============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 7.867 1.019 -2.271 -99.200 -91.000 TRP 13 1.040 0.523 7.600 9.901 -99.200 -91.000 TRP6 13 1.020 -0.334 6.871 11.953 -99.200 -91.000 PHE 20 1.000 -2.529 1.281 -1.757 -99.200 -91.000 TYR 35 0.840 4.674 1.226 7.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA15 PHE 2 H 0.25 0.14 0.15 -0.55 8.34 8.32 1bigA15 PHE 2 HA 0.03 -0.02 0.29 -0.75 4.62 4.16 1bigA15 PHE 2 HB2 0.04 -0.03 0.03 -0.04 3.15 3.14 1bigA15 PHE 2 HB3 0.03 0.05 0.01 -0.04 3.06 3.11 1bigA15 PHE 2 HD2 0.00 0.02 0.05 -0.04 7.28 7.32 1bigA15 PHE 2 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 1bigA15 PHE 2 HZ -0.01 -0.02 0.01 -0.04 7.32 7.25 1bigA15 THR 3 H 0.22 0.29 0.18 -0.55 8.28 8.43 1bigA15 THR 3 HA 0.06 0.18 0.77 -0.75 4.39 4.64 1bigA15 THR 3 HB -0.03 -0.10 0.10 -0.04 4.32 4.24 1bigA15 THR 3 HG23 -0.02 0.02 -0.38 -0.04 1.22 0.79 1bigA15 ASP 4 H -0.00 0.18 0.11 -0.55 8.40 8.14 1bigA15 ASP 4 HA 0.03 0.19 0.74 -0.75 4.63 4.84 1bigA15 ASP 4 HB2 0.01 0.02 0.20 -0.04 2.71 2.89 1bigA15 ASP 4 HB3 0.02 0.04 -0.00 -0.04 2.70 2.72 1bigA15 VAL 5 H 0.01 0.08 -0.10 -0.55 8.24 7.67 1bigA15 VAL 5 HA 0.00 0.17 0.89 -0.75 4.13 4.44 1bigA15 VAL 5 HB -0.02 -0.05 0.04 -0.04 2.12 2.05 1bigA15 VAL 5 HG13 -0.00 0.07 0.01 -0.04 0.97 1.01 1bigA15 VAL 5 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 1bigA15 LYS 6 H 0.01 0.10 0.15 -0.55 8.42 8.12 1bigA15 LYS 6 HA 0.02 0.32 0.62 -0.75 4.32 4.53 1bigA15 LYS 6 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1bigA15 LYS 6 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 1bigA15 LYS 6 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1bigA15 LYS 6 HG3 0.01 -0.07 0.11 -0.04 1.46 1.46 1bigA15 LYS 6 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.55 1bigA15 LYS 6 HD3 0.01 -0.04 -0.52 -0.04 1.68 1.09 1bigA15 LYS 6 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1bigA15 LYS 6 HE3 0.01 -0.05 -0.18 -0.04 2.99 2.73 1bigA15 CYS 7 H 0.03 0.57 0.28 -0.55 8.50 8.83 1bigA15 CYS 7 HA 0.03 0.16 0.60 -0.75 4.58 4.61 1bigA15 CYS 7 HB2 0.05 -0.07 -0.12 -0.04 2.97 2.78 1bigA15 CYS 7 HB3 0.05 0.12 -0.32 -0.04 2.97 2.78 1bigA15 THR 8 H 0.02 0.19 0.01 -0.55 8.28 7.96 1bigA15 THR 8 HA 0.01 0.21 0.78 -0.75 4.39 4.64 1bigA15 THR 8 HB -0.00 0.03 0.15 -0.04 4.32 4.46 1bigA15 THR 8 HG23 0.01 0.02 -0.22 -0.04 1.22 0.99 1bigA15 GLY 9 H 0.03 0.08 -0.20 -0.55 8.43 7.79 1bigA15 GLY 9 