============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 5 1.040 -7.877 -2.654 -2.390 -99.200 -91.000 TRP6 5 1.020 -9.986 -3.789 -2.354 -99.200 -91.000 PHE 6 1.000 -1.853 -4.797 -5.092 -99.200 -91.000 HIS 13 0.900 8.194 -3.281 -3.417 -99.200 -91.000 TYR 26 0.840 2.814 -1.270 -5.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgkA12 VAL 1 HA 0.32 -0.07 0.19 -0.75 4.13 3.82 1bgkA12 VAL 1 HB 0.11 -0.03 0.02 -0.04 2.12 2.19 1bgkA12 VAL 1 HG13 0.04 -0.01 0.06 -0.04 0.97 1.02 1bgkA12 VAL 1 HG23 0.33 -0.00 -0.20 -0.04 0.95 1.03 1bgkA12 CYS 2 H 0.16 0.16 0.11 -0.55 8.50 8.38 1bgkA12 CYS 2 HA 0.11 0.22 0.87 -0.75 4.58 5.03 1bgkA12 CYS 2 HB2 0.05 0.06 -0.15 -0.04 2.97 2.88 1bgkA12 CYS 2 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.88 1bgkA12 ARG 3 H -0.01 0.14 0.11 -0.55 8.46 8.14 1bgkA12 ARG 3 HA -0.12 -0.04 0.24 -0.75 4.34 3.67 1bgkA12 ARG 3 HB2 -0.24 -0.16 0.24 -0.04 1.90 1.69 1bgkA12 ARG 3 HB3 -0.20 0.10 0.17 -0.04 1.80 1.82 1bgkA12 ARG 3 HG2 -0.69 -0.11 -0.57 -0.04 1.67 0.26 1bgkA12 ARG 3 HG3 -0.70 -0.01 0.07 -0.04 1.67 0.99 1bgkA12 ARG 3 HD2 -0.35 0.12 0.20 -0.04 3.22 3.15 1bgkA12 ARG 3 HD3 -1.12 -0.06 0.02 -0.04 3.22 2.01 1bgkA12 ASP 4 H -0.30 0.08 0.11 -0.55 8.40 7.73 1bgkA12 ASP 4 HA -0.16 0.11 0.83 -0.75 4.63 4.66 1bgkA12 ASP 4 HB2 -0.15 -0.09 0.18 -0.04 2.71 2.62 1bgkA12 ASP 4 HB3 -0.12 -0.19 0.12 -0.04 2.70 2.46 1bgkA12 TRP 5 H -0.21 0.01 0.19 -0.55 7.97 7.40 1bgkA12 TRP 5 HA -0.04 0.22 0.74 -0.75 4.62 4.79 1bgkA12 TRP 5 HB2 -0.44 -0.16 -0.03 -0.04 3.23 2.56 1bgkA12 TRP 5 HB3 0.01 -0.00 -0.03 -0.04 3.23 3.16 1bgkA12 TRP 5 HD1 -0.13 -0.13 -0.43 -0.04 7.22 6.48 1bgkA12 TRP 5 HE1 -0.03 0.03 -0.42 -0.04 10.20 9.73 1bgkA12 TRP 5 HE3 0.03 -0.06 0.05 -0.04 7.59 7.58 1bgkA12 TRP 5 HZ2 -0.01 -0.03 -0.08 -0.04 7.44 7.28 1bgkA12 TRP 5 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.08 1bgkA12 TRP 5 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1bgkA12 PHE 6 H -0.48 -0.06 0.07 -0.55 8.34 7.31 1bgkA12 PHE 6 HA 0.14 0.20 0.56 -0.75 4.62 4.76 1bgkA12 PHE 6 HB2 0.13 0.02 0.16 -0.04 3.15 3.43 1bgkA12 PHE 6 HB3 0.11 0.01 0.21 -0.04 3.06 3.35 1bgkA12 PHE 6 HD2 0.26 0.07 -0.21 -0.04 7.28 7.36 1bgkA12 PHE 6 HE2 0.22 0.03 -0.10 -0.04 7.38 7.50 1bgkA12 PHE 6 HZ 0.04 -0.05 -0.08 -0.04 7.32 7.20 1bgkA12 LYS 7 H 0.29 0.08 0.19 -0.55 8.42 8.42 1bgkA12 LYS 7 HA 0.08 0.28 0.67 -0.75 4.32 4.60 1bgkA12 