============================================================================= 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. PHE 1 1.000 -0.424 -11.217 6.665 -99.200 -91.000 HIS 5 0.900 3.939 -10.730 -5.896 -99.200 -91.000 HIS 10 0.900 4.077 0.486 -7.787 -99.200 -91.000 TYR 16 0.840 13.170 -2.591 -19.318 -99.200 -91.000 PHE 24 1.000 15.389 -4.193 -14.961 -99.200 -91.000 PHE 25 1.000 21.462 -8.218 -11.635 -99.200 -91.000 TYR 26 0.840 13.995 -6.555 -8.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyB1 PHE 1 HA 0.01 -0.05 0.15 -0.75 4.62 3.98 1aiyB1 PHE 1 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1aiyB1 PHE 1 HB3 -0.00 -0.02 0.20 -0.04 3.06 3.20 1aiyB1 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1aiyB1 PHE 1 HE2 0.01 0.00 0.00 -0.04 7.38 7.35 1aiyB1 PHE 1 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1aiyB1 VAL 2 H -0.01 0.27 0.09 -0.55 8.24 8.03 1aiyB1 VAL 2 HA 0.06 -0.05 0.54 -0.75 4.13 3.92 1aiyB1 VAL 2 HB 0.07 0.23 -0.06 -0.04 2.12 2.32 1aiyB1 VAL 2 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 1aiyB1 VAL 2 HG23 0.08 -0.06 -0.06 -0.04 0.95 0.87 1aiyB1 ASN 3 H 0.06 -0.08 0.20 -0.55 8.53 8.16 1aiyB1 ASN 3 HA 0.03 0.17 0.54 -0.75 4.76 4.75 1aiyB1 ASN 3 HB2 -0.02 0.21 -0.08 -0.04 2.88 2.96 1aiyB1 ASN 3 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.65 1aiyB1 ASN 3 HD21 -0.02 0.05 0.02 -0.04 7.03 7.05 1aiyB1 ASN 3 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1aiyB1 GLN 4 H 0.04 0.13 0.20 -0.55 8.47 8.31 1aiyB1 GLN 4 HA 0.04 0.17 0.51 -0.75 4.36 4.33 1aiyB1 GLN 4 HB2 0.06 0.09 0.09 -0.04 2.15 2.34 1aiyB1 GLN 4 HB3 0.04 0.05 0.13 -0.04 2.02 2.21 1aiyB1 GLN 4 HG2 0.09 -0.28 0.17 -0.04 2.40 2.34 1aiyB1 GLN 4 HG3 0.10 0.07 -0.21 -0.04 2.39 2.31 1aiyB1 GLN 4 HE21 0.09 -0.02 0.02 -0.04 6.97 7.01 1aiyB1 GLN 4 HE22 0.07 0.06 0.00 -0.04 7.69 7.79 1aiyB1 HIS 5 H 0.15 -0.04 -0.06 -0.55 8.41 7.92 1aiyB1 HIS 5 HA 0.02 0.16 0.48 -0.75 4.63 4.53 1aiyB1 HIS 5 HB2 0.03 0.02 0.12 -0.04 3.26 3.40 1aiyB1 HIS 5 HB3 0.03 -0.02 0.06 -0.04 3.20 3.23 1aiyB1 HIS 5 HD2 0.01 0.01 -0.16 -0.04 6.97 6.78 1aiyB1 HIS 5 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1aiyB1 LEU 6 H 0.14 0.03 -0.22 -0.55 8.37 7.77 1aiyB1 LEU 6 HA 0.05 0.11 0.39 -0.75 4.35 4.14 1aiyB1 LEU 6 HB2 0.10 0.08 -0.04 -0.04 1.64 1.74 1aiyB1 LEU 6 HB3 0.13 0.06 0.02 -0.04 1.64 1.81 1aiyB1 LEU 6 HG 0.11 -0.16 -0.07 -0.04 1.64 1.47 1aiyB1 LEU 6 HD13 