============================================================================= 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 -12.418 19.139 6.744 -99.200 -91.000 TRP6 2 1.020 -12.688 21.352 7.481 -99.200 -91.000 TYR 9 0.840 -13.142 14.412 -8.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA1 GLY 1 HA2 -0.08 -0.10 0.07 -0.51 4.01 3.40 1smzA1 GLY 1 HA3 -0.26 -0.05 0.17 -0.51 4.01 3.35 1smzA1 TRP 2 H -0.18 0.04 0.08 -0.55 7.97 7.37 1smzA1 TRP 2 HA -0.01 -0.05 0.39 -0.75 4.62 4.20 1smzA1 TRP 2 HB2 -0.00 0.21 -0.17 -0.04 3.23 3.22 1smzA1 TRP 2 HB3 -0.00 -0.01 0.18 -0.04 3.23 3.35 1smzA1 TRP 2 HD1 -0.01 -0.04 0.05 -0.04 7.22 7.19 1smzA1 TRP 2 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 1smzA1 TRP 2 HE3 -0.00 0.07 -0.08 -0.04 7.59 7.53 1smzA1 TRP 2 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1smzA1 TRP 2 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1smzA1 TRP 2 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 1smzA1 THR 3 H 0.11 0.12 0.15 -0.55 8.28 8.11 1smzA1 THR 3 HA 0.09 0.16 0.40 -0.75 4.39 4.28 1smzA1 THR 3 HB 0.08 0.33 0.16 -0.04 4.32 4.85 1smzA1 THR 3 HG23 0.05 0.08 -0.40 -0.04 1.22 0.91 1smzA1 LEU 4 H 0.05 0.29 0.15 -0.55 8.37 8.31 1smzA1 LEU 4 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1smzA1 LEU 4 HB2 0.03 0.02 0.15 -0.04 1.64 1.81 1smzA1 LEU 4 HB3 0.03 0.07 -0.03 -0.04 1.64 1.68 1smzA1 LEU 4 HG 0.03 0.06 0.03 -0.04 1.64 1.71 1smzA1 LEU 4 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1smzA1 LEU 4 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1smzA1 ASN 5 H 0.04 0.06 -0.49 -0.55 8.53 7.59 1smzA1 ASN 5 HA 0.06 0.14 0.36 -0.75 4.76 4.56 1smzA1 ASN 5 HB2 0.03 0.02 0.02 -0.04 2.88 2.91 1smzA1 ASN 5 HB3 0.02 0.01 -0.09 -0.04 2.79 2.69 1smzA1 ASN 5 HD21 0.00 -0.00 -0.19 -0.04 7.03 6.80 1smzA1 ASN 5 HD22 0.03 0.02 -0.08 -0.04 7.74 7.67 1smzA1 SER 6 H 0.02 0.35 -0.29 -0.55 8.46 7.99 1smzA1 SER 6 HA -0.07 0.15 0.50 -0.75 4.49 4.31 1smzA1 SER 6 HB2 0.01 0.01 0.27 -0.04 3.95 4.20 1smzA1 SER 6 HB3 -0.04 0.04 0.01 -0.04 3.93 3.91 1smzA1 ALA 7 H 0.02 0.32 0.06 -0.55 8.40 8.26 1smzA1 ALA 7 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 1smzA1 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1smzA1 GLY 8 H 0.04 0.10 -1.08 -0.55 8.43 6.95 1smzA1 GLY 8 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 1smzA1 GLY 8 HA3 0.15 0.08 0.23 -0.51 4.01 3.96 1smzA1 TYR 9 H 0.02 0.25 -0.10 -0.55 8.29 7.91 1smzA1 TYR 9 HA -0.00 0.10 0.45 -0.75 4.56 4.35 1smzA1 TYR 9 HB2 -0.00 -0.04 0.20 -0.04 3.06 3.18 1smzA1 TYR 9 HB3 -0.00 0.15 -0.38 -0.04 2.98 2.71 1smzA1 TYR 9 HD2 -0.01 -0.04 0.00 -0.04 7.15 7.07 1smzA1 TYR 9 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 1smzA1 LEU 10 H -0.14 0.57 0.15 -0.55 8.37 8.39 1smzA1 LEU 10 HA -0.34 0.15 0.97 -0.75 4.35 4.37 1smzA1 LEU 10 HB2 -0.21 0.19 0.19 -0.04 1.64 1.78 1smzA1 LEU 10 HB3 -0.21 -0.04 0.21 -0.04 1.64 1.56 1smzA1 LEU 10 HG -0.29 0.02 0.05 -0.04 1.64 1.37 1smzA1 LEU 10 HD13 -0.38 0.00 0.04 -0.04 0.93 0.54 1smzA1 LEU 10 HD23 -1.23 0.03 -0.17 -0.04 0.89 -0.52 1smzA1 LEU 11 H -0.05 0.20 -0.16 -0.55 8.37 7.81 1smzA1 