============================================================================= 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 -13.654 15.825 6.196 -99.200 -91.000 TRP6 2 1.020 -13.846 14.525 8.142 -99.200 -91.000 TYR 9 0.840 -14.087 15.345 -8.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA4 GLY 1 HA2 0.07 -0.10 0.10 -0.51 4.01 3.57 1smzA4 GLY 1 HA3 0.08 0.04 0.19 -0.51 4.01 3.82 1smzA4 TRP 2 H 0.17 0.07 -0.00 -0.55 7.97 7.66 1smzA4 TRP 2 HA -0.02 0.08 0.48 -0.75 4.62 4.42 1smzA4 TRP 2 HB2 -0.01 0.12 -0.34 -0.04 3.23 2.96 1smzA4 TRP 2 HB3 -0.01 -0.02 0.13 -0.04 3.23 3.30 1smzA4 TRP 2 HD1 -0.01 0.10 0.14 -0.04 7.22 7.41 1smzA4 TRP 2 HE1 -0.01 -0.01 0.03 -0.04 10.20 10.17 1smzA4 TRP 2 HE3 -0.00 -0.01 0.09 -0.04 7.59 7.63 1smzA4 TRP 2 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.41 1smzA4 TRP 2 HZ3 -0.00 -0.01 0.03 -0.04 7.13 7.11 1smzA4 TRP 2 HH2 -0.00 0.00 0.01 -0.04 7.19 7.16 1smzA4 THR 3 H -0.02 0.05 0.14 -0.55 8.28 7.90 1smzA4 THR 3 HA -0.15 0.24 0.50 -0.75 4.39 4.23 1smzA4 THR 3 HB 0.05 0.27 -0.17 -0.04 4.32 4.43 1smzA4 THR 3 HG23 0.03 -0.00 0.02 -0.04 1.22 1.22 1smzA4 LEU 4 H -0.03 0.27 0.16 -0.55 8.37 8.23 1smzA4 LEU 4 HA -0.04 0.10 0.38 -0.75 4.35 4.03 1smzA4 LEU 4 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1smzA4 LEU 4 HB3 -0.00 0.07 0.01 -0.04 1.64 1.69 1smzA4 LEU 4 HG -0.01 0.06 0.04 -0.04 1.64 1.68 1smzA4 LEU 4 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1smzA4 LEU 4 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 1smzA4 ASN 5 H 0.01 0.00 -0.49 -0.55 8.53 7.50 1smzA4 ASN 5 HA 0.06 0.14 0.35 -0.75 4.76 4.56 1smzA4 ASN 5 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 1smzA4 ASN 5 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 1smzA4 ASN 5 HD21 0.09 -0.00 -0.10 -0.04 7.03 6.97 1smzA4 ASN 5 HD22 0.16 0.04 -0.01 -0.04 7.74 7.88 1smzA4 SER 6 H -0.04 0.19 -0.20 -0.55 8.46 7.86 1smzA4 SER 6 HA -0.12 0.11 0.35 -0.75 4.49 4.08 1smzA4 SER 6 HB2 -0.09 0.06 0.15 -0.04 3.95 4.03 1smzA4 SER 6 HB3 -0.09 0.04 -0.06 -0.04 3.93 3.78 1smzA4 ALA 7 H -0.07 0.28 -0.08 -0.55 8.40 7.98 1smzA4 ALA 7 HA -0.06 -0.03 0.28 -0.75 4.34 3.78 1smzA4 ALA 7 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1smzA4 GLY 8 H -0.02 0.08 -1.05 -0.55 8.43 6.89 1smzA4 GLY 8 HA2 0.07 -0.01 0.34 -0.51 4.01 3.91 1smzA4 GLY 8 HA3 0.15 0.07 0.30 -0.51 4.01 4.03 1smzA4 TYR 9 H -0.15 0.29 -0.12 -0.55 8.29 7.76 1smzA4 TYR 9 HA -0.00 0.10 0.57 -0.75 4.56 4.48 1smzA4 TYR 9 HB2 -0.00 -0.04 0.22 -0.04 3.06 3.20 1smzA4 TYR 9 HB3 -0.00 0.12 -0.20 -0.04 2.98 2.86 1smzA4 TYR 9 HD2 0.00 -0.06 -0.02 -0.04 7.15 7.04 1smzA4 TYR 9 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1smzA4 LEU 10 H -0.16 0.43 0.07 -0.55 8.37 8.17 1smzA4 LEU 10 HA -0.14 0.08 0.88 -0.75 4.35 4.41 1smzA4 LEU 10 HB2 -0.25 0.22 0.19 -0.04 1.64 1.76 1smzA4 LEU 10 HB3 -0.17 -0.05 0.20 -0.04 1.64 1.58 1smzA4 LEU 10 HG -0.68 0.14 -0.21 -0.04 1.64 0.84 1smzA4 LEU 10 HD13 -1.19 -0.07 -0.06 -0.04 0.93 -0.43 1smzA4 LEU 10 HD23 -0.21 -0.00 0.00 -0.04 0.89 0.64 1smzA4 LEU 11 H -0.04 