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1bigA15 GLY 9 HA3 -0.01 0.25 0.77 -0.51 4.01 4.52 1bigA15 SER 10 H 0.01 0.21 0.18 -0.55 8.46 8.31 1bigA15 SER 10 HA 0.15 0.02 0.43 -0.75 4.49 4.33 1bigA15 SER 10 HB2 0.15 0.21 0.16 -0.04 3.95 4.43 1bigA15 SER 10 HB3 0.07 -0.02 0.26 -0.04 3.93 4.19 1bigA15 LYS 11 H -0.18 0.10 -0.03 -0.55 8.42 7.76 1bigA15 LYS 11 HA -0.64 0.10 0.37 -0.75 4.32 3.40 1bigA15 LYS 11 HB2 -0.14 -0.02 0.00 -0.04 1.87 1.68 1bigA15 LYS 11 HB3 -0.20 0.07 0.00 -0.04 1.79 1.63 1bigA15 LYS 11 HG2 -0.48 0.06 0.08 -0.04 1.46 1.07 1bigA15 LYS 11 HG3 -0.27 -0.09 0.11 -0.04 1.46 1.17 1bigA15 LYS 11 HD2 -0.13 0.01 0.03 -0.04 1.69 1.55 1bigA15 LYS 11 HD3 -0.18 0.04 0.02 -0.04 1.68 1.52 1bigA15 LYS 11 HE2 -0.23 0.02 0.03 -0.04 2.99 2.77 1bigA15 LYS 11 HE3 -0.16 -0.03 0.04 -0.04 2.99 2.80 1bigA15 GLN 12 H -0.02 0.12 -0.64 -0.55 8.47 7.39 1bigA15 GLN 12 HA 0.02 0.09 0.41 -0.75 4.36 4.14 1bigA15 GLN 12 HB2 0.00 0.06 -0.04 -0.04 2.15 2.13 1bigA15 GLN 12 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 1bigA15 GLN 12 HG2 0.02 -0.09 -0.03 -0.04 2.40 2.25 1bigA15 GLN 12 HG3 0.03 0.11 -0.16 -0.04 2.39 2.33 1bigA15 GLN 12 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1bigA15 GLN 12 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1bigA15 CYS 13 H 0.13 0.42 -0.12 -0.55 8.50 8.38 1bigA15 CYS 13 HA 0.10 0.01 0.40 -0.75 4.58 4.34 1bigA15 CYS 13 HB2 0.12 -0.11 -0.15 -0.04 2.97 2.78 1bigA15 CYS 13 HB3 0.24 0.25 -0.26 -0.04 2.97 3.15 1bigA15 TRP 14 H 0.40 0.27 -0.48 -0.55 7.97 7.62 1bigA15 TRP 14 HA 0.01 0.08 0.30 -0.75 4.62 4.25 1bigA15 TRP 14 HB2 -0.01 0.21 0.19 -0.04 3.23 3.59 1bigA15 TRP 14 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1bigA15 TRP 14 HD1 -0.01 0.20 -0.03 -0.04 7.22 7.34 1bigA15 TRP 14 HE1 -0.08 0.08 0.06 -0.04 10.20 10.22 1bigA15 TRP 14 HE3 -0.01 -0.00 0.04 -0.04 7.59 7.58 1bigA15 TRP 14 HZ2 -0.09 -0.03 0.01 -0.04 7.44 7.29 1bigA15 TRP 14 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.04 1bigA15 TRP 14 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.08 1bigA15 PRO 15 HA 0.08 0.08 0.45 -0.51 4.44 4.55 1bigA15 PRO 15 HB2 0.05 0.03 -0.03 -0.04 2.28 2.28 1bigA15 PRO 15 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 1bigA15 PRO 15 HG2 0.07 0.11 0.14 -0.04 2.03 2.31 1bigA15 PRO 15 HG3 0.06 0.02 0.11 -0.04 2.03 2.17 1bigA15 PRO 15 HD2 0.19 -0.00 -0.12 -0.04 3.68 3.71 1bigA15 PRO 15 HD3 0.19 0.13 0.18 -0.04 3.65 4.11 1bigA15 VAL 16 H 