============================================================================= 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 34.252 22.610 29.865 -99.200 -91.000 TRP6 8 1.020 35.493 22.845 31.883 -99.200 -91.000 PHE 27 1.000 26.453 17.316 31.797 -99.200 -91.000 TYR 31 0.840 33.551 16.270 21.864 -99.200 -91.000 HIS 48 0.900 20.786 13.265 28.260 -99.200 -91.000 PHE 62 1.000 33.258 14.903 33.567 -99.200 -91.000 PHE 64 1.000 31.310 14.475 27.836 -99.200 -91.000 TRP 68 1.040 30.758 10.252 17.690 -99.200 -91.000 TRP6 68 1.020 31.763 12.340 18.255 -99.200 -91.000 PHE 70 1.000 31.576 12.922 12.904 -99.200 -91.000 PHE 77 1.000 34.799 12.078 25.577 -99.200 -91.000 PHE 82 1.000 40.908 15.626 39.422 -99.200 -91.000 TRP 95 1.040 38.696 9.160 24.841 -99.200 -91.000 TRP6 95 1.020 39.105 7.598 23.152 -99.200 -91.000 TRP 108 1.040 36.840 -10.215 17.503 -99.200 -91.000 TRP6 108 1.020 39.094 -9.476 17.398 -99.200 -91.000 PHE 118 1.000 37.311 17.312 27.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aveA1 LYS 3 HA 0.02 -0.08 0.17 -0.75 4.32 3.68 1aveA1 LYS 3 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 1aveA1 LYS 3 HB3 0.04 -0.01 -0.06 -0.04 1.79 1.72 1aveA1 LYS 3 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1aveA1 LYS 3 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1aveA1 LYS 3 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1aveA1 LYS 3 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1aveA1 LYS 3 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1aveA1 LYS 3 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1aveA1 CYS 4 H 0.05 0.44 0.16 -0.55 8.50 8.59 1aveA1 CYS 4 HA 0.11 -0.11 0.38 -0.75 4.58 4.21 1aveA1 CYS 4 HB2 0.05 0.30 0.28 -0.04 2.97 3.56 1aveA1 CYS 4 HB3 0.04 -0.02 0.19 -0.04 2.97 3.14 1aveA1 SER 5 H 0.11 0.15 0.21 -0.55 8.46 8.38 1aveA1 SER 5 HA 0.03 0.19 1.03 -0.75 4.49 4.97 1aveA1 SER 5 HB2 0.02 0.09 0.03 -0.04 3.95 4.04 1aveA1 SER 5 HB3 0.02 0.02 0.18 -0.04 3.93 4.11 1aveA1 LEU 6 H -0.07 0.18 0.01 -0.55 8.37 7.95 1aveA1 LEU 6 HA 0.06 0.04 0.13 -0.75 4.35 3.83 1aveA1 LEU 6 HB2 -0.45 -0.02 -0.03 -0.04 1.64 1.10 1aveA1 LEU 6 HB3 -0.67 -0.03 -0.17 -0.04 1.64 0.73 1aveA1 LEU 6 HG -0.50 0.02 -0.14 -0.04 1.64 0.99 1aveA1 LEU 6 HD13 -1.29 -0.02 -0.21 -0.04 0.93 -0.63 1aveA1 LEU 6 HD23 -0.23 0.03 -0.25 -0.04 0.89 0.39 1aveA1 THR 7 H -0.04 -0.09 -0.39 -0.55 8.28 7.21 1aveA1 THR 7 HA -0.06 0.25 0.31 -0.75 4.39 4.14 1aveA1 THR 7 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 1aveA1 THR 7 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 1aveA1 GLY 8 H -0.06 0.77 0.47 -0.55 8.43 9.07 1aveA1 GLY 8 HA2 -0.15 -0.06 0.34 -0.51 4.01 3.63 1aveA1 GLY 8 HA3 -0.30 0.20 1.02 -0.51 4.01 4.42 1aveA1 LYS 9 H -0.41 0.25 0.26 -0.55 8.42 7.97 1aveA1 LYS 9 HA -0.08 0.29 1.14 -0.75 4.32 4.91 1aveA1 LYS 9 HB2 -0.16 0.05 0.15 -0.04 1.87 1.87 1aveA1 LYS 9 HB3 -0.08 0.00 0.08 -0.04 1.79 1.74 1aveA1 LYS 9 HG2 -0.07 -0.02 -0.06 -0.04 1.46 1.26 1aveA1 LYS 9 HG3 -0.12 -0.11 -0.26 -0.04 1.46 0.93 1aveA1 LYS 9 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 1aveA1 LYS 9 HD3 -0.09 0.12 -0.00 -0.04 1.68 1.66 1aveA1 LYS 9 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 1aveA1 LYS 9 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1aveA1 TRP 10 H 0.16 0.69 0.44 -0.55 7.97 8.71 1aveA1 TRP 10 HA 0.01 0.09 1.03 -0.75 4.62 4.99 1aveA1 TRP 10 HB2 0.04 -0.06 -0.10 -0.04 3.23 3.06 1aveA1 TRP 10 HB3 0.16 0.01 -0.04 -0.04 3.23 3.32 1aveA1 TRP 10 HD1 -0.22 0.05 -0.23 -0.04 7.22 6.78 1aveA1 TRP 10 HE1 -0.27 0.80 -0.11 -0.04 10.20 10.57 1aveA1 TRP 10 HE3 0.07 -0.08 -0.57 -0.04 7.59 6.97 1aveA1 TRP 10 HZ2 -0.17 0.22 -0.19 -0.04 7.44 7.27 1aveA1 TRP 10 HZ3 0.03 -0.01 -0.30 -0.04 7.13 6.81 1aveA1 TRP 10 HH2 -0.04 -0.04 -0.17 -0.04 7.19 6.90 1aveA1 THR 11 H 0.32 0.82 0.48 -0.55 8.28 9.36 1aveA1 THR 11 HA 0.10 0.38 1.10 -0.75 4.39 5.22 1aveA1 THR 11 HB 0.05 -0.05 -0.12 -0.04 4.32 4.16 1aveA1 THR 11 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1aveA1 ASN 12 H -0.04 0.36 0.25 -0.55 8.53 8.55 1aveA1 ASN 12 HA -0.35 0.60 0.96 -0.75 4.76 5.21 1aveA1 ASN 12 HB2 -0.10 0.28 0.25 -0.04 2.88 3.27 1aveA1 ASN 12 HB3 -0.08 -0.56 -0.60 -0.04 2.79 1.50 1aveA1 ASN 12 HD21 0.04 0.17 -0.01 -0.04 7.03 7.19 1aveA1 ASN 12 HD22 -0.00 -0.20 0.04 -0.04 7.74 7.54 1aveA1 ASP 13 H -0.11 0.20 0.35 -0.55 8.40 8.30 1aveA1 ASP 13 HA 0.00 0.17 0.22 -0.75 4.63 4.27 1aveA1 ASP 13 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 1aveA1 ASP 13 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 1aveA1 LEU 14 H -0.02 -0.00 -0.09 -0.55 8.37 7.71 1aveA1 LEU 14 HA 0.02 0.36 1.15 -0.75 4.35 5.13 1aveA1 LEU 14 HB2 0.04 -0.11 0.03 -0.04 1.64 1.56 1aveA1 LEU 14 HB3 0.03 0.07 0.15 -0.04 1.64 1.85 1aveA1 LEU 14 HG 0.08 -0.10 -0.02 -0.04 1.64 1.55 1aveA1 LEU 14 