============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 8 1.040 32.659 21.949 29.703 -99.200 -91.000 TRP6 8 1.020 33.659 22.510 31.768 -99.200 -91.000 PHE 27 1.000 25.730 16.105 32.140 -99.200 -91.000 TYR 31 0.840 32.658 15.533 21.805 -99.200 -91.000 HIS 48 0.900 19.713 11.699 27.367 -99.200 -91.000 PHE 62 1.000 32.593 14.402 33.494 -99.200 -91.000 PHE 64 1.000 30.190 13.581 27.940 -99.200 -91.000 TRP 68 1.040 30.253 9.333 17.834 -99.200 -91.000 TRP6 68 1.020 31.127 11.463 18.484 -99.200 -91.000 PHE 70 1.000 30.717 12.176 12.761 -99.200 -91.000 PHE 77 1.000 34.129 11.508 25.529 -99.200 -91.000 PHE 82 1.000 39.671 15.422 39.536 -99.200 -91.000 TRP 95 1.040 38.071 8.918 24.806 -99.200 -91.000 TRP6 95 1.020 38.706 7.379 23.146 -99.200 -91.000 TRP 108 1.040 37.911 -10.285 17.869 -99.200 -91.000 TRP6 108 1.020 39.911 -9.008 17.628 -99.200 -91.000 PHE 118 1.000 36.123 16.778 27.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avdA1 LYS 3 HA 0.02 -0.08 0.17 -0.75 4.32 3.68 1avdA1 LYS 3 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 1avdA1 LYS 3 HB3 0.04 -0.01 -0.07 -0.04 1.79 1.71 1avdA1 LYS 3 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1avdA1 LYS 3 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1avdA1 LYS 3 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1avdA1 LYS 3 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1avdA1 LYS 3 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1avdA1 LYS 3 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1avdA1 CYS 4 H 0.04 0.46 0.14 -0.55 8.50 8.59 1avdA1 CYS 4 HA 0.10 -0.10 0.37 -0.75 4.58 4.20 1avdA1 CYS 4 HB2 0.03 0.43 0.19 -0.04 2.97 3.58 1avdA1 CYS 4 HB3 0.02 -0.07 -0.05 -0.04 2.97 2.83 1avdA1 SER 5 H 0.15 0.13 0.20 -0.55 8.46 8.39 1avdA1 SER 5 HA 0.02 0.17 0.82 -0.75 4.49 4.74 1avdA1 SER 5 HB2 0.03 0.17 -0.02 -0.04 3.95 4.09 1avdA1 SER 5 HB3 0.05 0.02 0.09 -0.04 3.93 4.04 1avdA1 LEU 6 H -0.07 0.16 0.02 -0.55 8.37 7.94 1avdA1 LEU 6 HA -0.05 0.08 0.29 -0.75 4.35 3.92 1avdA1 LEU 6 HB2 -0.38 -0.00 -0.03 -0.04 1.64 1.19 1avdA1 LEU 6 HB3 -0.80 -0.01 -0.19 -0.04 1.64 0.61 1avdA1 LEU 6 HG -0.31 0.06 -0.16 -0.04 1.64 1.18 1avdA1 LEU 6 HD13 -0.75 -0.01 -0.18 -0.04 0.93 -0.05 1avdA1 LEU 6 HD23 -0.89 -0.01 -0.27 -0.04 0.89 -0.31 1avdA1 THR 7 H -0.01 -0.03 -0.19 -0.55 8.28 7.50 1avdA1 THR 7 HA -0.05 0.20 0.41 -0.75 4.39 4.19 1avdA1 THR 7 HB -0.04 -0.14 0.10 -0.04 4.32 4.20 1avdA1 THR 7 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.09 1avdA1 GLY 8 H -0.04 0.63 0.39 -0.55 8.43 8.86 1avdA1 GLY 8 HA2 -0.17 -0.02 0.28 -0.51 4.01 3.59 1avdA1 GLY 8 HA3 -0.35 0.16 0.84 -0.51 4.01 4.14 1avdA1 LYS 9 H -0.55 0.21 0.19 -0.55 8.42 7.73 1avdA1 LYS 9 HA -0.15 0.25 1.19 -0.75 4.32 4.86 1avdA1 LYS 9 HB2 -0.22 -0.00 0.20 -0.04 1.87 1.81 1avdA1 LYS 9 HB3 -0.13 0.04 0.02 -0.04 1.79 1.68 1avdA1 LYS 9 HG2 -0.08 0.02 0.02 -0.04 1.46 1.38 1avdA1 LYS 9 HG3 -0.13 -0.08 -0.19 -0.04 1.46 1.03 1avdA1 LYS 9 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.51 1avdA1 LYS 9 HD3 -0.10 0.04 -0.01 -0.04 1.68 1.56 1avdA1 LYS 9 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.86 1avdA1 LYS 9 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.82 1avdA1 TRP 10 H 0.18 0.57 0.37 -0.55 7.97 8.54 1avdA1 TRP 10 HA 0.02 0.25 1.27 -0.75 4.62 5.41 1avdA1 TRP 10 HB2 0.15 -0.14 -0.06 -0.04 3.23 3.14 1avdA1 TRP 10 HB3 0.17 0.19 0.15 -0.04 3.23 3.70 1avdA1 TRP 10 HD1 -0.18 0.00 -0.17 -0.04 7.22 6.83 1avdA1 TRP 10 HE1 -0.27 0.54 -0.24 -0.04 10.20 10.19 1avdA1 TRP 10 HE3 0.06 0.03 -0.56 -0.04 7.59 7.09 1avdA1 TRP 10 HZ2 -0.18 0.22 0.04 -0.04 7.44 7.48 1avdA1 TRP 10 HZ3 0.02 -0.08 -0.26 -0.04 7.13 6.77 1avdA1 TRP 10 HH2 -0.06 -0.00 -0.08 -0.04 7.19 7.01 1avdA1 THR 11 H 0.31 0.47 0.27 -0.55 8.28 8.78 1avdA1 THR 11 HA 0.08 0.37 0.88 -0.75 4.39 4.96 1avdA1 THR 11 HB 0.06 -0.02 -0.08 -0.04 4.32 4.23 1avdA1 THR 11 HG23 0.00 -0.04 -0.17 -0.04 1.22 0.97 1avdA1 ASN 12 H -0.09 0.34 0.19 -0.55 8.53 8.42 1avdA1 ASN 12 HA -0.41 0.64 0.83 -0.75 4.76 5.07 1avdA1 ASN 12 HB2 -0.11 -0.16 0.20 -0.04 2.88 2.77 1avdA1 ASN 12 HB3 -0.10 -0.54 -0.00 -0.04 2.79 2.11 1avdA1 ASN 12 HD21 0.15 0.09 -0.13 -0.04 7.03 7.10 1avdA1 ASN 12 HD22 0.08 -0.06 -0.03 -0.04 7.74 7.70 1avdA1 ASP 13 H -0.09 0.10 0.28 -0.55 8.40 8.14 1avdA1 ASP 13 HA 0.00 0.18 0.47 -0.75 4.63 4.53 1avdA1 ASP 13 HB2 0.03 0.07 0.15 -0.04 2.71 2.93 1avdA1 ASP 13 HB3 0.02 0.05 0.16 -0.04 2.70 2.90 1avdA1 LEU 14 H -0.02 -0.17 -0.41 -0.55 8.37 7.22 1avdA1 LEU 14 HA 0.03 0.33 1.03 -0.75 4.35 4.98 1avdA1 LEU 14 HB2 0.05 -0.15 -0.01 -0.04 1.64 1.49 1avdA1 LEU 14 HB3 0.04 0.04 0.02 -0.04 1.64 1.70 1avdA1 LEU 14 HG 0.09 -0.08 -0.09 -0.04 1.64 1.52 1avdA1 LEU 14 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1avdA1 LEU 14 HD23 0.08 0.05 -0.03 -0.04 0.89 0.95 1avdA1 