============================================================================= 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 -6.127 -2.607 -4.494 -99.200 -91.000 HIS 13 0.900 5.944 -0.955 -7.098 -99.200 -91.000 PHE 19 1.000 -0.462 -3.791 2.056 -99.200 -91.000 HIS 28 0.900 3.779 -1.530 2.086 -99.200 -91.000 HIS 32 0.900 8.112 -0.234 0.163 -99.200 -91.000 TRP 36 1.040 8.412 13.143 4.893 -99.200 -91.000 TRP6 36 1.020 8.198 15.285 5.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elvA3 GLY 1 HA2 -0.02 -0.09 0.16 -0.51 4.01 3.55 2elvA3 GLY 1 HA3 -0.02 -0.01 0.18 -0.51 4.01 3.65 2elvA3 SER 2 H -0.02 0.09 0.07 -0.55 8.46 8.06 2elvA3 SER 2 HA -0.03 0.11 0.40 -0.75 4.49 4.22 2elvA3 SER 2 HB2 -0.02 0.03 0.13 -0.04 3.95 4.05 2elvA3 SER 2 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.89 2elvA3 SER 3 H -0.01 0.02 -0.03 -0.55 8.46 7.88 2elvA3 SER 3 HA -0.01 -0.02 0.31 -0.75 4.49 4.01 2elvA3 SER 3 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 2elvA3 SER 3 HB3 -0.01 0.01 0.09 -0.04 3.93 3.99 2elvA3 GLY 4 H -0.01 0.11 0.09 -0.55 8.43 8.08 2elvA3 GLY 4 HA2 -0.01 0.15 0.93 -0.51 4.01 4.58 2elvA3 GLY 4 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 2elvA3 SER 5 H -0.00 0.18 -0.08 -0.55 8.46 8.01 2elvA3 SER 5 HA -0.00 0.19 0.64 -0.75 4.49 4.57 2elvA3 SER 5 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 2elvA3 SER 5 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2elvA3 SER 6 H 0.00 0.02 0.06 -0.55 8.46 8.00 2elvA3 SER 6 HA 0.01 0.07 0.39 -0.75 4.49 4.20 2elvA3 SER 6 HB2 0.01 -0.03 0.11 -0.04 3.95 4.01 2elvA3 SER 6 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 2elvA3 GLY 7 H 0.01 -0.09 -0.37 -0.55 8.43 7.43 2elvA3 GLY 7 HA2 0.00 0.01 0.21 -0.51 4.01 3.73 2elvA3 GLY 7 HA3 0.00 0.24 0.63 -0.51 4.01 4.37 2elvA3 LEU 8 H 0.01 0.16 0.06 -0.55 8.37 8.05 2elvA3 LEU 8 HA 0.06 0.14 0.90 -0.75 4.35 4.70 2elvA3 LEU 8 HB2 0.01 -0.03 0.11 -0.04 1.64 1.69 2elvA3 LEU 8 HB3 0.05 0.14 0.01 -0.04 1.64 1.80 2elvA3 LEU 8 HG -0.00 -0.13 -0.19 -0.04 1.64 1.28 2elvA3 LEU 8 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 2elvA3 LEU 8 HD23 -0.01 0.00 -0.57 -0.04 0.89 0.27 2elvA3 LEU 9 H 0.06 0.19 0.27 -0.55 8.37 8.35 2elvA3 LEU 9 HA -0.07 0.16 0.69 -0.75 4.35 4.38 2elvA3 LEU 9 HB2 -0.11 0.05 0.14 -0.04 1.64 1.69 2elvA3 LEU 9 HB3 -0.36 -0.05 -0.02 -0.04 1.64 