============================================================================= 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 -14.344 25.240 5.504 -99.200 -91.000 TRP6 2 1.020 -13.271 26.633 3.949 -99.200 -91.000 TYR 9 0.840 -11.657 8.868 -4.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA16 GLY 1 HA2 0.20 -0.13 0.20 -0.51 4.01 3.76 1smzA16 GLY 1 HA3 0.19 0.01 0.13 -0.51 4.01 3.83 1smzA16 TRP 2 H 0.25 0.04 0.08 -0.55 7.97 7.79 1smzA16 TRP 2 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 1smzA16 TRP 2 HB2 0.00 0.15 -0.39 -0.04 3.23 2.95 1smzA16 TRP 2 HB3 0.00 -0.01 0.29 -0.04 3.23 3.48 1smzA16 TRP 2 HD1 0.00 -0.01 0.01 -0.04 7.22 7.18 1smzA16 TRP 2 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.16 1smzA16 TRP 2 HE3 0.00 -0.09 -0.09 -0.04 7.59 7.37 1smzA16 TRP 2 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1smzA16 TRP 2 HZ3 -0.00 0.00 -0.00 -0.04 7.13 7.09 1smzA16 TRP 2 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1smzA16 THR 3 H -0.04 0.22 0.18 -0.55 8.28 8.09 1smzA16 THR 3 HA 0.04 0.17 0.57 -0.75 4.39 4.42 1smzA16 THR 3 HB 0.07 0.28 -0.08 -0.04 4.32 4.55 1smzA16 THR 3 HG23 0.05 0.00 -0.27 -0.04 1.22 0.96 1smzA16 LEU 4 H 0.01 -0.01 0.22 -0.55 8.37 8.05 1smzA16 LEU 4 HA -0.02 0.23 0.84 -0.75 4.35 4.65 1smzA16 LEU 4 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1smzA16 LEU 4 HB3 -0.02 0.07 0.02 -0.04 1.64 1.68 1smzA16 LEU 4 HG -0.03 0.06 -0.07 -0.04 1.64 1.55 1smzA16 LEU 4 HD13 -0.08 0.04 0.02 -0.04 0.93 0.87 1smzA16 LEU 4 HD23 -0.03 0.02 -0.33 -0.04 0.89 0.51 1smzA16 ASN 5 H 0.02 0.11 0.21 -0.55 8.53 8.32 1smzA16 ASN 5 HA 0.02 0.18 0.45 -0.75 4.76 4.66 1smzA16 ASN 5 HB2 0.02 -0.03 0.17 -0.04 2.88 3.00 1smzA16 ASN 5 HB3 0.02 0.08 -0.03 -0.04 2.79 2.82 1smzA16 ASN 5 HD21 0.01 -0.01 0.04 -0.04 7.03 7.04 1smzA16 ASN 5 HD22 0.01 0.05 0.03 -0.04 7.74 7.78 1smzA16 SER 6 H 0.03 -0.12 -0.30 -0.55 8.46 7.51 1smzA16 SER 6 HA 0.06 0.27 0.66 -0.75 4.49 4.72 1smzA16 SER 6 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 1smzA16 SER 6 HB3 0.04 0.01 -0.05 -0.04 3.93 3.89 1smzA16 ALA 7 H 0.02 0.06 -0.23 -0.55 8.40 7.70 1smzA16 ALA 7 HA -0.00 0.10 0.41 -0.75 4.34 4.10 1smzA16 ALA 7 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.36 1smzA16 GLY 8 H 0.04 0.06 -0.96 -0.55 8.43 7.02 1smzA16 GLY 8 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1smzA16 GLY 8 HA3 0.04 0.10 0.24 -0.51 4.01 3.89 1smzA16 TYR 9 H 0.12 0.22 -0.59 -0.55 8.29 7.50 1smzA16 TYR 9 HA -0.01 0.21 0.90 -0.75 4.56 4.92 1smzA16 TYR 9 HB2 -0.00 0.04 -0.02 -0.04 3.06 3.03 1smzA16 TYR 9 HB3 -0.00 0.13 0.03 -0.04 2.98 3.09 1smzA16 TYR 9 HD2 -0.00 0.03 0.04 -0.04 7.15 7.18 1smzA16 TYR 9 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1smzA16 LEU 10 H -0.04 0.14 -0.18 -0.55 8.37 7.75 1smzA16 LEU 10 HA -0.33 0.19 0.93 -0.75 4.35 4.38 1smzA16 LEU 10 HB2 -0.06 0.00 0.09 -0.04 1.64 1.64 1smzA16 LEU 10 HB3 -0.09 -0.02 0.18 -0.04 1.64 1.67 1smzA16 LEU 10 HG -0.07 0.02 -0.00 -0.04 1.64 1.55 1smzA16 LEU 10 HD13 -0.31 0.02 0.06 -0.04 0.93 0.66 1smzA16 LEU 10 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.64 1smzA16 LEU 11 H -0.06 0.21 -0.23 -0.55 8.37 7.74 1smzA16 LEU 11 HA -0.05 0.08 