============================================================================= 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 3.323 13.826 2.256 -99.200 -91.000 HIS 5 0.900 3.571 15.911 -9.577 -99.200 -91.000 HIS 10 0.900 5.110 5.590 -11.958 -99.200 -91.000 TYR 16 0.840 0.957 -7.258 -10.112 -99.200 -91.000 PHE 24 1.000 -1.541 -7.701 -5.102 -99.200 -91.000 PHE 25 1.000 -8.240 -12.637 -4.407 -99.200 -91.000 TYR 26 0.840 -4.156 -5.865 -10.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xglB1 PHE 1 HA 0.01 -0.08 0.21 -0.75 4.62 4.00 1xglB1 PHE 1 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1xglB1 PHE 1 HB3 0.01 -0.01 0.11 -0.04 3.06 3.13 1xglB1 PHE 1 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 1xglB1 PHE 1 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1xglB1 PHE 1 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1xglB1 VAL 2 H -0.28 0.20 0.12 -0.55 8.24 7.73 1xglB1 VAL 2 HA -0.19 0.13 0.61 -0.75 4.13 3.93 1xglB1 VAL 2 HB -0.04 0.04 0.07 -0.04 2.12 2.16 1xglB1 VAL 2 HG13 -0.02 0.03 -0.22 -0.04 0.97 0.72 1xglB1 VAL 2 HG23 -0.07 0.02 -0.32 -0.04 0.95 0.54 1xglB1 ASN 3 H -0.10 0.17 0.09 -0.55 8.53 8.15 1xglB1 ASN 3 HA -0.08 0.02 0.44 -0.75 4.76 4.39 1xglB1 ASN 3 HB2 -0.04 0.02 0.20 -0.04 2.88 3.03 1xglB1 ASN 3 HB3 -0.04 0.01 0.14 -0.04 2.79 2.85 1xglB1 ASN 3 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1xglB1 ASN 3 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 1xglB1 GLN 4 H -0.04 0.20 0.24 -0.55 8.47 8.32 1xglB1 GLN 4 HA -0.07 0.20 0.71 -0.75 4.36 4.45 1xglB1 GLN 4 HB2 -0.07 0.04 -0.27 -0.04 2.15 1.81 1xglB1 GLN 4 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.06 1xglB1 GLN 4 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.30 1xglB1 GLN 4 HG3 -0.05 0.03 -0.00 -0.04 2.39 2.33 1xglB1 GLN 4 HE21 -0.06 0.00 -0.04 -0.04 6.97 6.83 1xglB1 GLN 4 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 1xglB1 HIS 5 H 0.14 0.15 -0.08 -0.55 8.41 8.07 1xglB1 HIS 5 HA -0.01 0.01 0.29 -0.75 4.63 4.16 1xglB1 HIS 5 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 1xglB1 HIS 5 HB3 0.00 0.02 0.08 -0.04 3.20 3.26 1xglB1 HIS 5 HD2 -0.00 0.01 0.01 -0.04 6.97 6.95 1xglB1 HIS 5 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 1xglB1 LEU 6 H 0.07 0.01 0.03 -0.55 8.37 7.93 1xglB1 LEU 6 HA 0.13 0.02 0.73 -0.75 4.35 4.48 1xglB1 LEU 6 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 1xglB1 LEU 6 HB3 0.05 -0.11 -0.01 -0.04 1.64 1.54 1xglB1 LEU 6 HG 0.03 0.29 0.10 -0.04 1.64 2.02 1xglB1 LEU 6 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1xglB1 LEU 6 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.87 1xglB1 CYS 7 H 0.06 0.23 0.22 -0.55 8.50 8.46 1xglB1 CYS 7 HA 0.01 0.15 0.82 -0.75 4.58 4.80 1xglB1 CYS 7 HB2 -0.01 0.09 -0.02 -0.04 2.97 3.00 1xglB1 CYS 7 HB3 -0.03 -0.04 0.03 -0.04 2.97 2.89 1xglB1 GLY 8 H 0.02 0.27 0.12 -0.55 8.43 8.29 1xglB1 GLY 8 HA2 0.04 0.06 0.40 -0.51 4.01 4.01 1xglB1 GLY 8 HA3 0.02 0.14 0.33 -0.51 4.01 3.98 1xglB1 SER 9 H -0.06 0.22 0.12 -0.55 8.46 8.19 1xglB1 SER 9 HA -0.03 0.05 0.48 -0.75 4.49 4.24 1xglB1 SER 9 HB2 -0.30 0.05 0.09 -0.04 3.95 3.76 1xglB1 SER 9 HB3 -0.09 0.03 0.15 -0.04 3.93 3.98 1xglB1 HIS 10 H -0.04 0.40 -0.24 -0.55 8.41 7.98 1xglB1 HIS 10 HA -0.00 0.15 0.69 -0.75 4.63 4.71 1xglB1 