============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 168.785 50.711 128.765 -99.200 -91.000 PHE 5 1.000 171.486 49.054 124.031 -99.200 -91.000 PHE 20 1.000 151.836 35.023 117.968 -99.200 -91.000 TYR 27 0.840 166.515 32.057 98.955 -99.200 -91.000 PHE 30 1.000 170.436 38.185 109.205 -99.200 -91.000 TYR 38 0.840 167.257 46.843 102.413 -99.200 -91.000 PHE 99 1.000 155.352 41.376 99.222 -99.200 -91.000 PHE 106 1.000 140.880 39.886 101.711 -99.200 -91.000 HIS 110 0.900 142.226 47.761 104.496 -99.200 -91.000 HIS 130 0.900 154.959 48.786 110.868 -99.200 -91.000 PHE 141 1.000 157.947 26.465 100.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d01H1 GLU 3 HA 0.15 -0.02 0.20 -0.75 4.29 3.87 3d01H1 GLU 3 HB2 0.08 0.01 0.03 -0.04 2.09 2.17 3d01H1 GLU 3 HB3 0.26 0.04 0.04 -0.04 1.99 2.29 3d01H1 GLU 3 HG2 0.02 -0.01 0.06 -0.04 2.34 2.36 3d01H1 GLU 3 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 3d01H1 ASN 4 H 0.10 0.26 0.13 -0.55 8.53 8.47 3d01H1 ASN 4 HA 0.12 0.13 0.44 -0.75 4.76 4.70 3d01H1 ASN 4 HB2 0.05 -0.03 0.11 -0.04 2.88 2.97 3d01H1 ASN 4 HB3 0.04 0.05 0.07 -0.04 2.79 2.91 3d01H1 ASN 4 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 3d01H1 ASN 4 HD22 0.04 -0.02 0.09 -0.04 7.74 7.81 3d01H1 LEU 5 H 0.10 0.13 0.00 -0.55 8.37 8.06 3d01H1 LEU 5 HA 0.07 0.13 0.56 -0.75 4.35 4.35 3d01H1 LEU 5 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 3d01H1 LEU 5 HB3 0.08 0.02 -0.00 -0.04 1.64 1.70 3d01H1 LEU 5 HG 0.04 0.02 -0.06 -0.04 1.64 1.60 3d01H1 LEU 5 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 3d01H1 LEU 5 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 3d01H1 TYR 6 H 0.25 0.05 -0.45 -0.55 8.29 7.59 3d01H1 TYR 6 HA -0.01 0.04 0.41 -0.75 4.56 4.25 3d01H1 TYR 6 HB2 0.02 -0.06 0.06 -0.04 3.06 3.04 3d01H1 TYR 6 HB3 0.10 0.25 0.12 -0.04 2.98 3.41 3d01H1 TYR 6 HD2 -0.34 0.01 -0.05 -0.04 7.15 6.72 3d01H1 TYR 6 HE2 -0.31 0.02 -0.03 -0.04 6.85 6.49 3d01H1 PHE 7 H 0.49 0.42 -0.07 -0.55 8.34 8.63 3d01H1 PHE 7 HA -0.08 0.08 0.40 -0.75 4.62 4.27 3d01H1 PHE 7 HB2 0.05 0.03 0.13 -0.04 3.15 3.32 3d01H1 PHE 7 HB3 0.02 -0.02 -0.02 -0.04 3.06 2.99 3d01H1 PHE 7 HD2 0.11 0.15 -0.04 -0.04 7.28 7.47 3d01H1 PHE 7 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 3d01H1 PHE 7 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.30 3d01H1 GLN 8 H 0.13 0.28 -0.30 -0.55 8.47 8.03 3d01H1 GLN 8 HA 0.04 0.03 0.48 -0.75 4.36 4.16 3d01H1 GLN 8 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 3d01H1 GLN 8 HB3 0.03 0.06 0.12 -0.04 2.02 2.20 3d01H1 GLN 8 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.21 3d01H1 GLN 8 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 3d01H1 GLN 8 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3d01H1 GLN 8 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 3d01H1 GLY 9 H -0.06 0.45 -0.28 -0.55 8.43 8.00 3d01H1 GLY 9 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 3d01H1 GLY 9 HA3 -0.12 0.03 0.28 -0.51 4.01 3.69 3d01H1 SER 11 HA -0.03 -0.13 0.37 -0.75 4.49 3.95 3d01H1 SER 11 HB2 -0.00 0.18 0.15 -0.04 3.95 4.24 3d01H1 SER 11 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 3d01H1 ASP 12 H -0.04 0.61 -0.71 -0.55 8.40 7.71 3d01H1 ASP 12 HA -0.02 -0.02 0.48 -0.75 4.63 4.32 3d01H1 ASP 12 HB2 -0.04 0.17 0.18 -0.04 2.71 2.98 3d01H1 ASP 12 HB3 -0.02 -0.11 0.00 -0.04 2.70 2.53 3d01H1 VAL 13 H -0.06 0.62 0.29 -0.55 8.24 8.54 3d01H1 VAL 13 HA -0.03 0.00 0.55 -0.75 4.13 3.90 3d01H1 VAL 13 HB -0.07 0.04 0.03 -0.04 2.12 2.07 3d01H1 VAL 13 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 3d01H1 VAL 13 HG23 -0.07 0.06 0.08 -0.04 0.95 0.99 3d01H1 ILE 14 H -0.04 0.15 -0.15 -0.55 8.25 7.66 3d01H1 ILE 14 HA -0.02 0.25 0.47 -0.75 4.18 4.13 3d01H1 ILE 14 HB -0.02 0.03 0.16 -0.04 1.89 2.02 3d01H1 ILE 14 HG12 -0.03 0.17 0.04 -0.04 1.49 1.64 3d01H1 ILE 14 HG13 -0.04 -0.09 0.02 -0.04 1.21 1.06 3d01H1 ILE 14 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3d01H1 ILE 14 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 3d01H1 GLU 15 H -0.01 0.65 -0.04 -0.55 8.60 8.65 3d01H1 GLU 15 HA 0.01 0.01 0.49 -0.75 4.29 4.05 3d01H1 GLU 15 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 3d01H1 GLU 15 HB3 0.01 -0.07 0.05 -0.04 1.99 1.93 3d01H1 GLU 15 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3d01H1 GLU 15 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 3d01H1 GLY 16 H -0.01 0.62 -0.13 -0.55 8.43 8.37 3d01H1 GLY 16 HA2 0.00 -0.03 0.60 -0.51 4.01 4.07 3d01H1 GLY 16 HA3 -0.00 0.07 0.37 -0.51 4.01 3.94 3d01H1 ARG 17 H -0.00 0.68 -0.08 -0.55 8.46 8.50 3d01H1 ARG 17 HA 0.01 -0.04 0.43 -0.75 4.34 3.98 3d01H1 ARG 17 HB2 0.00 0.23 0.25 -0.04 1.90 2.35 3d01H1 ARG 17 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 3d01H1 ARG 17 HG2 -0.00 -0.11 0.04 -0.04 1.67 1.56 3d01H1 ARG 17 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 3d01H1 ARG 17 HD2 -0.01 0.19 0.07 -0.04 3.22 3.44 3d01H1 ARG 17 HD3 -0.00 0.15 0.07 -0.04 3.22 3.39 3d01H1 LEU 18 H 0.02 0.42 -0.23 -0.55 8.37 8.04 3d01H1 LEU 18 HA 0.08 -0.01 0.40 -0.75 4.35 4.06 3d01H1 LEU 18 HB2 0.02 0.04 0.10 -0.04 1.64 1.77 3d01H1 LEU 18 HB3 0.04 0.15 0.18 -0.04 1.64 1.97 3d01H1 LEU 18 HG 0.14 0.12 -0.26 -0.04 1.64 1.60 3d01H1 LEU 18 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 3d01H1 LEU 18 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 3d01H1 LYS 19 H 0.04 0.55 0.01 -0.55 8.42 8.47 3d01H1 LYS 19 HA 0.04 0.11 0.52 -0.75 4.32 4.24 3d01H1 LYS 19 HB2 0.01 0.12 0.21 -0.04 1.87 2.17 3d01H1 LYS 19 HB3 0.01 -0.10 0.03 -0.04 1.79 1.67 3d01H1 LYS 19 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 3d01H1 LYS 19 HG3 0.02 0.21 0.17 -0.04 1.46 1.83 3d01H1 LYS 19 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 3d01H1 LYS 19 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 3d01H1 LYS 19 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 3d01H1 