============================================================================= 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 0.310 -0.637 -10.723 -99.200 -91.000 TRP6 2 1.020 2.454 -0.815 -11.664 -99.200 -91.000 TYR 9 0.840 -6.302 14.007 -13.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA19 GLY 1 HA2 0.08 0.01 0.11 -0.51 4.01 3.70 1smzA19 GLY 1 HA3 0.07 -0.01 0.15 -0.51 4.01 3.71 1smzA19 TRP 2 H 0.24 0.17 0.08 -0.55 7.97 7.91 1smzA19 TRP 2 HA -0.00 -0.01 0.35 -0.75 4.62 4.20 1smzA19 TRP 2 HB2 0.00 -0.03 -0.25 -0.04 3.23 2.90 1smzA19 TRP 2 HB3 0.00 0.05 0.21 -0.04 3.23 3.45 1smzA19 TRP 2 HD1 -0.00 -0.02 0.06 -0.04 7.22 7.21 1smzA19 TRP 2 HE1 0.00 -0.01 0.00 -0.04 10.20 10.15 1smzA19 TRP 2 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1smzA19 TRP 2 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1smzA19 TRP 2 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 1smzA19 TRP 2 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1smzA19 THR 3 H 0.09 0.06 -0.06 -0.55 8.28 7.81 1smzA19 THR 3 HA 0.02 0.16 0.41 -0.75 4.39 4.22 1smzA19 THR 3 HB -0.01 -0.32 0.06 -0.04 4.32 4.01 1smzA19 THR 3 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1smzA19 LEU 4 H -0.03 0.13 0.23 -0.55 8.37 8.16 1smzA19 LEU 4 HA -0.14 0.25 0.76 -0.75 4.35 4.47 1smzA19 LEU 4 HB2 -0.12 0.11 0.05 -0.04 1.64 1.64 1smzA19 LEU 4 HB3 -0.05 0.00 0.14 -0.04 1.64 1.70 1smzA19 LEU 4 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 1smzA19 LEU 4 HD13 -0.01 -0.03 -0.28 -0.04 0.93 0.57 1smzA19 LEU 4 HD23 -0.06 0.00 0.00 -0.04 0.89 0.80 1smzA19 ASN 5 H -0.02 0.02 0.12 -0.55 8.53 8.10 1smzA19 ASN 5 HA 0.03 0.21 0.54 -0.75 4.76 4.79 1smzA19 ASN 5 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1smzA19 ASN 5 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 1smzA19 ASN 5 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 1smzA19 ASN 5 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 1smzA19 SER 6 H -0.03 -0.01 -0.21 -0.55 8.46 7.67 1smzA19 SER 6 HA -0.08 0.18 0.47 -0.75 4.49 4.30 1smzA19 SER 6 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.84 1smzA19 SER 6 HB3 -0.04 0.10 -0.11 -0.04 3.93 3.84 1smzA19 ALA 7 H -0.07 0.23 -0.36 -0.55 8.40 7.66 1smzA19 ALA 7 HA -0.06 0.04 0.39 -0.75 4.34 3.95 1smzA19 ALA 7 HB3 -0.13 0.09 0.04 -0.04 1.41 1.38 1smzA19 GLY 8 H -0.03 -0.07 -1.30 -0.55 8.43 6.49 1smzA19 GLY 8 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 1smzA19 GLY 8 HA3 0.11 0.06 0.25 -0.51 4.01 3.93 1smzA19 TYR 9 H -0.05 0.16 -0.13 -0.55 8.29 7.72 1smzA19 TYR 9 HA -0.02 0.07 0.41 -0.75 4.56 4.26 1smzA19 TYR 9 HB2 -0.02 -0.04 0.16 -0.04 3.06 3.12 1smzA19 TYR 9 HB3 -0.02 0.16 -0.35 -0.04 2.98 2.73 1smzA19 TYR 9 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.05 1smzA19 TYR 9 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.80 1smzA19 LEU 10 H -0.18 0.37 0.06 -0.55 8.37 8.08 1smzA19 LEU 10 HA -0.29 0.16 0.90 -0.75 4.35 4.36 1smzA19 LEU 10 HB2 -0.17 0.11 0.16 -0.04 1.64 1.70 1smzA19 LEU 10 HB3 -0.23 -0.01 0.17 -0.04 1.64 1.52 1smzA19 LEU 10 HG -0.35 0.06 0.16 -0.04 1.64 1.47 1smzA19 LEU 10 HD13 -0.18 -0.00 0.02 -0.04 0.93 0.73 1smzA19 LEU 10 HD23 -1.42 -0.04 -0.25 -0.04 0.89 -0.86 1smzA19 LEU 11 H -0.06 0.03 -0.24 -0.55 8.37 7.56 1smzA19 LEU 11 HA -0.04 0.18 0.50 -0.75 4.35 4.24 1smzA19 LEU 11 HB2 -0.02 0.07 0.03 -0.04 1.64 1.69 1smzA19 LEU 11 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 1smzA19 LEU 11 HG -0.00 -0.28 -0.09 -0.04 1.64 1.23 1smzA19 LEU 11 HD13 -0.00 0.00 -0.32 -0.04 0.93 0.57 1smzA19 LEU 11 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 1smzA19 GLY 12 H -0.01 -0.04 -0.08 -0.55 8.43 7.75 1smzA19 GLY 12 HA2 -0.01 0.35 0.84 -0.51 4.01 4.69 1smzA19 GLY 12 HA3 0.00 -0.07 0.25 -0.51 4.01 3.69 1smzA19 LYS 13 H -0.02 0.01 -0.20 -0.55 8.42 7.66 1smzA19 LYS 13 HA 0.00 0.28 0.45 -0.75 4.32 4.30 1smzA19 LYS 13 HB2 -0.01 0.18 -0.29 -0.04 1.87 1.71 1smzA19 LYS 13 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 1smzA19 LYS 13 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 1smzA19 LYS 13 HG3 -0.10 -0.02 0.01 -0.04 1.46 1.32 1smzA19 LYS 13 HD2 -0.06 0.07 -0.09 -0.04 1.69 1.58 1smzA19 LYS 13 HD3 -0.03 0.02 -0.18 -0.04 1.68 1.45 1smzA19 LYS 13 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1smzA19 LYS 13 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1smzA19 ILE 14 H 0.01 0.84 -0.14 -0.55 8.25 8.41 1smzA19 ILE 14 HA 0.03 0.25 0.94 -0.75 4.18 4.66 1smzA19 ILE 14 HB 0.01 -0.00 -0.00 -0.04 1.89 1.85 1smzA19 ILE 14 HG12 0.01 0.02 0.14 -0.04 1.49 1.62 1smzA19 ILE 14 HG13 0.01 -0.01 0.24 -0.04 1.21 1.41 1smzA19 ILE 14 HG23 0.02 0.03 0.02 -0.04 0.93 0.95 1smzA19 ILE 14 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1smzA19 ASN 15 H 0.01 0.29 0.03 -0.55 8.53 8.31 1smzA19 ASN 15 HA 0.01 0.10 0.30 -0.75 4.76 4.41 1smzA19 ASN 15 HB2 0.01 0.08 0.14 -0.04 2.88 3.06 1smzA19 ASN 15 HB3 0.01 -0.01 -0.11 -0.04 2.79 2.64 1smzA19 ASN 15 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1smzA19 ASN 15 HD22 0.01 0.07 0.00 -0.04 7.74 7.77 1smzA19 LEU 16 H 0.03 -0.04 -1.02 -0.55 8.37 6.79 1smzA19 LEU 16 HA 0.02 0.10 0.34 -0.75 4.35 4.06 1smzA19 LEU 16 HB2 0.06 -0.23 -0.11 -0.04 1.64 1.32 1smzA19 LEU 16 HB3 0.08 0.17 -0.08 -0.04 1.64 1.78 1smzA19 LEU 16 HG 0.14 0.04 0.13 -0.04 1.64 1.92 1smzA19 LEU 16 HD13 0.03 0.03 0.01 -0.04 0.93 0.97 1smzA19 LEU 16 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.80 1smzA19 LYS 17 H 0.03 0.54 -0.08 -0.55 8.42 8.35 1smzA19 LYS 17 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1smzA19 LYS 17 HB2 0.02 0.10 0.22 -0.04 1.87 2.16 1smzA19 LYS 17 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 1smzA19 LYS 17 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1smzA19 LYS 17 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1smzA19 LYS 17 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1smzA19 LYS 17 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1smzA19 LYS 17 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1smzA19 LYS 17 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1smzA19 ALA 18 H 0.01 0.36 -0.08 -0.55 8.40 8.14 1smzA19 ALA 18 HA 0.00 0.09 0.40 -0.75 4.34 4.08 1smzA19 ALA 18 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 1smzA19 LEU 19 H 0.01 0.40 -0.56 -0.55 8.37 7.67 1smzA19 LEU 19 HA 0.01 0.00 0.47 -0.75 