============================================================================= 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. TYR 11 0.840 -0.868 12.511 -40.665 -99.200 -91.000 HIS 14 0.900 2.191 17.606 -43.949 -99.200 -91.000 TYR 21 0.840 -3.970 23.458 -61.773 -99.200 -91.000 TYR 34 0.840 -5.284 27.343 -51.872 -99.200 -91.000 HIS 36 0.900 -1.639 30.396 -61.867 -99.200 -91.000 TRP 41 1.040 -13.169 21.065 -55.970 -99.200 -91.000 TRP6 41 1.020 -12.227 19.804 -54.193 -99.200 -91.000 TYR 65 0.840 -10.103 8.443 -42.063 -99.200 -91.000 TRP 73 1.040 -14.857 15.698 -49.759 -99.200 -91.000 TRP6 73 1.020 -13.169 14.476 -50.885 -99.200 -91.000 TRP 78 1.040 -16.154 0.493 -52.075 -99.200 -91.000 TRP6 78 1.020 -17.195 2.124 -50.683 -99.200 -91.000 TYR 84 0.840 -7.168 1.363 -56.087 -99.200 -91.000 PHE 94 1.000 -8.921 16.184 -56.409 -99.200 -91.000 TYR 97 0.840 -4.964 8.339 -63.381 -99.200 -91.000 TRP 102 1.040 4.561 -4.116 -65.696 -99.200 -91.000 TRP6 102 1.020 6.575 -3.183 -66.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d04G1 ASP 1 HA 0.02 -0.10 0.29 -0.75 4.63 4.09 2d04G1 ASP 1 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2d04G1 ASP 1 HB3 0.03 0.09 0.08 -0.04 2.70 2.86 2d04G1 SER 2 H 0.03 0.02 0.22 -0.55 8.46 8.19 2d04G1 SER 2 HA 0.05 0.15 1.10 -0.75 4.49 5.03 2d04G1 SER 2 HB2 0.05 0.02 0.24 -0.04 3.95 4.23 2d04G1 SER 2 HB3 0.05 0.35 0.41 -0.04 3.93 4.70 2d04G1 VAL 3 H 0.04 0.07 0.03 -0.55 8.24 7.83 2d04G1 VAL 3 HA 0.06 0.34 1.12 -0.75 4.13 4.89 2d04G1 VAL 3 HB 0.04 -0.02 -0.01 -0.04 2.12 2.08 2d04G1 VAL 3 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.72 2d04G1 VAL 3 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 2d04G1 LEU 4 H 0.06 0.35 0.18 -0.55 8.37 8.42 2d04G1 LEU 4 HA 0.04 0.16 0.75 -0.75 4.35 4.55 2d04G1 LEU 4 HB2 0.02 0.09 -0.13 -0.04 1.64 1.58 2d04G1 LEU 4 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2d04G1 LEU 4 HG 0.04 0.10 -0.40 -0.04 1.64 1.34 2d04G1 LEU 4 HD13 0.01 0.01 -0.28 -0.04 0.93 0.63 2d04G1 LEU 4 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.61 2d04G1 LEU 5 H 0.05 0.16 0.10 -0.55 8.37 8.13 2d04G1 LEU 5 HA 0.09 0.40 1.23 -0.75 4.35 5.31 2d04G1 LEU 5 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 2d04G1 LEU 5 HB3 0.06 -0.01 0.14 -0.04 1.64 1.79 2d04G1 LEU 5 HG 0.05 -0.09 -0.16 -0.04 1.64 1.38 2d04G1 LEU 5 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2d04G1 LEU 5 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 2d04G1 SER 6 H 0.12 0.32 0.32 -0.55 8.46 8.67 2d04G1 SER 6 HA 0.11 0.12 0.22 -0.75 4.49 4.17 2d04G1 SER 6 HB2 0.11 -0.04 0.29 -0.04 3.95 4.27 2d04G1 SER 6 HB3 0.14 0.02 -0.06 -0.04 3.93 3.97 2d04G1 GLY 7 H 0.06 0.54 0.36 -0.55 8.43 8.85 2d04G1 GLY 7 HA2 0.04 -0.08 0.42 -0.51 4.01 3.89 2d04G1 GLY 7 HA3 0.04 0.10 0.66 -0.51 4.01 4.30 2d04G1 GLN 8 H 0.04 0.90 -0.14 -0.55 8.47 8.73 2d04G1 GLN 8 HA 0.02 0.22 1.05 -0.75 4.36 4.90 2d04G1 GLN 8 HB2 0.02 -0.06 -0.01 -0.04 2.15 2.07 2d04G1 GLN 8 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 2d04G1 GLN 8 HG2 0.04 0.03 -0.13 -0.04 2.40 2.29 2d04G1 GLN 8 HG3 0.04 0.25 -0.01 -0.04 2.39 2.63 2d04G1 GLN 8 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 2d04G1 GLN 8 HE22 0.03 0.03 -0.00 -0.04 7.69 7.72 2d04G1 THR 9 H -0.03 0.19 0.21 -0.55 8.28 8.10 2d04G1 THR 9 HA -0.09 0.25 1.14 -0.75 4.39 4.93 2d04G1 THR 9 HB -0.29 -0.02 -0.00 -0.04 4.32 3.96 2d04G1 THR 9 HG23 -0.61 -0.01 -0.39 -0.04 1.22 0.17 2d04G1 LEU 10 H -0.14 1.02 0.32 -0.55 8.37 9.02 2d04G1 LEU 10 HA -0.03 0.18 0.97 -0.75 4.35 4.71 2d04G1 LEU 10 HB2 -0.02 -0.00 -0.01 -0.04 1.64 1.57 2d04G1 LEU 10 HB3 -0.04 -0.14 0.20 -0.04 1.64 1.62 2d04G1 LEU 10 HG 0.13 0.07 -0.15 -0.04 1.64 1.65 2d04G1 LEU 10 HD13 0.06 0.03 -0.16 -0.04 0.93 0.82 2d04G1 LEU 10 HD23 0.02 -0.05 -0.25 -0.04 0.89 0.58 2d04G1 TYR 11 H -0.12 0.19 0.11 -0.55 8.29 7.92 2d04G1 TYR 11 HA -0.06 0.08 0.63 -0.75 4.56 4.46 2d04G1 TYR 11 HB2 -0.49 0.03 0.08 -0.04 3.06 2.65 2d04G1 TYR 11 HB3 -0.15 -0.01 0.10 -0.04 2.98 2.88 2d04G1 TYR 11 HD2 -0.13 0.05 0.00 -0.04 7.15 7.03 2d04G1 TYR 11 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 2d04G1 ALA 12 H 0.11 0.26 0.17 -0.55 8.40 