============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 4 1.000 5.841 -9.200 6.451 -99.200 -91.000 HIS 6 0.900 -1.720 -15.442 1.883 -99.200 -91.000 PHE 10 1.000 -6.431 -2.437 5.494 -99.200 -91.000 HIS 14 0.900 0.849 -2.764 4.157 -99.200 -91.000 PHE 19 1.000 -7.122 6.228 0.617 -99.200 -91.000 PHE 20 1.000 2.073 10.201 2.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmjA1 ASP 1 HA 0.07 -0.06 0.19 -0.75 4.63 4.06 1nmjA1 ASP 1 HB2 0.08 0.01 0.03 -0.04 2.71 2.79 1nmjA1 ASP 1 HB3 0.11 0.01 -0.01 -0.04 2.70 2.77 1nmjA1 ALA 2 H 0.06 0.13 0.08 -0.55 8.40 8.12 1nmjA1 ALA 2 HA 0.07 0.09 0.50 -0.75 4.34 4.25 1nmjA1 ALA 2 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 1nmjA1 GLU 3 H 0.07 0.10 -0.26 -0.55 8.60 7.96 1nmjA1 GLU 3 HA 0.07 0.05 0.31 -0.75 4.29 3.96 1nmjA1 GLU 3 HB2 0.01 0.11 0.05 -0.04 2.09 2.22 1nmjA1 GLU 3 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1nmjA1 GLU 3 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1nmjA1 GLU 3 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 1nmjA1 PHE 4 H 0.20 0.67 -0.29 -0.55 8.34 8.36 1nmjA1 PHE 4 HA -0.02 0.08 0.01 -0.75 4.62 3.94 1nmjA1 PHE 4 HB2 0.02 0.19 0.05 -0.04 3.15 3.37 1nmjA1 PHE 4 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 1nmjA1 PHE 4 HD2 0.03 0.09 -0.07 -0.04 7.28 7.28 1nmjA1 PHE 4 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 1nmjA1 PHE 4 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.26 1nmjA1 GLY 5 H 0.08 0.30 0.03 -0.55 8.43 8.29 1nmjA1 GLY 5 HA2 -0.22 0.07 0.19 -0.51 4.01 3.54 1nmjA1 GLY 5 HA3 -0.05 -0.01 0.51 -0.51 4.01 3.95 1nmjA1 HIS 6 H -0.06 -0.01 0.17 -0.55 8.41 7.97 1nmjA1 HIS 6 HA 0.02 0.27 0.81 -0.75 4.63 4.98 1nmjA1 HIS 6 HB2 0.01 -0.10 0.15 -0.04 3.26 3.28 1nmjA1 HIS 6 HB3 0.01 0.06 0.03 -0.04 3.20 3.27 1nmjA1 HIS 6 HD2 0.03 0.20 -0.17 -0.04 6.97 6.98 1nmjA1 HIS 6 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1nmjA1 ASP 7 H 0.09 0.03 0.17 -0.55 8.40 8.14 1nmjA1 ASP 7 HA 0.07 0.08 0.52 -0.75 4.63 4.54 1nmjA1 ASP 7 HB2 0.02 0.06 0.14 -0.04 2.71 2.90 1nmjA1 ASP 7 HB3 0.01 -0.09 0.18 -0.04 2.70 2.75 1nmjA1 SER 8 H 0.04 -0.09 -0.28 -0.55 8.46 7.58 1nmjA1 SER 8 HA 0.08 -0.01 0.03 -0.75 4.49 3.84 1nmjA1 SER 8 HB2 0.13 0.09 -0.15 -0.04 3.95 3.97 1nmjA1 SER 8 HB3 0.14 0.02 -0.05 -0.04 3.93 4.00 1nmjA1 GLY 9 H 0.13 0.10 0.13 -0.55 8.43 8.24 1nmjA1 GLY 9 HA2 -0.10 -0.03 0.28 -0.51 4.01 3.65 1nmjA1 GLY 9 HA3 -0.78 0.17 0.41 -0.51 4.01 3.30 1nmjA1 PHE 10 H 0.27 0.15 -0.23 -0.55 8.34 7.98 1nmjA1 PHE 10 HA -0.02 0.28 0.24 -0.75 4.62 4.36 1nmjA1 PHE 10 HB2 -0.01 0.03 0.05 -0.04 3.15 3.18 1nmjA1 PHE 10 HB3 -0.01 0.08 0.12 -0.04 3.06 3.21 1nmjA1 PHE 10 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 1nmjA1 PHE 10 HE2 0.00 0.06 -0.04 -0.04 7.38 7.37 1nmjA1 PHE 10 HZ -0.05 0.02 -0.03 -0.04 7.32 7.23 1nmjA1 GLU 11 H -1.92 0.07 -0.13 -0.55 8.60 6.07 1nmjA1 GLU 11 HA -0.21 0.14 0.58 -0.75 4.29 4.06 1nmjA1 GLU 11 HB2 -0.90 -0.04 0.01 -0.04 2.09 1.11 1nmjA1 GLU 11 