============================================================================= 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 -6.839 -3.009 -3.603 -99.200 -91.000 HIS 13 0.900 4.807 -0.491 -7.381 -99.200 -91.000 PHE 19 1.000 -0.360 -3.812 1.881 -99.200 -91.000 HIS 28 0.900 3.932 -1.453 2.166 -99.200 -91.000 HIS 32 0.900 8.229 -0.070 0.164 -99.200 -91.000 TRP 36 1.040 16.563 4.798 -4.142 -99.200 -91.000 TRP6 36 1.020 16.219 3.974 -6.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA17 GLY 1 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.62 2elvA17 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.59 2elvA17 SER 2 H -0.01 0.17 0.10 -0.55 8.46 8.18 2elvA17 SER 2 HA -0.01 0.16 0.76 -0.75 4.49 4.65 2elvA17 SER 2 HB2 -0.00 0.11 -0.11 -0.04 3.95 3.91 2elvA17 SER 2 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86 2elvA17 SER 3 H -0.01 0.31 0.13 -0.55 8.46 8.35 2elvA17 SER 3 HA -0.01 0.07 0.56 -0.75 4.49 4.36 2elvA17 SER 3 HB2 -0.01 0.10 -0.25 -0.04 3.95 3.75 2elvA17 SER 3 HB3 -0.01 0.04 -0.10 -0.04 3.93 3.82 2elvA17 GLY 4 H -0.00 0.12 0.14 -0.55 8.43 8.14 2elvA17 GLY 4 HA2 -0.00 0.04 0.38 -0.51 4.01 3.92 2elvA17 GLY 4 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2elvA17 SER 5 H -0.01 0.13 0.15 -0.55 8.46 8.18 2elvA17 SER 5 HA -0.01 0.19 0.55 -0.75 4.49 4.47 2elvA17 SER 5 HB2 -0.01 0.06 0.20 -0.04 3.95 4.16 2elvA17 SER 5 HB3 -0.01 0.03 0.14 -0.04 3.93 4.06 2elvA17 SER 6 H -0.01 0.23 -0.74 -0.55 8.46 7.40 2elvA17 SER 6 HA -0.01 0.25 0.80 -0.75 4.49 4.77 2elvA17 SER 6 HB2 -0.01 -0.05 -0.20 -0.04 3.95 3.66 2elvA17 SER 6 HB3 -0.00 -0.05 -0.05 -0.04 3.93 3.78 2elvA17 GLY 7 H -0.00 0.02 0.02 -0.55 8.43 7.92 2elvA17 GLY 7 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 2elvA17 GLY 7 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 2elvA17 LEU 8 H 0.00 0.07 -0.09 -0.55 8.37 7.81 2elvA17 LEU 8 HA 0.07 0.07 0.72 -0.75 4.35 4.45 2elvA17 LEU 8 HB2 0.00 -0.01 -0.00 -0.04 1.64 1.58 2elvA17 LEU 8 HB3 0.04 0.16 -0.06 -0.04 1.64 1.74 2elvA17 LEU 8 HG -0.01 -0.09 -0.12 -0.04 1.64 1.38 2elvA17 LEU 8 HD13 -0.08 0.02 -0.24 -0.04 0.93 0.59 2elvA17 LEU 8 HD23 0.03 -0.01 -0.51 -0.04 0.89 0.36 2elvA17 LEU 9 H 0.06 0.15 0.31 -0.55 8.37 8.35 2elvA17 LEU 9 HA -0.07 0.20 0.73 -0.75 4.35 4.45 2elvA17 LEU 9 HB2 -0.22 0.02 0.16 -0.04 1.64 1.56 2elvA17 LEU 9 HB3 -0.41 -0.08 -0.04 -0.04 1.64 1.07 2elvA17 LEU 9 HG -0.06 0.24 -0.10 -0.04 1.64 1.68 2elvA17 LEU 9 HD13 -0.09 -0.03 0.04 -0.04 0.93 0.81 2elvA17 LEU 9 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 2elvA17 TYR 10 H 0.17 0.11 0.02 -0.55 8.29 8.03 2elvA17 TYR 10 HA 0.07 0.13 0.61 -0.75 4.56 4.61 2elvA17 TYR 10 HB2 0.15 -0.08 -0.14 -0.04 3.06 2.95 2elvA17 TYR 10 HB3 0.09 0.02 -0.09 -0.04 2.98 2.97 2elvA17 TYR 10 HD2 0.05 0.07 -0.36 -0.04 7.15 6.87 2elvA17 TYR 10 HE2 0.02 0.12 0.05 -0.04 6.85 7.00 2elvA17 ASP 11 H 0.17 0.21 0.16 -0.55 8.40 8.38 2elvA17 ASP 11 HA 0.14 0.17 1.01 -0.75 4.63 5.19 2elvA17 ASP 11 HB2 0.06 0.07 -0.08 -0.04 2.71 2.71 2elvA17 ASP 11 HB3 0.08 -0.02 0.01 -0.04 2.70 2.72 2elvA17 CYS 12 H 0.13 0.76 0.06 -0.55 8.50 8.90 2elvA17 CYS 12 HA 0.08 0.13 0.64 -0.75 4.58 4.68 2elvA17 CYS 12 HB2 0.40 0.09 -0.04 -0.04 2.97 3.38 2elvA17 CYS 12 HB3 0.17 -0.31 0.14 -0.04 2.97 2.93 2elvA17 HIS 13 H -0.35 0.21 0.13 -0.55 8.41 7.85 2elvA17 HIS 13 HA 0.05 0.22 0.69 -0.75 4.63 4.84 2elvA17 HIS 13 HB2 0.03 0.05 0.20 -0.04 3.26 3.50 2elvA17 HIS 13 HB3 0.05 0.05 0.05 -0.04 3.20 3.31 2elvA17 HIS 13 HD2 0.05 0.04 0.05 -0.04 6.97 7.07 2elvA17 HIS 13 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2elvA17 ILE 14 H 0.02 -0.11 -0.59 -0.55 8.25 7.02 2elvA17 ILE 14 HA -0.01 0.30 0.91 -0.75 4.18 4.63 2elvA17 ILE 14 HB -0.37 -0.14 0.06 -0.04 1.89 1.40 2elvA17 ILE 14 HG12 -0.25 -0.21 -0.43 -0.04 1.49 0.56 2elvA17 ILE 14 HG13 -0.20 0.04 -0.05 -0.04 1.21 0.95 2elvA17 ILE 14 HG23 -0.85 0.04 -0.09 -0.04 0.93 -0.02 2elvA17 ILE 14 HD13 0.06 0.05 -0.01 -0.04 0.88 0.95 2elvA17 CYS 15 H 0.08 -0.03 0.07 -0.55 8.50 8.08 2elvA17 CYS 15 HA 0.04 0.30 0.83 -0.75 4.58 5.01 2elvA17 CYS 15 HB2 0.11 0.07 0.12 -0.04 2.97 3.23 2elvA17 CYS 15 HB3 0.19 0.07 -0.00 -0.04 2.97 3.19 2elvA17 GLU 16 H 0.06 -0.06 -0.18 -0.55 8.60 7.87 2elvA17 GLU 16 HA 0.05 0.20 0.35 -0.75 4.29 4.13 2elvA17 GLU 16 HB2 0.02 0.17 -0.36 -0.04 2.09 1.88 2elvA17 GLU 16 HB3 0.01 -0.00 0.25 -0.04 1.99 2.21 2elvA17 GLU 16 HG2 0.03 0.02 0.01 -0.04 2.34 2.37 2elvA17 GLU 16 HG3 0.03 -0.02 -0.17 -0.04 2.34 2.15 2elvA17 ARG 17 H 0.06 -0.19 -0.15 -0.55 8.46 7.62 2elvA17 ARG 17 HA -0.11 0.25 0.59 -0.75 4.34 4.32 2elvA17 ARG 17 HB2 -0.03 -0.15 0.03 -0.04 1.90 1.70 2elvA17 ARG 17 HB3 -0.49 0.03 0.06 -0.04 1.80 1.35 2elvA17 ARG 17 HG2 -0.16 0.07 0.02 -0.04 1.67 