8.39 2d04G1 ALA 12 HA 0.07 0.18 0.21 -0.75 4.34 4.05 2d04G1 ALA 12 HB3 0.06 -0.04 -0.01 -0.04 1.41 1.38 2d04G1 GLY 13 H 0.08 0.15 0.36 -0.55 8.43 8.47 2d04G1 GLY 13 HA2 0.07 -0.11 0.35 -0.51 4.01 3.81 2d04G1 GLY 13 HA3 0.11 0.00 0.36 -0.51 4.01 3.97 2d04G1 HIS 14 H 0.23 0.28 -0.55 -0.55 8.41 7.82 2d04G1 HIS 14 HA 0.03 0.12 0.87 -0.75 4.63 4.89 2d04G1 HIS 14 HB2 0.06 0.46 0.07 -0.04 3.26 3.81 2d04G1 HIS 14 HB3 0.04 -0.08 0.06 -0.04 3.20 3.18 2d04G1 HIS 14 HD2 0.08 -0.01 0.09 -0.04 6.97 7.09 2d04G1 HIS 14 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.65 2d04G1 SER 15 H 0.01 0.26 0.20 -0.55 8.46 8.38 2d04G1 SER 15 HA 0.04 0.06 0.60 -0.75 4.49 4.43 2d04G1 SER 15 HB2 0.04 0.08 -0.03 -0.04 3.95 4.00 2d04G1 SER 15 HB3 0.05 -0.09 -0.15 -0.04 3.93 3.69 2d04G1 LEU 16 H 0.03 0.51 0.34 -0.55 8.37 8.70 2d04G1 LEU 16 HA 0.03 0.49 1.01 -0.75 4.35 5.13 2d04G1 LEU 16 HB2 0.02 -0.16 0.06 -0.04 1.64 1.51 2d04G1 LEU 16 HB3 0.03 0.07 0.07 -0.04 1.64 1.78 2d04G1 LEU 16 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 2d04G1 LEU 16 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2d04G1 LEU 16 HD23 0.02 0.05 -0.42 -0.04 0.89 0.50 2d04G1 THR 17 H 0.04 0.74 0.31 -0.55 8.28 8.82 2d04G1 THR 17 HA 0.07 0.29 0.86 -0.75 4.39 4.87 2d04G1 THR 17 HB 0.03 0.03 -0.02 -0.04 4.32 4.32 2d04G1 THR 17 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 2d04G1 SER 18 H 0.11 0.52 -0.01 -0.55 8.46 8.52 2d04G1 SER 18 HA 0.07 0.00 0.48 -0.75 4.49 4.29 2d04G1 SER 18 HB2 0.08 0.16 -0.15 -0.04 3.95 3.99 2d04G1 SER 18 HB3 0.11 -0.01 -0.22 -0.04 3.93 3.77 2d04G1 GLY 19 H 0.07 0.13 0.11 -0.55 8.43 8.19 2d04G1 GLY 19 HA2 0.07 0.03 0.39 -0.51 4.01 3.99 2d04G1 GLY 19 HA3 0.13 0.06 0.53 -0.51 4.01 4.22 2d04G1 SER 20 H 0.00 0.20 0.28 -0.55 8.46 8.41 2d04G1 SER 20 HA -0.02 0.20 0.82 -0.75 4.49 4.73 2d04G1 SER 20 HB2 -0.07 -0.08 0.23 -0.04 3.95 3.98 2d04G1 SER 20 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 2d04G1 TYR 21 H 0.14 0.40 -0.10 -0.55 8.29 8.18 2d04G1 TYR 21 HA 0.03 0.43 1.17 -0.75 4.56 5.43 2d04G1 TYR 21 HB2 0.04 0.11 0.03 -0.04 3.06 3.20 2d04G1 TYR 21 HB3 0.06 -0.04 -0.03 -0.04 2.98 2.92 2d04G1 TYR 21 HD2 0.02 0.05 0.01 -0.04 7.15 7.20 2d04G1 TYR 21 HE2 -0.01 0.10 -0.03 -0.04 6.85 6.87 2d04G1 THR 22 H 0.24 0.45 0.37 -0.55 8.28 8.79 2d04G1 THR 22 HA 0.12 0.41 0.94 -0.75 4.39 5.10 2d04G1 THR 22 HB 0.14 -0.12 0.08 -0.04 4.32 4.37 2d04G1 THR 22 HG23 0.05 0.03 -0.22 -0.04 1.22 1.04 2d04G1 LEU 23 H 0.09 0.48 0.16 -0.55 8.37 8.55 2d04G1 LEU 23 HA 0.15 0.24 1.02 -0.75 4.35 5.01 2d04G1 LEU 23 HB2 0.02 0.00 -0.07 -0.04 1.64 1.55 2d04G1 LEU 23 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.61 2d04G1 LEU 23 HG -0.10 0.01 -0.42 -0.04 1.64 1.09 2d04G1 LEU 23 HD13 0.13 0.03 -0.41 -0.04 0.93 0.65 2d04G1 LEU 23 HD23 -0.73 -0.01 -0.19 -0.04 0.89 -0.08 2d04G1 THR 24 H 0.16 0.73 0.20 -0.55 8.28 8.82 2d04G1 THR 24 HA 0.05 0.34 1.11 -0.75 4.39 5.13 2d04G1 THR 24 HB 0.20 -0.04 0.01 -0.04 4.32 4.46 2d04G1 THR 24 HG23 0.06 -0.00 -0.44 -0.04 1.22 0.80 2d04G1 ILE 25 H 0.03 0.61 0.16 -0.55 8.25 8.50 2d04G1 ILE 25 HA -0.04 0.05 0.77 -0.75 4.18 4.20 2d04G1 ILE 25 HB -0.06 -0.03 -0.04 -0.04 1.89 1.72 2d04G1 ILE 25 HG12 -0.03 -0.09 -0.31 -0.04 1.49 1.02 2d04G1 ILE 25 HG13 0.00 0.03 -0.43 -0.04 1.21 0.78 2d04G1 ILE 25 HG23 0.02 0.12 -0.11 -0.04 0.93 0.92 2d04G1 ILE 25 HD13 -0.07 -0.03 -0.27 -0.04 0.88 0.47 2d04G1 GLN 26 H -0.00 0.47 0.02 -0.55 8.47 8.42 2d04G1 GLN 26 HA 0.04 0.06 0.84 -0.75 4.36 4.56 2d04G1 GLN 26 HB2 0.02 -0.13 0.03 -0.04 2.15 2.03 2d04G1 GLN 26 HB3 0.04 -0.12 0.19 -0.04 2.02 2.09 2d04G1 GLN 26 HG2 0.08 0.06 -0.14 -0.04 2.40 2.36 2d04G1 GLN 26 HG3 0.06 0.18 -0.12 -0.04 2.39 2.47 2d04G1 GLN 26 HE21 0.05 0.04 -0.02 -0.04 6.97 7.00 2d04G1 GLN 26 HE22 0.03 -0.19 0.01 -0.04 7.69 7.50 2d04G1 ASN 27 H 0.03 0.21 0.20 -0.55 8.53 8.43 2d04G1 ASN 27 HA 0.03 0.10 0.57 -0.75 4.76 4.71 2d04G1 ASN 27 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 2d04G1 ASN 27 HB3 0.02 0.04 0.09 -0.04 2.79 2.91 2d04G1 ASN 27 HD21 0.02 0.08 0.06 -0.04 7.03 7.15 2d04G1 ASN 27 HD22 0.02 -0.01 0.09 -0.04 7.74 7.80 2d04G1 ASN 28 H 0.01 0.11 0.06 -0.55 8.53 8.16 2d04G1 ASN 28 HA 