1.16 2elvA3 LEU 9 HG -0.04 0.03 -0.14 -0.04 1.64 1.46 2elvA3 LEU 9 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2elvA3 LEU 9 HD23 -0.09 -0.01 -0.00 -0.04 0.89 0.75 2elvA3 TYR 10 H 0.19 0.11 -0.02 -0.55 8.29 8.01 2elvA3 TYR 10 HA 0.07 0.19 0.72 -0.75 4.56 4.78 2elvA3 TYR 10 HB2 0.12 -0.09 -0.20 -0.04 3.06 2.85 2elvA3 TYR 10 HB3 0.07 0.03 -0.09 -0.04 2.98 2.95 2elvA3 TYR 10 HD2 0.04 0.06 -0.31 -0.04 7.15 6.91 2elvA3 TYR 10 HE2 0.02 0.02 -0.02 -0.04 6.85 6.84 2elvA3 ASP 11 H 0.21 0.23 0.16 -0.55 8.40 8.46 2elvA3 ASP 11 HA 0.20 0.11 0.92 -0.75 4.63 5.10 2elvA3 ASP 11 HB2 0.09 0.13 0.06 -0.04 2.71 2.95 2elvA3 ASP 11 HB3 0.08 0.06 -0.16 -0.04 2.70 2.64 2elvA3 CYS 12 H 0.17 0.80 0.21 -0.55 8.50 9.13 2elvA3 CYS 12 HA 0.09 0.18 0.75 -0.75 4.58 4.85 2elvA3 CYS 12 HB2 0.43 0.10 -0.03 -0.04 2.97 3.43 2elvA3 CYS 12 HB3 0.22 -0.23 0.13 -0.04 2.97 3.05 2elvA3 HIS 13 H -0.40 0.19 0.11 -0.55 8.41 7.77 2elvA3 HIS 13 HA 0.03 0.26 0.87 -0.75 4.63 5.03 2elvA3 HIS 13 HB2 0.01 0.05 0.20 -0.04 3.26 3.47 2elvA3 HIS 13 HB3 0.03 0.05 -0.02 -0.04 3.20 3.22 2elvA3 HIS 13 HD2 0.05 0.05 0.02 -0.04 6.97 7.04 2elvA3 HIS 13 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2elvA3 ILE 14 H -0.07 -0.16 -0.19 -0.55 8.25 7.28 2elvA3 ILE 14 HA -0.10 0.30 0.88 -0.75 4.18 4.50 2elvA3 ILE 14 HB -1.15 -0.13 0.06 -0.04 1.89 0.63 2elvA3 ILE 14 HG12 -0.41 0.07 -0.05 -0.04 1.49 1.06 2elvA3 ILE 14 HG13 -0.12 0.25 -0.20 -0.04 1.21 1.09 2elvA3 ILE 14 HG23 -0.49 0.03 -0.09 -0.04 0.93 0.34 2elvA3 ILE 14 HD13 -0.59 -0.08 -0.11 -0.04 0.88 0.04 2elvA3 CYS 15 H 0.01 -0.05 0.09 -0.55 8.50 8.00 2elvA3 CYS 15 HA 0.05 0.31 0.81 -0.75 4.58 4.99 2elvA3 CYS 15 HB2 0.13 0.08 0.08 -0.04 2.97 3.23 2elvA3 CYS 15 HB3 0.30 0.06 -0.03 -0.04 2.97 3.25 2elvA3 GLU 16 H 0.05 -0.16 -0.21 -0.55 8.60 7.73 2elvA3 GLU 16 HA 0.05 0.16 0.28 -0.75 4.29 4.02 2elvA3 GLU 16 HB2 0.02 0.19 -0.38 -0.04 2.09 1.88 2elvA3 GLU 16 HB3 0.02 0.00 0.25 -0.04 1.99 2.22 2elvA3 GLU 16 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 2elvA3 GLU 16 HG3 0.03 -0.05 -0.13 -0.04 2.34 2.15 2elvA3 ARG 17 H 0.09 -0.19 -0.07 -0.55 8.46 7.74 2elvA3 ARG 17 HA -0.08 0.30 0.76 -0.75 4.34 4.57 2elvA3 ARG 17 HB2 0.02 -0.16 -0.02 -0.04 1.90 1.70 2elvA3 ARG 17 HB3 -0.37 0.03 -0.00 -0.04 1.80 1.42 2elvA3 ARG 17 HG2 -0.15 0.09 -0.01 -0.04 1.67 1.56 2elvA3 ARG 17 HG3 -0.02 0.04 -0.20 -0.04 1.67 1.45 2elvA3 ARG 17 HD2 -0.15 -0.05 -0.06 -0.04 3.22 2.92 2elvA3 ARG 17 HD3 -0.42 0.00 -0.04 -0.04 3.22 2.72 2elvA3 LYS 18 H -0.33 0.28 0.16 -0.55 8.42 7.98 2elvA3 LYS 18 HA 0.11 0.08 0.85 -0.75 4.32 4.60 2elvA3 LYS 18 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.73 2elvA3 LYS 18 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 2elvA3 LYS 18 HG2 0.06 -0.01 0.14 -0.04 1.46 1.61 2elvA3 LYS 18 HG3 0.01 0.00 -0.28 -0.04 1.46 1.14 2elvA3 LYS 18 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2elvA3 LYS 18 HD3 0.03 0.10 -0.12 -0.04 1.68 1.65 2elvA3 LYS 18 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2elvA3 LYS 18 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.86 2elvA3 PHE 19 H 0.32 0.63 0.14 -0.55 8.34 8.87 2elvA3 PHE 19 HA 0.01 0.26 0.87 -0.75 4.62 5.00 2elvA3 PHE 19 HB2 0.06 0.02 -0.12 -0.04 3.15 3.07 2elvA3 PHE 19 HB3 0.01 -0.22 0.07 -0.04 3.06 2.88 2elvA3 PHE 19 HD2 -0.01 -0.06 -0.28 -0.04 7.28 6.89 2elvA3 PHE 19 HE2 -0.16 -0.02 -0.14 -0.04 7.38 7.02 2elvA3 PHE 19 HZ -0.94 0.00 -0.06 -0.04 7.32 6.27 2elvA3 LYS 20 H 0.24 0.04 0.18 -0.55 8.42 8.32 2elvA3 LYS 20 HA 0.14 0.21 1.04 -0.75 4.32 4.96 2elvA3 LYS 20 HB2 0.09 -0.09 0.14 -0.04 1.87 1.97 2elvA3 LYS 20 HB3 0.08 0.09 0.07 -0.04 1.79 1.99 2elvA3 LYS 20 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 2elvA3 LYS 20 HG3 0.05 0.12 -0.23 -0.04 1.46 1.36 2elvA3 LYS 20 HD2 0.07 -0.18 -0.02 -0.04 1.69 1.51 2elvA3 LYS 20 HD3 0.07 -0.03 0.06 -0.04 1.68 1.73 2elvA3 LYS 20 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 2elvA3 LYS 20 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.98 2elvA3 ASN 21 H 0.14 -0.02 0.20 -0.55 8.53 8.30 2elvA3 ASN 21 HA 0.18 0.33 0.93 -0.75 4.76 5.44 2elvA3 ASN 21 HB2 -0.01 -0.24 0.09 -0.04 2.88 2.67 2elvA3 ASN 21 HB3 0.02 0.07 0.17 -0.04 2.79 3.00 2elvA3 ASN 21 HD21 0.07 -0.14 0.15 -0.04 7.03 7.08 2elvA3 ASN 21 HD22 0.06 0.15 0.04 -0.04 7.74 7.94 2elvA3 GLU 22 H -0.17 0.26 0.17 -0.55 8.60 8.32 2elvA3 GLU 22 HA -1.64 0.13 0.38 -0.75 4.29 2.41 2elvA3 GLU 22 HB2 -0.40 0.08 0.14 -0.04 2.09 1.87 2elvA3 GLU 22 HB3 -0.24 0.01 0.07 -0.04 1.99 1.78 2elvA3 GLU 22 HG2 -0.35 -0.04 0.03 -0.04 2.34 1.94 2elvA3 GLU 22 HG3 -0.43 0.05 0.04 -0.04 2.34 1.97 2elvA3 LEU 23 H -0.18 0.08 -0.16 -0.55 8.37 7.56 2elvA3 LEU 23 HA -0.15 0.14 0.48 -0.75 