============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 4 0.840 0.117 -11.081 0.835 -99.200 -91.000 PHE 17 1.000 3.073 7.681 -0.520 -99.200 -91.000 TYR 30 0.840 -2.334 2.727 5.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2kA4 ALA 1 HA 0.01 -0.05 0.15 -0.75 4.34 3.70 1q2kA4 ALA 1 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1q2kA4 ALA 2 H 0.03 0.07 0.06 -0.55 8.40 8.01 1q2kA4 ALA 2 HA 0.06 0.08 0.49 -0.75 4.34 4.22 1q2kA4 ALA 2 HB3 0.12 -0.01 0.07 -0.04 1.41 1.55 1q2kA4 CYS 3 H 0.05 0.22 0.19 -0.55 8.50 8.41 1q2kA4 CYS 3 HA 0.07 0.07 0.57 -0.75 4.58 4.54 1q2kA4 CYS 3 HB2 0.02 0.15 -0.01 -0.04 2.97 3.09 1q2kA4 CYS 3 HB3 0.01 0.04 -0.01 -0.04 2.97 2.96 1q2kA4 TYR 4 H 0.17 0.21 0.15 -0.55 8.29 8.27 1q2kA4 TYR 4 HA -0.01 0.25 0.90 -0.75 4.56 4.95 1q2kA4 TYR 4 HB2 -0.02 0.13 0.11 -0.04 3.06 3.24 1q2kA4 TYR 4 HB3 -0.02 -0.32 0.01 -0.04 2.98 2.62 1q2kA4 TYR 4 HD2 -0.01 -0.04 -0.21 -0.04 7.15 6.85 1q2kA4 TYR 4 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.79 1q2kA4 SER 5 H -0.10 0.28 0.17 -0.55 8.46 8.27 1q2kA4 SER 5 HA -0.03 0.04 0.36 -0.75 4.49 4.11 1q2kA4 SER 5 HB2 -0.03 0.15 0.13 -0.04 3.95 4.15 1q2kA4 SER 5 HB3 -0.03 -0.04 0.21 -0.04 3.93 4.03 1q2kA4 SER 6 H 0.10 0.07 -0.12 -0.55 8.46 7.96 1q2kA4 SER 6 HA 0.00 0.17 0.50 -0.75 4.49 4.41 1q2kA4 SER 6 HB2 0.12 -0.01 0.11 -0.04 3.95 4.12 1q2kA4 SER 6 HB3 0.08 0.04 -0.03 -0.04 3.93 3.99 1q2kA4 ASP 7 H 0.11 0.01 -0.28 -0.55 8.40 7.70 1q2kA4 ASP 7 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1q2kA4 ASP 7 HB2 0.05 -0.06 0.10 -0.04 2.71 2.75 1q2kA4 ASP 7 HB3 0.03 0.08 -0.00 -0.04 2.70 2.76 1q2kA4 CYS 8 H 0.02 0.50 -0.19 -0.55 8.50 8.28 1q2kA4 CYS 8 HA -0.04 0.05 0.27 -0.75 4.58 4.10 1q2kA4 CYS 8 HB2 -0.02 0.05 -0.07 -0.04 2.97 2.88 1q2kA4 CYS 8 HB3 -0.06 0.04 -0.15 -0.04 2.97 2.75 1q2kA4 ARG 9 H -0.07 0.51 -0.39 -0.55 8.46 7.95 1q2kA4 ARG 9 HA -0.16 -0.06 0.18 -0.75 4.34 3.56 1q2kA4 ARG 9 HB2 -0.18 0.17 0.25 -0.04 1.90 2.10 1q2kA4 ARG 9 HB3 -0.07 0.12 0.17 -0.04 1.80 1.98 1q2kA4 ARG 9 HG2 -0.06 -0.03 -0.26 -0.04 1.67 1.28 1q2kA4 ARG 9 HG3 -0.15 -0.14 0.10 -0.04 1.67 1.44 1q2kA4 ARG 9 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.16 1q2kA4 ARG 9 HD3 -0.06 -0.00 0.04 -0.04 3.22 3.16 1q2kA4 VAL 10 H -0.03 0.46 -0.28 -0.55 8.24 7.84 1q2kA4 VAL 10 HA -0.01 0.01 0.37 -0.75 4.13 3.74 1q2kA4 VAL 10 HB -0.01 0.13 0.16 -0.04 2.12 2.36 1q2kA4 VAL 10 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1q2kA4 VAL 10 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.94 1q2kA4 LYS 11 H -0.02 0.55 -0.27 -0.55 8.42 8.12 1q2kA4 LYS 11 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1q2kA4 LYS 11 HB2 -0.04 0.16 0.10 -0.04 1.87 2.05 1q2kA4 LYS 11 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 1q2kA4 LYS 11 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1q2kA4 LYS 11 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 1q2kA4 LYS 11 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1q2kA4 LYS 11 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1q2kA4 LYS 11 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1q2kA4 LYS 11 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1q2kA4 CYS 12 H -0.04 0.42 -0.35 -0.55 8.50 7.97 1q2kA4 CYS 12 HA 0.05 0.07 0.42 -0.75 4.58 4.37 1q2kA4 CYS 12 HB2 -0.08 0.02 -0.12 -0.04 2.97 2.74 1q2kA4 CYS 12 HB3 -0.03 -0.13 -0.04 -0.04 2.97 2.73 1q2kA4 VAL 13 H 0.03 0.74 -0.06 -0.55 8.24 8.40 1q2kA4 VAL 13 HA 0.07 0.11 0.43 -0.75 4.13 3.99 1q2kA4 VAL 13 HB 0.02 0.09 0.11 -0.04 2.12 2.30 1q2kA4 VAL 13 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 1q2kA4 VAL 13 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1q2kA4 ALA 14 H 0.06 0.36 -0.37 -0.55 8.40 7.89 1q2kA4 ALA 14 HA 0.03 0.09 0.60 -0.75 4.34 4.31 1q2kA4 ALA 14 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1q2kA4 MET 15 H 0.15 0.25 -0.33 -0.55 8.47 7.99 1q2kA4 MET 15 HA 0.08 0.11 0.67 -0.75 4.52 4.63 1q2kA4 MET 15 HB2 0.39 0.04 0.11 -0.04 2.15 2.65 1q2kA4 MET 15 HB3 0.37 -0.07 0.16 -0.04 2.03 2.45 1q2kA4 MET 15 HG2 0.09 -0.04 -0.08 -0.04 2.63 2.56 1q2kA4 MET 15 HG3 0.09 0.19 0.05 -0.04 2.56 2.85 1q2kA4 MET 15 HE3 0.08 -0.00 0.03 -0.04 2.10 2.16 1q2kA4 GLY 16 H 0.06 0.12 -0.72 -0.55 8.43 7.34 1q2kA4 GLY 16 HA2 -0.07 0.02 0.28 -0.51 4.01 3.73 1q2kA4 GLY 16 HA3 -0.20 0.04 0.49 -0.51 4.01 3.83 1q2kA4 PHE 17 H 0.10 0.29 0.16 -0.55 8.34 8.34 1q2kA4 PHE 17 HA 0.02 0.10 0.63 -0.75 4.62 4.62 1q2kA4 PHE 17 HB2 -0.00 0.03 -0.16 -0.04 3.15 2.98 1q2kA4 PHE 17 HB3 0.03 -0.22 -0.03 -0.04 3.06 2.80 1q2kA4 PHE 17 HD2 0.02 -0.03 -0.23 -0.04 7.28 7.00 1q2kA4 PHE 17 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1q2kA4 