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 1aveA1 LEU 14 HD23 0.07 0.04 -0.02 -0.04 0.89 0.94 1aveA1 GLY 15 H -0.02 0.16 -0.43 -0.55 8.43 7.59 1aveA1 GLY 15 HA2 -0.01 0.14 0.29 -0.51 4.01 3.93 1aveA1 GLY 15 HA3 0.00 0.17 0.60 -0.51 4.01 4.27 1aveA1 SER 16 H -0.02 -0.15 -0.05 -0.55 8.46 7.70 1aveA1 SER 16 HA 0.01 0.26 0.75 -0.75 4.49 4.75 1aveA1 SER 16 HB2 0.06 -0.11 0.09 -0.04 3.95 3.95 1aveA1 SER 16 HB3 0.01 0.16 0.03 -0.04 3.93 4.09 1aveA1 ASN 17 H -0.11 0.56 0.40 -0.55 8.53 8.84 1aveA1 ASN 17 HA -0.02 0.35 1.30 -0.75 4.76 5.64 1aveA1 ASN 17 HB2 -0.05 -0.08 0.09 -0.04 2.88 2.80 1aveA1 ASN 17 HB3 -0.04 0.01 0.03 -0.04 2.79 2.75 1aveA1 ASN 17 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 1aveA1 ASN 17 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1aveA1 MET 18 H 0.01 0.69 0.39 -0.55 8.47 9.02 1aveA1 MET 18 HA -0.18 0.20 1.06 -0.75 4.52 4.85 1aveA1 MET 18 HB2 -0.25 0.04 -0.10 -0.04 2.15 1.80 1aveA1 MET 18 HB3 -0.48 -0.06 -0.41 -0.04 2.03 1.04 1aveA1 MET 18 HG2 0.04 -0.03 -0.18 -0.04 2.63 2.41 1aveA1 MET 18 HG3 -0.01 0.03 -0.27 -0.04 2.56 2.26 1aveA1 MET 18 HE3 -1.15 0.01 -0.26 -0.04 2.10 0.66 1aveA1 THR 19 H -0.06 0.89 0.44 -0.55 8.28 9.00 1aveA1 THR 19 HA -0.02 0.34 1.29 -0.75 4.39 5.25 1aveA1 THR 19 HB -0.03 -0.03 0.12 -0.04 4.32 4.33 1aveA1 THR 19 HG23 -0.02 -0.05 -0.09 -0.04 1.22 1.01 1aveA1 ILE 20 H -0.02 1.14 0.48 -0.55 8.25 9.30 1aveA1 ILE 20 HA -0.04 0.12 1.20 -0.75 4.18 4.70 1aveA1 ILE 20 HB -0.00 0.20 0.01 -0.04 1.89 2.06 1aveA1 ILE 20 HG12 -0.45 -0.06 -0.31 -0.04 1.49 0.63 1aveA1 ILE 20 HG13 -0.21 -0.03 -0.49 -0.04 1.21 0.45 1aveA1 ILE 20 HG23 -0.27 -0.03 -0.47 -0.04 0.93 0.11 1aveA1 ILE 20 HD13 -0.48 0.00 -0.31 -0.04 0.88 0.05 1aveA1 GLY 21 H 0.03 0.76 0.49 -0.55 8.43 9.16 1aveA1 GLY 21 HA2 0.00 0.01 0.27 -0.51 4.01 3.79 1aveA1 GLY 21 HA3 0.04 -0.03 0.46 -0.51 4.01 3.98 1aveA1 ALA 22 H 0.04 0.10 0.22 -0.55 8.40 8.22 1aveA1 ALA 22 HA 0.01 0.15 0.83 -0.75 4.34 4.58 1aveA1 ALA 22 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1aveA1 VAL 23 H 0.04 0.11 0.16 -0.55 8.24 8.00 1aveA1 VAL 23 HA 0.17 0.69 0.80 -0.75 4.13 5.03 1aveA1 VAL 23 HB 0.07 0.02 -0.10 -0.04 2.12 2.07 1aveA1 VAL 23 HG13 0.20 -0.02 -0.26 -0.04 0.97 0.85 1aveA1 VAL 23 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1aveA1 ASN 24 H 0.09 0.10 0.11 -0.55 8.53 8.28 1aveA1 ASN 24 HA 0.04 0.29 0.73 -0.75 4.76 5.06 1aveA1 ASN 24 HB2 0.04 -0.26 0.00 -0.04 2.88 2.62 1aveA1 ASN 24 HB3 0.03 -0.21 0.24 -0.04 2.79 2.80 1aveA1 ASN 24 HD21 0.04 0.09 -0.06 -0.04 7.03 7.05 1aveA1 ASN 24 HD22 0.03 -0.07 0.01 -0.04 7.74 7.67 1aveA1 SER 25 H 0.02 0.17 0.20 -0.55 8.46 8.30 1aveA1 SER 25 HA 0.02 0.19 0.45 -0.75 4.49 4.39 1aveA1 SER 25 HB2 0.02 -0.03 0.17 -0.04 3.95 4.06 1aveA1 SER 25 HB3 0.01 0.06 0.11 -0.04 3.93 4.08 1aveA1 ARG 26 H 0.02 -0.01 -0.03 -0.55 8.46 7.89 1aveA1 ARG 26 HA 0.01 0.18 0.47 -0.75 4.34 4.24 1aveA1 ARG 26 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1aveA1 ARG 26 HB3 0.00 0.07 0.14 -0.04 1.80 1.98 1aveA1 ARG 26 HG2 0.01 0.07 0.03 -0.04 1.67 1.74 1aveA1 ARG 26 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1aveA1 ARG 26 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1aveA1 ARG 26 HD3 0.01 0.08 0.03 -0.04 3.22 3.30 1aveA1 GLY 27 H 0.04 0.21 -1.03 -0.55 8.43 7.11 1aveA1 GLY 27 HA2 0.08 0.20 0.24 -0.51 4.01 4.03 1aveA1 GLY 27 HA3 0.07 0.33 0.42 -0.51 4.01 4.31 1aveA1 GLU 28 H 0.04 -0.11 -0.23 -0.55 8.60 7.76 1aveA1 GLU 28 HA -0.13 0.24 0.71 -0.75 4.29 4.35 1aveA1 GLU 28 HB2 0.02 0.00 0.02 -0.04 2.09 2.09 1aveA1 GLU 28 HB3 -0.11 0.17 0.16 -0.04 1.99 2.16 1aveA1 GLU 28 HG2 -0.04 0.14 -0.03 -0.04 2.34 2.36 1aveA1 GLU 28 HG3 0.00 -0.22 -0.12 -0.04 2.34 1.96 1aveA1 PHE 29 H -0.31 0.34 0.14 -0.55 8.34 7.96 1aveA1 PHE 29 HA 0.03 0.22 0.38 -0.75 4.62 4.50 1aveA1 PHE 29 HB2 -0.01 -0.00 -0.15 -0.04 3.15 2.94 1aveA1 PHE 29 HB3 -0.00 0.13 -0.33 -0.04 3.06 2.82 1aveA1 PHE 29 HD2 -0.03 0.11 -0.47 -0.04 7.28 6.85 1aveA1 PHE 29 HE2 -0.03 0.09 -0.46 -0.04 7.38 6.94 1aveA1 PHE 29 HZ 0.11 0.04 -0.19 -0.04 7.32 7.24 1aveA1 THR 30 H 0.25 0.31 0.23 -0.55 8.28 8.53 1aveA1 THR 30 HA 0.14 0.27 0.68 -0.75 4.39 4.72 1aveA1 THR 30 HB 0.03 0.02 0.16 -0.04 4.32 4.49 1aveA1 THR 30 HG23 0.01 0.08 0.20 -0.04 1.22 1.47 1aveA1 GLY 31 H 0.04 0.46 0.43 -0.55 8.43 8.82 1aveA1 GLY 31 HA2 0.01 -0.04 0.52 -0.51 4.01 3.98 1aveA1 GLY 31 HA3 -0.00 0.28 0.78 -0.51 4.01 4.56 1aveA1 THR 32 H -0.02 0.60 0.50 -0.55 8.28 8.80 1aveA1 THR 32 HA 0.03 0.19 1.15 -0.75 4.39 5.01 1aveA1 THR 32 HB 0.05 0.04 0.02 -0.04 4.32 4.38 1aveA1 THR 32 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1aveA1 TYR 33 H 0.14 0.97 0.45 -0.55 8.29 9.30 1aveA1 TYR 33 HA 0.05 0.19 1.03 -0.75 4.56 5.08 1aveA1 TYR 33 HB2 -0.05 -0.02 -0.18 -0.04 3.06 2.76 1aveA1 TYR 33 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.92 