============================================================================= 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 25 0.900 47.677 -10.355 4.532 -99.200 -91.000 TRP 29 1.040 51.324 -6.382 2.648 -99.200 -91.000 TRP6 29 1.020 51.382 -5.715 4.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pb5A14 GLU 1 HA -0.04 -0.03 0.16 -0.75 4.29 3.63 1pb5A14 GLU 1 HB2 -0.03 0.01 0.01 -0.04 2.09 2.05 1pb5A14 GLU 1 HB3 -0.04 -0.02 -0.17 -0.04 1.99 1.72 1pb5A14 GLU 1 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1pb5A14 GLU 1 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 1pb5A14 GLU 2 H -0.08 0.19 0.02 -0.55 8.60 8.18 1pb5A14 GLU 2 HA -0.12 0.08 0.99 -0.75 4.29 4.49 1pb5A14 GLU 2 HB2 -0.28 -0.03 0.06 -0.04 2.09 1.80 1pb5A14 GLU 2 HB3 -0.21 0.00 -0.04 -0.04 1.99 1.71 1pb5A14 GLU 2 HG2 -0.15 0.01 0.02 -0.04 2.34 2.18 1pb5A14 GLU 2 HG3 -0.12 0.02 0.21 -0.04 2.34 2.41 1pb5A14 ALA 3 H -0.09 0.12 0.03 -0.55 8.40 7.92 1pb5A14 ALA 3 HA -0.08 0.22 0.78 -0.75 4.34 4.50 1pb5A14 ALA 3 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 1pb5A14 CYS 4 H -0.11 -0.14 0.00 -0.55 8.50 7.70 1pb5A14 CYS 4 HA -0.10 -0.16 0.24 -0.75 4.58 3.81 1pb5A14 CYS 4 HB2 -0.09 0.33 -0.08 -0.04 2.97 3.08 1pb5A14 CYS 4 HB3 -0.06 0.28 0.08 -0.04 2.97 3.23 1pb5A14 GLU 5 H -0.06 0.07 0.12 -0.55 8.60 8.19 1pb5A14 GLU 5 HA -0.03 0.32 0.87 -0.75 4.29 4.69 1pb5A14 GLU 5 HB2 -0.03 0.04 0.17 -0.04 2.09 2.24 1pb5A14 GLU 5 HB3 -0.04 0.03 -0.06 -0.04 1.99 1.88 1pb5A14 GLU 5 HG2 -0.03 0.00 -0.14 -0.04 2.34 2.13 1pb5A14 GLU 5 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1pb5A14 LEU 6 H -0.04 0.10 -0.06 -0.55 8.37 7.82 1pb5A14 LEU 6 HA -0.02 0.31 0.96 -0.75 4.35 4.85 1pb5A14 LEU 6 HB2 -0.03 -0.01 0.17 -0.04 1.64 1.73 1pb5A14 LEU 6 HB3 -0.02 -0.20 0.08 -0.04 1.64 1.45 1pb5A14 LEU 6 HG -0.02 0.03 -0.28 -0.04 1.64 1.33 1pb5A14 LEU 6 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1pb5A14 LEU 6 HD23 -0.01 0.04 0.08 -0.04 0.89 0.96 1pb5A14 PRO 7 HA -0.02 0.16 0.39 -0.51 4.44 4.46 1pb5A14 PRO 7 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 1pb5A14 PRO 7 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 1pb5A14 PRO 7 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 1pb5A14 PRO 7 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1pb5A14 PRO 7 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1pb5A14 PRO 7 HD3 -0.02 0.30 0.02 -0.04 3.65 3.91 1pb5A14 GLU 8 H -0.01 0.04 -0.55 -0.55 8.60 7.53 1pb5A14 GLU 8 HA -0.00 0.19 0.51 -0.75 4.29 4.23 1pb5A14 GLU 8 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.06 1pb5A14 GLU 8 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 