HB3 -0.24 -0.01 0.15 -0.04 1.99 1.85 1nmjA1 GLU 11 HG2 -0.08 0.06 0.02 -0.04 2.34 2.30 1nmjA1 GLU 11 HG3 -0.16 -0.01 -0.02 -0.04 2.34 2.11 1nmjA1 VAL 12 H -0.15 0.74 -0.14 -0.55 8.24 8.14 1nmjA1 VAL 12 HA -0.10 0.16 0.33 -0.75 4.13 3.77 1nmjA1 VAL 12 HB -0.05 -0.10 0.03 -0.04 2.12 1.96 1nmjA1 VAL 12 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.90 1nmjA1 VAL 12 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 1nmjA1 ARG 13 H -0.06 0.28 0.46 -0.55 8.46 8.59 1nmjA1 ARG 13 HA 0.12 0.14 0.59 -0.75 4.34 4.43 1nmjA1 ARG 13 HB2 0.02 0.08 0.25 -0.04 1.90 2.21 1nmjA1 ARG 13 HB3 0.06 -0.26 0.27 -0.04 1.80 1.83 1nmjA1 ARG 13 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 1nmjA1 ARG 13 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 1nmjA1 ARG 13 HD2 0.03 0.02 0.06 -0.04 3.22 3.29 1nmjA1 ARG 13 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.12 1nmjA1 HIS 14 H -0.21 0.66 -1.11 -0.55 8.41 7.21 1nmjA1 HIS 14 HA -0.19 -0.01 0.05 -0.75 4.63 3.72 1nmjA1 HIS 14 HB2 0.00 0.05 -0.23 -0.04 3.26 3.05 1nmjA1 HIS 14 HB3 0.06 -0.05 0.13 -0.04 3.20 3.30 1nmjA1 HIS 14 HD2 -0.01 -0.07 -0.14 -0.04 6.97 6.72 1nmjA1 HIS 14 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 1nmjA1 GLN 15 H -0.20 0.41 -0.82 -0.55 8.47 7.31 1nmjA1 GLN 15 HA -0.05 0.05 0.34 -0.75 4.36 3.94 1nmjA1 GLN 15 HB2 -0.27 -0.00 0.07 -0.04 2.15 1.91 1nmjA1 GLN 15 HB3 -0.15 0.12 0.17 -0.04 2.02 2.11 1nmjA1 GLN 15 HG2 -0.43 -0.02 -0.06 -0.04 2.40 1.85 1nmjA1 GLN 15 HG3 -0.23 0.02 0.00 -0.04 2.39 2.14 1nmjA1 GLN 15 HE21 -3.13 0.01 -0.11 -0.04 6.97 3.70 1nmjA1 GLN 15 HE22 -0.77 0.01 -0.05 -0.04 7.69 6.84 1nmjA1 LYS 16 H -0.00 0.69 0.03 -0.55 8.42 8.57 1nmjA1 LYS 16 HA -0.04 0.01 0.24 -0.75 4.32 3.77 1nmjA1 LYS 16 HB2 -0.00 -0.02 0.17 -0.04 1.87 1.98 1nmjA1 LYS 16 HB3 -0.03 0.04 0.16 -0.04 1.79 1.92 1nmjA1 LYS 16 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.26 1nmjA1 LYS 16 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1nmjA1 LYS 16 HD2 0.10 -0.05 0.01 -0.04 1.69 1.71 1nmjA1 LYS 16 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1nmjA1 LYS 16 HE2 0.15 0.00 0.20 -0.04 2.99 3.30 1nmjA1 LYS 16 HE3 0.28 -0.03 0.14 -0.04 2.99 3.35 1nmjA1 LEU 17 H 0.09 0.38 -0.62 -0.55 8.37 7.68 1nmjA1 LEU 17 HA 0.16 0.03 0.78 -0.75 4.35 4.56 1nmjA1 LEU 17 HB2 0.06 0.00 0.01 -0.04 1.64 1.67 1nmjA1 LEU 17 HB3 0.09 0.08 0.15 -0.04 1.64 1.92 1nmjA1 LEU 17 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 1nmjA1 LEU 17 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1nmjA1 LEU 17 HD23 0.04 0.00 -0.16 -0.04 0.89 0.74 1nmjA1 VAL 18 H 0.12 0.25 0.06 -0.55 8.24 8.13 1nmjA1 VAL 18 HA 0.07 0.07 0.44 -0.75 4.13 3.96 1nmjA1 VAL 18 HB 0.07 -0.07 0.19 -0.04 2.12 2.27 1nmjA1 VAL 18 HG13 0.21 0.03 -0.03 -0.04 0.97 1.14 1nmjA1 VAL 18 HG23 0.03 0.01 0.08 -0.04 0.95 1.02 1nmjA1 PHE 19 H 0.36 0.29 -0.58 -0.55 8.34 7.86 1nmjA1 PHE 19 HA 0.04 0.15 0.70 -0.75 4.62 4.76 1nmjA1 PHE 19 HB2 0.09 -0.04 0.04 -0.04 3.15 3.19 1nmjA1 