GLY 15 H -0.02 -0.04 -0.11 -0.55 8.43 7.71 1avdA1 GLY 15 HA2 -0.01 0.13 0.29 -0.51 4.01 3.90 1avdA1 GLY 15 HA3 -0.00 0.22 0.76 -0.51 4.01 4.47 1avdA1 SER 16 H -0.01 -0.16 0.02 -0.55 8.46 7.77 1avdA1 SER 16 HA -0.03 0.26 0.56 -0.75 4.49 4.54 1avdA1 SER 16 HB2 0.06 -0.09 0.03 -0.04 3.95 3.91 1avdA1 SER 16 HB3 -0.29 0.07 -0.02 -0.04 3.93 3.65 1avdA1 ASN 17 H -0.21 0.62 0.32 -0.55 8.53 8.71 1avdA1 ASN 17 HA -0.04 0.33 1.08 -0.75 4.76 5.37 1avdA1 ASN 17 HB2 -0.06 -0.06 0.21 -0.04 2.88 2.94 1avdA1 ASN 17 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 1avdA1 ASN 17 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1avdA1 ASN 17 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.61 1avdA1 MET 18 H 0.02 0.68 0.30 -0.55 8.47 8.92 1avdA1 MET 18 HA -0.11 0.37 1.15 -0.75 4.52 5.18 1avdA1 MET 18 HB2 -0.05 0.04 0.01 -0.04 2.15 2.11 1avdA1 MET 18 HB3 -0.20 -0.11 -0.15 -0.04 2.03 1.53 1avdA1 MET 18 HG2 0.05 -0.02 -0.28 -0.04 2.63 2.34 1avdA1 MET 18 HG3 -0.22 0.02 -0.29 -0.04 2.56 2.03 1avdA1 MET 18 HE3 -0.94 0.01 -0.23 -0.04 2.10 0.90 1avdA1 THR 19 H -0.02 0.64 0.36 -0.55 8.28 8.71 1avdA1 THR 19 HA -0.01 0.29 1.09 -0.75 4.39 5.01 1avdA1 THR 19 HB -0.01 -0.01 0.15 -0.04 4.32 4.40 1avdA1 THR 19 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1avdA1 ILE 20 H 0.01 0.75 0.39 -0.55 8.25 8.86 1avdA1 ILE 20 HA -0.04 0.23 1.16 -0.75 4.18 4.77 1avdA1 ILE 20 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 1avdA1 ILE 20 HG12 -0.10 -0.22 -0.19 -0.04 1.49 0.95 1avdA1 ILE 20 HG13 0.10 0.30 -0.00 -0.04 1.21 1.58 1avdA1 ILE 20 HG23 -0.33 -0.04 -0.12 -0.04 0.93 0.40 1avdA1 ILE 20 HD13 -0.65 -0.05 -0.21 -0.04 0.88 -0.07 1avdA1 GLY 21 H 0.01 0.56 0.30 -0.55 8.43 8.76 1avdA1 GLY 21 HA2 -0.02 0.13 0.67 -0.51 4.01 4.28 1avdA1 GLY 21 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 1avdA1 ALA 22 H 0.01 0.10 0.18 -0.55 8.40 8.14 1avdA1 ALA 22 HA -0.00 0.10 0.64 -0.75 4.34 4.32 1avdA1 ALA 22 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1avdA1 VAL 23 H 0.03 0.11 0.21 -0.55 8.24 8.04 1avdA1 VAL 23 HA 0.15 0.45 0.68 -0.75 4.13 4.65 1avdA1 VAL 23 HB 0.17 -0.03 -0.17 -0.04 2.12 2.05 1avdA1 VAL 23 HG13 0.18 -0.00 -0.22 -0.04 0.97 0.89 1avdA1 VAL 23 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 1avdA1 ASN 24 H 0.06 0.22 0.07 -0.55 8.53 8.32 1avdA1 ASN 24 HA 0.02 0.19 0.46 -0.75 4.76 4.69 1avdA1 ASN 24 HB2 0.02 -0.11 0.21 -0.04 2.88 2.95 1avdA1 ASN 24 HB3 0.01 -1.29 0.47 -0.04 2.79 1.94 1avdA1 ASN 24 HD21 -0.00 0.10 0.01 -0.04 7.03 7.10 1avdA1 ASN 24 HD22 -0.01 -0.12 0.09 -0.04 7.74 7.66 1avdA1 SER 25 H 0.01 -0.03 0.26 -0.55 8.46 8.15 1avdA1 SER 25 HA 0.01 0.24 0.71 -0.75 4.49 4.70 1avdA1 SER 25 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 1avdA1 SER 25 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 1avdA1 ARG 26 H 0.00 -0.11 0.23 -0.55 8.46 8.03 1avdA1 ARG 26 HA -0.00 0.22 0.62 -0.75 4.34 4.42 1avdA1 ARG 26 HB2 -0.02 -0.06 0.16 -0.04 1.90 1.94 1avdA1 ARG 26 HB3 -0.02 0.08 0.19 -0.04 1.80 2.01 1avdA1 ARG 26 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.59 1avdA1 ARG 26 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.70 1avdA1 ARG 26 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1avdA1 ARG 26 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1avdA1 GLY 27 H 0.02 -0.00 -0.44 -0.55 8.43 7.46 1avdA1 GLY 27 HA2 0.06 0.10 0.16 -0.51 4.01 3.82 1avdA1 GLY 27 HA3 0.02 0.40 0.59 -0.51 4.01 4.51 1avdA1 GLU 28 H -0.04 -0.04 -0.33 -0.55 8.60 7.65 1avdA1 GLU 28 HA -0.29 0.25 0.64 -0.75 4.29 4.13 1avdA1 GLU 28 HB2 -0.06 -0.06 -0.02 -0.04 2.09 1.90 1avdA1 GLU 28 HB3 -0.20 0.15 0.10 -0.04 1.99 2.00 1avdA1 GLU 28 HG2 -0.11 0.14 0.01 -0.04 2.34 2.35 1avdA1 GLU 28 HG3 -0.05 -0.28 -0.06 -0.04 2.34 1.91 1avdA1 PHE 29 H -0.49 0.43 0.17 -0.55 8.34 7.90 1avdA1 PHE 29 HA -0.04 0.29 0.72 -0.75 4.62 4.83 1avdA1 PHE 29 HB2 -0.06 0.04 -0.10 -0.04 3.15 2.99 1avdA1 PHE 29 HB3 -0.04 0.03 -0.38 -0.04 3.06 2.63 1avdA1 PHE 29 HD2 -0.08 0.07 -0.33 -0.04 7.28 6.90 1avdA1 PHE 29 HE2 -0.05 0.00 -0.36 -0.04 7.38 6.93 1avdA1 PHE 29 HZ 0.14 0.00 -0.17 -0.04 7.32 7.26 1avdA1 THR 30 H 0.16 0.19 0.18 -0.55 8.28 8.26 1avdA1 THR 30 HA 0.10 0.21 0.82 -0.75 4.39 4.77 1avdA1 THR 30 HB 0.09 0.02 0.29 -0.04 4.32 4.68 1avdA1 THR 30 HG23 0.12 -0.02 -0.13 -0.04 1.22 1.14 1avdA1 GLY 31 H 0.05 0.36 0.42 -0.55 8.43 8.72 1avdA1 GLY 31 HA2 0.01 0.02 0.50 -0.51 4.01 4.03 1avdA1 GLY 31 HA3 -0.02 0.10 0.76 -0.51 4.01 4.35 1avdA1 THR 32 H -0.00 0.65 0.46 -0.55 8.28 8.84 1avdA1 THR 32 HA 0.07 0.20 1.02 -0.75 4.39 4.92 1avdA1 THR 32 HB 0.07 0.06 -0.03 -0.04 4.32 4.38 1avdA1 THR 32 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.97 1avdA1 TYR 33 H 0.20 1.18 0.47 -0.55 8.29 9.59 1avdA1 TYR 33 HA 0.08 0.21 1.04 -0.75 4.56 5.13 1avdA1 TYR 33 HB2 -0.02 0.00 -0.13 -0.04 