============================================================================= 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 0.042 -2.347 -8.455 -99.200 -91.000 TRP6 3 1.020 -1.122 -0.661 -9.624 -99.200 -91.000 TRP 5 1.040 7.123 6.341 -5.833 -99.200 -91.000 TRP6 5 1.020 5.002 7.316 -6.174 -99.200 -91.000 TRP 7 1.040 9.530 10.692 -14.651 -99.200 -91.000 TRP6 7 1.020 7.908 12.249 -13.939 -99.200 -91.000 TRP 14 1.040 7.949 10.957 -9.326 -99.200 -91.000 TRP6 14 1.020 9.823 9.525 -9.354 -99.200 -91.000 TRP 16 1.040 1.064 4.075 -6.622 -99.200 -91.000 TRP6 16 1.020 2.693 3.673 -4.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oruA20 LYS 1 HA -0.50 -0.02 0.11 -0.75 4.32 3.16 2oruA20 LYS 1 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 2oruA20 LYS 1 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 2oruA20 LYS 1 HG2 0.06 0.01 0.01 -0.04 1.46 1.49 2oruA20 LYS 1 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 2oruA20 LYS 1 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2oruA20 LYS 1 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2oruA20 LYS 1 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2oruA20 LYS 1 HE3 0.02 0.00 -0.00 -0.04 2.99 2.96 2oruA20 ALA 2 H -1.30 0.11 0.06 -0.55 8.40 6.72 2oruA20 ALA 2 HA -0.52 0.05 0.40 -0.75 4.34 3.52 2oruA20 ALA 2 HB3 -1.54 -0.03 0.10 -0.04 1.41 -0.10 2oruA20 TRP 3 H -0.51 0.05 -0.04 -0.55 7.97 6.92 2oruA20 TRP 3 HA 0.09 0.22 0.77 -0.75 4.62 4.95 2oruA20 TRP 3 HB2 0.25 0.08 -0.06 -0.04 3.23 3.45 2oruA20 TRP 3 HB3 0.12 -0.05 0.20 -0.04 3.23 3.46 2oruA20 TRP 3 HD1 0.01 0.22 -0.22 -0.04 7.22 7.18 2oruA20 TRP 3 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.08 2oruA20 TRP 3 HE3 0.31 -0.09 -0.68 -0.04 7.59 7.09 2oruA20 TRP 3 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.37 2oruA20 TRP 3 HZ3 0.19 0.13 -0.09 -0.04 7.13 7.33 2oruA20 TRP 3 HH2 0.06 0.01 -0.03 -0.04 7.19 7.19 2oruA20 THR 4 H 0.49 0.26 0.24 -0.55 8.28 8.71 2oruA20 THR 4 HA 0.38 0.06 0.39 -0.75 4.39 4.47 2oruA20 THR 4 HB 0.26 0.00 0.11 -0.04 4.32 4.65 2oruA20 THR 4 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.29 2oruA20 TRP 5 H 0.43 0.15 0.09 -0.55 7.97 8.10 2oruA20 TRP 5 HA -0.03 0.21 0.89 -0.75 4.62 4.93 2oruA20 TRP 5 HB2 -0.05 0.07 -0.04 -0.04 3.23 3.17 2oruA20 TRP 5 HB3 0.09 -0.03 0.18 -0.04 3.23 3.43 2oruA20 TRP 5 HD1 -0.07 -0.03 0.02 -0.04 7.22 7.09 2oruA20 TRP 5 HE1 -0.54 -0.03 -0.07 -0.04 10.20 9.52 2oruA20 TRP 5 HE3 -2.76 -0.01 -0.15 -0.04 7.59 4.64 2oruA20 TRP 5 HZ2 -0.27 -0.05 -0.02 -0.04 7.44 7.06 2oruA20 TRP 5 HZ3 -1.23 -0.05 -0.05 -0.04 7.13 5.76 2oruA20 TRP 5 HH2 -0.15 0.01 0.03 -0.04 7.19 7.04 2oruA20 THR 6 H -0.13 0.31 -0.00 -0.55 8.28 7.91 2oruA20 THR 6 HA 0.20 0.20 0.90 -0.75 4.39 4.93 2oruA20 THR 6 HB 0.06 -0.04 -0.11 -0.04 4.32 4.19 2oruA20 THR 6 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.96 2oruA20 TRP 7 H -0.31 0.12 0.12 -0.55 7.97 7.36 2oruA20 TRP 7 HA -2.16 0.01 0.46 -0.75 4.62 2.19 2oruA20 TRP 7 HB2 -2.24 0.04 0.06 -0.04 3.23 1.05 2oruA20 TRP 7 HB3 -0.76 0.00 0.13 -0.04 3.23 2.57 2oruA20 TRP 7 HD1 -0.32 0.01 -0.07 -0.04 7.22 6.79 2oruA20 TRP 7 HE1 -0.21 0.02 -0.08 -0.04 10.20 9.89 2oruA20 TRP 7 HE3 -2.44 -0.02 -0.08 -0.04 7.59 5.01 2oruA20 TRP 7 HZ2 -0.16 0.05 -0.07 -0.04 7.44 7.22 2oruA20 TRP 7 HZ3 -0.22 0.02 -0.36 -0.04 7.13 6.53 2oruA20 TRP 7 HH2 -0.12 0.20 -0.10 -0.04 7.19 7.13 2oruA20 ASN 8 H -1.42 0.12 -0.03 -0.55 8.53 6.66 2oruA20 ASN 8 HA -0.85 0.26 0.95 -0.75 4.76 4.38 2oruA20 ASN 8 HB2 -0.53 -0.00 0.14 -0.04 2.88 2.44 2oruA20 ASN 8 HB3 -0.59 0.10 0.31 -0.04 2.79 2.56 2oruA20 ASN 8 HD21 -0.28 -0.05 0.05 -0.04 7.03 6.71 2oruA20 ASN 8 HD22 -0.19 0.06 -0.00 -0.04 7.74 7.57 2oruA20 PRO 9 HA -0.73 0.09 0.36 -0.51 4.44 3.65 2oruA20 PRO 9 HB2 -0.10 0.08 -0.04 -0.04 2.28 2.18 2oruA20 PRO 9 HB3 0.18 0.04 0.03 -0.04 2.02 2.23 2oruA20 PRO 9 HG2 -0.29 0.05 -0.01 -0.04 2.03 1.73 2oruA20 PRO 9 HG3 -0.18 0.07 0.00 -0.04 2.03 1.88 2oruA20 PRO 9 HD2 -0.67 0.15 0.20 -0.04 3.68 3.32 2oruA20 PRO 9 HD3 -1.47 0.17 -0.22 -0.04 3.65 2.09 2oruA20 ALA 10 H -0.47 0.07 -0.41 -0.55 8.40 7.04 2oruA20 ALA 10 HA -0.16 0.09 0.33 -0.75 4.34 3.85 2oruA20 ALA 10 HB3 -0.18 0.01 0.01 -0.04 1.41 1.21 2oruA20 THR 11 H -0.33 0.05 -0.27 -0.55 8.28 7.18 2oruA20 THR 11 HA -0.08 0.25 0.92 -0.75 4.39 4.72 2oruA20 THR 11 HB -0.05 0.02 0.01 -0.04 4.32 4.25 2oruA20 THR 11 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 2oruA20 GLY 12 H -0.40 0.20 0.13 -0.55 8.43 7.81 2oruA20 GLY 12 HA2 0.15 -0.02 0.29 -0.51 4.01 3.92 2oruA20 GLY 12 HA3 0.10 0.23 0.86 -0.51 4.01 4.69 2oruA20 LYS 13 H -0.23 0.09 0.06 -0.55 8.42 7.78 2oruA20 LYS 13 HA 0.34 0.16 0.90 -0.75 4.32 4.97 2oruA20 LYS 13 HB2 0.16 0.04 -0.02 -0.04 1.87 2.01 2oruA20 LYS 13 HB3 0.10 0.05 -0.20 -0.04 1.79 1.71 2oruA20 LYS 13 HG2 -0.03 -0.08 -0.03 -0.04 1.46 1.27 2oruA20 LYS 13 HG3 -0.00 0.02 -0.27 -0.04 1.46 1.16 2oruA20 LYS 13 HD2 0.08 0.02 -0.08 -0.04 1.69 1.67 2oruA20 LYS 13 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2oruA20 LYS 13 HE2 0.12 0.09 -0.15 -0.04 2.99 3.01 2oruA20 LYS 13 HE3 0.11 -0.00 -0.05 -0.04 2.99 3.01 2oruA20 TRP 14 H 0.59 0.16 0.10 -0.55 7.97 8.27 2oruA20 TRP 14 HA -0.43 -0.12 0.50 -0.75 4.62 3.82 2oruA20 TRP 14 HB2 -0.29 -0.01 0.15 -0.04 3.23 3.04 2oruA20 TRP 14 HB3 -1.84 0.10 -0.08 -0.04 3.23 1.38 2oruA20 TRP 14 HD1 0.23 0.00 