PHE 19 HB3 0.10 0.02 0.03 -0.04 3.06 3.16 1nmjA1 PHE 19 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1nmjA1 PHE 19 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1nmjA1 PHE 19 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 1nmjA1 PHE 20 H 0.38 0.54 0.08 -0.55 8.34 8.79 1nmjA1 PHE 20 HA 0.08 0.00 0.17 -0.75 4.62 4.12 1nmjA1 PHE 20 HB2 0.07 0.03 0.24 -0.04 3.15 3.45 1nmjA1 PHE 20 HB3 0.05 0.03 0.27 -0.04 3.06 3.37 1nmjA1 PHE 20 HD2 0.03 -0.00 -0.02 -0.04 7.28 7.25 1nmjA1 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1nmjA1 PHE 20 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 1nmjA1 ALA 21 H 0.14 0.48 0.09 -0.55 8.40 8.56 1nmjA1 ALA 21 HA -0.16 0.01 0.46 -0.75 4.34 3.90 1nmjA1 ALA 21 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1nmjA1 GLU 22 H -0.00 0.31 -0.57 -0.55 8.60 7.79 1nmjA1 GLU 22 HA -0.05 0.06 0.53 -0.75 4.29 4.08 1nmjA1 GLU 22 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.01 1nmjA1 GLU 22 HB3 -0.04 0.17 0.10 -0.04 1.99 2.18 1nmjA1 GLU 22 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.28 1nmjA1 GLU 22 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.33 1nmjA1 ASP 23 H -0.07 0.40 -0.07 -0.55 8.40 8.11 1nmjA1 ASP 23 HA -0.07 0.04 0.40 -0.75 4.63 4.25 1nmjA1 ASP 23 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.64 1nmjA1 ASP 23 HB3 -0.19 0.05 0.17 -0.04 2.70 2.69 1nmjA1 VAL 24 H -0.39 0.65 -0.00 -0.55 8.24 7.95 1nmjA1 VAL 24 HA -0.17 0.04 0.39 -0.75 4.13 3.63 1nmjA1 VAL 24 HB -0.21 -0.05 0.09 -0.04 2.12 1.91 1nmjA1 VAL 24 HG13 -0.79 0.02 0.03 -0.04 0.97 0.18 1nmjA1 VAL 24 HG23 -0.30 0.02 0.03 -0.04 0.95 0.66 1nmjA1 GLY 25 H -0.14 0.34 -0.46 -0.55 8.43 7.63 1nmjA1 GLY 25 HA2 -0.06 -0.08 0.46 -0.51 4.01 3.82 1nmjA1 GLY 25 HA3 -0.07 0.07 0.40 -0.51 4.01 3.90 1nmjA1 SER 26 H -0.06 0.69 -0.06 -0.55 8.46 8.48 1nmjA1 SER 26 HA -0.04 0.09 0.28 -0.75 4.49 4.06 1nmjA1 SER 26 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.88 1nmjA1 SER 26 HB3 -0.05 0.10 0.08 -0.04 3.93 4.03 1nmjA1 ASN 27 H -0.04 -0.01 -0.24 -0.55 8.53 7.70 1nmjA1 ASN 27 HA -0.03 -0.02 0.10 -0.75 4.76 4.06 1nmjA1 ASN 27 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.88 1nmjA1 ASN 27 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1nmjA1 ASN 27 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.83 1nmjA1 ASN 27 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1nmjA1 LYS 28 H -0.02 0.20 -0.09 -0.55 8.42 7.95 1nmjA1 LYS 28 HA -0.02 0.21 0.57 -0.75 4.32 4.32 1nmjA1 LYS 28 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1nmjA1 LYS 28 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 1nmjA1 LYS 28 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1nmjA1 LYS 28 HG3 -0.03 0.18 -0.12 -0.04 1.46 1.45 1nmjA1 LYS 28 HD2 -0.03 -0.10 -0.03 -0.04 1.69 1.49 1nmjA1 LYS 28 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.60 1nmjA1 LYS 28 HE2 -0.03 -0.06 -0.98 -0.04 2.99 1.88 1nmjA1 LYS 28 HE3 -0.02 -0.11 -0.03 -0.04 2.99 2.78