============================================================================= 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 -4.042 -3.625 -0.944 -99.200 -91.000 TRP6 10 1.020 -3.722 -2.671 1.175 -99.200 -91.000 TYR 21 0.840 0.810 5.800 -1.061 -99.200 -91.000 PHE 22 1.000 1.503 -1.597 0.207 -99.200 -91.000 HIS 25 0.900 -9.534 2.643 -3.334 -99.200 -91.000 TRP 31 1.040 2.916 5.505 4.351 -99.200 -91.000 TRP6 31 1.020 4.113 6.963 2.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jocA1 GLY 1 HA2 -0.02 0.31 0.27 -0.51 4.01 4.05 2jocA1 GLY 1 HA3 0.00 -0.01 0.43 -0.51 4.01 3.93 2jocA1 ALA 2 H 0.00 0.06 0.17 -0.55 8.40 8.09 2jocA1 ALA 2 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 2jocA1 ALA 2 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 2jocA1 MET 3 H -0.01 0.09 0.15 -0.55 8.47 8.15 2jocA1 MET 3 HA -0.01 0.05 0.36 -0.75 4.52 4.16 2jocA1 MET 3 HB2 -0.01 -0.01 0.18 -0.04 2.15 2.27 2jocA1 MET 3 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.09 2jocA1 MET 3 HG2 -0.00 0.04 -0.17 -0.04 2.63 2.46 2jocA1 MET 3 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 2jocA1 MET 3 HE3 -0.01 -0.05 -0.19 -0.04 2.10 1.81 2jocA1 GLY 4 H -0.01 0.28 -1.61 -0.55 8.43 6.54 2jocA1 GLY 4 HA2 0.01 0.06 0.82 -0.51 4.01 4.38 2jocA1 GLY 4 HA3 -0.00 -0.04 0.23 -0.51 4.01 3.69 2jocA1 PRO 5 HA 0.15 -0.09 0.24 -0.51 4.44 4.23 2jocA1 PRO 5 HB2 -0.10 0.11 -0.10 -0.04 2.28 2.15 2jocA1 PRO 5 HB3 -0.16 -0.07 -0.01 -0.04 2.02 1.74 2jocA1 PRO 5 HG2 -0.02 0.03 0.00 -0.04 2.03 2.00 2jocA1 PRO 5 HG3 0.03 -0.02 0.01 -0.04 2.03 2.01 2jocA1 PRO 5 HD2 0.00 0.12 0.15 -0.04 3.68 3.90 2jocA1 PRO 5 HD3 0.03 0.08 0.12 -0.04 3.65 3.84 2jocA1 LEU 6 H -0.55 -0.01 0.04 -0.55 8.37 7.30 2jocA1 LEU 6 HA -0.08 -0.09 0.29 -0.75 4.35 3.72 2jocA1 LEU 6 HB2 -0.05 0.16 0.22 -0.04 1.64 1.93 2jocA1 LEU 6 HB3 0.04 0.14 0.26 -0.04 1.64 2.04 2jocA1 LEU 6 HG -0.36 -0.15 -0.12 -0.04 1.64 0.98 2jocA1 LEU 6 HD13 -0.28 0.06 -0.30 -0.04 0.93 0.36 2jocA1 LEU 6 HD23 -0.14 0.19 0.24 -0.04 0.89 1.15 2jocA1 PRO 7 HA -0.02 0.27 0.45 -0.51 4.44 4.63 2jocA1 PRO 7 HB2 -0.18 0.02 0.03 -0.04 2.28 2.10 2jocA1 PRO 7 HB3 -0.08 0.07 -0.00 -0.04 2.02 1.96 2jocA1 PRO 7 HG2 -0.21 -0.23 0.03 -0.04 2.03 1.58 2jocA1 PRO 7 HG3 -0.02 0.26 -0.16 -0.04 2.03 2.06 2jocA1 PRO 7 HD2 -0.50 0.09 0.12 -0.04 3.68 3.35 2jocA1 PRO 7 HD3 0.16 -0.10 0.03 -0.04 3.65 3.71 2jocA1 PRO 8 HA 0.16 0.12 0.41 -0.51 4.44 4.61 2jocA1 PRO 8 HB2 1.15 0.02 0.12 -0.04 2.28 3.53 2jocA1 PRO 8 HB3 0.25 0.06 0.04 -0.04 2.02 2.33 2jocA1 PRO 8 HG2 -1.12 -0.00 -0.05 -0.04 2.03 0.82 2jocA1 PRO 8 HG3 -0.26 0.14 -0.13 -0.04 2.03 1.74 2jocA1 PRO 8 HD2 -1.12 0.02 -0.07 -0.04 3.68 2.48 2jocA1 PRO 8 HD3 -0.46 0.07 0.14 -0.04 3.65 3.36 2jocA1 GLY 9 H 0.18 0.53 -0.42 -0.55 8.43 8.17 2jocA1 GLY 9 HA2 0.13 0.08 0.28 -0.51 4.01 3.99 2jocA1 GLY 9 HA3 0.14 0.01 0.42 -0.51 4.01 4.07 2jocA1 TRP 10 H 0.29 0.21 -0.20 -0.55 7.97 7.72 2jocA1 TRP 10 HA -0.07 0.20 0.73 -0.75 4.62 4.72 2jocA1 TRP 10 HB2 -0.10 -0.17 -0.06 -0.04 3.23 2.87 2jocA1 TRP 10 HB3 -0.22 -0.03 -0.16 -0.04 3.23 2.79 2jocA1 TRP 10 HD1 0.03 -0.26 -1.64 -0.04 7.22 5.31 2jocA1 TRP 10 HE1 0.06 0.05 -0.04 -0.04 10.20 10.22 2jocA1 TRP 10 HE3 0.31 -0.09 -0.19 -0.04 7.59 7.58 2jocA1 TRP 10 HZ2 0.06 0.03 -0.05 -0.04 7.44 7.44 2jocA1 TRP 10 HZ3 0.21 0.04 -0.13 -0.04 7.13 7.21 2jocA1 TRP 10 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 2jocA1 GLU 11 H -0.17 0.35 0.14 -0.55 8.60 8.37 2jocA1 GLU 11 HA -0.14 0.20 0.98 -0.75 4.29 4.57 2jocA1 GLU 11 HB2 -0.19 0.01 0.11 -0.04 2.09 1.98 2jocA1 GLU 11 HB3 -0.24 0.09 0.33 -0.04 1.99 2.13 2jocA1 GLU 11 HG2 -0.11 0.03 0.03 -0.04 2.34 2.24 2jocA1 GLU 11 HG3 -0.11 -0.03 0.02 -0.04 2.34 2.18 2jocA1 LYS 12 H -0.28 0.35 0.08 -0.55 8.42 8.02 2jocA1 LYS 12 HA -0.87 0.22 1.05 -0.75 4.32 3.98 2jocA1 LYS 12 HB2 -0.60 -0.01 0.03 -0.04 1.87 1.25 2jocA1 LYS 12 HB3 -0.72 0.02 0.04 -0.04 1.79 1.09 2jocA1 LYS 12 HG2 -3.70 -0.16 -0.07 -0.04 1.46 -2.51 2jocA1 LYS 12 HG3 -1.60 0.20 0.17 -0.04 1.46 0.18 2jocA1 LYS 12 HD2 -0.31 -0.05 -0.68 -0.04 1.69 0.60 2jocA1 LYS 12 HD3 -0.47 -0.01 -0.10 -0.04 1.68 1.06 2jocA1 LYS 12 HE2 0.88 0.10 -0.10 -0.04 2.99 3.83 2jocA1 LYS 12 HE3 -0.15 -0.15 -0.06 -0.04 2.99 2.59 2jocA1 ARG 13 H -0.82 0.38 0.29 -0.55 8.46 7.75 2jocA1 ARG 13 HA -0.19 0.16 0.72 -0.75 4.34 4.27 2jocA1 ARG 13 HB2 -0.08 -0.00 0.04 -0.04 1.90 1.81 2jocA1 ARG 13 HB3 -0.22 0.06 -0.30 -0.04 1.80 1.30 2jocA1 ARG 13 HG2 -0.17 -0.02 0.01 -0.04 1.67 1.45 2jocA1 ARG 13 HG3 0.05 -0.08 -0.28 -0.04 1.67 1.33 2jocA1 ARG 13 HD2 0.21 0.04 -0.10 -0.04 3.22 3.34 2jocA1 ARG 13 HD3 0.20 -0.03 -0.07 -0.04 3.22 3.28 2jocA1 THR 14 H -0.04 0.20 0.08 -0.55 8.28 7.97 2jocA1 THR 