HIS 10 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 1xglB1 HIS 10 HB3 0.00 0.06 -0.02 -0.04 3.20 3.20 1xglB1 HIS 10 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 1xglB1 HIS 10 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.74 1xglB1 LEU 11 H 0.08 0.05 -0.30 -0.55 8.37 7.65 1xglB1 LEU 11 HA 0.06 0.09 0.39 -0.75 4.35 4.14 1xglB1 LEU 11 HB2 0.06 0.04 0.14 -0.04 1.64 1.85 1xglB1 LEU 11 HB3 0.07 0.04 0.04 -0.04 1.64 1.74 1xglB1 LEU 11 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1xglB1 LEU 11 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1xglB1 LEU 11 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.60 1xglB1 VAL 12 H 0.06 0.47 -0.38 -0.55 8.24 7.83 1xglB1 VAL 12 HA 0.10 0.08 0.66 -0.75 4.13 4.21 1xglB1 VAL 12 HB 0.04 0.09 0.08 -0.04 2.12 2.30 1xglB1 VAL 12 HG13 -0.28 0.01 -0.10 -0.04 0.97 0.57 1xglB1 VAL 12 HG23 0.11 -0.00 0.01 -0.04 0.95 1.03 1xglB1 GLU 13 H 0.03 0.41 -0.03 -0.55 8.60 8.46 1xglB1 GLU 13 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1xglB1 GLU 13 HB2 0.05 0.19 0.26 -0.04 2.09 2.56 1xglB1 GLU 13 HB3 0.07 0.00 0.07 -0.04 1.99 2.09 1xglB1 GLU 13 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 1xglB1 GLU 13 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 1xglB1 ALA 14 H 0.05 0.26 -0.86 -0.55 8.40 7.30 1xglB1 ALA 14 HA 0.01 0.12 0.59 -0.75 4.34 4.30 1xglB1 ALA 14 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1xglB1 LEU 15 H 0.01 0.46 0.10 -0.55 8.37 8.40 1xglB1 LEU 15 HA -0.07 0.09 0.61 -0.75 4.35 4.22 1xglB1 LEU 15 HB2 -0.08 -0.00 0.13 -0.04 1.64 1.64 1xglB1 LEU 15 HB3 -0.04 0.21 0.27 -0.04 1.64 2.03 1xglB1 LEU 15 HG -0.30 -0.03 0.01 -0.04 1.64 1.29 1xglB1 LEU 15 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 1xglB1 LEU 15 HD23 -0.81 -0.02 -0.31 -0.04 0.89 -0.29 1xglB1 TYR 16 H 0.07 0.50 -0.03 -0.55 8.29 8.28 1xglB1 TYR 16 HA -0.14 0.00 0.44 -0.75 4.56 4.11 1xglB1 TYR 16 HB2 -0.07 -0.01 0.17 -0.04 3.06 3.10 1xglB1 TYR 16 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 1xglB1 TYR 16 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 1xglB1 TYR 16 HE2 -0.54 0.00 -0.03 -0.04 6.85 6.24 1xglB1 LEU 17 H 0.07 0.17 -0.63 -0.55 8.37 7.43 1xglB1 LEU 17 HA 0.07 0.11 0.75 -0.75 4.35 4.53 1xglB1 LEU 17 HB2 0.05 -0.03 0.13 -0.04 1.64 1.75 1xglB1 LEU 17 HB3 0.02 0.13 0.17 -0.04 1.64 1.91 1xglB1 LEU 17 HG 0.02 -0.04 0.05 -0.04 1.64 1.62 1xglB1 LEU 17 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1xglB1 LEU 17 HD23 0.03 -0.02 0.10 -0.04 0.89 0.96 1xglB1 VAL 18 H -0.01 0.40 -0.13 -0.55 8.24 7.95 1xglB1 VAL 18 HA -0.01 0.13 0.67 -0.75 4.13 4.16 1xglB1 VAL 18 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 1xglB1 VAL 18 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.91 1xglB1 VAL 18 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1xglB1 CYS 19 H -0.05 0.27 -0.25 -0.55 8.50 7.92 1xglB1 CYS 19 HA -0.04 0.11 0.50 -0.75 4.58 4.39 1xglB1 CYS 19 HB2 -0.09 0.05 0.12 -0.04 2.97 3.01 1xglB1 CYS 19 HB3 -0.05 -0.11 0.01 -0.04 2.97 2.79 1xglB1 GLY 20 H -0.02 0.17 -0.30 -0.55 8.43 7.74 1xglB1 GLY 20 HA2 -0.00 0.07 0.30 -0.51 4.01 3.87 1xglB1 GLY 20 HA3 -0.01 0.19 0.48 -0.51 4.01 4.16 1xglB1 GLU 21 H -0.01 0.33 -0.90 -0.55 8.60 7.48 1xglB1 GLU 21 HA 0.00 0.17 0.60 -0.75 4.29 4.30 1xglB1 