0.07 0.04 -0.06 -0.04 0.93 0.94 1aiyB1 LEU 6 HD23 0.15 0.00 -0.11 -0.04 0.89 0.89 1aiyB1 CYS 7 H 0.05 0.20 -0.56 -0.55 8.50 7.64 1aiyB1 CYS 7 HA 0.09 0.07 0.45 -0.75 4.58 4.44 1aiyB1 CYS 7 HB2 0.03 0.11 0.13 -0.04 2.97 3.19 1aiyB1 CYS 7 HB3 0.03 0.02 0.18 -0.04 2.97 3.16 1aiyB1 GLY 8 H -0.05 0.37 -0.32 -0.55 8.43 7.88 1aiyB1 GLY 8 HA2 -0.17 0.05 0.53 -0.51 4.01 3.91 1aiyB1 GLY 8 HA3 -0.21 0.09 0.35 -0.51 4.01 3.73 1aiyB1 SER 9 H -0.12 0.33 -0.33 -0.55 8.46 7.79 1aiyB1 SER 9 HA -0.15 0.08 0.62 -0.75 4.49 4.29 1aiyB1 SER 9 HB2 -0.14 0.07 0.12 -0.04 3.95 3.96 1aiyB1 SER 9 HB3 -0.17 0.02 0.11 -0.04 3.93 3.85 1aiyB1 HIS 10 H 0.00 0.24 -0.78 -0.55 8.41 7.32 1aiyB1 HIS 10 HA -0.03 0.18 0.87 -0.75 4.63 4.90 1aiyB1 HIS 10 HB2 -0.03 0.10 0.14 -0.04 3.26 3.44 1aiyB1 HIS 10 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.12 1aiyB1 HIS 10 HD2 -0.01 0.10 -0.10 -0.04 6.97 6.92 1aiyB1 HIS 10 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.70 1aiyB1 LEU 11 H -0.02 0.20 -0.05 -0.55 8.37 7.96 1aiyB1 LEU 11 HA 0.01 0.17 0.79 -0.75 4.35 4.57 1aiyB1 LEU 11 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1aiyB1 LEU 11 HB3 0.04 0.01 0.05 -0.04 1.64 1.71 1aiyB1 LEU 11 HG 0.02 0.26 0.21 -0.04 1.64 2.09 1aiyB1 LEU 11 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.98 1aiyB1 LEU 11 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1aiyB1 VAL 12 H -0.08 0.24 -0.02 -0.55 8.24 7.84 1aiyB1 VAL 12 HA -0.02 0.07 0.34 -0.75 4.13 3.76 1aiyB1 VAL 12 HB 0.18 0.02 0.01 -0.04 2.12 2.29 1aiyB1 VAL 12 HG13 -0.09 0.07 0.10 -0.04 0.97 1.01 1aiyB1 VAL 12 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.79 1aiyB1 GLU 13 H -0.01 0.13 -0.60 -0.55 8.60 7.58 1aiyB1 GLU 13 HA 0.08 0.11 0.52 -0.75 4.29 4.25 1aiyB1 GLU 13 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1aiyB1 GLU 13 HB3 -0.00 0.04 0.01 -0.04 1.99 1.99 1aiyB1 GLU 13 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 1aiyB1 GLU 13 HG3 0.02 0.06 -0.18 -0.04 2.34 2.20 1aiyB1 ALA 14 H -0.01 0.15 -0.29 -0.55 8.40 7.70 1aiyB1 ALA 14 HA -0.01 0.06 0.47 -0.75 4.34 4.11 1aiyB1 ALA 14 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 1aiyB1 LEU 15 H -0.14 0.21 -0.74 -0.55 8.37 7.15 1aiyB1 LEU 15 HA -0.22 0.11 0.79 -0.75 4.35 4.28 1aiyB1 LEU 15 HB2 -0.55 0.11 0.06 -0.04 1.64 1.23 1aiyB1 LEU 15 HB3 -1.13 -0.02 -0.11 -0.04 1.64 0.33 1aiyB1 LEU 15 HG -0.17 0.01 -0.13 -0.04 1.64 1.30 1aiyB1 LEU 15 