============================================================================= 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 0.083 -2.286 -8.342 -99.200 -91.000 TRP6 3 1.020 -1.073 -0.583 -9.494 -99.200 -91.000 TRP 5 1.040 7.404 6.315 -5.938 -99.200 -91.000 TRP6 5 1.020 5.284 7.309 -6.229 -99.200 -91.000 TRP 7 1.040 9.508 10.636 -14.824 -99.200 -91.000 TRP6 7 1.020 7.922 12.194 -14.035 -99.200 -91.000 TRP 14 1.040 8.140 10.911 -9.477 -99.200 -91.000 TRP6 14 1.020 9.987 9.448 -9.593 -99.200 -91.000 TRP 16 1.040 1.284 4.114 -6.540 -99.200 -91.000 TRP6 16 1.020 2.973 3.693 -4.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oruA12 LYS 1 HA -0.79 -0.11 0.19 -0.75 4.32 2.86 2oruA12 LYS 1 HB2 -0.14 -0.02 0.02 -0.04 1.87 1.69 2oruA12 LYS 1 HB3 -0.16 0.01 -0.05 -0.04 1.79 1.54 2oruA12 LYS 1 HG2 -0.15 0.03 -0.22 -0.04 1.46 1.08 2oruA12 LYS 1 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2oruA12 LYS 1 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2oruA12 LYS 1 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 2oruA12 LYS 1 HE2 0.21 0.08 -0.13 -0.04 2.99 3.11 2oruA12 LYS 1 HE3 0.22 -0.02 -0.04 -0.04 2.99 3.11 2oruA12 ALA 2 H -1.26 0.06 0.06 -0.55 8.40 6.71 2oruA12 ALA 2 HA -0.52 0.24 0.96 -0.75 4.34 4.26 2oruA12 ALA 2 HB3 -1.52 -0.03 0.03 -0.04 1.41 -0.15 2oruA12 TRP 3 H -0.56 0.06 0.12 -0.55 7.97 7.05 2oruA12 TRP 3 HA 0.08 0.22 0.83 -0.75 4.62 5.00 2oruA12 TRP 3 HB2 0.25 0.08 -0.02 -0.04 3.23 3.50 2oruA12 TRP 3 HB3 0.12 -0.04 0.22 -0.04 3.23 3.49 2oruA12 TRP 3 HD1 0.00 0.21 -0.24 -0.04 7.22 7.15 2oruA12 TRP 3 HE1 -0.02 0.04 -0.10 -0.04 10.20 10.08 2oruA12 TRP 3 HE3 0.31 -0.09 -0.66 -0.04 7.59 7.10 2oruA12 TRP 3 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.37 2oruA12 TRP 3 HZ3 0.20 0.13 -0.10 -0.04 7.13 7.32 2oruA12 TRP 3 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 2oruA12 THR 4 H 0.49 0.26 0.26 -0.55 8.28 8.74 2oruA12 THR 4 HA 0.39 0.07 0.40 -0.75 4.39 4.50 2oruA12 THR 4 HB 0.27 -0.02 0.09 -0.04 4.32 4.62 2oruA12 THR 4 HG23 0.20 0.00 -0.03 -0.04 1.22 1.36 2oruA12 TRP 5 H 0.43 0.15 0.09 -0.55 7.97 8.10 2oruA12 TRP 5 HA -0.03 0.21 0.90 -0.75 4.62 4.94 2oruA12 TRP 5 HB2 -0.03 0.06 -0.04 -0.04 3.23 3.19 2oruA12 TRP 5 HB3 0.09 -0.03 0.19 -0.04 3.23 3.44 2oruA12 TRP 5 HD1 -0.08 -0.03 0.02 -0.04 7.22 7.09 2oruA12 TRP 5 HE1 -0.55 -0.03 -0.06 -0.04 10.20 9.52 2oruA12 TRP 5 HE3 -2.72 -0.01 -0.12 -0.04 7.59 4.70 2oruA12 TRP 5 HZ2 -0.27 -0.05 -0.02 -0.04 7.44 7.06 2oruA12 TRP 5 HZ3 -1.23 -0.05 -0.05 -0.04 7.13 5.75 2oruA12 TRP 5 HH2 -0.15 0.02 0.03 -0.04 7.19 7.05 2oruA12 THR 6 H -0.11 0.29 -0.00 -0.55 8.28 7.91 2oruA12 THR 6 HA 0.19 0.20 