3.06 2.88 1avdA1 TYR 33 HB3 0.22 -0.07 -0.04 -0.04 2.98 3.04 1avdA1 TYR 33 HD2 0.25 -0.04 -0.28 -0.04 7.15 7.04 1avdA1 TYR 33 HE2 0.18 -0.03 -0.19 -0.04 6.85 6.77 1avdA1 THR 34 H -0.25 0.68 0.21 -0.55 8.28 8.38 1avdA1 THR 34 HA 0.18 0.09 0.92 -0.75 4.39 4.83 1avdA1 THR 34 HB -0.02 -0.06 0.25 -0.04 4.32 4.45 1avdA1 THR 34 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1avdA1 THR 35 H 0.42 0.15 -0.05 -0.55 8.28 8.26 1avdA1 THR 35 HA 0.31 -0.01 0.74 -0.75 4.39 4.67 1avdA1 THR 35 HB 0.50 -0.03 0.02 -0.04 4.32 4.77 1avdA1 THR 35 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1avdA1 ALA 36 H 0.08 0.03 0.07 -0.55 8.40 8.03 1avdA1 ALA 36 HA -0.02 0.18 0.55 -0.75 4.34 4.29 1avdA1 ALA 36 HB3 0.00 0.04 -0.14 -0.04 1.41 1.27 1avdA1 VAL 37 H 0.00 0.10 -0.01 -0.55 8.24 7.78 1avdA1 VAL 37 HA -0.04 0.20 0.54 -0.75 4.13 4.08 1avdA1 VAL 37 HB -0.02 0.07 0.11 -0.04 2.12 2.23 1avdA1 VAL 37 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1avdA1 VAL 37 HG23 -0.01 -0.05 -0.12 -0.04 0.95 0.72 1avdA1 THR 38 H -0.05 0.38 0.18 -0.55 8.28 8.24 1avdA1 THR 38 HA -0.14 0.08 0.55 -0.75 4.39 4.12 1avdA1 THR 38 HB 0.03 -0.18 0.16 -0.04 4.32 4.28 1avdA1 THR 38 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.99 1avdA1 ALA 39 H -0.12 -0.04 0.19 -0.55 8.40 7.89 1avdA1 ALA 39 HA -0.04 0.23 0.83 -0.75 4.34 4.60 1avdA1 ALA 39 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 1avdA1 THR 40 H -0.07 -0.27 0.16 -0.55 8.28 7.56 1avdA1 THR 40 HA -0.03 0.15 0.61 -0.75 4.39 4.37 1avdA1 THR 40 HB -0.10 -0.11 0.12 -0.04 4.32 4.19 1avdA1 THR 40 HG23 0.11 0.04 -0.27 -0.04 1.22 1.06 1avdA1 SER 41 H -0.00 0.17 0.01 -0.55 8.46 8.09 1avdA1 SER 41 HA -0.00 0.22 0.78 -0.75 4.49 4.73 1avdA1 SER 41 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 1avdA1 SER 41 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1avdA1 ASN 42 H 0.05 0.34 -0.44 -0.55 8.53 7.93 1avdA1 ASN 42 HA 0.03 0.16 0.66 -0.75 4.76 4.85 1avdA1 ASN 42 HB2 0.09 -0.13 -0.23 -0.04 2.88 2.57 1avdA1 ASN 42 HB3 0.25 0.08 -0.09 -0.04 2.79 2.99 1avdA1 ASN 42 HD21 0.06 -0.01 0.06 -0.04 7.03 7.09 1avdA1 ASN 42 HD22 0.10 0.11 0.03 -0.04 7.74 7.94 1avdA1 GLU 43 H 0.00 0.14 0.07 -0.55 8.60 8.27 1avdA1 GLU 43 HA -0.11 0.00 0.49 -0.75 4.29 3.92 1avdA1 GLU 43 HB2 -0.07 0.02 0.09 -0.04 2.09 2.10 1avdA1 GLU 43 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 1avdA1 GLU 43 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.28 1avdA1 GLU 43 HG3 -0.06 0.04 -0.21 -0.04 2.34 2.06 1avdA1 ILE 44 H -0.29 0.09 0.23 -0.55 8.25 7.73 1avdA1 ILE 44 HA -1.85 -0.04 0.39 -0.75 4.18 1.92 1avdA1 ILE 44 HB -0.29 -0.03 0.13 -0.04 1.89 1.66 1avdA1 ILE 44 HG12 -0.37 0.03 -0.14 -0.04 1.49 0.98 1avdA1 ILE 44 HG13 -0.48 0.02 -0.01 -0.04 1.21 0.69 1avdA1 ILE 44 HG23 -0.28 0.02 -0.28 -0.04 0.93 0.34 1avdA1 ILE 44 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.54 1avdA1 LYS 45 H -0.90 0.08 0.18 -0.55 8.42 7.22 1avdA1 LYS 45 HA -0.07 0.13 0.77 -0.75 4.32 4.39 1avdA1 LYS 45 HB2 0.05 0.01 0.07 -0.04 1.87 1.95 1avdA1 LYS 45 HB3 -0.02 0.12 -0.35 -0.04 1.79 1.51 1avdA1 LYS 45 HG2 0.33 -0.13 -0.05 -0.04 1.46 1.56 1avdA1 LYS 45 HG3 0.23 0.05 -0.17 -0.04 1.46 1.53 1avdA1 LYS 45 HD2 0.09 0.02 -0.10 -0.04 1.69 1.65 1avdA1 LYS 45 HD3 0.16 0.06 -0.19 -0.04 1.68 1.67 1avdA1 LYS 45 HE2 0.11 0.06 -0.06 -0.04 2.99 3.06 1avdA1 LYS 45 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1avdA1 GLU 46 H 0.06 0.14 0.15 -0.55 8.60 8.40 1avdA1 GLU 46 HA 0.19 0.18 0.64 -0.75 4.29 4.55 1avdA1 GLU 46 HB2 0.06 -0.03 0.18 -0.04 2.09 2.26 1avdA1 GLU 46 HB3 0.08 -0.01 0.15 -0.04 1.99 2.17 1avdA1 GLU 46 HG2 0.11 0.10 -0.11 -0.04 2.34 2.39 1avdA1 GLU 46 HG3 0.06 -0.02 -0.07 -0.04 2.34 2.27 1avdA1 SER 47 H 0.34 0.41 0.48 -0.55 8.46 9.14 1avdA1 SER 47 HA 0.17 0.21 1.02 -0.75 4.49 5.14 1avdA1 SER 47 HB2 0.21 -0.12 -0.03 -0.04 3.95 3.97 1avdA1 SER 47 HB3 0.19 0.49 0.34 -0.04 3.93 4.91 1avdA1 PRO 48 HA 0.04 0.28 0.89 -0.51 4.44 5.13 1avdA1 PRO 48 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.23 1avdA1 PRO 48 HB3 0.02 0.04 0.18 -0.04 2.02 2.22 1avdA1 PRO 48 HG2 0.00 0.03 0.19 -0.04 2.03 2.21 1avdA1 PRO 48 HG3 0.03 0.04 0.16 -0.04 2.03 2.21 1avdA1 PRO 48 HD2 0.05 0.57 0.41 -0.04 3.68 4.67 1avdA1 PRO 48 HD3 0.10 0.16 0.41 -0.04 3.65 4.27 1avdA1 LEU 49 H 0.02 0.52 0.18 -0.55 8.37 8.54 1avdA1 LEU 49 HA 0.00 0.45 1.11 -0.75 4.35 5.16 1avdA1 LEU 49 HB2 0.05 -0.02 -0.28 -0.04 1.64 1.34 1avdA1 LEU 49 HB3 -0.03 -0.05 -0.27 -0.04 1.64 1.25 1avdA1 LEU 49 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 1avdA1 LEU 49 HD13 -0.19 0.02 -0.54 -0.04 0.93 0.17 1avdA1 LEU 49 HD23 -0.20 0.00 -0.35 -0.04 0.89 0.30 1avdA1 HIS 50 H 0.14 0.52 0.35 -0.55 8.41 8.87 1avdA1 HIS 50 HA -0.03 0.15 0.91 -0.75 4.63 4.91 1avdA1 HIS 50 HB2 -0.02 -0.00 -0.03 -0.04 3.26 3.16 1avdA1 HIS 50 HB3 -0.03 -0.02 0.21 -0.04 3.20 3.32 1avdA1 HIS 50 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1avdA1 HIS 50 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1avdA1 GLY 51 H -0.36 0.39 0.20 -0.55 8.43 8.12 1avdA1 GLY 51 HA2 -0.17 0.15 0.99 -0.51 4.01 4.47 1avdA1 GLY 51 HA3 -0.32 0.12 0.57 -0.51 4.01 3.87 1avdA1 THR 52 H -0.49 0.69 0.42 -0.55 8.28 8.35 1avdA1 THR 52 HA -0.55 0.06 0.65 -0.75 4.39 3.80 1avdA1 THR 52 HB -0.23 0.01 -0.49 -0.04 4.32 3.56 1avdA1 THR 52 HG23 -0.06 0.00 -0.26 -0.04 1.22 0.86 1avdA1 GLU 53 H 0.04 0.63 0.22 -0.55 8.60 8.95 1avdA1 GLU 53 HA 0.29 0.17 1.12 -0.75 4.29 5.11 1avdA1 GLU 53 HB2 0.73 -0.09 -0.06 -0.04 2.09 2.63 1avdA1 GLU 53 HB3 0.25 -0.00 0.08 -0.04 1.99 2.27 1avdA1 GLU 53 HG2 0.14 0.10 0.07 -0.04 2.34 2.61 1avdA1 GLU 53 HG3 0.18 -0.06 -0.04 -0.04 2.34 2.38 1avdA1 ASN 54 H 0.12 0.70 0.35 -0.55 8.53 9.15 1avdA1 ASN 54 HA 0.03 0.06 0.83 -0.75 4.76 4.93 1avdA1 ASN 54 HB2 0.02 0.02 0.10 -0.04 2.88 2.97 1avdA1 ASN 54 HB3 0.02 -0.08 0.28 -0.04 2.79 2.97 1avdA1 ASN 54 HD21 -0.00 0.10 0.05 -0.04 7.03 7.13 1avdA1 ASN 54 HD22 -0.00 -0.05 0.06 -0.04 7.74 7.71 1avdA1 THR 55 H 0.02 0.04 0.22 -0.55 8.28 8.01 1avdA1 THR 55 HA 0.02 0.25 0.72 -0.75 4.39 4.63 1avdA1 THR 55 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 1avdA1 THR 55 HG23 0.03 0.04 -0.16 -0.04 1.22 1.08 1avdA1 ILE 56 H 0.01 -0.07 0.08 -0.55 8.25 7.72 1avdA1 ILE 56 HA 0.00 -0.04 0.41 -0.75 4.18 3.80 1avdA1 ILE 56 HB -0.00 -0.04 0.18 -0.04 1.89 1.99 1avdA1 ILE 56 HG12 -0.00 0.02 0.05 -0.04 1.49 1.52 1avdA1 ILE 56 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1avdA1 ILE 56 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 1avdA1 ILE 56 HD13 -0.00 -0.02 0.07 -0.04 0.88 0.89 1avdA1 ASN 57 H 0.00 0.06 0.33 -0.55 8.53 8.38 1avdA1 ASN 57 HA 0.00 -0.08 0.43 -0.75 4.76 4.36 1avdA1 ASN 57 HB2 -0.00 0.13 0.20 -0.04 2.88 3.17 1avdA1 ASN 57 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 1avdA1 ASN 57 HD21 0.00 0.02 -0.14 -0.04 7.03 6.87 1avdA1 ASN 57 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.58 1avdA1 LYS 58 H 0.01 0.06 0.10 -0.55 8.42 8.03 1avdA1 LYS 58 HA 0.01 0.14 0.43 -0.75 4.32 4.14 1avdA1 LYS 58 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 1avdA1 LYS 58 HB3 0.01 -0.07 0.20 -0.04 1.79 1.88 1avdA1 LYS 58 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 1avdA1 LYS 58 HG3 0.01 0.09 -0.08 -0.04 1.46 1.44 1avdA1 LYS 58 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1avdA1 LYS 58 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 1avdA1 LYS 58 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1avdA1 LYS 58 HE3 0.01 0.07 -0.04 -0.04 2.99 2.98 1avdA1 ARG 59 H 0.00 0.47 0.33 -0.55 8.46 8.71 1avdA1 ARG 59 HA -0.00 0.04 0.71 -0.75 4.34 4.33 1avdA1 ARG 59 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 1avdA1 ARG 59 HB3 -0.02 -0.10 -0.06 -0.04 1.80 1.58 1avdA1 ARG 59 HG2 -0.00 0.23 -0.13 -0.04 1.67 1.73 1avdA1 ARG 59 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1avdA1 ARG 59 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1avdA1 ARG 59 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1avdA1 THR 60 H 0.00 0.14 0.14 -0.55 8.28 8.02 1avdA1 THR 60 HA 0.01 0.33 0.53 -0.75 4.39 4.50 1avdA1 THR 60 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1avdA1 THR 60 HG23 0.01 0.00 0.11 -0.04 1.22 1.30 1avdA1 GLN 61 H -0.03 -0.12 -0.68 -0.55 8.47 7.10 1avdA1 GLN 61 HA -0.06 0.24 0.77 -0.75 4.36 4.56 1avdA1 GLN 61 HB2 -0.11 -0.12 0.14 -0.04 2.15 2.03 1avdA1 GLN 61 HB3 -0.31 0.12 0.19 -0.04 2.02 1.97 1avdA1 GLN 61 HG2 -0.00 0.07 0.05 -0.04 2.40 2.48 1avdA1 GLN 61 HG3 0.00 -0.13 -0.61 -0.04 2.39 1.61 1avdA1 GLN 61 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 1avdA1 GLN 61 HE22 -0.04 -0.00 0.02 -0.04 7.69 7.63 1avdA1 PRO 62 HA -0.03 0.02 0.37 -0.51 4.44 4.29 1avdA1 PRO 62 HB2 0.07 -0.00 0.00 -0.04 2.28 2.31 1avdA1 PRO 62 HB3 0.03 0.23 0.17 -0.04 2.02 2.40 1avdA1 PRO 62 HG2 0.04 -0.12 -0.10 -0.04 2.03 1.82 1avdA1 PRO 62 HG3 0.02 0.17 0.01 -0.04 2.03 2.19 1avdA1 PRO 62 HD2 -0.02 0.04 0.06 -0.04 3.68 3.71 1avdA1 PRO 62 HD3 -0.01 0.31 -0.20 -0.04 3.65 3.71 1avdA1 THR 63 H 0.00 0.10 0.28 -0.55 8.28 8.11 1avdA1 THR 63 HA -0.08 0.29 1.05 -0.75 4.39 4.88 1avdA1 THR 63 HB -0.09 0.07 0.19 -0.04 4.32 4.44 1avdA1 THR 63 HG23 -0.07 0.01 0.03 -0.04 1.22 1.14 1avdA1 PHE 64 H -0.34 0.79 0.47 -0.55 8.34 8.72 1avdA1 PHE 64 HA 0.09 0.18 0.85 -0.75 4.62 4.99 1avdA1 PHE 64 HB2 0.31 0.04 0.08 -0.04 3.15 3.53 1avdA1 PHE 64 HB3 0.07 0.01 -0.29 -0.04 3.06 2.81 1avdA1 PHE 64 HD2 0.10 0.05 -0.41 -0.04 7.28 6.97 1avdA1 PHE 64 HE2 -0.01 -0.00 -0.54 -0.04 7.38 6.79 1avdA1 PHE 64 HZ -0.08 -0.04 -0.36 -0.04 7.32 6.80 1avdA1 GLY 65 H 0.36 0.55 0.37 -0.55 8.43 9.17 1avdA1 GLY 65 HA2 0.01 0.33 0.80 -0.51 4.01 4.64 1avdA1 GLY 65 