1aveA1 TYR 33 HD2 0.17 -0.05 -0.34 -0.04 7.15 6.89 1aveA1 TYR 33 HE2 0.12 -0.06 -0.24 -0.04 6.85 6.64 1aveA1 THR 34 H -0.19 0.82 0.31 -0.55 8.28 8.67 1aveA1 THR 34 HA 0.26 0.20 0.89 -0.75 4.39 4.98 1aveA1 THR 34 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1aveA1 THR 34 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 1aveA1 THR 35 H 0.47 0.23 0.04 -0.55 8.28 8.48 1aveA1 THR 35 HA 0.41 0.00 0.81 -0.75 4.39 4.86 1aveA1 THR 35 HB 0.50 -0.03 0.03 -0.04 4.32 4.77 1aveA1 THR 35 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1aveA1 ALA 36 H 0.10 0.03 0.12 -0.55 8.40 8.11 1aveA1 ALA 36 HA 0.01 0.11 0.34 -0.75 4.34 4.05 1aveA1 ALA 36 HB3 0.02 -0.01 -0.17 -0.04 1.41 1.21 1aveA1 VAL 37 H 0.01 0.03 -0.11 -0.55 8.24 7.62 1aveA1 VAL 37 HA -0.04 0.22 0.86 -0.75 4.13 4.42 1aveA1 VAL 37 HB -0.03 0.05 0.03 -0.04 2.12 2.13 1aveA1 VAL 37 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1aveA1 VAL 37 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.76 1aveA1 THR 38 H -0.06 0.30 0.17 -0.55 8.28 8.14 1aveA1 THR 38 HA -0.17 0.14 0.76 -0.75 4.39 4.37 1aveA1 THR 38 HB 0.07 -0.04 0.11 -0.04 4.32 4.42 1aveA1 THR 38 HG23 -0.12 0.05 -0.27 -0.04 1.22 0.84 1aveA1 ALA 39 H -0.16 0.12 0.14 -0.55 8.40 7.96 1aveA1 ALA 39 HA -0.05 0.26 0.90 -0.75 4.34 4.69 1aveA1 ALA 39 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1aveA1 THR 40 H -0.05 -0.01 0.01 -0.55 8.28 7.68 1aveA1 THR 40 HA -0.03 0.19 0.82 -0.75 4.39 4.63 1aveA1 THR 40 HB -0.03 -0.08 0.06 -0.04 4.32 4.23 1aveA1 THR 40 HG23 0.06 0.02 -0.62 -0.04 1.22 0.64 1aveA1 SER 41 H -0.00 0.18 0.06 -0.55 8.46 8.15 1aveA1 SER 41 HA -0.00 0.09 0.57 -0.75 4.49 4.39 1aveA1 SER 41 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1aveA1 SER 41 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1aveA1 ASN 42 H 0.02 0.28 -0.05 -0.55 8.53 8.23 1aveA1 ASN 42 HA 0.04 -0.03 0.35 -0.75 4.76 4.36 1aveA1 ASN 42 HB2 0.07 0.01 -0.59 -0.04 2.88 2.33 1aveA1 ASN 42 HB3 0.22 0.13 -0.03 -0.04 2.79 3.06 1aveA1 ASN 42 HD21 0.06 -0.04 -0.04 -0.04 7.03 6.97 1aveA1 ASN 42 HD22 0.05 -0.08 -0.02 -0.04 7.74 7.65 1aveA1 GLU 43 H 0.00 0.10 0.07 -0.55 8.60 8.22 1aveA1 GLU 43 HA -0.09 -0.07 0.33 -0.75 4.29 3.71 1aveA1 GLU 43 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1aveA1 GLU 43 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 1aveA1 GLU 43 HG2 -0.04 0.04 -0.15 -0.04 2.34 2.15 1aveA1 GLU 43 HG3 -0.07 0.06 -0.08 -0.04 2.34 2.21 1aveA1 ILE 44 H -0.28 0.02 0.11 -0.55 8.25 7.55 1aveA1 ILE 44 HA -1.70 0.02 0.44 -0.75 4.18 2.18 1aveA1 ILE 44 HB -0.25 -0.06 0.07 -0.04 1.89 1.61 1aveA1 ILE 44 HG12 -0.66 -0.03 -0.01 -0.04 1.49 0.75 1aveA1 ILE 44 HG13 -0.28 -0.06 -0.00 -0.04 1.21 0.83 1aveA1 ILE 44 HG23 -0.20 0.01 -0.24 -0.04 0.93 0.46 1aveA1 ILE 44 HD13 -0.13 0.05 -0.21 -0.04 0.88 0.56 1aveA1 LYS 45 H -0.59 0.16 0.24 -0.55 8.42 7.68 1aveA1 LYS 45 HA -0.01 0.14 0.86 -0.75 4.32 4.56 1aveA1 LYS 45 HB2 0.34 -0.12 -0.12 -0.04 1.87 1.94 1aveA1 LYS 45 HB3 0.13 0.04 0.07 -0.04 1.79 1.99 1aveA1 LYS 45 HG2 -0.01 0.17 -0.50 -0.04 1.46 1.09 1aveA1 LYS 45 HG3 0.21 0.00 -0.13 -0.04 1.46 1.51 1aveA1 LYS 45 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.66 1aveA1 LYS 45 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 1aveA1 LYS 45 HE2 0.21 -0.08 -0.20 -0.04 2.99 2.88 1aveA1 LYS 45 HE3 0.11 -0.01 0.00 -0.04 2.99 3.06 1aveA1 GLU 46 H 0.08 0.12 0.18 -0.55 8.60 8.43 1aveA1 GLU 46 HA 0.17 0.27 0.72 -0.75 4.29 4.70 1aveA1 GLU 46 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 1aveA1 GLU 46 HB3 0.07 -0.02 0.16 -0.04 1.99 2.16 1aveA1 GLU 46 HG2 0.08 0.05 -0.06 -0.04 2.34 2.37 1aveA1 GLU 46 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.26 1aveA1 SER 47 H 0.23 0.62 0.50 -0.55 8.46 9.26 1aveA1 SER 47 HA 0.10 0.23 0.92 -0.75 4.49 4.98 1aveA1 SER 47 HB2 0.14 -0.04 0.02 -0.04 3.95 4.03 1aveA1 SER 47 HB3 -0.08 0.22 -0.07 -0.04 3.93 3.96 1aveA1 PRO 48 HA 0.00 0.22 0.80 -0.51 4.44 4.95 1aveA1 PRO 48 HB2 -0.04 0.02 0.00 -0.04 2.28 2.23 1aveA1 PRO 48 HB3 -0.02 0.05 0.18 -0.04 2.02 2.19 1aveA1 PRO 48 HG2 -0.05 0.06 0.20 -0.04 2.03 2.19 1aveA1 PRO 48 HG3 -0.01 0.05 0.13 -0.04 2.03 2.15 1aveA1 PRO 48 HD2 0.01 0.21 0.36 -0.04 3.68 4.22 1aveA1 PRO 48 HD3 0.03 0.16 0.13 -0.04 3.65 3.93 1aveA1 LEU 49 H 0.01 0.45 0.36 -0.55 8.37 8.64 1aveA1 LEU 49 HA 0.02 0.33 1.10 -0.75 4.35 5.05 1aveA1 LEU 49 HB2 0.15 -0.02 -0.05 -0.04 1.64 1.68 1aveA1 LEU 49 HB3 0.06 -0.02 -0.11 -0.04 1.64 1.52 1aveA1 LEU 49 HG -0.00 -0.02 -0.21 -0.04 1.64 1.36 1aveA1 LEU 49 HD13 -0.10 -0.00 -0.46 -0.04 0.93 0.33 1aveA1 LEU 49 HD23 -0.17 0.01 -0.39 -0.04 0.89 0.30 1aveA1 HIS 50 H 0.14 0.54 0.34 -0.55 8.41 8.89 1aveA1 HIS 50 HA -0.09 0.17 0.90 -0.75 4.63 4.86 1aveA1 HIS 50 HB2 -0.04 -0.02 -0.04 -0.04 3.26 3.12 1aveA1 HIS 50 HB3 -0.04 -0.01 0.17 -0.04 3.20 3.27 1aveA1 HIS 