============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 2 1.040 -19.521 19.988 3.087 -99.200 -91.000 TRP6 2 1.020 -20.323 19.990 5.294 -99.200 -91.000 TYR 9 0.840 -14.108 12.141 -5.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA11 GLY 1 HA2 -0.01 0.02 0.17 -0.51 4.01 3.68 1smzA11 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 1smzA11 TRP 2 H 0.22 0.08 0.07 -0.55 7.97 7.79 1smzA11 TRP 2 HA -0.00 0.10 0.44 -0.75 4.62 4.41 1smzA11 TRP 2 HB2 -0.00 0.02 0.17 -0.04 3.23 3.37 1smzA11 TRP 2 HB3 0.00 -0.16 0.13 -0.04 3.23 3.16 1smzA11 TRP 2 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 1smzA11 TRP 2 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 1smzA11 TRP 2 HE3 0.00 0.00 -0.21 -0.04 7.59 7.35 1smzA11 TRP 2 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1smzA11 TRP 2 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 1smzA11 TRP 2 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1smzA11 THR 3 H 0.27 -0.02 0.09 -0.55 8.28 8.07 1smzA11 THR 3 HA 0.14 0.28 0.42 -0.75 4.39 4.48 1smzA11 THR 3 HB 0.33 0.25 -0.20 -0.04 4.32 4.66 1smzA11 THR 3 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1smzA11 LEU 4 H 0.06 0.27 0.14 -0.55 8.37 8.29 1smzA11 LEU 4 HA 0.04 0.09 0.37 -0.75 4.35 4.09 1smzA11 LEU 4 HB2 0.03 0.01 0.14 -0.04 1.64 1.77 1smzA11 LEU 4 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 1smzA11 LEU 4 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1smzA11 LEU 4 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 1smzA11 LEU 4 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1smzA11 ASN 5 H 0.04 0.01 -0.53 -0.55 8.53 7.50 1smzA11 ASN 5 HA 0.04 0.13 0.33 -0.75 4.76 4.51 1smzA11 ASN 5 HB2 -0.06 0.00 0.05 -0.04 2.88 2.83 1smzA11 ASN 5 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.69 1smzA11 ASN 5 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 1smzA11 ASN 5 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1smzA11 SER 6 H 0.07 0.46 -0.21 -0.55 8.46 8.24 1smzA11 SER 6 HA -0.02 0.08 0.44 -0.75 4.49 4.24 1smzA11 SER 6 HB2 0.07 0.19 0.17 -0.04 3.95 4.34 1smzA11 SER 6 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 1smzA11 ALA 7 H 0.02 0.27 -0.05 -0.55 8.40 8.09 1smzA11 ALA 7 HA -0.02 -0.06 0.29 -0.75 4.34 3.80 1smzA11 ALA 7 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 1smzA11 GLY 8 H 0.04 0.13 -1.06 -0.55 8.43 7.00 1smzA11 GLY 8 HA2 0.08 -0.00 0.32 -0.51 4.01 3.89 1smzA11 GLY 8 HA3 0.16 0.09 0.26 -0.51 4.01 4.02 1smzA11 TYR 9 H -0.05 0.28 -0.24 -0.55 8.29 7.73 1smzA11 TYR 9 HA 0.01 0.11 0.52 -0.75 4.56 4.44 1smzA11 TYR 9 HB2 0.00 -0.03 0.20 -0.04 3.06 3.20 1smzA11 TYR 9 HB3 0.00 0.12 -0.28 -0.04 2.98 2.79 1smzA11 TYR 9 HD2 0.00 -0.04 -0.01 -0.04 7.15 7.07 1smzA11 TYR 9 HE2 0.01 -0.00 0.00 -0.04 6.85 6.81 1smzA11 LEU 10 H -0.14 0.31 0.09 -0.55 8.37 8.09 1smzA11 LEU 10 HA -0.20 0.11 0.96 -0.75 4.35 4.47 1smzA11 LEU 10 HB2 -0.20 0.20 0.09 -0.04 1.64 1.69 1smzA11 LEU 10 HB3 -0.18 -0.07 0.21 -0.04 1.64 1.55 1smzA11 LEU 10 HG -1.12 0.08 -0.34 -0.04 1.64 0.21 1smzA11 LEU 10 HD13 -0.53 -0.09 0.10 -0.04 0.93 0.36 1smzA11 LEU 10 HD23 -0.25 -0.01 0.04 -0.04 0.89 0.63 1smzA11 LEU 11 H -0.03 0.23 0.01 -0.55 8.37 