============================================================================= 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 3 1.040 0.096 -2.354 -8.458 -99.200 -91.000 TRP6 3 1.020 -1.059 -0.692 -9.671 -99.200 -91.000 TRP 5 1.040 7.177 6.372 -5.851 -99.200 -91.000 TRP6 5 1.020 5.049 7.321 -6.223 -99.200 -91.000 TRP 7 1.040 9.513 10.773 -14.637 -99.200 -91.000 TRP6 7 1.020 7.846 12.277 -13.914 -99.200 -91.000 TRP 14 1.040 7.913 10.999 -9.369 -99.200 -91.000 TRP6 14 1.020 9.798 9.580 -9.410 -99.200 -91.000 TRP 16 1.040 1.125 4.054 -6.684 -99.200 -91.000 TRP6 16 1.020 2.769 3.671 -5.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oruA4 LYS 1 HA -0.27 -0.01 0.08 -0.75 4.32 3.37 2oruA4 LYS 1 HB2 -0.10 0.01 0.11 -0.04 1.87 1.85 2oruA4 LYS 1 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.67 2oruA4 LYS 1 HG2 -0.15 -0.02 0.00 -0.04 1.46 1.25 2oruA4 LYS 1 HG3 -0.18 0.01 -0.07 -0.04 1.46 1.18 2oruA4 LYS 1 HD2 -0.07 0.01 0.02 -0.04 1.69 1.62 2oruA4 LYS 1 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2oruA4 LYS 1 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2oruA4 LYS 1 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 2oruA4 ALA 2 H -1.17 0.13 0.06 -0.55 8.40 6.88 2oruA4 ALA 2 HA -0.53 0.07 0.47 -0.75 4.34 3.60 2oruA4 ALA 2 HB3 -1.68 -0.01 0.10 -0.04 1.41 -0.22 2oruA4 TRP 3 H -0.56 0.07 0.04 -0.55 7.97 6.97 2oruA4 TRP 3 HA 0.09 0.22 0.80 -0.75 4.62 4.97 2oruA4 TRP 3 HB2 0.26 0.07 -0.04 -0.04 3.23 3.47 2oruA4 TRP 3 HB3 0.12 -0.06 0.22 -0.04 3.23 3.47 2oruA4 TRP 3 HD1 0.00 0.22 -0.23 -0.04 7.22 7.17 2oruA4 TRP 3 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.09 2oruA4 TRP 3 HE3 0.31 -0.09 -0.67 -0.04 7.59 7.09 2oruA4 TRP 3 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 2oruA4 TRP 3 HZ3 0.19 0.13 -0.09 -0.04 7.13 7.32 2oruA4 TRP 3 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 2oruA4 THR 4 H 0.49 0.25 0.25 -0.55 8.28 8.73 2oruA4 THR 4 HA 0.39 0.07 0.39 -0.75 4.39 4.49 2oruA4 THR 4 HB 0.27 -0.02 0.09 -0.04 4.32 4.61 2oruA4 THR 4 HG23 0.20 -0.02 -0.02 -0.04 1.22 1.34 2oruA4 TRP 5 H 0.43 0.15 0.09 -0.55 7.97 8.08 2oruA4 TRP 5 HA -0.04 0.22 0.89 -0.75 4.62 4.93 2oruA4 TRP 5 HB2 -0.02 0.08 -0.05 -0.04 3.23 3.20 2oruA4 TRP 5 HB3 0.09 -0.03 0.18 -0.04 3.23 3.42 2oruA4 TRP 5 HD1 -0.08 -0.03 0.02 -0.04 7.22 7.09 2oruA4 TRP 5 HE1 -0.54 -0.03 -0.06 -0.04 10.20 9.52 2oruA4 TRP 5 HE3 -2.73 0.00 -0.13 -0.04 7.59 4.68 2oruA4 TRP 5 HZ2 -0.27 -0.05 -0.02 -0.04 7.44 7.05 2oruA4 TRP 5 HZ3 -1.24 -0.05 -0.06 -0.04 7.13 5.74 2oruA4 TRP 5 HH2 -0.15 0.02 0.03 -0.04 7.19 7.05 2oruA4 THR 6 H -0.12 0.30 0.00 -0.55 8.28 7.92 