0.61 -0.75 4.35 4.24 1smzA16 LEU 11 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1smzA16 LEU 11 HB3 -0.03 0.27 0.09 -0.04 1.64 1.93 1smzA16 LEU 11 HG -0.02 -0.03 -0.27 -0.04 1.64 1.27 1smzA16 LEU 11 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1smzA16 LEU 11 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1smzA16 GLY 12 H -0.08 0.14 -0.28 -0.55 8.43 7.67 1smzA16 GLY 12 HA2 -0.03 0.11 0.31 -0.51 4.01 3.89 1smzA16 GLY 12 HA3 -0.05 0.12 0.21 -0.51 4.01 3.78 1smzA16 LYS 13 H -0.11 0.13 -0.19 -0.55 8.42 7.70 1smzA16 LYS 13 HA -0.05 0.09 0.32 -0.75 4.32 3.93 1smzA16 LYS 13 HB2 -0.09 0.05 0.11 -0.04 1.87 1.90 1smzA16 LYS 13 HB3 -0.05 0.05 0.00 -0.04 1.79 1.74 1smzA16 LYS 13 HG2 -0.06 0.03 0.04 -0.04 1.46 1.43 1smzA16 LYS 13 HG3 -0.12 -0.03 0.06 -0.04 1.46 1.34 1smzA16 LYS 13 HD2 -0.14 0.01 0.05 -0.04 1.69 1.58 1smzA16 LYS 13 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 1smzA16 LYS 13 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1smzA16 LYS 13 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1smzA16 ILE 14 H -0.05 0.27 -0.18 -0.55 8.25 7.74 1smzA16 ILE 14 HA -0.03 0.06 0.43 -0.75 4.18 3.89 1smzA16 ILE 14 HB -0.03 0.00 0.02 -0.04 1.89 1.84 1smzA16 ILE 14 HG12 -0.05 0.23 0.21 -0.04 1.49 1.84 1smzA16 ILE 14 HG13 -0.05 -0.05 0.09 -0.04 1.21 1.16 1smzA16 ILE 14 HG23 -0.03 0.00 0.06 -0.04 0.93 0.92 1smzA16 ILE 14 HD13 -0.04 -0.01 0.07 -0.04 0.88 0.85 1smzA16 ASN 15 H -0.04 0.77 -0.07 -0.55 8.53 8.65 1smzA16 ASN 15 HA -0.02 -0.08 0.35 -0.75 4.76 4.26 1smzA16 ASN 15 HB2 -0.03 0.01 0.12 -0.04 2.88 2.94 1smzA16 ASN 15 HB3 -0.03 0.04 0.17 -0.04 2.79 2.93 1smzA16 ASN 15 HD21 -0.02 -0.05 0.09 -0.04 7.03 7.01 1smzA16 ASN 15 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 1smzA16 LEU 16 H -0.03 0.46 -0.84 -0.55 8.37 7.41 1smzA16 LEU 16 HA -0.02 -0.03 0.45 -0.75 4.35 4.00 1smzA16 LEU 16 HB2 -0.03 0.14 0.19 -0.04 1.64 1.90 1smzA16 LEU 16 HB3 -0.02 0.02 0.10 -0.04 1.64 1.69 1smzA16 LEU 16 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 1smzA16 LEU 16 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1smzA16 LEU 16 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1smzA16 LYS 17 H -0.02 0.74 0.04 -0.55 8.42 8.62 1smzA16 LYS 17 HA -0.01 0.08 0.64 -0.75 4.32 4.27 1smzA16 LYS 17 HB2 -0.02 0.14 0.27 -0.04 1.87 2.22 1smzA16 LYS 17 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1smzA16 LYS 17 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1smzA16 LYS 17 HG3 -0.01 0.01 0.01 -0.04 1.46 1.42 1smzA16 LYS 17 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 1smzA16 LYS 17 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1smzA16 LYS 17 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1smzA16 LYS 17 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1smzA16 ALA 18 H -0.02 0.43 0.04 -0.55 8.40 8.30 1smzA16 ALA 18 HA -0.01 0.08 0.48 -0.75 4.34 4.13 1smzA16 ALA 18 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 1smzA16 LEU 19 H -0.01 0.52 -0.39 -0.55 8.37 7.93 1smzA16 LEU 19 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 1smzA16 LEU 19 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1smzA16 LEU 19 HB3 -0.01 0.13 0.26 -0.04 1.64 