LYS 7 HB2 0.10 0.10 0.18 -0.04 1.87 2.21 1bgkA12 LYS 7 HB3 0.08 -0.27 0.12 -0.04 1.79 1.68 1bgkA12 LYS 7 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 1bgkA12 LYS 7 HG3 0.04 0.03 0.16 -0.04 1.46 1.65 1bgkA12 LYS 7 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 1bgkA12 LYS 7 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1bgkA12 LYS 7 HE2 0.03 -0.00 0.04 -0.04 2.99 3.01 1bgkA12 LYS 7 HE3 0.03 0.05 0.01 -0.04 2.99 3.05 1bgkA12 GLU 8 H 0.02 0.27 0.16 -0.55 8.60 8.51 1bgkA12 GLU 8 HA -0.01 0.08 0.35 -0.75 4.29 3.95 1bgkA12 GLU 8 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1bgkA12 GLU 8 HB3 -0.02 0.05 0.05 -0.04 1.99 2.04 1bgkA12 GLU 8 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.30 1bgkA12 GLU 8 HG3 -0.04 0.03 0.08 -0.04 2.34 2.36 1bgkA12 THR 9 H 0.05 -0.00 -0.67 -0.55 8.28 7.10 1bgkA12 THR 9 HA 0.03 0.16 0.69 -0.75 4.39 4.52 1bgkA12 THR 9 HB 0.03 0.09 0.02 -0.04 4.32 4.43 1bgkA12 THR 9 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 1bgkA12 ALA 10 H 0.11 0.16 -0.05 -0.55 8.40 8.08 1bgkA12 ALA 10 HA 0.15 0.08 0.37 -0.75 4.34 4.18 1bgkA12 ALA 10 HB3 0.43 0.03 0.11 -0.04 1.41 1.93 1bgkA12 CYS 11 H 0.06 0.17 -0.90 -0.55 8.50 7.29 1bgkA12 CYS 11 HA -0.12 0.07 0.71 -0.75 4.58 4.49 1bgkA12 CYS 11 HB2 -0.02 0.14 0.07 -0.04 2.97 3.12 1bgkA12 CYS 11 HB3 -0.06 -0.11 0.15 -0.04 2.97 2.92 1bgkA12 ARG 12 H 0.02 0.17 0.04 -0.55 8.46 8.14 1bgkA12 ARG 12 HA -0.02 0.04 0.38 -0.75 4.34 3.98 1bgkA12 ARG 12 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 1bgkA12 ARG 12 HB3 0.03 -0.03 0.20 -0.04 1.80 1.96 1bgkA12 ARG 12 HG2 0.04 0.02 -0.38 -0.04 1.67 1.30 1bgkA12 ARG 12 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1bgkA12 ARG 12 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1bgkA12 ARG 12 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1bgkA12 HIS 13 H 0.09 0.36 -0.65 -0.55 8.41 7.66 1bgkA12 HIS 13 HA -0.03 0.10 0.30 -0.75 4.63 4.24 1bgkA12 HIS 13 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.19 1bgkA12 HIS 13 HB3 -0.06 0.22 0.07 -0.04 3.20 3.39 1bgkA12 HIS 13 HD2 0.00 0.04 -0.04 -0.04 6.97 6.93 1bgkA12 HIS 13 HE1 0.13 -0.03 -0.07 -0.04 7.75 7.73 1bgkA12 ALA 14 H -0.18 0.24 -0.08 -0.55 8.40 7.84 1bgkA12 ALA 14 HA -0.43 -0.12 0.34 -0.75 4.34 3.38 1bgkA12 ALA 14 HB3 -0.53 -0.01 0.01 -0.04 1.41 0.84 1bgkA12 LYS 15 H -0.12 0.39 -0.02 -0.55 8.42 8.11 1bgkA12 LYS 