============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 13 0.900 -2.511 6.550 5.121 -99.200 -91.000 HIS 19 0.900 -0.606 -5.876 -2.285 -99.200 -91.000 TYR 29 0.840 3.289 1.548 6.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA6 ALA 1 HA -0.02 0.02 0.12 -0.75 4.34 3.71 1l4vA6 ALA 1 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.35 1l4vA6 THR 2 H -0.01 0.15 0.09 -0.55 8.28 7.96 1l4vA6 THR 2 HA -0.02 -0.09 0.37 -0.75 4.39 3.89 1l4vA6 THR 2 HB -0.02 0.20 0.19 -0.04 4.32 4.65 1l4vA6 THR 2 HG23 -0.01 -0.01 0.13 -0.04 1.22 1.29 1l4vA6 CYS 3 H -0.03 0.21 0.06 -0.55 8.50 8.19 1l4vA6 CYS 3 HA -0.01 0.13 0.92 -0.75 4.58 4.87 1l4vA6 CYS 3 HB2 -0.03 0.02 0.03 -0.04 2.97 2.96 1l4vA6 CYS 3 HB3 -0.01 -0.06 0.04 -0.04 2.97 2.90 1l4vA6 ASP 4 H -0.01 0.14 0.23 -0.55 8.40 8.22 1l4vA6 ASP 4 HA -0.02 0.17 0.43 -0.75 4.63 4.46 1l4vA6 ASP 4 HB2 -0.02 0.17 -0.41 -0.04 2.71 2.41 1l4vA6 ASP 4 HB3 -0.01 -0.05 -0.13 -0.04 2.70 2.47 1l4vA6 LEU 5 H -0.01 0.24 0.04 -0.55 8.37 8.09 1l4vA6 LEU 5 HA -0.01 0.10 0.91 -0.75 4.35 4.60 1l4vA6 LEU 5 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1l4vA6 LEU 5 HB3 -0.01 0.07 0.24 -0.04 1.64 1.91 1l4vA6 LEU 5 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 1l4vA6 LEU 5 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1l4vA6 LEU 5 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1l4vA6 LEU 6 H -0.01 0.06 -0.17 -0.55 8.37 7.71 1l4vA6 LEU 6 HA -0.00 0.24 0.79 -0.75 4.35 4.62 1l4vA6 LEU 6 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.58 1l4vA6 LEU 6 HB3 -0.00 -0.17 0.13 -0.04 1.64 1.56 1l4vA6 LEU 6 HG -0.00 0.06 -0.20 -0.04 1.64 1.45 1l4vA6 LEU 6 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1l4vA6 LEU 6 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 1l4vA6 SER 7 H -0.00 0.07 -0.03 -0.55 8.46 7.95 1l4vA6 SER 7 HA -0.00 0.13 0.58 -0.75 4.49 4.45 1l4vA6 SER 7 HB2 -0.00 -0.05 -0.12 -0.04 3.95 3.74 1l4vA6 SER 7 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 1l4vA6 GLY 8 H -0.00 0.16 0.03 -0.55 8.43 8.08 1l4vA6 GLY 8 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1l4vA6 GLY 8 HA3 0.00 0.14 0.38 -0.51 4.01 4.03 1l4vA6 THR 9 H -0.00 -0.11 -0.25 -0.55 8.28 7.37 1l4vA6 THR 9 HA -0.00 0.16 0.33 -0.75 4.39 4.13 1l4vA6 THR 9 HB -0.00 -0.14 0.26 -0.04 4.32 4.40 1l4vA6 THR 9 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 1l4vA6 GLY 10 H 0.00 -0.09 0.11 -0.55 8.43 7.91 1l4vA6 GLY 10 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 1l4vA6 GLY 10 HA3 0.01 0.20 0.64 -0.51 4.01 4.36 1l4vA6 ILE 11 H 0.00 -0.13 0.20 -0.55 8.25 7.77 1l4vA6 ILE 11 HA 0.01 -0.07 0.42 -0.75 4.18 3.78 1l4vA6 ILE 11 HB -0.01 -0.06 0.26 -0.04 1.89 2.04 1l4vA6 ILE 11 