============================================================================= 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 -3.731 -3.498 -0.841 -99.200 -91.000 TRP6 10 1.020 -3.433 -2.528 1.268 -99.200 -91.000 TYR 21 0.840 1.432 6.018 -1.356 -99.200 -91.000 PHE 22 1.000 1.552 -1.489 0.351 -99.200 -91.000 HIS 25 0.900 -10.719 3.669 -0.060 -99.200 -91.000 TRP 31 1.040 3.290 5.517 4.864 -99.200 -91.000 TRP6 31 1.020 4.192 7.205 3.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jocA7 GLY 1 HA2 -0.00 -0.11 0.17 -0.51 4.01 3.55 2jocA7 GLY 1 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.63 2jocA7 ALA 2 H 0.00 0.10 0.04 -0.55 8.40 8.00 2jocA7 ALA 2 HA 0.00 -0.05 0.38 -0.75 4.34 3.92 2jocA7 ALA 2 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2jocA7 MET 3 H -0.00 0.29 0.27 -0.55 8.47 8.48 2jocA7 MET 3 HA -0.01 0.26 0.79 -0.75 4.52 4.81 2jocA7 MET 3 HB2 -0.01 -0.18 0.15 -0.04 2.15 2.07 2jocA7 MET 3 HB3 -0.01 0.00 -0.07 -0.04 2.03 1.91 2jocA7 MET 3 HG2 -0.01 0.05 -0.16 -0.04 2.63 2.47 2jocA7 MET 3 HG3 -0.01 -0.05 -0.02 -0.04 2.56 2.44 2jocA7 MET 3 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 2jocA7 GLY 4 H -0.01 -0.00 0.07 -0.55 8.43 7.94 2jocA7 GLY 4 HA2 0.00 -0.10 0.27 -0.51 4.01 3.67 2jocA7 GLY 4 HA3 -0.01 0.19 0.64 -0.51 4.01 4.33 2jocA7 PRO 5 HA 0.00 -0.13 0.27 -0.51 4.44 4.07 2jocA7 PRO 5 HB2 -0.08 0.13 -0.08 -0.04 2.28 2.20 2jocA7 PRO 5 HB3 -0.15 -0.04 -0.03 -0.04 2.02 1.75 2jocA7 PRO 5 HG2 -0.03 0.07 0.03 -0.04 2.03 2.05 2jocA7 PRO 5 HG3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2jocA7 PRO 5 HD2 -0.01 0.18 0.20 -0.04 3.68 4.02 2jocA7 PRO 5 HD3 0.02 0.04 0.12 -0.04 3.65 3.78 2jocA7 LEU 6 H -0.35 -0.04 0.07 -0.55 8.37 7.50 2jocA7 LEU 6 HA -0.19 -0.11 0.33 -0.75 4.35 3.63 2jocA7 LEU 6 HB2 -0.02 0.20 0.18 -0.04 1.64 1.97 2jocA7 LEU 6 HB3 0.12 -0.04 0.18 -0.04 1.64 1.86 2jocA7 LEU 6 HG -0.22 -0.16 -0.14 -0.04 1.64 1.07 2jocA7 LEU 6 HD13 -0.21 0.01 -0.41 -0.04 0.93 0.28 2jocA7 LEU 6 HD23 -0.05 0.11 0.10 -0.04 0.89 1.02 2jocA7 PRO 7 HA -0.02 0.17 0.35 -0.51 4.44 4.43 2jocA7 PRO 7 HB2 -0.14 -0.07 -0.02 -0.04 2.28 2.01 2jocA7 PRO 7 HB3 -0.06 -0.01 -0.03 -0.04 2.02 1.87 2jocA7 PRO 7 HG2 -0.21 -0.23 0.02 -0.04 2.03 1.58 2jocA7 PRO 7 HG3 -0.05 0.13 -0.07 -0.04 2.03 1.99 2jocA7 PRO 7 HD2 -0.49 0.08 0.17 -0.04 3.68 3.40 2jocA7 PRO 7 HD3 0.05 -0.13 0.14 -0.04 3.65 3.67 