============================================================================= 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 -19.052 17.509 1.527 -99.200 -91.000 TRP6 2 1.020 -21.132 17.676 0.451 -99.200 -91.000 TYR 9 0.840 -13.372 13.542 -8.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA12 GLY 1 HA2 -0.07 -0.05 0.18 -0.51 4.01 3.57 1smzA12 GLY 1 HA3 -0.14 -0.08 0.15 -0.51 4.01 3.43 1smzA12 TRP 2 H 0.04 0.06 0.08 -0.55 7.97 7.60 1smzA12 TRP 2 HA -0.01 -0.05 0.35 -0.75 4.62 4.16 1smzA12 TRP 2 HB2 -0.02 0.04 0.11 -0.04 3.23 3.32 1smzA12 TRP 2 HB3 -0.02 -0.05 0.07 -0.04 3.23 3.19 1smzA12 TRP 2 HD1 -0.02 0.03 0.05 -0.04 7.22 7.24 1smzA12 TRP 2 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 1smzA12 TRP 2 HE3 -0.00 -0.14 0.11 -0.04 7.59 7.52 1smzA12 TRP 2 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 1smzA12 TRP 2 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 1smzA12 TRP 2 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 1smzA12 THR 3 H 0.43 0.02 0.18 -0.55 8.28 8.36 1smzA12 THR 3 HA 0.11 0.12 0.41 -0.75 4.39 4.28 1smzA12 THR 3 HB 0.10 -0.29 0.16 -0.04 4.32 4.24 1smzA12 THR 3 HG23 0.17 0.05 0.12 -0.04 1.22 1.52 1smzA12 LEU 4 H 0.07 0.03 0.26 -0.55 8.37 8.18 1smzA12 LEU 4 HA 0.05 0.30 0.87 -0.75 4.35 4.82 1smzA12 LEU 4 HB2 0.04 -0.02 0.12 -0.04 1.64 1.73 1smzA12 LEU 4 HB3 0.03 0.01 -0.01 -0.04 1.64 1.64 1smzA12 LEU 4 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 1smzA12 LEU 4 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1smzA12 LEU 4 HD23 0.05 0.06 -0.17 -0.04 0.89 0.79 1smzA12 ASN 5 H 0.06 -0.02 0.18 -0.55 8.53 8.20 1smzA12 ASN 5 HA 0.06 0.24 0.60 -0.75 4.76 4.90 1smzA12 ASN 5 HB2 0.06 -0.05 0.12 -0.04 2.88 2.97 1smzA12 ASN 5 HB3 0.06 0.08 0.03 -0.04 2.79 2.91 1smzA12 ASN 5 HD21 0.04 -0.11 0.11 -0.04 7.03 7.03 1smzA12 ASN 5 HD22 0.03 0.09 0.03 -0.04 7.74 7.84 1smzA12 SER 6 H 0.08 -0.04 -0.11 -0.55 8.46 7.84 1smzA12 SER 6 HA 0.21 0.21 0.52 -0.75 4.49 4.67 1smzA12 SER 6 HB2 0.08 -0.11 0.09 -0.04 3.95 3.97 1smzA12 SER 6 HB3 0.03 0.08 -0.10 -0.04 3.93 3.90 1smzA12 ALA 7 H 0.01 0.14 -0.43 -0.55 8.40 7.58 1smzA12 ALA 7 HA -0.28 0.10 0.41 -0.75 4.34 3.82 1smzA12 ALA 7 HB3 -0.04 0.12 0.01 -0.04 1.41 1.46 1smzA12 GLY 8 H 0.04 0.01 -1.28 -0.55 8.43 6.65 1smzA12 GLY 8 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 1smzA12 GLY 8 HA3 0.08 0.12 0.22 -0.51 4.01 3.92 1smzA12 TYR 9 H 0.06 0.32 -0.42 -0.55 8.29 7.70 1smzA12 TYR 9 HA -0.00 0.18 0.75 -0.75 4.56 4.73 1smzA12 TYR 9 HB2 -0.01 -0.02 0.14 -0.04 3.06 3.13 1smzA12 TYR 9 HB3 -0.00 0.04 -0.01 -0.04 2.98 2.96 1smzA12 TYR 9 HD2 -0.01 -0.04 0.07 -0.04 7.15 7.12 1smzA12 TYR 9 HE2 -0.02 -0.07 0.05 -0.04 6.85 6.76 1smzA12 LEU 10 H -0.20 0.56 -0.50 -0.55 8.37 7.68 1smzA12 LEU 10 HA -0.26 0.17 0.91 -0.75 4.35 4.42 1smzA12 LEU 10 HB2 -0.28 0.10 0.16 -0.04 1.64 1.58 1smzA12 LEU 10 HB3 -0.20 0.00 0.03 -0.04 1.64 1.44 1smzA12 LEU 10 HG -0.36 -0.01 -0.04 -0.04 1.64 1.19 1smzA12 LEU 10 HD13 -0.24 0.01 0.03 -0.04 0.93 0.69 1smzA12 LEU 10 HD23 -1.38 0.02 -0.18 -0.04 0.89 -0.69 1smzA12 LEU 11 H -0.07 0.33 -0.06 -0.55 