============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 12 1.040 6.781 6.163 -1.689 -99.200 -91.000 TRP6 12 1.020 6.172 8.388 -2.183 -99.200 -91.000 TYR 15 0.840 -0.866 9.133 5.500 -99.200 -91.000 TYR 23 0.840 -3.430 12.759 0.831 -99.200 -91.000 TYR 24 0.840 -1.069 6.328 -3.161 -99.200 -91.000 TRP 34 1.040 -2.806 15.096 -6.238 -99.200 -91.000 TRP6 34 1.020 -4.784 14.950 -4.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yshA9 GLY 1 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 2yshA9 GLY 1 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.64 2yshA9 SER 2 H -0.00 0.15 0.14 -0.55 8.46 8.21 2yshA9 SER 2 HA 0.00 0.20 0.91 -0.75 4.49 4.85 2yshA9 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2yshA9 SER 2 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2yshA9 SER 3 H 0.00 0.28 0.21 -0.55 8.46 8.41 2yshA9 SER 3 HA 0.00 0.08 0.49 -0.75 4.49 4.31 2yshA9 SER 3 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 2yshA9 SER 3 HB3 0.00 0.15 -0.31 -0.04 3.93 3.73 2yshA9 GLY 4 H 0.01 0.16 -0.01 -0.55 8.43 8.05 2yshA9 GLY 4 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2yshA9 GLY 4 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 2yshA9 SER 5 H 0.01 0.30 0.09 -0.55 8.46 8.31 2yshA9 SER 5 HA 0.02 0.12 0.62 -0.75 4.49 4.50 2yshA9 SER 5 HB2 0.01 0.01 -0.12 -0.04 3.95 3.81 2yshA9 SER 5 HB3 0.02 -0.10 0.01 -0.04 3.93 3.82 2yshA9 SER 6 H 0.02 0.10 0.13 -0.55 8.46 8.17 2yshA9 SER 6 HA -0.00 0.16 0.70 -0.75 4.49 4.59 2yshA9 SER 6 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2yshA9 SER 6 HB3 0.02 -0.06 0.19 -0.04 3.93 4.04 2yshA9 GLY 7 H -0.01 -0.01 0.04 -0.55 8.43 7.90 2yshA9 GLY 7 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.72 2yshA9 GLY 7 HA3 -0.03 0.27 0.85 -0.51 4.01 4.59 2yshA9 LEU 8 H -0.09 0.15 0.13 -0.55 8.37 8.01 2yshA9 LEU 8 HA -0.16 0.24 0.95 -0.75 4.35 4.64 2yshA9 LEU 8 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.45 2yshA9 LEU 8 HB3 -0.28 0.01 0.08 -0.04 1.64 1.41 2yshA9 LEU 8 HG -0.25 -0.09 -0.10 -0.04 1.64 1.16 2yshA9 LEU 8 HD13 -1.06 0.00 -0.15 -0.04 0.93 -0.32 2yshA9 LEU 8 HD23 -0.22 -0.00 -0.27 -0.04 0.89 0.35 2yshA9 PRO 9 HA -0.00 0.14 0.43 -0.51 4.44 4.49 2yshA9 PRO 9 HB2 0.11 0.04 -0.08 -0.04 2.28 2.30 2yshA9 PRO 9 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2yshA9 PRO 9 HG2 0.16 -0.11 0.04 -0.04 2.03 2.08 2yshA9 PRO 9 HG3 -0.10 0.11 0.07 -0.04 2.03 2.07 