============================================================================= 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. TYR 10 0.840 -6.536 -2.983 -3.962 -99.200 -91.000 HIS 13 0.900 6.169 -1.085 -7.285 -99.200 -91.000 PHE 19 1.000 -0.519 -3.702 2.010 -99.200 -91.000 HIS 28 0.900 3.940 -1.567 2.008 -99.200 -91.000 HIS 32 0.900 8.255 -0.166 0.174 -99.200 -91.000 TRP 36 1.040 11.104 16.819 -1.221 -99.200 -91.000 TRP6 36 1.020 10.638 19.088 -0.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA20 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2elvA20 GLY 1 HA3 -0.00 -0.05 0.17 -0.51 4.01 3.62 2elvA20 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.08 2elvA20 SER 2 HA -0.00 0.15 0.80 -0.75 4.49 4.69 2elvA20 SER 2 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 2elvA20 SER 2 HB3 -0.00 0.13 -0.03 -0.04 3.93 3.98 2elvA20 SER 3 H -0.00 0.20 0.11 -0.55 8.46 8.22 2elvA20 SER 3 HA -0.00 0.10 0.80 -0.75 4.49 4.63 2elvA20 SER 3 HB2 -0.00 0.01 0.20 -0.04 3.95 4.11 2elvA20 SER 3 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2elvA20 GLY 4 H -0.00 0.20 0.04 -0.55 8.43 8.12 2elvA20 GLY 4 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 2elvA20 GLY 4 HA3 -0.00 0.17 0.60 -0.51 4.01 4.27 2elvA20 SER 5 H -0.00 -0.00 0.15 -0.55 8.46 8.06 2elvA20 SER 5 HA -0.00 0.30 0.86 -0.75 4.49 4.89 2elvA20 SER 5 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.97 2elvA20 SER 5 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 2elvA20 SER 6 H -0.00 -0.02 0.14 -0.55 8.46 8.03 2elvA20 SER 6 HA -0.01 0.03 0.27 -0.75 4.49 4.03 2elvA20 SER 6 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2elvA20 SER 6 HB3 -0.00 -0.03 -0.15 -0.04 3.93 3.70 2elvA20 GLY 7 H 0.00 -0.11 -0.26 -0.55 8.43 7.52 2elvA20 GLY 7 HA2 0.02 0.26 0.92 -0.51 4.01 4.70 2elvA20 GLY 7 HA3 0.01 0.02 0.18 -0.51 4.01 3.71 2elvA20 LEU 8 H 0.01 -0.03 0.03 -0.55 8.37 7.84 2elvA20 LEU 8 HA 0.08 0.22 0.85 -0.75 4.35 4.74 2elvA20 LEU 8 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 2elvA20 LEU 8 HB3 0.03 0.12 -0.07 -0.04 1.64 1.68 2elvA20 LEU 8 HG 0.00 -0.12 -0.18 -0.04 1.64 1.31 2elvA20 LEU 8 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 2elvA20 LEU 8 HD23 -0.00 0.02 -0.40 -0.04 0.89 0.46 2elvA20 LEU 9 H 0.07 0.26 0.23 -0.55 8.37 8.38 2elvA20 LEU 9 HA -0.07 0.13 0.65 -0.75 4.35 4.30 2elvA20 LEU 9 HB2 -0.20 0.07 0.13 -0.04 1.64 1.60 2elvA20 LEU 9 HB3 -0.44 -0.03 -0.05 -0.04 1.64 1.09 2elvA20 LEU 9 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 2elvA20 LEU 9 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 2elvA20 LEU 9 HD23 -0.10 0.00 -0.00 -0.04 0.89 0.75 2elvA20 TYR 10 H 0.21 0.14 0.00 -0.55 8.29 8.10 2elvA20 TYR 10 HA 0.08 0.17 0.66 -0.75 4.56 4.71 2elvA20 TYR 10 HB2 0.17 -0.11 -0.21 -0.04 3.06 2.87 2elvA20 TYR 10 HB3 0.11 0.05 -0.10 -0.04 2.98 3.01 2elvA20 TYR 10 HD2 0.06 0.09 -0.32 -0.04 7.15 6.94 2elvA20 TYR 10 HE2 0.03 0.18 0.10 -0.04 6.85 7.11 2elvA20 ASP 11 H 0.19 0.24 0.16 -0.55 8.40 8.45 2elvA20 ASP 11 HA 0.15 0.11 0.96 -0.75 4.63 5.10 2elvA20 ASP 11 HB2 0.06 0.14 0.08 -0.04 2.71 2.95 2elvA20 ASP 11 HB3 0.06 0.02 -0.22 -0.04 2.70 2.53 2elvA20 CYS 12 H 0.14 0.72 0.16 -0.55 8.50 8.97 2elvA20 CYS 12 HA 0.17 0.17 0.66 -0.75 4.58 4.82 2elvA20 CYS 12 HB2 0.43 0.10 -0.00 -0.04 2.97 3.46 2elvA20 CYS 12 HB3 0.18 -0.25 0.13 -0.04 2.97 2.98 2elvA20 HIS 13 H -0.24 0.18 0.12 -0.55 8.41 7.93 2elvA20 HIS 13 HA 0.02 0.26 0.87 -0.75 4.63 5.03 2elvA20 HIS 13 HB2 0.01 0.05 0.19 -0.04 3.26 3.47 2elvA20 HIS 13 HB3 0.03 0.05 -0.02 -0.04 3.20 3.22 2elvA20 HIS 13 HD2 0.05 0.03 0.04 -0.04 6.97 7.04 2elvA20 HIS 13 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2elvA20 ILE 14 H -0.08 -0.17 -0.18 -0.55 8.25 7.27 2elvA20 ILE 14 HA -0.12 0.30 0.88 -0.75 4.18 4.49 2elvA20 ILE 14 HB -0.84 -0.13 0.06 -0.04 1.89 0.94 2elvA20 ILE 14 HG12 -0.49 0.06 -0.04 -0.04 1.49 0.98 2elvA20 ILE 14 HG13 -0.27 0.24 -0.16 -0.04 1.21 0.98 2elvA20 ILE 14 HG23 -0.53 0.04 -0.11 -0.04 0.93 0.28 2elvA20 ILE 14 HD13 -0.79 -0.08 -0.13 -0.04 0.88 -0.16 2elvA20 CYS 15 H 0.01 -0.06 0.10 -0.55 8.50 8.00 2elvA20 CYS 15 HA 0.03 0.32 0.83 -0.75 4.58 5.00 2elvA20 CYS 15 HB2 0.10 0.08 0.09 -0.04 2.97 3.20 2elvA20 CYS 15 HB3 0.22 0.07 -0.03 -0.04 2.97 3.20 2elvA20 GLU 16 H 0.03 -0.15 -0.19 -0.55 8.60 7.74 2elvA20 GLU 16 HA 0.03 0.17 0.28 -0.75 4.29 4.01 2elvA20 GLU 16 HB2 0.01 0.19 -0.37 -0.04 2.09 1.88 2elvA20 GLU 16 HB3 0.00 -0.00 0.25 -0.04 1.99 2.20 2elvA20 GLU 16 HG2 0.02 0.02 0.00 -0.04 2.34 2.33 2elvA20 GLU 16 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.12 2elvA20 ARG 17 H 0.04 -0.19 -0.08 -0.55 8.46 7.68 2elvA20 ARG 17 HA -0.13 0.28 0.71 -0.75 4.34 4.45 2elvA20 ARG 17 HB2 -0.10 -0.15 0.00 -0.04 1.90 1.62 2elvA20 ARG 17 HB3 -0.53 0.03 -0.00 -0.04 1.80 1.25 2elvA20 ARG 17 HG2 -0.20 0.08 0.00 -0.04 1.67 1.51 