2oruA4 THR 6 HA 0.19 0.20 0.91 -0.75 4.39 4.93 2oruA4 THR 6 HB 0.06 -0.04 -0.10 -0.04 4.32 4.20 2oruA4 THR 6 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.96 2oruA4 TRP 7 H -0.29 0.12 0.13 -0.55 7.97 7.38 2oruA4 TRP 7 HA -2.19 0.01 0.47 -0.75 4.62 2.16 2oruA4 TRP 7 HB2 -2.29 0.04 0.07 -0.04 3.23 1.01 2oruA4 TRP 7 HB3 -0.76 0.00 0.14 -0.04 3.23 2.57 2oruA4 TRP 7 HD1 -0.33 0.01 -0.07 -0.04 7.22 6.79 2oruA4 TRP 7 HE1 -0.22 0.02 -0.08 -0.04 10.20 9.89 2oruA4 TRP 7 HE3 -2.54 -0.02 -0.07 -0.04 7.59 4.92 2oruA4 TRP 7 HZ2 -0.16 0.05 -0.07 -0.04 7.44 7.21 2oruA4 TRP 7 HZ3 -0.23 0.00 -0.36 -0.04 7.13 6.50 2oruA4 TRP 7 HH2 -0.12 0.20 -0.11 -0.04 7.19 7.12 2oruA4 ASN 8 H -1.39 0.12 -0.01 -0.55 8.53 6.70 2oruA4 ASN 8 HA -0.84 0.26 0.95 -0.75 4.76 4.37 2oruA4 ASN 8 HB2 -0.52 0.02 0.12 -0.04 2.88 2.46 2oruA4 ASN 8 HB3 -0.59 0.12 0.29 -0.04 2.79 2.57 2oruA4 ASN 8 HD21 -0.27 -0.03 0.06 -0.04 7.03 6.74 2oruA4 ASN 8 HD22 -0.19 0.06 -0.01 -0.04 7.74 7.56 2oruA4 PRO 9 HA -0.76 0.09 0.35 -0.51 4.44 3.61 2oruA4 PRO 9 HB2 -0.12 0.08 -0.05 -0.04 2.28 2.16 2oruA4 PRO 9 HB3 0.15 0.04 0.02 -0.04 2.02 2.19 2oruA4 PRO 9 HG2 -0.31 0.05 -0.01 -0.04 2.03 1.72 2oruA4 PRO 9 HG3 -0.21 0.07 -0.00 -0.04 2.03 1.85 2oruA4 PRO 9 HD2 -0.68 0.15 0.20 -0.04 3.68 3.31 2oruA4 PRO 9 HD3 -1.50 0.18 -0.24 -0.04 3.65 2.04 2oruA4 ALA 10 H -0.47 0.08 -0.38 -0.55 8.40 7.08 2oruA4 ALA 10 HA -0.16 0.09 0.32 -0.75 4.34 3.83 2oruA4 ALA 10 HB3 -0.18 0.01 0.02 -0.04 1.41 1.22 2oruA4 THR 11 H -0.33 0.03 -0.33 -0.55 8.28 7.10 2oruA4 THR 11 HA -0.08 0.25 0.92 -0.75 4.39 4.73 2oruA4 THR 11 HB -0.05 0.02 0.01 -0.04 4.32 4.26 2oruA4 THR 11 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.97 2oruA4 GLY 12 H -0.40 0.21 0.15 -0.55 8.43 7.85 2oruA4 GLY 12 HA2 0.16 -0.02 0.29 -0.51 4.01 3.92 2oruA4 GLY 12 HA3 0.10 0.24 0.89 -0.51 4.01 4.73 2oruA4 LYS 13 H -0.22 0.08 0.08 -0.55 8.42 7.81 2oruA4 LYS 13 HA 0.34 0.16 0.90 -0.75 4.32 4.97 2oruA4 LYS 13 HB2 0.15 0.06 -0.05 -0.04 1.87 1.99 2oruA4 LYS 13 HB3 0.11 0.06 -0.16 -0.04 1.79 1.77 2oruA4 LYS 13 HG2 -0.03 -0.09 -0.03 -0.04 1.46 1.26 2oruA4 LYS 13 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.31 2oruA4 LYS 13 HD2 0.09 0.03 -0.07 -0.04 1.69 1.69 2oruA4 LYS 13 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 2oruA4 LYS 13 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 2oruA4 LYS 13 HE3 0.06 0.01 -0.04 -0.04 2.99 2.99 2oruA4 TRP 14 H 0.61 0.17 0.09 -0.55 7.97 8.29 2oruA4 TRP 14 HA -0.41 -0.14 0.49 -0.75 4.62 3.81 2oruA4 TRP 14 HB2 -0.27 -0.00 0.15 -0.04 3.23 3.06 2oruA4 TRP 14 HB3 -1.85 0.11 -0.07 -0.04 3.23 1.38 2oruA4 TRP 14 HD1 0.22 