============================================================================= 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 -19.589 20.979 -0.685 -99.200 -91.000 TRP6 2 1.020 -18.791 20.509 -2.843 -99.200 -91.000 TYR 9 0.840 -13.669 11.845 -6.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA13 GLY 1 HA2 0.16 0.05 0.15 -0.51 4.01 3.86 1smzA13 GLY 1 HA3 0.14 -0.07 0.20 -0.51 4.01 3.77 1smzA13 TRP 2 H 0.25 0.15 -0.03 -0.55 7.97 7.79 1smzA13 TRP 2 HA 0.02 0.22 0.93 -0.75 4.62 5.02 1smzA13 TRP 2 HB2 0.01 0.00 -0.05 -0.04 3.23 3.15 1smzA13 TRP 2 HB3 0.01 -0.00 0.23 -0.04 3.23 3.42 1smzA13 TRP 2 HD1 0.00 -0.01 0.05 -0.04 7.22 7.23 1smzA13 TRP 2 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 1smzA13 TRP 2 HE3 0.02 0.25 0.06 -0.04 7.59 7.89 1smzA13 TRP 2 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 1smzA13 TRP 2 HZ3 0.02 0.02 0.03 -0.04 7.13 7.16 1smzA13 TRP 2 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 1smzA13 THR 3 H -0.02 0.13 -0.12 -0.55 8.28 7.72 1smzA13 THR 3 HA -0.10 0.23 0.53 -0.75 4.39 4.29 1smzA13 THR 3 HB 0.04 0.19 -0.19 -0.04 4.32 4.32 1smzA13 THR 3 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 1smzA13 LEU 4 H -0.03 0.25 0.15 -0.55 8.37 8.20 1smzA13 LEU 4 HA -0.06 0.07 0.38 -0.75 4.35 3.99 1smzA13 LEU 4 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1smzA13 LEU 4 HB3 -0.01 0.07 0.02 -0.04 1.64 1.67 1smzA13 LEU 4 HG -0.02 0.06 0.04 -0.04 1.64 1.68 1smzA13 LEU 4 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 1smzA13 LEU 4 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1smzA13 ASN 5 H 0.00 -0.02 -0.60 -0.55 8.53 7.37 1smzA13 ASN 5 HA 0.04 0.10 0.32 -0.75 4.76 4.47 1smzA13 ASN 5 HB2 0.05 -0.13 -0.02 -0.04 2.88 2.74 1smzA13 ASN 5 HB3 0.09 0.19 -0.15 -0.04 2.79 2.87 1smzA13 ASN 5 HD21 0.07 0.28 -0.02 -0.04 7.03 7.31 1smzA13 ASN 5 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 1smzA13 SER 6 H -0.04 0.24 -0.20 -0.55 8.46 7.91 1smzA13 SER 6 HA 0.05 0.13 0.35 -0.75 4.49 4.27 1smzA13 SER 6 HB2 -0.27 0.19 0.19 -0.04 3.95 4.02 1smzA13 SER 6 HB3 -0.28 -0.04 -0.01 -0.04 3.93 3.56 1smzA13 ALA 7 H -0.12 0.24 -0.09 -0.55 8.40 7.88 1smzA13 ALA 7 HA -0.15 -0.11 0.41 -0.75 4.34 3.74 1smzA13 ALA 7 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1smzA13 GLY 8 H 0.01 0.21 -1.06 -0.55 8.43 7.05 1smzA13 GLY 8 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 1smzA13 GLY 8 HA3 0.11 0.17 0.34 -0.51 4.01 4.12 1smzA13 TYR 9 H 0.13 0.47 -0.24 -0.55 8.29 8.10 1smzA13 TYR 9 HA -0.01 0.15 0.86 -0.75 4.56 4.80 1smzA13 TYR 9 HB2 -0.00 -0.02 0.18 -0.04 3.06 3.17 1smzA13 TYR 9 HB3 -0.00 0.02 -0.10 -0.04 2.98 2.85 1smzA13 TYR 9 HD2 0.00 0.01 0.08 -0.04 7.15 7.20 1smzA13 TYR 9 HE2 0.02 -0.01 0.01 -0.04 6.85 6.82 1smzA13 LEU 10 H -0.17 0.34 -0.03 -0.55 8.37 7.96 1smzA13 LEU 10 HA -0.28 0.21 1.00 -0.75 4.35 4.52 1smzA13 LEU 10 HB2 -0.31 0.09 -0.12 -0.04 1.64 1.25 1smzA13 LEU 10 HB3 -0.22 -0.05 -0.07 -0.04 1.64 1.26 1smzA13 LEU 10 HG -0.32 -0.03 0.03 -0.04 1.64 1.28 1smzA13 LEU 10 HD13 -1.36 0.07 -0.20 -0.04 0.93 -0.61 1smzA13 LEU 10 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.50 1smzA13 LEU 11 H -0.10 0.42 0.28 -0.55 8.37 8.42 1smzA13 LEU 11 HA -0.07 