============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 6 1.000 2.332 -6.071 -1.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hp3A12 LEU 1 HA 0.01 -0.07 0.15 -0.75 4.35 3.69 1hp3A12 LEU 1 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 1hp3A12 LEU 1 HB3 0.01 -0.08 0.12 -0.04 1.64 1.64 1hp3A12 LEU 1 HG 0.00 -0.01 0.05 -0.04 1.64 1.65 1hp3A12 LEU 1 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1hp3A12 LEU 1 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1hp3A12 LEU 2 H 0.01 0.04 0.06 -0.55 8.37 7.93 1hp3A12 LEU 2 HA 0.01 0.26 0.85 -0.75 4.35 4.72 1hp3A12 LEU 2 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 1hp3A12 LEU 2 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1hp3A12 LEU 2 HG 0.01 -0.04 0.11 -0.04 1.64 1.68 1hp3A12 LEU 2 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 1hp3A12 LEU 2 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1hp3A12 ALA 3 H 0.01 0.12 0.00 -0.55 8.40 7.99 1hp3A12 ALA 3 HA 0.01 0.13 0.50 -0.75 4.34 4.23 1hp3A12 ALA 3 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 1hp3A12 CYS 4 H 0.03 0.19 -0.08 -0.55 8.50 8.09 1hp3A12 CYS 4 HA 0.05 0.09 0.52 -0.75 4.58 4.49 1hp3A12 CYS 4 HB2 0.02 0.06 0.13 -0.04 2.97 3.14 1hp3A12 CYS 4 HB3 0.03 0.02 0.07 -0.04 2.97 3.05 1hp3A12 LEU 5 H 0.13 0.32 0.00 -0.55 8.37 8.28 1hp3A12 LEU 5 HA 0.07 0.23 0.84 -0.75 4.35 4.72 1hp3A12 LEU 5 HB2 0.08 0.03 0.18 -0.04 1.64 1.90 1hp3A12 LEU 5 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 1hp3A12 LEU 5 HG 0.33 0.07 -0.16 -0.04 1.64 1.84 1hp3A12 LEU 5 HD13 0.16 0.00 -0.01 -0.04 0.93 1.04 1hp3A12 LEU 5 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1hp3A12 PHE 6 H 0.20 -0.05 -0.21 -0.55 8.34 7.72 1hp3A12 PHE 6 HA 0.00 0.27 0.90 -0.75 4.62 5.03 1hp3A12 PHE 6 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1hp3A12 PHE 6 HB3 0.00 -0.18 0.13 -0.04 3.06 2.97 1hp3A12 PHE 6 HD2 0.00 -0.13 -0.19 -0.04 7.28 6.93 1hp3A12 PHE 6 HE2 0.00 -0.00 0.04 -0.04 7.38 7.37 1hp3A12 PHE 6 HZ 0.00 -0.09 0.02 -0.04 7.32 7.20 1hp3A12 GLY 7 H 0.19 0.06 0.13 -0.55 8.43 8.27 1hp3A12 GLY 7 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 1hp3A12 GLY 7 HA3 0.04 0.16 0.57 -0.51 4.01 4.28 1hp3A12 ASN 8 H 0.18 0.03 0.03 -0.55 8.53 8.22 1hp3A12 ASN 8 HA 0.05 0.22 0.74 -0.75 4.76 5.02 1hp3A12 ASN 8 HB2 0.06 0.10 -0.27 -0.04 2.88 2.73 1hp3A12 ASN 8 HB3 0.17 -0.06 0.03 -0.04 2.79 2.89 1hp3A12 ASN 8 HD21 0.01 0.18 0.07 -0.04 7.03 7.25 1hp3A12 ASN 8 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 1hp3A12 GLY 9 H 0.06 0.19 0.13 -0.55 8.43 8.27 1hp3A12 GLY 9 HA2 0.04 0.20 0.88 -0.51 4.01 4.61 1hp3A12 GLY 9 HA3 0.03 0.06 0.39 -0.51 4.01 3.99 1hp3A12 ARG 10 H 0.14 0.09 -0.20 -0.55 8.46 7.92 1hp3A12 ARG 10 HA 0.05 0.43 1.05 -0.75 4.34 5.11 1hp3A12 ARG 10 HB2 0.13 -0.05 0.09 -0.04 1.90 2.02 1hp3A12 ARG 10 HB3 0.08 0.09 0.07 -0.04 1.80 2.00 1hp3A12 ARG 10 HG2 0.04 0.14 -0.34 -0.04 1.67 1.48 1hp3A12 ARG 10 HG3 0.06 -0.12 -0.06 -0.04 1.67 1.50 1hp3A12 ARG 10 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 1hp3A12 ARG 10 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 1hp3A12 CYS 11 H 0.01 0.48 -0.13 -0.55 8.50 8.31 1hp3A12 CYS 11 HA -0.10 0.20 0.59 -0.75 4.58 4.52 1hp3A12 CYS 11 HB2 -0.25 -0.22 -0.02 -0.04 2.97 2.43 1hp3A12 CYS 11 HB3 -0.33 0.20 -0.37 -0.04 2.97 2.42 1hp3A12 SER 12 H -0.14 0.13 0.11 -0.55 8.46 8.01 1hp3A12 SER 12 HA -0.02 0.19 0.77 -0.75 4.49 4.68 1hp3A12 SER 12 HB2 0.02 0.07 -0.08 -0.04 3.95 3.92 1hp3A12 SER 12 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 1hp3A12 SER 13 H -0.11 0.14 0.06 -0.55 8.46 8.01 1hp3A12 SER 13 HA -0.04 0.15 0.38 -0.75 4.49 4.21 1hp3A12 SER 13 HB2 -0.03 0.30 0.19 -0.04 3.95 4.36 1hp3A12 SER 13 HB3 -0.06 -0.06 -0.24 -0.04 3.93 3.53 1hp3A12 ASN 14 H -0.04 0.22 0.14 -0.55 8.53 8.30 1hp3A12 ASN 14 HA -0.06 0.04 0.21 -0.75 4.76 4.20 1hp3A12 ASN 14 HB2 -0.03 -0.06 0.13 -0.04 2.88 2.88 1hp3A12 ASN 14 HB3 -0.04 0.26 0.03 -0.04 2.79 3.00 1hp3A12 ASN 14 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 1hp3A12 ASN 14 HD22 -0.02 -0.00 0.06 -0.04 7.74 7.74 1hp3A12 ARG 15 H -0.06 0.04 -0.16 -0.55 8.46 7.73 1hp3A12 ARG 15 HA -0.05 0.19 0.40 -0.75 4.34 4.13 1hp3A12 ARG 15 HB2 -0.03 -0.07 0.06 -0.04 1.90 1.81 1hp3A12 ARG 15 HB3 -0.04 0.03 -0.09 -0.04 1.80 1.66 1hp3A12 ARG 15 HG2 -0.01 0.01 0.01 -0.04 1.67 1.63 1hp3A12 ARG 15 HG3 -0.02 0.07 0.06 -0.04 1.67 1.74 1hp3A12 ARG 15 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 1hp3A12 ARG 15 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1hp3A12 ASP 16 H -0.15 0.11 -0.76 -0.55 8.40 7.05 1hp3A12 ASP 16 HA -0.35 0.11 0.43 -0.75 4.63 4.07 1hp3A12 ASP 16 HB2 -0.24 0.00 0.11 -0.04 2.71 2.54 1hp3A12 ASP 16 HB3 -0.66 -0.01 0.11 -0.04 2.70 2.09 1hp3A12 CYS 17 H -0.19 0.29 -0.62 -0.55 8.50 7.43 1hp3A12 CYS 17 HA -0.23 0.05 0.75 -0.75 4.58 4.39 1hp3A12 CYS 17 HB2 -0.09 0.24 0.09 -0.04 2.97 3.17 1hp3A12 CYS 17 HB3 -0.06 -0.10 0.27 -0.04 2.97 3.04 1hp3A12 CYS 18 H -0.02 0.08 0.18 -0.55 8.50 8.19 1hp3A12 CYS 18 HA 0.02 0.17 0.83 -0.75 4.58 4.85 1hp3A12 CYS 18 HB2 0.03 0.03 0.16 -0.04 2.97 3.15 1hp3A12 CYS 18 HB3 0.02 -0.10 0.26 -0.04 2.97 3.11 1hp3A12 GLU 19 H 0.01 0.13 0.30 -0.55 8.60 8.49 1hp3A12 GLU 19 HA -0.00 0.13 0.40 -0.75 4.29 4.07 1hp3A12 GLU 19 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 1hp3A12 GLU 19 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1hp3A12 GLU 19 HG2 0.00 0.04 0.06 -0.04 2.34 2.41 1hp3A12 GLU 19 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1hp3A12 LEU 20 H 0.01 0.02 -0.06 -0.55 8.37 7.79 1hp3A12 LEU 20 HA 0.00 0.08 0.34 -0.75 4.35 4.02 1hp3A12 LEU 20 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1hp3A12 LEU 20 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1hp3A12 LEU 20 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 1hp3A12 LEU 20 HD13 0.01 0.01 -0.12 -0.04 0.93 0.80 1hp3A12 LEU 20 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1hp3A12 THR 21 H -0.00 0.07 -0.98 -0.55 8.28 6.81 1hp3A12 THR 21 HA -0.01 0.19 0.70 -0.75 4.39 4.52 1hp3A12 THR 21 HB -0.02 -0.00 0.04 -0.04 4.32 4.29 1hp3A12 THR 21 HG23 -0.00 -0.01 -0.48 -0.04 1.22 0.69 1hp3A12 PRO 22 HA -0.03 0.20 0.54 -0.51 4.44 4.64 1hp3A12 PRO 22 HB2 -0.02 -0.07 0.09 -0.04 2.28 2.25 1hp3A12 PRO 22 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 