0.01 0.20 0.45 -0.75 4.76 4.67 2d04G1 ASN 28 HB2 -0.00 0.06 0.21 -0.04 2.88 3.11 2d04G1 ASN 28 HB3 0.01 0.06 0.17 -0.04 2.79 2.99 2d04G1 ASN 28 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 2d04G1 ASN 28 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 2d04G1 CYS 29 H -0.00 0.10 -1.21 -0.55 8.50 6.84 2d04G1 CYS 29 HA -0.01 0.08 0.06 -0.75 4.58 3.95 2d04G1 CYS 29 HB2 0.00 0.20 -0.52 -0.04 2.97 2.61 2d04G1 CYS 29 HB3 -0.01 0.18 0.15 -0.04 2.97 3.25 2d04G1 ASN 30 H -0.04 -0.01 -0.45 -0.55 8.53 7.48 2d04G1 ASN 30 HA -0.14 -0.10 0.42 -0.75 4.76 4.18 2d04G1 ASN 30 HB2 -0.06 0.00 -0.01 -0.04 2.88 2.77 2d04G1 ASN 30 HB3 -0.08 0.07 -0.11 -0.04 2.79 2.64 2d04G1 ASN 30 HD21 -0.15 0.07 -0.00 -0.04 7.03 6.91 2d04G1 ASN 30 HD22 -0.09 0.07 -0.03 -0.04 7.74 7.65 2d04G1 LEU 31 H -0.30 0.06 0.18 -0.55 8.37 7.77 2d04G1 LEU 31 HA -0.12 0.23 0.74 -0.75 4.35 4.45 2d04G1 LEU 31 HB2 -0.49 0.03 0.05 -0.04 1.64 1.20 2d04G1 LEU 31 HB3 -0.31 -0.07 0.08 -0.04 1.64 1.29 2d04G1 LEU 31 HG -0.28 0.00 -0.14 -0.04 1.64 1.17 2d04G1 LEU 31 HD13 -0.55 0.00 -0.19 -0.04 0.93 0.15 2d04G1 LEU 31 HD23 -0.07 0.07 -0.37 -0.04 0.89 0.47 2d04G1 VAL 32 H 0.02 0.78 0.25 -0.55 8.24 8.75 2d04G1 VAL 32 HA -0.06 0.22 1.39 -0.75 4.13 4.93 2d04G1 VAL 32 HB 0.08 -0.01 0.04 -0.04 2.12 2.18 2d04G1 VAL 32 HG13 -0.54 0.07 -0.07 -0.04 0.97 0.39 2d04G1 VAL 32 HG23 -0.09 -0.01 -0.30 -0.04 0.95 0.51 2d04G1 LYS 33 H 0.25 0.56 0.29 -0.55 8.42 8.96 2d04G1 LYS 33 HA 0.22 0.27 0.97 -0.75 4.32 5.02 2d04G1 LYS 33 HB2 0.59 -0.05 0.05 -0.04 1.87 2.41 2d04G1 LYS 33 HB3 0.27 -0.08 -0.03 -0.04 1.79 1.91 2d04G1 LYS 33 HG2 0.22 0.01 -0.06 -0.04 1.46 1.59 2d04G1 LYS 33 HG3 0.21 -0.05 -0.08 -0.04 1.46 1.50 2d04G1 LYS 33 HD2 0.07 0.12 -0.05 -0.04 1.69 1.79 2d04G1 LYS 33 HD3 -0.00 -0.08 -0.06 -0.04 1.68 1.50 2d04G1 LYS 33 HE2 0.16 -0.13 -0.12 -0.04 2.99 2.86 2d04G1 LYS 33 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2d04G1 TYR 34 H 0.29 0.52 0.40 -0.55 8.29 8.96 2d04G1 TYR 34 HA 0.09 0.25 1.17 -0.75 4.56 5.31 2d04G1 TYR 34 HB2 0.06 0.03 0.13 -0.04 3.06 3.23 2d04G1 TYR 34 HB3 0.03 -0.11 -0.16 -0.04 2.98 2.70 2d04G1 TYR 34 HD2 0.04 0.05 -0.38 -0.04 7.15 6.83 2d04G1 TYR 34 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.68 2d04G1 GLN 35 H 0.08 0.73 0.32 -0.55 8.47 9.06 2d04G1 GLN 35 HA -0.27 0.41 1.14 -0.75 4.36 4.89 2d04G1 GLN 35 HB2 -0.12 -0.02 -0.04 -0.04 2.15 1.92 2d04G1 GLN 35 HB3 -0.21 -0.00 0.09 -0.04 2.02 1.86 2d04G1 GLN 35 HG2 -1.57 0.00 -0.12 -0.04 2.40 0.67 2d04G1 GLN 35 HG3 -1.13 0.05 -0.03 -0.04 2.39 1.24 2d04G1 GLN 35 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2d04G1 GLN 35 HE22 -0.39 -0.03 -0.02 -0.04 7.69 7.21 2d04G1 HIS 36 H -0.20 0.51 0.21 -0.55 8.41 8.38 2d04G1 HIS 36 HA -0.03 0.07 0.38 -0.75 4.63 4.29 2d04G1 HIS 36 HB2 -0.00 0.07 0.30 -0.04 3.26 3.59 2d04G1 HIS 36 HB3 -0.02 -0.01 0.22 -0.04 3.20 3.36 2d04G1 HIS 36 HD2 -0.02 0.03 -0.08 -0.04 6.97 6.86 2d04G1 HIS 36 HE1 -0.10 -0.02 0.02 -0.04 7.75 7.61 2d04G1 GLY 37 H 0.08 0.08 -0.23 -0.55 8.43 7.82 2d04G1 GLY 37 HA2 0.03 -0.03 0.28 -0.51 4.01 3.79 2d04G1 GLY 37 HA3 0.07 0.25 0.85 -0.51 4.01 4.67 2d04G1 ARG 38 H 0.15 0.46 -0.29 -0.55 8.46 8.23 2d04G1 ARG 38 HA 0.24 0.16 0.72 -0.75 4.34 4.70 2d04G1 ARG 38 HB2 0.07 -0.02 0.06 -0.04 1.90 1.97 2d04G1 ARG 38 HB3 0.09 0.10 -0.11 -0.04 1.80 1.83 2d04G1 ARG 38 HG2 0.09 0.05 -0.18 -0.04 1.67 1.60 2d04G1 ARG 38 HG3 0.07 0.06 -0.04 -0.04 1.67 1.73 2d04G1 ARG 38 HD2 0.05 0.01 -0.10 -0.04 3.22 3.14 2d04G1 ARG 38 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 2d04G1 GLN 39 H 0.03 0.16 0.16 -0.55 8.47 8.27 2d04G1 GLN 39 HA -0.33 0.28 0.90 -0.75 4.36 4.46 2d04G1 GLN 39 HB2 -0.61 0.08 0.10 -0.04 2.15 1.67 2d04G1 GLN 39 HB3 -0.21 -0.05 0.14 -0.04 2.02 1.86 2d04G1 GLN 39 HG2 -0.08 -0.00 0.06 -0.04 2.40 2.33 2d04G1 GLN 39 HG3 -0.14 0.01 -0.22 -0.04 2.39 2.00 2d04G1 GLN 39 HE21 -0.11 -0.07 -0.04 -0.04 6.97 6.71 2d04G1 GLN 39 HE22 -0.10 0.03 -0.06 -0.04 7.69 7.52 2d04G1 ILE 40 H -0.01 0.31 0.30 -0.55 8.25 8.30 2d04G1 ILE 40 HA 0.04 0.23 1.00 -0.75 4.18 4.70 2d04G1 ILE 40 HB 0.10 0.00 0.09 -0.04 1.89 2.04 2d04G1 ILE 40 HG12 0.11 -0.01 -0.05 -0.04 1.49 1.50 2d04G1 ILE 40 