============================================================================= 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 -14.382 -4.784 28.932 -99.200 -91.000 HIS 5 0.900 -9.577 -1.214 40.862 -99.200 -91.000 HIS 10 0.900 -3.166 -0.186 30.427 -99.200 -91.000 TYR 16 0.840 -9.845 3.022 18.872 -99.200 -91.000 PHE 24 1.000 -12.806 7.329 23.513 -99.200 -91.000 PHE 25 1.000 -18.963 11.128 27.716 -99.200 -91.000 TYR 26 0.840 -9.949 9.966 30.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjzB1 PHE 1 HA -0.01 -0.11 0.19 -0.75 4.62 3.94 2vjzB1 PHE 1 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.12 2vjzB1 PHE 1 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 2vjzB1 PHE 1 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.25 2vjzB1 PHE 1 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 2vjzB1 PHE 1 HZ -0.03 -0.06 0.00 -0.04 7.32 7.20 2vjzB1 VAL 2 H -0.94 0.02 0.07 -0.55 8.24 6.84 2vjzB1 VAL 2 HA -0.18 0.03 0.33 -0.75 4.13 3.56 2vjzB1 VAL 2 HB -0.40 -0.00 0.09 -0.04 2.12 1.77 2vjzB1 VAL 2 HG13 -0.59 -0.01 -0.11 -0.04 0.97 0.22 2vjzB1 VAL 2 HG23 -0.16 -0.00 -0.07 -0.04 0.95 0.68 2vjzB1 ASN 3 H -0.09 0.13 0.08 -0.55 8.53 8.10 2vjzB1 ASN 3 HA -0.01 0.17 0.81 -0.75 4.76 4.97 2vjzB1 ASN 3 HB2 -0.01 0.11 0.05 -0.04 2.88 2.99 2vjzB1 ASN 3 HB3 -0.04 -0.04 0.23 -0.04 2.79 2.89 2vjzB1 ASN 3 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.87 2vjzB1 ASN 3 HD22 -0.01 0.07 0.03 -0.04 7.74 7.79 2vjzB1 GLN 4 H -0.06 0.35 -0.00 -0.55 8.47 8.21 2vjzB1 GLN 4 HA -0.11 0.09 0.64 -0.75 4.36 4.23 2vjzB1 GLN 4 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.11 2vjzB1 GLN 4 HB3 -0.07 0.07 -0.39 -0.04 2.02 1.59 2vjzB1 GLN 4 HG2 -0.12 -0.07 -0.29 -0.04 2.40 1.87 2vjzB1 GLN 4 HG3 -0.06 0.15 -0.47 -0.04 2.39 1.97 2vjzB1 GLN 4 HE21 -0.15 -0.04 -0.04 -0.04 6.97 6.71 2vjzB1 GLN 4 HE22 -0.11 0.06 -0.07 -0.04 7.69 7.54 2vjzB1 HIS 5 H 0.01 0.13 0.12 -0.55 8.41 8.11 2vjzB1 HIS 5 HA 0.01 0.07 0.56 -0.75 4.63 4.52 2vjzB1 HIS 5 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.30 2vjzB1 HIS 5 HB3 0.01 0.01 -0.00 -0.04 3.20 3.17 2vjzB1 HIS 5 HD2 -0.01 0.00 0.07 -0.04 6.97 6.98 2vjzB1 HIS 5 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2vjzB1 LEU 6 H 0.08 0.24 0.20 -0.55 8.37 8.35 2vjzB1 LEU 6 HA 0.06 0.14 0.84 -0.75 4.35 4.64 2vjzB1 LEU 6 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2vjzB1 