0.08 -0.04 7.22 7.49 2oruA20 TRP 14 HE1 -0.15 0.04 -0.01 -0.04 10.20 10.03 2oruA20 TRP 14 HE3 -0.99 0.13 -0.60 -0.04 7.59 6.08 2oruA20 TRP 14 HZ2 -0.18 0.02 -0.02 -0.04 7.44 7.22 2oruA20 TRP 14 HZ3 -0.10 0.04 -0.02 -0.04 7.13 7.01 2oruA20 TRP 14 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 2oruA20 THR 15 H -0.45 0.09 0.37 -0.55 8.28 7.74 2oruA20 THR 15 HA -0.17 0.15 0.93 -0.75 4.39 4.55 2oruA20 THR 15 HB 0.08 -0.00 0.11 -0.04 4.32 4.47 2oruA20 THR 15 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2oruA20 TRP 16 H 0.26 0.08 0.16 -0.55 7.97 7.93 2oruA20 TRP 16 HA 0.33 0.31 0.62 -0.75 4.62 5.13 2oruA20 TRP 16 HB2 0.15 -0.04 0.06 -0.04 3.23 3.36 2oruA20 TRP 16 HB3 0.29 -0.03 -0.01 -0.04 3.23 3.44 2oruA20 TRP 16 HD1 0.07 -0.02 0.09 -0.04 7.22 7.33 2oruA20 TRP 16 HE1 0.10 0.02 0.03 -0.04 10.20 10.31 2oruA20 TRP 16 HE3 0.32 0.29 -0.32 -0.04 7.59 7.84 2oruA20 TRP 16 HZ2 -0.27 0.01 0.00 -0.04 7.44 7.13 2oruA20 TRP 16 HZ3 0.11 0.05 -0.08 -0.04 7.13 7.17 2oruA20 TRP 16 HH2 -0.37 0.02 -0.01 -0.04 7.19 6.78 2oruA20 ARG 17 H 0.56 0.50 0.21 -0.55 8.46 9.18 2oruA20 ARG 17 HA 0.18 0.18 0.95 -0.75 4.34 4.89 2oruA20 ARG 17 HB2 0.12 -0.07 0.00 -0.04 1.90 1.91 2oruA20 ARG 17 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2oruA20 ARG 17 HG2 0.07 0.04 -0.11 -0.04 1.67 1.63 2oruA20 ARG 17 HG3 -0.02 -0.03 -0.11 -0.04 1.67 1.47 2oruA20 ARG 17 HD2 0.08 0.16 -0.83 -0.04 3.22 2.58 2oruA20 ARG 17 HD3 -0.13 -0.02 -0.21 -0.04 3.22 2.83 2oruA20 LYS 18 H -0.24 0.25 0.16 -0.55 8.42 8.05 2oruA20 LYS 18 HA -0.21 0.13 0.99 -0.75 4.32 4.48 2oruA20 LYS 18 HB2 -0.79 -0.07 0.05 -0.04 1.87 1.02 2oruA20 LYS 18 HB3 -2.37 0.04 -0.08 -0.04 1.79 -0.67 2oruA20 LYS 18 HG2 -0.66 -0.02 0.14 -0.04 1.46 0.88 2oruA20 LYS 18 HG3 -0.55 0.06 -0.05 -0.04 1.46 0.88 2oruA20 LYS 18 HD2 -2.06 0.00 -0.05 -0.04 1.69 -0.46 2oruA20 LYS 18 HD3 -1.76 0.02 -0.04 -0.04 1.68 -0.14 2oruA20 LYS 18 HE2 -0.37 0.03 -0.02 -0.04 2.99 2.59 2oruA20 LYS 18 HE3 -0.26 0.00 -0.02 -0.04 2.99 2.67 2oruA20 ASN 19 H -0.12 0.16 0.10 -0.55 8.53 8.12 2oruA20 ASN 19 HA -0.10 0.26 0.88 -0.75 4.76 5.05 2oruA20 ASN 19 HB2 -0.02 -0.00 0.08 -0.04 2.88 2.89 2oruA20 ASN 19 HB3 -0.03 0.03 0.18 -0.04 2.79 2.92 2oruA20 ASN 19 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2oruA20 ASN 19 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 2oruA20 GLU 20 H -0.19 0.06 -0.22 -0.55 8.60 7.70 2oruA20 GLU 20 HA -0.06 0.29 0.75 -0.75 4.29 4.52 2oruA20 GLU 20 HB2 -0.12 -0.02 0.05 -0.04 2.09 1.96 2oruA20 GLU 20 HB3 -0.05 0.05 0.05 -0.04 1.99 2.01 2oruA20 GLU 20 HG2 -0.04 -0.12 -0.18 -0.04 2.34 1.97 2oruA20 GLU 20 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.32