0.16 0.02 -0.55 8.37 7.95 1smzA4 LEU 11 HA -0.04 0.25 0.88 -0.75 4.35 4.68 1smzA4 LEU 11 HB2 -0.04 0.04 0.10 -0.04 1.64 1.69 1smzA4 LEU 11 HB3 -0.04 0.04 0.10 -0.04 1.64 1.70 1smzA4 LEU 11 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 1smzA4 LEU 11 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1smzA4 LEU 11 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 1smzA4 GLY 12 H -0.01 -0.08 -0.03 -0.55 8.43 7.76 1smzA4 GLY 12 HA2 -0.00 0.19 0.83 -0.51 4.01 4.51 1smzA4 GLY 12 HA3 0.00 0.20 0.23 -0.51 4.01 3.94 1smzA4 LYS 13 H 0.01 0.09 0.04 -0.55 8.42 8.00 1smzA4 LYS 13 HA 0.02 0.12 0.33 -0.75 4.32 4.04 1smzA4 LYS 13 HB2 0.02 0.07 0.20 -0.04 1.87 2.12 1smzA4 LYS 13 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1smzA4 LYS 13 HG2 0.06 0.01 0.11 -0.04 1.46 1.59 1smzA4 LYS 13 HG3 0.08 -0.06 0.11 -0.04 1.46 1.54 1smzA4 LYS 13 HD2 0.30 0.20 0.18 -0.04 1.69 2.33 1smzA4 LYS 13 HD3 0.15 -0.02 0.10 -0.04 1.68 1.86 1smzA4 LYS 13 HE2 0.11 0.00 0.05 -0.04 2.99 3.11 1smzA4 LYS 13 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 1smzA4 ILE 14 H -0.01 -0.21 -0.86 -0.55 8.25 6.62 1smzA4 ILE 14 HA -0.00 0.28 0.95 -0.75 4.18 4.66 1smzA4 ILE 14 HB -0.01 0.04 -0.07 -0.04 1.89 1.81 1smzA4 ILE 14 HG12 -0.03 -0.20 -0.11 -0.04 1.49 1.11 1smzA4 ILE 14 HG13 -0.03 0.13 -0.01 -0.04 1.21 1.25 1smzA4 ILE 14 HG23 -0.00 0.05 -0.06 -0.04 0.93 0.87 1smzA4 ILE 14 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.66 1smzA4 ASN 15 H -0.02 0.08 -0.25 -0.55 8.53 7.80 1smzA4 ASN 15 HA -0.01 0.07 0.31 -0.75 4.76 4.38 1smzA4 ASN 15 HB2 -0.02 -0.11 -0.17 -0.04 2.88 2.55 1smzA4 ASN 15 HB3 -0.01 0.17 0.00 -0.04 2.79 2.91 1smzA4 ASN 15 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1smzA4 ASN 15 HD22 -0.02 0.02 0.09 -0.04 7.74 7.78 1smzA4 LEU 16 H -0.00 0.32 -0.24 -0.55 8.37 7.90 1smzA4 LEU 16 HA -0.00 0.07 0.51 -0.75 4.35 4.17 1smzA4 LEU 16 HB2 0.00 -0.27 0.16 -0.04 1.64 1.49 1smzA4 LEU 16 HB3 0.00 0.10 -0.12 -0.04 1.64 1.59 1smzA4 LEU 16 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 1smzA4 LEU 16 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1smzA4 LEU 16 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1smzA4 LYS 17 H 0.00 0.27 -0.49 -0.55 8.42 7.65 1smzA4 LYS 17 HA 0.00 0.08 0.53 -0.75 4.32 4.18 1smzA4 LYS 17 HB2 0.00 0.06 0.24 -0.04 1.87 2.14 1smzA4 LYS 17 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1smzA4 LYS 17 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1smzA4 LYS 17 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 1smzA4 LYS 17 HD2 0.01 0.08 0.13 -0.04 1.69 1.87 1smzA4 LYS 17 HD3 0.01 -0.04 0.15 -0.04 1.68 1.76 1smzA4 LYS 17 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1smzA4 LYS 17 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1smzA4 ALA 18 H -0.00 0.62 0.02 -0.55 8.40 8.49 1smzA4 ALA 18 HA 0.00 0.08 0.46 -0.75 4.34 4.13 1smzA4 ALA 18 HB3 -0.00 0.01 0.05 -0.04 1.41 1.44 1smzA4 LEU 19 H -0.00 0.34 -0.48 -0.55 8.37 7.68 1smzA4 LEU 19 HA -0.00 0.02 0.46 -0.75 4.35 4.07 1smzA4 LEU 19 