2elvA20 ARG 17 HG3 -0.07 0.04 -0.16 -0.04 1.67 1.43 2elvA20 ARG 17 HD2 -0.13 0.05 -0.03 -0.04 3.22 3.07 2elvA20 ARG 17 HD3 -0.52 -0.05 -0.05 -0.04 3.22 2.56 2elvA20 LYS 18 H -0.43 0.26 0.17 -0.55 8.42 7.87 2elvA20 LYS 18 HA -0.02 0.12 0.87 -0.75 4.32 4.54 2elvA20 LYS 18 HB2 -0.11 -0.04 -0.02 -0.04 1.87 1.66 2elvA20 LYS 18 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.68 2elvA20 LYS 18 HG2 0.02 0.02 0.11 -0.04 1.46 1.57 2elvA20 LYS 18 HG3 -0.03 0.02 -0.28 -0.04 1.46 1.13 2elvA20 LYS 18 HD2 0.00 0.03 -0.09 -0.04 1.69 1.59 2elvA20 LYS 18 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 2elvA20 LYS 18 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2elvA20 LYS 18 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.82 2elvA20 PHE 19 H 0.23 0.76 0.18 -0.55 8.34 8.95 2elvA20 PHE 19 HA 0.02 0.24 0.87 -0.75 4.62 4.99 2elvA20 PHE 19 HB2 0.05 -0.01 -0.17 -0.04 3.15 2.98 2elvA20 PHE 19 HB3 -0.00 -0.17 0.04 -0.04 3.06 2.88 2elvA20 PHE 19 HD2 0.01 -0.03 -0.23 -0.04 7.28 6.98 2elvA20 PHE 19 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 2elvA20 PHE 19 HZ -0.72 0.00 -0.06 -0.04 7.32 6.50 2elvA20 LYS 20 H 0.23 0.09 0.17 -0.55 8.42 8.35 2elvA20 LYS 20 HA 0.17 0.25 0.94 -0.75 4.32 4.93 2elvA20 LYS 20 HB2 0.10 -0.09 0.18 -0.04 1.87 2.02 2elvA20 LYS 20 HB3 0.10 0.07 0.07 -0.04 1.79 1.99 2elvA20 LYS 20 HG2 0.06 0.22 -0.06 -0.04 1.46 1.65 2elvA20 LYS 20 HG3 0.07 -0.07 -0.09 -0.04 1.46 1.32 2elvA20 LYS 20 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 2elvA20 LYS 20 HD3 0.04 0.03 0.02 -0.04 1.68 1.74 2elvA20 LYS 20 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2elvA20 LYS 20 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2elvA20 ASN 21 H 0.09 0.02 0.17 -0.55 8.53 8.27 2elvA20 ASN 21 HA 0.12 0.31 0.99 -0.75 4.76 5.43 2elvA20 ASN 21 HB2 -0.09 -0.04 0.10 -0.04 2.88 2.82 2elvA20 ASN 21 HB3 0.02 0.18 0.04 -0.04 2.79 2.99 2elvA20 ASN 21 HD21 0.05 0.02 0.10 -0.04 7.03 7.15 2elvA20 ASN 21 HD22 0.02 0.09 0.11 -0.04 7.74 7.93 2elvA20 GLU 22 H -0.98 0.29 0.14 -0.55 8.60 7.51 2elvA20 GLU 22 HA -1.41 0.08 0.30 -0.75 4.29 2.51 2elvA20 GLU 22 HB2 -0.44 0.06 0.15 -0.04 2.09 1.83 2elvA20 GLU 22 HB3 -0.26 0.03 0.01 -0.04 1.99 1.74 2elvA20 GLU 22 HG2 0.10 0.03 0.04 -0.04 2.34 2.47 2elvA20 GLU 22 HG3 0.05 0.07 0.01 -0.04 2.34 2.43 2elvA20 LEU 23 H -0.27 0.08 -0.36 -0.55 8.37 7.27 2elvA20 LEU 23 HA -0.16 0.11 0.41 -0.75 4.35 3.96 2elvA20 