============================================================================= 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 10 1.040 -4.019 -4.140 -1.124 -99.200 -91.000 TRP6 10 1.020 -3.950 -3.205 1.021 -99.200 -91.000 TYR 21 0.840 1.243 5.824 -1.115 -99.200 -91.000 PHE 22 1.000 1.268 -1.850 0.406 -99.200 -91.000 HIS 25 0.900 -8.750 5.261 -0.946 -99.200 -91.000 TRP 31 1.040 3.037 5.190 4.972 -99.200 -91.000 TRP6 31 1.020 4.030 6.829 3.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jocA2 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2jocA2 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.64 2jocA2 ALA 2 H -0.00 0.15 0.03 -0.55 8.40 8.03 2jocA2 ALA 2 HA -0.00 -0.06 0.37 -0.75 4.34 3.90 2jocA2 ALA 2 HB3 0.01 0.09 0.13 -0.04 1.41 1.59 2jocA2 MET 3 H -0.01 0.14 0.01 -0.55 8.47 8.06 2jocA2 MET 3 HA -0.00 0.11 0.61 -0.75 4.52 4.48 2jocA2 MET 3 HB2 -0.00 -0.04 -0.00 -0.04 2.15 2.07 2jocA2 MET 3 HB3 -0.00 0.13 -0.26 -0.04 2.03 1.86 2jocA2 MET 3 HG2 -0.00 -0.01 0.11 -0.04 2.63 2.69 2jocA2 MET 3 HG3 -0.00 -0.01 -0.04 -0.04 2.56 2.47 2jocA2 MET 3 HE3 -0.01 0.02 0.09 -0.04 2.10 2.16 2jocA2 GLY 4 H -0.01 0.24 0.04 -0.55 8.43 8.15 2jocA2 GLY 4 HA2 0.00 -0.05 0.22 -0.51 4.01 3.67 2jocA2 GLY 4 HA3 -0.01 0.20 0.87 -0.51 4.01 4.57 2jocA2 PRO 5 HA 0.08 -0.11 0.27 -0.51 4.44 4.16 2jocA2 PRO 5 HB2 -0.16 0.09 -0.08 -0.04 2.28 2.10 2jocA2 PRO 5 HB3 -0.21 -0.02 -0.08 -0.04 2.02 1.67 2jocA2 PRO 5 HG2 -0.04 0.05 -0.02 -0.04 2.03 1.98 2jocA2 PRO 5 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 2jocA2 PRO 5 HD2 -0.01 0.18 0.20 -0.04 3.68 4.00 2jocA2 PRO 5 HD3 0.02 0.08 0.11 -0.04 3.65 3.82 2jocA2 LEU 6 H 0.38 -0.06 0.04 -0.55 8.37 8.19 2jocA2 LEU 6 HA 0.14 -0.08 0.42 -0.75 4.35 4.08 2jocA2 LEU 6 HB2 -0.04 0.16 -0.08 -0.04 1.64 1.64 2jocA2 LEU 6 HB3 -0.49 -0.13 -0.09 -0.04 1.64 0.90 2jocA2 LEU 6 HG -0.35 -0.21 -0.94 -0.04 1.64 0.11 2jocA2 LEU 6 HD13 -0.03 0.07 0.20 -0.04 0.93 1.13 2jocA2 LEU 6 HD23 -0.09 -0.09 -0.19 -0.04 0.89 0.47 2jocA2 PRO 7 HA -0.02 0.13 0.53 -0.51 4.44 4.56 2jocA2 PRO 7 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.21 2jocA2 PRO 7 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 2jocA2 PRO 7 HG2 -0.16 -0.06 -0.10 -0.04 2.03 1.66 2jocA2 PRO 7 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.93 2jocA2 PRO 7 HD2 -0.46 0.11 0.19 -0.04 3.68 3.48 2jocA2 