============================================================================= 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 0.015 -2.267 -8.525 -99.200 -91.000 TRP6 3 1.020 -1.113 -0.579 -9.727 -99.200 -91.000 TRP 5 1.040 7.145 6.411 -5.899 -99.200 -91.000 TRP6 5 1.020 5.016 7.376 -6.219 -99.200 -91.000 TRP 7 1.040 9.545 10.674 -14.796 -99.200 -91.000 TRP6 7 1.020 7.941 12.234 -14.052 -99.200 -91.000 TRP 14 1.040 8.042 10.919 -9.407 -99.200 -91.000 TRP6 14 1.020 9.886 9.447 -9.378 -99.200 -91.000 TRP 16 1.040 1.076 4.091 -6.647 -99.200 -91.000 TRP6 16 1.020 2.727 3.692 -5.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oruA16 LYS 1 HA -0.52 -0.12 0.19 -0.75 4.32 3.12 2oruA16 LYS 1 HB2 -0.15 0.05 -0.12 -0.04 1.87 1.60 2oruA16 LYS 1 HB3 -0.08 -0.03 0.01 -0.04 1.79 1.65 2oruA16 LYS 1 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.35 2oruA16 LYS 1 HG3 -0.05 0.04 -0.13 -0.04 1.46 1.28 2oruA16 LYS 1 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.65 2oruA16 LYS 1 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2oruA16 LYS 1 HE2 0.11 -0.04 -0.07 -0.04 2.99 2.95 2oruA16 LYS 1 HE3 0.10 0.02 -0.18 -0.04 2.99 2.89 2oruA16 ALA 2 H -1.24 0.04 0.06 -0.55 8.40 6.71 2oruA16 ALA 2 HA -0.54 0.13 0.58 -0.75 4.34 3.75 2oruA16 ALA 2 HB3 -1.70 -0.01 0.10 -0.04 1.41 -0.24 2oruA16 TRP 3 H -0.58 0.05 0.06 -0.55 7.97 6.95 2oruA16 TRP 3 HA 0.08 0.23 0.80 -0.75 4.62 4.97 2oruA16 TRP 3 HB2 0.25 0.06 -0.04 -0.04 3.23 3.46 2oruA16 TRP 3 HB3 0.12 -0.04 0.21 -0.04 3.23 3.48 2oruA16 TRP 3 HD1 -0.00 0.22 -0.23 -0.04 7.22 7.16 2oruA16 TRP 3 HE1 -0.02 0.03 -0.09 -0.04 10.20 10.08 2oruA16 TRP 3 HE3 0.30 -0.10 -0.67 -0.04 7.59 7.08 2oruA16 TRP 3 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 2oruA16 TRP 3 HZ3 0.19 0.12 -0.11 -0.04 7.13 7.30 2oruA16 TRP 3 HH2 0.06 0.01 -0.04 -0.04 7.19 7.18 2oruA16 THR 4 H 0.49 0.28 0.25 -0.55 8.28 8.76 2oruA16 THR 4 HA 0.39 0.07 0.39 -0.75 4.39 4.49 2oruA16 THR 4 HB 0.27 -0.02 0.09 -0.04 4.32 4.61 2oruA16 THR 4 HG23 0.21 0.00 -0.03 -0.04 1.22 1.36 2oruA16 TRP 5 H 0.44 0.15 0.08 -0.55 7.97 8.09 2oruA16 TRP 5 HA -0.02 0.21 0.88 -0.75 4.62 4.93 2oruA16 TRP 5 HB2 -0.03 0.07 -0.05 -0.04 3.23 3.17 2oruA16 TRP 5 HB3 0.10 -0.03 0.18 -0.04 3.23 3.44 2oruA16 TRP 5 HD1 -0.06 -0.03 0.02 -0.04 7.22 7.11 2oruA16 TRP 5 HE1 -0.55 -0.03 -0.06 -0.04 10.20 9.51 2oruA16 TRP 5 HE3 -2.73 -0.01 -0.12 -0.04 7.59 4.69 2oruA16 TRP 5 HZ2 -0.26 -0.05 -0.02 -0.04 7.44 7.07 2oruA16 TRP 5 HZ3 -1.22 -0.06 -0.04 -0.04 7.13 5.77 2oruA16 TRP 5 HH2 -0.16 0.01 0.03 -0.04 7.19 7.03 2oruA16 THR 6 H -0.11 0.29 -0.02 -0.55 8.28 7.90 2oruA16 THR 6 HA 0.20 0.20 