LEU 11 HA -0.04 0.21 0.90 -0.75 4.35 4.67 1smzA1 LEU 11 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1smzA1 LEU 11 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.47 1smzA1 LEU 11 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1smzA1 LEU 11 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1smzA1 LEU 11 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1smzA1 GLY 12 H -0.04 -0.04 -0.23 -0.55 8.43 7.57 1smzA1 GLY 12 HA2 -0.00 0.20 0.65 -0.51 4.01 4.35 1smzA1 GLY 12 HA3 0.01 0.18 0.23 -0.51 4.01 3.93 1smzA1 LYS 13 H -0.01 0.22 0.07 -0.55 8.42 8.14 1smzA1 LYS 13 HA 0.02 0.15 0.43 -0.75 4.32 4.17 1smzA1 LYS 13 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 1smzA1 LYS 13 HB3 0.03 0.03 0.14 -0.04 1.79 1.95 1smzA1 LYS 13 HG2 0.11 -0.08 0.08 -0.04 1.46 1.53 1smzA1 LYS 13 HG3 0.29 0.09 0.12 -0.04 1.46 1.92 1smzA1 LYS 13 HD2 0.05 -0.02 0.09 -0.04 1.69 1.77 1smzA1 LYS 13 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 1smzA1 LYS 13 HE2 0.09 0.02 0.04 -0.04 2.99 3.10 1smzA1 LYS 13 HE3 0.13 0.00 0.06 -0.04 2.99 3.14 1smzA1 ILE 14 H -0.04 -0.18 -0.62 -0.55 8.25 6.85 1smzA1 ILE 14 HA -0.03 0.29 0.93 -0.75 4.18 4.62 1smzA1 ILE 14 HB -0.05 0.04 -0.05 -0.04 1.89 1.80 1smzA1 ILE 14 HG12 -0.06 -0.33 -0.11 -0.04 1.49 0.95 1smzA1 ILE 14 HG13 -0.09 0.24 0.09 -0.04 1.21 1.41 1smzA1 ILE 14 HG23 -0.06 0.05 -0.03 -0.04 0.93 0.85 1smzA1 ILE 14 HD13 -0.13 -0.09 -0.08 -0.04 0.88 0.53 1smzA1 ASN 15 H -0.03 0.06 -0.17 -0.55 8.53 7.85 1smzA1 ASN 15 HA -0.01 0.06 0.29 -0.75 4.76 4.35 1smzA1 ASN 15 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 1smzA1 ASN 15 HB3 -0.01 0.09 -0.09 -0.04 2.79 2.74 1smzA1 ASN 15 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1smzA1 ASN 15 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 1smzA1 LEU 16 H -0.01 0.24 -0.81 -0.55 8.37 7.24 1smzA1 LEU 16 HA 0.00 0.07 0.45 -0.75 4.35 4.11 1smzA1 LEU 16 HB2 0.00 0.08 0.01 -0.04 1.64 1.70 1smzA1 LEU 16 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 1smzA1 LEU 16 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1smzA1 LEU 16 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1smzA1 LEU 16 HD23 0.00 -0.05 -0.06 -0.04 0.89 0.74 1smzA1 LYS 17 H -0.01 0.61 -0.20 -0.55 8.42 8.27 1smzA1 LYS 17 HA -0.00 0.12 0.60 -0.75 4.32 4.28 1smzA1 LYS 17 HB2 -0.01 0.13 0.23 -0.04 1.87 2.18 1smzA1 LYS 17 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1smzA1 LYS 17 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 1smzA1 LYS 17 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1smzA1 LYS 17 HD2 -0.01 0.06 0.08 -0.04 1.69 1.79 1smzA1 LYS 17 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1smzA1 LYS 17 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1smzA1 LYS 17 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1smzA1 ALA 18 H -0.01 0.38 -0.02 -0.55 8.40 8.20 1smzA1 ALA 18 HA -0.01 0.11 0.46 -0.75 4.34 4.15 1smzA1 ALA 18 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1smzA1 LEU 19 H -0.00 0.35 -0.50 -0.55 8.37 7.67 1smzA1 LEU 19 HA -0.00 0.01 0.46 -0.75 4.35 4.07 1smzA1 LEU 19 HB2 -0.00 0.00 0.11 -0.04 