============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 8 1.040 4.849 -2.113 1.215 -99.200 -91.000 TRP6 8 1.020 2.705 -2.606 2.067 -99.200 -91.000 TYR 11 0.840 -4.335 1.288 -8.618 -99.200 -91.000 HIS 14 0.900 -14.911 -2.953 -4.334 -99.200 -91.000 TYR 19 0.840 -5.457 -2.014 -1.702 -99.200 -91.000 TYR 20 0.840 -0.608 3.581 0.786 -99.200 -91.000 TYR 21 0.840 -0.968 -7.088 -2.274 -99.200 -91.000 HIS 23 0.900 3.018 -5.359 -5.565 -99.200 -91.000 TRP 30 1.040 -7.297 0.152 5.973 -99.200 -91.000 TRP6 30 1.020 -7.890 -1.804 4.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e0mA4 SER 1 HA 0.03 -0.05 0.18 -0.75 4.49 3.89 1e0mA4 SER 1 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 1e0mA4 SER 1 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 1e0mA4 MET 2 H 0.03 0.05 0.06 -0.55 8.47 8.07 1e0mA4 MET 2 HA 0.01 0.18 0.73 -0.75 4.52 4.69 1e0mA4 MET 2 HB2 0.03 0.10 -0.21 -0.04 2.15 2.03 1e0mA4 MET 2 HB3 0.04 -0.21 0.12 -0.04 2.03 1.94 1e0mA4 MET 2 HG2 0.01 -0.03 -0.10 -0.04 2.63 2.48 1e0mA4 MET 2 HG3 0.01 0.06 0.09 -0.04 2.56 2.68 1e0mA4 MET 2 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1e0mA4 GLY 3 H 0.03 -0.17 0.26 -0.55 8.43 8.00 1e0mA4 GLY 3 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 1e0mA4 GLY 3 HA3 0.01 0.11 0.38 -0.51 4.01 3.99 1e0mA4 LEU 4 H 0.03 -0.29 0.22 -0.55 8.37 7.78 1e0mA4 LEU 4 HA -0.05 0.01 0.40 -0.75 4.35 3.96 1e0mA4 LEU 4 HB2 0.14 0.44 0.12 -0.04 1.64 2.30 1e0mA4 LEU 4 HB3 0.09 -0.09 0.08 -0.04 1.64 1.69 1e0mA4 LEU 4 HG 0.05 -0.26 0.16 -0.04 1.64 1.56 1e0mA4 LEU 4 HD13 0.23 0.13 -0.08 -0.04 0.93 1.17 1e0mA4 LEU 4 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1e0mA4 PRO 5 HA 0.05 0.15 0.37 -0.51 4.44 4.51 1e0mA4 PRO 5 HB2 0.36 -0.23 0.05 -0.04 2.28 2.41 1e0mA4 PRO 5 HB3 0.13 0.10 0.14 -0.04 2.02 2.35 1e0mA4 PRO 5 HG2 0.20 0.03 0.02 -0.04 2.03 2.24 1e0mA4 PRO 5 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 1e0mA4 PRO 5 HD2 0.03 0.03 0.15 -0.04 3.68 3.86 1e0mA4 PRO 5 HD3 -0.10 0.15 0.13 -0.04 3.65 3.79 1e0mA4 PRO 6 HA 0.03 0.15 0.35 -0.51 4.44 4.46 1e0mA4 PRO 6 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 1e0mA4 PRO 6 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1e0mA4 PRO 6 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1e0mA4 PRO 6 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1e0mA4 PRO 6 HD2 0.04 0.05 0.22 -0.04 