LYS 19 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 3d01H1 GLU 20 H 0.02 0.59 -0.17 -0.55 8.60 8.49 3d01H1 GLU 20 HA -0.00 -0.02 0.49 -0.75 4.29 4.00 3d01H1 GLU 20 HB2 0.02 0.24 0.14 -0.04 2.09 2.45 3d01H1 GLU 20 HB3 0.01 -0.09 0.04 -0.04 1.99 1.90 3d01H1 GLU 20 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.24 3d01H1 GLU 20 HG3 0.00 0.15 0.06 -0.04 2.34 2.51 3d01H1 LEU 21 H 0.07 0.40 -0.32 -0.55 8.37 7.97 3d01H1 LEU 21 HA 0.04 0.04 0.70 -0.75 4.35 4.39 3d01H1 LEU 21 HB2 0.25 0.15 0.14 -0.04 1.64 2.14 3d01H1 LEU 21 HB3 0.26 -0.11 0.12 -0.04 1.64 1.87 3d01H1 LEU 21 HG 0.07 0.17 0.00 -0.04 1.64 1.84 3d01H1 LEU 21 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.92 3d01H1 LEU 21 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3d01H1 GLY 22 H -0.02 0.39 -0.37 -0.55 8.43 7.89 3d01H1 GLY 22 HA2 -0.16 0.02 0.25 -0.51 4.01 3.61 3d01H1 GLY 22 HA3 -0.35 0.08 0.70 -0.51 4.01 3.93 3d01H1 PHE 23 H 0.09 0.44 0.07 -0.55 8.34 8.39 3d01H1 PHE 23 HA -0.00 0.13 0.95 -0.75 4.62 4.94 3d01H1 PHE 23 HB2 -0.00 0.01 -0.10 -0.04 3.15 3.01 3d01H1 PHE 23 HB3 -0.00 0.03 -0.11 -0.04 3.06 2.94 3d01H1 PHE 23 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 3d01H1 PHE 23 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.25 3d01H1 PHE 23 HZ -0.00 -0.07 -0.05 -0.04 7.32 7.16 3d01H1 THR 24 H 0.12 0.17 0.14 -0.55 8.28 8.16 3d01H1 THR 24 HA 0.06 0.17 0.82 -0.75 4.39 4.68 3d01H1 THR 24 HB 0.03 0.03 0.06 -0.04 4.32 4.40 3d01H1 THR 24 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 3d01H1 LEU 25 H 0.03 0.11 0.09 -0.55 8.37 8.05 3d01H1 LEU 25 HA 0.03 0.13 0.55 -0.75 4.35 4.29 3d01H1 LEU 25 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 3d01H1 LEU 25 HB3 0.01 0.16 0.05 -0.04 1.64 1.81 3d01H1 LEU 25 HG 0.01 -0.04 -0.00 -0.04 1.64 1.56 3d01H1 LEU 25 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 3d01H1 LEU 25 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3d01H1 PRO 26 HA 0.02 0.09 0.68 -0.51 4.44 4.71 3d01H1 PRO 26 HB2 0.01 -0.06 0.05 -0.04 2.28 2.25 3d01H1 PRO 26 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 3d01H1 PRO 26 HG2 0.01 0.04 -0.00 -0.04 2.03 2.04 3d01H1 PRO 26 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 3d01H1 PRO 26 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 3d01H1 PRO 26 HD3 0.02 0.22 0.19 -0.04 3.65 4.04 3d01H1 VAL 27 H 0.01 0.09 0.04 -0.55 8.24 7.84 3d01H1 VAL 27 HA 0.02 0.17 0.46 -0.75 4.13 4.03 3d01H1 VAL 27 HB 0.01 0.04 0.06 -0.04 2.12 2.19 3d01H1 VAL 27 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 3d01H1 VAL 27 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 3d01H1 ALA 33 HA -0.09 -0.08 0.19 -0.75 4.34 3.60 3d01H1 ALA 33 HB3 -0.37 0.01 0.11 -0.04 1.41 1.12 3d01H1 ASN 34 H -0.01 0.05 0.11 -0.55 8.53 8.13 3d01H1 ASN 34 HA -0.01 0.14 0.55 -0.75 4.76 4.69 3d01H1 ASN 34 HB2 0.09 -0.04 0.09 -0.04 2.88 2.98 3d01H1 ASN 34 HB3 0.05 -0.00 0.10 -0.04 2.79 2.89 3d01H1 ASN 34 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 3d01H1 ASN 34 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 3d01H1 TYR 35 H -0.06 0.04 -0.14 -0.55 8.29 7.58 3d01H1 TYR 35 HA -0.02 0.18 0.73 -0.75 4.56 4.69 3d01H1 TYR 35 HB2 -0.00 0.05 0.04 -0.04 3.06 3.11 3d01H1 TYR 35 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.93 3d01H1 TYR 35 HD2 0.01 -0.00 -0.13 -0.04 7.15 6.99 3d01H1 TYR 35 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 3d01H1 VAL 36 H 0.07 0.13 0.09 -0.55 8.24 7.97 3d01H1 VAL 36 HA -0.16 0.27 0.81 -0.75 4.13 4.30 3d01H1 VAL 36 HB -0.26 0.03 0.13 -0.04 2.12 1.98 3d01H1 VAL 36 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.70 3d01H1 VAL 36 HG23 -0.06 -0.03 -0.06 -0.04 0.95 0.77 3d01H1 PRO 37 HA 0.07 0.06 0.51 -0.51 4.44 4.58 3d01H1 PRO 37 HB2 0.19 0.04 -0.01 -0.04 2.28 2.47 3d01H1 PRO 37 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 3d01H1 PRO 37 HG2 -0.26 0.06 0.10 -0.04 2.03 1.89 3d01H1 PRO 37 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 3d01H1 PRO 37 HD2 -0.31 0.12 0.26 -0.04 3.68 3.70 3d01H1 PRO 37 HD3 -0.16 0.18 0.18 -0.04 3.65 3.81 3d01H1 PHE 38 H -0.37 0.24 -0.16 -0.55 8.34 7.50 3d01H1 PHE 38 HA 0.08 0.21 0.66 -0.75 4.62 4.82 3d01H1 PHE 38 HB2 0.06 0.05 0.02 -0.04 3.15 3.24 3d01H1 PHE 38 HB3 0.04 0.06 -0.03 -0.04 3.06 3.09 3d01H1 PHE 38 HD2 0.03 -0.01 -0.30 -0.04 7.28 6.95 3d01H1 PHE 38 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 3d01H1 PHE 38 HZ 0.01 0.03 -0.15 -0.04 7.32 7.16 3d01H1 THR 39 H 0.26 0.56 0.35 -0.55 8.28 8.90 3d01H1 THR 39 HA 0.15 0.17 0.59 -0.75 4.39 4.53 3d01H1 THR 39 HB 0.05 0.02 0.07 -0.04 4.32 4.42 3d01H1 THR 39 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 3d01H1 ILE 40 H 0.12 0.22 0.18 -0.55 8.25 8.22 3d01H1 ILE 40 HA 0.15 0.35 1.15 -0.75 4.18 5.08 3d01H1 ILE 40 HB 0.10 -0.06 0.09 -0.04 1.89 1.98 3d01H1 ILE 40 HG12 0.08 0.04 -0.13 -0.04 1.49 1.44 3d01H1 ILE 40 HG13 0.20 -0.12 -0.39 -0.04 1.21 0.87 3d01H1 ILE 40 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 3d01H1 ILE 40 HD13 0.04 0.02 -0.08 -0.04 0.88 0.82 3d01H1 SER 41 H 0.14 0.68 0.21 -0.55 8.46 8.94 3d01H1 SER 41 HA 0.04 0.13 0.77 -0.75 4.49 4.67 3d01H1 SER 41 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 3d01H1 SER 41 HB3 0.07 -0.02 0.12 -0.04 3.93 4.06 3d01H1 GLY 42 H 0.04 0.15 0.09 -0.55 8.43 8.15 3d01H1 GLY 42 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 3d01H1 GLY 42 HA3 0.04 0.00 0.59 -0.51 4.01 4.13 3d01H1 ASN 43 H 0.04 0.11 0.21 -0.55 8.53 8.34 3d01H1 ASN 43 HA 0.03 0.26 0.92 -0.75 4.76 5.21 3d01H1 ASN 43 HB2 0.02 0.29 0.38 -0.04 2.88 3.53 3d01H1 ASN 43 HB3 0.02 -0.04 0.11 -0.04 2.79 2.83 3d01H1 ASN 43 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 3d01H1 ASN 43 HD22 0.02 0.06 0.07 -0.04 7.74 7.85 3d01H1 LEU 44 H 0.07 0.49 -0.15 -0.55 8.37 8.24 3d01H1 LEU 44 HA 0.02 0.26 1.03 -0.75 4.35 4.90 3d01H1 LEU 44 HB2 0.17 0.07 0.17 -0.04 1.64 2.01 