1.64 1.72 1smzA1 LEU 19 HB3 -0.00 0.08 0.22 -0.04 1.64 1.90 1smzA1 LEU 19 HG 0.00 -0.08 -0.04 -0.04 1.64 1.48 1smzA1 LEU 19 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1smzA1 LEU 19 HD23 0.00 0.02 -0.30 -0.04 0.89 0.57 1smzA1 ALA 20 H -0.00 0.37 -0.39 -0.55 8.40 7.83 1smzA1 ALA 20 HA -0.00 0.04 0.36 -0.75 4.34 3.99 1smzA1 ALA 20 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1smzA1 ALA 21 H -0.00 0.25 -0.74 -0.55 8.40 7.36 1smzA1 ALA 21 HA -0.00 0.14 0.67 -0.75 4.34 4.39 1smzA1 ALA 21 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1smzA1 LEU 22 H -0.00 0.35 0.03 -0.55 8.37 8.21 1smzA1 LEU 22 HA 0.00 0.09 0.63 -0.75 4.35 4.32 1smzA1 LEU 22 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 1smzA1 LEU 22 HB3 -0.00 0.06 0.13 -0.04 1.64 1.79 1smzA1 LEU 22 HG 0.00 0.17 0.21 -0.04 1.64 1.98 1smzA1 LEU 22 HD13 0.00 -0.02 -0.25 -0.04 0.93 0.62 1smzA1 LEU 22 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1smzA1 ALA 23 H 0.00 0.79 -0.01 -0.55 8.40 8.63 1smzA1 ALA 23 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1smzA1 ALA 23 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1smzA1 LYS 24 H -0.00 0.10 -0.63 -0.55 8.42 7.33 1smzA1 LYS 24 HA 0.00 0.08 0.59 -0.75 4.32 4.24 1smzA1 LYS 24 HB2 -0.00 0.07 0.26 -0.04 1.87 2.16 1smzA1 LYS 24 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1smzA1 LYS 24 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.40 1smzA1 LYS 24 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1smzA1 LYS 24 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.64 1smzA1 LYS 24 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 1smzA1 LYS 24 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1smzA1 LYS 24 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1smzA1 LYS 25 H 0.00 0.11 -0.40 -0.55 8.42 7.57 1smzA1 LYS 25 HA 0.00 0.14 0.61 -0.75 4.32 4.32 1smzA1 LYS 25 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1smzA1 LYS 25 HB3 0.00 0.17 0.17 -0.04 1.79 2.10 1smzA1 LYS 25 HG2 0.00 0.15 0.22 -0.04 1.46 1.79 1smzA1 LYS 25 HG3 0.00 0.04 -0.26 -0.04 1.46 1.19 1smzA1 LYS 25 HD2 0.00 -0.01 0.03 -0.04 1.69 1.66 1smzA1 LYS 25 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 1smzA1 LYS 25 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1smzA1 LYS 25 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1smzA1 ILE 26 H 0.00 0.40 -0.04 -0.55 8.25 8.06 1smzA1 ILE 26 HA 0.00 0.03 0.40 -0.75 4.18 3.85 1smzA1 ILE 26 HB 0.00 -0.06 0.07 -0.04 1.89 1.86 1smzA1 ILE 26 HG12 0.00 -0.00 0.07 -0.04 1.49 1.52 1smzA1 ILE 26 HG13 0.00 -0.10 0.13 -0.04 1.21 1.20 1smzA1 ILE 26 HG23 0.00 -0.02 0.08 -0.04 0.93 0.94 1smzA1 ILE 26 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1smzA1 LEU 27 H 0.00 0.01 -0.96 -0.55 8.37 6.87 1smzA1 LEU 27 HA 0.00 0.06 0.30 -0.75 4.35 3.96 1smzA1 LEU 27 HB2 0.00 0.07 0.08 -0.04 1.64 1.75 1smzA1 LEU 27 HB3 0.00 0.04 0.09 -0.04 1.64 1.74 1smzA1 LEU 27 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1smzA1 LEU 27 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1smzA1 LEU 27 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88