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 1smzA4 LEU 19 HB3 -0.00 0.09 0.21 -0.04 1.64 1.90 1smzA4 LEU 19 HG -0.00 -0.08 -0.03 -0.04 1.64 1.49 1smzA4 LEU 19 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 1smzA4 LEU 19 HD23 0.00 0.03 -0.29 -0.04 0.89 0.59 1smzA4 ALA 20 H 0.00 0.40 -0.37 -0.55 8.40 7.89 1smzA4 ALA 20 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1smzA4 ALA 20 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1smzA4 ALA 21 H 0.00 0.28 -0.71 -0.55 8.40 7.43 1smzA4 ALA 21 HA 0.00 0.13 0.67 -0.75 4.34 4.39 1smzA4 ALA 21 HB3 0.00 0.06 0.10 -0.04 1.41 1.52 1smzA4 LEU 22 H 0.00 0.37 0.04 -0.55 8.37 8.23 1smzA4 LEU 22 HA 0.00 0.09 0.63 -0.75 4.35 4.32 1smzA4 LEU 22 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.69 1smzA4 LEU 22 HB3 -0.00 0.07 0.13 -0.04 1.64 1.80 1smzA4 LEU 22 HG -0.00 0.18 0.21 -0.04 1.64 1.98 1smzA4 LEU 22 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1smzA4 LEU 22 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1smzA4 ALA 23 H 0.00 0.80 -0.01 -0.55 8.40 8.64 1smzA4 ALA 23 HA -0.00 0.06 0.60 -0.75 4.34 4.24 1smzA4 ALA 23 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1smzA4 LYS 24 H 0.00 0.11 -0.64 -0.55 8.42 7.34 1smzA4 LYS 24 HA 0.00 0.11 0.61 -0.75 4.32 4.28 1smzA4 LYS 24 HB2 0.00 0.07 0.26 -0.04 1.87 2.16 1smzA4 LYS 24 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1smzA4 LYS 24 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1smzA4 LYS 24 HG3 0.00 -0.07 0.07 -0.04 1.46 1.42 1smzA4 LYS 24 HD2 0.00 0.01 0.10 -0.04 1.69 1.75 1smzA4 LYS 24 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1smzA4 LYS 24 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1smzA4 LYS 24 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1smzA4 LYS 25 H 0.00 0.13 -0.38 -0.55 8.42 7.62 1smzA4 LYS 25 HA 0.00 0.11 0.54 -0.75 4.32 4.21 1smzA4 LYS 25 HB2 0.00 -0.04 0.08 -0.04 1.87 1.86 1smzA4 LYS 25 HB3 0.00 0.20 0.20 -0.04 1.79 2.15 1smzA4 LYS 25 HG2 0.00 0.18 0.19 -0.04 1.46 1.79 1smzA4 LYS 25 HG3 0.00 0.01 -0.29 -0.04 1.46 1.14 1smzA4 LYS 25 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 1smzA4 LYS 25 HD3 0.00 -0.04 0.08 -0.04 1.68 1.67 1smzA4 LYS 25 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1smzA4 LYS 25 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1smzA4 ILE 26 H 0.00 0.32 -0.09 -0.55 8.25 7.93 1smzA4 ILE 26 HA 0.00 0.11 0.54 -0.75 4.18 4.08 1smzA4 ILE 26 HB -0.00 -0.03 0.05 -0.04 1.89 1.87 1smzA4 ILE 26 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 1smzA4 ILE 26 HG13 -0.00 0.04 0.23 -0.04 1.21 1.44 1smzA4 ILE 26 HG23 -0.00 0.02 0.04 -0.04 0.93 0.95 1smzA4 ILE 26 HD13 -0.00 -0.00 -0.22 -0.04 0.88 0.62 1smzA4 LEU 27 H 0.00 0.14 -0.57 -0.55 8.37 7.39 1smzA4 LEU 27 HA 0.00 0.23 0.22 -0.75 4.35 4.04 1smzA4 LEU 27 HB2 0.00 -0.07 0.02 -0.04 1.64 1.55 1smzA4 LEU 27 HB3 0.00 0.19 -0.33 -0.04 1.64 1.46 1smzA4 LEU 27 HG 0.00 0.18 0.04 -0.04 1.64 1.82 1smzA4 LEU 27 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1smzA4 LEU 27 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71