3d01H1 LEU 44 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.61 3d01H1 LEU 44 HG 0.05 -0.09 -0.11 -0.04 1.64 1.45 3d01H1 LEU 44 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3d01H1 LEU 44 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 3d01H1 LEU 45 H -0.01 0.72 0.34 -0.55 8.37 8.87 3d01H1 LEU 45 HA 0.13 0.24 0.92 -0.75 4.35 4.89 3d01H1 LEU 45 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.57 3d01H1 LEU 45 HB3 -0.03 0.03 0.21 -0.04 1.64 1.80 3d01H1 LEU 45 HG -0.01 -0.05 -0.33 -0.04 1.64 1.21 3d01H1 LEU 45 HD13 -0.07 0.05 -0.13 -0.04 0.93 0.74 3d01H1 LEU 45 HD23 -0.14 -0.00 -0.12 -0.04 0.89 0.58 3d01H1 TYR 46 H 0.33 0.71 0.34 -0.55 8.29 9.12 3d01H1 TYR 46 HA 0.05 0.19 0.99 -0.75 4.56 5.03 3d01H1 TYR 46 HB2 0.07 -0.04 0.17 -0.04 3.06 3.22 3d01H1 TYR 46 HB3 0.07 0.02 -0.04 -0.04 2.98 2.98 3d01H1 TYR 46 HD2 0.04 0.04 -0.15 -0.04 7.15 7.04 3d01H1 TYR 46 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.74 3d01H1 VAL 47 H 0.06 0.80 0.37 -0.55 8.24 8.92 3d01H1 VAL 47 HA 0.20 0.19 0.97 -0.75 4.13 4.74 3d01H1 VAL 47 HB 0.04 -0.13 0.18 -0.04 2.12 2.16 3d01H1 VAL 47 HG13 0.09 0.09 0.06 -0.04 0.97 1.17 3d01H1 VAL 47 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 3d01H1 SER 48 H 0.16 0.69 0.23 -0.55 8.46 8.99 3d01H1 SER 48 HA 0.13 -0.06 0.48 -0.75 4.49 4.29 3d01H1 SER 48 HB2 0.14 0.04 0.11 -0.04 3.95 4.19 3d01H1 SER 48 HB3 0.14 -0.04 0.05 -0.04 3.93 4.04 3d01H1 GLY 49 H 0.11 0.03 0.12 -0.55 8.43 8.14 3d01H1 GLY 49 HA2 0.14 0.07 0.22 -0.51 4.01 3.93 3d01H1 GLY 49 HA3 0.13 -0.06 0.22 -0.51 4.01 3.79 3d01H1 GLN 50 H 0.08 0.72 0.39 -0.55 8.47 9.12 3d01H1 GLN 50 HA 0.06 0.11 0.89 -0.75 4.36 4.67 3d01H1 GLN 50 HB2 0.02 0.03 0.20 -0.04 2.15 2.36 3d01H1 GLN 50 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3d01H1 GLN 50 HG2 0.05 0.23 0.02 -0.04 2.40 2.66 3d01H1 GLN 50 HG3 0.03 -0.07 -0.23 -0.04 2.39 2.07 3d01H1 GLN 50 HE21 0.09 -0.10 -0.08 -0.04 6.97 6.84 3d01H1 GLN 50 HE22 0.10 0.33 -0.23 -0.04 7.69 7.84 3d01H1 LEU 51 H 0.04 0.14 0.19 -0.55 8.37 8.20 3d01H1 LEU 51 HA 0.05 0.29 0.82 -0.75 4.35 4.76 3d01H1 LEU 51 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 3d01H1 LEU 51 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 3d01H1 LEU 51 HG 0.09 0.00 -0.10 -0.04 1.64 1.59 3d01H1 LEU 51 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.97 3d01H1 LEU 51 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 3d01H1 PRO 52 HA 0.00 0.18 0.31 -0.51 4.44 4.42 3d01H1 PRO 52 HB2 0.02 -0.05 0.24 -0.04 2.28 2.44 3d01H1 PRO 52 HB3 0.01 0.17 0.20 -0.04 2.02 2.36 3d01H1 PRO 52 HG2 0.02 -0.06 0.26 -0.04 2.03 2.22 3d01H1 PRO 52 HG3 0.03 -0.07 0.24 -0.04 2.03 2.19 3d01H1 PRO 52 HD2 0.04 0.05 0.28 -0.04 3.68 4.01 3d01H1 PRO 52 HD3 0.04 0.55 0.35 -0.04 3.65 4.54 3d01H1 GLU 54 HA 0.03 -0.09 0.30 -0.75 4.29 3.77 3d01H1 GLU 54 HB2 0.05 -0.01 -0.19 -0.04 2.09 1.90 3d01H1 GLU 54 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 3d01H1 GLU 54 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.24 3d01H1 GLU 54 HG3 0.08 -0.00 0.03 -0.04 2.34 2.41 3d01H1 SER 55 H 0.02 0.11 0.13 -0.55 8.46 8.17 3d01H1 SER 55 HA 0.01 -0.02 0.36 -0.75 4.49 4.09 3d01H1 SER 55 HB2 0.00 0.17 0.09 -0.04 3.95 4.17 3d01H1 SER 55 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 3d01H1 GLY 56 H -0.01 0.05 -0.19 -0.55 8.43 7.74 3d01H1 GLY 56 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.67 3d01H1 GLY 56 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 3d01H1 LYS 57 H -0.01 0.61 -0.49 -0.55 8.42 7.97 3d01H1 LYS 57 HA -0.05 0.08 0.86 -0.75 4.32 4.46 3d01H1 LYS 57 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.89 3d01H1 LYS 57 HB3 -0.01 -0.01 -0.11 -0.04 1.79 1.63 3d01H1 LYS 57 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.31 3d01H1 LYS 57 HG3 -0.02 0.03 -0.37 -0.04 1.46 1.06 3d01H1 LYS 57 HD2 -0.00 0.07 -0.04 -0.04 1.69 1.68 3d01H1 LYS 57 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 3d01H1 LYS 57 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 3d01H1 LYS 57 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3d01H1 ILE 58 H -0.04 0.09 0.04 -0.55 8.25 7.78 3d01H1 ILE 58 HA -0.02 0.10 0.45 -0.75 4.18 3.96 3d01H1 ILE 58 HB 0.01 -0.00 0.11 -0.04 1.89 1.97 3d01H1 ILE 58 HG12 -0.14 -0.03 -0.02 -0.04 1.49 1.25 3d01H1 ILE 58 HG13 -0.03 0.01 0.01 -0.04 1.21 1.15 3d01H1 ILE 58 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 3d01H1 ILE 58 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.69 3d01H1 ALA 59 H 0.01 0.69 0.38 -0.55 8.40 8.93 3d01H1 ALA 59 HA 0.01 0.05 0.21 -0.75 4.34 3.86 3d01H1 ALA 59 HB3 0.03 0.02 0.17 -0.04 1.41 1.58 3d01H1 VAL 60 H 0.02 0.18 -0.02 -0.55 8.24 7.87 3d01H1 VAL 60 HA 0.01 0.17 0.92 -0.75 4.13 4.47 3d01H1 VAL 60 HB 0.01 -0.10 0.15 -0.04 2.12 2.14 3d01H1 VAL 60 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 3d01H1 VAL 60 HG23 0.02 0.03 -0.18 -0.04 0.95 0.78 3d01H1 THR 61 H 0.01 0.23 0.14 -0.55 8.28 8.11 3d01H1 THR 61 HA 0.02 0.24 1.07 -0.75 4.39 4.96 3d01H1 THR 61 HB 0.03 0.00 0.07 -0.04 4.32 4.37 3d01H1 THR 61 HG23 0.04 0.01 -0.30 -0.04 1.22 0.93 3d01H1 GLY 62 H 0.01 0.62 0.17 -0.55 8.43 8.69 3d01H1 GLY 62 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 3d01H1 GLY 62 HA3 -0.01 0.10 0.66 -0.51 4.01 4.26 3d01H1 LEU 63 H -0.02 0.09 0.14 -0.55 8.37 8.03 3d01H1 LEU 63 HA -0.03 0.26 0.37 -0.75 4.35 4.20 3d01H1 LEU 63 HB2 -0.02 -0.14 0.05 -0.04 1.64 1.48 3d01H1 LEU 63 HB3 -0.02 0.04 -0.21 -0.04 1.64 1.41 3d01H1 LEU 63 HG -0.01 -0.08 -0.01 -0.04 1.64 1.51 3d01H1 LEU 63 HD13 0.00 0.02 -0.07 -0.04 0.93 0.83 3d01H1 LEU 63 HD23 0.00 0.05 -0.18 -0.04 0.89 0.73 3d01H1 VAL 64 H -0.12 0.82 0.30 -0.55 8.24 8.68 3d01H1 VAL 64 HA -0.27 0.14 0.71 -0.75 4.13 3.95 3d01H1 VAL 64 HB -0.70 0.01 0.12 -0.04 2.12 1.51 3d01H1 VAL 64 HG13 -0.93 -0.02 -0.17 -0.04 0.97 -0.18 3d01H1 VAL 64 HG23 -0.15 0.07 0.05 -0.04 0.95 0.88 3d01H1 GLY 65 