1.98 1smzA16 LEU 19 HG -0.01 -0.10 -0.03 -0.04 1.64 1.46 1smzA16 LEU 19 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1smzA16 LEU 19 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.59 1smzA16 ALA 20 H -0.01 0.40 -0.34 -0.55 8.40 7.90 1smzA16 ALA 20 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1smzA16 ALA 20 HB3 -0.01 0.07 0.13 -0.04 1.41 1.56 1smzA16 ALA 21 H -0.01 0.27 -0.71 -0.55 8.40 7.41 1smzA16 ALA 21 HA -0.01 0.13 0.68 -0.75 4.34 4.38 1smzA16 ALA 21 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1smzA16 LEU 22 H -0.01 0.37 0.05 -0.55 8.37 8.24 1smzA16 LEU 22 HA -0.01 0.08 0.64 -0.75 4.35 4.31 1smzA16 LEU 22 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.69 1smzA16 LEU 22 HB3 -0.01 0.07 0.14 -0.04 1.64 1.80 1smzA16 LEU 22 HG -0.01 0.18 0.21 -0.04 1.64 1.99 1smzA16 LEU 22 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 1smzA16 LEU 22 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1smzA16 ALA 23 H -0.01 0.80 -0.00 -0.55 8.40 8.64 1smzA16 ALA 23 HA -0.00 0.08 0.58 -0.75 4.34 4.25 1smzA16 ALA 23 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1smzA16 LYS 24 H -0.01 0.12 -0.62 -0.55 8.42 7.36 1smzA16 LYS 24 HA -0.00 0.09 0.59 -0.75 4.32 4.25 1smzA16 LYS 24 HB2 -0.00 0.09 0.27 -0.04 1.87 2.19 1smzA16 LYS 24 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1smzA16 LYS 24 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 1smzA16 LYS 24 HG3 -0.00 0.05 0.08 -0.04 1.46 1.54 1smzA16 LYS 24 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1smzA16 LYS 24 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 1smzA16 LYS 24 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1smzA16 LYS 24 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1smzA16 LYS 25 H -0.00 0.15 -0.40 -0.55 8.42 7.61 1smzA16 LYS 25 HA -0.00 0.12 0.61 -0.75 4.32 4.29 1smzA16 LYS 25 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 1smzA16 LYS 25 HB3 -0.00 0.20 0.18 -0.04 1.79 2.12 1smzA16 LYS 25 HG2 -0.01 0.18 0.20 -0.04 1.46 1.79 1smzA16 LYS 25 HG3 -0.00 0.02 -0.30 -0.04 1.46 1.14 1smzA16 LYS 25 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1smzA16 LYS 25 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1smzA16 LYS 25 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1smzA16 LYS 25 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1smzA16 ILE 26 H -0.00 0.40 -0.08 -0.55 8.25 8.01 1smzA16 ILE 26 HA -0.00 0.04 0.38 -0.75 4.18 3.84 1smzA16 ILE 26 HB -0.00 -0.04 0.08 -0.04 1.89 1.88 1smzA16 ILE 26 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.46 1smzA16 ILE 26 HG13 -0.00 -0.09 0.08 -0.04 1.21 1.15 1smzA16 ILE 26 HG23 -0.00 -0.03 0.08 -0.04 0.93 0.93 1smzA16 ILE 26 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 1smzA16 LEU 27 H -0.00 0.03 -1.00 -0.55 8.37 6.85 1smzA16 LEU 27 HA -0.00 0.08 0.34 -0.75 4.35 4.01 1smzA16 LEU 27 HB2 -0.00 0.22 0.07 -0.04 1.64 1.89 1smzA16 LEU 27 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 1smzA16 LEU 27 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1smzA16 LEU 27 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1smzA16 LEU 27 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84