LEU 23 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 2elvA20 LEU 23 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.51 2elvA20 LEU 23 HG -0.10 0.02 -0.31 -0.04 1.64 1.21 2elvA20 LEU 23 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 2elvA20 LEU 23 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 2elvA20 ASP 24 H -0.17 0.08 -0.06 -0.55 8.40 7.70 2elvA20 ASP 24 HA -0.17 0.09 0.34 -0.75 4.63 4.14 2elvA20 ASP 24 HB2 -0.02 -0.07 0.20 -0.04 2.71 2.78 2elvA20 ASP 24 HB3 0.14 0.05 0.01 -0.04 2.70 2.87 2elvA20 ARG 25 H -0.46 0.30 -0.58 -0.55 8.46 7.18 2elvA20 ARG 25 HA -2.25 0.07 0.43 -0.75 4.34 1.83 2elvA20 ARG 25 HB2 -0.05 -0.08 -0.15 -0.04 1.90 1.59 2elvA20 ARG 25 HB3 -0.20 0.14 -0.02 -0.04 1.80 1.68 2elvA20 ARG 25 HG2 0.33 -0.05 -0.18 -0.04 1.67 1.73 2elvA20 ARG 25 HG3 0.36 -0.05 -0.39 -0.04 1.67 1.56 2elvA20 ARG 25 HD2 0.01 -0.01 -0.42 -0.04 3.22 2.77 2elvA20 ARG 25 HD3 0.19 -0.01 -0.20 -0.04 3.22 3.15 2elvA20 ASP 26 H -0.29 0.58 0.05 -0.55 8.40 8.20 2elvA20 ASP 26 HA -0.10 0.01 0.44 -0.75 4.63 4.23 2elvA20 ASP 26 HB2 -0.15 0.04 0.30 -0.04 2.71 2.86 2elvA20 ASP 26 HB3 -0.10 -0.00 0.00 -0.04 2.70 2.57 2elvA20 ARG 27 H -0.17 0.58 0.05 -0.55 8.46 8.37 2elvA20 ARG 27 HA -0.08 0.03 0.32 -0.75 4.34 3.85 2elvA20 ARG 27 HB2 -0.06 0.01 0.02 -0.04 1.90 1.83 2elvA20 ARG 27 HB3 -0.09 -0.03 0.07 -0.04 1.80 1.71 2elvA20 ARG 27 HG2 -0.16 0.01 -0.03 -0.04 1.67 1.45 2elvA20 ARG 27 HG3 -0.16 0.07 -0.07 -0.04 1.67 1.47 2elvA20 ARG 27 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.08 2elvA20 ARG 27 HD3 -0.05 -0.05 -0.04 -0.04 3.22 3.05 2elvA20 HIS 28 H -0.18 0.18 -0.79 -0.55 8.41 7.07 2elvA20 HIS 28 HA -0.08 0.06 0.46 -0.75 4.63 4.32 2elvA20 HIS 28 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 2elvA20 HIS 28 HB3 -0.48 0.15 0.16 -0.04 3.20 2.99 2elvA20 HIS 28 HD2 0.27 0.02 -0.06 -0.04 6.97 7.16 2elvA20 HIS 28 HE1 0.14 0.03 -0.09 -0.04 7.75 7.79 2elvA20 MET 29 H -0.14 0.57 0.04 -0.55 8.47 8.39 2elvA20 MET 29 HA -0.22 -0.08 0.34 -0.75 4.52 3.81 2elvA20 MET 29 HB2 -0.08 0.27 0.22 -0.04 2.15 2.52 2elvA20 MET 29 HB3 -0.04 -0.06 0.04 -0.04 2.03 1.93 2elvA20 MET 29 HG2 0.03 0.01 0.09 -0.04 2.63 2.72 2elvA20 MET 29 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2elvA20 MET 29 HE3 -0.10 -0.02 0.05 -0.04 2.10 1.98 2elvA20 LEU 30 H -0.15 0.29 -0.84 -0.55 8.37 7.13 2elvA20 LEU 30 HA -0.07 0.02 0.37 -0.75 4.35 3.92 2elvA20 LEU 