0.49 0.09 -0.04 -0.04 1.69 1.21 1o4pA1 LYS 65 HD3 -1.24 -0.09 -0.09 -0.04 1.68 0.22 1o4pA1 LYS 65 HE2 -0.11 0.02 -0.07 -0.04 2.99 2.79 1o4pA1 LYS 65 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.77 1o4pA1 LEU 66 H -0.16 0.73 0.20 -0.55 8.37 8.58 1o4pA1 LEU 66 HA -0.01 0.17 0.83 -0.75 4.35 4.58 1o4pA1 LEU 66 HB2 -0.01 -0.13 0.05 -0.04 1.64 1.51 1o4pA1 LEU 66 HB3 0.01 -0.17 0.06 -0.04 1.64 1.50 1o4pA1 LEU 66 HG 0.29 0.07 -0.18 -0.04 1.64 1.78 1o4pA1 LEU 66 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1o4pA1 LEU 66 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 1o4pA1 ASP 67 H -0.02 0.20 0.17 -0.55 8.40 8.21 1o4pA1 ASP 67 HA -0.03 0.16 0.51 -0.75 4.63 4.52 1o4pA1 ASP 67 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1o4pA1 ASP 67 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 1o4pA1 SER 68 H -0.01 -0.02 -0.17 -0.55 8.46 7.71 1o4pA1 SER 68 HA -0.00 0.13 0.39 -0.75 4.49 4.26 1o4pA1 SER 68 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.81 1o4pA1 SER 68 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 1o4pA1 GLY 69 H -0.05 0.35 -0.96 -0.55 8.43 7.23 1o4pA1 GLY 69 HA2 -0.04 0.05 0.25 -0.51 4.01 3.76 1o4pA1 GLY 69 HA3 0.01 0.16 0.52 -0.51 4.01 4.18 1o4pA1 GLY 70 H -0.01 -0.04 -0.19 -0.55 8.43 7.64 1o4pA1 GLY 70 HA2 0.12 0.33 0.63 -0.51 4.01 4.58 1o4pA1 GLY 70 HA3 0.08 -0.04 0.26 -0.51 4.01 3.80 1o4pA1 PHE 71 H 0.39 0.59 0.36 -0.55 8.34 9.14 1o4pA1 PHE 71 HA 0.08 0.36 0.99 -0.75 4.62 5.30 1o4pA1 PHE 71 HB2 0.19 -0.08 -0.08 -0.04 3.15 3.15 1o4pA1 PHE 71 HB3 0.13 -0.00 -0.08 -0.04 3.06 3.06 1o4pA1 PHE 71 HD2 0.12 0.08 -0.25 -0.04 7.28 7.19 1o4pA1 PHE 71 HE2 0.11 0.10 -0.04 -0.04 7.38 7.51 1o4pA1 PHE 71 HZ 0.06 0.00 -0.01 -0.04 7.32 7.34 1o4pA1 TYR 72 H -0.03 0.61 0.26 -0.55 8.29 8.58 1o4pA1 TYR 72 HA 0.29 0.09 0.58 -0.75 4.56 4.76 1o4pA1 TYR 72 HB2 0.07 0.21 -0.12 -0.04 3.06 3.18 1o4pA1 TYR 72 HB3 0.05 0.04 -0.27 -0.04 2.98 2.76 1o4pA1 TYR 72 HD2 0.04 -0.04 -0.82 -0.04 7.15 6.28 1o4pA1 TYR 72 HE2 0.01 -0.01 -0.23 -0.04 6.85 6.58 1o4pA1 ILE 73 H 0.33 0.17 0.21 -0.55 8.25 8.42 1o4pA1 ILE 73 HA 0.10 0.35 0.94 -0.75 4.18 4.82 1o4pA1 ILE 73 HB 0.06 -0.04 0.16 -0.04 1.89 2.03 1o4pA1 ILE 73 HG12 0.04 0.12 -0.13 -0.04 1.49 1.47 1o4pA1 ILE 73 HG13 0.07 -0.09 -0.12 -0.04 1.21 1.04 1o4pA1 ILE 73 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.85 1o4pA1 ILE 73 HD13 -0.43 0.00 -0.05 -0.04 