HA3 0.01 -0.02 0.46 -0.51 4.01 3.95 1avdA1 PHE 66 H -0.20 0.68 0.46 -0.55 8.34 8.73 1avdA1 PHE 66 HA -0.04 0.15 0.67 -0.75 4.62 4.64 1avdA1 PHE 66 HB2 0.06 -0.05 -0.33 -0.04 3.15 2.78 1avdA1 PHE 66 HB3 0.18 0.05 -0.17 -0.04 3.06 3.07 1avdA1 PHE 66 HD2 0.14 0.03 -0.49 -0.04 7.28 6.92 1avdA1 PHE 66 HE2 -0.36 -0.00 -0.31 -0.04 7.38 6.67 1avdA1 PHE 66 HZ -0.83 -0.02 -0.27 -0.04 7.32 6.16 1avdA1 THR 67 H 0.19 0.71 0.29 -0.55 8.28 8.91 1avdA1 THR 67 HA 0.04 0.21 1.18 -0.75 4.39 5.06 1avdA1 THR 67 HB 0.05 -0.05 0.16 -0.04 4.32 4.44 1avdA1 THR 67 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.97 1avdA1 VAL 68 H -0.16 0.84 0.37 -0.55 8.24 8.74 1avdA1 VAL 68 HA -0.23 0.33 1.28 -0.75 4.13 4.75 1avdA1 VAL 68 HB -1.05 -0.09 0.09 -0.04 2.12 1.03 1avdA1 VAL 68 HG13 -1.26 0.00 -0.32 -0.04 0.97 -0.65 1avdA1 VAL 68 HG23 -0.23 -0.01 -0.33 -0.04 0.95 0.34 1avdA1 ASN 69 H -0.19 0.64 0.28 -0.55 8.53 8.71 1avdA1 ASN 69 HA -0.17 0.06 0.81 -0.75 4.76 4.71 1avdA1 ASN 69 HB2 -0.08 -0.06 0.12 -0.04 2.88 2.82 1avdA1 ASN 69 HB3 -0.05 0.00 0.23 -0.04 2.79 2.93 1avdA1 ASN 69 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 1avdA1 ASN 69 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.63 1avdA1 TRP 70 H -0.10 0.34 0.22 -0.55 7.97 7.88 1avdA1 TRP 70 HA -0.05 -0.04 0.46 -0.75 4.62 4.23 1avdA1 TRP 70 HB2 -0.23 0.49 0.29 -0.04 3.23 3.74 1avdA1 TRP 70 HB3 -0.63 -0.23 0.10 -0.04 3.23 2.43 1avdA1 TRP 70 HD1 -0.14 0.05 -0.67 -0.04 7.22 6.42 1avdA1 TRP 70 HE1 -0.09 -0.02 -0.24 -0.04 10.20 9.81 1avdA1 TRP 70 HE3 0.18 0.03 0.02 -0.04 7.59 7.78 1avdA1 TRP 70 HZ2 -0.13 0.00 -0.11 -0.04 7.44 7.16 1avdA1 TRP 70 HZ3 0.33 -0.06 -0.11 -0.04 7.13 7.25 1avdA1 TRP 70 HH2 -0.36 -0.04 -0.12 -0.04 7.19 6.63 1avdA1 LYS 71 H 0.39 0.16 0.29 -0.55 8.42 8.71 1avdA1 LYS 71 HA 0.11 0.24 0.85 -0.75 4.32 4.77 1avdA1 LYS 71 HB2 0.25 0.09 0.13 -0.04 1.87 2.30 1avdA1 LYS 71 HB3 0.20 -0.01 0.05 -0.04 1.79 1.98 1avdA1 LYS 71 HG2 0.10 0.02 0.11 -0.04 1.46 1.66 1avdA1 LYS 71 HG3 0.09 -0.04 0.09 -0.04 1.46 1.56 1avdA1 LYS 71 HD2 0.07 -0.03 0.19 -0.04 1.69 1.88 1avdA1 LYS 71 HD3 0.09 0.11 -0.29 -0.04 1.68 1.56 1avdA1 LYS 71 HE2 0.04 -0.05 0.03 -0.04 2.99 2.96 1avdA1 LYS 71 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1avdA1 PHE 72 H -0.09 -0.05 0.04 -0.55 8.34 7.69 1avdA1 PHE 72 HA 0.04 0.30 0.88 -0.75 4.62 5.09 1avdA1 PHE 72 HB2 -0.01 0.03 -0.00 -0.04 3.15 3.13 1avdA1 PHE 72 HB3 0.03 0.08 -0.02 -0.04 3.06 3.11 1avdA1 PHE 72 HD2 0.01 0.08 -0.01 -0.04 7.28 7.31 1avdA1 PHE 72 HE2 -0.06 -0.00 0.02 -0.04 7.38 7.29 1avdA1 PHE 72 HZ -0.68 0.02 0.01 -0.04 7.32 6.62 1avdA1 SER 73 H -0.28 0.24 -0.27 -0.55 8.46 7.61 1avdA1 SER 73 HA -0.11 0.27 0.91 -0.75 4.49 4.81 1avdA1 SER 73 HB2 -0.16 -0.05 0.11 -0.04 3.95 3.80 1avdA1 SER 73 HB3 -0.33 0.06 -0.08 -0.04 3.93 3.53 1avdA1 GLU 74 H -0.04 0.16 0.12 -0.55 8.60 8.29 1avdA1 GLU 74 HA -0.00 0.17 0.42 -0.75 4.29 4.13 1avdA1 GLU 74 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.03 1avdA1 GLU 74 HB3 -0.01 0.04 0.15 -0.04 1.99 2.14 1avdA1 GLU 74 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1avdA1 GLU 74 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1avdA1 SER 75 H -0.03 -0.22 -1.15 -0.55 8.46 6.52 1avdA1 SER 75 HA 0.06 0.19 0.77 -0.75 4.49 4.76 1avdA1 SER 75 HB2 -0.05 -0.12 0.03 -0.04 3.95 3.76 1avdA1 SER 75 HB3 -0.03 -0.09 -0.04 -0.04 3.93 3.74 1avdA1 THR 76 H 0.12 0.42 0.32 -0.55 8.28 8.58 1avdA1 THR 76 HA -0.03 0.23 1.23 -0.75 4.39 5.06 1avdA1 THR 76 HB 0.00 -0.07 -0.01 -0.04 4.32 4.20 1avdA1 THR 76 HG23 -0.10 0.01 0.08 -0.04 1.22 1.18 1avdA1 THR 77 H -0.34 0.53 0.38 -0.55 8.28 8.30 1avdA1 THR 77 HA 0.08 0.31 1.30 -0.75 4.39 5.33 1avdA1 THR 77 HB -0.11 -0.06 0.07 -0.04 4.32 4.18 1avdA1 THR 77 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 1avdA1 VAL 78 H 0.00 0.77 0.47 -0.55 8.24 8.94 1avdA1 VAL 78 HA 0.00 0.22 1.33 -0.75 4.13 4.93 1avdA1 VAL 78 HB -0.03 0.07 0.10 -0.04 2.12 2.21 1avdA1 VAL 78 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 1avdA1 VAL 78 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 1avdA1 PHE 79 H -0.12 0.76 0.42 -0.55 8.34 8.85 1avdA1 PHE 79 HA -0.06 0.36 1.26 -0.75 4.62 5.42 1avdA1 PHE 79 HB2 -1.58 -0.04 -0.04 -0.04 3.15 1.45 1avdA1 PHE 79 HB3 -0.28 0.01 -0.09 -0.04 3.06 2.66 1avdA1 PHE 79 HD2 0.08 -0.02 -0.32 -0.04 7.28 6.98 1avdA1 PHE 79 HE2 0.20 -0.03 -0.25 -0.04 7.38 7.25 1avdA1 PHE 79 HZ 0.03 -0.04 -0.20 -0.04 7.32 7.06 1avdA1 THR 80 H -0.03 0.65 0.45 -0.55 8.28 8.80 1avdA1 THR 80 HA -0.23 0.26 0.97 -0.75 4.39 4.64 1avdA1 THR 80 HB -0.11 -0.04 0.10 -0.04 4.32 4.24 1avdA1 THR 80 HG23 -0.11 -0.01 -0.02 -0.04 1.22 1.04 1avdA1 GLY 81 H -0.75 0.74 0.44 -0.55 8.43 8.32 1avdA1 GLY 81 HA2 -0.26 0.09 0.53 -0.51 4.01 3.86 1avdA1 GLY 81 HA3 -0.53 0.03 0.48 -0.51 4.01 3.49 1avdA1 GLN 82 H -0.05 0.50 