30 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 2elvA20 LEU 30 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2elvA20 LEU 30 HG -0.09 0.08 0.03 -0.04 1.64 1.62 2elvA20 LEU 30 HD13 -0.05 -0.04 0.08 -0.04 0.93 0.87 2elvA20 LEU 30 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.73 2elvA20 VAL 31 H -0.26 0.59 -0.07 -0.55 8.24 7.95 2elvA20 VAL 31 HA -0.13 0.01 0.29 -0.75 4.13 3.55 2elvA20 VAL 31 HB -0.18 -0.05 0.08 -0.04 2.12 1.93 2elvA20 VAL 31 HG13 -0.08 0.02 0.12 -0.04 0.97 1.00 2elvA20 VAL 31 HG23 -0.89 -0.03 -0.13 -0.04 0.95 -0.14 2elvA20 HIS 32 H -0.28 0.34 -0.82 -0.55 8.41 7.10 2elvA20 HIS 32 HA -0.04 0.13 0.81 -0.75 4.63 4.77 2elvA20 HIS 32 HB2 -0.12 0.08 0.17 -0.04 3.26 3.34 2elvA20 HIS 32 HB3 -0.06 -0.05 0.01 -0.04 3.20 3.06 2elvA20 HIS 32 HD2 -0.35 -0.04 -0.02 -0.04 6.97 6.51 2elvA20 HIS 32 HE1 0.07 0.02 -0.12 -0.04 7.75 7.68 2elvA20 GLY 33 H 0.02 0.48 0.17 -0.55 8.43 8.56 2elvA20 GLY 33 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 2elvA20 GLY 33 HA3 0.02 -0.05 0.38 -0.51 4.01 3.85 2elvA20 ASP 34 H 0.05 0.30 0.29 -0.55 8.40 8.48 2elvA20 ASP 34 HA 0.05 0.15 0.90 -0.75 4.63 4.98 2elvA20 ASP 34 HB2 0.04 0.01 0.20 -0.04 2.71 2.91 2elvA20 ASP 34 HB3 0.04 -0.07 0.04 -0.04 2.70 2.67 2elvA20 LYS 35 H 0.10 0.17 -0.06 -0.55 8.42 8.07 2elvA20 LYS 35 HA 0.13 0.19 0.75 -0.75 4.32 4.63 2elvA20 LYS 35 HB2 0.13 -0.02 0.07 -0.04 1.87 2.01 2elvA20 LYS 35 HB3 0.27 0.01 -0.01 -0.04 1.79 2.02 2elvA20 LYS 35 HG2 0.09 0.05 -0.06 -0.04 1.46 1.50 2elvA20 LYS 35 HG3 0.06 -0.03 -0.09 -0.04 1.46 1.36 2elvA20 LYS 35 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 2elvA20 LYS 35 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2elvA20 LYS 35 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 2elvA20 LYS 35 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2elvA20 TRP 36 H 0.28 0.09 -0.01 -0.55 7.97 7.79 2elvA20 TRP 36 HA -0.00 0.29 0.73 -0.75 4.62 4.88 2elvA20 TRP 36 HB2 -0.00 -0.03 0.04 -0.04 3.23 3.20 2elvA20 TRP 36 HB3 -0.00 0.03 0.05 -0.04 3.23 3.26 2elvA20 TRP 36 HD1 -0.00 -0.06 -0.63 -0.04 7.22 6.49 2elvA20 TRP 36 HE1 -0.00 0.00 -0.06 -0.04 10.20 10.10 2elvA20 TRP 36 HE3 -0.00 -0.00 0.00 -0.04 7.59 7.55 2elvA20 TRP 36 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2elvA20 TRP 36 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.08 2elvA20 TRP 36 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.14