50 HD2 -0.05 -0.03 -0.00 -0.04 6.97 6.85 1aveA1 HIS 50 HE1 -0.09 -0.07 0.06 -0.04 7.75 7.61 1aveA1 GLY 51 H -0.47 0.43 0.19 -0.55 8.43 8.04 1aveA1 GLY 51 HA2 -0.22 0.30 1.17 -0.51 4.01 4.75 1aveA1 GLY 51 HA3 -0.78 -0.07 0.35 -0.51 4.01 3.00 1aveA1 THR 52 H -0.48 0.28 0.21 -0.55 8.28 7.74 1aveA1 THR 52 HA -0.23 0.11 0.47 -0.75 4.39 3.99 1aveA1 THR 52 HB -0.17 0.01 -0.42 -0.04 4.32 3.70 1aveA1 THR 52 HG23 0.04 -0.04 -0.30 -0.04 1.22 0.87 1aveA1 GLU 53 H 0.12 0.49 0.23 -0.55 8.60 8.90 1aveA1 GLU 53 HA 0.24 0.09 1.00 -0.75 4.29 4.86 1aveA1 GLU 53 HB2 0.44 -0.10 -0.19 -0.04 2.09 2.20 1aveA1 GLU 53 HB3 0.20 -0.01 0.14 -0.04 1.99 2.28 1aveA1 GLU 53 HG2 0.13 0.19 0.05 -0.04 2.34 2.66 1aveA1 GLU 53 HG3 0.14 -0.06 0.01 -0.04 2.34 2.39 1aveA1 ASN 54 H 0.10 0.35 0.20 -0.55 8.53 8.64 1aveA1 ASN 54 HA 0.04 -0.05 0.43 -0.75 4.76 4.42 1aveA1 ASN 54 HB2 0.03 0.01 0.09 -0.04 2.88 2.97 1aveA1 ASN 54 HB3 0.03 0.05 0.02 -0.04 2.79 2.84 1aveA1 ASN 54 HD21 0.00 -0.03 0.00 -0.04 7.03 6.97 1aveA1 ASN 54 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1aveA1 THR 55 H 0.02 -0.01 0.21 -0.55 8.28 7.95 1aveA1 THR 55 HA 0.03 0.19 0.65 -0.75 4.39 4.50 1aveA1 THR 55 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1aveA1 THR 55 HG23 0.03 0.08 0.05 -0.04 1.22 1.34 1aveA1 ILE 56 H 0.01 -0.01 0.08 -0.55 8.25 7.78 1aveA1 ILE 56 HA 0.01 0.01 0.38 -0.75 4.18 3.83 1aveA1 ILE 56 HB 0.01 -0.02 0.02 -0.04 1.89 1.85 1aveA1 ILE 56 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1aveA1 ILE 56 HG13 0.00 0.01 0.06 -0.04 1.21 1.24 1aveA1 ILE 56 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.60 1aveA1 ILE 56 HD13 0.01 -0.01 0.06 -0.04 0.88 0.89 1aveA1 ASN 57 H 0.01 0.09 0.15 -0.55 8.53 8.23 1aveA1 ASN 57 HA 0.01 -0.07 0.39 -0.75 4.76 4.34 1aveA1 ASN 57 HB2 0.01 -0.02 0.21 -0.04 2.88 3.03 1aveA1 ASN 57 HB3 0.01 0.04 0.12 -0.04 2.79 2.91 1aveA1 ASN 57 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1aveA1 ASN 57 HD22 0.01 -0.04 0.12 -0.04 7.74 7.79 1aveA1 LYS 58 H 0.01 -0.51 0.41 -0.55 8.42 7.78 1aveA1 LYS 58 HA 0.01 0.01 0.35 -0.75 4.32 3.94 1aveA1 LYS 58 HB2 0.00 0.07 -0.23 -0.04 1.87 1.68 1aveA1 LYS 58 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 1aveA1 LYS 58 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 1aveA1 LYS 58 HG3 0.00 0.04 0.13 -0.04 1.46 1.59 1aveA1 LYS 58 HD2 0.01 0.19 0.23 -0.04 1.69 2.08 1aveA1 LYS 58 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 1aveA1 LYS 58 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1aveA1 LYS 58 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1aveA1 ARG 59 H 0.01 -0.49 0.22 -0.55 8.46 7.65 1aveA1 ARG 59 HA 0.02 0.18 0.32 -0.75 4.34 4.11 1aveA1 ARG 59 HB2 0.02 -0.14 0.13 -0.04 1.90 1.86 1aveA1 ARG 59 HB3 0.02 0.13 0.02 -0.04 1.80 1.92 1aveA1 ARG 59 HG2 0.01 0.18 0.04 -0.04 1.67 1.87 1aveA1 ARG 59 HG3 0.01 -0.35 0.19 -0.04 1.67 1.48 1aveA1 ARG 59 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 1aveA1 ARG 59 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1aveA1 THR 60 H 0.02 -0.00 -0.04 -0.55 8.28 7.70 1aveA1 THR 60 HA 0.03 0.10 0.39 -0.75 4.39 4.15 1aveA1 THR 60 HB 0.03 -0.01 0.03 -0.04 4.32 4.33 1aveA1 THR 60 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1aveA1 GLN 61 H 0.00 0.19 -0.29 -0.55 8.47 7.83 1aveA1 GLN 61 HA -0.02 0.15 1.05 -0.75 4.36 4.78 1aveA1 GLN 61 HB2 -0.07 -0.11 0.23 -0.04 2.15 2.16 1aveA1 GLN 61 HB3 -0.16 0.39 0.29 -0.04 2.02 2.50 1aveA1 GLN 61 HG2 0.05 0.07 -0.34 -0.04 2.40 2.13 1aveA1 GLN 61 HG3 0.04 -0.10 -0.08 -0.04 2.39 2.21 1aveA1 GLN 61 HE21 0.21 -0.01 0.02 -0.04 6.97 7.14 1aveA1 GLN 61 HE22 0.11 -0.00 0.02 -0.04 7.69 7.77 1aveA1 PRO 62 HA -0.02 0.12 0.75 -0.51 4.44 4.77 1aveA1 PRO 62 HB2 0.06 0.02 0.11 -0.04 2.28 2.43 1aveA1 PRO 62 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 1aveA1 PRO 62 HG2 0.03 -0.08 0.09 -0.04 2.03 2.02 1aveA1 PRO 62 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 1aveA1 PRO 62 HD2 0.01 -0.02 0.30 -0.04 3.68 3.93 1aveA1 PRO 62 HD3 0.01 0.51 -0.33 -0.04 3.65 3.80 1aveA1 THR 63 H -0.02 0.07 0.26 -0.55 8.28 8.04 1aveA1 THR 63 HA -0.18 0.22 1.14 -0.75 4.39 4.82 1aveA1 THR 63 HB -0.17 0.03 0.27 -0.04 4.32 4.41 1aveA1 THR 63 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.08 1aveA1 PHE 64 H -0.45 0.52 0.46 -0.55 8.34 8.32 1aveA1 PHE 64 HA 0.05 0.08 0.73 -0.75 4.62 4.73 1aveA1 PHE 64 HB2 0.18 0.07 0.13 -0.04 3.15 3.49 1aveA1 PHE 64 HB3 0.02 0.13 -0.47 -0.04 3.06 2.70 1aveA1 PHE 64 HD2 0.02 0.06 -0.46 -0.04 7.28 6.86 1aveA1 PHE 64 HE2 -0.10 -0.02 -0.47 -0.04 7.38 6.75 1aveA1 PHE 64 HZ -0.14 -0.03 -0.37 -0.04 7.32 6.74 1aveA1 GLY 65 H 0.49 0.46 0.26 -0.55 8.43 9.09 1aveA1 GLY 65 HA2 0.17 0.00 0.59 -0.51 4.01 4.26 1aveA1 GLY 65 HA3 0.05 0.06 0.39 -0.51 4.01 4.00 1aveA1 PHE 66 H -0.32 0.31 0.22 -0.55 8.34 8.01 1aveA1 PHE 66 HA 0.02 