0.01 0.08 -0.04 7.22 7.49 2oruA4 TRP 14 HE1 -0.20 0.04 -0.01 -0.04 10.20 9.99 2oruA4 TRP 14 HE3 -1.02 0.13 -0.61 -0.04 7.59 6.04 2oruA4 TRP 14 HZ2 -0.21 0.02 -0.02 -0.04 7.44 7.20 2oruA4 TRP 14 HZ3 -0.12 0.04 -0.02 -0.04 7.13 6.99 2oruA4 TRP 14 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 2oruA4 THR 15 H -0.44 0.06 0.37 -0.55 8.28 7.72 2oruA4 THR 15 HA -0.15 0.15 0.93 -0.75 4.39 4.57 2oruA4 THR 15 HB 0.08 -0.01 0.13 -0.04 4.32 4.48 2oruA4 THR 15 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 2oruA4 TRP 16 H 0.29 0.09 0.17 -0.55 7.97 7.96 2oruA4 TRP 16 HA 0.34 0.31 0.65 -0.75 4.62 5.16 2oruA4 TRP 16 HB2 0.14 -0.04 0.06 -0.04 3.23 3.35 2oruA4 TRP 16 HB3 0.30 -0.03 0.01 -0.04 3.23 3.47 2oruA4 TRP 16 HD1 0.06 -0.02 0.09 -0.04 7.22 7.32 2oruA4 TRP 16 HE1 0.09 0.02 0.03 -0.04 10.20 10.30 2oruA4 TRP 16 HE3 0.33 0.33 -0.28 -0.04 7.59 7.92 2oruA4 TRP 16 HZ2 -0.29 0.00 0.00 -0.04 7.44 7.12 2oruA4 TRP 16 HZ3 0.12 0.03 -0.09 -0.04 7.13 7.16 2oruA4 TRP 16 HH2 -0.39 0.01 -0.01 -0.04 7.19 6.76 2oruA4 ARG 17 H 0.58 0.44 0.18 -0.55 8.46 9.10 2oruA4 ARG 17 HA 0.19 0.19 0.94 -0.75 4.34 4.90 2oruA4 ARG 17 HB2 0.13 -0.08 0.00 -0.04 1.90 1.91 2oruA4 ARG 17 HB3 0.03 0.04 -0.00 -0.04 1.80 1.83 2oruA4 ARG 17 HG2 0.08 0.03 -0.16 -0.04 1.67 1.58 2oruA4 ARG 17 HG3 -0.02 -0.02 -0.12 -0.04 1.67 1.48 2oruA4 ARG 17 HD2 0.08 0.19 -0.75 -0.04 3.22 2.70 2oruA4 ARG 17 HD3 -0.12 -0.01 -0.22 -0.04 3.22 2.83 2oruA4 LYS 18 H -0.24 0.26 0.14 -0.55 8.42 8.04 2oruA4 LYS 18 HA -0.21 0.13 1.00 -0.75 4.32 4.48 2oruA4 LYS 18 HB2 -0.79 -0.11 0.02 -0.04 1.87 0.95 2oruA4 LYS 18 HB3 -2.37 0.06 -0.09 -0.04 1.79 -0.65 2oruA4 LYS 18 HG2 -0.66 -0.01 0.11 -0.04 1.46 0.87 2oruA4 LYS 18 HG3 -0.55 -0.01 -0.13 -0.04 1.46 0.74 2oruA4 LYS 18 HD2 -2.05 0.01 -0.07 -0.04 1.69 -0.45 2oruA4 LYS 18 HD3 -1.76 0.04 -0.05 -0.04 1.68 -0.14 2oruA4 LYS 18 HE2 -0.24 0.03 -0.03 -0.04 2.99 2.70 2oruA4 LYS 18 HE3 -0.33 0.01 -0.03 -0.04 2.99 2.60 2oruA4 ASN 19 H -0.12 0.13 0.17 -0.55 8.53 8.16 2oruA4 ASN 19 HA -0.08 0.21 0.72 -0.75 4.76 4.86 2oruA4 ASN 19 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.87 2oruA4 ASN 19 HB3 -0.03 0.01 0.03 -0.04 2.79 2.75 2oruA4 ASN 19 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2oruA4 ASN 19 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 2oruA4 GLU 20 H -0.15 -0.03 -0.02 -0.55 8.60 7.86 2oruA4 GLU 20 HA -0.07 0.29 0.70 -0.75 4.29 4.45 2oruA4 GLU 20 HB2 -0.05 0.05 0.05 -0.04 2.09 2.11 2oruA4 GLU 20 HB3 -0.04 0.01 -0.04 -0.04 1.99 1.88 2oruA4 GLU 20 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 2oruA4 GLU 20 HG3 -0.10 -0.11 0.09 -0.04 2.34 2.18