PHE 17 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1q2kA4 SER 18 H 0.25 0.21 -0.06 -0.55 8.46 8.31 1q2kA4 SER 18 HA 0.08 0.16 0.69 -0.75 4.49 4.67 1q2kA4 SER 18 HB2 0.11 -0.08 0.18 -0.04 3.95 4.13 1q2kA4 SER 18 HB3 0.17 0.10 0.14 -0.04 3.93 4.30 1q2kA4 SER 19 H 0.13 0.07 -0.21 -0.55 8.46 7.90 1q2kA4 SER 19 HA -0.13 0.09 0.25 -0.75 4.49 3.94 1q2kA4 SER 19 HB2 0.08 0.10 -0.32 -0.04 3.95 3.77 1q2kA4 SER 19 HB3 -1.11 -0.06 0.10 -0.04 3.93 2.82 1q2kA4 GLY 20 H -0.68 0.30 0.22 -0.55 8.43 7.72 1q2kA4 GLY 20 HA2 -0.35 0.11 0.66 -0.51 4.01 3.92 1q2kA4 GLY 20 HA3 -0.26 0.05 0.17 -0.51 4.01 3.47 1q2kA4 LYS 21 H -0.04 0.73 0.34 -0.55 8.42 8.89 1q2kA4 LYS 21 HA -0.04 0.10 0.82 -0.75 4.32 4.45 1q2kA4 LYS 21 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 1q2kA4 LYS 21 HB3 0.24 0.07 -0.13 -0.04 1.79 1.93 1q2kA4 LYS 21 HG2 0.31 -0.01 -0.13 -0.04 1.46 1.59 1q2kA4 LYS 21 HG3 0.09 -0.01 -0.29 -0.04 1.46 1.22 1q2kA4 LYS 21 HD2 0.09 0.03 -0.11 -0.04 1.69 1.66 1q2kA4 LYS 21 HD3 0.28 0.01 -0.14 -0.04 1.68 1.78 1q2kA4 LYS 21 HE2 0.07 0.01 -0.17 -0.04 2.99 2.86 1q2kA4 LYS 21 HE3 0.04 -0.02 -0.12 -0.04 2.99 2.85 1q2kA4 CYS 22 H 0.00 0.22 0.11 -0.55 8.50 8.28 1q2kA4 CYS 22 HA -0.00 0.17 0.76 -0.75 4.58 4.75 1q2kA4 CYS 22 HB2 -0.03 -0.10 -0.26 -0.04 2.97 2.53 1q2kA4 CYS 22 HB3 -0.02 0.21 -0.26 -0.04 2.97 2.86 1q2kA4 ILE 23 H -0.00 0.29 0.02 -0.55 8.25 8.02 1q2kA4 ILE 23 HA -0.01 0.24 0.76 -0.75 4.18 4.42 1q2kA4 ILE 23 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1q2kA4 ILE 23 HG12 -0.00 0.02 0.10 -0.04 1.49 1.57 1q2kA4 ILE 23 HG13 -0.01 0.07 0.14 -0.04 1.21 1.38 1q2kA4 ILE 23 HG23 -0.00 -0.07 0.09 -0.04 0.93 0.90 1q2kA4 ILE 23 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 1q2kA4 ASN 24 H -0.00 0.15 0.13 -0.55 8.53 8.26 1q2kA4 ASN 24 HA -0.01 0.08 0.36 -0.75 4.76 4.45 1q2kA4 ASN 24 HB2 -0.00 -0.05 0.16 -0.04 2.88 2.95 1q2kA4 ASN 24 HB3 -0.00 0.08 -0.05 -0.04 2.79 2.78 1q2kA4 ASN 24 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.02 1q2kA4 ASN 24 HD22 -0.00 0.03 0.03 -0.04 7.74 7.75 1q2kA4 SER 25 H -0.00 -0.12 -0.31 -0.55 8.46 7.47 1q2kA4 SER 25 HA 0.00 0.11 0.30 -0.75 4.49 4.15 1q2kA4 SER 25 HB2 0.00 0.01 -0.41 -0.04 3.95 3.51 1q2kA4 SER 25 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 1q2kA4 LYS 26 H -0.00 -0.03 -0.08 -0.55 8.42 