0.32 1.10 -0.75 4.62 5.31 1aveA1 PHE 66 HB2 0.11 0.01 -0.08 -0.04 3.15 3.14 1aveA1 PHE 66 HB3 0.27 -0.05 -0.25 -0.04 3.06 2.99 1aveA1 PHE 66 HD2 0.12 0.02 -0.37 -0.04 7.28 7.02 1aveA1 PHE 66 HE2 -0.40 0.00 -0.29 -0.04 7.38 6.66 1aveA1 PHE 66 HZ -0.83 -0.01 -0.27 -0.04 7.32 6.17 1aveA1 THR 67 H 0.21 0.48 0.39 -0.55 8.28 8.82 1aveA1 THR 67 HA 0.05 0.21 1.04 -0.75 4.39 4.93 1aveA1 THR 67 HB 0.03 -0.08 0.04 -0.04 4.32 4.27 1aveA1 THR 67 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1aveA1 VAL 68 H -0.09 0.59 0.35 -0.55 8.24 8.53 1aveA1 VAL 68 HA -0.21 0.35 1.06 -0.75 4.13 4.58 1aveA1 VAL 68 HB -0.74 -0.08 0.09 -0.04 2.12 1.35 1aveA1 VAL 68 HG13 -1.25 0.00 -0.22 -0.04 0.97 -0.54 1aveA1 VAL 68 HG23 0.11 0.00 -0.30 -0.04 0.95 0.73 1aveA1 ASN 69 H -0.28 0.57 0.20 -0.55 8.53 8.48 1aveA1 ASN 69 HA -0.28 0.16 0.88 -0.75 4.76 4.76 1aveA1 ASN 69 HB2 -0.11 -0.03 0.08 -0.04 2.88 2.78 1aveA1 ASN 69 HB3 -0.11 -0.03 0.25 -0.04 2.79 2.86 1aveA1 ASN 69 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.93 1aveA1 ASN 69 HD22 -0.09 -0.03 0.04 -0.04 7.74 7.62 1aveA1 TRP 70 H -0.80 0.26 0.03 -0.55 7.97 6.91 1aveA1 TRP 70 HA -0.10 -0.06 0.39 -0.75 4.62 4.11 1aveA1 TRP 70 HB2 -0.37 0.15 0.06 -0.04 3.23 3.03 1aveA1 TRP 70 HB3 -0.99 -0.13 0.01 -0.04 3.23 2.08 1aveA1 TRP 70 HD1 -0.18 0.10 -0.55 -0.04 7.22 6.55 1aveA1 TRP 70 HE1 -0.14 -0.03 -0.23 -0.04 10.20 9.76 1aveA1 TRP 70 HE3 0.26 0.01 -0.00 -0.04 7.59 7.82 1aveA1 TRP 70 HZ2 -0.18 -0.01 -0.12 -0.04 7.44 7.09 1aveA1 TRP 70 HZ3 0.32 0.01 -0.05 -0.04 7.13 7.36 1aveA1 TRP 70 HH2 -0.44 -0.03 -0.13 -0.04 7.19 6.55 1aveA1 LYS 71 H 0.28 0.12 0.25 -0.55 8.42 8.52 1aveA1 LYS 71 HA 0.08 0.18 0.77 -0.75 4.32 4.60 1aveA1 LYS 71 HB2 0.25 0.03 0.11 -0.04 1.87 2.21 1aveA1 LYS 71 HB3 0.16 -0.02 0.09 -0.04 1.79 1.98 1aveA1 LYS 71 HG2 0.09 0.01 0.21 -0.04 1.46 1.72 1aveA1 LYS 71 HG3 0.08 -0.04 0.13 -0.04 1.46 1.59 1aveA1 LYS 71 HD2 0.05 -0.03 0.15 -0.04 1.69 1.82 1aveA1 LYS 71 HD3 0.04 0.15 -0.03 -0.04 1.68 1.79 1aveA1 LYS 71 HE2 0.02 -0.03 0.10 -0.04 2.99 3.03 1aveA1 LYS 71 HE3 0.02 -0.05 0.07 -0.04 2.99 2.99 1aveA1 PHE 72 H -0.03 -0.06 -0.17 -0.55 8.34 7.53 1aveA1 PHE 72 HA 0.07 0.27 0.90 -0.75 4.62 5.11 1aveA1 PHE 72 HB2 0.04 0.12 0.02 -0.04 3.15 3.29 1aveA1 PHE 72 HB3 0.08 0.01 -0.07 -0.04 3.06 3.05 1aveA1 PHE 72 HD2 0.11 0.06 -0.01 -0.04 7.28 7.40 1aveA1 PHE 72 HE2 0.15 -0.01 0.02 -0.04 7.38 7.50 1aveA1 PHE 72 HZ -0.62 0.01 0.00 -0.04 7.32 6.67 1aveA1 SER 73 H -0.09 0.46 -0.18 -0.55 8.46 8.11 1aveA1 SER 73 HA -0.06 0.13 0.42 -0.75 4.49 4.23 1aveA1 SER 73 HB2 -0.21 0.07 0.13 -0.04 3.95 3.90 1aveA1 SER 73 HB3 -0.77 -0.06 -0.34 -0.04 3.93 2.73 1aveA1 GLU 74 H -0.05 0.12 0.13 -0.55 8.60 8.26 1aveA1 GLU 74 HA -0.00 0.28 0.76 -0.75 4.29 4.57 1aveA1 GLU 74 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 1aveA1 GLU 74 HB3 -0.01 0.00 0.17 -0.04 1.99 2.12 1aveA1 GLU 74 HG2 -0.00 0.05 0.02 -0.04 2.34 2.36 1aveA1 GLU 74 HG3 -0.00 -0.01 -0.10 -0.04 2.34 2.19 1aveA1 SER 75 H -0.01 -0.07 -0.29 -0.55 8.46 7.55 1aveA1 SER 75 HA 0.04 0.27 0.97 -0.75 4.49 5.01 1aveA1 SER 75 HB2 0.03 -0.11 -0.05 -0.04 3.95 3.78 1aveA1 SER 75 HB3 0.05 0.39 0.19 -0.04 3.93 4.52 1aveA1 THR 76 H 0.10 0.52 0.38 -0.55 8.28 8.74 1aveA1 THR 76 HA 0.02 0.22 1.04 -0.75 4.39 4.92 1aveA1 THR 76 HB 0.02 -0.05 0.06 -0.04 4.32 4.31 1aveA1 THR 76 HG23 -0.07 0.07 0.10 -0.04 1.22 1.27 1aveA1 THR 77 H -0.06 0.44 0.38 -0.55 8.28 8.50 1aveA1 THR 77 HA 0.07 0.40 1.34 -0.75 4.39 5.45 1aveA1 THR 77 HB 0.19 -0.06 0.01 -0.04 4.32 4.41 1aveA1 THR 77 HG23 -0.31 0.00 -0.26 -0.04 1.22 0.62 1aveA1 VAL 78 H -0.04 0.57 0.40 -0.55 8.24 8.63 1aveA1 VAL 78 HA -0.02 0.22 1.24 -0.75 4.13 4.82 1aveA1 VAL 78 HB -0.04 0.14 0.16 -0.04 2.12 2.34 1aveA1 VAL 78 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1aveA1 VAL 78 HG23 -0.03 -0.00 0.00 -0.04 0.95 0.88 1aveA1 PHE 79 H -0.10 0.67 0.37 -0.55 8.34 8.72 1aveA1 PHE 79 HA 0.02 0.30 0.98 -0.75 4.62 5.16 1aveA1 PHE 79 HB2 -1.54 -0.07 -0.01 -0.04 3.15 1.49 1aveA1 PHE 79 HB3 -0.40 0.01 -0.12 -0.04 3.06 2.51 1aveA1 PHE 79 HD2 0.13 0.02 -0.30 -0.04 7.28 7.08 1aveA1 PHE 79 HE2 0.19 -0.01 -0.28 -0.04 7.38 7.24 1aveA1 PHE 79 HZ -0.02 -0.02 -0.22 -0.04 7.32 7.01 1aveA1 THR 80 H 0.02 0.54 0.41 -0.55 8.28 8.70 1aveA1 THR 80 HA -0.19 0.14 0.90 -0.75 4.39 4.48 1aveA1 THR 80 HB -0.09 0.01 0.08 -0.04 4.32 4.28 1aveA1 THR 80 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.04 1aveA1 GLY 81 H -0.83 0.59 0.42 -0.55 8.43 8.07 1aveA1 GLY 81 HA2 -0.25 0.01 0.50 -0.51 4.01 3.76 1aveA1 GLY 81 HA3 -0.37 0.20 0.72 -0.51 4.01 4.05 1aveA1 GLN 82 H -0.15 0.55 0.39 -0.55 8.47 8.71 1aveA1 GLN 82 HA -0.28 0.27 1.19 -0.75 4.36 4.79 1aveA1 GLN 82 HB2 -0.31 -0.10 0.00 -0.04 2.15 1.70 1aveA1 GLN 82 HB3 -1.26 -0.01 -0.22 -0.04 2.02 0.49 1aveA1 GLN 82 HG2 -0.34 0.24 -0.32 -0.04 2.40 