8.37 8.02 1smzA12 LEU 11 HA -0.03 0.14 0.77 -0.75 4.35 4.47 1smzA12 LEU 11 HB2 -0.01 0.01 0.17 -0.04 1.64 1.76 1smzA12 LEU 11 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 1smzA12 LEU 11 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1smzA12 LEU 11 HD13 0.00 -0.00 0.09 -0.04 0.93 0.97 1smzA12 LEU 11 HD23 -0.01 0.04 0.05 -0.04 0.89 0.93 1smzA12 GLY 12 H -0.02 0.03 -0.73 -0.55 8.43 7.17 1smzA12 GLY 12 HA2 0.00 0.12 0.50 -0.51 4.01 4.12 1smzA12 GLY 12 HA3 0.02 0.19 0.20 -0.51 4.01 3.90 1smzA12 LYS 13 H 0.02 0.23 -0.14 -0.55 8.42 7.97 1smzA12 LYS 13 HA 0.04 0.11 0.39 -0.75 4.32 4.10 1smzA12 LYS 13 HB2 0.05 0.13 0.22 -0.04 1.87 2.22 1smzA12 LYS 13 HB3 0.06 -0.00 0.13 -0.04 1.79 1.93 1smzA12 LYS 13 HG2 0.14 -0.09 0.09 -0.04 1.46 1.56 1smzA12 LYS 13 HG3 0.29 0.06 0.14 -0.04 1.46 1.91 1smzA12 LYS 13 HD2 0.06 -0.01 0.09 -0.04 1.69 1.79 1smzA12 LYS 13 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1smzA12 LYS 13 HE2 0.07 0.02 0.04 -0.04 2.99 3.09 1smzA12 LYS 13 HE3 0.03 -0.00 0.03 -0.04 2.99 3.00 1smzA12 ILE 14 H -0.01 -0.13 -0.61 -0.55 8.25 6.95 1smzA12 ILE 14 HA -0.00 0.26 0.95 -0.75 4.18 4.64 1smzA12 ILE 14 HB -0.01 0.02 -0.02 -0.04 1.89 1.83 1smzA12 ILE 14 HG12 -0.04 -0.04 0.08 -0.04 1.49 1.46 1smzA12 ILE 14 HG13 -0.02 -0.25 0.13 -0.04 1.21 1.02 1smzA12 ILE 14 HG23 -0.02 0.03 -0.00 -0.04 0.93 0.90 1smzA12 ILE 14 HD13 -0.04 0.02 0.07 -0.04 0.88 0.89 1smzA12 ASN 15 H -0.01 0.09 -0.07 -0.55 8.53 7.99 1smzA12 ASN 15 HA -0.00 0.06 0.29 -0.75 4.76 4.35 1smzA12 ASN 15 HB2 -0.00 -0.02 -0.07 -0.04 2.88 2.75 1smzA12 ASN 15 HB3 0.00 0.10 -0.10 -0.04 2.79 2.74 1smzA12 ASN 15 HD21 -0.00 -0.10 0.19 -0.04 7.03 7.08 1smzA12 ASN 15 HD22 -0.00 0.05 0.01 -0.04 7.74 7.75 1smzA12 LEU 16 H 0.00 0.33 -0.77 -0.55 8.37 7.38 1smzA12 LEU 16 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1smzA12 LEU 16 HB2 0.01 -0.01 0.04 -0.04 1.64 1.63 1smzA12 LEU 16 HB3 0.01 0.11 0.01 -0.04 1.64 1.73 1smzA12 LEU 16 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1smzA12 LEU 16 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 1smzA12 LEU 16 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1smzA12 LYS 17 H 0.00 0.46 -0.13 -0.55 8.42 8.20 1smzA12 LYS 17 HA 0.00 0.06 0.49 -0.75 4.32 4.13 1smzA12 LYS 17 HB2 0.00 0.13 0.25 -0.04 1.87 2.20 1smzA12 LYS 17 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1smzA12 LYS 17 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 1smzA12 LYS 17 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1smzA12 LYS 17 HD2 0.00 -0.03 0.10 -0.04 1.69 1.73 1smzA12 LYS 17 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1smzA12 LYS 17 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1smzA12 LYS 17 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1smzA12 ALA 18 H -0.00 0.39 -0.12 -0.55 8.40 8.12 1smzA12 ALA 18 HA -0.00 0.08 0.40 -0.75 4.34 4.06 1smzA12 ALA 18 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1smzA12 LEU 19 H 0.00 0.30 -0.62 -0.55 8.37 7.51 1smzA12 LEU 19 HA 0.00 0.01 0.46 -0.75 4.35 4.07 1smzA12 LEU 19 HB2 0.00 0.22 0.28 -0.04 1.64 2.10 1smzA12 LEU 