0.88 0.36 1o4pA1 THR 74 H 0.24 0.17 0.22 -0.55 8.28 8.35 1o4pA1 THR 74 HA 0.16 0.23 0.88 -0.75 4.39 4.91 1o4pA1 THR 74 HB 0.08 0.10 0.05 -0.04 4.32 4.51 1o4pA1 THR 74 HG23 0.10 -0.02 0.09 -0.04 1.22 1.34 1o4pA1 SER 75 H -0.02 0.22 0.06 -0.55 8.46 8.17 1o4pA1 SER 75 HA -1.02 0.10 0.20 -0.75 4.49 3.01 1o4pA1 SER 75 HB2 -0.44 0.03 0.02 -0.04 3.95 3.52 1o4pA1 SER 75 HB3 -0.32 0.03 0.03 -0.04 3.93 3.63 1o4pA1 ARG 76 H -0.09 0.01 -0.41 -0.55 8.46 7.42 1o4pA1 ARG 76 HA -0.13 0.13 0.46 -0.75 4.34 4.04 1o4pA1 ARG 76 HB2 -0.05 0.01 -0.04 -0.04 1.90 1.79 1o4pA1 ARG 76 HB3 -0.07 0.04 0.09 -0.04 1.80 1.82 1o4pA1 ARG 76 HG2 -0.07 -0.11 -0.04 -0.04 1.67 1.42 1o4pA1 ARG 76 HG3 -0.03 0.00 -0.00 -0.04 1.67 1.60 1o4pA1 ARG 76 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.17 1o4pA1 ARG 76 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.14 1o4pA1 THR 77 H -0.11 0.43 -0.36 -0.55 8.28 7.69 1o4pA1 THR 77 HA -0.31 0.16 0.85 -0.75 4.39 4.34 1o4pA1 THR 77 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 1o4pA1 THR 77 HG23 -0.48 0.01 -0.06 -0.04 1.22 0.65 1o4pA1 GLN 78 H -0.40 0.19 0.06 -0.55 8.47 7.77 1o4pA1 GLN 78 HA -0.13 0.28 0.95 -0.75 4.36 4.71 1o4pA1 GLN 78 HB2 -0.19 -0.01 -0.02 -0.04 2.15 1.89 1o4pA1 GLN 78 HB3 -0.03 -0.04 -0.02 -0.04 2.02 1.89 1o4pA1 GLN 78 HG2 -0.23 -0.02 -0.30 -0.04 2.40 1.82 1o4pA1 GLN 78 HG3 -0.25 0.08 -0.26 -0.04 2.39 1.91 1o4pA1 GLN 78 HE21 -0.25 -0.09 -0.06 -0.04 6.97 6.54 1o4pA1 GLN 78 HE22 -0.47 0.28 0.04 -0.04 7.69 7.50 1o4pA1 PHE 79 H 0.17 0.59 0.39 -0.55 8.34 8.93 1o4pA1 PHE 79 HA 0.01 0.20 0.91 -0.75 4.62 4.98 1o4pA1 PHE 79 HB2 0.09 0.04 0.04 -0.04 3.15 3.28 1o4pA1 PHE 79 HB3 0.02 -0.16 0.08 -0.04 3.06 2.96 1o4pA1 PHE 79 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1o4pA1 PHE 79 HE2 -0.31 0.01 -0.06 -0.04 7.38 6.98 1o4pA1 PHE 79 HZ -1.62 -0.00 -0.09 -0.04 7.32 5.56 1o4pA1 ASN 80 H 0.19 0.15 0.17 -0.55 8.53 8.50 1o4pA1 ASN 80 HA 0.18 0.21 0.56 -0.75 4.76 4.95 1o4pA1 ASN 80 HB2 0.11 -0.04 0.10 -0.04 2.88 3.01 1o4pA1 ASN 80 HB3 0.11 0.05 0.10 -0.04 2.79 3.01 1o4pA1 ASN 80 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1o4pA1 ASN 80 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1o4pA1 SER 81 H 0.20 0.10 -0.04 -0.55 8.46 8.17 1o4pA1 SER 81 HA 0.06 0.31 0.69 -0.75 4.49 4.79 1o4pA1 SER 81 HB2 -0.05 -0.06 0.14 -0.04 3.95 3.95 1o4pA1 SER 81 HB3 0.06 0.22 -0.11 -0.04 3.93 4.06 