1.94 1aveA1 GLN 82 HG3 -0.22 -0.09 -0.12 -0.04 2.39 1.92 1aveA1 GLN 82 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.79 1aveA1 GLN 82 HE22 -0.17 0.36 -0.02 -0.04 7.69 7.82 1aveA1 CYS 83 H -0.06 0.78 0.24 -0.55 8.50 8.91 1aveA1 CYS 83 HA 0.00 0.12 0.85 -0.75 4.58 4.80 1aveA1 CYS 83 HB2 -0.00 -0.05 -0.00 -0.04 2.97 2.87 1aveA1 CYS 83 HB3 -0.01 0.10 0.20 -0.04 2.97 3.23 1aveA1 PHE 84 H 0.17 0.75 0.39 -0.55 8.34 9.09 1aveA1 PHE 84 HA 0.06 0.24 0.96 -0.75 4.62 5.13 1aveA1 PHE 84 HB2 0.07 -0.02 0.05 -0.04 3.15 3.21 1aveA1 PHE 84 HB3 0.06 -0.06 -0.04 -0.04 3.06 2.98 1aveA1 PHE 84 HD2 0.05 0.03 -0.04 -0.04 7.28 7.28 1aveA1 PHE 84 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1aveA1 PHE 84 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1aveA1 ILE 85 H 0.25 0.25 -0.04 -0.55 8.25 8.17 1aveA1 ILE 85 HA 0.14 0.50 0.85 -0.75 4.18 4.92 1aveA1 ILE 85 HB 0.10 0.02 0.06 -0.04 1.89 2.03 1aveA1 ILE 85 HG12 0.08 0.01 -0.21 -0.04 1.49 1.33 1aveA1 ILE 85 HG13 0.12 0.13 -0.37 -0.04 1.21 1.05 1aveA1 ILE 85 HG23 0.07 -0.05 -0.18 -0.04 0.93 0.73 1aveA1 ILE 85 HD13 0.07 0.00 -0.13 -0.04 0.88 0.79 1aveA1 ASP 86 H 0.11 0.36 0.07 -0.55 8.40 8.40 1aveA1 ASP 86 HA 0.05 0.09 0.37 -0.75 4.63 4.38 1aveA1 ASP 86 HB2 0.03 0.04 0.03 -0.04 2.71 2.77 1aveA1 ASP 86 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 1aveA1 ARG 87 H 0.05 -0.19 -0.16 -0.55 8.46 7.61 1aveA1 ARG 87 HA 0.04 0.21 0.43 -0.75 4.34 4.26 1aveA1 ARG 87 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 1aveA1 ARG 87 HB3 0.02 -0.08 -0.25 -0.04 1.80 1.46 1aveA1 ARG 87 HG2 0.02 -0.14 -0.14 -0.04 1.67 1.37 1aveA1 ARG 87 HG3 0.02 0.05 -0.51 -0.04 1.67 1.19 1aveA1 ARG 87 HD2 0.02 0.04 -0.03 -0.04 3.22 3.20 1aveA1 ARG 87 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.12 1aveA1 ASN 88 H 0.03 0.16 0.10 -0.55 8.53 8.27 1aveA1 ASN 88 HA 0.02 0.12 0.38 -0.75 4.76 4.53 1aveA1 ASN 88 HB2 0.04 -0.16 0.16 -0.04 2.88 2.87 1aveA1 ASN 88 HB3 0.03 0.10 -0.10 -0.04 2.79 2.78 1aveA1 ASN 88 HD21 0.02 0.06 0.03 -0.04 7.03 7.09 1aveA1 ASN 88 HD22 0.02 -0.10 0.09 -0.04 7.74 7.71 1aveA1 GLY 89 H 0.05 -0.29 -0.44 -0.55 8.43 7.20 1aveA1 GLY 89 HA2 0.05 0.07 0.17 -0.51 4.01 3.78 1aveA1 GLY 89 HA3 0.03 0.23 0.78 -0.51 4.01 4.55 1aveA1 LYS 90 H 0.05 -0.40 0.02 -0.55 8.42 7.54 1aveA1 LYS 90 HA 0.06 0.17 0.64 -0.75 4.32 4.43 1aveA1 LYS 90 HB2 0.06 -0.22 0.15 -0.04 1.87 1.82 1aveA1 LYS 90 HB3 0.08 0.14 0.00 -0.04 1.79 1.98 1aveA1 LYS 90 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 1aveA1 LYS 90 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.40 1aveA1 LYS 90 HD2 0.06 0.06 0.04 -0.04 1.69 1.81 1aveA1 LYS 90 HD3 0.03 0.05 0.03 -0.04 1.68 1.76 1aveA1 LYS 90 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1aveA1 LYS 90 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1aveA1 GLU 91 H 0.12 0.15 0.20 -0.55 8.60 8.52 1aveA1 GLU 91 HA 0.19 0.51 1.09 -0.75 4.29 5.33 1aveA1 GLU 91 HB2 0.55 -0.03 -0.08 -0.04 2.09 2.49 1aveA1 GLU 91 HB3 0.27 0.05 0.05 -0.04 1.99 2.33 1aveA1 GLU 91 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 1aveA1 GLU 91 HG3 0.05 -0.05 0.09 -0.04 2.34 2.39 1aveA1 VAL 92 H 0.24 0.59 0.33 -0.55 8.24 8.86 1aveA1 VAL 92 HA 0.29 0.31 0.84 -0.75 4.13 4.82 1aveA1 VAL 92 HB 0.25 -0.08 0.00 -0.04 2.12 2.24 1aveA1 VAL 92 HG13 0.19 0.03 -0.04 -0.04 0.97 1.11 1aveA1 VAL 92 HG23 0.16 0.00 -0.35 -0.04 0.95 0.72 1aveA1 LEU 93 H 0.19 0.66 0.35 -0.55 8.37 9.02 1aveA1 LEU 93 HA 0.09 0.28 0.99 -0.75 4.35 4.95 1aveA1 LEU 93 HB2 -0.02 -0.08 0.15 -0.04 1.64 1.65 1aveA1 LEU 93 HB3 0.08 -0.02 -0.21 -0.04 1.64 1.45 1aveA1 LEU 93 HG -0.50 0.01 -0.21 -0.04 1.64 0.90 1aveA1 LEU 93 HD13 -0.55 0.06 -0.29 -0.04 0.93 0.11 1aveA1 LEU 93 HD23 -1.79 0.00 -0.21 -0.04 0.89 -1.15 1aveA1 LYS 94 H 0.22 0.79 0.29 -0.55 8.42 9.16 1aveA1 LYS 94 HA 0.26 0.16 1.12 -0.75 4.32 5.10 1aveA1 LYS 94 HB2 0.44 0.04 0.27 -0.04 1.87 2.57 1aveA1 LYS 94 HB3 0.22 -0.01 0.11 -0.04 1.79 2.06 1aveA1 LYS 94 HG2 0.20 0.05 0.04 -0.04 1.46 1.71 1aveA1 LYS 94 HG3 0.33 0.00 -0.12 -0.04 1.46 1.62 1aveA1 LYS 94 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.67 1aveA1 LYS 94 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 1aveA1 LYS 94 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1aveA1 LYS 94 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1aveA1 THR 95 H 0.32 0.68 0.32 -0.55 8.28 9.06 1aveA1 THR 95 HA 0.10 0.23 1.07 -0.75 4.39 5.04 1aveA1 THR 95 HB 0.48 -0.00 -0.08 -0.04 4.32 4.68 1aveA1 THR 95 HG23 0.36 -0.02 -0.43 -0.04 1.22 1.08 1aveA1 MET 96 H 0.11 0.60 0.42 -0.55 8.47 9.05 1aveA1 MET 96 HA -0.12 0.14 0.94 -0.75 4.52 4.73 1aveA1 MET 96 HB2 -0.04 -0.06 -0.07 -0.04 2.15 1.94 1aveA1 MET 96 HB3 -0.06 0.04 0.19 -0.04 2.03 2.17 1aveA1 MET 96 HG2 -0.16 -0.02 0.01 -0.04 2.63 2.41 1aveA1 MET 96 HG3 -0.30 0.27 0.22 -0.04 2.56 2.70 1aveA1 