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1l4vA6 ILE 11 HG13 -0.01 -0.10 0.11 -0.04 1.21 1.17 1l4vA6 ILE 11 HG23 0.00 0.01 0.02 -0.04 0.93 0.91 1l4vA6 ILE 11 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.77 1l4vA6 ASN 12 H 0.03 -0.18 0.30 -0.55 8.53 8.14 1l4vA6 ASN 12 HA 0.04 0.19 0.45 -0.75 4.76 4.69 1l4vA6 ASN 12 HB2 0.03 0.32 -0.33 -0.04 2.88 2.85 1l4vA6 ASN 12 HB3 0.04 -0.17 0.09 -0.04 2.79 2.71 1l4vA6 ASN 12 HD21 0.05 -0.06 0.18 -0.04 7.03 7.16 1l4vA6 ASN 12 HD22 0.03 0.02 0.07 -0.04 7.74 7.82 1l4vA6 HIS 13 H 0.06 -0.02 0.24 -0.55 8.41 8.15 1l4vA6 HIS 13 HA 0.02 0.02 0.45 -0.75 4.63 4.37 1l4vA6 HIS 13 HB2 0.02 -0.03 -0.32 -0.04 3.26 2.88 1l4vA6 HIS 13 HB3 0.02 0.21 0.16 -0.04 3.20 3.54 1l4vA6 HIS 13 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 1l4vA6 HIS 13 HE1 0.12 0.01 0.06 -0.04 7.75 7.89 1l4vA6 SER 14 H 0.09 -0.12 -1.15 -0.55 8.46 6.73 1l4vA6 SER 14 HA 0.05 0.21 0.79 -0.75 4.49 4.79 1l4vA6 SER 14 HB2 0.03 0.14 -0.05 -0.04 3.95 4.03 1l4vA6 SER 14 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 1l4vA6 ALA 15 H 0.06 -0.15 -0.06 -0.55 8.40 7.71 1l4vA6 ALA 15 HA 0.04 0.17 0.32 -0.75 4.34 4.12 1l4vA6 ALA 15 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 1l4vA6 CYS 16 H 0.05 0.02 -0.30 -0.55 8.50 7.72 1l4vA6 CYS 16 HA 0.15 0.14 0.25 -0.75 4.58 4.37 1l4vA6 CYS 16 HB2 0.05 -0.11 -0.22 -0.04 2.97 2.65 1l4vA6 CYS 16 HB3 0.03 0.08 -0.26 -0.04 2.97 2.78 1l4vA6 ALA 17 H 0.03 0.10 -0.44 -0.55 8.40 7.54 1l4vA6 ALA 17 HA -0.06 -0.06 0.14 -0.75 4.34 3.61 1l4vA6 ALA 17 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 1l4vA6 ALA 18 H -0.01 0.24 -1.27 -0.55 8.40 6.81 1l4vA6 ALA 18 HA -0.01 0.06 0.52 -0.75 4.34 4.15 1l4vA6 ALA 18 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1l4vA6 HIS 19 H 0.07 0.44 0.16 -0.55 8.41 8.54 1l4vA6 HIS 19 HA 0.01 0.05 0.39 -0.75 4.63 4.32 1l4vA6 HIS 19 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 1l4vA6 HIS 19 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 1l4vA6 HIS 19 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.87 1l4vA6 HIS 19 HE1 0.01 0.00 -0.16 -0.04 7.75 7.56 1l4vA6 CYS 20 H -0.60 0.68 -0.34 -0.55 8.50 7.69 1l4vA6 CYS 20 HA -0.38 0.02 0.18 -0.75 4.58 3.65 1l4vA6 CYS 20 HB2 -0.35 0.09 -0.29 -0.04 2.97 2.38 1l4vA6 CYS 20 HB3 -0.15 0.08 -0.18 -0.04 2.97 2.67 1l4vA6 LEU 21 H -0.10 0.46 -0.44 -0.55 8.37 7.74 1l4vA6 LEU 21 HA -0.03 0.01 0.21 -0.75 4.35 3.79 1l4vA6 LEU 21 HB2 -0.03 0.26 0.24 -0.04 1.64 2.07 1l4vA6 LEU 21 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 1l4vA6 LEU 21 HG -0.02 -0.05 -0.07 -0.04 1.64 1.46 1l4vA6 LEU 21 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1l4vA6 LEU 21 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1l4vA6 