2yshA9 PRO 9 HD2 -0.27 0.02 0.25 -0.04 3.68 3.64 2yshA9 PRO 9 HD3 -0.17 0.22 0.20 -0.04 3.65 3.87 2yshA9 PRO 10 HA 0.01 0.09 0.46 -0.51 4.44 4.48 2yshA9 PRO 10 HB2 0.01 0.03 0.17 -0.04 2.28 2.45 2yshA9 PRO 10 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2yshA9 PRO 10 HG2 0.02 0.02 0.16 -0.04 2.03 2.20 2yshA9 PRO 10 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2yshA9 PRO 10 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 2yshA9 PRO 10 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 2yshA9 GLY 11 H 0.06 0.33 0.32 -0.55 8.43 8.59 2yshA9 GLY 11 HA2 -0.02 0.02 0.33 -0.51 4.01 3.84 2yshA9 GLY 11 HA3 0.02 0.08 0.46 -0.51 4.01 4.05 2yshA9 TRP 12 H 0.26 0.34 0.14 -0.55 7.97 8.16 2yshA9 TRP 12 HA -0.07 0.01 0.69 -0.75 4.62 4.50 2yshA9 TRP 12 HB2 -0.14 0.11 0.11 -0.04 3.23 3.27 2yshA9 TRP 12 HB3 -0.16 0.04 -0.04 -0.04 3.23 3.03 2yshA9 TRP 12 HD1 -0.04 0.02 -0.11 -0.04 7.22 7.04 2yshA9 TRP 12 HE1 -0.01 0.04 -0.12 -0.04 10.20 10.07 2yshA9 TRP 12 HE3 0.01 0.06 -0.17 -0.04 7.59 7.45 2yshA9 TRP 12 HZ2 0.02 0.00 -0.28 -0.04 7.44 7.14 2yshA9 TRP 12 HZ3 0.06 0.08 -0.18 -0.04 7.13 7.05 2yshA9 TRP 12 HH2 0.04 0.16 -0.26 -0.04 7.19 7.09 2yshA9 GLN 13 H -0.00 0.19 0.21 -0.55 8.47 8.33 2yshA9 GLN 13 HA -0.19 0.19 0.86 -0.75 4.36 4.47 2yshA9 GLN 13 HB2 -0.21 0.15 0.14 -0.04 2.15 2.20 2yshA9 GLN 13 HB3 -0.64 0.02 0.02 -0.04 2.02 1.38 2yshA9 GLN 13 HG2 -0.10 -0.03 -0.08 -0.04 2.40 2.15 2yshA9 GLN 13 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 2yshA9 GLN 13 HE21 -0.08 0.05 -0.46 -0.04 6.97 6.44 2yshA9 GLN 13 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 2yshA9 SER 14 H -0.39 0.22 0.15 -0.55 8.46 7.89 2yshA9 SER 14 HA -0.07 0.12 1.06 -0.75 4.49 4.85 2yshA9 SER 14 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 2yshA9 SER 14 HB3 -0.28 -0.02 -0.09 -0.04 3.93 3.50 2yshA9 TYR 15 H -0.23 0.50 0.35 -0.55 8.29 8.36 2yshA9 TYR 15 HA -0.06 0.20 0.95 -0.75 4.56 4.89 2yshA9 TYR 15 HB2 -0.75 0.00 -0.07 -0.04 3.06 2.20 2yshA9 TYR 15 HB3 -0.12 -0.00 0.10 -0.04 2.98 2.92 2yshA9 TYR 15 HD2 -0.17 0.02 -0.10 -0.04 7.15 6.87 2yshA9 TYR 15 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.72 2yshA9 LEU 16 H 0.19 0.20 0.18 -0.55 8.37 8.39 2yshA9 LEU 16 HA 0.23 0.11 1.15 -0.75 4.35 5.08 2yshA9 LEU 16 HB2 0.12 -0.05 0.09 -0.04 1.64 1.76 2yshA9 LEU 16 HB3 0.13 0.15 0.03 -0.04 1.64 1.91 2yshA9 LEU 16 HG 0.09 -0.08 -0.26 -0.04 1.64 1.35 