LEU 6 HB3 0.06 -0.09 -0.19 -0.04 1.64 1.38 2vjzB1 LEU 6 HG 0.01 0.12 -0.42 -0.04 1.64 1.31 2vjzB1 LEU 6 HD13 0.13 0.01 -0.04 -0.04 0.93 0.98 2vjzB1 LEU 6 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 2vjzB1 CYS 7 H 0.11 0.27 0.11 -0.55 8.50 8.44 2vjzB1 CYS 7 HA 0.08 0.23 0.96 -0.75 4.58 5.10 2vjzB1 CYS 7 HB2 0.08 0.01 -0.07 -0.04 2.97 2.95 2vjzB1 CYS 7 HB3 0.06 0.02 -0.03 -0.04 2.97 2.99 2vjzB1 GLY 8 H 0.07 0.22 0.16 -0.55 8.43 8.34 2vjzB1 GLY 8 HA2 0.01 0.14 0.36 -0.51 4.01 4.00 2vjzB1 GLY 8 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 2vjzB1 SER 9 H -0.12 0.20 0.22 -0.55 8.46 8.21 2vjzB1 SER 9 HA -0.18 0.06 0.41 -0.75 4.49 4.02 2vjzB1 SER 9 HB2 -0.21 0.04 0.08 -0.04 3.95 3.82 2vjzB1 SER 9 HB3 -0.15 0.04 0.14 -0.04 3.93 3.92 2vjzB1 HIS 10 H -0.17 0.34 -0.12 -0.55 8.41 7.91 2vjzB1 HIS 10 HA -0.04 0.08 0.39 -0.75 4.63 4.31 2vjzB1 HIS 10 HB2 -0.02 0.01 0.15 -0.04 3.26 3.37 2vjzB1 HIS 10 HB3 -0.02 0.04 0.06 -0.04 3.20 3.23 2vjzB1 HIS 10 HD2 -0.01 0.03 0.07 -0.04 6.97 7.02 2vjzB1 HIS 10 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 2vjzB1 LEU 11 H 0.00 0.25 -0.65 -0.55 8.37 7.43 2vjzB1 LEU 11 HA 0.01 0.10 0.26 -0.75 4.35 3.97 2vjzB1 LEU 11 HB2 0.04 -0.04 -0.44 -0.04 1.64 1.16 2vjzB1 LEU 11 HB3 -0.06 0.12 -0.08 -0.04 1.64 1.58 2vjzB1 LEU 11 HG 0.04 -0.02 -0.21 -0.04 1.64 1.40 2vjzB1 LEU 11 HD13 0.03 0.02 -0.01 -0.04 0.93 0.94 2vjzB1 LEU 11 HD23 0.18 0.05 0.02 -0.04 0.89 1.09 2vjzB1 VAL 12 H -0.22 0.33 -0.22 -0.55 8.24 7.57 2vjzB1 VAL 12 HA -0.39 0.00 0.39 -0.75 4.13 3.38 2vjzB1 VAL 12 HB -0.14 0.00 0.04 -0.04 2.12 1.98 2vjzB1 VAL 12 HG13 -0.74 0.02 -0.02 -0.04 0.97 0.19 2vjzB1 VAL 12 HG23 -0.17 0.01 0.04 -0.04 0.95 0.78 2vjzB1 GLU 13 H -0.11 0.56 -0.18 -0.55 8.60 8.32 2vjzB1 GLU 13 HA -0.03 0.05 0.43 -0.75 4.29 3.99 2vjzB1 GLU 13 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 2vjzB1 GLU 13 HB3 0.00 0.07 0.09 -0.04 1.99 2.10 2vjzB1 GLU 13 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2vjzB1 GLU 13 HG3 0.05 0.02 -0.22 -0.04 2.34 2.15 2vjzB1 ALA 14 H -0.00 0.57 -0.13 -0.55 8.40 8.29 2vjzB1 ALA 14 HA 0.12 0.03 0.56 -0.75 4.34 4.30 2vjzB1 ALA 14 HB3 0.12 0.04 0.09 -0.04 1.41 1.62 2vjzB1 LEU 15 H -0.20 0.56 -0.09 -0.55 8.37 8.10 2vjzB1 LEU 15 HA -0.22 0.03 0.44 -0.75 4.35 3.86 2vjzB1 LEU 15 HB2 -0.87 0.07 0.16 -0.04 1.64 0.96 2vjzB1 LEU 15 HB3 -1.25 -0.03 -0.09 -0.04 1.64 0.24 2vjzB1 LEU 15 HG -0.22 0.10 0.01 -0.04 1.64 1.50 2vjzB1 LEU 15 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.58 2vjzB1 LEU 15 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.67 2vjzB1 TYR 16 H -0.17 0.49 -0.21 -0.55 8.29 7.86 2vjzB1 TYR 16 HA 0.17 -0.00 0.25 -0.75 4.56 4.22 2vjzB1 TYR 16 HB2 0.04 0.01 0.10 -0.04 3.06 3.16 2vjzB1 TYR 16 HB3 -0.02 0.15 0.14 -0.04 2.98 3.21 2vjzB1 TYR 16 HD2 0.17 0.01 -0.07 -0.04 7.15 7.21 2vjzB1 TYR 16 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2vjzB1 LEU 17 H 0.09 0.42 -0.21 -0.55 8.37 8.11 2vjzB1 LEU 17 HA -0.03 0.02 0.54 -0.75 4.35 4.12 2vjzB1 LEU 17 HB2 0.10 -0.02 0.13 -0.04 1.64 1.82 2vjzB1 LEU 17 HB3 0.09 0.09 0.22 -0.04 1.64 2.00 2vjzB1 LEU 17 HG 0.08 0.03 -0.22 -0.04 1.64 1.49 2vjzB1 LEU 17 HD13 0.04 -0.01 0.03 -0.04 0.93 0.94 2vjzB1 LEU 17 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 2vjzB1 VAL 18 H -0.04 0.66 -0.00 -0.55 8.24 8.31 2vjzB1 VAL 18 HA -0.08 0.03 0.32 -0.75 4.13 3.64 2vjzB1 VAL 18 HB -0.18 -0.04 0.03 -0.04 2.12 1.89 2vjzB1 VAL 18 HG13 -0.33 -0.01 0.03 -0.04 0.97 0.62 2vjzB1 VAL 18 HG23 -0.13 0.14 0.05 -0.04 0.95 0.98 2vjzB1 CYS 19 H -0.05 0.54 -0.19 -0.55 8.50 8.25 2vjzB1 CYS 19 HA -0.02 0.06 0.39 -0.75 4.58 4.25 2vjzB1 CYS 19 HB2 0.12 0.07 -0.08 -0.04 2.97 3.04 2vjzB1 CYS 19 HB3 0.09 0.15 -0.06 -0.04 2.97 3.11 2vjzB1 GLY 20 H -0.08 0.26 -0.35 -0.55 8.43 7.71 2vjzB1 GLY 20 HA2 -0.15 0.10 0.33 -0.51 4.01 3.78 2vjzB1 GLY 20 HA3 -0.06 -0.03 0.35 -0.51 4.01 3.76 2vjzB1 GLU 21 H -0.04 0.12 0.22 -0.55 8.60 8.35 2vjzB1 GLU 21 HA -0.03 0.03 0.30 -0.75 4.29 3.85 2vjzB1 GLU 21 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 2vjzB1 GLU 21 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 2vjzB1 GLU 21 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.35 2vjzB1 GLU 21 HG3 -0.02 -0.00 0.14 -0.04 2.34 2.42 2vjzB1 ARG 22 H -0.00 0.40 -0.16 -0.55 8.46 8.14 2vjzB1 ARG 22 HA 0.01 -0.04 0.43 -0.75 4.34 3.99 2vjzB1 ARG 22 HB2 0.03 0.19 0.14 -0.04 1.90 2.22 2vjzB1 ARG 22 HB3 0.04 -0.06 0.06 -0.04 1.80 1.79 2vjzB1 ARG 22 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 2vjzB1 ARG 22 HG3 0.00 -0.04 0.11 -0.04 1.67 1.70 2vjzB1 ARG 22 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 2vjzB1 ARG 22 HD3 0.00 -0.08 0.04 -0.04 3.22 3.14 2vjzB1 GLY 23 H 0.04 0.32 -0.44 -0.55 8.43 7.80 