============================================================================= 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 0.111 -2.318 -8.498 -99.200 -91.000 TRP6 3 1.020 -1.046 -0.626 -9.666 -99.200 -91.000 TRP 5 1.040 7.254 6.361 -5.927 -99.200 -91.000 TRP6 5 1.020 5.128 7.332 -6.251 -99.200 -91.000 TRP 7 1.040 9.526 10.727 -14.745 -99.200 -91.000 TRP6 7 1.020 7.898 12.259 -13.991 -99.200 -91.000 TRP 14 1.040 8.025 10.969 -9.435 -99.200 -91.000 TRP6 14 1.020 9.890 9.526 -9.512 -99.200 -91.000 TRP 16 1.040 1.179 4.077 -6.653 -99.200 -91.000 TRP6 16 1.020 2.836 3.677 -5.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oruA6 LYS 1 HA -0.54 -0.07 0.15 -0.75 4.32 3.10 2oruA6 LYS 1 HB2 -0.12 0.00 -0.04 -0.04 1.87 1.67 2oruA6 LYS 1 HB3 -0.23 -0.01 -0.07 -0.04 1.79 1.44 2oruA6 LYS 1 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2oruA6 LYS 1 HG3 -0.10 -0.00 0.02 -0.04 1.46 1.34 2oruA6 LYS 1 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2oruA6 LYS 1 HD3 0.09 0.01 -0.04 -0.04 1.68 1.71 2oruA6 LYS 1 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2oruA6 LYS 1 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2oruA6 ALA 2 H -1.10 0.06 0.05 -0.55 8.40 6.86 2oruA6 ALA 2 HA -0.54 0.24 0.95 -0.75 4.34 4.25 2oruA6 ALA 2 HB3 -1.70 -0.00 0.05 -0.04 1.41 -0.28 2oruA6 TRP 3 H -0.55 0.08 0.12 -0.55 7.97 7.07 2oruA6 TRP 3 HA 0.09 0.21 0.83 -0.75 4.62 4.99 2oruA6 TRP 3 HB2 0.25 0.08 -0.02 -0.04 3.23 3.50 2oruA6 TRP 3 HB3 0.12 -0.06 0.23 -0.04 3.23 3.48 2oruA6 TRP 3 HD1 0.00 0.21 -0.23 -0.04 7.22 7.16 2oruA6 TRP 3 HE1 -0.02 0.05 -0.09 -0.04 10.20 10.10 2oruA6 TRP 3 HE3 0.31 -0.09 -0.67 -0.04 7.59 7.10 2oruA6 TRP 3 HZ2 0.00 0.03 -0.06 -0.04 7.44 7.37 2oruA6 TRP 3 HZ3 0.20 0.14 -0.10 -0.04 7.13 7.32 2oruA6 TRP 3 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 2oruA6 THR 4 H 0.49 0.26 0.27 -0.55 8.28 8.75 2oruA6 THR 4 HA 0.39 0.07 0.41 -0.75 4.39 4.50 2oruA6 THR 4 HB 0.26 -0.01 0.11 -0.04 4.32 4.64 2oruA6 THR 4 HG23 0.20 0.00 -0.04 -0.04 1.22 1.34 2oruA6 TRP 5 H 0.43 0.15 0.10 -0.55 7.97 8.11 2oruA6 TRP 5 HA -0.03 0.21 0.90 -0.75 4.62 4.95 2oruA6 TRP 5 HB2 -0.03 0.06 -0.03 -0.04 3.23 3.19 2oruA6 TRP 5 HB3 0.09 -0.03 0.19 -0.04 3.23 3.44 2oruA6 TRP 5 HD1 -0.08 -0.03 0.03 -0.04 7.22 7.10 2oruA6 TRP 5 HE1 -0.55 -0.03 -0.06 -0.04 10.20 9.53 2oruA6 TRP 5 HE3 -2.72 -0.01 -0.13 -0.04 7.59 4.69 2oruA6 TRP 5 HZ2 -0.27 -0.05 -0.02 -0.04 7.44 7.06 2oruA6 TRP 5 HZ3 -1.23 -0.05 -0.05 -0.04 7.13 5.76 2oruA6 TRP 5 HH2 -0.15 0.02 0.03 -0.04 7.19 7.05 2oruA6 THR 6 H -0.11 0.29 -0.01 -0.55 8.28 7.91 2oruA6 THR 6 HA 0.20 0.20 0.91 -0.75 4.39 4.95 2oruA6 THR 6 HB 0.06 -0.04 -0.09 -0.04 4.32 4.21 2oruA6 THR 6 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.97 2oruA6 TRP 7 H -0.29 0.12 0.13 -0.55 7.97 7.38 2oruA6 TRP 7 HA -2.17 0.01 0.47 -0.75 4.62 2.17 2oruA6 TRP 7 HB2 -2.28 0.04 0.07 -0.04 3.23 1.02 2oruA6 TRP 7 HB3 -0.76 0.01 0.14 -0.04 3.23 2.58 2oruA6 TRP 7 HD1 -0.33 0.01 -0.07 -0.04 7.22 6.79 2oruA6 TRP 7 HE1 -0.22 0.03 -0.08 -0.04 10.20 9.89 2oruA6 TRP 7 HE3 -2.53 -0.02 -0.07 -0.04 7.59 4.93 2oruA6 TRP 7 HZ2 -0.16 0.05 -0.07 -0.04 7.44 7.22 2oruA6 TRP 7 HZ3 -0.23 0.01 -0.35 -0.04 7.13 6.51 2oruA6 TRP 7 HH2 -0.12 0.20 -0.10 -0.04 7.19 7.12 2oruA6 ASN 8 H -1.41 0.12 -0.01 -0.55 8.53 6.68 2oruA6 ASN 8 HA -0.85 0.26 0.95 -0.75 4.76 4.38 2oruA6 ASN 8 HB2 -0.52 0.02 0.13 -0.04 2.88 2.46 2oruA6 ASN 8 HB3 -0.59 0.11 0.29 -0.04 2.79 2.56 2oruA6 ASN 8 HD21 -0.28 -0.05 0.05 -0.04 7.03 6.71 2oruA6 ASN 8 HD22 -0.19 0.06 -0.01 -0.04 7.74 7.56 2oruA6 PRO 9 HA -0.75 0.09 0.35 -0.51 4.44 3.63 2oruA6 PRO 9 HB2 -0.11 0.08 -0.05 -0.04 2.28 2.16 2oruA6 PRO 9 HB3 0.16 0.04 0.02 -0.04 2.02 2.20 2oruA6 PRO 9 HG2 -0.30 0.05 -0.01 -0.04 2.03 1.73 2oruA6 PRO 9 HG3 -0.20 0.07 0.00 -0.04 2.03 1.86 2oruA6 PRO 9 HD2 -0.68 0.15 0.20 -0.04 3.68 3.31 2oruA6 PRO 9 HD3 -1.49 0.17 -0.23 -0.04 3.65 2.06 2oruA6 ALA 10 H -0.47 0.08 -0.38 -0.55 8.40 7.09 2oruA6 ALA 10 HA -0.16 0.08 0.32 -0.75 4.34 3.83 2oruA6 ALA 10 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 2oruA6 THR 11 H -0.33 0.03 -0.34 -0.55 8.28 7.09 2oruA6 THR 11 HA -0.08 0.25 0.92 -0.75 4.39 4.73 2oruA6 THR 11 HB -0.05 0.02 -0.00 -0.04 4.32 4.24 2oruA6 THR 11 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 2oruA6 GLY 12 H -0.40 0.21 0.15 -0.55 8.43 7.85 2oruA6 GLY 12 HA2 0.16 -0.02 0.29 -0.51 4.01 3.93 2oruA6 GLY 12 HA3 0.10 0.24 0.90 -0.51 4.01 4.74 2oruA6 LYS 13 H -0.22 0.08 0.09 -0.55 8.42 7.81 2oruA6 LYS 13 HA 0.34 0.16 0.90 -0.75 4.32 4.97 2oruA6 LYS 13 HB2 0.15 0.05 -0.04 -0.04 1.87 1.99 2oruA6 LYS 13 HB3 0.11 0.06 -0.17 -0.04 1.79 1.76 2oruA6 LYS 13 HG2 -0.03 -0.09 -0.03 -0.04 1.46 1.27 2oruA6 LYS 13 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.29 2oruA6 LYS 13 HD2 0.09 0.03 -0.07 -0.04 1.69 1.69 2oruA6 LYS 13 HD3 0.04 0.02 -0.09 -0.04 1.68 1.62 2oruA6 LYS 13 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 2oruA6 LYS 13 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 2oruA6 TRP 14 H 0.60 0.17 0.09 -0.55 7.97 8.29 2oruA6 TRP 14 HA -0.41 -0.14 0.49 -0.75 4.62 3.80 2oruA6 TRP 14 HB2 -0.28 -0.00 0.14 -0.04 3.23 3.05 2oruA6 TRP 14 HB3 -1.84 0.10 -0.08 -0.04 3.23 1.37 2oruA6 TRP 14 HD1 0.22 