3.68 3.96 1e0mA4 PRO 6 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 1e0mA4 GLY 7 H -0.01 -0.09 -1.01 -0.55 8.43 6.77 1e0mA4 GLY 7 HA2 -0.36 -0.11 0.24 -0.51 4.01 3.27 1e0mA4 GLY 7 HA3 -0.35 0.25 0.87 -0.51 4.01 4.28 1e0mA4 TRP 8 H 0.09 0.22 -0.10 -0.55 7.97 7.63 1e0mA4 TRP 8 HA -0.15 0.37 0.88 -0.75 4.62 4.97 1e0mA4 TRP 8 HB2 -0.08 -0.02 0.13 -0.04 3.23 3.22 1e0mA4 TRP 8 HB3 -0.03 0.01 -0.05 -0.04 3.23 3.12 1e0mA4 TRP 8 HD1 -0.10 -0.06 -0.03 -0.04 7.22 6.99 1e0mA4 TRP 8 HE1 -0.10 0.03 -0.07 -0.04 10.20 10.02 1e0mA4 TRP 8 HE3 0.08 0.01 -0.24 -0.04 7.59 7.39 1e0mA4 TRP 8 HZ2 -0.08 0.00 -0.09 -0.04 7.44 7.23 1e0mA4 TRP 8 HZ3 0.10 0.23 -0.40 -0.04 7.13 7.02 1e0mA4 TRP 8 HH2 -0.04 -0.04 -0.23 -0.04 7.19 6.85 1e0mA4 ASP 9 H 0.25 0.54 0.40 -0.55 8.40 9.05 1e0mA4 ASP 9 HA 0.21 0.20 0.95 -0.75 4.63 5.23 1e0mA4 ASP 9 HB2 0.20 0.05 0.09 -0.04 2.71 3.01 1e0mA4 ASP 9 HB3 0.35 0.01 -0.08 -0.04 2.70 2.94 1e0mA4 GLU 10 H 0.08 0.20 0.18 -0.55 8.60 8.51 1e0mA4 GLU 10 HA -0.15 0.27 0.97 -0.75 4.29 4.62 1e0mA4 GLU 10 HB2 -0.33 0.04 -0.07 -0.04 2.09 1.69 1e0mA4 GLU 10 HB3 0.20 -0.07 -0.05 -0.04 1.99 2.03 1e0mA4 GLU 10 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1e0mA4 GLU 10 HG3 -0.17 -0.01 -0.30 -0.04 2.34 1.82 1e0mA4 TYR 11 H -0.26 0.59 0.18 -0.55 8.29 8.25 1e0mA4 TYR 11 HA -0.05 0.02 0.48 -0.75 4.56 4.26 1e0mA4 TYR 11 HB2 -0.14 -0.03 -0.34 -0.04 3.06 2.51 1e0mA4 TYR 11 HB3 0.06 -0.01 -0.15 -0.04 2.98 2.84 1e0mA4 TYR 11 HD2 -0.00 -0.07 -0.02 -0.04 7.15 7.01 1e0mA4 TYR 11 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80 1e0mA4 LYS 12 H 0.24 0.16 0.12 -0.55 8.42 8.38 1e0mA4 LYS 12 HA 0.14 0.32 0.67 -0.75 4.32 4.69 1e0mA4 LYS 12 HB2 0.08 -0.02 0.09 -0.04 1.87 1.97 1e0mA4 LYS 12 HB3 0.05 0.05 -0.15 -0.04 1.79 1.70 1e0mA4 LYS 12 HG2 0.03 0.02 -0.75 -0.04 1.46 0.73 1e0mA4 LYS 12 HG3 0.01 -0.09 -0.19 -0.04 1.46 1.15 1e0mA4 LYS 12 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1e0mA4 LYS 12 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1e0mA4 LYS 12 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1e0mA4 LYS 12 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1e0mA4 THR 13 H 0.14 0.43 0.22 -0.55 8.28 8.52 1e0mA4 THR 13 HA -0.03 0.19 0.44 -0.75 4.39 4.24 1e0mA4 THR 13 HB -0.05 -0.18 0.16 -0.04 4.32 4.21 1e0mA4 THR 13 HG23 -0.15 0.05 0.09 -0.04 1.22 1.17 1e0mA4 HIS 14 H -0.01 0.14 0.15 -0.55 8.41 8.15 1e0mA4 HIS 14 HA -0.03 0.16 0.39 -0.75 4.63 4.40 1e0mA4 HIS 14 HB2 -0.07 -0.10 0.18 -0.04 3.26 3.23 1e0mA4 HIS 14 HB3 -0.04 0.08 0.03 -0.04 3.20 3.22 1e0mA4 HIS 14 HD2 -0.08 -0.04 0.10 -0.04 6.97 6.91 1e0mA4 HIS 14 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70 1e0mA4 ASN 15 H 0.02 0.05 -0.03 -0.55 8.53 8.03 1e0mA4 ASN 15 HA -0.01 0.12 0.36 -0.75 4.76 4.48 1e0mA4 ASN 15 HB2 -0.08 0.06 0.00 -0.04 2.88 2.82 1e0mA4 ASN 15 HB3 -0.07 0.03 0.08 -0.04 2.79 2.79 1e0mA4 ASN 15 HD21 -0.19 0.06 0.02 -0.04 7.03 6.88 1e0mA4 ASN 15 HD22 -0.35 0.01 0.01 -0.04 7.74 7.38 1e0mA4 GLY 16 H -0.01 -0.05 -1.03 -0.55 8.43 6.79 1e0mA4 GLY 16 HA2 -0.00 0.18 0.63 -0.51 4.01 4.30 1e0mA4 GLY 16 HA3 0.01 0.17 0.09 -0.51 4.01 3.77 1e0mA4 LYS 17 H -0.04 -0.10 -0.11 -0.55 8.42 7.62 1e0mA4 LYS 17 HA -0.00 0.17 0.63 -0.75 4.32 4.37 1e0mA4 LYS 17 HB2 -0.08 0.08 0.01 -0.04 1.87 1.84 1e0mA4 LYS 17 HB3 -0.20 0.00 0.01 -0.04 1.79 1.56 1e0mA4 LYS 17 HG2 -0.04 -0.21 0.18 -0.04 1.46 1.35 1e0mA4 LYS 17 HG3 0.14 0.09 -0.13 -0.04 1.46 1.52 1e0mA4 LYS 17 HD2 -1.61 0.04 -0.04 -0.04 1.69 0.04 1e0mA4 LYS 17 HD3 -0.65 0.02 -0.01 -0.04 1.68 1.00 1e0mA4 LYS 17 HE2 -0.28 -0.17 0.05 -0.04 2.99 2.55 1e0mA4 LYS 17 HE3 -0.32 0.05 0.00 -0.04 2.99 2.68 1e0mA4 THR 18 H 0.04 0.18 0.13 -0.55 8.28 8.08 1e0mA4 THR 18 HA -0.01 0.07 0.30 -0.75 4.39 4.00 1e0mA4 THR 18 HB -0.06 0.02 0.21 -0.04 4.32 4.45 1e0mA4 THR 18 HG23 -0.16 -0.01 -0.10 -0.04 1.22 0.91 1e0mA4 TYR 19 H 0.26 0.57 0.54 -0.55 8.29 9.10 1e0mA4 TYR 19 HA 0.23 0.03 0.90 -0.75 4.56 4.97 1e0mA4 TYR 19 HB2 0.67 -0.00 -0.07 -0.04 3.06 3.62 1e0mA4 TYR 19 HB3 0.30 -0.10 0.12 -0.04 2.98 3.26 1e0mA4 TYR 19 HD2 0.24 0.08 -0.02 -0.04 7.15 7.41 1e0mA4 TYR 19 HE2 0.12 -0.04 -0.17 -0.04 6.85 6.71 1e0mA4 TYR 20 H 0.43 0.43 0.36 -0.55 8.29 8.97 1e0mA4 TYR 20 HA 0.02 0.37 1.16 -0.75 4.56 5.36 1e0mA4 TYR 20 HB2 0.21 -0.02 0.02 -0.04 3.06 3.23 1e0mA4 TYR 20 HB3 0.37 -0.04 0.01 -0.04 2.98 3.28 1e0mA4 TYR 20 HD2 0.08 -0.02 -0.29 -0.04 7.15 6.88 1e0mA4 TYR 20 HE2 0.03 0.07 -0.15 -0.04 6.85 6.76 1e0mA4 TYR 21 H 0.38 0.53 0.40 -0.55 8.29 9.05 1e0mA4 TYR 21 HA 0.06 0.41 1.12 -0.75 4.56 5.40 1e0mA4 TYR 21 HB2 0.23 0.02 -0.17 -0.04 3.06 3.10 1e0mA4 TYR 21 HB3 0.10 -0.01 0.02 -0.04 2.98 3.05 1e0mA4 TYR 21 HD2 0.19 0.01 -0.29 -0.04 7.15 7.02 1e0mA4 TYR 21 HE2 0.04 -0.00 -0.20 -0.04 6.85 6.65 1e0mA4 ASN 22 H -1.32 