H -0.29 0.56 0.27 -0.55 8.43 8.42 3d01H1 GLY 65 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.76 3d01H1 GLY 65 HA3 -0.03 0.07 0.68 -0.51 4.01 4.23 3d01H1 ARG 66 H -0.09 0.25 -0.20 -0.55 8.46 7.87 3d01H1 ARG 66 HA -0.01 0.19 0.78 -0.75 4.34 4.54 3d01H1 ARG 66 HB2 -0.01 0.01 -0.11 -0.04 1.90 1.75 3d01H1 ARG 66 HB3 -0.02 -0.08 0.08 -0.04 1.80 1.73 3d01H1 ARG 66 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.42 3d01H1 ARG 66 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 3d01H1 ARG 66 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 3d01H1 ARG 66 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3d01H1 ASP 67 H -0.05 0.53 0.31 -0.55 8.40 8.65 3d01H1 ASP 67 HA -0.02 0.15 0.63 -0.75 4.63 4.64 3d01H1 ASP 67 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.71 3d01H1 ASP 67 HB3 -0.02 0.12 0.10 -0.04 2.70 2.86 3d01H1 VAL 68 H -0.08 0.27 0.13 -0.55 8.24 8.02 3d01H1 VAL 68 HA -0.04 0.20 0.86 -0.75 4.13 4.39 3d01H1 VAL 68 HB -0.05 -0.06 -0.01 -0.04 2.12 1.95 3d01H1 VAL 68 HG13 -0.03 0.01 -0.29 -0.04 0.97 0.62 3d01H1 VAL 68 HG23 -0.10 -0.01 -0.34 -0.04 0.95 0.46 3d01H1 ASP 69 H -0.04 0.15 0.12 -0.55 8.40 8.08 3d01H1 ASP 69 HA -0.08 0.19 0.84 -0.75 4.63 4.83 3d01H1 ASP 69 HB2 -0.01 -0.06 0.20 -0.04 2.71 2.80 3d01H1 ASP 69 HB3 -0.02 0.14 0.05 -0.04 2.70 2.83 3d01H1 VAL 70 H 0.01 0.21 0.14 -0.55 8.24 8.05 3d01H1 VAL 70 HA -0.00 0.11 0.40 -0.75 4.13 3.89 3d01H1 VAL 70 HB 0.05 0.01 0.13 -0.04 2.12 2.27 3d01H1 VAL 70 HG13 0.05 0.03 -0.18 -0.04 0.97 0.82 3d01H1 VAL 70 HG23 0.25 0.02 0.04 -0.04 0.95 1.21 3d01H1 ALA 71 H 0.01 0.10 -0.08 -0.55 8.40 7.88 3d01H1 ALA 71 HA 0.02 0.13 0.31 -0.75 4.34 4.04 3d01H1 ALA 71 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3d01H1 SER 72 H -0.01 0.01 -0.28 -0.55 8.46 7.63 3d01H1 SER 72 HA 0.01 0.13 0.39 -0.75 4.49 4.26 3d01H1 SER 72 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.93 3d01H1 SER 72 HB3 -0.01 0.09 0.02 -0.04 3.93 3.99 3d01H1 ALA 73 H -0.03 0.38 -0.27 -0.55 8.40 7.94 3d01H1 ALA 73 HA -0.01 0.04 0.43 -0.75 4.34 4.04 3d01H1 ALA 73 HB3 -0.05 0.01 0.03 -0.04 1.41 1.35 3d01H1 GLN 74 H 0.01 0.61 -0.07 -0.55 8.47 8.47 3d01H1 GLN 74 HA 0.02 0.15 0.70 -0.75 4.36 4.47 3d01H1 GLN 74 HB2 0.02 0.11 0.19 -0.04 2.15 2.43 3d01H1 GLN 74 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 3d01H1 GLN 74 HG2 0.02 0.07 0.13 -0.04 2.40 2.57 3d01H1 GLN 74 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 3d01H1 GLN 74 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.81 3d01H1 GLN 74 HE22 -0.00 0.41 -0.02 -0.04 7.69 8.03 3d01H1 ARG 75 H 0.03 0.46 -0.11 -0.55 8.46 8.28 3d01H1 ARG 75 HA 0.09 0.05 0.54 -0.75 4.34 4.27 3d01H1 ARG 75 HB2 0.06 -0.01 0.13 -0.04 1.90 2.04 3d01H1 ARG 75 HB3 0.04 0.15 0.18 -0.04 1.80 2.13 3d01H1 ARG 75 HG2 0.06 0.00 -0.02 -0.04 1.67 1.68 3d01H1 ARG 75 HG3 0.10 -0.02 -0.22 -0.04 1.67 1.49 3d01H1 ARG 75 HD2 0.29 -0.04 0.07 -0.04 3.22 3.50 3d01H1 ARG 75 HD3 0.12 0.00 0.03 -0.04 3.22 3.32 3d01H1 ALA 76 H 0.02 0.41 -0.18 -0.55 8.40 8.11 3d01H1 ALA 76 HA 0.02 0.03 0.46 -0.75 4.34 4.10 3d01H1 ALA 76 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3d01H1 ALA 77 H 0.01 0.58 -0.14 -0.55 8.40 8.29 3d01H1 ALA 77 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 3d01H1 ALA 77 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 3d01H1 GLU 78 H -0.02 0.63 -0.19 -0.55 8.60 8.47 3d01H1 GLU 78 HA -0.16 0.01 0.29 -0.75 4.29 3.68 3d01H1 GLU 78 HB2 0.00 0.14 0.18 -0.04 2.09 2.37 3d01H1 GLU 78 HB3 -0.41 -0.01 -0.03 -0.04 1.99 1.49 3d01H1 GLU 78 HG2 -0.04 0.08 -0.00 -0.04 2.34 2.33 3d01H1 GLU 78 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 3d01H1 LEU 79 H -0.06 0.60 -0.15 -0.55 8.37 8.21 3d01H1 LEU 79 HA -0.17 0.01 0.45 -0.75 4.35 3.88 3d01H1 LEU 79 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 3d01H1 LEU 79 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 3d01H1 LEU 79 HG 0.12 0.12 0.03 -0.04 1.64 1.87 3d01H1 LEU 79 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 3d01H1 LEU 79 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 3d01H1 CYS 80 H -0.04 0.56 -0.16 -0.55 8.50 8.31 3d01H1 CYS 80 HA -0.02 0.15 0.28 -0.75 4.58 4.24 3d01H1 CYS 80 HB2 -0.03 0.07 0.05 -0.04 2.97 3.02 3d01H1 CYS 80 HB3 -0.01 -0.04 -0.05 -0.04 2.97 2.84 3d01H1 ALA 81 H -0.10 0.61 -0.18 -0.55 8.40 8.18 3d01H1 ALA 81 HA -0.09 -0.02 0.41 -0.75 4.34 3.89 3d01H1 ALA 81 HB3 -0.12 0.02 0.11 -0.04 1.41 1.37 3d01H1 VAL 82 H -0.19 0.56 -0.09 -0.55 8.24 7.97 3d01H1 VAL 82 HA -0.12 0.00 0.43 -0.75 4.13 3.69 3d01H1 VAL 82 HB -0.16 0.10 0.19 -0.04 2.12 2.21 3d01H1 VAL 82 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3d01H1 VAL 82 HG23 -0.54 0.05 -0.05 -0.04 0.95 0.38 3d01H1 ASN 83 H -0.06 0.61 -0.15 -0.55 8.53 8.39 3d01H1 ASN 83 HA -0.01 -0.03 0.49 -0.75 4.76 4.46 3d01H1 ASN 83 HB2 -0.01 0.18 0.25 -0.04 2.88 3.25 3d01H1 ASN 83 HB3 0.01 -0.08 0.08 -0.04 2.79 2.75 3d01H1 ASN 83 HD21 -0.00 -0.09 0.10 -0.04 7.03 6.99 3d01H1 ASN 83 HD22 -0.02 0.51 0.14 -0.04 7.74 8.33 3d01H1 ILE 84 H -0.03 0.57 -0.11 -0.55 8.25 8.13 3d01H1 ILE 84 HA 0.00 0.03 0.50 -0.75 4.18 3.96 3d01H1 ILE 84 HB -0.06 0.14 0.17 -0.04 1.89 2.10 3d01H1 ILE 84 HG12 -0.00 -0.01 -0.00 -0.04 1.49 1.44 3d01H1 ILE 84 HG13 -0.02 0.19 0.07 -0.04 1.21 1.42 3d01H1 ILE 84 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.65 3d01H1 ILE 84 HD13 -0.06 -0.04 -0.24 -0.04 0.88 0.51 3d01H1 LEU 85 H -0.05 0.60 -0.17 -0.55 8.37 8.20 3d01H1 LEU 85 HA -0.05 -0.04 0.32 -0.75 4.35 3.83 3d01H1 LEU 85 HB2 -0.05 0.15 0.16 -0.04 1.64 1.87 3d01H1 LEU 85 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.48 3d01H1 LEU 85 HG -0.06 0.19 0.04 -0.04 1.64 1.77 3d01H1 LEU 85 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3d01H1 LEU 85 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 3d01H1 ALA 86 H -0.02 0.61 -0.09 -0.55 8.40 8.35 3d01H1 ALA 86 HA -0.01 -0.03 0.51 -0.75 4.34 4.06 3d01H1 ALA 86 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3d01H1 GLN 87 H 0.01 0.52 -0.20 -0.55 8.47 8.26 3d01H1 GLN 87 HA 0.09 0.02 0.47 -0.75 4.36 4.18 3d01H1 GLN 87 HB2 0.05 0.11 0.14 -0.04 2.15 2.41 3d01H1 GLN 87 HB3 0.24 -0.08 -0.01 -0.04 2.02 2.13 3d01H1 GLN 87 HG2 0.06 0.33 0.13 -0.04 2.40 2.88 3d01H1 GLN 87 HG3 0.12 0.00 0.04 -0.04 2.39 2.52 3d01H1 GLN 87 HE21 0.06 -0.05 -0.02 -0.04 6.97 6.92 3d01H1 GLN 87 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 3d01H1 VAL 88 H -0.06 0.63 -0.08 -0.55 8.24 8.17 3d01H1 VAL 88 HA -0.23 -0.00 0.34 -0.75 4.13 3.48 3d01H1 VAL 88 HB -0.07 0.08 0.06 -0.04 2.12 2.15 3d01H1 VAL 88 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 3d01H1 VAL 88 HG23 -0.07 0.07 -0.08 -0.04 0.95 0.84 3d01H1 LYS 89 H -0.06 0.71 -0.21 -0.55 8.42 8.31 3d01H1 LYS 89 HA -0.05 -0.08 0.13 -0.75 4.32 3.57 3d01H1 LYS 89 HB2 -0.03 0.05 0.05 -0.04 1.87 1.90 3d01H1 LYS 89 HB3 -0.02 0.18 0.12 -0.04 1.79 2.03 3d01H1 LYS 89 HG2 -0.01 -0.05 -0.26 -0.04 1.46 1.10 3d01H1 LYS 89 HG3 -0.01 -0.08 -0.21 -0.04 1.46 1.11 3d01H1 LYS 89 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3d01H1 LYS 89 HD3 -0.00 0.06 -0.03 -0.04 1.68 1.66 3d01H1 LYS 89 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3d01H1 LYS 89 HE3 -0.00 0.19 0.03 -0.04 2.99 3.16 3d01H1 ALA 90 H -0.05 0.58 -0.21 -0.55 8.40 8.18 3d01H1 ALA 90 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 3d01H1 ALA 90 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 3d01H1 ALA 91 H -0.48 0.64 -0.18 -0.55 8.40 7.83 3d01H1 ALA 91 HA -0.37 -0.03 0.32 -0.75 4.34 3.51 3d01H1 ALA 91 HB3 -1.05 0.00 0.01 -0.04 1.41 0.33 3d01H1 LEU 92 H -0.14 0.48 -0.49 -0.55 8.37 7.67 3d01H1 LEU 92 HA -0.06 0.14 0.66 -0.75 4.35 4.34 3d01H1 LEU 92 HB2 -0.05 -0.05 -0.10 -0.04 1.64 1.40 3d01H1 LEU 92 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.67 3d01H1 LEU 92 HG -0.12 0.13 -0.15 -0.04 1.64 1.46 3d01H1 LEU 92 HD13 -0.03 -0.05 -0.26 -0.04 0.93 0.54 3d01H1 LEU 92 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 3d01H1 ASN 93 H -0.03 0.45 -0.46 -0.55 8.53 7.94 3d01H1 ASN 93 HA 0.00 0.07 0.32 -0.75 4.76 4.40 3d01H1 ASN 93 HB2 -0.01 0.06 -0.09 -0.04 2.88 2.80 3d01H1 ASN 93 HB3 0.00 -0.07 0.17 -0.04 2.79 2.86 3d01H1 ASN 93 HD21 0.03 -0.02 0.02 -0.04 7.03 7.01 3d01H1 ASN 93 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 3d01H1 GLY 94 H -0.02 0.59 -0.29 -0.55 8.43 8.17 3d01H1 GLY 94 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 3d01H1 GLY 94 HA3 0.00 0.15 0.73 -0.51 4.01 4.38 3d01H1 ASP 95 H -0.01 0.52 -0.23 -0.55 8.40 8.13 3d01H1 ASP 95 HA 0.02 0.19 1.07 -0.75 4.63 5.16 3d01H1 ASP 95 HB2 0.03 0.18 0.13 -0.04 2.71 3.00 3d01H1 ASP 95 HB3 0.11 -0.14 0.05 -0.04 2.70 2.68 3d01H1 LEU 96 H 0.00 0.28 0.08 -0.55 8.37 8.19 3d01H1 LEU 96 HA -0.01 0.08 0.37 -0.75 4.35 4.04 3d01H1 LEU 96 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 3d01H1 LEU 96 HB3 -0.01 0.04 0.06 -0.04 1.64 1.68 3d01H1 LEU 96 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 3d01H1 LEU 96 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 3d01H1 LEU 96 HD23 -0.03 0.05 -0.06 -0.04 0.89 0.81 3d01H1 SER 97 H 0.05 0.07 -0.43 -0.55 8.46 7.60 3d01H1 SER 97 HA 0.01 0.13 0.54 -0.75 4.49 4.41 3d01H1 SER 97 HB2 -0.11 -0.06 0.15 -0.04 3.95 3.88 3d01H1 SER 97 HB3 -0.04 0.18 0.19 -0.04 3.93 4.22 3d01H1 LYS 98 H 0.10 0.54 -0.30 -0.55 8.42 8.21 3d01H1 LYS 98 HA 0.22 0.11 0.64 -0.75 4.32 4.54 3d01H1 LYS 98 HB2 0.03 0.19 0.12 -0.04 1.87 2.16 3d01H1 LYS 98 HB3 0.02 -0.07 0.18 -0.04 1.79 1.88 3d01H1 LYS 98 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.26 3d01H1 LYS 98 HG3 0.21 -0.10 -0.12 -0.04 1.46 1.41 3d01H1 LYS 98 HD2 -0.02 0.15 0.09 -0.04 1.69 1.87 3d01H1 LYS 98 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.57 3d01H1 LYS 98 HE2 -0.42 -0.06 -0.02 -0.04 2.99 2.45 3d01H1 LYS 98 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 3d01H1 ILE 99 H 0.04 0.33 -0.45 -0.55 8.25 7.62 3d01H1 ILE 99 HA 0.01 0.06 0.76 -0.75 4.18 4.25 3d01H1 ILE 99 HB 0.01 0.15 0.05 -0.04 1.89 2.05 3d01H1 ILE 99 HG12 -0.03 -0.05 -0.08 -0.04 1.49 1.30 3d01H1 ILE 99 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 3d01H1 ILE 99 HG23 -0.00 -0.01 -0.41 -0.04 0.93 0.47 3d01H1 ILE 99 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3d01H1 ARG 100 H 0.02 0.57 0.28 -0.55 8.46 8.78 3d01H1 ARG 100 HA 0.04 0.12 0.68 -0.75 4.34 4.42 3d01H1 ARG 100 HB2 0.02 -0.00 -0.12 -0.04 1.90 1.75 3d01H1 ARG 100 HB3 0.03 -0.07 -0.06 -0.04 1.80 1.66 3d01H1 ARG 100 HG2 0.06 0.01 -0.16 -0.04 1.67 1.54 3d01H1 ARG 100 HG3 0.04 0.00 -0.28 -0.04 1.67 1.39 3d01H1 ARG 100 HD2 0.04 -0.08 -0.25 -0.04 3.22 2.89 3d01H1 ARG 100 HD3 0.02 0.13 -0.38 -0.04 3.22 2.95 3d01H1 ARG 101 H 0.00 0.40 0.21 -0.55 8.46 8.52 3d01H1 ARG 101 HA 0.01 0.34 0.69 -0.75 4.34 4.63 3d01H1 ARG 101 HB2 0.01 0.10 -0.13 -0.04 1.90 1.84 3d01H1 ARG 101 HB3 0.01 -0.18 -0.07 -0.04 1.80 1.52 3d01H1 ARG 101 HG2 0.01 -0.13 -0.10 -0.04 1.67 1.40 3d01H1 ARG 101 HG3 0.01 -0.10 -0.62 -0.04 1.67 0.91 3d01H1 ARG 101 HD2 0.01 0.12 0.02 -0.04 3.22 3.34 3d01H1 ARG 101 HD3 0.02 0.26 0.13 -0.04 3.22 3.58 3d01H1 VAL 102 H 0.02 0.79 0.19 -0.55 8.24 8.69 3d01H1 VAL 102 HA -0.03 -0.02 0.86 -0.75 4.13 4.19 3d01H1 VAL 102 HB 0.06 0.18 -0.01 -0.04 2.12 2.31 3d01H1 VAL 102 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.60 3d01H1 VAL 102 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 3d01H1 ILE 103 H -0.04 0.38 0.36 -0.55 8.25 8.40 3d01H1 ILE 103 HA 0.01 0.10 0.47 -0.75 4.18 4.00 3d01H1 ILE 103 HB -0.07 0.04 0.04 -0.04 1.89 1.86 3d01H1 ILE 103 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 3d01H1 ILE 103 HG13 -0.03 -0.04 -0.06 -0.04 1.21 1.03 3d01H1 ILE 103 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3d01H1 ILE 103 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3d01H1 LYS 104 H -0.05 0.41 