LEU 22 H 0.00 0.40 -0.11 -0.55 8.37 8.12 1l4vA6 LEU 22 HA 0.02 0.01 0.33 -0.75 4.35 3.95 1l4vA6 LEU 22 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 1l4vA6 LEU 22 HB3 0.04 0.05 0.14 -0.04 1.64 1.82 1l4vA6 LEU 22 HG 0.09 0.17 -0.17 -0.04 1.64 1.69 1l4vA6 LEU 22 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1l4vA6 LEU 22 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.85 1l4vA6 ARG 23 H 0.04 0.51 -0.49 -0.55 8.46 7.97 1l4vA6 ARG 23 HA 0.06 -0.02 0.43 -0.75 4.34 4.06 1l4vA6 ARG 23 HB2 0.14 0.13 0.06 -0.04 1.90 2.18 1l4vA6 ARG 23 HB3 0.08 -0.06 -0.11 -0.04 1.80 1.66 1l4vA6 ARG 23 HG2 0.16 -0.02 -0.04 -0.04 1.67 1.73 1l4vA6 ARG 23 HG3 0.26 -0.11 -0.08 -0.04 1.67 1.70 1l4vA6 ARG 23 HD2 0.06 0.07 0.11 -0.04 3.22 3.42 1l4vA6 ARG 23 HD3 0.05 -0.01 0.04 -0.04 3.22 3.26 1l4vA6 GLY 24 H 0.01 0.51 -0.31 -0.55 8.43 8.09 1l4vA6 GLY 24 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1l4vA6 GLY 24 HA3 0.01 0.08 0.86 -0.51 4.01 4.45 1l4vA6 ASN 25 H -0.01 0.34 0.16 -0.55 8.53 8.47 1l4vA6 ASN 25 HA -0.00 0.17 0.76 -0.75 4.76 4.94 1l4vA6 ASN 25 HB2 -0.04 0.21 -0.12 -0.04 2.88 2.89 1l4vA6 ASN 25 HB3 -0.04 -0.15 -0.12 -0.04 2.79 2.44 1l4vA6 ASN 25 HD21 0.01 0.12 -0.22 -0.04 7.03 6.90 1l4vA6 ASN 25 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.53 1l4vA6 ARG 26 H -0.01 0.18 0.27 -0.55 8.46 8.34 1l4vA6 ARG 26 HA -0.01 0.23 0.90 -0.75 4.34 4.70 1l4vA6 ARG 26 HB2 -0.01 0.07 0.01 -0.04 1.90 1.93 1l4vA6 ARG 26 HB3 -0.01 -0.16 0.14 -0.04 1.80 1.72 1l4vA6 ARG 26 HG2 -0.01 0.00 0.03 -0.04 1.67 1.64 1l4vA6 ARG 26 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 1l4vA6 ARG 26 HD2 -0.01 0.00 0.18 -0.04 3.22 3.34 1l4vA6 ARG 26 HD3 -0.01 0.06 0.09 -0.04 3.22 3.32 1l4vA6 GLY 27 H -0.02 -0.03 0.24 -0.55 8.43 8.07 1l4vA6 GLY 27 HA2 -0.03 0.04 0.39 -0.51 4.01 3.90 1l4vA6 GLY 27 HA3 -0.02 0.12 0.51 -0.51 4.01 4.11 1l4vA6 GLY 28 H 0.01 0.29 0.25 -0.55 8.43 8.44 1l4vA6 GLY 28 HA2 0.12 0.18 0.45 -0.51 4.01 4.26 1l4vA6 GLY 28 HA3 0.02 -0.09 0.16 -0.51 4.01 3.59 1l4vA6 TYR 29 H 0.24 0.80 0.27 -0.55 8.29 9.05 1l4vA6 TYR 29 HA 0.07 -0.01 0.48 -0.75 4.56 4.34 1l4vA6 TYR 29 HB2 0.11 0.04 0.08 -0.04 3.06 3.25 1l4vA6 TYR 29 HB3 0.03 0.12 -0.38 -0.04 2.98 2.71 1l4vA6 TYR 29 HD2 0.05 0.06 -0.08 -0.04 7.15 7.14 1l4vA6 TYR 29 HE2 0.02 0.02 -0.06 -0.04 6.85 6.80 1l4vA6 CYS 30 H 0.06 0.12 0.11 -0.55 8.50 8.24 1l4vA6 CYS 30 HA -0.23 0.16 0.79 -0.75 4.58 4.56 1l4vA6 CYS 30 HB2 -0.04 -0.14 0.21 -0.04 2.97 2.96 1l4vA6 CYS 30 HB3 -0.11 0.14 0.02 -0.04 2.97 2.99 1l4vA6 ASN 31 H -0.48 0.32 0.34 -0.55 8.53 8.16 1l4vA6 ASN 31 HA -0.19 0.19 0.64 -0.75 4.76 4.64 1l4vA6 ASN 31 HB2 -0.03 -0.00 0.11 -0.04 2.88 2.92 1l4vA6 ASN 31 HB3 -0.77 0.09 0.08 -0.04 