0.53 0.29 -0.55 8.53 7.48 1e0mA4 ASN 22 HA -1.32 0.59 0.99 -0.75 4.76 4.27 1e0mA4 ASN 22 HB2 -3.32 0.11 -0.01 -0.04 2.88 -0.38 1e0mA4 ASN 22 HB3 -1.11 -0.11 0.16 -0.04 2.79 1.68 1e0mA4 ASN 22 HD21 -1.35 0.14 -0.55 -0.04 7.03 5.24 1e0mA4 ASN 22 HD22 -0.49 0.01 -0.10 -0.04 7.74 7.12 1e0mA4 HIS 23 H -1.22 0.66 0.29 -0.55 8.41 7.59 1e0mA4 HIS 23 HA -0.29 0.11 0.66 -0.75 4.63 4.36 1e0mA4 HIS 23 HB2 -0.07 0.04 0.08 -0.04 3.26 3.27 1e0mA4 HIS 23 HB3 0.04 0.01 0.12 -0.04 3.20 3.33 1e0mA4 HIS 23 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 1e0mA4 HIS 23 HE1 0.10 -0.05 0.02 -0.04 7.75 7.77 1e0mA4 ASN 24 H -0.44 -0.02 -0.29 -0.55 8.53 7.23 1e0mA4 ASN 24 HA -0.10 0.25 0.77 -0.75 4.76 4.93 1e0mA4 ASN 24 HB2 -0.22 -0.05 -0.01 -0.04 2.88 2.55 1e0mA4 ASN 24 HB3 -0.11 0.06 0.02 -0.04 2.79 2.72 1e0mA4 ASN 24 HD21 -0.15 -0.03 -0.09 -0.04 7.03 6.73 1e0mA4 ASN 24 HD22 -0.12 0.11 -0.28 -0.04 7.74 7.40 1e0mA4 THR 25 H -0.33 -0.07 -0.16 -0.55 8.28 7.17 1e0mA4 THR 25 HA -0.09 0.25 0.73 -0.75 4.39 4.53 1e0mA4 THR 25 HB -0.07 0.05 0.08 -0.04 4.32 4.35 1e0mA4 THR 25 HG23 -0.08 -0.03 -0.28 -0.04 1.22 0.78 1e0mA4 LYS 26 H -0.28 -0.04 -0.12 -0.55 8.42 7.42 1e0mA4 LYS 26 HA -0.28 0.10 0.43 -0.75 4.32 3.81 1e0mA4 LYS 26 HB2 0.00 0.12 0.21 -0.04 1.87 2.16 1e0mA4 LYS 26 HB3 0.11 -0.03 0.09 -0.04 1.79 1.91 1e0mA4 LYS 26 HG2 -0.05 -0.13 -0.48 -0.04 1.46 0.76 1e0mA4 LYS 26 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 1e0mA4 LYS 26 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1e0mA4 LYS 26 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 1e0mA4 LYS 26 HE2 0.03 0.07 -0.05 -0.04 2.99 2.99 1e0mA4 LYS 26 HE3 0.01 0.00 -0.10 -0.04 2.99 2.87 1e0mA4 THR 27 H -0.78 0.30 0.19 -0.55 8.28 7.44 1e0mA4 THR 27 HA 0.00 0.23 0.95 -0.75 4.39 4.81 1e0mA4 THR 27 HB -0.47 -0.12 0.09 -0.04 4.32 3.78 1e0mA4 THR 27 HG23 0.27 0.02 -0.13 -0.04 1.22 1.34 1e0mA4 SER 28 H 0.18 0.23 0.13 -0.55 8.46 8.45 1e0mA4 SER 28 HA 0.58 0.29 1.11 -0.75 4.49 5.71 1e0mA4 SER 28 HB2 0.29 0.02 -0.02 -0.04 3.95 4.21 1e0mA4 SER 28 HB3 0.46 -0.01 -0.01 -0.04 3.93 4.32 1e0mA4 THR 29 H 0.51 0.79 0.41 -0.55 8.28 9.44 1e0mA4 THR 29 HA -0.87 0.09 0.59 -0.75 4.39 3.45 1e0mA4 THR 29 HB -0.05 0.10 -0.28 -0.04 4.32 4.04 1e0mA4 THR 29 HG23 0.08 0.01 -0.12 -0.04 1.22 1.15 1e0mA4 TRP 30 H -0.83 0.11 0.20 -0.55 7.97 6.90 1e0mA4 TRP 30 HA 0.27 0.17 0.97 -0.75 4.62 5.27 