0.01 0.38 -0.75 4.35 3.92 1smzA13 LEU 11 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 1smzA13 LEU 11 HB3 -0.06 -0.00 0.18 -0.04 1.64 1.73 1smzA13 LEU 11 HG -0.03 -0.14 0.05 -0.04 1.64 1.48 1smzA13 LEU 11 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.65 1smzA13 LEU 11 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 1smzA13 GLY 12 H -0.04 0.14 -0.41 -0.55 8.43 7.58 1smzA13 GLY 12 HA2 -0.02 0.07 0.31 -0.51 4.01 3.87 1smzA13 GLY 12 HA3 -0.01 0.09 0.17 -0.51 4.01 3.75 1smzA13 LYS 13 H -0.05 0.11 -0.23 -0.55 8.42 7.69 1smzA13 LYS 13 HA -0.02 0.05 0.36 -0.75 4.32 3.96 1smzA13 LYS 13 HB2 -0.08 0.02 0.24 -0.04 1.87 2.01 1smzA13 LYS 13 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.77 1smzA13 LYS 13 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1smzA13 LYS 13 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.47 1smzA13 LYS 13 HD2 -0.14 0.03 0.19 -0.04 1.69 1.72 1smzA13 LYS 13 HD3 -0.03 -0.05 0.07 -0.04 1.68 1.64 1smzA13 LYS 13 HE2 0.08 -0.04 0.07 -0.04 2.99 3.06 1smzA13 LYS 13 HE3 0.17 0.08 0.11 -0.04 2.99 3.30 1smzA13 ILE 14 H -0.06 0.57 -0.01 -0.55 8.25 8.19 1smzA13 ILE 14 HA -0.03 0.04 0.44 -0.75 4.18 3.87 1smzA13 ILE 14 HB -0.04 -0.01 -0.01 -0.04 1.89 1.78 1smzA13 ILE 14 HG12 -0.09 -0.00 -0.19 -0.04 1.49 1.17 1smzA13 ILE 14 HG13 -0.06 0.11 0.12 -0.04 1.21 1.33 1smzA13 ILE 14 HG23 -0.05 -0.00 0.01 -0.04 0.93 0.84 1smzA13 ILE 14 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1smzA13 ASN 15 H -0.04 0.86 -0.00 -0.55 8.53 8.81 1smzA13 ASN 15 HA -0.02 -0.09 0.35 -0.75 4.76 4.24 1smzA13 ASN 15 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.91 1smzA13 ASN 15 HB3 -0.02 0.07 0.16 -0.04 2.79 2.96 1smzA13 ASN 15 HD21 -0.02 -0.04 0.07 -0.04 7.03 7.00 1smzA13 ASN 15 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1smzA13 LEU 16 H -0.02 0.42 -0.89 -0.55 8.37 7.33 1smzA13 LEU 16 HA -0.01 -0.03 0.47 -0.75 4.35 4.02 1smzA13 LEU 16 HB2 -0.01 0.21 0.28 -0.04 1.64 2.07 1smzA13 LEU 16 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1smzA13 LEU 16 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 1smzA13 LEU 16 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 1smzA13 LEU 16 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1smzA13 LYS 17 H -0.02 0.72 0.07 -0.55 8.42 8.64 1smzA13 LYS 17 HA -0.01 0.08 0.62 -0.75 4.32 4.26 1smzA13 LYS 17 HB2 -0.02 0.13 0.27 -0.04 1.87 2.22 1smzA13 LYS 17 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1smzA13 LYS 17 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 1smzA13 LYS 17 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1smzA13 LYS 17 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 1smzA13 LYS 17 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1smzA13 LYS 17 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1smzA13 LYS 17 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1smzA13 ALA 18 H -0.02 0.43 0.02 -0.55 8.40 8.28 1smzA13 ALA 18 HA -0.01 0.08 0.48 -0.75 4.34 4.13 1smzA13 ALA 18 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1smzA13 LEU 19 H -0.01 0.50 -0.40 -0.55 8.37 7.91 1smzA13 LEU 19 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 1smzA13 LEU 19 