2jocA7 PRO 8 HA 0.19 0.14 0.53 -0.51 4.44 4.78 2jocA7 PRO 8 HB2 1.08 0.02 -0.07 -0.04 2.28 3.27 2jocA7 PRO 8 HB3 0.35 0.09 0.06 -0.04 2.02 2.48 2jocA7 PRO 8 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 2jocA7 PRO 8 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.97 2jocA7 PRO 8 HD2 -0.84 0.04 -0.06 -0.04 3.68 2.78 2jocA7 PRO 8 HD3 -0.35 -0.02 0.14 -0.04 3.65 3.38 2jocA7 GLY 9 H 0.24 0.09 0.05 -0.55 8.43 8.26 2jocA7 GLY 9 HA2 0.13 0.15 0.50 -0.51 4.01 4.28 2jocA7 GLY 9 HA3 0.03 -0.03 0.36 -0.51 4.01 3.86 2jocA7 TRP 10 H 0.28 0.42 0.25 -0.55 7.97 8.38 2jocA7 TRP 10 HA -0.01 0.15 0.88 -0.75 4.62 4.88 2jocA7 TRP 10 HB2 -0.09 0.07 0.00 -0.04 3.23 3.17 2jocA7 TRP 10 HB3 -0.17 -0.09 -0.14 -0.04 3.23 2.78 2jocA7 TRP 10 HD1 0.03 -0.02 -1.81 -0.04 7.22 5.38 2jocA7 TRP 10 HE1 0.06 0.02 -0.15 -0.04 10.20 10.08 2jocA7 TRP 10 HE3 0.33 -0.12 -0.14 -0.04 7.59 7.62 2jocA7 TRP 10 HZ2 0.07 0.06 -0.04 -0.04 7.44 7.48 2jocA7 TRP 10 HZ3 0.25 0.03 -0.09 -0.04 7.13 7.27 2jocA7 TRP 10 HH2 0.08 -0.01 -0.07 -0.04 7.19 7.14 2jocA7 GLU 11 H 0.02 0.52 0.14 -0.55 8.60 8.74 2jocA7 GLU 11 HA -0.01 0.17 0.96 -0.75 4.29 4.64 2jocA7 GLU 11 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2jocA7 GLU 11 HB3 0.03 0.15 0.36 -0.04 1.99 2.49 2jocA7 GLU 11 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 2jocA7 GLU 11 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2jocA7 LYS 12 H -0.12 0.32 0.01 -0.55 8.42 8.07 2jocA7 LYS 12 HA -0.50 0.19 0.92 -0.75 4.32 4.16 2jocA7 LYS 12 HB2 -0.35 0.08 -0.04 -0.04 1.87 1.52 2jocA7 LYS 12 HB3 -0.57 0.02 -0.00 -0.04 1.79 1.20 2jocA7 LYS 12 HG2 -1.41 0.17 0.10 -0.04 1.46 0.28 2jocA7 LYS 12 HG3 -0.41 -0.13 -0.28 -0.04 1.46 0.61 2jocA7 LYS 12 HD2 -3.19 0.08 0.01 -0.04 1.69 -1.45 2jocA7 LYS 12 HD3 -0.59 0.22 0.08 -0.04 1.68 1.34 2jocA7 LYS 12 HE2 -0.34 -0.05 0.03 -0.04 2.99 2.58 2jocA7 LYS 12 HE3 -0.42 0.11 -0.05 -0.04 2.99 2.59 2jocA7 ARG 13 H -0.85 0.47 0.26 -0.55 8.46 7.78 2jocA7 ARG 13 HA -0.23 0.14 0.71 -0.75 4.34 4.21 2jocA7 ARG 13 HB2 -0.14 0.12 -0.09 -0.04 1.90 1.75 2jocA7 ARG 13 HB3 -0.74 -0.01 -0.08 -0.04 1.80 0.94 2jocA7 ARG 13 HG2 0.12 -0.08 -0.24 -0.04 1.67 1.44 2jocA7 ARG 13 HG3 -0.02 -0.08 -0.09 -0.04 1.67 1.43 2jocA7 ARG 13 HD2 0.11 -0.06 -0.07 -0.04 3.22 3.16 2jocA7 ARG 13 HD3 0.05 0.05 -0.04 -0.04 3.22 3.23 2jocA7 THR 14 H -0.08 0.21 0.07 -0.55 8.28 7.93 2jocA7 