1.56 2elvA17 ARG 17 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 2elvA17 ARG 17 HD2 -0.20 -0.05 -0.03 -0.04 3.22 2.91 2elvA17 ARG 17 HD3 -0.41 0.01 0.00 -0.04 3.22 2.79 2elvA17 LYS 18 H -0.44 0.24 0.18 -0.55 8.42 7.85 2elvA17 LYS 18 HA -0.02 0.15 0.85 -0.75 4.32 4.55 2elvA17 LYS 18 HB2 -0.12 -0.04 -0.06 -0.04 1.87 1.62 2elvA17 LYS 18 HB3 -0.06 0.01 -0.08 -0.04 1.79 1.62 2elvA17 LYS 18 HG2 -0.01 0.15 -0.12 -0.04 1.46 1.45 2elvA17 LYS 18 HG3 -0.02 -0.00 -0.15 -0.04 1.46 1.24 2elvA17 LYS 18 HD2 0.02 -0.04 -0.30 -0.04 1.69 1.34 2elvA17 LYS 18 HD3 0.06 0.03 -0.55 -0.04 1.68 1.18 2elvA17 LYS 18 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.76 2elvA17 LYS 18 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.79 2elvA17 PHE 19 H 0.20 0.88 0.24 -0.55 8.34 9.11 2elvA17 PHE 19 HA 0.01 0.20 0.81 -0.75 4.62 4.89 2elvA17 PHE 19 HB2 0.05 0.05 -0.13 -0.04 3.15 3.08 2elvA17 PHE 19 HB3 -0.01 -0.22 0.03 -0.04 3.06 2.82 2elvA17 PHE 19 HD2 -0.02 -0.04 -0.25 -0.04 7.28 6.94 2elvA17 PHE 19 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.07 2elvA17 PHE 19 HZ -1.08 -0.02 -0.04 -0.04 7.32 6.14 2elvA17 LYS 20 H 0.22 0.07 0.17 -0.55 8.42 8.33 2elvA17 LYS 20 HA 0.16 0.23 0.87 -0.75 4.32 4.82 2elvA17 LYS 20 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 2elvA17 LYS 20 HB3 0.09 -0.08 0.13 -0.04 1.79 1.89 2elvA17 LYS 20 HG2 0.06 -0.03 0.00 -0.04 1.46 1.45 2elvA17 LYS 20 HG3 0.10 0.03 0.07 -0.04 1.46 1.61 2elvA17 LYS 20 HD2 0.05 0.40 -0.02 -0.04 1.69 2.08 2elvA17 LYS 20 HD3 0.04 -0.07 -0.07 -0.04 1.68 1.54 2elvA17 LYS 20 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2elvA17 LYS 20 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 2elvA17 ASN 21 H 0.10 -0.02 0.16 -0.55 8.53 8.23 2elvA17 ASN 21 HA 0.18 0.34 0.94 -0.75 4.76 5.46 2elvA17 ASN 21 HB2 -0.09 -0.21 0.09 -0.04 2.88 2.62 2elvA17 ASN 21 HB3 -0.06 0.02 0.18 -0.04 2.79 2.89 2elvA17 ASN 21 HD21 0.00 -0.09 0.07 -0.04 7.03 6.98 2elvA17 ASN 21 HD22 0.03 0.12 0.02 -0.04 7.74 7.86 2elvA17 GLU 22 H -0.57 0.25 0.17 -0.55 8.60 7.90 2elvA17 GLU 22 HA -1.79 0.15 0.41 -0.75 4.29 2.31 2elvA17 GLU 22 HB2 -0.40 0.08 0.14 -0.04 2.09 1.87 2elvA17 GLU 22 HB3 -0.27 -0.00 0.08 -0.04 1.99 1.76 2elvA17 GLU 22 HG2 -0.16 -0.02 -0.05 -0.04 2.34 2.07 2elvA17 GLU 22 HG3 -0.06 0.04 0.05 -0.04 2.34 2.33 2elvA17 LEU 23 H -0.27 0.10 -0.07 -0.55 8.37 