0.91 -0.75 4.39 4.94 2oruA12 THR 6 HB 0.06 -0.04 -0.09 -0.04 4.32 4.21 2oruA12 THR 6 HG23 -0.11 0.04 -0.13 -0.04 1.22 0.98 2oruA12 TRP 7 H -0.29 0.12 0.13 -0.55 7.97 7.38 2oruA12 TRP 7 HA -2.16 0.02 0.47 -0.75 4.62 2.19 2oruA12 TRP 7 HB2 -2.28 0.04 0.07 -0.04 3.23 1.01 2oruA12 TRP 7 HB3 -0.76 0.01 0.14 -0.04 3.23 2.57 2oruA12 TRP 7 HD1 -0.33 0.01 -0.07 -0.04 7.22 6.79 2oruA12 TRP 7 HE1 -0.22 0.02 -0.08 -0.04 10.20 9.89 2oruA12 TRP 7 HE3 -2.53 -0.01 -0.07 -0.04 7.59 4.94 2oruA12 TRP 7 HZ2 -0.16 0.05 -0.07 -0.04 7.44 7.21 2oruA12 TRP 7 HZ3 -0.23 0.01 -0.35 -0.04 7.13 6.51 2oruA12 TRP 7 HH2 -0.12 0.20 -0.10 -0.04 7.19 7.12 2oruA12 ASN 8 H -1.44 0.12 -0.02 -0.55 8.53 6.64 2oruA12 ASN 8 HA -0.85 0.26 0.95 -0.75 4.76 4.37 2oruA12 ASN 8 HB2 -0.53 0.01 0.12 -0.04 2.88 2.44 2oruA12 ASN 8 HB3 -0.60 0.10 0.29 -0.04 2.79 2.54 2oruA12 ASN 8 HD21 -0.27 -0.04 0.05 -0.04 7.03 6.73 2oruA12 ASN 8 HD22 -0.19 0.06 -0.00 -0.04 7.74 7.57 2oruA12 PRO 9 HA -0.72 0.09 0.35 -0.51 4.44 3.65 2oruA12 PRO 9 HB2 -0.11 0.08 -0.04 -0.04 2.28 2.17 2oruA12 PRO 9 HB3 0.18 0.04 0.03 -0.04 2.02 2.22 2oruA12 PRO 9 HG2 -0.29 0.05 -0.01 -0.04 2.03 1.73 2oruA12 PRO 9 HG3 -0.19 0.07 -0.00 -0.04 2.03 1.87 2oruA12 PRO 9 HD2 -0.67 0.15 0.20 -0.04 3.68 3.31 2oruA12 PRO 9 HD3 -1.47 0.17 -0.22 -0.04 3.65 2.08 2oruA12 ALA 10 H -0.47 0.07 -0.40 -0.55 8.40 7.06 2oruA12 ALA 10 HA -0.16 0.09 0.32 -0.75 4.34 3.83 2oruA12 ALA 10 HB3 -0.18 0.01 0.02 -0.04 1.41 1.22 2oruA12 THR 11 H -0.32 0.03 -0.30 -0.55 8.28 7.13 2oruA12 THR 11 HA -0.08 0.25 0.92 -0.75 4.39 4.73 2oruA12 THR 11 HB -0.05 0.02 0.01 -0.04 4.32 4.26 2oruA12 THR 11 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.97 2oruA12 GLY 12 H -0.40 0.20 0.15 -0.55 8.43 7.84 2oruA12 GLY 12 HA2 0.16 -0.02 0.28 -0.51 4.01 3.92 2oruA12 GLY 12 HA3 0.10 0.24 0.89 -0.51 4.01 4.73 2oruA12 LYS 13 H -0.22 0.08 0.08 -0.55 8.42 7.80 2oruA12 LYS 13 HA 0.34 0.16 0.91 -0.75 4.32 4.97 2oruA12 LYS 13 HB2 0.15 0.06 -0.05 -0.04 1.87 1.99 2oruA12 LYS 13 HB3 0.11 0.06 -0.16 -0.04 1.79 1.76 2oruA12 LYS 13 HG2 -0.03 -0.09 -0.03 -0.04 1.46 1.26 2oruA12 LYS 13 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.30 2oruA12 LYS 13 HD2 0.09 0.03 -0.07 -0.04 1.69 1.69 2oruA12 LYS 13 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 2oruA12 LYS 13 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 2oruA12 LYS 13 HE3 0.06 0.01 -0.04 -0.04 2.99 2.99 2oruA12 TRP 14 H 0.60 0.17 0.09 -0.55 7.97 8.29 2oruA12 TRP 14 HA -0.41 -0.14 0.49 -0.75 4.62 3.80 2oruA12 TRP 14 HB2 -0.28 -0.00 0.14 -0.04 3.23 3.05 2oruA12 TRP 14 HB3 -1.84 0.10 -0.08 -0.04 3.23 1.37 2oruA12 TRP 14 HD1 0.23 0.01 0.08 -0.04 7.22 7.50 2oruA12 TRP 14 HE1 -0.18 0.04 -0.01 -0.04 10.20 10.01 2oruA12 TRP 14 HE3 -1.00 0.13 -0.62 -0.04 7.59 6.06 2oruA12 TRP 14 HZ2 -0.20 0.02 -0.01 -0.04 7.44 7.21 2oruA12 TRP 14 HZ3 -0.11 0.04 -0.02 -0.04 7.13 7.00 2oruA12 TRP 14 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 2oruA12 THR 15 H -0.45 0.07 0.36 -0.55 8.28 7.72 2oruA12 THR 15 HA -0.15 0.15 0.94 -0.75 4.39 4.57 2oruA12 THR 15 HB 0.08 -0.00 0.12 -0.04 4.32 4.48 2oruA12 THR 15 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2oruA12 TRP 16 H 0.27 0.09 0.17 -0.55 7.97 7.95 2oruA12 TRP 16 HA 0.34 0.29 0.63 -0.75 4.62 5.13 2oruA12 TRP 16 HB2 0.15 -0.04 0.07 -0.04 3.23 3.37 2oruA12 TRP 16 HB3 0.30 -0.04 0.03 -0.04 3.23 3.48 2oruA12 TRP 16 HD1 0.07 -0.02 0.09 -0.04 7.22 7.32 2oruA12 TRP 16 HE1 0.09 0.03 0.02 -0.04 10.20 10.30 2oruA12 TRP 16 HE3 0.33 0.35 -0.24 -0.04 7.59 7.98 2oruA12 TRP 16 HZ2 -0.28 0.02 -0.00 -0.04 7.44 7.14 2oruA12 TRP 16 HZ3 0.12 0.04 -0.05 -0.04 7.13 7.20 2oruA12 TRP 16 HH2 -0.38 0.02 -0.00 -0.04 7.19 6.79 2oruA12 ARG 17 H 0.57 0.43 0.19 -0.55 8.46 9.10 2oruA12 ARG 17 HA 0.18 0.18 0.95 -0.75 4.34 4.89 2oruA12 ARG 17 HB2 0.12 -0.07 0.00 -0.04 1.90 1.92 2oruA12 ARG 17 HB3 0.03 0.03 0.01 -0.04 1.80 1.82 2oruA12 ARG 17 HG2 0.08 0.03 -0.14 -0.04 1.67 1.60 2oruA12 ARG 17 HG3 -0.02 -0.02 -0.11 -0.04 1.67 1.48 2oruA12 ARG 17 HD2 0.07 0.19 -0.75 -0.04 3.22 2.69 2oruA12 ARG 17 HD3 -0.12 -0.01 -0.20 -0.04 3.22 2.84 2oruA12 LYS 18 H -0.25 0.25 0.16 -0.55 8.42 8.03 2oruA12 LYS 18 HA -0.22 0.15 0.98 -0.75 4.32 4.47 2oruA12 LYS 18 HB2 -0.79 -0.01 -0.00 -0.04 1.87 1.03 2oruA12 LYS 18 HB3 -2.38 0.05 -0.09 -0.04 1.79 -0.68 2oruA12 LYS 18 HG2 -0.65 -0.02 0.15 -0.04 1.46 0.91 2oruA12 LYS 18 HG3 -0.55 -0.04 -0.04 -0.04 1.46 0.79 2oruA12 LYS 18 HD2 -2.00 0.03 -0.06 -0.04 1.69 -0.38 2oruA12 LYS 18 HD3 -1.82 0.04 -0.04 -0.04 1.68 -0.19 2oruA12 LYS 18 HE2 -0.24 0.03 -0.02 -0.04 2.99 2.72 2oruA12 LYS 18 HE3 -0.32 0.00 0.00 -0.04 2.99 2.63 2oruA12 ASN 19 H -0.12 0.21 0.03 -0.55 8.53 8.10 2oruA12 ASN 19 HA -0.10 0.21 0.90 -0.75 4.76 5.02 2oruA12 ASN 19 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 2oruA12 ASN 19 HB3 -0.03 0.04 0.13 -0.04 2.79 2.88 2oruA12 ASN 19 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 2oruA12 ASN 19 HD22 -0.02 -0.00 -0.10 -0.04 7.74 7.58 2oruA12 GLU 20 H -0.15 0.18 -0.22 -0.55 8.60 7.86 2oruA12 GLU 20 HA -0.05 0.27 0.72 -0.75 4.29 4.47 2oruA12 GLU 20 HB2 -0.05 0.05 0.05 -0.04 2.09 2.09 2oruA12 GLU 20 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.79 2oruA12 GLU 20 HG2 -0.19 -0.05 -0.03 -0.04 2.34 2.03 2oruA12 GLU 20 HG3 -0.09 0.03 0.02 -0.04 2.34 2.26