0.32 -0.55 8.47 8.69 1avdA1 GLN 82 HA -0.10 0.25 1.09 -0.75 4.36 4.85 1avdA1 GLN 82 HB2 -0.16 -0.08 -0.10 -0.04 2.15 1.77 1avdA1 GLN 82 HB3 -0.33 -0.06 0.03 -0.04 2.02 1.61 1avdA1 GLN 82 HG2 -0.60 0.13 -0.21 -0.04 2.40 1.68 1avdA1 GLN 82 HG3 -0.22 0.08 -0.24 -0.04 2.39 1.97 1avdA1 GLN 82 HE21 -0.16 -0.14 0.01 -0.04 6.97 6.64 1avdA1 GLN 82 HE22 -0.19 0.30 0.08 -0.04 7.69 7.84 1avdA1 CYS 83 H 0.06 0.64 0.14 -0.55 8.50 8.80 1avdA1 CYS 83 HA 0.12 0.08 0.65 -0.75 4.58 4.68 1avdA1 CYS 83 HB2 -0.04 -0.05 -0.11 -0.04 2.97 2.73 1avdA1 CYS 83 HB3 -0.00 0.09 0.03 -0.04 2.97 3.05 1avdA1 PHE 84 H 0.30 0.41 0.30 -0.55 8.34 8.80 1avdA1 PHE 84 HA 0.06 0.25 1.06 -0.75 4.62 5.23 1avdA1 PHE 84 HB2 0.07 0.04 0.11 -0.04 3.15 3.33 1avdA1 PHE 84 HB3 0.06 -0.03 -0.11 -0.04 3.06 2.93 1avdA1 PHE 84 HD2 0.06 0.11 -0.00 -0.04 7.28 7.41 1avdA1 PHE 84 HE2 0.03 -0.02 0.01 -0.04 7.38 7.35 1avdA1 PHE 84 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1avdA1 ILE 85 H 0.22 0.22 0.08 -0.55 8.25 8.22 1avdA1 ILE 85 HA 0.14 0.17 0.84 -0.75 4.18 4.58 1avdA1 ILE 85 HB 0.09 -0.02 0.12 -0.04 1.89 2.04 1avdA1 ILE 85 HG12 0.07 0.08 -0.05 -0.04 1.49 1.55 1avdA1 ILE 85 HG13 0.07 0.03 -0.10 -0.04 1.21 1.16 1avdA1 ILE 85 HG23 0.07 0.04 -0.24 -0.04 0.93 0.76 1avdA1 ILE 85 HD13 0.11 -0.03 -0.37 -0.04 0.88 0.55 1avdA1 ASP 86 H 0.11 0.64 0.04 -0.55 8.40 8.65 1avdA1 ASP 86 HA 0.06 0.07 0.37 -0.75 4.63 4.37 1avdA1 ASP 86 HB2 0.08 0.63 0.20 -0.04 2.71 3.58 1avdA1 ASP 86 HB3 0.06 -0.40 0.03 -0.04 2.70 2.34 1avdA1 ARG 87 H 0.03 0.13 0.20 -0.55 8.46 8.27 1avdA1 ARG 87 HA 0.03 0.22 0.56 -0.75 4.34 4.40 1avdA1 ARG 87 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1avdA1 ARG 87 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 1avdA1 ARG 87 HG2 0.02 -0.06 0.16 -0.04 1.67 1.75 1avdA1 ARG 87 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 1avdA1 ARG 87 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1avdA1 ARG 87 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1avdA1 ASN 88 H 0.03 0.01 0.03 -0.55 8.53 8.05 1avdA1 ASN 88 HA 0.02 0.14 0.39 -0.75 4.76 4.56 1avdA1 ASN 88 HB2 0.04 -0.09 0.05 -0.04 2.88 2.83 1avdA1 ASN 88 HB3 0.03 0.07 0.07 -0.04 2.79 2.91 1avdA1 ASN 88 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1avdA1 ASN 88 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 1avdA1 GLY 89 H 0.04 0.12 -1.08 -0.55 8.43 6.96 1avdA1 GLY 89 HA2 0.04 0.12 0.13 -0.51 4.01 3.80 1avdA1 GLY 89 HA3 0.03 0.15 0.58 -0.51 4.01 4.26 1avdA1 LYS 90 H 0.05 -0.14 -0.38 -0.55 8.42 7.40 1avdA1 LYS 90 HA 0.07 0.21 0.70 -0.75 4.32 4.54 1avdA1 LYS 90 HB2 0.08 0.13 -0.07 -0.04 1.87 1.97 1avdA1 LYS 90 HB3 0.05 0.06 -0.05 -0.04 1.79 1.80 1avdA1 LYS 90 HG2 0.05 -0.23 -0.06 -0.04 1.46 1.18 1avdA1 LYS 90 HG3 0.07 0.01 -0.02 -0.04 1.46 1.47 1avdA1 LYS 90 HD2 0.04 0.07 -0.04 -0.04 1.69 1.72 1avdA1 LYS 90 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 1avdA1 LYS 90 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1avdA1 LYS 90 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1avdA1 GLU 91 H 0.13 0.12 0.18 -0.55 8.60 8.48 1avdA1 GLU 91 HA 0.19 0.29 0.56 -0.75 4.29 4.57 1avdA1 GLU 91 HB2 0.26 -0.03 0.14 -0.04 2.09 2.42 1avdA1 GLU 91 HB3 0.59 -0.01 -0.06 -0.04 1.99 2.47 1avdA1 GLU 91 HG2 0.27 -0.05 0.00 -0.04 2.34 2.52 1avdA1 GLU 91 HG3 0.17 0.04 -0.02 -0.04 2.34 2.49 1avdA1 VAL 92 H 0.21 0.21 0.25 -0.55 8.24 8.37 1avdA1 VAL 92 HA 0.23 0.28 0.89 -0.75 4.13 4.77 1avdA1 VAL 92 HB 0.18 -0.08 0.03 -0.04 2.12 2.20 1avdA1 VAL 92 HG13 0.14 0.02 0.02 -0.04 0.97 1.10 1avdA1 VAL 92 HG23 0.14 0.07 -0.34 -0.04 0.95 0.78 1avdA1 LEU 93 H 0.13 0.44 0.20 -0.55 8.37 8.59 1avdA1 LEU 93 HA 0.23 0.28 0.82 -0.75 4.35 4.93 1avdA1 LEU 93 HB2 0.12 -0.08 0.22 -0.04 1.64 1.87 1avdA1 LEU 93 HB3 0.28 -0.02 -0.15 -0.04 1.64 1.71 1avdA1 LEU 93 HG -0.58 0.01 -0.22 -0.04 1.64 0.81 1avdA1 LEU 93 HD13 -0.73 0.02 -0.26 -0.04 0.93 -0.07 1avdA1 LEU 93 HD23 -1.42 0.01 -0.18 -0.04 0.89 -0.75 1avdA1 LYS 94 H 0.37 0.68 0.35 -0.55 8.42 9.27 1avdA1 LYS 94 HA 0.23 0.10 0.97 -0.75 4.32 4.87 1avdA1 LYS 94 HB2 0.36 0.01 0.30 -0.04 1.87 2.50 1avdA1 LYS 94 HB3 0.13 0.01 0.12 -0.04 1.79 2.01 1avdA1 LYS 94 HG2 0.11 0.00 -0.13 -0.04 1.46 1.40 1avdA1 LYS 94 HG3 0.04 0.07 -0.02 -0.04 1.46 1.51 1avdA1 LYS 94 HD2 -0.22 -0.02 -0.02 -0.04 1.69 1.39 1avdA1 LYS 94 HD3 -0.13 -0.00 0.02 -0.04 1.68 1.53 1avdA1 LYS 94 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 1avdA1 LYS 94 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1avdA1 THR 95 H 0.34 0.46 0.23 -0.55 8.28 8.76 1avdA1 THR 95 HA 0.06 0.28 1.12 -0.75 4.39 5.10 1avdA1 THR 95 HB 0.46 -0.07 0.07 -0.04 4.32 4.73 1avdA1 THR 95 HG23 0.38 -0.03 -0.38 -0.04 1.22 1.15 1avdA1 MET 96 H 0.13 0.43 0.39 -0.55 8.47 8.87 1avdA1 MET 96 HA -0.16 0.13 0.84 -0.75 4.52 4.58 1avdA1 MET 96 HB2 -0.07 