2.79 2.16 1l4vA6 ASN 31 HD21 0.00 -0.11 0.08 -0.04 7.03 6.97 1l4vA6 ASN 31 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.60 1l4vA6 GLY 32 H -0.03 0.17 0.10 -0.55 8.43 8.13 1l4vA6 GLY 32 HA2 -0.01 0.06 0.42 -0.51 4.01 3.97 1l4vA6 GLY 32 HA3 -0.04 0.00 0.43 -0.51 4.01 3.90 1l4vA6 LYS 33 H -0.06 0.43 0.49 -0.55 8.42 8.73 1l4vA6 LYS 33 HA -0.05 0.09 0.40 -0.75 4.32 4.00 1l4vA6 LYS 33 HB2 -0.03 0.21 0.03 -0.04 1.87 2.04 1l4vA6 LYS 33 HB3 -0.03 -0.14 -0.09 -0.04 1.79 1.49 1l4vA6 LYS 33 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 1l4vA6 LYS 33 HG3 -0.03 0.02 -0.26 -0.04 1.46 1.14 1l4vA6 LYS 33 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 1l4vA6 LYS 33 HD3 -0.03 0.04 0.07 -0.04 1.68 1.73 1l4vA6 LYS 33 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1l4vA6 LYS 33 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1l4vA6 ALA 34 H -0.04 0.10 0.16 -0.55 8.40 8.08 1l4vA6 ALA 34 HA -0.04 0.23 0.97 -0.75 4.34 4.75 1l4vA6 ALA 34 HB3 -0.03 -0.03 0.17 -0.04 1.41 1.48 1l4vA6 VAL 35 H -0.07 0.34 0.06 -0.55 8.24 8.01 1l4vA6 VAL 35 HA -0.04 0.17 0.95 -0.75 4.13 4.46 1l4vA6 VAL 35 HB -0.09 0.01 0.02 -0.04 2.12 2.01 1l4vA6 VAL 35 HG13 -0.04 0.04 -0.13 -0.04 0.97 0.80 1l4vA6 VAL 35 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.76 1l4vA6 CYS 36 H -0.03 0.21 0.05 -0.55 8.50 8.18 1l4vA6 CYS 36 HA -0.08 -0.00 0.65 -0.75 4.58 4.40 1l4vA6 CYS 36 HB2 -0.00 0.17 -0.20 -0.04 2.97 2.89 1l4vA6 CYS 36 HB3 0.01 0.05 -0.02 -0.04 2.97 2.98 1l4vA6 VAL 37 H -0.13 0.36 0.21 -0.55 8.24 8.13 1l4vA6 VAL 37 HA 0.03 0.13 0.90 -0.75 4.13 4.44 1l4vA6 VAL 37 HB -0.09 0.06 0.19 -0.04 2.12 2.24 1l4vA6 VAL 37 HG13 0.10 0.06 -0.01 -0.04 0.97 1.08 1l4vA6 VAL 37 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 1l4vA6 CYS 38 H 0.07 0.14 0.09 -0.55 8.50 8.25 1l4vA6 CYS 38 HA 0.05 -0.03 0.56 -0.75 4.58 4.40 1l4vA6 CYS 38 HB2 0.07 0.02 0.09 -0.04 2.97 3.10 1l4vA6 CYS 38 HB3 0.03 0.01 0.04 -0.04 2.97 3.01 1l4vA6 ARG 39 H 0.02 0.22 0.20 -0.55 8.46 8.34 1l4vA6 ARG 39 HA 0.03 -0.00 0.46 -0.75 4.34 4.07 1l4vA6 ARG 39 HB2 0.05 0.16 -0.40 -0.04 1.90 1.67 1l4vA6 ARG 39 HB3 -0.00 -0.05 -0.34 -0.04 1.80 1.37 1l4vA6 ARG 39 HG2 -0.03 -0.08 -0.26 -0.04 1.67 1.26 1l4vA6 ARG 39 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 1l4vA6 ARG 39 HD2 -0.09 -0.01 -0.17 -0.04 3.22 2.90 1l4vA6 ARG 39 HD3 -0.10 0.00 -0.10 -0.04 3.22 2.99 1l4vA6 ASN 40 H 0.01 0.19 0.03 -0.55 8.53 8.21 1l4vA6 ASN 40 HA -0.01 -0.00 0.65 -0.75 4.76 4.65 1l4vA6 ASN 40 HB2 0.01 0.01 0.04 -0.04 2.88 2.89 1l4vA6 ASN 40 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 1l4vA6 ASN 40 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.07 1l4vA6 ASN 40 HD22 0.00 -0.07 0.06 -0.04 7.74 7.69