8.03 1smzA11 LEU 11 HA -0.02 0.18 0.76 -0.75 4.35 4.51 1smzA11 LEU 11 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 1smzA11 LEU 11 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.64 1smzA11 LEU 11 HG 0.01 0.05 0.02 -0.04 1.64 1.68 1smzA11 LEU 11 HD13 0.02 0.05 -0.09 -0.04 0.93 0.87 1smzA11 LEU 11 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 1smzA11 GLY 12 H -0.01 -0.02 -0.33 -0.55 8.43 7.52 1smzA11 GLY 12 HA2 0.00 0.26 0.75 -0.51 4.01 4.51 1smzA11 GLY 12 HA3 0.01 0.10 0.21 -0.51 4.01 3.82 1smzA11 LYS 13 H -0.00 0.13 -0.01 -0.55 8.42 7.98 1smzA11 LYS 13 HA 0.01 0.12 0.34 -0.75 4.32 4.04 1smzA11 LYS 13 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.96 1smzA11 LYS 13 HB3 -0.00 0.07 0.06 -0.04 1.79 1.87 1smzA11 LYS 13 HG2 0.02 -0.04 0.09 -0.04 1.46 1.50 1smzA11 LYS 13 HG3 0.02 0.09 0.10 -0.04 1.46 1.63 1smzA11 LYS 13 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1smzA11 LYS 13 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1smzA11 LYS 13 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 1smzA11 LYS 13 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1smzA11 ILE 14 H -0.02 0.19 -0.05 -0.55 8.25 7.82 1smzA11 ILE 14 HA -0.01 0.06 0.36 -0.75 4.18 3.83 1smzA11 ILE 14 HB -0.02 0.04 -0.03 -0.04 1.89 1.84 1smzA11 ILE 14 HG12 -0.04 0.07 0.15 -0.04 1.49 1.63 1smzA11 ILE 14 HG13 -0.03 -0.35 -0.11 -0.04 1.21 0.69 1smzA11 ILE 14 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 1smzA11 ILE 14 HD13 -0.02 0.00 0.05 -0.04 0.88 0.87 1smzA11 ASN 15 H -0.01 0.10 -0.53 -0.55 8.53 7.54 1smzA11 ASN 15 HA -0.00 -0.03 0.26 -0.75 4.76 4.24 1smzA11 ASN 15 HB2 -0.00 0.09 0.02 -0.04 2.88 2.95 1smzA11 ASN 15 HB3 -0.00 0.11 0.00 -0.04 2.79 2.87 1smzA11 ASN 15 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.98 1smzA11 ASN 15 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 1smzA11 LEU 16 H -0.00 0.64 -0.52 -0.55 8.37 7.95 1smzA11 LEU 16 HA 0.00 -0.05 0.43 -0.75 4.35 3.97 1smzA11 LEU 16 HB2 0.00 0.14 0.23 -0.04 1.64 1.97 1smzA11 LEU 16 HB3 0.00 -0.05 0.10 -0.04 1.64 1.66 1smzA11 LEU 16 HG 0.01 -0.05 -0.00 -0.04 1.64 1.55 1smzA11 LEU 16 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1smzA11 LEU 16 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1smzA11 LYS 17 H -0.00 0.58 0.03 -0.55 8.42 8.47 1smzA11 LYS 17 HA -0.00 0.04 0.53 -0.75 4.32 4.13 1smzA11 LYS 17 HB2 -0.00 0.11 0.22 -0.04 1.87 2.15 1smzA11 LYS 17 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 1smzA11 LYS 17 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1smzA11 LYS 17 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 1smzA11 LYS 17 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1smzA11 LYS 17 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 1smzA11 LYS 17 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1smzA11 LYS 17 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1smzA11 ALA 18 H -0.00 0.45 -0.03 -0.55 8.40 8.27 1smzA11 ALA 18 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1smzA11 ALA 18 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1smzA11 LEU 19 H -0.00 0.53 -0.48 -0.55 8.37 7.87 1smzA11 LEU 19 HA 0.00 -0.03 0.47 -0.75 4.35 4.04 1smzA11 