0.07 0.39 -0.23 -0.55 8.24 7.92 1bigA15 VAL 16 HA -0.01 0.05 0.34 -0.75 4.13 3.76 1bigA15 VAL 16 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 1bigA15 VAL 16 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1bigA15 VAL 16 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1bigA15 CYS 17 H 0.03 0.51 -0.36 -0.55 8.50 8.13 1bigA15 CYS 17 HA -0.14 -0.01 0.41 -0.75 4.58 4.09 1bigA15 CYS 17 HB2 0.02 0.01 0.03 -0.04 2.97 2.99 1bigA15 CYS 17 HB3 -0.01 0.16 -0.01 -0.04 2.97 3.07 1bigA15 LYS 18 H 0.01 0.57 -0.31 -0.55 8.42 8.13 1bigA15 LYS 18 HA 0.00 -0.25 0.24 -0.75 4.32 3.56 1bigA15 LYS 18 HB2 0.01 0.09 0.06 -0.04 1.87 1.99 1bigA15 LYS 18 HB3 0.03 0.09 0.10 -0.04 1.79 1.97 1bigA15 LYS 18 HG2 0.02 0.06 -0.19 -0.04 1.46 1.30 1bigA15 LYS 18 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.34 1bigA15 LYS 18 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1bigA15 LYS 18 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1bigA15 LYS 18 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 1bigA15 LYS 18 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1bigA15 GLN 19 H -0.01 0.41 -0.55 -0.55 8.47 7.77 1bigA15 GLN 19 HA -0.01 0.02 0.37 -0.75 4.36 3.99 1bigA15 GLN 19 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 1bigA15 GLN 19 HB3 -0.04 0.10 0.16 -0.04 2.02 2.20 1bigA15 GLN 19 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.30 1bigA15 GLN 19 HG3 -0.01 -0.08 -0.04 -0.04 2.39 2.22 1bigA15 GLN 19 HE21 -0.02 -0.02 -0.11 -0.04 6.97 6.78 1bigA15 GLN 19 HE22 -0.03 -0.03 -0.16 -0.04 7.69 7.43 1bigA15 MET 20 H -0.14 0.49 0.00 -0.55 8.47 8.27 1bigA15 MET 20 HA -0.17 -0.02 0.37 -0.75 4.52 3.94 1bigA15 MET 20 HB2 -0.30 0.07 0.16 -0.04 2.15 2.04 1bigA15 MET 20 HB3 -0.69 -0.06 0.20 -0.04 2.03 1.45 1bigA15 MET 20 HG2 -1.11 0.06 -0.12 -0.04 2.63 1.42 1bigA15 MET 20 HG3 -0.34 -0.03 0.06 -0.04 2.56 2.20 1bigA15 MET 20 HE3 -0.13 -0.11 0.03 -0.04 2.10 1.85 1bigA15 PHE 21 H -0.14 0.48 -0.02 -0.55 8.34 8.11 1bigA15 PHE 21 HA -0.01 0.14 0.80 -0.75 4.62 4.81 1bigA15 PHE 21 HB2 -0.02 -0.12 0.13 -0.04 3.15 3.10 1bigA15 PHE 21 HB3 -0.02 0.00 -0.04 -0.04 3.06 2.97 1bigA15 PHE 21 HD2 -0.01 0.08 -0.07 -0.04 7.28 7.23 1bigA15 PHE 21 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.35 1bigA15 PHE 21 HZ 0.02 0.02 0.02 -0.04 7.32 7.34 1bigA15 GLY 22 H 0.13 0.02 0.08 -0.55 8.43 8.11 1bigA15 GLY 22 HA2 0.03 0.11 0.40 -0.51 4.01 4.03 1bigA15 GLY 22 HA3 0.04 0.16 0.85 -0.51 