7.58 2elvA17 LEU 23 HA -0.18 0.12 0.47 -0.75 4.35 4.00 2elvA17 LEU 23 HB2 -0.11 0.09 0.10 -0.04 1.64 1.68 2elvA17 LEU 23 HB3 -0.12 -0.06 0.12 -0.04 1.64 1.54 2elvA17 LEU 23 HG -0.12 -0.01 -0.35 -0.04 1.64 1.12 2elvA17 LEU 23 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 2elvA17 LEU 23 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 2elvA17 ASP 24 H -0.19 0.04 -0.19 -0.55 8.40 7.51 2elvA17 ASP 24 HA -0.18 0.10 0.29 -0.75 4.63 4.09 2elvA17 ASP 24 HB2 -0.04 -0.10 0.12 -0.04 2.71 2.65 2elvA17 ASP 24 HB3 0.15 0.08 -0.01 -0.04 2.70 2.88 2elvA17 ARG 25 H -0.47 0.17 -0.74 -0.55 8.46 6.86 2elvA17 ARG 25 HA -2.23 0.11 0.50 -0.75 4.34 1.97 2elvA17 ARG 25 HB2 -0.00 -0.02 -0.13 -0.04 1.90 1.70 2elvA17 ARG 25 HB3 -0.18 0.11 -0.03 -0.04 1.80 1.66 2elvA17 ARG 25 HG2 0.31 -0.05 -0.24 -0.04 1.67 1.65 2elvA17 ARG 25 HG3 0.34 -0.03 -0.55 -0.04 1.67 1.40 2elvA17 ARG 25 HD2 -0.03 -0.02 -0.43 -0.04 3.22 2.71 2elvA17 ARG 25 HD3 0.10 -0.01 -0.24 -0.04 3.22 3.03 2elvA17 ASP 26 H -0.30 0.48 0.05 -0.55 8.40 8.08 2elvA17 ASP 26 HA -0.11 0.05 0.46 -0.75 4.63 4.27 2elvA17 ASP 26 HB2 -0.16 -0.04 0.28 -0.04 2.71 2.75 2elvA17 ASP 26 HB3 -0.10 0.00 0.01 -0.04 2.70 2.57 2elvA17 ARG 27 H -0.17 0.51 0.12 -0.55 8.46 8.37 2elvA17 ARG 27 HA -0.10 0.03 0.31 -0.75 4.34 3.83 2elvA17 ARG 27 HB2 -0.08 0.01 0.03 -0.04 1.90 1.82 2elvA17 ARG 27 HB3 -0.10 -0.06 0.06 -0.04 1.80 1.67 2elvA17 ARG 27 HG2 -0.17 0.09 -0.14 -0.04 1.67 1.41 2elvA17 ARG 27 HG3 -0.11 0.10 -0.30 -0.04 1.67 1.31 2elvA17 ARG 27 HD2 -0.06 -0.03 -0.08 -0.04 3.22 3.01 2elvA17 ARG 27 HD3 -0.06 -0.05 -0.09 -0.04 3.22 2.98 2elvA17 HIS 28 H -0.19 0.15 -0.93 -0.55 8.41 6.89 2elvA17 HIS 28 HA -0.12 0.04 0.40 -0.75 4.63 4.20 2elvA17 HIS 28 HB2 -0.15 0.04 0.09 -0.04 3.26 3.21 2elvA17 HIS 28 HB3 -0.50 0.17 0.10 -0.04 3.20 2.92 2elvA17 HIS 28 HD2 0.19 0.02 -0.07 -0.04 6.97 7.07 2elvA17 HIS 28 HE1 0.03 0.03 -0.05 -0.04 7.75 7.72 2elvA17 MET 29 H -0.14 0.51 -0.05 -0.55 8.47 8.24 2elvA17 MET 29 HA -0.18 -0.06 0.34 -0.75 4.52 3.86 2elvA17 MET 29 HB2 -0.08 0.14 0.09 -0.04 2.15 2.25 2elvA17 MET 29 HB3 -0.04 -0.07 0.07 -0.04 2.03 1.95 2elvA17 MET 29 HG2 -0.07 0.34 0.29 -0.04 2.63 3.15 2elvA17 MET 29 HG3 -0.05 -0.06 0.07 -0.04 2.56 2.47 2elvA17 MET 29 HE3 -0.40 0.01 -0.00 -0.04 2.10 1.67 2elvA17 LEU 30 H -0.17 0.29 -0.84 -0.55 8.37 7.11 2elvA17 LEU 30 HA -0.09 -0.04 