0.90 -0.75 4.39 4.94 2oruA16 THR 6 HB 0.06 -0.04 -0.09 -0.04 4.32 4.21 2oruA16 THR 6 HG23 -0.12 0.04 -0.14 -0.04 1.22 0.96 2oruA16 TRP 7 H -0.38 0.12 0.13 -0.55 7.97 7.29 2oruA16 TRP 7 HA -2.19 0.02 0.46 -0.75 4.62 2.15 2oruA16 TRP 7 HB2 -2.01 0.04 0.07 -0.04 3.23 1.28 2oruA16 TRP 7 HB3 -0.74 0.00 0.13 -0.04 3.23 2.59 2oruA16 TRP 7 HD1 -0.31 0.01 -0.07 -0.04 7.22 6.80 2oruA16 TRP 7 HE1 -0.20 0.02 -0.08 -0.04 10.20 9.90 2oruA16 TRP 7 HE3 -2.29 -0.02 -0.08 -0.04 7.59 5.17 2oruA16 TRP 7 HZ2 -0.15 0.05 -0.07 -0.04 7.44 7.23 2oruA16 TRP 7 HZ3 -0.18 0.02 -0.36 -0.04 7.13 6.56 2oruA16 TRP 7 HH2 -0.11 0.20 -0.10 -0.04 7.19 7.14 2oruA16 ASN 8 H -1.42 0.12 -0.03 -0.55 8.53 6.65 2oruA16 ASN 8 HA -0.85 0.26 0.95 -0.75 4.76 4.37 2oruA16 ASN 8 HB2 -0.53 0.02 0.12 -0.04 2.88 2.45 2oruA16 ASN 8 HB3 -0.60 0.15 0.31 -0.04 2.79 2.62 2oruA16 ASN 8 HD21 -0.28 -0.03 0.06 -0.04 7.03 6.74 2oruA16 ASN 8 HD22 -0.19 0.06 -0.00 -0.04 7.74 7.56 2oruA16 PRO 9 HA -0.72 0.09 0.36 -0.51 4.44 3.66 2oruA16 PRO 9 HB2 -0.11 0.08 -0.05 -0.04 2.28 2.17 2oruA16 PRO 9 HB3 0.18 0.04 0.03 -0.04 2.02 2.22 2oruA16 PRO 9 HG2 -0.30 0.05 -0.01 -0.04 2.03 1.73 2oruA16 PRO 9 HG3 -0.19 0.07 -0.00 -0.04 2.03 1.87 2oruA16 PRO 9 HD2 -0.68 0.16 0.20 -0.04 3.68 3.31 2oruA16 PRO 9 HD3 -1.49 0.17 -0.23 -0.04 3.65 2.05 2oruA16 ALA 10 H -0.46 0.08 -0.37 -0.55 8.40 7.10 2oruA16 ALA 10 HA -0.16 0.08 0.32 -0.75 4.34 3.83 2oruA16 ALA 10 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 2oruA16 THR 11 H -0.32 0.03 -0.34 -0.55 8.28 7.10 2oruA16 THR 11 HA -0.08 0.25 0.92 -0.75 4.39 4.73 2oruA16 THR 11 HB -0.05 0.02 0.00 -0.04 4.32 4.25 2oruA16 THR 11 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 2oruA16 GLY 12 H -0.39 0.22 0.16 -0.55 8.43 7.87 2oruA16 GLY 12 HA2 0.16 -0.02 0.29 -0.51 4.01 3.94 2oruA16 GLY 12 HA3 0.10 0.24 0.90 -0.51 4.01 4.74 2oruA16 LYS 13 H -0.22 0.08 0.10 -0.55 8.42 7.83 2oruA16 LYS 13 HA 0.35 0.16 0.90 -0.75 4.32 4.98 2oruA16 LYS 13 HB2 0.15 0.05 -0.02 -0.04 1.87 2.01 2oruA16 LYS 13 HB3 0.11 0.06 -0.18 -0.04 1.79 1.73 2oruA16 LYS 13 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.28 2oruA16 LYS 13 HG3 -0.01 0.01 -0.19 -0.04 1.46 1.22 2oruA16 LYS 13 HD2 0.08 0.02 -0.08 -0.04 1.69 1.67 2oruA16 LYS 13 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.61 2oruA16 LYS 13 HE2 0.09 -0.01 -0.05 -0.04 2.99 2.98 2oruA16 LYS 13 HE3 0.07 -0.02 -0.12 -0.04 2.99 2.88 2oruA16 TRP 14 H 0.60 0.16 0.10 -0.55 7.97 8.28 2oruA16 TRP 14 HA -0.43 -0.12 0.50 -0.75 4.62 3.82 2oruA16 TRP 14 HB2 -0.31 -0.01 0.15 -0.04 3.23 3.02 2oruA16 TRP 14 HB3 -1.88 0.10 -0.08 -0.04 3.23 1.34 2oruA16 TRP 14 HD1 0.22 