4.01 4.56 1bigA15 LYS 23 H 0.05 0.00 -0.14 -0.55 8.42 7.78 1bigA15 LYS 23 HA -0.03 0.20 0.78 -0.75 4.32 4.52 1bigA15 LYS 23 HB2 0.08 -0.09 0.19 -0.04 1.87 2.01 1bigA15 LYS 23 HB3 0.00 0.08 -0.00 -0.04 1.79 1.83 1bigA15 LYS 23 HG2 0.07 -0.08 -0.45 -0.04 1.46 0.96 1bigA15 LYS 23 HG3 0.04 0.03 -0.01 -0.04 1.46 1.48 1bigA15 LYS 23 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 1bigA15 LYS 23 HD3 -0.02 -0.05 0.12 -0.04 1.68 1.69 1bigA15 LYS 23 HE2 -0.03 0.01 0.08 -0.04 2.99 3.00 1bigA15 LYS 23 HE3 -0.01 0.26 -0.07 -0.04 2.99 3.14 1bigA15 PRO 24 HA -0.13 0.12 -0.01 -0.51 4.44 3.92 1bigA15 PRO 24 HB2 -0.14 -0.01 0.04 -0.04 2.28 2.13 1bigA15 PRO 24 HB3 -0.05 0.03 0.02 -0.04 2.02 1.98 1bigA15 PRO 24 HG2 -0.26 0.01 -0.07 -0.04 2.03 1.67 1bigA15 PRO 24 HG3 -0.09 0.04 -0.00 -0.04 2.03 1.94 1bigA15 PRO 24 HD2 -0.11 0.12 0.08 -0.04 3.68 3.73 1bigA15 PRO 24 HD3 -0.06 0.24 -0.13 -0.04 3.65 3.66 1bigA15 ASN 25 H -0.38 0.19 -0.64 -0.55 8.53 7.15 1bigA15 ASN 25 HA -2.15 0.06 0.80 -0.75 4.76 2.71 1bigA15 ASN 25 HB2 -0.33 -0.03 0.04 -0.04 2.88 2.52 1bigA15 ASN 25 HB3 -0.64 -0.02 -0.01 -0.04 2.79 2.07 1bigA15 ASN 25 HD21 -0.34 -0.02 -0.04 -0.04 7.03 6.59 1bigA15 ASN 25 HD22 -0.26 0.01 -0.06 -0.04 7.74 7.39 1bigA15 GLY 26 H -1.07 0.18 0.11 -0.55 8.43 7.09 1bigA15 GLY 26 HA2 0.23 0.24 0.83 -0.51 4.01 4.81 1bigA15 GLY 26 HA3 0.10 0.09 0.08 -0.51 4.01 3.77 1bigA15 LYS 27 H 0.33 0.59 0.25 -0.55 8.42 9.03 1bigA15 LYS 27 HA 0.19 0.02 0.92 -0.75 4.32 4.69 1bigA15 LYS 27 HB2 0.32 0.06 -0.02 -0.04 1.87 2.18 1bigA15 LYS 27 HB3 0.15 0.00 0.08 -0.04 1.79 1.98 1bigA15 LYS 27 HG2 0.12 0.04 -0.13 -0.04 1.46 1.45 1bigA15 LYS 27 HG3 -0.13 -0.01 -0.42 -0.04 1.46 0.86 1bigA15 LYS 27 HD2 -0.11 0.01 -0.09 -0.04 1.69 1.46 1bigA15 LYS 27 HD3 0.15 0.04 -0.07 -0.04 1.68 1.75 1bigA15 LYS 27 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 1bigA15 LYS 27 HE3 0.08 0.00 0.03 -0.04 2.99 3.06 1bigA15 CYS 28 H 0.10 0.03 0.07 -0.55 8.50 8.15 1bigA15 CYS 28 HA 0.08 0.27 0.71 -0.75 4.58 4.89 1bigA15 CYS 28 HB2 0.06 0.04 -0.33 -0.04 2.97 2.71 1bigA15 CYS 28 HB3 0.05 -0.03 -0.07 -0.04 2.97 2.88 1bigA15 MET 29 H 0.06 0.50 0.02 -0.55 8.47 8.51 1bigA15 MET 29 HA 0.06 0.11 0.80 -0.75 4.52 4.73 1bigA15 MET 29 HB2 0.10 0.09 0.17 -0.04 2.15 2.48 1bigA15 MET 29 HB3 0.10 0.01 0.05 -0.04 2.03 2.14 1bigA15 MET 29 HG2 0.07 0.03 -0.16 -0.04 2.63 2.52 1bigA15 MET 29 HG3 0.06 -0.03 -0.49 -0.04 2.56 2.07 1bigA15 MET 29 HE3 