4.35 4.08 1smzA19 LEU 19 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 1smzA19 LEU 19 HB3 0.01 0.13 0.25 -0.04 1.64 1.99 1smzA19 LEU 19 HG 0.00 -0.10 -0.22 -0.04 1.64 1.28 1smzA19 LEU 19 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1smzA19 LEU 19 HD23 0.00 0.07 -0.02 -0.04 0.89 0.90 1smzA19 ALA 20 H 0.00 0.44 -0.10 -0.55 8.40 8.20 1smzA19 ALA 20 HA -0.00 0.02 0.34 -0.75 4.34 3.95 1smzA19 ALA 20 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1smzA19 ALA 21 H 0.00 0.19 -0.97 -0.55 8.40 7.08 1smzA19 ALA 21 HA -0.00 0.12 0.68 -0.75 4.34 4.39 1smzA19 ALA 21 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1smzA19 LEU 22 H 0.00 0.37 0.15 -0.55 8.37 8.34 1smzA19 LEU 22 HA 0.00 0.06 0.63 -0.75 4.35 4.28 1smzA19 LEU 22 HB2 0.00 -0.04 0.13 -0.04 1.64 1.70 1smzA19 LEU 22 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 1smzA19 LEU 22 HG 0.00 0.15 0.18 -0.04 1.64 1.93 1smzA19 LEU 22 HD13 0.00 -0.02 -0.27 -0.04 0.93 0.60 1smzA19 LEU 22 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1smzA19 ALA 23 H 0.00 0.79 -0.06 -0.55 8.40 8.59 1smzA19 ALA 23 HA 0.00 0.08 0.59 -0.75 4.34 4.26 1smzA19 ALA 23 HB3 0.00 0.03 -0.03 -0.04 1.41 1.36 1smzA19 LYS 24 H 0.00 0.12 -0.61 -0.55 8.42 7.37 1smzA19 LYS 24 HA -0.00 0.12 0.62 -0.75 4.32 4.30 1smzA19 LYS 24 HB2 -0.00 0.04 0.26 -0.04 1.87 2.13 1smzA19 LYS 24 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 1smzA19 LYS 24 HG2 -0.00 0.09 0.07 -0.04 1.46 1.58 1smzA19 LYS 24 HG3 -0.00 -0.08 0.07 -0.04 1.46 1.41 1smzA19 LYS 24 HD2 -0.00 0.03 0.11 -0.04 1.69 1.79 1smzA19 LYS 24 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1smzA19 LYS 24 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1smzA19 LYS 24 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1smzA19 LYS 25 H 0.00 0.22 -0.23 -0.55 8.42 7.85 1smzA19 LYS 25 HA 0.00 0.13 0.54 -0.75 4.32 4.24 1smzA19 LYS 25 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1smzA19 LYS 25 HB3 0.00 0.04 0.12 -0.04 1.79 1.92 1smzA19 LYS 25 HG2 0.00 0.00 0.27 -0.04 1.46 1.69 1smzA19 LYS 25 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1smzA19 LYS 25 HD2 0.00 -0.04 0.08 -0.04 1.69 1.70 1smzA19 LYS 25 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1smzA19 LYS 25 HE2 0.00 0.17 0.01 -0.04 2.99 3.13 1smzA19 LYS 25 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.82 1smzA19 ILE 26 H 0.00 0.35 -0.15 -0.55 8.25 7.91 1smzA19 ILE 26 HA 0.00 0.02 0.34 -0.75 4.18 3.79 1smzA19 ILE 26 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 1smzA19 ILE 26 HG12 0.00 -0.07 0.07 -0.04 1.49 1.44 1smzA19 ILE 26 HG13 0.00 -0.08 -0.02 -0.04 1.21 1.08 1smzA19 ILE 26 HG23 0.00 -0.01 0.09 -0.04 0.93 0.97 1smzA19 ILE 26 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.56 1smzA19 LEU 27 H 0.00 0.09 -1.16 -0.55 8.37 6.75 1smzA19 LEU 27 HA 0.00 0.09 0.40 -0.75 4.35 4.08 1smzA19 LEU 27 HB2 0.00 0.04 0.01 -0.04 1.64 1.66 1smzA19 LEU 27 HB3 -0.00 0.14 0.06 -0.04 1.64 1.79 1smzA19 LEU 27 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 1smzA19 LEU 27 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1smzA19 LEU 27 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90