4.35 4.06 2elvA3 LEU 23 HB2 -0.08 0.09 0.08 -0.04 1.64 1.69 2elvA3 LEU 23 HB3 -0.07 -0.07 0.12 -0.04 1.64 1.58 2elvA3 LEU 23 HG -0.08 0.01 -0.40 -0.04 1.64 1.13 2elvA3 LEU 23 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.85 2elvA3 LEU 23 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 2elvA3 ASP 24 H -0.10 0.04 -0.11 -0.55 8.40 7.69 2elvA3 ASP 24 HA -0.06 0.11 0.30 -0.75 4.63 4.23 2elvA3 ASP 24 HB2 0.05 -0.07 0.16 -0.04 2.71 2.81 2elvA3 ASP 24 HB3 0.16 -0.01 0.03 -0.04 2.70 2.84 2elvA3 ARG 25 H -0.41 0.19 -0.69 -0.55 8.46 7.00 2elvA3 ARG 25 HA -2.15 0.11 0.50 -0.75 4.34 2.05 2elvA3 ARG 25 HB2 -0.27 -0.03 -0.11 -0.04 1.90 1.45 2elvA3 ARG 25 HB3 -0.33 0.10 -0.03 -0.04 1.80 1.50 2elvA3 ARG 25 HG2 -0.21 -0.04 -0.20 -0.04 1.67 1.19 2elvA3 ARG 25 HG3 0.20 -0.04 -0.39 -0.04 1.67 1.40 2elvA3 ARG 25 HD2 -0.10 -0.04 -0.38 -0.04 3.22 2.66 2elvA3 ARG 25 HD3 0.09 0.01 -0.24 -0.04 3.22 3.04 2elvA3 ASP 26 H -0.32 0.52 0.03 -0.55 8.40 8.09 2elvA3 ASP 26 HA -0.14 0.01 0.42 -0.75 4.63 4.16 2elvA3 ASP 26 HB2 -0.17 -0.02 0.35 -0.04 2.71 2.83 2elvA3 ASP 26 HB3 -0.11 -0.01 0.01 -0.04 2.70 2.55 2elvA3 ARG 27 H -0.15 0.58 0.02 -0.55 8.46 8.36 2elvA3 ARG 27 HA -0.08 0.03 0.33 -0.75 4.34 3.86 2elvA3 ARG 27 HB2 -0.06 0.02 0.02 -0.04 1.90 1.84 2elvA3 ARG 27 HB3 -0.08 -0.05 0.05 -0.04 1.80 1.68 2elvA3 ARG 27 HG2 -0.11 0.06 -0.13 -0.04 1.67 1.45 2elvA3 ARG 27 HG3 -0.08 0.09 -0.19 -0.04 1.67 1.46 2elvA3 ARG 27 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2elvA3 ARG 27 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.08 2elvA3 HIS 28 H -0.16 0.16 -0.81 -0.55 8.41 7.05 2elvA3 HIS 28 HA -0.08 0.05 0.44 -0.75 4.63 4.28 2elvA3 HIS 28 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 2elvA3 HIS 28 HB3 -0.55 0.16 0.21 -0.04 3.20 2.97 2elvA3 HIS 28 HD2 0.09 0.00 -0.08 -0.04 6.97 6.94 2elvA3 HIS 28 HE1 0.09 0.03 -0.09 -0.04 7.75 7.73 2elvA3 MET 29 H -0.17 0.63 0.02 -0.55 8.47 8.40 2elvA3 MET 29 HA -0.22 -0.08 0.32 -0.75 4.52 3.78 2elvA3 MET 29 HB2 -0.08 0.22 0.12 -0.04 2.15 2.36 2elvA3 MET 29 HB3 -0.04 -0.08 0.06 -0.04 2.03 1.93 2elvA3 MET 29 HG2 -0.09 0.30 0.10 -0.04 2.63 2.91 2elvA3 MET 29 HG3 -0.04 -0.04 0.03 -0.04 2.56 2.47 2elvA3 MET 29 HE3 -0.23 0.01 0.02 -0.04 2.10 1.87 2elvA3 LEU 30 H -0.15 0.29 -0.92 -0.55 8.37 7.04 2elvA3 LEU 30 HA -0.05 -0.22 0.34 -0.75 4.35 3.67 