7.76 1q2kA4 LYS 26 HA -0.00 0.22 0.83 -0.75 4.32 4.61 1q2kA4 LYS 26 HB2 -0.00 -0.14 0.04 -0.04 1.87 1.72 1q2kA4 LYS 26 HB3 -0.01 0.12 -0.06 -0.04 1.79 1.80 1q2kA4 LYS 26 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.47 1q2kA4 LYS 26 HG3 -0.00 0.26 -0.31 -0.04 1.46 1.37 1q2kA4 LYS 26 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.54 1q2kA4 LYS 26 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1q2kA4 LYS 26 HE2 -0.00 0.07 -0.29 -0.04 2.99 2.74 1q2kA4 LYS 26 HE3 -0.00 -0.13 -0.10 -0.04 2.99 2.72 1q2kA4 CYS 27 H -0.01 0.19 0.10 -0.55 8.50 8.22 1q2kA4 CYS 27 HA -0.02 0.26 0.74 -0.75 4.58 4.81 1q2kA4 CYS 27 HB2 -0.02 -0.06 0.05 -0.04 2.97 2.90 1q2kA4 CYS 27 HB3 -0.03 0.00 0.14 -0.04 2.97 3.04 1q2kA4 LYS 28 H -0.02 0.68 0.41 -0.55 8.42 8.94 1q2kA4 LYS 28 HA -0.06 0.21 0.92 -0.75 4.32 4.63 1q2kA4 LYS 28 HB2 0.04 0.08 -0.03 -0.04 1.87 1.92 1q2kA4 LYS 28 HB3 0.00 0.05 0.00 -0.04 1.79 1.80 1q2kA4 LYS 28 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 1q2kA4 LYS 28 HG3 0.07 0.01 -0.11 -0.04 1.46 1.38 1q2kA4 LYS 28 HD2 0.00 0.14 -0.15 -0.04 1.69 1.64 1q2kA4 LYS 28 HD3 0.01 -0.14 -0.10 -0.04 1.68 1.41 1q2kA4 LYS 28 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.84 1q2kA4 LYS 28 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1q2kA4 CYS 29 H -0.12 0.18 0.18 -0.55 8.50 8.19 1q2kA4 CYS 29 HA -0.17 0.23 1.14 -0.75 4.58 5.04 1q2kA4 CYS 29 HB2 -0.83 -0.01 0.09 -0.04 2.97 2.18 1q2kA4 CYS 29 HB3 -0.78 -0.01 0.05 -0.04 2.97 2.19 1q2kA4 TYR 30 H 0.11 0.99 0.06 -0.55 8.29 8.91 1q2kA4 TYR 30 HA 0.03 0.19 0.59 -0.75 4.56 4.62 1q2kA4 TYR 30 HB2 0.05 -0.08 -0.19 -0.04 3.06 2.79 1q2kA4 TYR 30 HB3 0.04 0.08 -0.01 -0.04 2.98 3.05 1q2kA4 TYR 30 HD2 -0.00 0.00 -0.51 -0.04 7.15 6.60 1q2kA4 TYR 30 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 1q2kA4 LYS 31 H 0.24 0.34 -0.41 -0.55 8.42 8.04 1q2kA4 LYS 31 HA 0.29 0.06 0.19 -0.75 4.32 4.10 1q2kA4 LYS 31 HB2 0.21 0.03 0.06 -0.04 1.87 2.12 1q2kA4 LYS 31 HB3 0.12 0.03 0.05 -0.04 1.79 1.94 1q2kA4 LYS 31 HG2 0.05 0.05 0.06 -0.04 1.46 1.58 1q2kA4 LYS 31 HG3 0.49 0.02 0.03 -0.04 1.46 1.95 1q2kA4 LYS 31 HD2 0.30 0.04 0.03 -0.04 1.69 2.02 1q2kA4 LYS 31 HD3 0.19 -0.03 0.03 -0.04 1.68 1.83 1q2kA4 LYS 31 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 1q2kA4 LYS 31 HE3 0.04 0.03 0.03 -0.04 2.99 3.04