2yshA9 LEU 16 HD13 0.07 0.00 -0.03 -0.04 0.93 0.94 2yshA9 LEU 16 HD23 0.11 0.07 0.00 -0.04 0.89 1.03 2yshA9 SER 17 H 0.27 0.67 0.15 -0.55 8.46 9.01 2yshA9 SER 17 HA 0.11 0.14 0.42 -0.75 4.49 4.40 2yshA9 SER 17 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 2yshA9 SER 17 HB3 0.13 0.03 0.02 -0.04 3.93 4.06 2yshA9 PRO 18 HA 0.05 0.15 0.38 -0.51 4.44 4.51 2yshA9 PRO 18 HB2 0.02 0.04 0.13 -0.04 2.28 2.43 2yshA9 PRO 18 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 2yshA9 PRO 18 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2yshA9 PRO 18 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2yshA9 PRO 18 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 2yshA9 PRO 18 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 2yshA9 GLN 19 H 0.06 -0.18 -0.99 -0.55 8.47 6.81 2yshA9 GLN 19 HA 0.03 0.27 0.91 -0.75 4.36 4.82 2yshA9 GLN 19 HB2 0.05 -0.10 -0.00 -0.04 2.15 2.06 2yshA9 GLN 19 HB3 0.04 0.02 -0.03 -0.04 2.02 2.01 2yshA9 GLN 19 HG2 0.03 0.03 -0.24 -0.04 2.40 2.18 2yshA9 GLN 19 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 2yshA9 GLN 19 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.91 2yshA9 GLN 19 HE22 0.01 0.01 0.02 -0.04 7.69 7.70 2yshA9 GLY 20 H 0.08 -0.01 -0.03 -0.55 8.43 7.93 2yshA9 GLY 20 HA2 0.07 0.08 0.31 -0.51 4.01 3.95 2yshA9 GLY 20 HA3 0.05 0.19 0.77 -0.51 4.01 4.51 2yshA9 ARG 21 H 0.10 -0.04 0.04 -0.55 8.46 8.00 2yshA9 ARG 21 HA 0.11 0.13 0.41 -0.75 4.34 4.23 2yshA9 ARG 21 HB2 0.14 0.00 0.11 -0.04 1.90 2.11 2yshA9 ARG 21 HB3 0.28 -0.05 -0.02 -0.04 1.80 1.97 2yshA9 ARG 21 HG2 0.28 0.02 0.01 -0.04 1.67 1.94 2yshA9 ARG 21 HG3 0.21 -0.08 0.15 -0.04 1.67 1.91 2yshA9 ARG 21 HD2 0.05 0.01 0.03 -0.04 3.22 3.27 2yshA9 ARG 21 HD3 0.00 0.01 0.02 -0.04 3.22 3.20 2yshA9 ARG 22 H 0.17 0.18 0.22 -0.55 8.46 8.48 2yshA9 ARG 22 HA 0.20 0.19 1.18 -0.75 4.34 5.16 2yshA9 ARG 22 HB2 0.11 0.08 0.04 -0.04 1.90 2.08 2yshA9 ARG 22 HB3 0.09 -0.05 0.20 -0.04 1.80 2.00 2yshA9 ARG 22 HG2 0.09 -0.09 -0.21 -0.04 1.67 1.43 2yshA9 ARG 22 HG3 0.13 0.18 0.05 -0.04 1.67 1.98 2yshA9 ARG 22 HD2 0.19 -0.03 -0.05 -0.04 3.22 3.30 2yshA9 ARG 22 HD3 0.10 0.03 -0.01 -0.04 3.22 3.29 2yshA9 TYR 23 H 0.18 0.55 0.29 -0.55 8.29 8.76 2yshA9 TYR 23 HA -0.30 -0.12 0.99 -0.75 4.56 4.37 2yshA9 TYR 23 HB2 -0.53 0.25 0.31 -0.04 3.06 3.05 2yshA9 TYR 23 HB3 -0.33 -0.04 -0.12 -0.04 2.98 2.45 2yshA9 TYR 23 HD2 -0.14 0.06 -0.11 -0.04 7.15 6.92 2yshA9 TYR 23 