0.13 0.00 -0.16 -0.04 2.10 2.03 1bigA15 ASN 30 H 0.04 0.19 -0.03 -0.55 8.53 8.18 1bigA15 ASN 30 HA 0.03 0.02 0.28 -0.75 4.76 4.33 1bigA15 ASN 30 HB2 0.02 0.04 0.17 -0.04 2.88 3.08 1bigA15 ASN 30 HB3 0.03 -0.00 0.07 -0.04 2.79 2.85 1bigA15 ASN 30 HD21 0.02 -0.01 0.10 -0.04 7.03 7.10 1bigA15 ASN 30 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1bigA15 GLY 31 H 0.04 -0.10 -0.45 -0.55 8.43 7.37 1bigA15 GLY 31 HA2 0.03 0.05 0.38 -0.51 4.01 3.95 1bigA15 GLY 31 HA3 0.03 0.22 0.79 -0.51 4.01 4.54 1bigA15 LYS 32 H 0.05 0.64 0.03 -0.55 8.42 8.59 1bigA15 LYS 32 HA 0.05 0.27 0.95 -0.75 4.32 4.83 1bigA15 LYS 32 HB2 0.10 0.00 0.06 -0.04 1.87 1.99 1bigA15 LYS 32 HB3 0.07 0.09 0.04 -0.04 1.79 1.95 1bigA15 LYS 32 HG2 0.05 0.04 -0.05 -0.04 1.46 1.45 1bigA15 LYS 32 HG3 0.04 -0.01 -0.29 -0.04 1.46 1.16 1bigA15 LYS 32 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 1bigA15 LYS 32 HD3 0.06 0.01 0.01 -0.04 1.68 1.71 1bigA15 LYS 32 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1bigA15 LYS 32 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 1bigA15 CYS 33 H 0.05 0.48 0.13 -0.55 8.50 8.61 1bigA15 CYS 33 HA 0.07 0.02 0.45 -0.75 4.58 4.36 1bigA15 CYS 33 HB2 0.05 -0.02 -0.06 -0.04 2.97 2.90 1bigA15 CYS 33 HB3 0.03 0.00 0.02 -0.04 2.97 2.98 1bigA15 ARG 34 H 0.08 0.43 0.34 -0.55 8.46 8.75 1bigA15 ARG 34 HA -0.13 0.07 0.78 -0.75 4.34 4.32 1bigA15 ARG 34 HB2 -0.05 0.00 -0.14 -0.04 1.90 1.66 1bigA15 ARG 34 HB3 0.05 -0.09 0.06 -0.04 1.80 1.78 1bigA15 ARG 34 HG2 -0.47 0.19 -0.07 -0.04 1.67 1.28 1bigA15 ARG 34 HG3 -0.58 -0.00 0.10 -0.04 1.67 1.15 1bigA15 ARG 34 HD2 -0.16 -0.02 -0.07 -0.04 3.22 2.93 1bigA15 ARG 34 HD3 -0.09 -0.07 -0.09 -0.04 3.22 2.94 1bigA15 CYS 35 H -0.17 0.18 0.16 -0.55 8.50 8.12 1bigA15 CYS 35 HA 0.12 0.27 1.05 -0.75 4.58 5.26 1bigA15 CYS 35 HB2 0.08 0.01 0.09 -0.04 2.97 3.11 1bigA15 CYS 35 HB3 0.11 0.12 0.16 -0.04 2.97 3.31 1bigA15 TYR 36 H 0.13 0.33 0.26 -0.55 8.29 8.46 1bigA15 TYR 36 HA -0.08 0.13 0.75 -0.75 4.56 4.61 1bigA15 TYR 36 HB2 -0.15 0.15 0.05 -0.04 3.06 3.07 1bigA15 TYR 36 HB3 -0.09 -0.14 0.12 -0.04 2.98 2.83 1bigA15 TYR 36 HD2 -0.08 0.11 -0.20 -0.04 7.15 6.94 1bigA15 TYR 36 HE2 -0.02 -0.09 -0.16 -0.04 6.85 6.54 1bigA15 SER 37 H 0.10 0.08 0.05 -0.55 8.46 8.14 1bigA15 SER 37 HA -0.02 0.25 0.59 -0.75 4.49 4.55 1bigA15 SER 37 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 1bigA15 SER 37 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97