HG13 0.12 -0.01 -0.02 -0.04 1.21 1.26 2d04G1 ILE 40 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 2d04G1 ILE 40 HD13 0.20 0.01 -0.15 -0.04 0.88 0.89 2d04G1 TRP 41 H 0.09 0.26 0.23 -0.55 7.97 8.01 2d04G1 TRP 41 HA -0.02 0.15 0.55 -0.75 4.62 4.56 2d04G1 TRP 41 HB2 0.01 0.14 -0.06 -0.04 3.23 3.28 2d04G1 TRP 41 HB3 0.03 -0.10 0.00 -0.04 3.23 3.13 2d04G1 TRP 41 HD1 0.02 0.04 0.08 -0.04 7.22 7.31 2d04G1 TRP 41 HE1 0.10 0.01 0.03 -0.04 10.20 10.29 2d04G1 TRP 41 HE3 0.06 -0.17 -0.31 -0.04 7.59 7.12 2d04G1 TRP 41 HZ2 0.41 0.02 -0.07 -0.04 7.44 7.77 2d04G1 TRP 41 HZ3 -0.17 -0.07 -0.34 -0.04 7.13 6.52 2d04G1 TRP 41 HH2 -0.15 -0.04 -0.16 -0.04 7.19 6.80 2d04G1 ALA 42 H -1.42 0.35 0.21 -0.55 8.40 7.00 2d04G1 ALA 42 HA -0.76 0.28 0.82 -0.75 4.34 3.93 2d04G1 ALA 42 HB3 -0.39 -0.03 0.02 -0.04 1.41 0.96 2d04G1 SER 43 H -0.67 0.29 0.34 -0.55 8.46 7.88 2d04G1 SER 43 HA -0.45 0.21 0.70 -0.75 4.49 4.19 2d04G1 SER 43 HB2 -0.68 0.12 0.06 -0.04 3.95 3.41 2d04G1 SER 43 HB3 -1.00 0.07 0.11 -0.04 3.93 3.07 2d04G1 ASP 44 H -0.36 -0.07 0.03 -0.55 8.40 7.45 2d04G1 ASP 44 HA -0.16 -0.03 0.27 -0.75 4.63 3.95 2d04G1 ASP 44 HB2 -0.08 0.40 0.23 -0.04 2.71 3.22 2d04G1 ASP 44 HB3 -0.07 0.01 0.26 -0.04 2.70 2.86 2d04G1 THR 45 H -0.17 -0.18 -0.05 -0.55 8.28 7.33 2d04G1 THR 45 HA -0.01 0.40 0.78 -0.75 4.39 4.80 2d04G1 THR 45 HB -0.14 -0.04 0.02 -0.04 4.32 4.12 2d04G1 THR 45 HG23 0.02 -0.01 0.00 -0.04 1.22 1.18 2d04G1 ASP 46 H -0.07 -0.05 -0.30 -0.55 8.40 7.43 2d04G1 ASP 46 HA -0.03 -0.01 0.10 -0.75 4.63 3.93 2d04G1 ASP 46 HB2 -0.02 0.08 -0.04 -0.04 2.71 2.68 2d04G1 ASP 46 HB3 -0.05 -0.13 0.01 -0.04 2.70 2.50 2d04G1 GLY 47 H -0.01 0.96 0.50 -0.55 8.43 9.34 2d04G1 GLY 47 HA2 0.00 0.12 0.53 -0.51 4.01 4.16 2d04G1 GLY 47 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.89 2d04G1 GLN 48 H 0.00 0.43 -0.39 -0.55 8.47 7.97 2d04G1 GLN 48 HA 0.02 0.12 0.73 -0.75 4.36 4.46 2d04G1 GLN 48 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 2d04G1 GLN 48 HB3 0.02 0.15 0.09 -0.04 2.02 2.25 2d04G1 GLN 48 HG2 0.05 0.07 0.11 -0.04 2.40 2.59 2d04G1 GLN 48 HG3 0.05 -0.10 0.14 -0.04 2.39 2.44 2d04G1 GLN 48 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 2d04G1 GLN 48 HE22 0.04 -0.04 0.07 -0.04 7.69 7.72 2d04G1 GLY 49 H 0.01 0.02 -0.70 -0.55 8.43 7.21 2d04G1 GLY 49 HA2 0.02 0.06 0.18 -0.51 4.01 3.76 2d04G1 GLY 49 HA3 0.03 0.03 0.59 -0.51 4.01 4.16 2d04G1 SER 50 H 0.03 0.21 0.20 -0.55 8.46 8.35 2d04G1 SER 50 HA 0.02 0.27 0.52 -0.75 4.49 4.54 2d04G1 SER 50 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 2d04G1 SER 50 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 2d04G1 GLN 51 H 0.03 0.22 0.26 -0.55 8.47 8.43 2d04G1 GLN 51 HA 0.04 0.01 0.39 -0.75 4.36 4.05 2d04G1 GLN 51 HB2 0.02 -0.06 -0.19 -0.04 2.15 1.89 2d04G1 GLN 51 HB3 0.04 0.08 0.36 -0.04 2.02 2.46 2d04G1 GLN 51 HG2 0.03 0.03 0.12 -0.04 2.40 2.54 2d04G1 GLN 51 HG3 0.02 -0.03 0.10 -0.04 2.39 2.43 2d04G1 GLN 51 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2d04G1 GLN 51 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 2d04G1 CYS 52 H 0.04 0.01 -0.03 -0.55 8.50 7.97 2d04G1 CYS 52 HA 0.08 0.28 0.48 -0.75 4.58 4.67 2d04G1 CYS 52 HB2 0.02 -0.05 -0.09 -0.04 2.97 2.81 2d04G1 CYS 52 HB3 0.05 0.07 0.02 -0.04 2.97 3.07 2d04G1 ARG 53 H 0.08 0.43 0.32 -0.55 8.46 8.74 2d04G1 ARG 53 HA -0.01 0.21 0.65 -0.75 4.34 4.43 2d04G1 ARG 53 HB2 -0.30 -0.01 -0.24 -0.04 1.90 1.31 2d04G1 ARG 53 HB3 0.07 0.09 -0.31 -0.04 1.80 1.61 2d04G1 ARG 53 HG2 0.12 0.05 -0.07 -0.04 1.67 1.73 2d04G1 ARG 53 HG3 0.11 -0.06 -0.30 -0.04 1.67 1.38 2d04G1 ARG 53 HD2 -0.28 -0.02 -0.21 -0.04 3.22 2.67 2d04G1 ARG 53 HD3 0.15 0.04 -0.15 -0.04 3.22 3.22 2d04G1 LEU 54 H -0.08 0.71 0.24 -0.55 8.37 8.70 2d04G1 LEU 54 HA -0.01 0.22 0.94 -0.75 4.35 4.74 2d04G1 LEU 54 HB2 -0.08 -0.05 -0.02 -0.04 1.64 1.44 2d04G1 LEU 54 HB3 -0.06 0.01 0.16 -0.04 1.64 1.72 2d04G1 LEU 54 HG -0.02 0.03 -0.30 -0.04 1.64 1.31 2d04G1 LEU 54 HD13 -0.05 0.01 -0.24 -0.04 0.93 0.60 2d04G1 LEU 54 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 2d04G1 THR 55 H 0.02 0.83 0.39 -0.55 8.28 8.97 2d04G1 THR 55 HA 0.00 0.25 1.03 -0.75 4.39 4.92 2d04G1 THR 55 HB 0.28 0.00 0.00 -0.04 4.32 4.56 2d04G1 THR 55 HG23 0.13 0.00 -0.29 -0.04 1.22 1.03 2d04G1 LEU 56 H 0.04 0.59 0.18 -0.55 8.37 8.63 2d04G1 LEU 56 HA 0.05 0.11 0.74 -0.75 4.35 4.50 2d04G1 LEU 56 HB2 0.05 -0.01 -0.21 -0.04 1.64 1.42 2d04G1 LEU 56 HB3 0.06 0.11 -0.18 -0.04 1.64 1.59 2d04G1 LEU 56 HG 0.08 -0.00 -0.24 -0.04 1.64 1.43 2d04G1 LEU 56 HD13 0.13 -0.03 -0.35 -0.04 0.93 0.64 2d04G1 LEU 56 HD23 0.02 0.01 -0.41 -0.04 0.89 0.47 2d04G1 ARG 57 H 0.04 0.40 -0.00 -0.55 8.46 8.35 2d04G1 ARG 57 HA 0.06 0.19 0.77 -0.75 4.34 4.61 2d04G1 ARG 57 HB2 0.02 -0.16 0.08 -0.04 1.90 1.80 2d04G1 ARG 57 HB3 0.03 -0.05 0.18 -0.04 1.80 1.91 2d04G1 ARG 57 HG2 0.09 0.05 -0.08 -0.04 1.67 1.68 2d04G1 ARG 57 HG3 0.06 0.05 -0.13 -0.04 1.67 1.61 2d04G1 ARG 57 HD2 0.07 0.03 -0.06 -0.04 3.22 3.22 2d04G1 ARG 57 HD3 0.02 0.14 -0.01 -0.04 3.22 3.33 2d04G1 SER 58 H 0.05 0.22 0.17 -0.55 8.46 8.36 2d04G1 SER 58 HA 0.19 0.25 0.72 -0.75 4.49 4.89 2d04G1 SER 58 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 2d04G1 SER 58 HB3 0.10 0.23 0.27 -0.04 3.93 4.49 2d04G1 ASP 59 H 0.02 0.01 -0.28 -0.55 8.40 7.61 2d04G1 ASP 59 HA 0.13 0.31 0.48 -0.75 4.63 4.79 2d04G1 ASP 59 HB2 0.06 0.08 -0.02 -0.04 2.71 2.79 2d04G1 ASP 59 HB3 -0.02 0.04 -0.08 -0.04 2.70 2.60 2d04G1 GLY 60 H -0.12 0.24 -0.55 -0.55 8.43 7.47 2d04G1 GLY 60 HA2 -0.51 0.07 0.11 -0.51 4.01 3.17 2d04G1 GLY 60 HA3 -1.36 0.11 0.24 -0.51 4.01 2.50 2d04G1 ASN 61 H -0.03 -0.12 -0.41 -0.55 8.53 7.42 2d04G1 ASN 61 HA 0.02 0.32 0.77 -0.75 4.76 5.11 2d04G1 ASN 61 HB2 0.33 0.09 -0.18 -0.04 2.88 3.09 2d04G1 ASN 61 HB3 0.10 -0.09 0.01 -0.04 2.79 2.77 2d04G1 ASN 61 HD21 0.41 -0.03 -0.08 -0.04 7.03 7.29 2d04G1 ASN 61 HD22 0.42 0.04 -0.13 -0.04 7.74 8.02 2d04G1 LEU 62 H 0.02 0.22 0.24 -0.55 8.37 8.30 2d04G1 LEU 62 HA 0.07 0.19 0.74 -0.75 4.35 4.60 2d04G1 LEU 62 HB2 0.10 0.05 0.02 -0.04 1.64 1.77 2d04G1 LEU 62 HB3 0.15 -0.07 0.13 -0.04 1.64 1.80 2d04G1 LEU 62 HG 0.47 -0.03 -0.31 -0.04 1.64 1.73 2d04G1 LEU 62 HD13 0.07 0.04 -0.19 -0.04 0.93 0.80 2d04G1 LEU 62 HD23 0.18 0.00 -0.16 -0.04 0.89 0.87 2d04G1 ILE 63 H 0.05 0.74 0.42 -0.55 8.25 8.90 2d04G1 ILE 63 HA 0.12 0.16 1.18 -0.75 4.18 4.89 2d04G1 ILE 63 HB -0.14 0.01 -0.07 -0.04 1.89 1.65 2d04G1 ILE 63 HG12 -0.20 0.05 0.07 -0.04 1.49 1.37 2d04G1 ILE 63 HG13 -0.06 -0.04 0.11 -0.04 1.21 1.18 2d04G1 ILE 63 HG23 -1.01 0.02 -0.36 -0.04 0.93 -0.46 2d04G1 ILE 63 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 2d04G1 ILE 64 H 0.22 0.71 0.43 -0.55 8.25 9.05 2d04G1 ILE 64 HA 0.01 0.25 1.04 -0.75 4.18 4.72 2d04G1 ILE 64 HB 0.17 -0.07 0.11 -0.04 1.89 2.05 2d04G1 ILE 64 HG12 -0.10 0.01 -0.13 -0.04 1.49 1.23 2d04G1 ILE 64 HG13 0.21 -0.01 -0.13 -0.04 1.21 1.24 2d04G1 ILE 64 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 2d04G1 ILE 64 HD13 -0.45 0.00 -0.10 -0.04 0.88 0.30 2d04G1 TYR 65 H 0.13 0.71 0.37 -0.55 8.29 8.95 2d04G1 TYR 65 HA 0.06 0.24 0.86 -0.75 4.56 4.97 2d04G1 TYR 65 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 2d04G1 TYR 65 HB3 0.03 0.06 -0.10 -0.04 2.98 2.93 2d04G1 TYR 65 HD2 0.01 0.01 -0.35 -0.04 7.15 6.78 2d04G1 TYR 65 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 2d04G1 ASP 66 H 0.18 0.47 0.16 -0.55 8.40 8.67 2d04G1 ASP 66 HA 0.08 0.13 0.56 -0.75 4.63 4.65 2d04G1 ASP 66 HB2 0.06 -0.10 0.21 -0.04 2.71 2.83 2d04G1 ASP 66 HB3 0.07 0.19 0.05 -0.04 2.70 2.97 2d04G1 ASP 67 H 0.05 0.13 0.14 -0.55 8.40 8.17 2d04G1 ASP 67 HA 0.04 0.21 0.42 -0.75 4.63 4.56 2d04G1 ASP 67 HB2 0.03 0.67 0.33 -0.04 2.71 3.70 2d04G1 ASP 67 HB3 0.03 -0.09 0.10 -0.04 2.70 2.69 2d04G1 ASN 68 H 0.05 -0.03 -0.51 -0.55 8.53 7.49 2d04G1 ASN 68 HA 0.01 0.26 0.86 -0.75 4.76 5.14 2d04G1 ASN 68 HB2 0.03 -0.06 0.01 -0.04 2.88 2.83 2d04G1 ASN 68 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 2d04G1 ASN 68 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 2d04G1 ASN 68 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 2d04G1 ASN 69 H 0.03 0.48 -0.35 -0.55 8.53 8.14 2d04G1 ASN 69 HA -0.02 0.08 0.23 -0.75 4.76 4.30 2d04G1 ASN 69 HB2 -0.03 0.19 0.04 -0.04 2.88 3.04 2d04G1 ASN 69 HB3 -0.17 -0.06 0.14 -0.04 2.79 2.67 2d04G1 ASN 69 HD21 -0.04 -0.00 -0.11 -0.04 7.03 6.83 2d04G1 ASN 69 HD22 -0.04 