15 HA -0.07 -0.07 0.30 -0.75 4.32 3.73 1bgkA12 LYS 15 HB2 -0.06 -0.18 -0.19 -0.04 1.87 1.40 1bgkA12 LYS 15 HB3 -0.05 0.04 -0.02 -0.04 1.79 1.72 1bgkA12 LYS 15 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.32 1bgkA12 LYS 15 HG3 -0.03 0.11 -0.20 -0.04 1.46 1.30 1bgkA12 LYS 15 HD2 -0.03 -0.11 0.00 -0.04 1.69 1.51 1bgkA12 LYS 15 HD3 -0.03 -0.07 -0.14 -0.04 1.68 1.40 1bgkA12 LYS 15 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.83 1bgkA12 LYS 15 HE3 -0.02 0.08 0.17 -0.04 2.99 3.17 1bgkA12 SER 16 H -0.09 0.43 -0.59 -0.55 8.46 7.66 1bgkA12 SER 16 HA -0.05 0.06 0.61 -0.75 4.49 4.35 1bgkA12 SER 16 HB2 -0.03 0.20 0.19 -0.04 3.95 4.26 1bgkA12 SER 16 HB3 -0.04 -0.04 0.25 -0.04 3.93 4.06 1bgkA12 LEU 17 H -0.12 0.29 -0.43 -0.55 8.37 7.57 1bgkA12 LEU 17 HA -0.08 0.12 0.74 -0.75 4.35 4.38 1bgkA12 LEU 17 HB2 -0.20 -0.06 0.07 -0.04 1.64 1.42 1bgkA12 LEU 17 HB3 -0.40 0.36 -0.26 -0.04 1.64 1.29 1bgkA12 LEU 17 HG -0.26 -0.26 0.19 -0.04 1.64 1.28 1bgkA12 LEU 17 HD13 -0.06 -0.04 -0.26 -0.04 0.93 0.53 1bgkA12 LEU 17 HD23 -0.88 -0.02 -0.26 -0.04 0.89 -0.31 1bgkA12 GLY 18 H -0.12 0.34 0.24 -0.55 8.43 8.34 1bgkA12 GLY 18 HA2 -0.03 0.08 0.35 -0.51 4.01 3.89 1bgkA12 GLY 18 HA3 -0.03 0.18 0.61 -0.51 4.01 4.27 1bgkA12 ASN 19 H -0.08 0.20 0.10 -0.55 8.53 8.20 1bgkA12 ASN 19 HA 0.07 0.07 0.30 -0.75 4.76 4.45 1bgkA12 ASN 19 HB2 -0.04 0.02 -0.23 -0.04 2.88 2.59 1bgkA12 ASN 19 HB3 0.34 -0.03 0.01 -0.04 2.79 3.07 1bgkA12 ASN 19 HD21 -1.14 -0.05 -0.03 -0.04 7.03 5.77 1bgkA12 ASN 19 HD22 -0.27 0.08 -0.09 -0.04 7.74 7.41 1bgkA12 CYS 20 H -0.07 0.11 -0.67 -0.55 8.50 7.33 1bgkA12 CYS 20 HA -0.05 0.02 0.13 -0.75 4.58 3.92 1bgkA12 CYS 20 HB2 -0.04 0.04 0.03 -0.04 2.97 2.96 1bgkA12 CYS 20 HB3 -0.03 0.00 -0.03 -0.04 2.97 2.87 1bgkA12 ARG 21 H 0.01 0.13 -0.37 -0.55 8.46 7.67 1bgkA12 ARG 21 HA 0.03 0.18 0.83 -0.75 4.34 4.63 1bgkA12 ARG 21 HB2 0.01 -0.02 -0.13 -0.04 1.90 1.71 1bgkA12 ARG 21 HB3 0.01 0.00 -0.03 -0.04 1.80 1.75 1bgkA12 ARG 21 HG2 0.02 -0.03 0.13 -0.04 1.67 1.74 1bgkA12 ARG 21 HG3 0.02 0.05 0.13 -0.04 1.67 1.83 1bgkA12 ARG 21 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1bgkA12 ARG 21 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1bgkA12 THR 22 H 0.04 0.19 -0.13 -0.55 8.28 7.82 1bgkA12 THR 22 HA 0.03 0.21 0.83 -0.75 4.39 4.70 1bgkA12 THR 22 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1bgkA12 THR 22 HG23 0.01 -0.05 -0.06 -0.04 1.22 1.09 1bgkA12 SER 23 H 0.10 0.37 -0.04 -0.55 8.46 8.34 1bgkA12 SER 23 HA 0.08 0.25 0.95 -0.75 4.49 5.01 1bgkA12 SER 23 HB2 0.33 0.07 0.00 -0.04 3.95 4.32 1bgkA12 SER 23 HB3 0.18 -0.12 -0.01 -0.04 3.93 3.94 1bgkA12 GLN 24 H 0.04 0.14 0.06 -0.55 8.47 8.16 1bgkA12 GLN 24 HA 0.04 0.23 0.45 -0.75 4.36 4.33 1bgkA12 GLN 24 HB2 0.01 -0.05 0.19 -0.04 2.15 2.26 1bgkA12 GLN 24 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1bgkA12 GLN 24 HG2 0.01 0.06 -0.00 -0.04 2.40 2.43 1bgkA12 GLN 24 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 1bgkA12 GLN 24 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1bgkA12 GLN 24 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1bgkA12 LYS 25 H 0.03 0.12 0.04 -0.55 8.42 8.06 1bgkA12 LYS 25 HA 0.05 0.13 0.35 -0.75 4.32 4.08 1bgkA12 LYS 25 HB2 0.07 0.05 0.14 -0.04 1.87 2.08 1bgkA12 LYS 25 HB3 0.23 -0.08 0.05 -0.04 1.79 1.94 1bgkA12 LYS 25 HG2 0.31 -0.05 -0.08 -0.04 1.46 1.60 1bgkA12 LYS 25 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 1bgkA12 LYS 25 HD2 0.10 -0.01 0.02 -0.04 1.69 1.75 1bgkA12 LYS 25 HD3 0.33 0.01 -0.03 -0.04 1.68 1.95 1bgkA12 LYS 25 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 1bgkA12 LYS 25 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1bgkA12 TYR 26 H 0.18 0.05 -0.25 -0.55 8.29 7.72 1bgkA12 TYR 26 HA 0.08 -0.06 0.11 -0.75 4.56 3.93 1bgkA12 TYR 26 HB2 0.10 -0.13 -0.12 -0.04 3.06 2.86 1bgkA12 TYR 26 HB3 0.07 0.16 -0.24 -0.04 2.98 2.93 1bgkA12 TYR 26 HD2 0.24 -0.04 -0.09 -0.04 7.15 7.23 1bgkA12 TYR 26 HE2 0.34 -0.00 -0.05 -0.04 6.85 7.10 1bgkA12 ARG 27 H 0.15 0.38 -0.57 -0.55 8.46 7.86 1bgkA12 ARG 27 HA 0.05 0.33 0.48 -0.75 4.34 4.44 1bgkA12 ARG 27 HB2 0.04 -0.01 0.25 -0.04 1.90 2.13 1bgkA12 ARG 27 HB3 0.07 0.07 0.12 -0.04 1.80 2.01 1bgkA12 ARG 27 HG2 0.06 0.25 0.23 -0.04 1.67 2.16 1bgkA12 ARG 27 HG3 0.05 0.01 -0.17 -0.04 1.67 1.52 1bgkA12 ARG 27 HD2 0.03 0.03 0.01 -0.04 3.22 3.26 1bgkA12 ARG 27 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 1bgkA12 ALA 28 H 0.08 0.41 -0.09 -0.55 8.40 8.26 1bgkA12 ALA 28 HA 0.09 0.02 0.36 -0.75 4.34 4.06 1bgkA12 ALA 28 HB3 0.10 -0.04 0.15 -0.04 1.41 1.58 1bgkA12 ASN 29 H 0.10 0.23 -0.05 -0.55 8.53 8.27 1bgkA12 ASN 29 HA 0.13 0.08 0.26 -0.75 4.76 4.48 1bgkA12 ASN 29 HB2 -0.71 -0.47 0.14 -0.04 2.88 1.80 1bgkA12 ASN 29 HB3 -0.25 0.10 -0.04 -0.04 2.79 2.56 1bgkA12 ASN 29 