THR 14 HA 0.04 0.33 1.01 -0.75 4.39 5.03 2jocA7 THR 14 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 2jocA7 THR 14 HG23 -0.02 0.00 0.10 -0.04 1.22 1.26 2jocA7 ASP 15 H 0.14 0.27 0.14 -0.55 8.40 8.40 2jocA7 ASP 15 HA 0.06 0.26 0.96 -0.75 4.63 5.16 2jocA7 ASP 15 HB2 0.09 0.08 0.00 -0.04 2.71 2.85 2jocA7 ASP 15 HB3 0.15 0.01 0.10 -0.04 2.70 2.91 2jocA7 SER 16 H 0.05 0.26 0.18 -0.55 8.46 8.40 2jocA7 SER 16 HA 0.05 0.15 0.43 -0.75 4.49 4.36 2jocA7 SER 16 HB2 0.03 0.08 0.07 -0.04 3.95 4.09 2jocA7 SER 16 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 2jocA7 ASN 17 H 0.09 0.03 -0.66 -0.55 8.53 7.44 2jocA7 ASN 17 HA 0.07 0.06 0.49 -0.75 4.76 4.62 2jocA7 ASN 17 HB2 0.23 0.00 -0.06 -0.04 2.88 3.01 2jocA7 ASN 17 HB3 0.15 0.03 0.04 -0.04 2.79 2.98 2jocA7 ASN 17 HD21 0.13 0.02 -0.01 -0.04 7.03 7.12 2jocA7 ASN 17 HD22 0.24 0.02 -0.01 -0.04 7.74 7.94 2jocA7 GLY 18 H 0.09 0.12 -0.14 -0.55 8.43 7.95 2jocA7 GLY 18 HA2 0.07 -0.05 0.15 -0.51 4.01 3.67 2jocA7 GLY 18 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 2jocA7 ARG 19 H 0.18 0.25 -0.02 -0.55 8.46 8.31 2jocA7 ARG 19 HA 0.11 0.16 0.74 -0.75 4.34 4.60 2jocA7 ARG 19 HB2 0.07 0.13 -0.30 -0.04 1.90 1.76 2jocA7 ARG 19 HB3 0.56 -0.08 -0.16 -0.04 1.80 2.08 2jocA7 ARG 19 HG2 -0.52 -0.01 -0.04 -0.04 1.67 1.06 2jocA7 ARG 19 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.64 2jocA7 ARG 19 HD2 -0.14 -0.03 0.06 -0.04 3.22 3.07 2jocA7 ARG 19 HD3 0.02 -0.07 0.18 -0.04 3.22 3.30 2jocA7 VAL 20 H 0.24 0.21 0.08 -0.55 8.24 8.22 2jocA7 VAL 20 HA 0.20 0.21 0.89 -0.75 4.13 4.67 2jocA7 VAL 20 HB 0.23 0.03 0.12 -0.04 2.12 2.46 2jocA7 VAL 20 HG13 0.31 0.00 -0.14 -0.04 0.97 1.10 2jocA7 VAL 20 HG23 0.11 0.01 -0.05 -0.04 0.95 0.97 2jocA7 TYR 21 H 0.19 0.46 0.23 -0.55 8.29 8.63 2jocA7 TYR 21 HA 0.30 0.03 0.90 -0.75 4.56 5.04 2jocA7 TYR 21 HB2 -1.76 -0.00 -0.00 -0.04 3.06 1.25 2jocA7 TYR 21 HB3 -0.30 -0.02 -0.04 -0.04 2.98 2.58 2jocA7 TYR 21 HD2 -0.18 0.03 -0.36 -0.04 7.15 6.60 2jocA7 TYR 21 HE2 -0.10 0.04 -0.12 -0.04 6.85 6.63 2jocA7 PHE 22 H 0.33 0.27 0.12 -0.55 8.34 8.51 2jocA7 PHE 22 HA 0.17 0.08 0.96 -0.75 4.62 5.07 2jocA7 PHE 22 HB2 0.28 0.50 0.42 -0.04 3.15 4.31 2jocA7 PHE 22 HB3 0.87 -0.09 0.03 -0.04 3.06 3.83 2jocA7 PHE 22 HD2 -0.53 -0.16 -0.47 -0.04 7.28 6.08 2jocA7 PHE 22 HE2 -0.34 -0.03 -0.13 -0.04 7.38 6.84 2jocA7 PHE 22 HZ -0.17 -0.05 -0.14 -0.04 7.32 