============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 3.980 -2.511 3.390 -99.200 -91.000 TRP 4 1.040 2.777 -1.050 -3.647 -99.200 -91.000 TRP6 4 1.020 4.903 -1.665 -2.862 -99.200 -91.000 HIS 7 0.900 4.119 2.623 2.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A3 ILE 1 HA 0.04 -0.05 0.23 -0.75 4.18 3.65 2dx2A3 ILE 1 HB 0.18 -0.21 0.03 -0.04 1.89 1.85 2dx2A3 ILE 1 HG12 -0.20 0.06 0.02 -0.04 1.49 1.33 2dx2A3 ILE 1 HG13 -0.20 0.05 0.06 -0.04 1.21 1.08 2dx2A3 ILE 1 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 2dx2A3 ILE 1 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 2dx2A3 ASN 2 H 0.13 0.07 0.17 -0.55 8.53 8.35 2dx2A3 ASN 2 HA 0.11 0.32 0.99 -0.75 4.76 5.43 2dx2A3 ASN 2 HB2 0.07 0.03 0.04 -0.04 2.88 2.98 2dx2A3 ASN 2 HB3 0.09 0.01 -0.03 -0.04 2.79 2.82 2dx2A3 ASN 2 HD21 0.07 -0.14 0.24 -0.04 7.03 7.17 2dx2A3 ASN 2 HD22 0.05 0.04 0.07 -0.04 7.74 7.86 2dx2A3 TYR 3 H 0.32 0.06 0.10 -0.55 8.29 8.22 2dx2A3 TYR 3 HA 0.09 0.13 0.40 -0.75 4.56 4.43 2dx2A3 TYR 3 HB2 0.12 0.05 0.12 -0.04 3.06 3.30 2dx2A3 TYR 3 HB3 0.23 0.00 0.08 -0.04 2.98 3.25 2dx2A3 TYR 3 HD2 0.28 0.01 -0.15 -0.04 7.15 7.25 2dx2A3 TYR 3 HE2 0.05 0.04 -0.06 -0.04 6.85 6.84 2dx2A3 TRP 4 H 0.53 0.13 -0.64 -0.55 7.97 7.44 2dx2A3 TRP 4 HA 0.06 0.09 0.26 -0.75 4.62 4.28 2dx2A3 TRP 4 HB2 0.08 0.06 -0.07 -0.04 3.23 3.25 2dx2A3 TRP 4 HB3 0.03 0.06 -0.14 -0.04 3.23 3.14 2dx2A3 TRP 4 HD1 0.03 0.03 -0.06 -0.04 7.22 7.17 2dx2A3 TRP 4 HE1 0.03 0.03 -0.02 -0.04 10.20 10.19 2dx2A3 TRP 4 HE3 0.33 -0.15 -0.14 -0.04 7.59 7.59 2dx2A3 TRP 4 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2dx2A3 TRP 4 HZ3 0.14 -0.02 -0.06 -0.04 7.13 7.15 2dx2A3 TRP 4 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.16 2dx2A3 LEU 5 H 0.11 0.54 -0.46 -0.55 8.37 8.02 2dx2A3 LEU 5 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2dx2A3 LEU 5 HB2 0.04 0.32 0.19 -0.04 1.64 2.14 2dx2A3 LEU 5 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.56 2dx2A3 LEU 5 HG -0.00 -0.04 0.10 -0.04 1.64 1.66 2dx2A3 LEU 5 HD13 0.06 -0.01 0.02 -0.04 0.93 0.95 2dx2A3 LEU 5 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2dx2A3 ALA 6 H -0.34 0.80 -0.50 -0.55 8.40 7.81 2dx2A3 ALA 6 HA -0.31 0.06 0.56 -0.75 4.34 3.90 2dx2A3 ALA 6 HB3 -0.75 -0.01 0.10 -0.04 1.41 0.72 2dx2A3 HIS 7 H -0.31 0.69 -0.25 -0.55 8.41 8.00 2dx2A3 HIS 7 HA -0.24 0.11 0.81 -0.75 4.63 4.56 2dx2A3 HIS 7 HB2 -0.73 0.00 0.05 -0.04 3.26 2.55 2dx2A3 HIS 7 HB3 -0.40 0.00 0.15 -0.04 3.20 2.91 2dx2A3 HIS 7 HD2 -0.58 -0.03 -0.15 -0.04 6.97 6.16 2dx2A3 HIS 7 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 2dx2A3 ALA 8 H -0.13 0.11 -0.23 -0.55 8.40 7.61 2dx2A3 ALA 8 HA -0.01 0.07 0.34 -0.75 4.34 3.99 2dx2A3 ALA 8 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2dx2A3 LYS 9 H -0.05 0.09 -0.02 -0.55 8.42 7.90 2dx2A3 LYS 9 HA -0.02 0.02 0.26 -0.75 4.32 3.83 2dx2A3 LYS 9 HB2 -0.05 -0.02 0.05 -0.04 1.87 1.81 2dx2A3 LYS 9 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 2dx2A3 LYS 9 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 2dx2A3 LYS 9 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 2dx2A3 LYS 9 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.65 2dx2A3 LYS 9 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 2dx2A3 LYS 9 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 2dx2A3 LYS 9 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2dx2A3 ALA 10 H -0.06 -0.08 -0.71 -0.55 8.40 7.01 2dx2A3 ALA 10 HA -0.03 -0.12 0.29 -0.75 4.34 3.73 2dx2A3 ALA 10 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.32 2dx2A3 GLY 11 H -0.02 0.06 0.14 -0.55 8.43 8.06 2dx2A3 GLY 11 HA2 -0.01 0.28 0.76 -0.51 4.01 4.53 2dx2A3 GLY 11 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75