MET 96 HE3 -0.18 -0.01 -0.06 -0.04 2.10 1.80 1aveA1 TRP 97 H -0.85 0.69 0.40 -0.55 7.97 7.66 1aveA1 TRP 97 HA -0.27 0.34 1.13 -0.75 4.62 5.06 1aveA1 TRP 97 HB2 -0.77 -0.01 -0.08 -0.04 3.23 2.33 1aveA1 TRP 97 HB3 -1.08 -0.06 -0.25 -0.04 3.23 1.80 1aveA1 TRP 97 HD1 0.22 -0.06 -0.49 -0.04 7.22 6.85 1aveA1 TRP 97 HE1 0.11 0.67 -0.12 -0.04 10.20 10.82 1aveA1 TRP 97 HE3 -0.16 0.03 -0.79 -0.04 7.59 6.63 1aveA1 TRP 97 HZ2 0.02 0.00 -0.10 -0.04 7.44 7.32 1aveA1 TRP 97 HZ3 -0.06 -0.03 -0.36 -0.04 7.13 6.65 1aveA1 TRP 97 HH2 -0.02 0.02 -0.18 -0.04 7.19 6.97 1aveA1 LEU 98 H 0.10 0.55 0.37 -0.55 8.37 8.84 1aveA1 LEU 98 HA 0.11 0.30 0.84 -0.75 4.35 4.84 1aveA1 LEU 98 HB2 0.01 -0.01 0.24 -0.04 1.64 1.83 1aveA1 LEU 98 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 1aveA1 LEU 98 HG -0.05 -0.04 -0.14 -0.04 1.64 1.37 1aveA1 LEU 98 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1aveA1 LEU 98 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1aveA1 LEU 99 H 0.29 0.61 0.28 -0.55 8.37 9.00 1aveA1 LEU 99 HA 0.09 0.23 1.15 -0.75 4.35 5.07 1aveA1 LEU 99 HB2 -0.04 -0.04 -0.08 -0.04 1.64 1.45 1aveA1 LEU 99 HB3 0.27 -0.02 0.14 -0.04 1.64 2.00 1aveA1 LEU 99 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1aveA1 LEU 99 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.76 1aveA1 LEU 99 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 1aveA1 ARG 100 H 0.06 0.78 0.43 -0.55 8.46 9.18 1aveA1 ARG 100 HA 0.01 0.35 1.09 -0.75 4.34 5.04 1aveA1 ARG 100 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 1aveA1 ARG 100 HB3 0.02 -0.01 0.20 -0.04 1.80 1.97 1aveA1 ARG 100 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.55 1aveA1 ARG 100 HG3 0.01 -0.08 -0.15 -0.04 1.67 1.41 1aveA1 ARG 100 HD2 -0.01 0.06 -0.09 -0.04 3.22 3.13 1aveA1 ARG 100 HD3 -0.02 0.11 0.15 -0.04 3.22 3.42 1aveA1 SER 101 H -0.03 0.58 0.35 -0.55 8.46 8.82 1aveA1 SER 101 HA -0.02 0.05 0.84 -0.75 4.49 4.60 1aveA1 SER 101 HB2 -0.06 0.02 -0.07 -0.04 3.95 3.80 1aveA1 SER 101 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 1aveA1 SER 102 H -0.03 0.06 0.09 -0.55 8.46 8.03 1aveA1 SER 102 HA -0.02 0.13 0.58 -0.75 4.49 4.43 1aveA1 SER 102 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 1aveA1 SER 102 HB3 -0.02 -0.03 -0.13 -0.04 3.93 3.71 1aveA1 VAL 103 H -0.02 0.23 0.21 -0.55 8.24 8.11 1aveA1 VAL 103 HA -0.03 0.16 0.78 -0.75 4.13 4.28 1aveA1 VAL 103 HB -0.04 -0.12 -0.01 -0.04 2.12 1.91 1aveA1 VAL 103 HG13 -0.10 0.04 -0.32 -0.04 0.97 0.56 1aveA1 VAL 103 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1aveA1 ASN 104 H -0.01 0.13 0.11 -0.55 8.53 8.22 1aveA1 ASN 104 HA -0.00 0.32 0.98 -0.75 4.76 5.30 1aveA1 ASN 104 HB2 0.00 -0.01 0.05 -0.04 2.88 2.87 1aveA1 ASN 104 HB3 0.00 0.02 0.11 -0.04 2.79 2.89 1aveA1 ASN 104 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 1aveA1 ASN 104 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1aveA1 ASP 105 H 0.01 0.16 -0.05 -0.55 8.40 7.97 1aveA1 ASP 105 HA 0.02 0.19 0.57 -0.75 4.63 4.65 1aveA1 ASP 105 HB2 0.02 0.14 -0.10 -0.04 2.71 2.74 1aveA1 ASP 105 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69 1aveA1 ILE 106 H 0.02 0.00 0.10 -0.55 8.25 7.82 1aveA1 ILE 106 HA 0.03 0.10 0.37 -0.75 4.18 3.91 1aveA1 ILE 106 HB 0.04 0.06 -0.08 -0.04 1.89 1.86 1aveA1 ILE 106 HG12 0.02 0.09 0.08 -0.04 1.49 1.63 1aveA1 ILE 106 HG13 0.02 0.00 0.24 -0.04 1.21 1.43 1aveA1 ILE 106 HG23 0.02 0.03 0.05 -0.04 0.93 0.99 1aveA1 ILE 106 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 1aveA1 GLY 107 H 0.05 0.01 -0.67 -0.55 8.43 7.27 1aveA1 GLY 107 HA2 0.10 0.07 0.27 -0.51 4.01 3.94 1aveA1 GLY 107 HA3 0.09 0.03 0.22 -0.51 4.01 3.84 1aveA1 ASP 108 H 0.07 0.56 -0.27 -0.55 8.40 8.22 1aveA1 ASP 108 HA 0.17 0.19 0.77 -0.75 4.63 5.00 1aveA1 ASP 108 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 1aveA1 ASP 108 HB3 -0.10 0.02 0.00 -0.04 2.70 2.59 1aveA1 ASP 109 H 0.06 0.52 -0.19 -0.55 8.40 8.23 1aveA1 ASP 109 HA -0.04 -0.01 0.25 -0.75 4.63 4.08 1aveA1 ASP 109 HB2 0.03 -0.05 0.20 -0.04 2.71 2.85 1aveA1 ASP 109 HB3 0.08 0.08 0.14 -0.04 2.70 2.96 1aveA1 TRP 110 H 0.25 0.11 -0.65 -0.55 7.97 7.13 1aveA1 TRP 110 HA -0.00 0.01 0.24 -0.75 4.62 4.12 1aveA1 TRP 110 HB2 -0.00 -0.01 0.09 -0.04 3.23 3.27 1aveA1 TRP 110 HB3 -0.00 -0.01 0.06 -0.04 3.23 3.24 1aveA1 TRP 110 HD1 0.00 0.22 0.10 -0.04 7.22 7.50 1aveA1 TRP 110 HE1 0.00 -0.04 0.06 -0.04 10.20 10.18 1aveA1 TRP 110 HE3 -0.00 -0.01 -0.14 -0.04 7.59 7.40 1aveA1 TRP 110 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.39 1aveA1 TRP 110 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.05 1aveA1 TRP 110 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1aveA1 LYS 111 H -1.01 0.51 -0.12 -0.55 8.42 7.25 1aveA1 LYS 111 HA -0.49 0.21 0.89 -0.75 4.32 4.17 1aveA1 LYS 111 HB2 -0.64 -0.01 0.20 -0.04 1.87 1.37 1aveA1 LYS 