6.92 2jocA7 VAL 23 H 0.23 0.26 0.00 -0.55 8.24 8.19 2jocA7 VAL 23 HA 0.10 0.19 1.03 -0.75 4.13 4.70 2jocA7 VAL 23 HB 0.16 0.44 0.35 -0.04 2.12 3.03 2jocA7 VAL 23 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.91 2jocA7 VAL 23 HG23 0.10 -0.04 -0.14 -0.04 0.95 0.84 2jocA7 ASN 24 H -0.09 0.44 0.16 -0.55 8.53 8.50 2jocA7 ASN 24 HA -0.42 0.15 0.92 -0.75 4.76 4.66 2jocA7 ASN 24 HB2 -2.31 -0.01 -0.06 -0.04 2.88 0.46 2jocA7 ASN 24 HB3 -2.68 -0.01 0.02 -0.04 2.79 0.08 2jocA7 ASN 24 HD21 -3.62 -0.02 -0.21 -0.04 7.03 3.15 2jocA7 ASN 24 HD22 -0.60 -0.07 -0.05 -0.04 7.74 6.98 2jocA7 HIS 25 H -0.40 0.24 -0.02 -0.55 8.41 7.68 2jocA7 HIS 25 HA -0.17 0.05 0.64 -0.75 4.63 4.40 2jocA7 HIS 25 HB2 -0.08 0.06 -0.34 -0.04 3.26 2.85 2jocA7 HIS 25 HB3 -0.11 0.07 -0.22 -0.04 3.20 2.90 2jocA7 HIS 25 HD2 -0.13 -0.02 -0.20 -0.04 6.97 6.58 2jocA7 HIS 25 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.67 2jocA7 ASN 26 H -0.15 0.14 -0.04 -0.55 8.53 7.93 2jocA7 ASN 26 HA -0.18 0.11 0.50 -0.75 4.76 4.43 2jocA7 ASN 26 HB2 -0.08 0.04 0.12 -0.04 2.88 2.91 2jocA7 ASN 26 HB3 -0.05 -0.15 0.12 -0.04 2.79 2.67 2jocA7 ASN 26 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2jocA7 ASN 26 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.64 2jocA7 THR 27 H -0.02 -0.02 -0.14 -0.55 8.28 7.55 2jocA7 THR 27 HA 0.01 0.22 0.76 -0.75 4.39 4.64 2jocA7 THR 27 HB 0.01 -0.19 0.15 -0.04 4.32 4.25 2jocA7 THR 27 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2jocA7 ARG 28 H 0.03 0.10 -0.03 -0.55 8.46 8.00 2jocA7 ARG 28 HA 0.06 0.15 0.51 -0.75 4.34 4.31 2jocA7 ARG 28 HB2 -0.03 0.01 0.04 -0.04 1.90 1.88 2jocA7 ARG 28 HB3 0.00 0.13 -0.13 -0.04 1.80 1.76 2jocA7 ARG 28 HG2 0.01 -0.01 0.23 -0.04 1.67 1.86 2jocA7 ARG 28 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2jocA7 ARG 28 HD2 0.02 -0.18 -0.04 -0.04 3.22 2.97 2jocA7 ARG 28 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2jocA7 ILE 29 H 0.06 0.29 0.12 -0.55 8.25 8.17 2jocA7 ILE 29 HA 0.03 0.19 0.64 -0.75 4.18 4.29 2jocA7 ILE 29 HB 0.03 -0.03 -0.14 -0.04 1.89 1.71 2jocA7 ILE 29 HG12 0.08 0.02 0.14 -0.04 1.49 1.69 2jocA7 ILE 29 HG13 0.10 -0.03 0.02 -0.04 1.21 1.27 2jocA7 ILE 29 HG23 -0.04 -0.04 0.06 -0.04 0.93 0.86 2jocA7 ILE 29 HD13 0.18 0.00 -0.09 -0.04 0.88 0.94 2jocA7 GLN 31 H 0.26 0.35 0.28 -0.55 8.47 8.81 2jocA7 GLN 31 HA 0.30 -0.07 0.30 -0.75 4.36 4.13 2jocA7 GLN 