0.04 -0.18 -0.04 7.74 7.53 2d04G1 MET 70 H 0.11 -0.10 -0.29 -0.55 8.47 7.64 2d04G1 MET 70 HA 0.14 0.26 1.06 -0.75 4.52 5.21 2d04G1 MET 70 HB2 0.07 -0.10 0.02 -0.04 2.15 2.10 2d04G1 MET 70 HB3 0.07 0.12 -0.00 -0.04 2.03 2.18 2d04G1 MET 70 HG2 0.06 0.02 0.00 -0.04 2.63 2.67 2d04G1 MET 70 HG3 0.05 0.11 -0.19 -0.04 2.56 2.49 2d04G1 MET 70 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.05 2d04G1 VAL 71 H 0.12 0.12 0.14 -0.55 8.24 8.07 2d04G1 VAL 71 HA -0.05 0.20 0.51 -0.75 4.13 4.04 2d04G1 VAL 71 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 2d04G1 VAL 71 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 2d04G1 VAL 71 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 2d04G1 VAL 72 H 0.07 0.49 0.36 -0.55 8.24 8.61 2d04G1 VAL 72 HA 0.08 0.27 1.08 -0.75 4.13 4.81 2d04G1 VAL 72 HB 0.08 0.03 0.12 -0.04 2.12 2.31 2d04G1 VAL 72 HG13 0.08 0.06 -0.19 -0.04 0.97 0.88 2d04G1 VAL 72 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.77 2d04G1 TRP 73 H 0.17 0.20 0.19 -0.55 7.97 7.98 2d04G1 TRP 73 HA 0.01 0.12 0.53 -0.75 4.62 4.52 2d04G1 TRP 73 HB2 0.00 0.23 -0.06 -0.04 3.23 3.36 2d04G1 TRP 73 HB3 0.00 -0.14 -0.07 -0.04 3.23 2.98 2d04G1 TRP 73 HD1 0.02 0.15 0.07 -0.04 7.22 7.42 2d04G1 TRP 73 HE1 0.22 0.05 0.05 -0.04 10.20 10.48 2d04G1 TRP 73 HE3 0.01 -0.17 -0.49 -0.04 7.59 6.90 2d04G1 TRP 73 HZ2 0.46 0.03 -0.09 -0.04 7.44 7.79 2d04G1 TRP 73 HZ3 0.02 -0.06 -0.34 -0.04 7.13 6.71 2d04G1 TRP 73 HH2 0.17 0.00 -0.17 -0.04 7.19 7.15 2d04G1 GLY 74 H -0.71 0.41 0.25 -0.55 8.43 7.83 2d04G1 GLY 74 HA2 -0.11 0.20 0.78 -0.51 4.01 4.37 2d04G1 GLY 74 HA3 -0.17 -0.03 0.44 -0.51 4.01 3.74 2d04G1 SER 75 H -0.21 0.53 0.33 -0.55 8.46 8.57 2d04G1 SER 75 HA -0.46 0.17 0.67 -0.75 4.49 4.11 2d04G1 SER 75 HB2 -0.12 0.05 0.13 -0.04 3.95 3.97 2d04G1 SER 75 HB3 -0.08 -0.04 0.19 -0.04 3.93 3.96 2d04G1 ASP 76 H -0.15 -0.02 -0.15 -0.55 8.40 7.53 2d04G1 ASP 76 HA 0.02 -0.03 0.22 -0.75 4.63 4.08 2d04G1 ASP 76 HB2 -0.22 0.16 -0.12 -0.04 2.71 2.50 2d04G1 ASP 76 HB3 -0.22 0.00 0.16 -0.04 2.70 2.60 2d04G1 CYS 77 H -0.08 0.04 -0.19 -0.55 8.50 7.72 2d04G1 CYS 77 HA -0.76 0.11 0.72 -0.75 4.58 3.90 2d04G1 CYS 77 HB2 -0.29 0.22 -0.23 -0.04 2.97 2.63 2d04G1 CYS 77 HB3 -0.19 -0.11 -0.18 -0.04 2.97 2.44 2d04G1 TRP 78 H -0.83 0.25 0.14 -0.55 7.97 6.97 2d04G1 TRP 78 HA -0.16 0.27 0.80 -0.75 4.62 4.77 2d04G1 TRP 78 HB2 -0.07 0.03 0.02 -0.04 3.23 3.17 2d04G1 TRP 78 HB3 -0.09 -0.12 -0.26 -0.04 3.23 2.72 2d04G1 TRP 78 HD1 -0.02 0.13 -0.17 -0.04 7.22 7.12 2d04G1 TRP 78 HE1 -0.02 0.02 -0.04 -0.04 10.20 10.11 2d04G1 TRP 78 HE3 -0.07 -0.06 -0.30 -0.04 7.59 7.11 2d04G1 TRP 78 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.34 2d04G1 TRP 78 HZ3 -0.07 -0.05 -0.13 -0.04 7.13 6.84 2d04G1 TRP 78 HH2 -0.04 0.02 -0.07 -0.04 7.19 7.06 2d04G1 GLY 79 H 0.12 0.43 0.02 -0.55 8.43 8.46 2d04G1 GLY 79 HA2 0.14 0.22 0.91 -0.51 4.01 4.77 2d04G1 GLY 79 HA3 0.17 -0.06 0.40 -0.51 4.01 4.01 2d04G1 ASN 80 H 0.25 0.18 0.14 -0.55 8.53 8.55 2d04G1 ASN 80 HA 0.12 0.10 0.73 -0.75 4.76 4.95 2d04G1 ASN 80 HB2 0.13 -0.02 0.08 -0.04 2.88 3.03 2d04G1 ASN 80 HB3 0.09 0.11 0.01 -0.04 2.79 2.95 2d04G1 ASN 80 HD21 0.06 0.01 -0.02 -0.04 7.03 7.05 2d04G1 ASN 80 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 2d04G1 ASN 81 H 0.08 0.07 0.16 -0.55 8.53 8.30 2d04G1 ASN 81 HA 0.14 0.22 0.42 -0.75 4.76 4.79 2d04G1 ASN 81 HB2 0.05 -0.03 0.14 -0.04 2.88 3.00 2d04G1 ASN 81 HB3 0.05 -0.00 0.06 -0.04 2.79 2.85 2d04G1 ASN 81 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 2d04G1 ASN 81 HD22 0.03 -0.00 -0.06 -0.04 7.74 7.67 2d04G1 GLY 82 H 0.15 0.47 0.43 -0.55 8.43 8.93 2d04G1 GLY 82 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 2d04G1 GLY 82 HA3 -0.06 0.06 0.56 -0.51 4.01 4.05 2d04G1 THR 83 H -0.12 0.12 0.26 -0.55 8.28 7.99 2d04G1 THR 83 HA 0.09 0.10 0.98 -0.75 4.39 4.81 2d04G1 THR 83 HB -0.02 0.01 0.12 -0.04 4.32 4.38 2d04G1 THR 83 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 2d04G1 TYR 84 H 0.24 0.06 0.23 -0.55 8.29 8.28 2d04G1 TYR 84 HA 0.08 0.55 0.92 -0.75 4.56 5.35 2d04G1 TYR 84 HB2 0.06 -0.10 -0.01 -0.04 3.06 2.97 2d04G1 TYR 84 HB3 0.07 0.04 -0.13 -0.04 2.98 2.93 2d04G1 TYR 84 HD2 