1o4pA1 LEU 82 H -0.73 0.25 0.15 -0.55 8.37 7.50 1o4pA1 LEU 82 HA -0.49 0.12 0.40 -0.75 4.35 3.62 1o4pA1 LEU 82 HB2 -0.87 0.05 0.13 -0.04 1.64 0.91 1o4pA1 LEU 82 HB3 -0.12 0.01 0.05 -0.04 1.64 1.53 1o4pA1 LEU 82 HG -0.05 0.02 -0.05 -0.04 1.64 1.51 1o4pA1 LEU 82 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 1o4pA1 LEU 82 HD23 -0.42 0.02 -0.03 -0.04 0.89 0.41 1o4pA1 GLN 83 H -0.04 0.10 -0.12 -0.55 8.47 7.87 1o4pA1 GLN 83 HA 0.25 0.12 0.39 -0.75 4.36 4.37 1o4pA1 GLN 83 HB2 0.06 -0.04 0.02 -0.04 2.15 2.15 1o4pA1 GLN 83 HB3 0.14 0.09 -0.04 -0.04 2.02 2.16 1o4pA1 GLN 83 HG2 0.11 0.11 -0.03 -0.04 2.40 2.54 1o4pA1 GLN 83 HG3 0.37 0.00 -0.02 -0.04 2.39 2.70 1o4pA1 GLN 83 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.77 1o4pA1 GLN 83 HE22 -0.07 0.10 -0.19 -0.04 7.69 7.49 1o4pA1 GLN 84 H -0.03 0.06 -0.31 -0.55 8.47 7.64 1o4pA1 GLN 84 HA -0.05 0.12 0.48 -0.75 4.36 4.16 1o4pA1 GLN 84 HB2 0.09 -0.08 0.12 -0.04 2.15 2.24 1o4pA1 GLN 84 HB3 0.11 0.06 0.02 -0.04 2.02 2.18 1o4pA1 GLN 84 HG2 0.06 0.09 0.02 -0.04 2.40 2.52 1o4pA1 GLN 84 HG3 0.04 -0.05 -0.03 -0.04 2.39 2.32 1o4pA1 GLN 84 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 1o4pA1 GLN 84 HE22 0.07 0.05 0.00 -0.04 7.69 7.77 1o4pA1 LEU 85 H -0.25 0.30 -0.26 -0.55 8.37 7.62 1o4pA1 LEU 85 HA -1.66 0.05 0.40 -0.75 4.35 2.39 1o4pA1 LEU 85 HB2 -0.09 0.00 0.04 -0.04 1.64 1.55 1o4pA1 LEU 85 HB3 -0.20 0.13 0.13 -0.04 1.64 1.66 1o4pA1 LEU 85 HG 0.09 -0.02 -0.03 -0.04 1.64 1.64 1o4pA1 LEU 85 HD13 0.31 0.00 -0.18 -0.04 0.93 1.02 1o4pA1 LEU 85 HD23 -0.05 0.01 -0.26 -0.04 0.89 0.55 1o4pA1 VAL 86 H -0.31 0.51 -0.14 -0.55 8.24 7.75 1o4pA1 VAL 86 HA -0.37 0.04 0.32 -0.75 4.13 3.37 1o4pA1 VAL 86 HB -0.45 0.06 0.13 -0.04 2.12 1.81 1o4pA1 VAL 86 HG13 -0.69 0.00 -0.18 -0.04 0.97 0.07 1o4pA1 VAL 86 HG23 -1.10 0.01 -0.04 -0.04 0.95 -0.22 1o4pA1 ALA 87 H -0.18 0.39 -0.25 -0.55 8.40 7.81 1o4pA1 ALA 87 HA -0.09 0.06 0.30 -0.75 4.34 3.85 1o4pA1 ALA 87 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1o4pA1 TYR 88 H -0.22 0.49 -0.19 -0.55 8.29 7.83 1o4pA1 TYR 88 HA -0.08 0.03 0.43 -0.75 4.56 4.19 1o4pA1 TYR 88 HB2 -0.28 -0.01 0.10 -0.04 3.06 2.83 1o4pA1 TYR 88 HB3 -0.89 0.09 0.18 -0.04 2.98 2.31 1o4pA1 TYR 88 HD2 -0.82 0.03 -0.12 -0.04 7.15 6.21 1o4pA1 TYR 88 HE2 -0.52 -0.02 -0.07 -0.04 6.85 6.21 1o4pA1 TYR 89 H -0.15 0.55 -0.06 -0.55 8.29 8.08 1o4pA1 TYR 89 HA -0.10 0.18 0.69 -0.75 