LEU 19 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1smzA11 LEU 19 HB3 0.00 0.22 0.28 -0.04 1.64 2.10 1smzA11 LEU 19 HG 0.00 -0.10 -0.09 -0.04 1.64 1.42 1smzA11 LEU 19 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1smzA11 LEU 19 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 1smzA11 ALA 20 H 0.00 0.49 -0.08 -0.55 8.40 8.26 1smzA11 ALA 20 HA 0.00 0.01 0.33 -0.75 4.34 3.93 1smzA11 ALA 20 HB3 0.00 0.04 0.12 -0.04 1.41 1.52 1smzA11 ALA 21 H -0.00 0.24 -0.92 -0.55 8.40 7.18 1smzA11 ALA 21 HA -0.00 0.10 0.68 -0.75 4.34 4.36 1smzA11 ALA 21 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1smzA11 LEU 22 H -0.00 0.47 0.21 -0.55 8.37 8.51 1smzA11 LEU 22 HA -0.00 0.01 0.56 -0.75 4.35 4.17 1smzA11 LEU 22 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1smzA11 LEU 22 HB3 -0.00 0.08 0.16 -0.04 1.64 1.84 1smzA11 LEU 22 HG 0.00 0.17 0.18 -0.04 1.64 1.95 1smzA11 LEU 22 HD13 0.00 -0.02 -0.28 -0.04 0.93 0.59 1smzA11 LEU 22 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1smzA11 ALA 23 H 0.00 0.89 -0.10 -0.55 8.40 8.64 1smzA11 ALA 23 HA 0.00 0.07 0.50 -0.75 4.34 4.16 1smzA11 ALA 23 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 1smzA11 LYS 24 H 0.00 0.15 -0.74 -0.55 8.42 7.27 1smzA11 LYS 24 HA 0.00 0.10 0.59 -0.75 4.32 4.25 1smzA11 LYS 24 HB2 0.00 -0.05 0.12 -0.04 1.87 1.89 1smzA11 LYS 24 HB3 -0.00 0.23 0.33 -0.04 1.79 2.31 1smzA11 LYS 24 HG2 -0.00 0.08 0.14 -0.04 1.46 1.64 1smzA11 LYS 24 HG3 -0.00 -0.05 -0.31 -0.04 1.46 1.06 1smzA11 LYS 24 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1smzA11 LYS 24 HD3 -0.00 -0.04 0.08 -0.04 1.68 1.68 1smzA11 LYS 24 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1smzA11 LYS 24 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1smzA11 LYS 25 H -0.00 0.48 0.04 -0.55 8.42 8.38 1smzA11 LYS 25 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1smzA11 LYS 25 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.85 1smzA11 LYS 25 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 1smzA11 LYS 25 HG2 -0.00 0.10 0.22 -0.04 1.46 1.74 1smzA11 LYS 25 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 1smzA11 LYS 25 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1smzA11 LYS 25 HD3 -0.00 -0.04 0.12 -0.04 1.68 1.71 1smzA11 LYS 25 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1smzA11 LYS 25 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1smzA11 ILE 26 H 0.00 0.36 -0.15 -0.55 8.25 7.91 1smzA11 ILE 26 HA 0.00 -0.01 0.30 -0.75 4.18 3.72 1smzA11 ILE 26 HB 0.00 -0.04 0.05 -0.04 1.89 1.85 1smzA11 ILE 26 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1smzA11 ILE 26 HG13 0.00 -0.11 -0.12 -0.04 1.21 0.94 1smzA11 ILE 26 HG23 0.00 0.03 0.08 -0.04 0.93 0.99 1smzA11 ILE 26 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.63 1smzA11 LEU 27 H 0.00 0.11 -1.37 -0.55 8.37 6.57 1smzA11 LEU 27 HA 0.00 0.08 0.57 -0.75 4.35 4.25 1smzA11 LEU 27 HB2 0.00 0.25 0.07 -0.04 1.64 1.92 1smzA11 LEU 27 HB3 0.00 0.05 0.16 -0.04 1.64 1.81 1smzA11 LEU 27 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 1smzA11 LEU 27 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1smzA11 LEU 27 HD23 0.00 -0.03 0.04 -0.04 0.89 0.87