0.19 -0.55 8.42 8.42 3d01H1 LYS 104 HA 0.02 0.35 0.78 -0.75 4.32 4.72 3d01H1 LYS 104 HB2 -0.02 0.05 -0.37 -0.04 1.87 1.48 3d01H1 LYS 104 HB3 -0.07 -0.09 -0.06 -0.04 1.79 1.53 3d01H1 LYS 104 HG2 -0.02 -0.05 -0.20 -0.04 1.46 1.15 3d01H1 LYS 104 HG3 -0.04 -0.04 -0.46 -0.04 1.46 0.89 3d01H1 LYS 104 HD2 0.01 0.17 -0.46 -0.04 1.69 1.37 3d01H1 LYS 104 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.42 3d01H1 LYS 104 HE2 -0.02 0.03 -0.25 -0.04 2.99 2.71 3d01H1 LYS 104 HE3 -0.00 -0.00 -0.39 -0.04 2.99 2.55 3d01H1 LEU 105 H 0.00 0.62 0.33 -0.55 8.37 8.77 3d01H1 LEU 105 HA -0.12 0.32 0.97 -0.75 4.35 4.77 3d01H1 LEU 105 HB2 -0.10 -0.06 0.12 -0.04 1.64 1.57 3d01H1 LEU 105 HB3 -0.15 0.00 -0.01 -0.04 1.64 1.44 3d01H1 LEU 105 HG -0.67 0.03 -0.14 -0.04 1.64 0.82 3d01H1 LEU 105 HD13 -0.41 -0.01 -0.11 -0.04 0.93 0.36 3d01H1 LEU 105 HD23 -0.21 0.05 -0.02 -0.04 0.89 0.67 3d01H1 ASN 106 H -0.14 0.45 0.12 -0.55 8.53 8.41 3d01H1 ASN 106 HA -0.22 0.10 1.02 -0.75 4.76 4.91 3d01H1 ASN 106 HB2 -0.23 -0.06 0.12 -0.04 2.88 2.67 3d01H1 ASN 106 HB3 -0.49 0.02 -0.03 -0.04 2.79 2.25 3d01H1 ASN 106 HD21 0.02 0.02 -0.19 -0.04 7.03 6.84 3d01H1 ASN 106 HD22 0.03 -0.00 -0.15 -0.04 7.74 7.57 3d01H1 GLY 107 H -0.27 0.71 0.27 -0.55 8.43 8.60 3d01H1 GLY 107 HA2 -0.25 0.19 0.92 -0.51 4.01 4.35 3d01H1 GLY 107 HA3 -0.14 -0.03 0.37 -0.51 4.01 3.69 3d01H1 PHE 108 H -0.07 0.84 0.42 -0.55 8.34 8.97 3d01H1 PHE 108 HA 0.04 0.10 0.70 -0.75 4.62 4.70 3d01H1 PHE 108 HB2 0.03 -0.00 0.24 -0.04 3.15 3.37 3d01H1 PHE 108 HB3 0.03 0.01 -0.02 -0.04 3.06 3.03 3d01H1 PHE 108 HD2 0.02 0.01 -0.17 -0.04 7.28 7.10 3d01H1 PHE 108 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 3d01H1 PHE 108 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.19 3d01H1 VAL 109 H 0.16 0.72 0.36 -0.55 8.24 8.93 3d01H1 VAL 109 HA 0.09 0.25 1.09 -0.75 4.13 4.81 3d01H1 VAL 109 HB 0.17 -0.05 0.07 -0.04 2.12 2.26 3d01H1 VAL 109 HG13 0.12 0.01 -0.15 -0.04 0.97 0.90 3d01H1 VAL 109 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.80 3d01H1 ALA 110 H 0.06 0.67 0.18 -0.55 8.40 8.76 3d01H1 ALA 110 HA 0.05 0.04 0.33 -0.75 4.34 4.01 3d01H1 ALA 110 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3d01H1 SER 111 H 0.06 0.30 0.19 -0.55 8.46 8.47 3d01H1 SER 111 HA 0.02 0.13 1.07 -0.75 4.49 4.96 3d01H1 SER 111 HB2 0.14 -0.04 0.02 -0.04 3.95 4.03 3d01H1 SER 111 HB3 0.30 0.14 0.01 -0.04 3.93 4.34 3d01H1 VAL 112 H 0.05 0.39 0.19 -0.55 8.24 8.32 3d01H1 VAL 112 HA 0.05 0.21 0.81 -0.75 4.13 4.44 3d01H1 VAL 112 HB 0.05 0.01 0.13 -0.04 2.12 2.26 3d01H1 VAL 112 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 3d01H1 VAL 112 HG23 0.09 0.01 0.01 -0.04 0.95 1.01 3d01H1 PRO 113 HA 0.06 0.17 0.38 -0.51 4.44 4.54 3d01H1 PRO 113 HB2 0.03 -0.00 0.00 -0.04 2.28 2.27 3d01H1 PRO 113 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 3d01H1 PRO 113 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 3d01H1 PRO 113 HG3 0.03 0.11 0.08 -0.04 2.03 2.22 3d01H1 PRO 113 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 3d01H1 PRO 113 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 3d01H1 GLU 114 H 0.07 0.04 -0.36 -0.55 8.60 7.80 3d01H1 GLU 114 HA 0.04 0.16 0.70 -0.75 4.29 4.43 3d01H1 GLU 114 HB2 0.07 -0.00 -0.02 -0.04 2.09 2.10 3d01H1 GLU 114 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 3d01H1 GLU 114 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 3d01H1 GLU 114 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 3d01H1 PHE 115 H 0.19 0.51 -0.29 -0.55 8.34 8.19 3d01H1 PHE 115 HA 0.02 0.03 0.63 -0.75 4.62 4.55 3d01H1 PHE 115 HB2 0.02 -0.01 0.05 -0.04 3.15 3.16 3d01H1 PHE 115 HB3 0.02 0.17 0.15 -0.04 3.06 3.36 3d01H1 PHE 115 HD2 0.02 0.10 -0.10 -0.04 7.28 7.26 3d01H1 PHE 115 HE2 0.00 0.03 -0.18 -0.04 7.38 7.19 3d01H1 PHE 115 HZ -0.03 0.09 -0.19 -0.04 7.32 7.15 3d01H1 VAL 116 H -0.60 0.11 0.13 -0.55 8.24 7.33 3d01H1 VAL 116 HA -0.25 0.21 0.80 -0.75 4.13 4.14 3d01H1 VAL 116 HB -0.09 -0.02 0.17 -0.04 2.12 2.14 3d01H1 VAL 116 HG13 -0.05 0.04 -0.32 -0.04 0.97 0.59 3d01H1 VAL 116 HG23 -0.09 0.01 0.01 -0.04 0.95 0.84 3d01H1 GLU 117 H -1.85 0.16 -0.09 -0.55 8.60 6.28 3d01H1 GLU 117 HA -0.18 0.24 0.86 -0.75 4.29 4.46 3d01H1 GLU 117 HB2 -0.33 0.00 0.08 -0.04 2.09 1.80 3d01H1 GLU 117 HB3 -0.21 -0.05 0.18 -0.04 1.99 1.87 3d01H1 GLU 117 HG2 -0.06 0.10 -0.04 -0.04 2.34 2.30 3d01H1 GLU 117 HG3 -0.21 -0.05 -0.30 -0.04 2.34 1.75 3d01H1 GLN 118 H -0.12 0.27 -0.29 -0.55 8.47 7.78 3d01H1 GLN 118 HA 0.23 0.08 0.25 -0.75 4.36 4.16 3d01H1 GLN 118 HB2 0.08 0.07 -0.20 -0.04 2.15 2.06 3d01H1 GLN 118 HB3 0.11 0.05 -0.19 -0.04 2.02 1.94 3d01H1 GLN 118 HG2 0.14 0.09 -0.55 -0.04 2.40 2.04 3d01H1 GLN 118 HG3 0.30 0.01 -0.17 -0.04 2.39 2.48 3d01H1 GLN 118 HE21 0.06 0.41 0.02 -0.04 6.97 7.43 3d01H1 GLN 118 HE22 0.23 0.01 -0.09 -0.04 7.69 7.80 3d01H1 HIS 119 H 0.31 0.14 -0.31 -0.55 8.41 8.01 3d01H1 HIS 119 HA 0.01 0.10 0.39 -0.75 4.63 4.37 3d01H1 HIS 119 HB2 -0.01 0.07 -0.00 -0.04 3.26 3.28 3d01H1 HIS 119 HB3 -0.02 0.06 0.05 -0.04 3.20 3.25 3d01H1 HIS 119 HD2 -0.02 0.04 -0.08 -0.04 6.97 6.87 3d01H1 HIS 119 HE1 -0.09 0.16 0.15 -0.04 7.75 7.93 3d01H1 LEU 120 H -0.76 0.11 -0.27 -0.55 8.37 6.91 3d01H1 LEU 120 HA -0.13 0.08 0.40 -0.75 4.35 3.94 3d01H1 LEU 120 HB2 -0.16 0.09 0.12 -0.04 1.64 1.65 3d01H1 LEU 120 HB3 -0.09 -0.01 0.01 -0.04 1.64 1.52 3d01H1 LEU 120 HG -0.85 -0.06 0.05 -0.04 1.64 0.74 3d01H1 LEU 120 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.82 3d01H1 LEU 120 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 3d01H1 VAL 121 H 0.02 0.33 -0.22 -0.55 8.24 7.82 3d01H1 VAL 121 HA 0.03 0.02 0.33 -0.75 4.13 3.77 3d01H1 VAL 121 HB 0.11 0.12 0.08 -0.04 2.12 2.39 3d01H1 VAL 121 HG13 0.04 0.00 -0.29 -0.04 0.97 0.68 3d01H1 VAL 121 HG23 0.18 0.01 -0.07 -0.04 0.95 1.03 3d01H1 ILE 122 H 0.03 0.51 -0.14 -0.55 8.25 8.10 3d01H1 ILE 122 HA 0.01 0.03 0.36 -0.75 4.18 3.82 3d01H1 ILE 