HD21 0.45 0.02 -0.25 -0.04 7.03 7.21 1bgkA12 ASN 29 HD22 -0.43 -0.14 -0.36 -0.04 7.74 6.77 1bgkA12 CYS 30 H 0.02 0.53 -1.21 -0.55 8.50 7.29 1bgkA12 CYS 30 HA -0.06 -0.05 0.94 -0.75 4.58 4.65 1bgkA12 CYS 30 HB2 -0.05 0.36 0.13 -0.04 2.97 3.37 1bgkA12 CYS 30 HB3 -0.10 -0.18 0.22 -0.04 2.97 2.88 1bgkA12 ALA 31 H -0.03 0.38 -0.29 -0.55 8.40 7.91 1bgkA12 ALA 31 HA -0.01 0.19 0.81 -0.75 4.34 4.58 1bgkA12 ALA 31 HB3 0.01 0.09 0.12 -0.04 1.41 1.59 1bgkA12 LYS 32 H -0.05 0.10 -0.21 -0.55 8.42 7.69 1bgkA12 LYS 32 HA -0.04 0.19 0.58 -0.75 4.32 4.29 1bgkA12 LYS 32 HB2 -0.06 0.08 0.05 -0.04 1.87 1.90 1bgkA12 LYS 32 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 1bgkA12 LYS 32 HG2 -0.06 -0.15 0.08 -0.04 1.46 1.30 1bgkA12 LYS 32 HG3 -0.04 0.15 -0.31 -0.04 1.46 1.21 1bgkA12 LYS 32 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 1bgkA12 LYS 32 HD3 -0.06 -0.04 0.08 -0.04 1.68 1.62 1bgkA12 LYS 32 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 1bgkA12 LYS 32 HE3 -0.03 0.14 0.12 -0.04 2.99 3.18 1bgkA12 THR 33 H -0.04 -0.07 -0.19 -0.55 8.28 7.42 1bgkA12 THR 33 HA -0.03 0.13 0.42 -0.75 4.39 4.15 1bgkA12 THR 33 HB -0.05 0.09 0.00 -0.04 4.32 4.32 1bgkA12 THR 33 HG23 -0.04 0.08 -0.11 -0.04 1.22 1.11 1bgkA12 CYS 34 H -0.03 0.14 -0.26 -0.55 8.50 7.81 1bgkA12 CYS 34 HA -0.02 0.21 0.83 -0.75 4.58 4.84 1bgkA12 CYS 34 HB2 -0.03 0.02 0.12 -0.04 2.97 3.03 1bgkA12 CYS 34 HB3 -0.01 0.04 -0.03 -0.04 2.97 2.93 1bgkA12 GLU 35 H -0.02 -0.08 -0.61 -0.55 8.60 7.34 1bgkA12 GLU 35 HA -0.02 0.10 0.39 -0.75 4.29 4.01 1bgkA12 GLU 35 HB2 -0.01 0.25 -0.09 -0.04 2.09 2.20 1bgkA12 GLU 35 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.08 1bgkA12 GLU 35 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1bgkA12 GLU 35 HG3 -0.02 -0.02 -0.39 -0.04 2.34 1.87 1bgkA12 LEU 36 H -0.01 0.07 0.12 -0.55 8.37 8.00 1bgkA12 LEU 36 HA 0.00 0.12 0.54 -0.75 4.35 4.26 1bgkA12 LEU 36 HB2 0.01 -0.03 0.18 -0.04 1.64 1.77 1bgkA12 LEU 36 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1bgkA12 LEU 36 HG -0.00 -0.11 -0.12 -0.04 1.64 1.36 1bgkA12 LEU 36 HD13 0.02 -0.02 0.16 -0.04 0.93 1.04 1bgkA12 LEU 36 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1bgkA12 CYS 37 H -0.01 0.23 -0.11 -0.55 8.50 8.06 1bgkA12 CYS 37 HA 0.01 0.22 0.53 -0.75 4.58 4.59 1bgkA12 CYS 37 HB2 -0.02 -0.12 0.03 -0.04 2.97 2.83 1bgkA12 CYS 37 HB3 -0.03 0.06 -0.01 -0.04 2.97 2.94