GLU 21 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1xglB1 GLU 21 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 1xglB1 GLU 21 HG2 0.00 0.04 -0.29 -0.04 2.34 2.05 1xglB1 GLU 21 HG3 -0.00 0.10 -0.09 -0.04 2.34 2.31 1xglB1 ARG 22 H -0.01 0.05 -0.21 -0.55 8.46 7.74 1xglB1 ARG 22 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1xglB1 ARG 22 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 1xglB1 ARG 22 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1xglB1 ARG 22 HG2 0.12 -0.01 -0.52 -0.04 1.67 1.22 1xglB1 ARG 22 HG3 0.04 0.03 -0.07 -0.04 1.67 1.63 1xglB1 ARG 22 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1xglB1 ARG 22 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 1xglB1 GLY 23 H 0.13 0.06 0.12 -0.55 8.43 8.20 1xglB1 GLY 23 HA2 0.08 0.18 0.64 -0.51 4.01 4.39 1xglB1 GLY 23 HA3 0.07 0.04 0.37 -0.51 4.01 3.99 1xglB1 PHE 24 H 0.40 0.02 0.02 -0.55 8.34 8.23 1xglB1 PHE 24 HA 0.08 0.18 0.69 -0.75 4.62 4.82 1xglB1 PHE 24 HB2 0.06 0.02 0.15 -0.04 3.15 3.34 1xglB1 PHE 24 HB3 0.01 -0.10 0.10 -0.04 3.06 3.03 1xglB1 PHE 24 HD2 0.00 -0.10 0.03 -0.04 7.28 7.18 1xglB1 PHE 24 HE2 -0.20 -0.03 -0.01 -0.04 7.38 7.10 1xglB1 PHE 24 HZ -0.00 -0.05 -0.04 -0.04 7.32 7.18 1xglB1 PHE 25 H 0.03 0.13 0.17 -0.55 8.34 8.12 1xglB1 PHE 25 HA -0.28 0.24 0.82 -0.75 4.62 4.65 1xglB1 PHE 25 HB2 -0.05 -0.01 0.03 -0.04 3.15 3.08 1xglB1 PHE 25 HB3 -0.08 -0.06 -0.05 -0.04 3.06 2.83 1xglB1 PHE 25 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.10 1xglB1 PHE 25 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 1xglB1 PHE 25 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1xglB1 TYR 26 H -0.36 0.19 -0.02 -0.55 8.29 7.55 1xglB1 TYR 26 HA -0.06 0.07 0.49 -0.75 4.56 4.30 1xglB1 TYR 26 HB2 -0.38 0.06 -0.34 -0.04 3.06 2.37 1xglB1 TYR 26 HB3 -0.11 0.03 0.14 -0.04 2.98 3.00 1xglB1 TYR 26 HD2 0.18 0.07 0.10 -0.04 7.15 7.45 1xglB1 TYR 26 HE2 0.12 -0.02 0.00 -0.04 6.85 6.92 1xglB1 THR 27 H -0.11 0.10 -0.05 -0.55 8.28 7.67 1xglB1 THR 27 HA -0.15 0.23 0.76 -0.75 4.39 4.48 1xglB1 THR 27 HB -0.08 0.07 0.12 -0.04 4.32 4.39 1xglB1 THR 27 HG23 -0.46 -0.03 -0.08 -0.04 1.22 0.62 1xglB1 PRO 28 HA -0.13 -0.13 0.34 -0.51 4.44 4.02 1xglB1 PRO 28 HB2 -0.15 0.07 0.06 -0.04 2.28 2.22 1xglB1 PRO 28 HB3 -0.14 -0.01 0.04 -0.04 2.02 1.86 1xglB1 PRO 28 HG2 -0.52 0.08 -0.01 -0.04 2.03 1.54 1xglB1 PRO 28 HG3 -0.54 0.01 0.01 -0.04 2.03 1.47 1xglB1 PRO 28 HD2 -0.46 0.42 -0.58 -0.04 3.68 3.02 1xglB1 PRO 28 HD3 -0.58 -0.04 -0.20 -0.04 3.65 2.78 1xglB1 LYS 29 H -0.04 0.05 0.03 -0.55 8.42 7.90 1xglB1 LYS 29 HA -0.03 0.16 0.62 -0.75 4.32 4.33 1xglB1 LYS 29 HB2 -0.01 0.09 -0.02 -0.04 1.87 1.88 1xglB1 LYS 29 HB3 -0.00 -0.06 0.23 -0.04 1.79 1.92 1xglB1 LYS 29 HG2 -0.02 0.02 0.19 -0.04 1.46 1.61 1xglB1 LYS 29 HG3 -0.02 0.09 -0.00 -0.04 1.46 1.49 1xglB1 LYS 29 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1xglB1 LYS 29 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.66 1xglB1 LYS 29 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1xglB1 LYS 29 HE3 -0.01 0.04 0.04 -0.04 2.99 3.01 1xglB1 THR 30 H -0.03 0.12 -0.08 -0.55 8.28 7.75 1xglB1 THR 30 HA -0.00 0.19 0.41 -0.75 4.39 4.23 1xglB1 THR 30 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1xglB1 THR 30 HG23 0.00 0.02 0.03 -0.04 1.22 1.23