0.02 -0.18 -0.04 2.15 1.88 1avdA1 MET 96 HB3 -0.11 -0.03 0.08 -0.04 2.03 1.93 1avdA1 MET 96 HG2 -0.21 -0.04 -0.03 -0.04 2.63 2.31 1avdA1 MET 96 HG3 -0.34 0.22 0.14 -0.04 2.56 2.54 1avdA1 MET 96 HE3 -0.15 -0.02 -0.06 -0.04 2.10 1.82 1avdA1 TRP 97 H -0.99 0.80 0.43 -0.55 7.97 7.67 1avdA1 TRP 97 HA -0.35 0.34 1.39 -0.75 4.62 5.25 1avdA1 TRP 97 HB2 -0.76 0.03 -0.00 -0.04 3.23 2.45 1avdA1 TRP 97 HB3 -1.77 -0.08 -0.13 -0.04 3.23 1.21 1avdA1 TRP 97 HD1 -0.00 -0.10 -0.46 -0.04 7.22 6.61 1avdA1 TRP 97 HE1 0.07 0.92 -0.16 -0.04 10.20 10.99 1avdA1 TRP 97 HE3 -0.15 0.06 -0.70 -0.04 7.59 6.76 1avdA1 TRP 97 HZ2 0.02 0.04 -0.10 -0.04 7.44 7.36 1avdA1 TRP 97 HZ3 -0.03 -0.01 -0.35 -0.04 7.13 6.70 1avdA1 TRP 97 HH2 -0.00 0.04 -0.24 -0.04 7.19 6.95 1avdA1 LEU 98 H 0.04 0.52 0.44 -0.55 8.37 8.83 1avdA1 LEU 98 HA 0.07 0.30 0.98 -0.75 4.35 4.95 1avdA1 LEU 98 HB2 0.02 -0.07 0.08 -0.04 1.64 1.64 1avdA1 LEU 98 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 1avdA1 LEU 98 HG -0.07 -0.02 -0.14 -0.04 1.64 1.36 1avdA1 LEU 98 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1avdA1 LEU 98 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1avdA1 LEU 99 H 0.21 0.40 0.22 -0.55 8.37 8.66 1avdA1 LEU 99 HA 0.15 0.23 1.10 -0.75 4.35 5.08 1avdA1 LEU 99 HB2 0.12 -0.02 -0.13 -0.04 1.64 1.57 1avdA1 LEU 99 HB3 0.30 -0.04 0.06 -0.04 1.64 1.92 1avdA1 LEU 99 HG 0.07 0.05 -0.37 -0.04 1.64 1.35 1avdA1 LEU 99 HD13 0.10 0.00 -0.19 -0.04 0.93 0.80 1avdA1 LEU 99 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 1avdA1 ARG 100 H 0.09 0.71 0.38 -0.55 8.46 9.08 1avdA1 ARG 100 HA 0.04 0.48 1.55 -0.75 4.34 5.66 1avdA1 ARG 100 HB2 0.01 0.17 0.15 -0.04 1.90 2.19 1avdA1 ARG 100 HB3 0.03 -0.09 -0.02 -0.04 1.80 1.67 1avdA1 ARG 100 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 1avdA1 ARG 100 HG3 0.02 -0.10 -0.02 -0.04 1.67 1.53 1avdA1 ARG 100 HD2 -0.00 -0.10 -0.10 -0.04 3.22 2.97 1avdA1 ARG 100 HD3 -0.01 0.34 0.05 -0.04 3.22 3.55 1avdA1 SER 101 H -0.01 0.70 0.44 -0.55 8.46 9.05 1avdA1 SER 101 HA -0.00 0.03 0.94 -0.75 4.49 4.70 1avdA1 SER 101 HB2 -0.04 0.08 0.18 -0.04 3.95 4.13 1avdA1 SER 101 HB3 -0.05 0.08 -0.21 -0.04 3.93 3.72 1avdA1 SER 102 H -0.02 0.04 0.06 -0.55 8.46 8.00 1avdA1 SER 102 HA -0.02 0.07 0.42 -0.75 4.49 4.21 1avdA1 SER 102 HB2 -0.01 0.15 0.05 -0.04 3.95 4.09 1avdA1 SER 102 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.87 1avdA1 VAL 103 H -0.03 0.16 0.21 -0.55 8.24 8.03 1avdA1 VAL 103 HA -0.05 0.21 0.76 -0.75 4.13 4.30 1avdA1 VAL 103 HB -0.07 -0.11 0.14 -0.04 2.12 2.04 1avdA1 VAL 103 HG13 -0.12 0.08 -0.17 -0.04 0.97 0.72 1avdA1 VAL 103 HG23 -0.06 -0.05 -0.21 -0.04 0.95 0.58 1avdA1 ASN 104 H -0.03 0.15 0.12 -0.55 8.53 8.22 1avdA1 ASN 104 HA -0.01 0.39 1.39 -0.75 4.76 5.78 1avdA1 ASN 104 HB2 -0.01 0.02 0.01 -0.04 2.88 2.86 1avdA1 ASN 104 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.82 1avdA1 ASN 104 HD21 -0.00 0.01 0.07 -0.04 7.03 7.06 1avdA1 ASN 104 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 1avdA1 ASP 105 H -0.02 0.09 -0.04 -0.55 8.40 7.88 1avdA1 ASP 105 HA -0.00 0.23 0.68 -0.75 4.63 4.79 1avdA1 ASP 105 HB2 0.00 0.09 -0.26 -0.04 2.71 2.50 1avdA1 ASP 105 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.55 1avdA1 ILE 106 H 0.01 0.30 0.13 -0.55 8.25 8.13 1avdA1 ILE 106 HA 0.01 0.08 0.33 -0.75 4.18 3.86 1avdA1 ILE 106 HB 0.03 0.05 -0.00 -0.04 1.89 1.93 1avdA1 ILE 106 HG12 0.01 -0.09 0.19 -0.04 1.49 1.56 1avdA1 ILE 106 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 1avdA1 ILE 106 HG23 0.01 0.02 0.06 -0.04 0.93 0.99 1avdA1 ILE 106 HD13 0.01 0.03 0.03 -0.04 0.88 0.91 1avdA1 GLY 107 H 0.03 -0.00 -0.69 -0.55 8.43 7.22 1avdA1 GLY 107 HA2 0.09 0.17 0.62 -0.51 4.01 4.39 1avdA1 GLY 107 HA3 0.07 0.04 0.26 -0.51 4.01 3.87 1avdA1 ASP 108 H 0.00 0.93 -0.09 -0.55 8.40 8.70 1avdA1 ASP 108 HA -0.06 0.28 1.01 -0.75 4.63 5.10 1avdA1 ASP 108 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 1avdA1 ASP 108 HB3 -0.18 -0.00 0.08 -0.04 2.70 2.55 1avdA1 ASP 109 H -0.01 0.20 -0.06 -0.55 8.40 7.99 1avdA1 ASP 109 HA -0.08 0.07 0.49 -0.75 4.63 4.35 1avdA1 ASP 109 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 1avdA1 ASP 109 HB3 0.05 0.13 0.11 -0.04 2.70 2.96 1avdA1 TRP 110 H 0.15 0.14 -0.35 -0.55 7.97 7.36 1avdA1 TRP 110 HA 0.00 0.07 0.35 -0.75 4.62 4.28 1avdA1 TRP 110 HB2 -0.00 0.03 0.09 -0.04 3.23 3.31 1avdA1 TRP 110 HB3 -0.00 -0.01 0.03 -0.04 3.23 3.21 1avdA1 TRP 110 HD1 0.00 0.05 -0.08 -0.04 7.22 7.15 1avdA1 TRP 110 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1avdA1 TRP 110 HE3 0.00 0.01 -0.10 -0.04 7.59 7.47 1avdA1 TRP 110 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1avdA1 TRP 110 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1avdA1 TRP 110 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.13 1avdA1 LYS 111 H -0.54 0.17 -0.80 -0.55 8.42 6.70 1avdA1 LYS 111 HA -0.28 0.27 1.08 -0.75 4.32 4.64 1avdA1 LYS 111 HB2 -0.70 -0.01 0.13 -0.04 1.87 1.25 1avdA1 LYS 111 HB3 -2.76 -0.01 -0.07 -0.04 1.79 -1.10 1avdA1 LYS 111 HG2 -1.05 0.21 0.02 -0.04 1.46 0.60 1avdA1 LYS 111 HG3 -0.50 0.00 -0.29 -0.04 1.46 0.63 1avdA1 LYS 111 HD2 -0.40 -0.02 -0.03 -0.04 1.69 1.20 1avdA1 LYS 111 HD3 -0.90 -0.01 -0.01 -0.04 1.68 0.71 1avdA1 LYS 111 HE2 -0.42 0.02 0.06 -0.04 2.99 2.61 1avdA1 LYS 111 HE3 -0.24 -0.03 -0.00 -0.04 2.99 2.67 1avdA1 ALA 112 H -0.21 0.37 0.02 -0.55 8.40 8.03 1avdA1 ALA 112 HA -0.12 0.04 0.49 -0.75 4.34 3.99 1avdA1 ALA 112 HB3 -0.06 0.01 0.22 -0.04 1.41 1.54 1avdA1 THR 113 H -0.04 0.17 -0.67 -0.55 8.28 7.20 1avdA1 THR 113 HA 0.02 0.24 1.09 -0.75 4.39 4.98 1avdA1 THR 113 HB 0.02 -0.01 -0.06 -0.04 4.32 4.23 1avdA1 THR 113 HG23 0.03 0.00 -0.18 -0.04 1.22 1.04 1avdA1 ARG 114 H 0.08 0.29 0.26 -0.55 8.46 8.54 1avdA1 ARG 114 HA 0.04 0.15 0.64 -0.75 4.34 4.42 1avdA1 ARG 114 HB2 0.20 0.00 0.10 -0.04 1.90 2.16 1avdA1 ARG 114 HB3 0.24 0.01 0.02 -0.04 1.80 2.02 1avdA1 ARG 114 HG2 0.09 0.01 0.01 -0.04 1.67 1.74 1avdA1 ARG 114 HG3 0.05 0.04 -0.13 -0.04 1.67 1.58 1avdA1 ARG 114 HD2 0.02 0.04 -0.06 -0.04 3.22 3.19 1avdA1 ARG 114 HD3 0.08 -0.03 -0.03 -0.04 3.22 3.20 1avdA1 VAL 115 H -0.07 0.29 0.25 -0.55 8.24 8.15 1avdA1 VAL 115 HA -0.48 0.26 1.12 -0.75 4.13 4.28 1avdA1 VAL 115 HB -0.15 0.03 -0.25 -0.04 2.12 1.71 1avdA1 VAL 115 HG13 -0.15 -0.02 -0.01 -0.04 0.97 0.75 1avdA1 VAL 115 HG23 -0.31 0.02 0.03 -0.04 0.95 0.65 1avdA1 GLY 116 H -1.79 0.60 0.36 -0.55 8.43 7.06 1avdA1 GLY 116 HA2 -0.55 0.08 0.48 -0.51 4.01 3.51 1avdA1 GLY 116 HA3 -0.93 0.05 0.42 -0.51 4.01 3.03 1avdA1 ILE 117 H -0.10 0.14 0.17 -0.55 8.25 7.91 1avdA1 ILE 117 HA -0.15 0.27 1.31 -0.75 4.18 4.87 1avdA1 ILE 117 HB 0.14 -0.27 0.25 -0.04 1.89 1.97 1avdA1 ILE 117 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.45 1avdA1 ILE 117 HG13 0.12 -0.06 -0.17 -0.04 1.21 1.06 1avdA1 ILE 117 HG23 -0.03 0.04 0.05 -0.04 0.93 0.95 1avdA1 ILE 117 HD13 0.02 0.02 0.01 -0.04 0.88 0.88 1avdA1 ASN 118 H 0.30 0.40 0.10 -0.55 8.53 8.78 1avdA1 ASN 118 HA 0.24 -0.01 0.43 -0.75 4.76 4.66 1avdA1 ASN 118 HB2 0.94 -0.01 -0.31 -0.04 2.88 3.46 1avdA1 ASN 118 HB3 0.18 0.02 -0.27 -0.04 2.79 2.68 1avdA1 ASN 118 HD21 0.16 0.02 0.03 -0.04 7.03 7.20 1avdA1 ASN 118 HD22 0.09 -0.18 0.15 -0.04 7.74 7.76 1avdA1 ILE 119 H 0.01 0.00 0.21 -0.55 8.25 7.92 1avdA1 ILE 119 HA 0.28 0.43 1.20 -0.75 4.18 5.33 1avdA1 ILE 119 HB 0.06 -0.07 0.15 -0.04 1.89 1.98 1avdA1 ILE 119 HG12 0.14 0.12 -0.24 -0.04 1.49 1.46 1avdA1 ILE 119 HG13 0.10 -0.17 -0.09 -0.04 1.21 1.01 1avdA1 ILE 119 HG23 0.12 0.04 -0.02 -0.04 0.93 1.04 1avdA1 ILE 119 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 1avdA1 PHE 120 H 0.51 0.60 0.35 -0.55 8.34 9.25 1avdA1 PHE 120 HA 0.17 0.60 1.62 -0.75 4.62 6.25 1avdA1 PHE 120 HB2 -0.09 -0.07 0.00 -0.04 3.15 2.94 1avdA1 PHE 120 HB3 0.23 0.05 0.04 -0.04 3.06 3.34 1avdA1 PHE 120 HD2 0.15 0.07 -0.31 -0.04 7.28 7.14 1avdA1 PHE 120 HE2 0.27 -0.01 -0.32 -0.04 7.38 7.28 1avdA1 PHE 120 HZ 0.14 -0.01 -0.26 -0.04 7.32 7.14 1avdA1 THR 121 H 0.34 0.49 0.40 -0.55 8.28 8.96 1avdA1 THR 121 HA 0.42 0.24 0.80 -0.75 4.39 5.09 1avdA1 THR 121 HB 0.14 -0.01 0.23 -0.04 4.32 4.64 1avdA1 THR 121 HG23 0.16 0.04 0.13 -0.04 1.22 1.51 1avdA1 ARG 122 H 0.11 0.14 0.20 -0.55 8.46 8.36 1avdA1 ARG 122 HA -0.23 0.29 1.02 -0.75 4.34 4.67 1avdA1 ARG 122 HB2 -0.11 -0.07 0.08 -0.04 1.90 1.75 1avdA1 ARG 122 HB3 -0.33 0.15 0.15 -0.04 1.80 1.72 1avdA1 ARG 122 HG2 -1.27 0.05 -0.20 -0.04 1.67 0.21 1avdA1 ARG 122 HG3 -0.05 -0.08 -0.05 -0.04 1.67 1.46 1avdA1 ARG 122 HD2 -0.25 -0.06 0.01 -0.04 3.22 2.88 1avdA1 ARG 122 HD3 -0.37 0.03 0.03 -0.04 3.22 2.87 1avdA1 LEU 123 H -0.22 0.43 0.32 -0.55 8.37 8.36 1avdA1 LEU 123 HA -0.05 0.14 1.04 -0.75 4.35 4.73 1avdA1 LEU 123 HB2 -0.10 0.04 0.09 -0.04 1.64 1.63 1avdA1 LEU 123 HB3 -0.06 0.05 0.10 -0.04 1.64 1.69 1avdA1 LEU 123 HG -0.03 -0.08 -0.32 -0.04 1.64 1.17 1avdA1 LEU 123 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 1avdA1 LEU 123 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1avdA1 ARG 124 H -0.04 0.05 0.13 -0.55 8.46 8.04 1avdA1 ARG 124 HA -0.06 0.13 0.64 -0.75 4.34 4.29 1avdA1 ARG 124 HB2 -0.03 -0.11 0.14 -0.04 1.90 1.85 1avdA1 ARG 124 HB3 -0.03 0.02 0.08 -0.04 1.80 1.83 1avdA1 ARG 124 HG2 -0.03 -0.01 0.09 -0.04 1.67 1.68 1avdA1 ARG 124 HG3 -0.03 0.03 -0.10 -0.04 1.67 1.53 1avdA1 ARG 124 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1avdA1 ARG 124 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1avdA1 THR 125 H -0.04 0.06 0.05 -0.55 8.28 7.80 1avdA1 THR 125 HA -0.04 0.04 0.20 -0.75 4.39 3.83 1avdA1 THR 125 HB -0.04 0.19 -0.05 -0.04 4.32 4.38 1avdA1 THR 125 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18