31 HB2 0.18 -0.01 -0.06 -0.04 2.15 2.22 2jocA7 GLN 31 HB3 0.17 -0.02 0.08 -0.04 2.02 2.22 2jocA7 GLN 31 HG2 0.29 -0.01 -0.08 -0.04 2.40 2.56 2jocA7 GLN 31 HG3 0.18 -0.03 -0.08 -0.04 2.39 2.42 2jocA7 GLN 31 HE21 0.08 0.01 -0.09 -0.04 6.97 6.93 2jocA7 GLN 31 HE22 0.30 -0.01 -0.09 -0.04 7.69 7.85 2jocA7 TRP 32 H 0.92 0.16 0.09 -0.55 7.97 8.59 2jocA7 TRP 32 HA 0.36 -0.16 1.08 -0.75 4.62 5.15 2jocA7 TRP 32 HB2 0.09 -0.04 0.28 -0.04 3.23 3.52 2jocA7 TRP 32 HB3 0.21 0.10 -0.34 -0.04 3.23 3.16 2jocA7 TRP 32 HD1 0.09 -0.08 0.17 -0.04 7.22 7.35 2jocA7 TRP 32 HE1 0.04 0.02 0.01 -0.04 10.20 10.23 2jocA7 TRP 32 HE3 0.22 -0.05 -0.40 -0.04 7.59 7.32 2jocA7 TRP 32 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2jocA7 TRP 32 HZ3 0.15 -0.02 -0.10 -0.04 7.13 7.12 2jocA7 TRP 32 HH2 0.00 -0.00 -0.04 -0.04 7.19 7.11 2jocA7 GLU 33 H -0.26 0.42 -0.12 -0.55 8.60 8.09 2jocA7 GLU 33 HA -0.29 0.08 0.46 -0.75 4.29 3.78 2jocA7 GLU 33 HB2 -0.09 0.10 -0.05 -0.04 2.09 2.00 2jocA7 GLU 33 HB3 -0.22 -0.06 -0.21 -0.04 1.99 1.46 2jocA7 GLU 33 HG2 -0.40 0.25 -0.09 -0.04 2.34 2.06 2jocA7 GLU 33 HG3 -0.17 -0.06 0.08 -0.04 2.34 2.15 2jocA7 ASP 34 H -0.44 0.12 0.09 -0.55 8.40 7.62 2jocA7 ASP 34 HA -0.78 0.13 0.58 -0.75 4.63 3.80 2jocA7 ASP 34 HB2 -0.14 0.04 0.01 -0.04 2.71 2.58 2jocA7 ASP 34 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 2jocA7 PRO 35 HA -0.32 0.16 0.32 -0.51 4.44 4.09 2jocA7 PRO 35 HB2 -0.21 0.09 0.11 -0.04 2.28 2.23 2jocA7 PRO 35 HB3 -0.33 0.04 0.04 -0.04 2.02 1.74 2jocA7 PRO 35 HG2 -3.73 0.05 0.01 -0.04 2.03 -1.69 2jocA7 PRO 35 HG3 -2.53 0.15 0.06 -0.04 2.03 -0.33 2jocA7 PRO 35 HD2 -0.57 0.00 0.08 -0.04 3.68 3.15 2jocA7 PRO 35 HD3 -0.33 0.08 0.28 -0.04 3.65 3.64 2jocA7 ARG 36 H -0.22 0.16 -0.82 -0.55 8.46 7.03 2jocA7 ARG 36 HA -0.08 0.01 0.19 -0.75 4.34 3.71 2jocA7 ARG 36 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.91 2jocA7 ARG 36 HB3 -0.07 0.01 -0.13 -0.04 1.80 1.57 2jocA7 ARG 36 HG2 -0.03 0.15 -0.41 -0.04 1.67 1.34 2jocA7 ARG 36 HG3 -0.01 -0.05 -0.12 -0.04 1.67 1.45 2jocA7 ARG 36 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2jocA7 ARG 36 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2jocA7 SER 37 H -0.14 -0.10 -1.16 -0.55 8.46 6.52 2jocA7 SER 37 HA 0.02 -0.01 -0.02 -0.75 4.49 3.72 2jocA7 SER 37 HB2 0.01 0.37 0.37 -0.04 3.95 4.65 2jocA7 SER 37 HB3 0.03 -0.03 0.01 -0.04 3.93 3.91