111 HB3 -2.13 -0.03 0.05 -0.04 1.79 -0.37 1aveA1 LYS 111 HG2 -0.96 0.25 0.05 -0.04 1.46 0.76 1aveA1 LYS 111 HG3 -0.48 -0.03 -0.13 -0.04 1.46 0.78 1aveA1 LYS 111 HD2 -0.46 -0.01 0.02 -0.04 1.69 1.20 1aveA1 LYS 111 HD3 -1.29 -0.01 0.03 -0.04 1.68 0.37 1aveA1 LYS 111 HE2 -0.22 -0.01 0.04 -0.04 2.99 2.75 1aveA1 LYS 111 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.74 1aveA1 ALA 112 H -0.20 0.64 -0.08 -0.55 8.40 8.21 1aveA1 ALA 112 HA -0.14 0.12 0.67 -0.75 4.34 4.23 1aveA1 ALA 112 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 1aveA1 THR 113 H -0.09 0.16 -0.31 -0.55 8.28 7.49 1aveA1 THR 113 HA -0.01 0.36 1.34 -0.75 4.39 5.33 1aveA1 THR 113 HB -0.02 -0.00 0.05 -0.04 4.32 4.31 1aveA1 THR 113 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 1aveA1 ARG 114 H 0.06 0.48 0.35 -0.55 8.46 8.79 1aveA1 ARG 114 HA 0.02 0.13 0.80 -0.75 4.34 4.54 1aveA1 ARG 114 HB2 0.12 0.08 0.17 -0.04 1.90 2.22 1aveA1 ARG 114 HB3 0.30 -0.00 -0.04 -0.04 1.80 2.01 1aveA1 ARG 114 HG2 0.11 -0.00 0.04 -0.04 1.67 1.78 1aveA1 ARG 114 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1aveA1 ARG 114 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 1aveA1 ARG 114 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.16 1aveA1 VAL 115 H -0.09 0.21 0.26 -0.55 8.24 8.07 1aveA1 VAL 115 HA -0.44 0.32 1.03 -0.75 4.13 4.28 1aveA1 VAL 115 HB -0.15 0.02 -0.12 -0.04 2.12 1.83 1aveA1 VAL 115 HG13 -0.14 -0.02 0.01 -0.04 0.97 0.78 1aveA1 VAL 115 HG23 -0.27 0.01 0.07 -0.04 0.95 0.72 1aveA1 GLY 116 H -1.02 0.46 0.40 -0.55 8.43 7.72 1aveA1 GLY 116 HA2 -0.50 0.01 0.35 -0.51 4.01 3.36 1aveA1 GLY 116 HA3 -0.96 0.12 0.69 -0.51 4.01 3.35 1aveA1 ILE 117 H -0.18 0.13 0.19 -0.55 8.25 7.84 1aveA1 ILE 117 HA -0.16 0.21 1.30 -0.75 4.18 4.78 1aveA1 ILE 117 HB 0.08 0.05 0.26 -0.04 1.89 2.24 1aveA1 ILE 117 HG12 0.12 -0.01 -0.34 -0.04 1.49 1.22 1aveA1 ILE 117 HG13 0.05 0.01 -0.02 -0.04 1.21 1.21 1aveA1 ILE 117 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.69 1aveA1 ILE 117 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.88 1aveA1 ASN 118 H 0.25 0.50 0.30 -0.55 8.53 9.04 1aveA1 ASN 118 HA 0.21 -0.07 0.54 -0.75 4.76 4.68 1aveA1 ASN 118 HB2 0.86 -0.00 -0.39 -0.04 2.88 3.30 1aveA1 ASN 118 HB3 0.17 0.01 -0.21 -0.04 2.79 2.72 1aveA1 ASN 118 HD21 0.23 -0.03 -0.05 -0.04 7.03 7.14 1aveA1 ASN 118 HD22 0.53 -0.03 -0.21 -0.04 7.74 7.99 1aveA1 ILE 119 H 0.01 0.04 0.25 -0.55 8.25 7.99 1aveA1 ILE 119 HA 0.24 0.37 1.15 -0.75 4.18 5.18 1aveA1 ILE 119 HB 0.07 -0.06 0.16 -0.04 1.89 2.02 1aveA1 ILE 119 HG12 0.14 0.13 -0.08 -0.04 1.49 1.64 1aveA1 ILE 119 HG13 0.10 -0.15 -0.13 -0.04 1.21 0.99 1aveA1 ILE 119 HG23 0.15 0.05 0.08 -0.04 0.93 1.18 1aveA1 ILE 119 HD13 0.07 0.01 0.00 -0.04 0.88 0.92 1aveA1 PHE 120 H 0.39 0.58 0.37 -0.55 8.34 9.12 1aveA1 PHE 120 HA 0.15 0.57 1.33 -0.75 4.62 5.91 1aveA1 PHE 120 HB2 -0.12 -0.10 0.04 -0.04 3.15 2.93 1aveA1 PHE 120 HB3 0.14 0.05 -0.03 -0.04 3.06 3.19 1aveA1 PHE 120 HD2 0.08 0.05 -0.36 -0.04 7.28 7.02 1aveA1 PHE 120 HE2 0.10 0.00 -0.35 -0.04 7.38 7.10 1aveA1 PHE 120 HZ -0.10 -0.02 -0.28 -0.04 7.32 6.88 1aveA1 THR 121 H 0.32 0.61 0.43 -0.55 8.28 9.09 1aveA1 THR 121 HA 0.47 0.24 0.86 -0.75 4.39 5.21 1aveA1 THR 121 HB 0.16 0.03 0.22 -0.04 4.32 4.68 1aveA1 THR 121 HG23 0.18 -0.01 -0.14 -0.04 1.22 1.22 1aveA1 ARG 122 H 0.06 0.16 0.20 -0.55 8.46 8.33 1aveA1 ARG 122 HA -0.08 0.13 1.38 -0.75 4.34 5.02 1aveA1 ARG 122 HB2 -0.34 0.08 -0.13 -0.04 1.90 1.47 1aveA1 ARG 122 HB3 -0.86 0.31 0.26 -0.04 1.80 1.47 1aveA1 ARG 122 HG2 -0.76 -0.04 0.05 -0.04 1.67 0.88 1aveA1 ARG 122 HG3 -0.24 -0.08 0.06 -0.04 1.67 1.37 1aveA1 ARG 122 HD2 -0.34 -0.04 0.03 -0.04 3.22 2.83 1aveA1 ARG 122 HD3 -0.38 0.01 0.00 -0.04 3.22 2.81 1aveA1 LEU 123 H -0.21 0.44 0.25 -0.55 8.37 8.30 1aveA1 LEU 123 HA -0.05 -0.05 0.39 -0.75 4.35 3.89 1aveA1 LEU 123 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 1aveA1 LEU 123 HB3 -0.07 0.15 -0.06 -0.04 1.64 1.62 1aveA1 LEU 123 HG -0.01 -0.07 -0.19 -0.04 1.64 1.33 1aveA1 LEU 123 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 1aveA1 LEU 123 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.76 1aveA1 ARG 124 H -0.05 0.04 0.17 -0.55 8.46 8.06 1aveA1 ARG 124 HA -0.06 0.06 0.32 -0.75 4.34 3.90 1aveA1 ARG 124 HB2 -0.03 -0.11 0.15 -0.04 1.90 1.87 1aveA1 ARG 124 HB3 -0.03 0.03 0.13 -0.04 1.80 1.89 1aveA1 ARG 124 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.67 1aveA1 ARG 124 HG3 -0.03 0.03 -0.10 -0.04 1.67 1.52 1aveA1 ARG 124 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 1aveA1 ARG 124 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1aveA1 THR 125 H -0.04 0.04 0.07 -0.55 8.28 7.81 1aveA1 THR 125 HA -0.04 0.03 0.22 -0.75 4.39 3.84 1aveA1 THR 125 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1aveA1 THR 125 HG23 -0.03 -0.02 -0.36 -0.04 1.22 0.77