PRO 7 HD3 -0.09 -0.08 0.21 -0.04 3.65 3.66 2jocA2 PRO 8 HA 0.19 0.12 0.39 -0.51 4.44 4.63 2jocA2 PRO 8 HB2 1.08 0.05 -0.14 -0.04 2.28 3.23 2jocA2 PRO 8 HB3 0.38 0.03 0.04 -0.04 2.02 2.43 2jocA2 PRO 8 HG2 0.36 0.01 -0.05 -0.04 2.03 2.32 2jocA2 PRO 8 HG3 0.13 0.08 -0.05 -0.04 2.03 2.15 2jocA2 PRO 8 HD2 -0.71 0.03 -0.02 -0.04 3.68 2.94 2jocA2 PRO 8 HD3 -0.25 0.07 0.16 -0.04 3.65 3.58 2jocA2 GLY 9 H 0.22 0.09 0.06 -0.55 8.43 8.26 2jocA2 GLY 9 HA2 0.13 0.14 0.49 -0.51 4.01 4.26 2jocA2 GLY 9 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 2jocA2 TRP 10 H 0.28 0.45 0.27 -0.55 7.97 8.43 2jocA2 TRP 10 HA -0.02 0.10 0.80 -0.75 4.62 4.75 2jocA2 TRP 10 HB2 -0.09 0.12 -0.10 -0.04 3.23 3.12 2jocA2 TRP 10 HB3 -0.11 -0.07 -0.18 -0.04 3.23 2.82 2jocA2 TRP 10 HD1 0.03 -0.12 -1.54 -0.04 7.22 5.55 2jocA2 TRP 10 HE1 0.05 -0.03 -0.14 -0.04 10.20 10.04 2jocA2 TRP 10 HE3 0.27 -0.05 -0.19 -0.04 7.59 7.58 2jocA2 TRP 10 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.42 2jocA2 TRP 10 HZ3 0.12 0.01 -0.12 -0.04 7.13 7.10 2jocA2 TRP 10 HH2 0.01 -0.00 -0.05 -0.04 7.19 7.11 2jocA2 GLU 11 H 0.05 0.29 0.06 -0.55 8.60 8.45 2jocA2 GLU 11 HA -0.05 0.20 0.98 -0.75 4.29 4.67 2jocA2 GLU 11 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2jocA2 GLU 11 HB3 0.00 0.18 0.35 -0.04 1.99 2.48 2jocA2 GLU 11 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.30 2jocA2 GLU 11 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2jocA2 LYS 12 H -0.19 0.34 -0.04 -0.55 8.42 7.98 2jocA2 LYS 12 HA -0.69 0.21 1.03 -0.75 4.32 4.11 2jocA2 LYS 12 HB2 -0.53 0.11 -0.17 -0.04 1.87 1.24 2jocA2 LYS 12 HB3 -0.72 -0.01 -0.08 -0.04 1.79 0.94 2jocA2 LYS 12 HG2 -3.22 -0.11 -0.17 -0.04 1.46 -2.07 2jocA2 LYS 12 HG3 -2.07 0.10 -0.00 -0.04 1.46 -0.55 2jocA2 LYS 12 HD2 -0.21 -0.09 -0.68 -0.04 1.69 0.67 2jocA2 LYS 12 HD3 -0.28 0.03 -0.19 -0.04 1.68 1.20 2jocA2 LYS 12 HE2 0.77 0.10 -0.09 -0.04 2.99 3.73 2jocA2 LYS 12 HE3 -0.16 -0.13 -0.04 -0.04 2.99 2.62 2jocA2 ARG 13 H -0.60 0.48 0.28 -0.55 8.46 8.07 2jocA2 ARG 13 HA -0.08 0.16 0.77 -0.75 4.34 4.44 2jocA2 ARG 13 HB2 -0.01 0.11 -0.18 -0.04 1.90 1.79 2jocA2 ARG 13 HB3 0.25 -0.01 -0.04 -0.04 1.80 1.96 2jocA2 ARG 13 HG2 0.16 -0.10 -0.32 -0.04 1.67 1.37 2jocA2 ARG 13 HG3 0.06 0.01 -0.01 -0.04 1.67 1.69 2jocA2 ARG 13 HD2 0.21 -0.02 -0.08 -0.04 3.22 3.29 2jocA2 ARG 13 HD3 0.09 -0.03 -0.07 -0.04 3.22 3.16 