1pb5A14 GLU 8 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1pb5A14 GLU 8 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1pb5A14 CYS 9 H -0.01 0.24 -0.15 -0.55 8.50 8.03 1pb5A14 CYS 9 HA -0.00 -0.03 0.22 -0.75 4.58 4.01 1pb5A14 CYS 9 HB2 -0.03 0.20 0.06 -0.04 2.97 3.17 1pb5A14 CYS 9 HB3 -0.02 -0.04 0.03 -0.04 2.97 2.91 1pb5A14 GLN 10 H -0.01 0.14 -0.83 -0.55 8.47 7.22 1pb5A14 GLN 10 HA -0.01 0.08 0.34 -0.75 4.36 4.02 1pb5A14 GLN 10 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1pb5A14 GLN 10 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1pb5A14 GLN 10 HG2 -0.01 0.01 0.07 -0.04 2.40 2.43 1pb5A14 GLN 10 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1pb5A14 GLN 10 HE21 -0.00 0.02 0.10 -0.04 6.97 7.05 1pb5A14 GLN 10 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1pb5A14 GLU 11 H -0.00 0.38 -0.19 -0.55 8.60 8.24 1pb5A14 GLU 11 HA 0.00 0.27 0.90 -0.75 4.29 4.71 1pb5A14 GLU 11 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1pb5A14 GLU 11 HB3 0.00 0.00 0.03 -0.04 1.99 1.99 1pb5A14 GLU 11 HG2 -0.00 -0.06 -0.18 -0.04 2.34 2.05 1pb5A14 GLU 11 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1pb5A14 ASP 12 H 0.00 0.73 0.18 -0.55 8.40 8.77 1pb5A14 ASP 12 HA 0.01 0.09 0.35 -0.75 4.63 4.33 1pb5A14 ASP 12 HB2 0.00 0.09 -0.45 -0.04 2.71 2.31 1pb5A14 ASP 12 HB3 0.01 -0.13 -0.16 -0.04 2.70 2.39 1pb5A14 ALA 13 H 0.01 0.29 -0.63 -0.55 8.40 7.52 1pb5A14 ALA 13 HA 0.03 -0.01 0.47 -0.75 4.34 4.08 1pb5A14 ALA 13 HB3 0.02 -0.02 -0.22 -0.04 1.41 1.14 1pb5A14 GLY 14 H 0.04 0.40 0.09 -0.55 8.43 8.41 1pb5A14 GLY 14 HA2 0.03 0.05 0.21 -0.51 4.01 3.78 1pb5A14 GLY 14 HA3 0.03 0.14 0.39 -0.51 4.01 4.06 1pb5A14 ASN 15 H 0.02 0.01 -0.16 -0.55 8.53 7.86 1pb5A14 ASN 15 HA 0.01 0.29 0.78 -0.75 4.76 5.09 1pb5A14 ASN 15 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1pb5A14 ASN 15 HB3 0.01 0.23 -0.19 -0.04 2.79 2.80 1pb5A14 ASN 15 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1pb5A14 ASN 15 HD22 0.01 -0.09 0.04 -0.04 7.74 7.66 1pb5A14 LYS 16 H 0.02 0.06 -0.17 -0.55 8.42 7.77 1pb5A14 LYS 16 HA 0.01 0.10 0.30 -0.75 4.32 3.98 1pb5A14 LYS 16 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 1pb5A14 LYS 16 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 1pb5A14 LYS 16 HG2 0.01 0.03 -0.80 -0.04 1.46 0.66 1pb5A14 LYS 16 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.28 1pb5A14 LYS 16 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 1pb5A14 LYS 16 HD3 0.01 -0.01 -0.34 -0.04 1.68 1.29 1pb5A14 LYS 16 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1pb5A14 LYS 16 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1pb5A14 