0.00 0.08 -0.04 7.22 7.49 2oruA16 TRP 14 HE1 -0.16 0.04 -0.01 -0.04 10.20 10.03 2oruA16 TRP 14 HE3 -1.05 0.12 -0.58 -0.04 7.59 6.05 2oruA16 TRP 14 HZ2 -0.16 0.02 -0.02 -0.04 7.44 7.24 2oruA16 TRP 14 HZ3 -0.09 0.07 -0.02 -0.04 7.13 7.04 2oruA16 TRP 14 HH2 -0.00 0.02 0.00 -0.04 7.19 7.16 2oruA16 THR 15 H -0.46 0.09 0.36 -0.55 8.28 7.72 2oruA16 THR 15 HA -0.19 0.15 0.94 -0.75 4.39 4.53 2oruA16 THR 15 HB 0.07 -0.01 0.11 -0.04 4.32 4.46 2oruA16 THR 15 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 2oruA16 TRP 16 H 0.22 0.08 0.16 -0.55 7.97 7.88 2oruA16 TRP 16 HA 0.33 0.30 0.60 -0.75 4.62 5.09 2oruA16 TRP 16 HB2 0.13 -0.04 0.06 -0.04 3.23 3.34 2oruA16 TRP 16 HB3 0.29 -0.03 0.02 -0.04 3.23 3.46 2oruA16 TRP 16 HD1 0.05 -0.01 0.09 -0.04 7.22 7.31 2oruA16 TRP 16 HE1 0.09 0.02 0.03 -0.04 10.20 10.30 2oruA16 TRP 16 HE3 0.33 0.36 -0.27 -0.04 7.59 7.96 2oruA16 TRP 16 HZ2 -0.26 0.01 0.01 -0.04 7.44 7.16 2oruA16 TRP 16 HZ3 0.13 0.05 -0.08 -0.04 7.13 7.20 2oruA16 TRP 16 HH2 -0.35 0.02 -0.01 -0.04 7.19 6.80 2oruA16 ARG 17 H 0.58 0.44 0.18 -0.55 8.46 9.12 2oruA16 ARG 17 HA 0.18 0.19 0.94 -0.75 4.34 4.89 2oruA16 ARG 17 HB2 0.13 -0.08 0.01 -0.04 1.90 1.91 2oruA16 ARG 17 HB3 0.03 0.04 0.00 -0.04 1.80 1.83 2oruA16 ARG 17 HG2 0.07 0.04 -0.16 -0.04 1.67 1.58 2oruA16 ARG 17 HG3 -0.02 -0.03 -0.11 -0.04 1.67 1.46 2oruA16 ARG 17 HD2 0.07 0.21 -0.67 -0.04 3.22 2.79 2oruA16 ARG 17 HD3 -0.13 -0.02 -0.20 -0.04 3.22 2.83 2oruA16 LYS 18 H -0.24 0.25 0.14 -0.55 8.42 8.01 2oruA16 LYS 18 HA -0.22 0.11 0.99 -0.75 4.32 4.44 2oruA16 LYS 18 HB2 -0.79 0.11 -0.03 -0.04 1.87 1.12 2oruA16 LYS 18 HB3 -2.38 0.01 -0.11 -0.04 1.79 -0.73 2oruA16 LYS 18 HG2 -0.66 -0.05 0.10 -0.04 1.46 0.81 2oruA16 LYS 18 HG3 -0.55 0.03 -0.15 -0.04 1.46 0.76 2oruA16 LYS 18 HD2 -2.06 0.03 -0.08 -0.04 1.69 -0.47 2oruA16 LYS 18 HD3 -1.77 0.00 -0.06 -0.04 1.68 -0.19 2oruA16 LYS 18 HE2 -0.37 0.01 -0.07 -0.04 2.99 2.52 2oruA16 LYS 18 HE3 -0.26 0.00 -0.04 -0.04 2.99 2.65 2oruA16 ASN 19 H -0.12 0.10 0.15 -0.55 8.53 8.12 2oruA16 ASN 19 HA -0.09 0.19 0.77 -0.75 4.76 4.88 2oruA16 ASN 19 HB2 -0.02 0.01 0.03 -0.04 2.88 2.86 2oruA16 ASN 19 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.83 2oruA16 ASN 19 HD21 -0.04 0.03 0.08 -0.04 7.03 7.06 2oruA16 ASN 19 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 2oruA16 GLU 20 H -0.10 0.05 0.05 -0.55 8.60 8.06 2oruA16 GLU 20 HA -0.07 0.30 0.74 -0.75 4.29 4.50 2oruA16 GLU 20 HB2 -0.04 0.05 0.06 -0.04 2.09 2.12 2oruA16 GLU 20 HB3 -0.03 0.03 -0.06 -0.04 1.99 1.88 2oruA16 GLU 20 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 2oruA16 GLU 20 HG3 -0.04 -0.11 0.10 -0.04 2.34 2.26