0.06 0.05 -0.44 -0.04 7.15 6.78 2d04G1 TYR 84 HE2 0.06 0.13 -0.26 -0.04 6.85 6.74 2d04G1 ALA 85 H 0.22 0.48 0.27 -0.55 8.40 8.83 2d04G1 ALA 85 HA 0.13 0.28 1.12 -0.75 4.34 5.11 2d04G1 ALA 85 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.47 2d04G1 LEU 86 H 0.11 0.82 0.26 -0.55 8.37 9.02 2d04G1 LEU 86 HA 0.14 0.20 0.88 -0.75 4.35 4.81 2d04G1 LEU 86 HB2 0.09 -0.04 -0.07 -0.04 1.64 1.59 2d04G1 LEU 86 HB3 0.07 0.05 0.14 -0.04 1.64 1.86 2d04G1 LEU 86 HG 0.06 -0.01 -0.45 -0.04 1.64 1.20 2d04G1 LEU 86 HD13 0.16 0.02 -0.37 -0.04 0.93 0.69 2d04G1 LEU 86 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.58 2d04G1 VAL 87 H 0.23 0.62 0.22 -0.55 8.24 8.76 2d04G1 VAL 87 HA 0.11 0.20 0.85 -0.75 4.13 4.54 2d04G1 VAL 87 HB 0.36 -0.02 0.09 -0.04 2.12 2.50 2d04G1 VAL 87 HG13 0.09 -0.01 -0.33 -0.04 0.97 0.68 2d04G1 VAL 87 HG23 0.11 -0.00 -0.13 -0.04 0.95 0.89 2d04G1 LEU 88 H 0.08 0.69 0.30 -0.55 8.37 8.89 2d04G1 LEU 88 HA 0.16 -0.02 0.71 -0.75 4.35 4.45 2d04G1 LEU 88 HB2 0.06 -0.06 -0.01 -0.04 1.64 1.59 2d04G1 LEU 88 HB3 0.07 0.14 0.13 -0.04 1.64 1.94 2d04G1 LEU 88 HG 0.08 0.05 -0.42 -0.04 1.64 1.31 2d04G1 LEU 88 HD13 0.08 -0.01 -0.31 -0.04 0.93 0.65 2d04G1 LEU 88 HD23 0.11 -0.04 -0.42 -0.04 0.89 0.49 2d04G1 GLN 89 H 0.02 1.19 0.32 -0.55 8.47 9.45 2d04G1 GLN 89 HA 0.05 0.16 0.67 -0.75 4.36 4.48 2d04G1 GLN 89 HB2 -0.04 0.09 0.08 -0.04 2.15 2.25 2d04G1 GLN 89 HB3 0.01 -0.24 0.07 -0.04 2.02 1.81 2d04G1 GLN 89 HG2 0.08 -0.03 -0.02 -0.04 2.40 2.38 2d04G1 GLN 89 HG3 0.12 0.06 -0.20 -0.04 2.39 2.32 2d04G1 GLN 89 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 2d04G1 GLN 89 HE22 -0.03 -0.13 -0.05 -0.04 7.69 7.44 2d04G1 GLN 90 H 0.03 0.16 0.14 -0.55 8.47 8.26 2d04G1 GLN 90 HA 0.13 0.18 0.29 -0.75 4.36 4.21 2d04G1 GLN 90 HB2 0.05 -0.01 0.15 -0.04 2.15 2.30 2d04G1 GLN 90 HB3 0.08 0.04 -0.01 -0.04 2.02 2.09 2d04G1 GLN 90 HG2 0.10 -0.01 -0.13 -0.04 2.40 2.32 2d04G1 GLN 90 HG3 0.06 0.03 0.03 -0.04 2.39 2.47 2d04G1 GLN 90 HE21 0.04 0.03 0.02 -0.04 6.97 7.01 2d04G1 GLN 90 HE22 0.04 -0.00 0.03 -0.04 7.69 7.71 2d04G1 ASP 91 H -0.01 0.06 -0.16 -0.55 8.40 7.74 2d04G1 ASP 91 HA 0.05 0.13 0.42 -0.75 4.63 4.48 2d04G1 ASP 91 HB2 -0.03 0.06 0.11 -0.04 2.71 2.81 2d04G1 ASP 91 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 2d04G1 GLY 92 H -0.31 0.35 -0.95 -0.55 8.43 6.97 2d04G1 GLY 92 HA2 -1.39 0.08 0.18 -0.51 4.01 2.37 2d04G1 GLY 92 HA3 -1.47 0.10 0.45 -0.51 4.01 2.58 2d04G1 LEU 93 H -0.24 -0.06 -0.47 -0.55 8.37 7.05 2d04G1 LEU 93 HA -0.37 0.15 0.57 -0.75 4.35 3.93 2d04G1 LEU 93 HB2 -0.14 -0.13 -0.02 -0.04 1.64 1.30 2d04G1 LEU 93 HB3 -0.22 0.08 -0.18 -0.04 1.64 1.28 2d04G1 LEU 93 HG -0.15 0.01 -0.10 -0.04 1.64 1.35 2d04G1 LEU 93 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 2d04G1 LEU 93 HD23 -0.27 0.03 -0.05 -0.04 0.89 0.56 2d04G1 PHE 94 H -0.84 0.23 0.15 -0.55 8.34 7.32 2d04G1 PHE 94 HA -0.07 0.25 1.24 -0.75 4.62 5.29 2d04G1 PHE 94 HB2 -0.06 0.04 -0.25 -0.04 3.15 2.84 2d04G1 PHE 94 HB3 -0.10 -0.03 -0.04 -0.04 3.06 2.85 2d04G1 PHE 94 HD2 -0.16 0.03 -0.23 -0.04 7.28 6.87 2d04G1 PHE 94 HE2 -0.45 -0.02 -0.11 -0.04 7.38 6.76 2d04G1 PHE 94 HZ -1.00 0.00 -0.11 -0.04 7.32 6.17 2d04G1 VAL 95 H 0.11 0.80 0.27 -0.55 8.24 8.87 2d04G1 VAL 95 HA -0.12 0.17 0.94 -0.75 4.13 4.37 2d04G1 VAL 95 HB -0.25 -0.02 -0.06 -0.04 2.12 1.75 2d04G1 VAL 95 HG13 -0.55 0.02 -0.12 -0.04 0.97 0.28 2d04G1 VAL 95 HG23 -0.17 -0.01 -0.37 -0.04 0.95 0.35 2d04G1 ILE 96 H -0.13 0.18 0.15 -0.55 8.25 7.90 2d04G1 ILE 96 HA 0.08 0.27 1.04 -0.75 4.18 4.82 2d04G1 ILE 96 HB -0.02 -0.00 0.10 -0.04 1.89 1.93 2d04G1 ILE 96 HG12 0.09 -0.00 -0.17 -0.04 1.49 1.37 2d04G1 ILE 96 HG13 0.09 -0.06 -0.18 -0.04 1.21 1.02 2d04G1 ILE 96 HG23 0.07 0.04 -0.21 -0.04 0.93 0.79 2d04G1 ILE 96 HD13 0.05 0.02 -0.03 -0.04 0.88 0.89 2d04G1 TYR 97 H 0.27 0.66 0.36 -0.55 8.29 9.03 2d04G1 TYR 97 HA 0.09 0.09 1.01 -0.75 4.56 4.99 2d04G1 TYR 97 HB2 0.06 -0.01 0.21 -0.04 3.06 3.27 2d04G1 TYR 97 HB3 0.05 0.03 0.06 -0.04 2.98 3.08 2d04G1 TYR 97 HD2 0.04 0.04 -0.01 -0.04 7.15 7.18 2d04G1 TYR 97 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2d04G1 GLY 98 H 0.18 0.06 0.15 -0.55 8.43 8.28 2d04G1 GLY 98 HA2 0.36 -0.01 