2vjzB1 GLY 23 HA2 0.09 0.02 0.23 -0.51 4.01 3.84 2vjzB1 GLY 23 HA3 -0.00 0.07 0.53 -0.51 4.01 4.10 2vjzB1 PHE 24 H -0.24 0.24 0.15 -0.55 8.34 7.94 2vjzB1 PHE 24 HA 0.02 0.18 0.75 -0.75 4.62 4.81 2vjzB1 PHE 24 HB2 -0.11 -0.01 -0.04 -0.04 3.15 2.95 2vjzB1 PHE 24 HB3 -0.03 0.11 -0.44 -0.04 3.06 2.66 2vjzB1 PHE 24 HD2 0.05 0.03 -0.47 -0.04 7.28 6.85 2vjzB1 PHE 24 HE2 0.17 -0.02 -0.10 -0.04 7.38 7.39 2vjzB1 PHE 24 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 2vjzB1 PHE 25 H -0.19 0.25 0.12 -0.55 8.34 7.97 2vjzB1 PHE 25 HA 0.07 0.16 0.81 -0.75 4.62 4.91 2vjzB1 PHE 25 HB2 0.05 0.01 -0.01 -0.04 3.15 3.16 2vjzB1 PHE 25 HB3 0.03 0.07 -0.05 -0.04 3.06 3.07 2vjzB1 PHE 25 HD2 0.05 -0.01 -0.12 -0.04 7.28 7.16 2vjzB1 PHE 25 HE2 0.03 0.02 -0.01 -0.04 7.38 7.39 2vjzB1 PHE 25 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 2vjzB1 TYR 26 H 0.34 0.26 0.03 -0.55 8.29 8.36 2vjzB1 TYR 26 HA 0.11 0.14 0.81 -0.75 4.56 4.87 2vjzB1 TYR 26 HB2 0.28 0.00 -0.05 -0.04 3.06 3.26 2vjzB1 TYR 26 HB3 0.22 0.02 0.14 -0.04 2.98 3.32 2vjzB1 TYR 26 HD2 0.05 0.04 -0.01 -0.04 7.15 7.19 2vjzB1 TYR 26 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 2vjzB1 THR 27 H -0.07 0.22 -0.17 -0.55 8.28 7.72 2vjzB1 THR 27 HA -0.08 0.23 0.87 -0.75 4.39 4.65 2vjzB1 THR 27 HB 0.02 0.05 0.03 -0.04 4.32 4.39 2vjzB1 THR 27 HG23 0.14 -0.02 -0.25 -0.04 1.22 1.05 2vjzB1 PRO 28 HA -0.15 0.05 0.48 -0.51 4.44 4.31 2vjzB1 PRO 28 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.23 2vjzB1 PRO 28 HB3 -0.18 -0.02 0.08 -0.04 2.02 1.85 2vjzB1 PRO 28 HG2 -0.08 0.06 0.03 -0.04 2.03 2.00 2vjzB1 PRO 28 HG3 -0.16 -0.00 0.02 -0.04 2.03 1.84 2vjzB1 PRO 28 HD2 -0.21 0.17 0.13 -0.04 3.68 3.73 2vjzB1 PRO 28 HD3 -1.11 0.06 -0.26 -0.04 3.65 2.30 2vjzB1 LYS 29 H -0.03 0.08 0.08 -0.55 8.42 7.99 2vjzB1 LYS 29 HA -0.01 0.14 0.01 -0.75 4.32 3.71 2vjzB1 LYS 29 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2vjzB1 LYS 29 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2vjzB1 LYS 29 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 2vjzB1 LYS 29 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 2vjzB1 LYS 29 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2vjzB1 LYS 29 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2vjzB1 LYS 29 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2vjzB1 LYS 29 HE3 0.01 0.01 0.02 -0.04 2.99 2.98