2jocA2 THR 14 H 0.03 0.21 0.07 -0.55 8.28 8.04 2jocA2 THR 14 HA 0.14 0.35 1.02 -0.75 4.39 5.15 2jocA2 THR 14 HB 0.07 0.02 0.00 -0.04 4.32 4.37 2jocA2 THR 14 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 2jocA2 ASP 15 H 0.17 0.28 0.09 -0.55 8.40 8.40 2jocA2 ASP 15 HA 0.07 0.24 0.91 -0.75 4.63 5.10 2jocA2 ASP 15 HB2 0.09 0.08 0.02 -0.04 2.71 2.86 2jocA2 ASP 15 HB3 0.11 0.02 0.10 -0.04 2.70 2.89 2jocA2 SER 16 H 0.05 0.25 0.18 -0.55 8.46 8.39 2jocA2 SER 16 HA 0.05 0.15 0.42 -0.75 4.49 4.36 2jocA2 SER 16 HB2 0.03 0.03 0.15 -0.04 3.95 4.13 2jocA2 SER 16 HB3 0.03 0.01 0.00 -0.04 3.93 3.93 2jocA2 ASN 17 H 0.07 0.04 -0.59 -0.55 8.53 7.51 2jocA2 ASN 17 HA 0.05 0.07 0.48 -0.75 4.76 4.61 2jocA2 ASN 17 HB2 0.16 -0.02 -0.06 -0.04 2.88 2.93 2jocA2 ASN 17 HB3 0.14 0.04 0.02 -0.04 2.79 2.94 2jocA2 ASN 17 HD21 0.05 0.00 -0.00 -0.04 7.03 7.03 2jocA2 ASN 17 HD22 0.07 0.04 0.02 -0.04 7.74 7.83 2jocA2 GLY 18 H 0.09 0.02 -0.37 -0.55 8.43 7.62 2jocA2 GLY 18 HA2 0.08 -0.02 0.17 -0.51 4.01 3.73 2jocA2 GLY 18 HA3 0.05 0.06 0.28 -0.51 4.01 3.88 2jocA2 ARG 19 H 0.19 0.25 -0.01 -0.55 8.46 8.35 2jocA2 ARG 19 HA 0.13 0.15 0.73 -0.75 4.34 4.60 2jocA2 ARG 19 HB2 0.16 0.06 -0.31 -0.04 1.90 1.77 2jocA2 ARG 19 HB3 0.67 -0.06 -0.19 -0.04 1.80 2.18 2jocA2 ARG 19 HG2 -0.59 -0.03 -0.05 -0.04 1.67 0.96 2jocA2 ARG 19 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.54 2jocA2 ARG 19 HD2 -0.02 0.06 0.22 -0.04 3.22 3.44 2jocA2 ARG 19 HD3 -0.07 0.16 -0.09 -0.04 3.22 3.18 2jocA2 VAL 20 H 0.26 0.20 0.08 -0.55 8.24 8.23 2jocA2 VAL 20 HA 0.25 0.23 0.88 -0.75 4.13 4.73 2jocA2 VAL 20 HB 0.27 -0.02 -0.03 -0.04 2.12 2.30 2jocA2 VAL 20 HG13 0.12 0.01 -0.06 -0.04 0.97 0.99 2jocA2 VAL 20 HG23 0.19 0.01 0.11 -0.04 0.95 1.22 2jocA2 TYR 21 H 0.35 0.47 0.25 -0.55 8.29 8.81 2jocA2 TYR 21 HA 0.28 0.05 0.94 -0.75 4.56 5.08 2jocA2 TYR 21 HB2 -1.95 -0.00 -0.03 -0.04 3.06 1.04 2jocA2 TYR 21 HB3 -0.50 -0.01 -0.08 -0.04 2.98 2.35 2jocA2 TYR 21 HD2 -0.31 0.11 -0.10 -0.04 7.15 6.80 2jocA2 TYR 21 HE2 -0.12 -0.02 -0.11 -0.04 6.85 6.55 2jocA2 PHE 22 H 0.12 0.31 0.12 -0.55 8.34 8.34 2jocA2 PHE 22 HA -0.22 0.11 0.96 -0.75 4.62 4.71 2jocA2 PHE 22 HB2 0.08 0.40 0.40 -0.04 3.15 4.00 2jocA2 PHE 22 HB3 0.42 -0.10 -0.02 -0.04 3.06 3.32 2jocA2 PHE 22 HD2 -0.37 -0.13 -0.35 -0.04 7.28 6.39 2jocA2 PHE 22 HE2 -0.37 -0.03 -0.10 -0.04 7.38 6.84 2jocA2 PHE 22 HZ -0.20 -0.32 -0.01 -0.04 7.32 6.76 2jocA2 VAL 23 H -0.10 0.47 0.09 -0.55 8.24 8.16 2jocA2 VAL 23 HA 0.01 0.23 1.15 -0.75 4.13 4.77 2jocA2 VAL 23 HB 0.18 -0.03 0.07 -0.04 2.12 2.30 2jocA2 VAL 23 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.03 2jocA2 VAL 23 HG23 -0.06 -0.04 0.16 -0.04 0.95 0.96 2jocA2 ASN 24 H -0.10 0.35 0.11 -0.55 8.53 8.35 2jocA2 ASN 24 HA -0.23 0.15 0.98 -0.75 4.76 4.90 2jocA2 ASN 24 HB2 -0.89 -0.01 0.03 -0.04 2.88 1.97 2jocA2 ASN 24 HB3 -0.77 -0.06 -0.08 -0.04 2.79 1.84 2jocA2 ASN 24 HD21 -1.72 -0.07 -0.07 -0.04 7.03 5.13 2jocA2 ASN 24 HD22 -2.99 0.12 -0.16 -0.04 7.74 4.66 2jocA2 HIS 25 H -0.05 0.23 0.03 -0.55 8.41 8.07 2jocA2 HIS 25 HA -0.10 0.11 0.96 -0.75 4.63 4.85 2jocA2 HIS 25 HB2 -0.09 0.01 0.16 -0.04 3.26 3.30 2jocA2 HIS 25 HB3 -0.06 0.09 0.01 -0.04 3.20 3.19 2jocA2 HIS 25 HD2 -0.08 0.06 -0.29 -0.04 6.97 6.62 2jocA2 HIS 25 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2jocA2 ASN 26 H -0.13 0.10 -0.22 -0.55 8.53 7.73 2jocA2 ASN 26 HA -0.06 0.23 0.84 -0.75 4.76 5.02 2jocA2 ASN 26 HB2 -0.09 -0.17 0.13 -0.04 2.88 2.71 2jocA2 ASN 26 HB3 -0.06 0.06 0.04 -0.04 2.79 2.79 2jocA2 ASN 26 HD21 -0.12 -0.02 -0.03 -0.04 7.03 6.82 2jocA2 ASN 26 HD22 -0.20 0.04 -0.05 -0.04 7.74 7.50 2jocA2 THR 27 H -0.05 0.02 0.04 -0.55 8.28 7.74 2jocA2 THR 27 HA -0.01 0.24 0.83 -0.75 4.39 4.69 2jocA2 THR 27 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2jocA2 THR 27 HG23 -0.02 -0.08 0.09 -0.04 1.22 1.17 2jocA2 ARG 28 H -0.04 0.10 0.00 -0.55 8.46 7.98 2jocA2 ARG 28 HA -0.07 0.15 0.54 -0.75 4.34 4.21 2jocA2 ARG 28 HB2 -0.02 0.02 0.09 -0.04 1.90 1.94 2jocA2 ARG 28 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.81 2jocA2 ARG 28 HG2 -0.01 -0.08 -0.01 -0.04 1.67 1.53 2jocA2 ARG 28 HG3 -0.01 0.00 0.22 -0.04 1.67 1.84 2jocA2 ARG 28 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2jocA2 ARG 28 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2jocA2 ILE 29 H -0.19 0.34 0.11 -0.55 8.25 7.96 2jocA2 ILE 29 HA -0.03 0.27 0.93 -0.75 4.18 4.59 2jocA2 ILE 29 HB -0.16 0.10 0.11 -0.04 1.89 1.90 2jocA2 ILE 29 HG12 -0.07 -0.29 -0.31 -0.04 1.49 0.78 2jocA2 ILE 29 HG13 -0.04 0.02 -0.06 -0.04 1.21 1.10 2jocA2 ILE 29 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 2jocA2 ILE 29 HD13 0.01 0.14 -0.00 -0.04 0.88 0.98 2jocA2 GLN 31 H 0.16 0.25 0.28 -0.55 8.47 8.61 2jocA2 GLN 31 HA 0.28 -0.07 