122 HB 0.03 0.07 0.08 -0.04 1.89 2.02 3d01H1 ILE 122 HG12 0.03 0.14 0.00 -0.04 1.49 1.62 3d01H1 ILE 122 HG13 -0.02 0.02 0.06 -0.04 1.21 1.22 3d01H1 ILE 122 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 3d01H1 ILE 122 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 3d01H1 ASN 123 H 0.01 0.43 -0.35 -0.55 8.53 8.08 3d01H1 ASN 123 HA 0.03 -0.02 0.41 -0.75 4.76 4.42 3d01H1 ASN 123 HB2 -0.00 0.29 0.10 -0.04 2.88 3.23 3d01H1 ASN 123 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 3d01H1 ASN 123 HD21 0.05 -0.05 -0.11 -0.04 7.03 6.88 3d01H1 ASN 123 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 3d01H1 GLY 124 H 0.01 0.39 -0.38 -0.55 8.43 7.90 3d01H1 GLY 124 HA2 0.02 0.00 0.44 -0.51 4.01 3.96 3d01H1 GLY 124 HA3 0.01 0.14 0.35 -0.51 4.01 3.99 3d01H1 ALA 125 H -0.01 0.22 -0.18 -0.55 8.40 7.89 3d01H1 ALA 125 HA -0.06 0.06 0.32 -0.75 4.34 3.91 3d01H1 ALA 125 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3d01H1 SER 126 H 0.05 0.54 -0.00 -0.55 8.46 8.49 3d01H1 SER 126 HA 0.25 0.07 0.28 -0.75 4.49 4.34 3d01H1 SER 126 HB2 0.08 -0.03 0.09 -0.04 3.95 4.05 3d01H1 SER 126 HB3 0.10 0.01 -0.00 -0.04 3.93 4.00 3d01H1 ASN 127 H 0.04 0.69 -0.14 -0.55 8.53 8.57 3d01H1 ASN 127 HA 0.03 -0.01 0.38 -0.75 4.76 4.40 3d01H1 ASN 127 HB2 0.02 0.15 0.12 -0.04 2.88 3.13 3d01H1 ASN 127 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 3d01H1 ASN 127 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 3d01H1 ASN 127 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 3d01H1 LEU 128 H 0.00 0.43 -0.19 -0.55 8.37 8.06 3d01H1 LEU 128 HA 0.01 0.02 0.45 -0.75 4.35 4.08 3d01H1 LEU 128 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 3d01H1 LEU 128 HB3 -0.07 0.07 0.18 -0.04 1.64 1.78 3d01H1 LEU 128 HG -0.04 -0.03 0.01 -0.04 1.64 1.54 3d01H1 LEU 128 HD13 -0.40 0.00 -0.02 -0.04 0.93 0.47 3d01H1 LEU 128 HD23 -0.11 -0.01 -0.29 -0.04 0.89 0.43 3d01H1 ILE 129 H -0.00 0.67 -0.09 -0.55 8.25 8.27 3d01H1 ILE 129 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 3d01H1 ILE 129 HB 0.00 0.08 0.11 -0.04 1.89 2.05 3d01H1 ILE 129 HG12 -0.08 -0.03 -0.01 -0.04 1.49 1.33 3d01H1 ILE 129 HG13 -0.08 -0.03 0.01 -0.04 1.21 1.07 3d01H1 ILE 129 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 3d01H1 ILE 129 HD13 -0.18 -0.02 -0.08 -0.04 0.88 0.56 3d01H1 ALA 130 H 0.07 0.62 -0.11 -0.55 8.40 8.43 3d01H1 ALA 130 HA 0.04 0.05 0.33 -0.75 4.34 4.00 3d01H1 ALA 130 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.36 3d01H1 THR 131 H 0.02 0.58 -0.25 -0.55 8.28 8.08 3d01H1 THR 131 HA 0.01 -0.04 0.44 -0.75 4.39 4.04 3d01H1 THR 131 HB 0.02 0.14 0.20 -0.04 4.32 4.63 3d01H1 THR 131 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.06 3d01H1 VAL 132 H 0.01 0.54 -0.10 -0.55 8.24 8.14 3d01H1 VAL 132 HA 0.00 0.06 0.38 -0.75 4.13 3.82 3d01H1 VAL 132 HB -0.00 0.03 0.09 -0.04 2.12 2.19 3d01H1 VAL 132 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3d01H1 VAL 132 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 3d01H1 LEU 133 H 0.00 0.41 -0.17 -0.55 8.37 8.07 3d01H1 LEU 133 HA -0.01 0.13 0.72 -0.75 4.35 4.43 3d01H1 LEU 133 HB2 0.01 0.11 0.02 -0.04 1.64 1.73 3d01H1 LEU 133 HB3 -0.00 -0.06 -0.06 -0.04 1.64 1.47 3d01H1 LEU 133 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 3d01H1 LEU 133 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3d01H1 LEU 133 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 3d01H1 GLY 134 H 0.00 0.36 -0.19 -0.55 8.43 8.06 3d01H1 GLY 134 HA2 -0.00 0.09 0.34 -0.51 4.01 3.93 3d01H1 GLY 134 HA3 -0.00 -0.01 0.54 -0.51 4.01 4.02 3d01H1 GLU 135 H -0.00 0.09 0.18 -0.55 8.60 8.32 3d01H1 GLU 135 HA -0.00 -0.01 0.30 -0.75 4.29 3.82 3d01H1 GLU 135 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.14 3d01H1 GLU 135 HB3 -0.00 0.05 0.17 -0.04 1.99 2.16 3d01H1 GLU 135 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 3d01H1 GLU 135 HG3 -0.00 0.08 -0.23 -0.04 2.34 2.15 3d01H1 PRO 136 HA 0.01 0.05 0.48 -0.51 4.44 4.48 3d01H1 PRO 136 HB2 0.01 0.04 -0.18 -0.04 2.28 2.10 3d01H1 PRO 136 HB3 0.01 0.27 -0.06 -0.04 2.02 2.20 3d01H1 PRO 136 HG2 -0.00 0.09 0.05 -0.04 2.03 2.13 3d01H1 PRO 136 HG3 0.01 -0.03 0.08 -0.04 2.03 2.05 3d01H1 PRO 136 HD2 -0.00 0.40 -0.17 -0.04 3.68 3.86 3d01H1 PRO 136 HD3 -0.00 -0.09 0.13 -0.04 3.65 3.66 3d01H1 GLY 137 H 0.02 0.57 -0.56 -0.55 8.43 7.91 3d01H1 GLY 137 HA2 0.04 -0.05 0.40 -0.51 4.01 3.89 3d01H1 GLY 137 HA3 0.04 0.07 0.08 -0.51 4.01 3.70 3d01H1 ARG 138 H 0.02 0.52 -0.22 -0.55 8.46 8.22 3d01H1 ARG 138 HA -0.10 -0.03 0.48 -0.75 4.34 3.93 3d01H1 ARG 138 HB2 -0.03 0.11 0.14 -0.04 1.90 2.08 3d01H1 ARG 138 HB3 -0.09 -0.08 -0.01 -0.04 1.80 1.58 3d01H1 ARG 138 HG2 -0.06 -0.05 -0.03 -0.04 1.67 1.48 3d01H1 ARG 138 HG3 -0.02 0.07 -0.03 -0.04 1.67 1.66 3d01H1 ARG 138 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3d01H1 ARG 138 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 3d01H1 HIS 139 H -0.59 0.11 0.21 -0.55 8.41 7.60 3d01H1 HIS 139 HA -0.02 0.32 0.75 -0.75 4.63 4.93 3d01H1 HIS 139 HB2 -0.03 0.00 -0.29 -0.04 3.26 2.91 3d01H1 HIS 139 HB3 -0.03 0.10 -0.37 -0.04 3.20 2.86 3d01H1 HIS 139 HD2 -0.03 0.04 -0.26 -0.04 6.97 6.67 3d01H1 HIS 139 HE1 -0.02 0.03 0.10 -0.04 7.75 7.81 3d01H1 ALA 140 H 0.05 0.50 0.25 -0.55 8.40 8.65 3d01H1 ALA 140 HA -0.01 0.04 0.73 -0.75 4.34 4.35 3d01H1 ALA 140 HB3 0.01 0.01 0.20 -0.04 1.41 1.58 3d01H1 ARG 141 H 0.01 0.23 0.23 -0.55 8.46 8.38 3d01H1 ARG 141 HA 0.03 0.32 0.96 -0.75 4.34 4.90 3d01H1 ARG 141 HB2 0.13 0.08 -0.43 -0.04 1.90 1.65 3d01H1 ARG 141 HB3 0.03 -0.08 -0.10 -0.04 1.80 1.60 3d01H1 ARG 141 HG2 0.01 0.05 -0.12 -0.04 1.67 1.57 3d01H1 ARG 141 HG3 0.06 0.05 0.04 -0.04 1.67 1.78 3d01H1 ARG 141 HD2 0.09 -0.03 -0.12 -0.04 3.22 3.12 3d01H1 ARG 141 HD3 0.14 0.04 -0.12 -0.04 3.22 3.24 3d01H1 ALA 142 H -0.05 0.55 0.44 -0.55 8.40 8.79 3d01H1 ALA 142 HA -0.01 0.13 0.64 -0.75 4.34 4.34 3d01H1 ALA 142 