1e0mA4 TRP 30 HB2 0.12 0.04 -0.05 -0.04 3.23 3.30 1e0mA4 TRP 30 HB3 0.14 -0.03 -0.06 -0.04 3.23 3.24 1e0mA4 TRP 30 HD1 0.07 0.03 -0.02 -0.04 7.22 7.26 1e0mA4 TRP 30 HE1 0.06 0.03 0.01 -0.04 10.20 10.25 1e0mA4 TRP 30 HE3 0.20 0.08 -0.33 -0.04 7.59 7.49 1e0mA4 TRP 30 HZ2 0.04 0.02 0.00 -0.04 7.44 7.47 1e0mA4 TRP 30 HZ3 -0.05 0.02 -0.11 -0.04 7.13 6.95 1e0mA4 TRP 30 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 1e0mA4 THR 31 H -0.02 -0.10 0.07 -0.55 8.28 7.68 1e0mA4 THR 31 HA 0.12 0.09 0.54 -0.75 4.39 4.39 1e0mA4 THR 31 HB -0.12 0.02 -0.08 -0.04 4.32 4.09 1e0mA4 THR 31 HG23 -0.06 0.02 0.03 -0.04 1.22 1.17 1e0mA4 ASP 32 H -0.08 0.12 0.15 -0.55 8.40 8.04 1e0mA4 ASP 32 HA -0.99 0.14 0.40 -0.75 4.63 3.43 1e0mA4 ASP 32 HB2 -0.28 -0.15 0.04 -0.04 2.71 2.28 1e0mA4 ASP 32 HB3 -0.19 0.07 0.12 -0.04 2.70 2.65 1e0mA4 PRO 33 HA -0.88 0.10 0.21 -0.51 4.44 3.36 1e0mA4 PRO 33 HB2 -1.42 0.01 -0.06 -0.04 2.28 0.77 1e0mA4 PRO 33 HB3 -3.02 0.04 0.01 -0.04 2.02 -1.00 1e0mA4 PRO 33 HG2 -0.58 -0.03 0.04 -0.04 2.03 1.42 1e0mA4 PRO 33 HG3 -0.51 0.04 -0.02 -0.04 2.03 1.50 1e0mA4 PRO 33 HD2 -1.50 0.03 0.19 -0.04 3.68 2.36 1e0mA4 PRO 33 HD3 -1.07 0.39 0.21 -0.04 3.65 3.14 1e0mA4 ARG 34 H -0.46 0.06 -0.36 -0.55 8.46 7.15 1e0mA4 ARG 34 HA -0.22 0.09 0.36 -0.75 4.34 3.82 1e0mA4 ARG 34 HB2 -0.19 -0.03 -0.04 -0.04 1.90 1.59 1e0mA4 ARG 34 HB3 -0.13 0.04 -0.04 -0.04 1.80 1.63 1e0mA4 ARG 34 HG2 -0.22 -0.09 -0.04 -0.04 1.67 1.28 1e0mA4 ARG 34 HG3 -0.14 -0.01 -0.09 -0.04 1.67 1.38 1e0mA4 ARG 34 HD2 -0.06 -0.11 -0.58 -0.04 3.22 2.43 1e0mA4 ARG 34 HD3 -0.08 0.00 -0.09 -0.04 3.22 3.01 1e0mA4 MET 35 H -0.26 0.25 -0.44 -0.55 8.47 7.47 1e0mA4 MET 35 HA -0.12 0.15 0.90 -0.75 4.52 4.69 1e0mA4 MET 35 HB2 -0.11 0.01 0.13 -0.04 2.15 2.13 1e0mA4 MET 35 HB3 -0.08 -0.04 0.02 -0.04 2.03 1.88 1e0mA4 MET 35 HG2 -0.08 0.06 -0.10 -0.04 2.63 2.47 1e0mA4 MET 35 HG3 -0.11 -0.12 -0.47 -0.04 2.56 1.81 1e0mA4 MET 35 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 1e0mA4 SER 36 H -0.11 0.20 -0.03 -0.55 8.46 7.97 1e0mA4 SER 36 HA -0.13 0.22 0.69 -0.75 4.49 4.51 1e0mA4 SER 36 HB2 -0.08 -0.03 0.19 -0.04 3.95 3.99 1e0mA4 SER 36 HB3 -0.14 0.04 0.00 -0.04 3.93 3.80 1e0mA4 SER 37 H -0.07 0.13 -0.65 -0.55 8.46 7.32 1e0mA4 SER 37 HA -0.04 0.18 0.38 -0.75 4.49 4.26 1e0mA4 SER 37 HB2 -0.04 0.01 -0.02 -0.04 3.95 3.85 1e0mA4 SER 37 HB3 -0.04 0.02 -0.00 -0.04 3.93 3.86