0.30 -0.75 4.36 4.12 2jocA2 GLN 31 HB2 0.13 0.00 -0.13 -0.04 2.15 2.11 2jocA2 GLN 31 HB3 0.15 -0.00 0.09 -0.04 2.02 2.21 2jocA2 GLN 31 HG2 0.11 0.02 -0.02 -0.04 2.40 2.47 2jocA2 GLN 31 HG3 0.14 -0.06 0.09 -0.04 2.39 2.52 2jocA2 GLN 31 HE21 -0.01 -0.01 -0.36 -0.04 6.97 6.54 2jocA2 GLN 31 HE22 -0.14 0.18 0.05 -0.04 7.69 7.74 2jocA2 TRP 32 H 0.91 0.17 0.10 -0.55 7.97 8.60 2jocA2 TRP 32 HA 0.30 -0.16 1.04 -0.75 4.62 5.05 2jocA2 TRP 32 HB2 0.09 -0.03 0.31 -0.04 3.23 3.55 2jocA2 TRP 32 HB3 0.20 0.29 -0.08 -0.04 3.23 3.60 2jocA2 TRP 32 HD1 0.09 -0.08 0.17 -0.04 7.22 7.36 2jocA2 TRP 32 HE1 0.06 0.02 0.00 -0.04 10.20 10.25 2jocA2 TRP 32 HE3 0.20 -0.05 -0.50 -0.04 7.59 7.20 2jocA2 TRP 32 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 2jocA2 TRP 32 HZ3 0.04 -0.01 -0.13 -0.04 7.13 6.99 2jocA2 TRP 32 HH2 -0.07 0.00 -0.05 -0.04 7.19 7.03 2jocA2 GLU 33 H -0.24 0.42 -0.07 -0.55 8.60 8.17 2jocA2 GLU 33 HA -0.27 0.08 0.47 -0.75 4.29 3.83 2jocA2 GLU 33 HB2 -0.10 0.10 -0.06 -0.04 2.09 1.99 2jocA2 GLU 33 HB3 -0.23 -0.06 -0.18 -0.04 1.99 1.47 2jocA2 GLU 33 HG2 -0.40 0.21 0.02 -0.04 2.34 2.13 2jocA2 GLU 33 HG3 -0.17 -0.05 0.10 -0.04 2.34 2.19 2jocA2 ASP 34 H -0.45 0.13 0.11 -0.55 8.40 7.65 2jocA2 ASP 34 HA -1.05 0.11 0.67 -0.75 4.63 3.60 2jocA2 ASP 34 HB2 -0.17 0.08 0.06 -0.04 2.71 2.64 2jocA2 ASP 34 HB3 -0.06 0.01 0.08 -0.04 2.70 2.68 2jocA2 PRO 35 HA -0.32 0.17 0.41 -0.51 4.44 4.19 2jocA2 PRO 35 HB2 -0.14 0.01 0.15 -0.04 2.28 2.26 2jocA2 PRO 35 HB3 -0.29 0.05 0.05 -0.04 2.02 1.79 2jocA2 PRO 35 HG2 -3.57 0.04 0.01 -0.04 2.03 -1.53 2jocA2 PRO 35 HG3 -2.69 0.13 0.04 -0.04 2.03 -0.53 2jocA2 PRO 35 HD2 -0.60 0.14 0.05 -0.04 3.68 3.23 2jocA2 PRO 35 HD3 -0.56 0.04 0.31 -0.04 3.65 3.39 2jocA2 ARG 36 H -0.22 0.27 -0.68 -0.55 8.46 7.28 2jocA2 ARG 36 HA -0.08 0.04 0.24 -0.75 4.34 3.79 2jocA2 ARG 36 HB2 -0.05 0.02 0.04 -0.04 1.90 1.86 2jocA2 ARG 36 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.69 2jocA2 ARG 36 HG2 -0.07 0.00 -0.05 -0.04 1.67 1.51 2jocA2 ARG 36 HG3 -0.10 -0.01 -0.05 -0.04 1.67 1.47 2jocA2 ARG 36 HD2 -0.04 0.17 -0.87 -0.04 3.22 2.44 2jocA2 ARG 36 HD3 -0.03 -0.01 -0.24 -0.04 3.22 2.89 2jocA2 SER 37 H -0.07 -0.08 -1.26 -0.55 8.46 6.51 2jocA2 SER 37 HA 0.01 0.20 0.56 -0.75 4.49 4.50 2jocA2 SER 37 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2jocA2 SER 37 HB3 -0.01 0.06 -0.23 -0.04 3.93 3.70