14 HA 0.08 0.44 1.09 -0.75 4.39 5.26 2jocA1 THR 14 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2jocA1 THR 14 HG23 0.07 -0.00 -0.25 -0.04 1.22 0.99 2jocA1 ASP 15 H 0.14 0.28 0.12 -0.55 8.40 8.39 2jocA1 ASP 15 HA 0.06 0.20 0.78 -0.75 4.63 4.92 2jocA1 ASP 15 HB2 0.09 0.08 0.05 -0.04 2.71 2.90 2jocA1 ASP 15 HB3 0.15 0.04 0.12 -0.04 2.70 2.98 2jocA1 SER 16 H 0.05 0.23 0.18 -0.55 8.46 8.38 2jocA1 SER 16 HA 0.05 0.15 0.39 -0.75 4.49 4.34 2jocA1 SER 16 HB2 0.03 0.07 0.07 -0.04 3.95 4.09 2jocA1 SER 16 HB3 0.03 0.04 0.14 -0.04 3.93 4.11 2jocA1 ASN 17 H 0.09 0.04 -0.59 -0.55 8.53 7.52 2jocA1 ASN 17 HA 0.05 0.06 0.50 -0.75 4.76 4.62 2jocA1 ASN 17 HB2 0.12 -0.04 0.05 -0.04 2.88 2.97 2jocA1 ASN 17 HB3 0.19 0.00 -0.09 -0.04 2.79 2.86 2jocA1 ASN 17 HD21 0.23 -0.03 -0.07 -0.04 7.03 7.13 2jocA1 ASN 17 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 2jocA1 GLY 18 H 0.09 0.06 -0.27 -0.55 8.43 7.77 2jocA1 GLY 18 HA2 0.08 -0.03 0.11 -0.51 4.01 3.67 2jocA1 GLY 18 HA3 0.06 0.05 0.25 -0.51 4.01 3.85 2jocA1 ARG 19 H 0.19 0.26 0.00 -0.55 8.46 8.36 2jocA1 ARG 19 HA 0.15 0.16 0.74 -0.75 4.34 4.63 2jocA1 ARG 19 HB2 0.11 0.12 -0.31 -0.04 1.90 1.78 2jocA1 ARG 19 HB3 0.49 -0.07 -0.16 -0.04 1.80 2.02 2jocA1 ARG 19 HG2 -0.16 -0.02 -0.04 -0.04 1.67 1.41 2jocA1 ARG 19 HG3 0.25 0.02 -0.00 -0.04 1.67 1.90 2jocA1 ARG 19 HD2 0.01 -0.02 0.07 -0.04 3.22 3.23 2jocA1 ARG 19 HD3 0.09 -0.02 0.20 -0.04 3.22 3.44 2jocA1 VAL 20 H 0.27 0.20 0.10 -0.55 8.24 8.26 2jocA1 VAL 20 HA 0.20 0.17 0.81 -0.75 4.13 4.55 2jocA1 VAL 20 HB 0.24 0.02 0.09 -0.04 2.12 2.43 2jocA1 VAL 20 HG13 0.35 -0.00 -0.21 -0.04 0.97 1.06 2jocA1 VAL 20 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 2jocA1 TYR 21 H 0.05 0.42 0.28 -0.55 8.29 8.49 2jocA1 TYR 21 HA 0.17 0.09 1.03 -0.75 4.56 5.09 2jocA1 TYR 21 HB2 -3.05 -0.00 0.01 -0.04 3.06 -0.02 2jocA1 TYR 21 HB3 -1.14 0.02 -0.02 -0.04 2.98 1.80 2jocA1 TYR 21 HD2 -0.45 0.04 -0.21 -0.04 7.15 6.49 2jocA1 TYR 21 HE2 -0.22 -0.00 -0.13 -0.04 6.85 6.46 2jocA1 PHE 22 H 0.29 0.32 0.20 -0.55 8.34 8.60 2jocA1 PHE 22 HA -0.05 0.10 0.97 -0.75 4.62 4.90 2jocA1 PHE 22 HB2 0.27 0.23 0.33 -0.04 3.15 3.94 2jocA1 PHE 22 HB3 0.80 -0.07 -0.04 -0.04 3.06 3.71 2jocA1 PHE 22 HD2 -0.23 -0.16 -0.47 -0.04 7.28 6.38 2jocA1 PHE 22 HE2 -0.24 0.00 -0.16 -0.04 7.38 6.94 2jocA1 PHE 22 HZ -0.13 0.01 -0.14 -0.04 7.32 7.03 2jocA1 VAL 23 H -0.05 0.52 0.14 -0.55 8.24 8.30 2jocA1 VAL 23 HA 0.05 0.21 1.18 -0.75 4.13 4.82 2jocA1 VAL 23 HB 0.37 -0.05 0.03 -0.04 2.12 2.43 2jocA1 VAL 23 HG13 -0.14 0.19 0.27 -0.04 0.97 1.26 2jocA1 VAL 23 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 2jocA1 ASN 24 H -0.19 0.35 0.08 -0.55 8.53 8.22 2jocA1 ASN 24 HA -0.77 0.15 0.94 -0.75 4.76 4.33 2jocA1 ASN 24 HB2 -2.90 0.02 -0.05 -0.04 2.88 -0.10 2jocA1 ASN 24 HB3 -0.68 -0.06 0.09 -0.04 2.79 2.10 2jocA1 ASN 24 HD21 -0.22 0.04 -0.07 -0.04 7.03 6.73 2jocA1 ASN 24 HD22 -0.29 -0.03 -0.06 -0.04 7.74 7.33 2jocA1 HIS 25 H -0.16 0.25 0.04 -0.55 8.41 8.00 2jocA1 HIS 25 HA -0.13 0.11 0.95 -0.75 4.63 4.81 2jocA1 HIS 25 HB2 -0.08 0.07 0.03 -0.04 3.26 3.25 2jocA1 HIS 25 HB3 -0.09 0.01 -0.11 -0.04 3.20 2.96 2jocA1 HIS 25 HD2 -0.06 -0.01 0.00 -0.04 6.97 6.85 2jocA1 HIS 25 HE1 -0.10 0.03 0.05 -0.04 7.75 7.69 2jocA1 ASN 26 H -0.06 0.10 -0.22 -0.55 8.53 7.82 2jocA1 ASN 26 HA -0.05 0.23 0.84 -0.75 4.76 5.03 2jocA1 ASN 26 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 2jocA1 ASN 26 HB3 -0.04 0.09 0.04 -0.04 2.79 2.83 2jocA1 ASN 26 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 2jocA1 ASN 26 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2jocA1 THR 27 H -0.02 0.03 0.05 -0.55 8.28 7.79 2jocA1 THR 27 HA -0.02 0.23 0.82 -0.75 4.39 4.67 2jocA1 THR 27 HB -0.01 0.04 0.07 -0.04 4.32 4.39 2jocA1 THR 27 HG23 0.00 -0.10 0.10 -0.04 1.22 1.18 2jocA1 ARG 28 H -0.00 0.10 0.01 -0.55 8.46 8.02 2jocA1 ARG 28 HA 0.00 0.15 0.55 -0.75 4.34 4.29 2jocA1 ARG 28 HB2 0.01 0.00 0.10 -0.04 1.90 1.98 2jocA1 ARG 28 HB3 0.00 0.12 0.06 -0.04 1.80 1.94 2jocA1 ARG 28 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 2jocA1 ARG 28 HG3 0.00 -0.11 -0.21 -0.04 1.67 1.31 2jocA1 ARG 28 HD2 0.02 0.03 0.18 -0.04 3.22 3.40 2jocA1 ARG 28 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 2jocA1 ILE 29 H -0.02 0.33 0.12 -0.55 8.25 8.12 2jocA1 ILE 29 HA 0.03 0.25 0.92 -0.75 4.18 4.62 2jocA1 ILE 29 HB -0.12 0.24 0.16 -0.04 1.89 2.14 2jocA1 ILE 29 HG12 -0.01 -0.28 -0.28 -0.04 1.49 0.87 2jocA1 ILE 29 HG13 0.00 0.03 -0.05 -0.04 1.21 1.15 2jocA1 ILE 29 HG23 0.09 0.00 0.00 -0.04 0.93 0.98 2jocA1 ILE 29 HD13 0.05 0.10 0.00 -0.04 0.88 0.99 2jocA1 GLN 31 H 0.24 0.52 0.34 -0.55 8.47 9.03 2jocA1 GLN 31 HA 0.39 -0.08 0.30 -0.75 4.36 