1hp3A12 PRO 22 HG2 -0.01 -0.06 -0.06 -0.04 2.03 1.86 1hp3A12 PRO 22 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 1hp3A12 PRO 22 HD2 -0.01 0.04 0.28 -0.04 3.68 3.94 1hp3A12 PRO 22 HD3 -0.01 0.26 -0.06 -0.04 3.65 3.80 1hp3A12 VAL 23 H -0.03 0.33 -0.18 -0.55 8.24 7.82 1hp3A12 VAL 23 HA -0.03 0.10 0.89 -0.75 4.13 4.33 1hp3A12 VAL 23 HB -0.02 0.07 -0.01 -0.04 2.12 2.12 1hp3A12 VAL 23 HG13 -0.02 -0.06 -0.10 -0.04 0.97 0.76 1hp3A12 VAL 23 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.66 1hp3A12 CYS 24 H -0.03 0.14 -0.06 -0.55 8.50 8.00 1hp3A12 CYS 24 HA -0.04 0.30 0.62 -0.75 4.58 4.70 1hp3A12 CYS 24 HB2 -0.09 0.23 -0.45 -0.04 2.97 2.61 1hp3A12 CYS 24 HB3 -0.06 -0.21 -0.48 -0.04 2.97 2.18 1hp3A12 LYS 25 H -0.02 0.52 0.01 -0.55 8.42 8.37 1hp3A12 LYS 25 HA -0.02 0.12 0.91 -0.75 4.32 4.58 1hp3A12 LYS 25 HB2 -0.01 -0.00 -0.06 -0.04 1.87 1.75 1hp3A12 LYS 25 HB3 -0.01 0.09 0.01 -0.04 1.79 1.83 1hp3A12 LYS 25 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.33 1hp3A12 LYS 25 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1hp3A12 LYS 25 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 1hp3A12 LYS 25 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.59 1hp3A12 LYS 25 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1hp3A12 LYS 25 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1hp3A12 ARG 26 H -0.01 0.17 0.12 -0.55 8.46 8.19 1hp3A12 ARG 26 HA -0.00 0.03 0.30 -0.75 4.34 3.91 1hp3A12 ARG 26 HB2 -0.00 -0.07 -0.20 -0.04 1.90 1.59 1hp3A12 ARG 26 HB3 -0.00 0.18 0.10 -0.04 1.80 2.04 1hp3A12 ARG 26 HG2 0.00 0.02 0.13 -0.04 1.67 1.78 1hp3A12 ARG 26 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1hp3A12 ARG 26 HD2 0.00 0.01 -0.00 -0.04 3.22 3.18 1hp3A12 ARG 26 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1hp3A12 GLY 27 H -0.01 0.01 -0.56 -0.55 8.43 7.32 1hp3A12 GLY 27 HA2 -0.01 0.06 0.11 -0.51 4.01 3.66 1hp3A12 GLY 27 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1hp3A12 SER 28 H -0.01 0.19 -0.53 -0.55 8.46 7.56 1hp3A12 SER 28 HA 0.01 0.28 0.87 -0.75 4.49 4.89 1hp3A12 SER 28 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 1hp3A12 SER 28 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1hp3A12 CYS 29 H -0.00 0.15 -0.25 -0.55 8.50 7.85 1hp3A12 CYS 29 HA -0.04 0.19 0.55 -0.75 4.58 4.52 1hp3A12 CYS 29 HB2 0.00 0.00 0.15 -0.04 2.97 3.08 1hp3A12 CYS 29 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.94 1hp3A12 VAL 30 H -0.02 0.59 0.35 -0.55 8.24 8.61 1hp3A12 VAL 30 HA -0.01 0.12 0.65 -0.75 4.13 4.14 1hp3A12 VAL 30 HB -0.01 -0.07 0.02 -0.04 2.12 2.02 1hp3A12 VAL 30 HG13 -0.00 0.05 -0.20 -0.04 0.97 0.78 1hp3A12 VAL 30 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.84 1hp3A12 SER 31 H -0.00 0.16 0.09 -0.55 8.46 8.16 1hp3A12 SER 31 HA -0.01 0.18 0.82 -0.75 4.49 4.73 1hp3A12 SER 31 HB2 -0.00 0.01 0.27 -0.04 3.95 4.19 1hp3A12 SER 31 HB3 -0.00 0.12 0.20 -0.04 3.93 4.20 1hp3A12 SER 32 H -0.01 0.31 -0.71 -0.55 8.46 7.50 1hp3A12 SER 32 HA -0.01 0.13 0.16 -0.75 4.49 4.02 1hp3A12 SER 32 HB2 -0.00 0.26 0.04 -0.04 3.95 4.21 1hp3A12 SER 32 HB3 -0.01 -0.07 -0.23 -0.04 3.93 3.58