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.60 1aiyB1 LEU 15 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.62 1aiyB1 TYR 16 H -0.16 0.42 0.01 -0.55 8.29 8.00 1aiyB1 TYR 16 HA -0.04 0.01 0.34 -0.75 4.56 4.11 1aiyB1 TYR 16 HB2 0.00 0.14 0.23 -0.04 3.06 3.39 1aiyB1 TYR 16 HB3 0.01 0.01 -0.04 -0.04 2.98 2.93 1aiyB1 TYR 16 HD2 0.16 0.08 0.09 -0.04 7.15 7.43 1aiyB1 TYR 16 HE2 0.11 -0.00 0.02 -0.04 6.85 6.94 1aiyB1 LEU 17 H 0.03 0.15 -0.66 -0.55 8.37 7.34 1aiyB1 LEU 17 HA 0.05 0.07 0.46 -0.75 4.35 4.18 1aiyB1 LEU 17 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 1aiyB1 LEU 17 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 1aiyB1 LEU 17 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1aiyB1 LEU 17 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1aiyB1 LEU 17 HD23 0.03 0.05 -0.08 -0.04 0.89 0.84 1aiyB1 VAL 18 H -0.04 0.18 -0.11 -0.55 8.24 7.72 1aiyB1 VAL 18 HA -0.02 -0.00 0.34 -0.75 4.13 3.69 1aiyB1 VAL 18 HB -0.09 -0.02 0.22 -0.04 2.12 2.19 1aiyB1 VAL 18 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.82 1aiyB1 VAL 18 HG23 -0.04 0.03 0.13 -0.04 0.95 1.03 1aiyB1 CYS 19 H -0.09 0.36 -0.08 -0.55 8.50 8.14 1aiyB1 CYS 19 HA -0.01 -0.01 0.34 -0.75 4.58 4.13 1aiyB1 CYS 19 HB2 -0.12 0.11 0.00 -0.04 2.97 2.92 1aiyB1 CYS 19 HB3 0.02 -0.14 -0.14 -0.04 2.97 2.67 1aiyB1 GLY 20 H 0.05 0.20 -0.64 -0.55 8.43 7.49 1aiyB1 GLY 20 HA2 0.09 0.08 0.40 -0.51 4.01 4.06 1aiyB1 GLY 20 HA3 0.05 0.01 0.59 -0.51 4.01 4.15 1aiyB1 GLU 21 H 0.07 0.17 0.15 -0.55 8.60 8.44 1aiyB1 GLU 21 HA 0.15 0.12 0.61 -0.75 4.29 4.42 1aiyB1 GLU 21 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 1aiyB1 GLU 21 HB3 0.06 0.02 0.23 -0.04 1.99 2.25 1aiyB1 GLU 21 HG2 0.09 0.02 0.06 -0.04 2.34 2.48 1aiyB1 GLU 21 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1aiyB1 ARG 22 H 0.10 0.24 -1.03 -0.55 8.46 7.22 1aiyB1 ARG 22 HA 0.05 0.13 0.79 -0.75 4.34 4.55 1aiyB1 ARG 22 HB2 0.04 0.21 -0.01 -0.04 1.90 2.11 1aiyB1 ARG 22 HB3 0.04 0.06 -0.05 -0.04 1.80 1.80 1aiyB1 ARG 22 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1aiyB1 ARG 22 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 1aiyB1 ARG 22 HD2 0.03 0.33 0.08 -0.04 3.22 3.62 1aiyB1 ARG 22 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 1aiyB1 GLY 23 H 0.09 0.07 -0.08 -0.55 8.43 7.97 1aiyB1 GLY 23 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1aiyB1 GLY 23 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 