4.21 2jocA1 GLN 31 HB2 0.19 -0.01 -0.11 -0.04 2.15 2.18 2jocA1 GLN 31 HB3 0.19 -0.01 0.09 -0.04 2.02 2.24 2jocA1 GLN 31 HG2 0.20 -0.00 0.01 -0.04 2.40 2.56 2jocA1 GLN 31 HG3 0.28 -0.01 0.02 -0.04 2.39 2.63 2jocA1 GLN 31 HE21 0.06 0.07 -0.15 -0.04 6.97 6.91 2jocA1 GLN 31 HE22 0.42 -0.02 -0.08 -0.04 7.69 7.97 2jocA1 TRP 32 H 0.74 0.17 0.09 -0.55 7.97 8.42 2jocA1 TRP 32 HA 0.38 -0.18 1.06 -0.75 4.62 5.13 2jocA1 TRP 32 HB2 0.10 -0.03 0.31 -0.04 3.23 3.57 2jocA1 TRP 32 HB3 0.20 0.56 0.33 -0.04 3.23 4.29 2jocA1 TRP 32 HD1 0.10 -0.12 0.09 -0.04 7.22 7.25 2jocA1 TRP 32 HE1 0.00 0.03 -0.03 -0.04 10.20 10.16 2jocA1 TRP 32 HE3 0.19 0.01 -0.57 -0.04 7.59 7.18 2jocA1 TRP 32 HZ2 -0.08 0.01 -0.04 -0.04 7.44 7.29 2jocA1 TRP 32 HZ3 0.13 -0.01 -0.14 -0.04 7.13 7.07 2jocA1 TRP 32 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.08 2jocA1 GLU 33 H -0.13 0.38 -0.17 -0.55 8.60 8.14 2jocA1 GLU 33 HA -0.33 0.08 0.40 -0.75 4.29 3.69 2jocA1 GLU 33 HB2 -0.09 0.10 -0.07 -0.04 2.09 1.99 2jocA1 GLU 33 HB3 -0.19 -0.05 -0.22 -0.04 1.99 1.49 2jocA1 GLU 33 HG2 -0.40 0.12 -0.02 -0.04 2.34 2.00 2jocA1 GLU 33 HG3 -0.16 -0.05 0.06 -0.04 2.34 2.14 2jocA1 ASP 34 H -0.54 0.13 0.05 -0.55 8.40 7.49 2jocA1 ASP 34 HA -0.95 0.10 0.52 -0.75 4.63 3.55 2jocA1 ASP 34 HB2 -0.08 0.02 0.01 -0.04 2.71 2.61 2jocA1 ASP 34 HB3 -0.22 -0.01 0.07 -0.04 2.70 2.50 2jocA1 PRO 35 HA -0.36 0.13 0.33 -0.51 4.44 4.03 2jocA1 PRO 35 HB2 -0.45 0.06 -0.05 -0.04 2.28 1.80 2jocA1 PRO 35 HB3 -0.53 0.01 0.00 -0.04 2.02 1.46 2jocA1 PRO 35 HG2 -4.08 0.03 -0.01 -0.04 2.03 -2.07 2jocA1 PRO 35 HG3 -2.71 0.11 0.02 -0.04 2.03 -0.59 2jocA1 PRO 35 HD2 -0.68 0.14 0.09 -0.04 3.68 3.19 2jocA1 PRO 35 HD3 -0.42 0.05 0.25 -0.04 3.65 3.48 2jocA1 ARG 36 H -0.28 0.02 -0.54 -0.55 8.46 7.11 2jocA1 ARG 36 HA -0.12 0.04 0.22 -0.75 4.34 3.73 2jocA1 ARG 36 HB2 -0.07 0.02 0.01 -0.04 1.90 1.83 2jocA1 ARG 36 HB3 -0.10 0.03 -0.04 -0.04 1.80 1.65 2jocA1 ARG 36 HG2 -0.08 -0.22 -0.10 -0.04 1.67 1.24 2jocA1 ARG 36 HG3 -0.07 0.04 -0.06 -0.04 1.67 1.54 2jocA1 ARG 36 HD2 -0.14 0.01 -0.16 -0.04 3.22 2.88 2jocA1 ARG 36 HD3 -0.19 -0.22 -0.62 -0.04 3.22 2.14 2jocA1 SER 37 H -0.06 0.04 -0.01 -0.55 8.46 7.88 2jocA1 SER 37 HA -0.01 0.06 0.25 -0.75 4.49 4.04 2jocA1 SER 37 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 2jocA1 SER 37 HB3 0.00 -0.00 0.07 -0.04 3.93 3.95