19 HB3 0.00 0.06 0.10 -0.04 1.64 1.76 1smzA12 LEU 19 HG 0.00 -0.08 0.03 -0.04 1.64 1.55 1smzA12 LEU 19 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1smzA12 LEU 19 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1smzA12 ALA 20 H 0.00 0.48 -0.09 -0.55 8.40 8.24 1smzA12 ALA 20 HA 0.00 0.01 0.33 -0.75 4.34 3.92 1smzA12 ALA 20 HB3 0.00 0.07 0.12 -0.04 1.41 1.55 1smzA12 ALA 21 H 0.00 0.22 -1.01 -0.55 8.40 7.06 1smzA12 ALA 21 HA 0.00 0.11 0.68 -0.75 4.34 4.37 1smzA12 ALA 21 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1smzA12 LEU 22 H 0.00 0.39 0.19 -0.55 8.37 8.41 1smzA12 LEU 22 HA 0.00 0.07 0.62 -0.75 4.35 4.28 1smzA12 LEU 22 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1smzA12 LEU 22 HB3 0.00 0.08 0.16 -0.04 1.64 1.84 1smzA12 LEU 22 HG 0.00 0.13 0.19 -0.04 1.64 1.92 1smzA12 LEU 22 HD13 0.00 -0.02 -0.28 -0.04 0.93 0.59 1smzA12 LEU 22 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1smzA12 ALA 23 H 0.00 0.84 -0.05 -0.55 8.40 8.65 1smzA12 ALA 23 HA 0.00 0.08 0.63 -0.75 4.34 4.29 1smzA12 ALA 23 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1smzA12 LYS 24 H 0.00 0.15 -0.59 -0.55 8.42 7.43 1smzA12 LYS 24 HA 0.00 0.11 0.67 -0.75 4.32 4.34 1smzA12 LYS 24 HB2 0.00 0.07 0.27 -0.04 1.87 2.17 1smzA12 LYS 24 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1smzA12 LYS 24 HG2 0.00 -0.07 0.05 -0.04 1.46 1.41 1smzA12 LYS 24 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1smzA12 LYS 24 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1smzA12 LYS 24 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1smzA12 LYS 24 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1smzA12 LYS 24 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1smzA12 LYS 25 H 0.00 0.11 -0.33 -0.55 8.42 7.65 1smzA12 LYS 25 HA 0.00 0.13 0.64 -0.75 4.32 4.34 1smzA12 LYS 25 HB2 0.00 -0.05 0.08 -0.04 1.87 1.86 1smzA12 LYS 25 HB3 0.00 0.12 0.14 -0.04 1.79 2.01 1smzA12 LYS 25 HG2 0.00 0.04 0.26 -0.04 1.46 1.72 1smzA12 LYS 25 HG3 0.00 0.05 -0.17 -0.04 1.46 1.30 1smzA12 LYS 25 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1smzA12 LYS 25 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1smzA12 LYS 25 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1smzA12 LYS 25 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1smzA12 ILE 26 H 0.00 0.21 -0.14 -0.55 8.25 7.77 1smzA12 ILE 26 HA 0.00 0.14 0.67 -0.75 4.18 4.24 1smzA12 ILE 26 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 1smzA12 ILE 26 HG12 0.00 -0.02 0.06 -0.04 1.49 1.49 1smzA12 ILE 26 HG13 0.00 -0.10 0.28 -0.04 1.21 1.35 1smzA12 ILE 26 HG23 0.00 0.03 0.02 -0.04 0.93 0.94 1smzA12 ILE 26 HD13 0.00 -0.04 -0.23 -0.04 0.88 0.57 1smzA12 LEU 27 H 0.00 0.09 -0.43 -0.55 8.37 7.49 1smzA12 LEU 27 HA 0.00 0.21 0.23 -0.75 4.35 4.04 1smzA12 LEU 27 HB2 0.00 0.02 -0.00 -0.04 1.64 1.62 1smzA12 LEU 27 HB3 0.00 0.06 -0.53 -0.04 1.64 1.13 1smzA12 LEU 27 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 1smzA12 LEU 27 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1smzA12 LEU 27 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81