0.01 0.08 -0.04 7.22 7.50 2oruA6 TRP 14 HE1 -0.18 0.04 -0.01 -0.04 10.20 10.00 2oruA6 TRP 14 HE3 -1.00 0.13 -0.62 -0.04 7.59 6.06 2oruA6 TRP 14 HZ2 -0.20 0.02 -0.01 -0.04 7.44 7.21 2oruA6 TRP 14 HZ3 -0.10 0.04 -0.02 -0.04 7.13 7.00 2oruA6 TRP 14 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 2oruA6 THR 15 H -0.45 0.08 0.37 -0.55 8.28 7.73 2oruA6 THR 15 HA -0.16 0.15 0.94 -0.75 4.39 4.57 2oruA6 THR 15 HB 0.08 -0.00 0.12 -0.04 4.32 4.48 2oruA6 THR 15 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 2oruA6 TRP 16 H 0.26 0.09 0.16 -0.55 7.97 7.93 2oruA6 TRP 16 HA 0.33 0.29 0.63 -0.75 4.62 5.12 2oruA6 TRP 16 HB2 0.15 -0.03 0.06 -0.04 3.23 3.36 2oruA6 TRP 16 HB3 0.29 -0.05 0.02 -0.04 3.23 3.46 2oruA6 TRP 16 HD1 0.07 -0.01 0.09 -0.04 7.22 7.32 2oruA6 TRP 16 HE1 0.09 0.03 0.02 -0.04 10.20 10.30 2oruA6 TRP 16 HE3 0.33 0.32 -0.25 -0.04 7.59 7.95 2oruA6 TRP 16 HZ2 -0.27 0.02 -0.00 -0.04 7.44 7.14 2oruA6 TRP 16 HZ3 0.12 0.05 -0.05 -0.04 7.13 7.21 2oruA6 TRP 16 HH2 -0.37 0.02 -0.00 -0.04 7.19 6.79 2oruA6 ARG 17 H 0.57 0.45 0.20 -0.55 8.46 9.14 2oruA6 ARG 17 HA 0.18 0.19 0.94 -0.75 4.34 4.90 2oruA6 ARG 17 HB2 0.13 -0.08 0.01 -0.04 1.90 1.91 2oruA6 ARG 17 HB3 0.03 0.04 0.01 -0.04 1.80 1.84 2oruA6 ARG 17 HG2 0.08 0.03 -0.13 -0.04 1.67 1.61 2oruA6 ARG 17 HG3 -0.02 -0.02 -0.11 -0.04 1.67 1.48 2oruA6 ARG 17 HD2 0.07 0.19 -0.73 -0.04 3.22 2.72 2oruA6 ARG 17 HD3 -0.12 -0.02 -0.20 -0.04 3.22 2.84 2oruA6 LYS 18 H -0.24 0.27 0.15 -0.55 8.42 8.04 2oruA6 LYS 18 HA -0.22 0.11 1.00 -0.75 4.32 4.46 2oruA6 LYS 18 HB2 -0.79 -0.08 -0.02 -0.04 1.87 0.94 2oruA6 LYS 18 HB3 -2.39 0.05 -0.10 -0.04 1.79 -0.69 2oruA6 LYS 18 HG2 -0.66 -0.01 0.11 -0.04 1.46 0.85 2oruA6 LYS 18 HG3 -0.55 0.02 -0.14 -0.04 1.46 0.75 2oruA6 LYS 18 HD2 -2.04 0.01 -0.08 -0.04 1.69 -0.45 2oruA6 LYS 18 HD3 -1.75 0.03 -0.06 -0.04 1.68 -0.15 2oruA6 LYS 18 HE2 -0.36 -0.00 -0.07 -0.04 2.99 2.52 2oruA6 LYS 18 HE3 -0.24 0.02 -0.04 -0.04 2.99 2.69 2oruA6 ASN 19 H -0.12 0.09 0.17 -0.55 8.53 8.11 2oruA6 ASN 19 HA -0.09 0.23 0.80 -0.75 4.76 4.94 2oruA6 ASN 19 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.89 2oruA6 ASN 19 HB3 -0.03 0.06 0.00 -0.04 2.79 2.77 2oruA6 ASN 19 HD21 -0.02 0.03 0.02 -0.04 7.03 7.01 2oruA6 ASN 19 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 2oruA6 GLU 20 H -0.11 -0.01 0.04 -0.55 8.60 7.98 2oruA6 GLU 20 HA -0.07 0.30 0.74 -0.75 4.29 4.51 2oruA6 GLU 20 HB2 -0.03 0.05 0.06 -0.04 2.09 2.12 2oruA6 GLU 20 HB3 -0.03 0.04 -0.06 -0.04 1.99 1.89 2oruA6 GLU 20 HG2 -0.04 0.01 0.08 -0.04 2.34 2.34 2oruA6 GLU 20 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37