HE2 -0.02 0.05 -0.41 -0.04 6.85 6.43 2yshA9 TYR 24 H -0.14 0.10 0.15 -0.55 8.29 7.85 2yshA9 TYR 24 HA -0.17 0.21 1.09 -0.75 4.56 4.93 2yshA9 TYR 24 HB2 0.08 -0.09 -0.19 -0.04 3.06 2.82 2yshA9 TYR 24 HB3 0.17 0.17 0.06 -0.04 2.98 3.34 2yshA9 TYR 24 HD2 -0.12 0.04 -0.32 -0.04 7.15 6.71 2yshA9 TYR 24 HE2 -0.04 0.17 -0.39 -0.04 6.85 6.55 2yshA9 VAL 25 H 0.20 0.50 0.20 -0.55 8.24 8.59 2yshA9 VAL 25 HA 0.24 0.15 0.81 -0.75 4.13 4.57 2yshA9 VAL 25 HB 0.32 -0.05 -0.05 -0.04 2.12 2.30 2yshA9 VAL 25 HG13 0.07 0.04 -0.20 -0.04 0.97 0.84 2yshA9 VAL 25 HG23 0.18 0.00 -0.18 -0.04 0.95 0.91 2yshA9 ASN 26 H -0.08 0.59 0.24 -0.55 8.53 8.73 2yshA9 ASN 26 HA -0.79 0.06 0.64 -0.75 4.76 3.92 2yshA9 ASN 26 HB2 -1.62 0.10 0.07 -0.04 2.88 1.40 2yshA9 ASN 26 HB3 -0.42 -0.27 0.09 -0.04 2.79 2.15 2yshA9 ASN 26 HD21 -2.53 0.06 -0.04 -0.04 7.03 4.48 2yshA9 ASN 26 HD22 -0.74 0.06 -0.01 -0.04 7.74 7.02 2yshA9 THR 27 H -0.37 0.12 0.24 -0.55 8.28 7.72 2yshA9 THR 27 HA -0.09 0.26 0.78 -0.75 4.39 4.58 2yshA9 THR 27 HB -0.07 0.06 0.01 -0.04 4.32 4.28 2yshA9 THR 27 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 2yshA9 THR 28 H -0.23 0.01 0.14 -0.55 8.28 7.65 2yshA9 THR 28 HA -0.09 0.16 0.41 -0.75 4.39 4.11 2yshA9 THR 28 HB -0.16 -0.17 0.16 -0.04 4.32 4.11 2yshA9 THR 28 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 2yshA9 THR 29 H -0.18 -0.01 -0.04 -0.55 8.28 7.50 2yshA9 THR 29 HA -0.05 0.18 0.44 -0.75 4.39 4.21 2yshA9 THR 29 HB -0.05 0.01 0.03 -0.04 4.32 4.26 2yshA9 THR 29 HG23 -0.11 -0.05 -0.14 -0.04 1.22 0.88 2yshA9 ASN 30 H -0.15 -0.19 -0.75 -0.55 8.53 6.90 2yshA9 ASN 30 HA -0.08 0.36 0.17 -0.75 4.76 4.46 2yshA9 ASN 30 HB2 -0.03 0.17 0.20 -0.04 2.88 3.18 2yshA9 ASN 30 HB3 -0.03 -0.06 0.12 -0.04 2.79 2.78 2yshA9 ASN 30 HD21 -0.04 -0.10 0.01 -0.04 7.03 6.87 2yshA9 ASN 30 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2yshA9 GLU 31 H -0.10 -0.12 -0.11 -0.55 8.60 7.73 2yshA9 GLU 31 HA 0.03 0.24 0.83 -0.75 4.29 4.64 2yshA9 GLU 31 HB2 0.05 -0.14 -0.02 -0.04 2.09 1.93 2yshA9 GLU 31 HB3 0.13 0.12 -0.07 -0.04 1.99 2.13 2yshA9 GLU 31 HG2 0.02 0.06 -0.22 -0.04 2.34 2.16 2yshA9 GLU 31 HG3 0.07 -0.11 -0.02 -0.04 2.34 2.24 2yshA9 THR 32 H 0.05 0.17 0.19 -0.55 8.28 8.14 2yshA9 THR 32 HA 0.11 0.13 0.92 -0.75 4.39 4.80 2yshA9 THR 32 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 2yshA9 THR 32 HG23 -0.11 0.02 0.04 -0.04 1.22 1.12 2yshA9 THR 33 H 0.10 0.49 0.35 -0.55 8.28 8.68 2yshA9 THR 33 HA 0.05 0.19 0.84 -0.75 4.39 4.71 2yshA9 THR 33 HB 0.24 0.02 -0.11 -0.04 4.32 4.42 2yshA9 THR 33 HG23 0.16 -0.11 -0.29 -0.04 1.22 0.93 2yshA9 TRP 34 H 0.17 0.28 0.14 -0.55 7.97 8.02 2yshA9 TRP 34 HA -0.01 0.12 1.09 -0.75 4.62 5.07 2yshA9 TRP 34 HB2 -0.02 0.02 0.17 -0.04 3.23 3.35 2yshA9 TRP 34 HB3 -0.05 0.06 0.05 -0.04 3.23 3.25 2yshA9 TRP 34 HD1 0.01 0.01 -0.06 -0.04 7.22 7.14 2yshA9 TRP 34 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.09 2yshA9 TRP 34 HE3 -0.02 0.06 0.05 -0.04 7.59 7.64 2yshA9 TRP 34 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.30 2yshA9 TRP 34 HZ3 -0.03 -0.07 -0.09 -0.04 7.13 6.90 2yshA9 TRP 34 HH2 -0.11 -0.03 -0.03 -0.04 7.19 6.97 2yshA9 GLU 35 H -0.28 0.05 0.25 -0.55 8.60 8.07 2yshA9 GLU 35 HA -2.06 -0.01 0.25 -0.75 4.29 1.71 2yshA9 GLU 35 HB2 -0.08 0.11 0.07 -0.04 2.09 2.14 2yshA9 GLU 35 HB3 -0.05 0.09 0.10 -0.04 1.99 2.09 2yshA9 GLU 35 HG2 0.05 -0.04 0.12 -0.04 2.34 2.44 2yshA9 GLU 35 HG3 -0.14 0.01 0.04 -0.04 2.34 2.20 2yshA9 ARG 36 H -0.06 -0.08 -0.65 -0.55 8.46 7.12 2yshA9 ARG 36 HA 0.10 0.14 0.48 -0.75 4.34 4.31 2yshA9 ARG 36 HB2 0.03 -0.03 -0.04 -0.04 1.90 1.83 2yshA9 ARG 36 HB3 -0.04 -0.03 -0.06 -0.04 1.80 1.63 2yshA9 ARG 36 HG2 0.04 0.09 0.28 -0.04 1.67 2.04 2yshA9 ARG 36 HG3 0.03 0.11 -0.17 -0.04 1.67 1.60 2yshA9 ARG 36 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.10 2yshA9 ARG 36 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2yshA9 PRO 37 HA -2.19 -0.01 0.36 -0.51 4.44 2.09 2yshA9 PRO 37 HB2 -2.74 0.03 0.12 -0.04 2.28 -0.35 2yshA9 PRO 37 HB3 -1.18 -0.02 0.06 -0.04 2.02 0.84 2yshA9 PRO 37 HG2 -0.57 0.08 0.16 -0.04 2.03 1.67 2yshA9 PRO 37 HG3 -0.49 0.01 0.11 -0.04 2.03 1.62 2yshA9 PRO 37 HD2 -0.16 0.19 0.11 -0.04 3.68 3.78 2yshA9 PRO 37 HD3 -0.13 0.07 -0.03 -0.04 3.65 3.53 2yshA9 SER 38 H -0.57 0.35 0.28 -0.55 8.46 7.98 2yshA9 SER 38 HA 0.02 0.04 0.50 -0.75 4.49 4.29 2yshA9 SER 38 HB2 -0.17 0.11 -0.36 -0.04 3.95 3.49 2yshA9 SER 38 HB3 -0.05 0.00 -0.16 -0.04 3.93 3.68 2yshA9 SER 39 H 0.18 0.23 0.15 -0.55 8.46 8.48 2yshA9 SER 39 HA 0.16 0.23 0.83 -0.75 4.49 4.96 2yshA9 SER 39 HB2 0.13 -0.02 0.05 -0.04 3.95 4.06 2yshA9 SER 39 HB3 0.27 -0.02 -0.17 -0.04 3.93 3.98 2yshA9 SER 40 H 0.09 0.16 0.05 -0.55 8.46 8.21 2yshA9 SER 40 HA 0.05 0.27 0.76 -0.75 4.49 4.82 2yshA9 SER 40 HB2 0.06 0.01 0.06 -0.04 3.95 4.03 2yshA9 SER 40 HB3 0.04 0.03 0.06 -0.04 3.93 4.02