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1smzA13 LEU 19 HB3 -0.01 0.14 0.28 -0.04 1.64 2.00 1smzA13 LEU 19 HG -0.01 -0.10 -0.03 -0.04 1.64 1.46 1smzA13 LEU 19 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1smzA13 LEU 19 HD23 -0.00 0.02 -0.28 -0.04 0.89 0.59 1smzA13 ALA 20 H -0.01 0.40 -0.33 -0.55 8.40 7.92 1smzA13 ALA 20 HA -0.00 0.03 0.38 -0.75 4.34 4.00 1smzA13 ALA 20 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1smzA13 ALA 21 H -0.01 0.26 -0.72 -0.55 8.40 7.39 1smzA13 ALA 21 HA -0.00 0.13 0.68 -0.75 4.34 4.40 1smzA13 ALA 21 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1smzA13 LEU 22 H -0.01 0.36 0.04 -0.55 8.37 8.22 1smzA13 LEU 22 HA -0.01 0.08 0.63 -0.75 4.35 4.31 1smzA13 LEU 22 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.68 1smzA13 LEU 22 HB3 -0.01 0.07 0.14 -0.04 1.64 1.80 1smzA13 LEU 22 HG -0.01 0.19 0.21 -0.04 1.64 2.00 1smzA13 LEU 22 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1smzA13 LEU 22 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1smzA13 ALA 23 H -0.00 0.79 -0.01 -0.55 8.40 8.64 1smzA13 ALA 23 HA -0.00 0.06 0.58 -0.75 4.34 4.23 1smzA13 ALA 23 HB3 -0.00 0.05 0.02 -0.04 1.41 1.44 1smzA13 LYS 24 H -0.00 0.11 -0.64 -0.55 8.42 7.33 1smzA13 LYS 24 HA -0.00 0.12 0.56 -0.75 4.32 4.24 1smzA13 LYS 24 HB2 -0.00 0.05 0.25 -0.04 1.87 2.12 1smzA13 LYS 24 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 1smzA13 LYS 24 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 1smzA13 LYS 24 HG3 -0.00 -0.09 0.08 -0.04 1.46 1.41 1smzA13 LYS 24 HD2 -0.00 0.06 0.11 -0.04 1.69 1.82 1smzA13 LYS 24 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1smzA13 LYS 24 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 1smzA13 LYS 24 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1smzA13 LYS 25 H -0.00 0.13 -0.43 -0.55 8.42 7.56 1smzA13 LYS 25 HA -0.00 0.13 0.58 -0.75 4.32 4.27 1smzA13 LYS 25 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 1smzA13 LYS 25 HB3 -0.00 0.15 0.17 -0.04 1.79 2.07 1smzA13 LYS 25 HG2 -0.00 0.20 0.15 -0.04 1.46 1.76 1smzA13 LYS 25 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.10 1smzA13 LYS 25 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1smzA13 LYS 25 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.70 1smzA13 LYS 25 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1smzA13 LYS 25 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1smzA13 ILE 26 H -0.00 0.33 -0.13 -0.55 8.25 7.90 1smzA13 ILE 26 HA -0.00 0.02 0.37 -0.75 4.18 3.81 1smzA13 ILE 26 HB -0.00 -0.05 0.09 -0.04 1.89 1.88 1smzA13 ILE 26 HG12 -0.00 -0.07 0.07 -0.04 1.49 1.45 1smzA13 ILE 26 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.20 1smzA13 ILE 26 HG23 -0.00 0.07 0.08 -0.04 0.93 1.04 1smzA13 ILE 26 HD13 -0.00 0.02 -0.21 -0.04 0.88 0.65 1smzA13 LEU 27 H -0.00 0.12 -1.12 -0.55 8.37 6.82 1smzA13 LEU 27 HA -0.00 0.18 0.69 -0.75 4.35 4.46 1smzA13 LEU 27 HB2 -0.00 0.22 -0.02 -0.04 1.64 1.80 1smzA13 LEU 27 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 1smzA13 LEU 27 HG -0.00 0.02 0.00 -0.04 1.64 1.63 1smzA13 LEU 27 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1smzA13 LEU 27 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84