4.56 4.57 1o4pA1 TYR 89 HB2 -0.23 0.06 0.11 -0.04 3.06 2.96 1o4pA1 TYR 89 HB3 -0.18 -0.02 0.18 -0.04 2.98 2.92 1o4pA1 TYR 89 HD2 -0.09 0.18 -0.01 -0.04 7.15 7.19 1o4pA1 TYR 89 HE2 0.12 -0.09 -0.03 -0.04 6.85 6.81 1o4pA1 SER 90 H -0.14 0.29 -0.53 -0.55 8.46 7.55 1o4pA1 SER 90 HA -0.12 0.15 0.76 -0.75 4.49 4.52 1o4pA1 SER 90 HB2 -0.10 0.08 0.08 -0.04 3.95 3.97 1o4pA1 SER 90 HB3 -0.07 0.01 0.11 -0.04 3.93 3.94 1o4pA1 LYS 91 H -0.16 0.26 -0.26 -0.55 8.42 7.71 1o4pA1 LYS 91 HA -0.19 0.20 0.95 -0.75 4.32 4.52 1o4pA1 LYS 91 HB2 -0.29 0.08 0.10 -0.04 1.87 1.72 1o4pA1 LYS 91 HB3 -0.40 -0.09 0.06 -0.04 1.79 1.32 1o4pA1 LYS 91 HG2 -0.11 0.05 -0.18 -0.04 1.46 1.19 1o4pA1 LYS 91 HG3 -0.10 -0.06 -0.00 -0.04 1.46 1.26 1o4pA1 LYS 91 HD2 -0.14 -0.06 0.03 -0.04 1.69 1.47 1o4pA1 LYS 91 HD3 -0.11 0.10 -0.02 -0.04 1.68 1.61 1o4pA1 LYS 91 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.89 1o4pA1 LYS 91 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.84 1o4pA1 HIS 92 H -0.17 0.36 0.19 -0.55 8.41 8.25 1o4pA1 HIS 92 HA -0.18 0.18 1.02 -0.75 4.63 4.90 1o4pA1 HIS 92 HB2 -0.48 -0.01 -0.05 -0.04 3.26 2.69 1o4pA1 HIS 92 HB3 -0.19 -0.11 0.01 -0.04 3.20 2.87 1o4pA1 HIS 92 HD2 -0.15 -0.04 -0.01 -0.04 6.97 6.73 1o4pA1 HIS 92 HE1 -0.29 -0.02 -0.01 -0.04 7.75 7.39 1o4pA1 ALA 93 H -0.03 0.13 0.08 -0.55 8.40 8.02 1o4pA1 ALA 93 HA -0.01 0.17 0.38 -0.75 4.34 4.13 1o4pA1 ALA 93 HB3 -0.07 0.04 -0.07 -0.04 1.41 1.27 1o4pA1 ASP 94 H 0.06 0.01 -0.01 -0.55 8.40 7.92 1o4pA1 ASP 94 HA 0.09 0.02 0.29 -0.75 4.63 4.27 1o4pA1 ASP 94 HB2 0.35 0.15 -0.13 -0.04 2.71 3.03 1o4pA1 ASP 94 HB3 0.18 -0.08 0.17 -0.04 2.70 2.93 1o4pA1 GLY 95 H 0.07 0.06 0.18 -0.55 8.43 8.20 1o4pA1 GLY 95 HA2 0.02 0.19 0.71 -0.51 4.01 4.42 1o4pA1 GLY 95 HA3 0.01 -0.08 0.33 -0.51 4.01 3.76 1o4pA1 LEU 96 H -0.09 0.58 -0.12 -0.55 8.37 8.20 1o4pA1 LEU 96 HA -0.38 0.03 0.52 -0.75 4.35 3.77 1o4pA1 LEU 96 HB2 -0.15 0.14 -0.02 -0.04 1.64 1.57 1o4pA1 LEU 96 HB3 -0.30 -0.08 0.09 -0.04 1.64 1.31 1o4pA1 LEU 96 HG -0.45 0.05 0.08 -0.04 1.64 1.27 1o4pA1 LEU 96 HD13 -0.48 0.02 0.03 -0.04 0.93 0.46 1o4pA1 LEU 96 HD23 -1.15 -0.04 -0.06 -0.04 0.89 -0.40 1o4pA1 CYS 97 H 0.18 0.09 0.10 -0.55 8.50 8.33 1o4pA1 CYS 97 HA 0.09 0.08 0.28 -0.75 4.58 4.28 1o4pA1 CYS 97 HB2 0.10 -0.02 0.03 -0.04 2.97 3.03 1o4pA1 CYS 97 HB3 0.14 -0.03 0.05 -0.04 2.97 3.10 1o4pA1 HIS 98 H 0.07 0.23 -0.26 -0.55 8.41 7.91 1o4pA1 HIS 