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 3d01H1 ALA 143 H 0.00 0.25 0.08 -0.55 8.40 8.19 3d01H1 ALA 143 HA -0.03 0.31 0.87 -0.75 4.34 4.73 3d01H1 ALA 143 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.28 3d01H1 VAL 144 H 0.04 0.67 0.30 -0.55 8.24 8.70 3d01H1 VAL 144 HA 0.06 0.12 0.89 -0.75 4.13 4.45 3d01H1 VAL 144 HB 0.11 0.06 0.02 -0.04 2.12 2.27 3d01H1 VAL 144 HG13 0.06 -0.03 -0.26 -0.04 0.97 0.70 3d01H1 VAL 144 HG23 0.22 0.02 -0.10 -0.04 0.95 1.05 3d01H1 GLY 145 H 0.08 0.18 0.11 -0.55 8.43 8.26 3d01H1 GLY 145 HA2 0.13 0.41 0.68 -0.51 4.01 4.73 3d01H1 GLY 145 HA3 0.11 0.05 0.23 -0.51 4.01 3.89 3d01H1 ALA 147 HA 0.02 0.01 0.25 -0.75 4.34 3.86 3d01H1 ALA 147 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 3d01H1 SER 148 H -0.00 0.44 0.20 -0.55 8.46 8.56 3d01H1 SER 148 HA 0.01 0.01 0.44 -0.75 4.49 4.20 3d01H1 SER 148 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 3d01H1 SER 148 HB3 -0.01 0.13 0.00 -0.04 3.93 4.02 3d01H1 LEU 149 H 0.00 0.19 0.12 -0.55 8.37 8.14 3d01H1 LEU 149 HA -0.02 0.19 0.70 -0.75 4.35 4.46 3d01H1 LEU 149 HB2 0.04 0.23 -0.08 -0.04 1.64 1.80 3d01H1 LEU 149 HB3 0.04 0.05 -0.03 -0.04 1.64 1.65 3d01H1 LEU 149 HG 0.03 -0.10 -0.61 -0.04 1.64 0.92 3d01H1 LEU 149 HD13 0.09 0.04 -0.48 -0.04 0.93 0.54 3d01H1 LEU 149 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3d01H1 PRO 150 HA -0.16 -0.01 0.47 -0.51 4.44 4.22 3d01H1 PRO 150 HB2 0.22 0.05 0.04 -0.04 2.28 2.54 3d01H1 PRO 150 HB3 -0.07 0.05 0.08 -0.04 2.02 2.03 3d01H1 PRO 150 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 3d01H1 PRO 150 HG3 -0.06 0.04 0.06 -0.04 2.03 2.03 3d01H1 PRO 150 HD2 0.01 0.13 0.13 -0.04 3.68 3.92 3d01H1 PRO 150 HD3 -0.05 0.16 0.13 -0.04 3.65 3.86 3d01H1 PHE 151 H -0.36 0.14 0.21 -0.55 8.34 7.77 3d01H1 PHE 151 HA 0.01 0.03 0.35 -0.75 4.62 4.25 3d01H1 PHE 151 HB2 0.01 0.17 -0.12 -0.04 3.15 3.18 3d01H1 PHE 151 HB3 0.01 0.02 0.16 -0.04 3.06 3.21 3d01H1 PHE 151 HD2 0.02 0.03 -0.15 -0.04 7.28 7.13 3d01H1 PHE 151 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 3d01H1 PHE 151 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 3d01H1 ASN 152 H 0.02 0.32 -0.28 -0.55 8.53 8.05 3d01H1 ASN 152 HA 0.02 0.01 0.28 -0.75 4.76 4.32 3d01H1 ASN 152 HB2 0.03 -0.05 -0.17 -0.04 2.88 2.65 3d01H1 ASN 152 HB3 0.05 0.17 0.16 -0.04 2.79 3.13 3d01H1 ASN 152 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 3d01H1 ASN 152 HD22 0.02 0.07 -0.01 -0.04 7.74 7.78 3d01H1 ALA 153 H 0.11 0.44 -0.41 -0.55 8.40 7.99 3d01H1 ALA 153 HA 0.06 0.15 0.52 -0.75 4.34 4.31 3d01H1 ALA 153 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 3d01H1 SER 154 H 0.03 0.45 0.30 -0.55 8.46 8.69 3d01H1 SER 154 HA 0.01 0.20 0.68 -0.75 4.49 4.62 3d01H1 SER 154 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.86 3d01H1 SER 154 HB3 -0.02 -0.11 0.01 -0.04 3.93 3.76 3d01H1 VAL 155 H 0.04 0.22 0.00 -0.55 8.24 7.96 3d01H1 VAL 155 HA 0.08 0.30 0.97 -0.75 4.13 4.73 3d01H1 VAL 155 HB 0.03 -0.04 -0.19 -0.04 2.12 1.89 3d01H1 VAL 155 HG13 0.03 0.01 -0.16 -0.04 0.97 0.80 3d01H1 VAL 155 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 3d01H1 GLU 156 H 0.15 0.66 0.35 -0.55 8.60 9.21 3d01H1 GLU 156 HA 0.10 0.43 0.84 -0.75 4.29 4.91 3d01H1 GLU 156 HB2 0.12 -0.01 -0.16 -0.04 2.09 2.00 3d01H1 GLU 156 HB3 0.26 -0.07 0.04 -0.04 1.99 2.18 3d01H1 GLU 156 HG2 0.25 -0.05 -0.23 -0.04 2.34 2.28 3d01H1 GLU 156 HG3 0.12 0.08 -0.30 -0.04 2.34 2.21 3d01H1 ILE 157 H 0.08 0.59 0.33 -0.55 8.25 8.70 3d01H1 ILE 157 HA -0.08 0.35 1.20 -0.75 4.18 4.90 3d01H1 ILE 157 HB -0.03 0.01 0.02 -0.04 1.89 1.85 3d01H1 ILE 157 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 3d01H1 ILE 157 HG13 -0.00 -0.07 -0.36 -0.04 1.21 0.74 3d01H1 ILE 157 HG23 -0.11 0.04 -0.13 -0.04 0.93 0.68 3d01H1 ILE 157 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 3d01H1 ASP 158 H -0.05 0.36 0.33 -0.55 8.40 8.49 3d01H1 ASP 158 HA 0.06 0.34 0.74 -0.75 4.63 5.02 3d01H1 ASP 158 HB2 0.11 0.32 0.12 -0.04 2.71 3.22 3d01H1 ASP 158 HB3 0.19 -0.13 -0.02 -0.04 2.70 2.70 3d01H1 ALA 159 H 0.02 0.54 0.29 -0.55 8.40 8.71 3d01H1 ALA 159 HA -0.08 0.22 0.86 -0.75 4.34 4.59 3d01H1 ALA 159 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.25 3d01H1 ILE 160 H -0.12 0.62 0.39 -0.55 8.25 8.58 3d01H1 ILE 160 HA -0.32 0.33 1.02 -0.75 4.18 4.47 3d01H1 ILE 160 HB -0.19 -0.09 0.15 -0.04 1.89 1.72 3d01H1 ILE 160 HG12 -1.02 0.05 -0.02 -0.04 1.49 0.46 3d01H1 ILE 160 HG13 -0.24 -0.07 -0.29 -0.04 1.21 0.58 3d01H1 ILE 160 HG23 -0.40 -0.00 -0.11 -0.04 0.93 0.38 3d01H1 ILE 160 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 3d01H1 VAL 161 H -0.13 0.63 0.36 -0.55 8.24 8.55 3d01H1 VAL 161 HA -0.06 0.06 1.18 -0.75 4.13 4.56 3d01H1 VAL 161 HB -0.06 -0.02 0.08 -0.04 2.12 2.09 3d01H1 VAL 161 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.77 3d01H1 VAL 161 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.60 3d01H1 GLU 162 H -0.02 0.66 0.44 -0.55 8.60 9.13 3d01H1 GLU 162 HA -0.01 0.27 1.01 -0.75 4.29 4.81 3d01H1 GLU 162 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 3d01H1 GLU 162 HB3 0.00 -0.05 0.23 -0.04 1.99 2.12 3d01H1 GLU 162 HG2 0.01 0.07 -0.13 -0.04 2.34 2.25 3d01H1 GLU 162 HG3 0.01 0.02 0.11 -0.04 2.34 2.44 3d01H1 ILE 163 H 0.01 0.62 0.42 -0.55 8.25 8.75 3d01H1 ILE 163 HA 0.01 0.17 0.99 -0.75 4.18 4.60 3d01H1 ILE 163 HB -0.01 0.13 0.02 -0.04 1.89 1.99 3d01H1 ILE 163 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 3d01H1 ILE 163 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.94 3d01H1 ILE 163 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.58 3d01H1 ILE 163 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.67 3d01H1 ASP 164 H 0.03 0.64 0.20 -0.55 8.40 8.71 3d01H1 ASP 164 HA 0.02 0.11 0.57 -0.75 4.63 4.56 3d01H1 ASP 164 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 3d01H1 ASP 164 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68