0.34 -0.75 4.35 3.80 2elvA17 LEU 30 HB2 -0.10 0.10 0.09 -0.04 1.64 1.68 2elvA17 LEU 30 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.49 2elvA17 LEU 30 HG -0.10 0.03 0.04 -0.04 1.64 1.57 2elvA17 LEU 30 HD13 -0.06 -0.07 0.08 -0.04 0.93 0.83 2elvA17 LEU 30 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 2elvA17 VAL 31 H -0.29 0.56 -0.06 -0.55 8.24 7.90 2elvA17 VAL 31 HA -0.13 -0.02 0.32 -0.75 4.13 3.55 2elvA17 VAL 31 HB -0.18 -0.05 0.06 -0.04 2.12 1.91 2elvA17 VAL 31 HG13 -0.09 -0.04 0.11 -0.04 0.97 0.91 2elvA17 VAL 31 HG23 -0.96 -0.06 -0.09 -0.04 0.95 -0.20 2elvA17 HIS 32 H -0.43 0.22 -0.50 -0.55 8.41 7.16 2elvA17 HIS 32 HA -0.02 0.04 0.61 -0.75 4.63 4.50 2elvA17 HIS 32 HB2 -0.10 0.03 0.18 -0.04 3.26 3.33 2elvA17 HIS 32 HB3 -0.03 -0.00 0.05 -0.04 3.20 3.17 2elvA17 HIS 32 HD2 -0.21 -0.03 0.03 -0.04 6.97 6.71 2elvA17 HIS 32 HE1 0.11 0.00 -0.08 -0.04 7.75 7.74 2elvA17 GLY 33 H -0.00 0.31 0.11 -0.55 8.43 8.30 2elvA17 GLY 33 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 2elvA17 GLY 33 HA3 -0.04 0.11 0.30 -0.51 4.01 3.87 2elvA17 ASP 34 H -0.09 0.12 0.06 -0.55 8.40 7.94 2elvA17 ASP 34 HA -0.34 0.17 0.84 -0.75 4.63 4.54 2elvA17 ASP 34 HB2 -0.22 0.08 0.05 -0.04 2.71 2.58 2elvA17 ASP 34 HB3 -0.21 -0.01 0.01 -0.04 2.70 2.46 2elvA17 LYS 35 H -0.22 0.27 0.02 -0.55 8.42 7.94 2elvA17 LYS 35 HA -0.03 0.13 0.67 -0.75 4.32 4.33 2elvA17 LYS 35 HB2 0.08 -0.03 0.01 -0.04 1.87 1.90 2elvA17 LYS 35 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 2elvA17 LYS 35 HG2 0.08 0.10 0.12 -0.04 1.46 1.72 2elvA17 LYS 35 HG3 0.36 -0.04 -0.02 -0.04 1.46 1.72 2elvA17 LYS 35 HD2 0.28 -0.04 0.01 -0.04 1.69 1.91 2elvA17 LYS 35 HD3 0.14 -0.04 -0.01 -0.04 1.68 1.73 2elvA17 LYS 35 HE2 0.10 -0.05 0.03 -0.04 2.99 3.03 2elvA17 LYS 35 HE3 0.07 0.05 0.03 -0.04 2.99 3.11 2elvA17 TRP 36 H -0.38 0.05 0.00 -0.55 7.97 7.10 2elvA17 TRP 36 HA 0.01 0.26 0.67 -0.75 4.62 4.80 2elvA17 TRP 36 HB2 0.01 0.02 0.06 -0.04 3.23 3.27 2elvA17 TRP 36 HB3 0.01 0.02 -0.02 -0.04 3.23 3.20 2elvA17 TRP 36 HD1 0.01 0.01 0.04 -0.04 7.22 7.24 2elvA17 TRP 36 HE1 0.01 0.05 0.04 -0.04 10.20 10.26 2elvA17 TRP 36 HE3 0.00 0.00 0.02 -0.04 7.59 7.58 2elvA17 TRP 36 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 2elvA17 TRP 36 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.09 2elvA17 TRP 36 HH2 0.00 0.00 0.01 -0.04 7.19 7.17