98 HA 0.01 0.06 0.44 -0.75 4.63 4.38 1o4pA1 HIS 98 HB2 0.03 -0.00 -0.35 -0.04 3.26 2.90 1o4pA1 HIS 98 HB3 0.02 0.03 -0.17 -0.04 3.20 3.04 1o4pA1 HIS 98 HD2 0.03 0.00 0.06 -0.04 6.97 7.02 1o4pA1 HIS 98 HE1 0.00 0.02 -0.09 -0.04 7.75 7.63 1o4pA1 ARG 99 H -0.55 0.06 0.01 -0.55 8.46 7.42 1o4pA1 ARG 99 HA -0.05 0.19 0.45 -0.75 4.34 4.18 1o4pA1 ARG 99 HB2 -0.10 0.12 -0.35 -0.04 1.90 1.53 1o4pA1 ARG 99 HB3 -0.17 -0.17 -0.23 -0.04 1.80 1.18 1o4pA1 ARG 99 HG2 -0.23 -0.15 -0.09 -0.04 1.67 1.16 1o4pA1 ARG 99 HG3 0.01 0.11 -0.49 -0.04 1.67 1.26 1o4pA1 ARG 99 HD2 -0.09 0.45 -0.13 -0.04 3.22 3.42 1o4pA1 ARG 99 HD3 -0.12 -0.12 -0.13 -0.04 3.22 2.81 1o4pA1 LEU 100 H -0.11 0.57 0.22 -0.55 8.37 8.50 1o4pA1 LEU 100 HA -0.06 0.12 0.53 -0.75 4.35 4.18 1o4pA1 LEU 100 HB2 -0.43 -0.02 -0.07 -0.04 1.64 1.09 1o4pA1 LEU 100 HB3 -1.15 -0.04 -0.08 -0.04 1.64 0.33 1o4pA1 LEU 100 HG -0.26 0.11 -0.06 -0.04 1.64 1.39 1o4pA1 LEU 100 HD13 -0.85 -0.01 -0.08 -0.04 0.93 -0.04 1o4pA1 LEU 100 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.43 1o4pA1 THR 101 H 0.19 0.62 0.22 -0.55 8.28 8.76 1o4pA1 THR 101 HA 0.09 0.25 1.10 -0.75 4.39 5.07 1o4pA1 THR 101 HB 0.08 -0.09 -0.08 -0.04 4.32 4.19 1o4pA1 THR 101 HG23 0.16 0.04 -0.17 -0.04 1.22 1.21 1o4pA1 THR 102 H 0.20 0.27 0.03 -0.55 8.28 8.23 1o4pA1 THR 102 HA 0.13 0.14 0.90 -0.75 4.39 4.80 1o4pA1 THR 102 HB 0.05 0.01 0.05 -0.04 4.32 4.38 1o4pA1 THR 102 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 1o4pA1 VAL 103 H 0.00 0.11 0.11 -0.55 8.24 7.91 1o4pA1 VAL 103 HA -0.71 0.11 0.65 -0.75 4.13 3.42 1o4pA1 VAL 103 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1o4pA1 VAL 103 HG13 0.09 0.05 -0.13 -0.04 0.97 0.94 1o4pA1 VAL 103 HG23 0.07 -0.03 -0.01 -0.04 0.95 0.94 1o4pA1 CYS 104 H -0.30 0.61 0.36 -0.55 8.50 8.62 1o4pA1 CYS 104 HA -0.07 0.05 0.32 -0.75 4.58 4.13 1o4pA1 CYS 104 HB2 -0.26 -0.00 -0.05 -0.04 2.97 2.61 1o4pA1 CYS 104 HB3 -0.36 -0.07 0.04 -0.04 2.97 2.54 1o4pA1 PRO 105 HA 0.05 0.10 0.28 -0.51 4.44 4.36 1o4pA1 PRO 105 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 1o4pA1 PRO 105 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1o4pA1 PRO 105 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1o4pA1 PRO 105 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1o4pA1 PRO 105 HD2 -0.01 0.12 0.11 -0.04 3.68 3.87 1o4pA1 PRO 105 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88