1aiyB1 PHE 24 H -0.36 0.24 0.18 -0.55 8.34 7.84 1aiyB1 PHE 24 HA -0.14 0.12 0.49 -0.75 4.62 4.34 1aiyB1 PHE 24 HB2 -0.30 0.00 0.05 -0.04 3.15 2.86 1aiyB1 PHE 24 HB3 -0.20 0.12 -0.27 -0.04 3.06 2.67 1aiyB1 PHE 24 HD2 -0.30 0.01 -0.31 -0.04 7.28 6.63 1aiyB1 PHE 24 HE2 -0.77 -0.01 -0.07 -0.04 7.38 6.49 1aiyB1 PHE 24 HZ -0.10 0.00 0.01 -0.04 7.32 7.19 1aiyB1 PHE 25 H -0.63 0.20 0.15 -0.55 8.34 7.51 1aiyB1 PHE 25 HA -0.21 0.19 0.96 -0.75 4.62 4.81 1aiyB1 PHE 25 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.06 1aiyB1 PHE 25 HB3 -0.07 0.04 -0.09 -0.04 3.06 2.90 1aiyB1 PHE 25 HD2 -0.03 -0.01 -0.26 -0.04 7.28 6.94 1aiyB1 PHE 25 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.31 1aiyB1 PHE 25 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 1aiyB1 TYR 26 H 0.19 0.22 0.10 -0.55 8.29 8.25 1aiyB1 TYR 26 HA 0.11 0.17 0.90 -0.75 4.56 4.99 1aiyB1 TYR 26 HB2 0.14 -0.01 -0.12 -0.04 3.06 3.04 1aiyB1 TYR 26 HB3 0.06 -0.00 0.12 -0.04 2.98 3.12 1aiyB1 TYR 26 HD2 0.09 -0.01 -0.19 -0.04 7.15 7.00 1aiyB1 TYR 26 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1aiyB1 THR 27 H -0.01 0.23 -0.02 -0.55 8.28 7.93 1aiyB1 THR 27 HA 0.16 0.16 0.81 -0.75 4.39 4.76 1aiyB1 THR 27 HB 0.06 0.02 0.08 -0.04 4.32 4.44 1aiyB1 THR 27 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1aiyB1 PRO 28 HA 0.06 0.10 0.50 -0.51 4.44 4.60 1aiyB1 PRO 28 HB2 0.10 0.12 0.04 -0.04 2.28 2.50 1aiyB1 PRO 28 HB3 0.19 0.01 0.08 -0.04 2.02 2.26 1aiyB1 PRO 28 HG2 0.11 -0.01 0.13 -0.04 2.03 2.21 1aiyB1 PRO 28 HG3 0.17 0.05 0.06 -0.04 2.03 2.27 1aiyB1 PRO 28 HD2 0.13 0.11 0.20 -0.04 3.68 4.07 1aiyB1 PRO 28 HD3 0.33 0.16 -0.06 -0.04 3.65 4.04 1aiyB1 LYS 29 H 0.07 0.05 0.04 -0.55 8.42 8.03 1aiyB1 LYS 29 HA 0.04 0.01 0.28 -0.75 4.32 3.90 1aiyB1 LYS 29 HB2 0.03 -0.02 -0.26 -0.04 1.87 1.58 1aiyB1 LYS 29 HB3 0.02 0.13 -0.06 -0.04 1.79 1.84 1aiyB1 LYS 29 HG2 0.02 -0.00 0.08 -0.04 1.46 1.51 1aiyB1 LYS 29 HG3 0.03 0.02 0.10 -0.04 1.46 1.57 1aiyB1 LYS 29 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1aiyB1 LYS 29 HD3 0.01 0.04 -0.03 -0.04 1.68 1.65 1aiyB1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aiyB1 LYS 29 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1aiyB1 THR 30 H 0.02 0.10 0.07 -0.55 8.28 7.93 1aiyB1 THR 30 HA 0.03 0.20 0.58 -0.75 4.39 4.44 1aiyB1 THR 30 HB 0.02 0.03 0.08 -0.04 4.32 4.40 1aiyB1 THR 30 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16