0.24 -0.51 4.01 4.10 2d04G1 GLY 98 HA3 0.11 0.02 0.32 -0.51 4.01 3.95 2d04G1 PRO 99 HA -0.88 0.17 0.35 -0.51 4.44 3.58 2d04G1 PRO 99 HB2 -0.15 0.04 0.09 -0.04 2.28 2.22 2d04G1 PRO 99 HB3 -0.28 0.09 0.00 -0.04 2.02 1.79 2d04G1 PRO 99 HG2 -0.05 0.08 -0.13 -0.04 2.03 1.89 2d04G1 PRO 99 HG3 -0.00 0.00 0.01 -0.04 2.03 1.99 2d04G1 PRO 99 HD2 0.00 0.06 0.07 -0.04 3.68 3.77 2d04G1 PRO 99 HD3 0.08 0.05 0.15 -0.04 3.65 3.89 2d04G1 VAL 100 H -0.15 -0.09 0.25 -0.55 8.24 7.70 2d04G1 VAL 100 HA -0.03 0.07 0.45 -0.75 4.13 3.86 2d04G1 VAL 100 HB -0.04 -0.05 0.10 -0.04 2.12 2.10 2d04G1 VAL 100 HG13 0.00 0.02 -0.39 -0.04 0.97 0.56 2d04G1 VAL 100 HG23 -0.05 -0.01 0.09 -0.04 0.95 0.94 2d04G1 LEU 101 H 0.05 0.06 0.17 -0.55 8.37 8.11 2d04G1 LEU 101 HA 0.06 0.15 0.91 -0.75 4.35 4.72 2d04G1 LEU 101 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 2d04G1 LEU 101 HB3 0.07 -0.03 0.09 -0.04 1.64 1.74 2d04G1 LEU 101 HG 0.10 0.01 -0.26 -0.04 1.64 1.45 2d04G1 LEU 101 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 2d04G1 LEU 101 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2d04G1 TRP 102 H 0.20 -0.03 -0.05 -0.55 7.97 7.54 2d04G1 TRP 102 HA -0.01 0.75 3.26 -0.75 4.62 7.86 2d04G1 TRP 102 HB2 -0.02 -0.08 -0.12 -0.04 3.23 2.97 2d04G1 TRP 102 HB3 -0.02 -0.01 0.15 -0.04 3.23 3.31 2d04G1 TRP 102 HD1 -0.01 0.07 0.12 -0.04 7.22 7.36 2d04G1 TRP 102 HE1 -0.01 0.08 -0.27 -0.04 10.20 9.96 2d04G1 TRP 102 HE3 -0.01 -0.04 0.05 -0.04 7.59 7.54 2d04G1 TRP 102 HZ2 -0.01 -0.03 -0.00 -0.04 7.44 7.37 2d04G1 TRP 102 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.07 2d04G1 TRP 102 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.12 2d04G1 PRO 103 HA -0.98 0.08 -0.39 -0.51 4.44 2.65 2d04G1 PRO 103 HB2 -0.40 -0.01 0.14 -0.04 2.28 1.98 2d04G1 PRO 103 HB3 -0.78 0.27 0.10 -0.04 2.02 1.56 2d04G1 PRO 103 HG2 -0.38 -0.01 0.10 -0.04 2.03 1.69 2d04G1 PRO 103 HG3 -1.29 0.01 0.12 -0.04 2.03 0.84 2d04G1 PRO 103 HD2 -0.16 0.04 -0.08 -0.04 3.68 3.44 2d04G1 PRO 103 HD3 0.05 0.01 0.12 -0.04 3.65 3.80 2d04G1 LEU 104 H -0.19 0.57 -0.03 -0.55 8.37 8.17 2d04G1 LEU 104 HA -0.08 0.04 0.71 -0.75 4.35 4.27 2d04G1 LEU 104 HB2 -0.01 -0.24 -0.16 -0.04 1.64 1.19 2d04G1 LEU 104 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2d04G1 LEU 104 HG 0.03 0.45 -0.39 -0.04 1.64 1.69 2d04G1 LEU 104 HD13 0.04 -0.04 -0.27 -0.04 0.93 0.62 2d04G1 LEU 104 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 2d04G1 GLY 105 H -0.08 0.16 0.02 -0.55 8.43 7.98 2d04G1 GLY 105 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 2d04G1 GLY 105 HA3 -0.06 0.01 0.58 -0.51 4.01 4.03 2d04G1 LEU 106 H -0.07 0.07 0.15 -0.55 8.37 7.97 2d04G1 LEU 106 HA -0.13 0.17 0.54 -0.75 4.35 4.16 2d04G1 LEU 106 HB2 -0.05 -0.00 0.10 -0.04 1.64 1.64 2d04G1 LEU 106 HB3 -0.05 -0.13 0.20 -0.04 1.64 1.61 2d04G1 LEU 106 HG -0.06 0.04 -0.19 -0.04 1.64 1.39 2d04G1 LEU 106 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2d04G1 LEU 106 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2d04G1 ASN 107 H -0.05 0.09 0.05 -0.55 8.53 8.07 2d04G1 ASN 107 HA -0.28 0.30 0.87 -0.75 4.76 4.88 2d04G1 ASN 107 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.86 2d04G1 ASN 107 HB3 0.10 -0.03 0.10 -0.04 2.79 2.92 2d04G1 ASN 107 HD21 0.60 -0.01 0.00 -0.04 7.03 7.58 2d04G1 ASN 107 HD22 0.41 -0.00 0.20 -0.04 7.74 8.30 2d04G1 GLY 108 H -0.13 0.19 -0.40 -0.55 8.43 7.55 2d04G1 GLY 108 HA2 0.04 -0.03 0.44 -0.51 4.01 3.96 2d04G1 GLY 108 HA3 -0.03 0.31 0.37 -0.51 4.01 4.15 2d04G1 CYS 109 H 0.10 0.19 0.19 -0.55 8.50 8.44 2d04G1 CYS 109 HA 0.29 0.32 0.81 -0.75 4.58 5.24 2d04G1 CYS 109 HB2 0.40 0.05 -0.13 -0.04 2.97 3.25 2d04G1 CYS 109 HB3 0.16 -0.05 0.09 -0.04 2.97 3.13 2d04G1 ARG 110 H 0.11 0.38 0.12 -0.55 8.46 8.52 2d04G1 ARG 110 HA 0.04 0.05 0.12 -0.75 4.34 3.80 2d04G1 ARG 110 HB2 0.04 0.17 0.16 -0.04 1.90 2.24 2d04G1 ARG 110 HB3 0.04 -0.02 0.13 -0.04 1.80 1.92 2d04G1 ARG 110 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 2d04G1 ARG 110 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 2d04G1 ARG 110 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2d04G1 ARG 110 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16