2elvA3 LEU 30 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 2elvA3 LEU 30 HB3 -0.04 0.15 0.06 -0.04 1.64 1.77 2elvA3 LEU 30 HG -0.08 0.05 0.04 -0.04 1.64 1.60 2elvA3 LEU 30 HD13 -0.06 -0.07 0.09 -0.04 0.93 0.84 2elvA3 LEU 30 HD23 -0.03 -0.05 0.00 -0.04 0.89 0.77 2elvA3 VAL 31 H -0.26 0.55 -0.05 -0.55 8.24 7.93 2elvA3 VAL 31 HA -0.12 0.03 0.25 -0.75 4.13 3.54 2elvA3 VAL 31 HB -0.17 -0.04 0.06 -0.04 2.12 1.93 2elvA3 VAL 31 HG13 -0.08 -0.03 0.12 -0.04 0.97 0.94 2elvA3 VAL 31 HG23 -0.96 0.02 -0.23 -0.04 0.95 -0.26 2elvA3 HIS 32 H -0.35 0.28 -0.84 -0.55 8.41 6.95 2elvA3 HIS 32 HA -0.02 0.10 0.70 -0.75 4.63 4.66 2elvA3 HIS 32 HB2 -0.09 0.05 0.14 -0.04 3.26 3.32 2elvA3 HIS 32 HB3 -0.03 -0.03 0.01 -0.04 3.20 3.10 2elvA3 HIS 32 HD2 -0.31 -0.03 0.00 -0.04 6.97 6.59 2elvA3 HIS 32 HE1 0.09 0.02 -0.13 -0.04 7.75 7.69 2elvA3 GLY 33 H 0.04 0.40 0.12 -0.55 8.43 8.44 2elvA3 GLY 33 HA2 0.05 0.06 0.55 -0.51 4.01 4.17 2elvA3 GLY 33 HA3 0.04 -0.09 0.37 -0.51 4.01 3.82 2elvA3 ASP 34 H 0.04 0.04 0.09 -0.55 8.40 8.03 2elvA3 ASP 34 HA 0.19 0.06 0.65 -0.75 4.63 4.78 2elvA3 ASP 34 HB2 0.09 -0.00 0.19 -0.04 2.71 2.95 2elvA3 ASP 34 HB3 0.33 -0.02 0.03 -0.04 2.70 3.00 2elvA3 LYS 35 H 0.14 0.33 -0.00 -0.55 8.42 8.33 2elvA3 LYS 35 HA 0.03 0.12 0.31 -0.75 4.32 4.02 2elvA3 LYS 35 HB2 0.05 0.23 -0.04 -0.04 1.87 2.07 2elvA3 LYS 35 HB3 0.10 -0.11 0.06 -0.04 1.79 1.79 2elvA3 LYS 35 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2elvA3 LYS 35 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 2elvA3 LYS 35 HD2 0.10 0.02 -0.64 -0.04 1.69 1.12 2elvA3 LYS 35 HD3 0.04 -0.03 -0.12 -0.04 1.68 1.53 2elvA3 LYS 35 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 2elvA3 LYS 35 HE3 0.07 0.01 -0.04 -0.04 2.99 2.98 2elvA3 TRP 36 H 0.38 0.06 -0.09 -0.55 7.97 7.77 2elvA3 TRP 36 HA -0.01 0.08 0.13 -0.75 4.62 4.06 2elvA3 TRP 36 HB2 -0.01 0.02 0.04 -0.04 3.23 3.24 2elvA3 TRP 36 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.24 2elvA3 TRP 36 HD1 -0.01 -0.08 -0.17 -0.04 7.22 6.92 2elvA3 TRP 36 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 2elvA3 TRP 36 HE3 -0.01 0.00 0.00 -0.04 7.59 7.55 2elvA3 TRP 36 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 2elvA3 TRP 36 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.07 2elvA3 TRP 36 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12