VAL 17 H 0.02 -0.18 -0.64 -0.55 8.24 6.88 1pb5A14 VAL 17 HA 0.01 0.25 0.67 -0.75 4.13 4.30 1pb5A14 VAL 17 HB 0.02 -0.10 0.04 -0.04 2.12 2.03 1pb5A14 VAL 17 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 1pb5A14 VAL 17 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 1pb5A14 CYS 18 H 0.02 0.16 -0.04 -0.55 8.50 8.09 1pb5A14 CYS 18 HA 0.03 -0.08 0.23 -0.75 4.58 4.01 1pb5A14 CYS 18 HB2 0.02 0.38 -0.22 -0.04 2.97 3.11 1pb5A14 CYS 18 HB3 0.02 -0.03 0.02 -0.04 2.97 2.94 1pb5A14 SER 19 H 0.04 0.15 0.01 -0.55 8.46 8.11 1pb5A14 SER 19 HA 0.03 0.23 0.95 -0.75 4.49 4.94 1pb5A14 SER 19 HB2 0.02 -0.15 -0.02 -0.04 3.95 3.75 1pb5A14 SER 19 HB3 0.02 0.16 -0.00 -0.04 3.93 4.06 1pb5A14 LEU 20 H 0.03 0.34 0.10 -0.55 8.37 8.30 1pb5A14 LEU 20 HA 0.07 0.12 0.47 -0.75 4.35 4.26 1pb5A14 LEU 20 HB2 0.03 0.00 0.11 -0.04 1.64 1.75 1pb5A14 LEU 20 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 1pb5A14 LEU 20 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 1pb5A14 LEU 20 HD13 0.02 0.03 0.01 -0.04 0.93 0.96 1pb5A14 LEU 20 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1pb5A14 GLN 21 H 0.02 0.12 -0.12 -0.55 8.47 7.95 1pb5A14 GLN 21 HA 0.01 0.17 0.37 -0.75 4.36 4.15 1pb5A14 GLN 21 HB2 -0.00 0.01 -0.01 -0.04 2.15 2.11 1pb5A14 GLN 21 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1pb5A14 GLN 21 HG2 0.01 0.10 0.01 -0.04 2.40 2.47 1pb5A14 GLN 21 HG3 0.01 -0.03 0.07 -0.04 2.39 2.41 1pb5A14 GLN 21 HE21 0.00 0.03 -0.18 -0.04 6.97 6.78 1pb5A14 GLN 21 HE22 0.01 0.02 -0.14 -0.04 7.69 7.54 1pb5A14 CYS 22 H 0.03 0.15 -0.91 -0.55 8.50 7.22 1pb5A14 CYS 22 HA -0.03 0.19 0.90 -0.75 4.58 4.88 1pb5A14 CYS 22 HB2 0.03 0.10 0.00 -0.04 2.97 3.06 1pb5A14 CYS 22 HB3 0.01 -0.07 0.03 -0.04 2.97 2.90 1pb5A14 ASN 23 H 0.07 0.20 -0.07 -0.55 8.53 8.19 1pb5A14 ASN 23 HA 0.28 -0.13 0.18 -0.75 4.76 4.33 1pb5A14 ASN 23 HB2 0.14 0.10 0.13 -0.04 2.88 3.21 1pb5A14 ASN 23 HB3 0.22 0.11 0.27 -0.04 2.79 3.34 1pb5A14 ASN 23 HD21 0.10 0.05 -0.04 -0.04 7.03 7.11 1pb5A14 ASN 23 HD22 0.07 -0.08 -0.00 -0.04 7.74 7.69 1pb5A14 ASN 24 H -0.20 0.40 -0.24 -0.55 8.53 7.95 1pb5A14 ASN 24 HA -0.86 0.37 0.96 -0.75 4.76 4.48 1pb5A14 ASN 24 HB2 -0.44 -0.29 0.16 -0.04 2.88 2.27 1pb5A14 ASN 24 HB3 -0.22 0.20 0.05 -0.04 2.79 2.78 1pb5A14 ASN 24 HD21 -0.13 0.12 0.02 -0.04 7.03 7.00 1pb5A14 ASN 24 HD22 -0.22 -0.16 -0.01 -0.04 7.74 7.31 1pb5A14 HIS 25 H -0.87 0.23 0.19 -0.55 8.41 7.42 1pb5A14 HIS 25 HA -1.52 0.21 0.59 -0.75 4.63 3.16 1pb5A14 HIS 25 HB2 0.22 0.06 0.09 -0.04 3.26 3.58 1pb5A14 HIS 25 HB3 -0.20 -0.01 0.11 -0.04 3.20 3.06 1pb5A14 HIS 25 HD2 0.07 0.01 -0.02 -0.04 6.97 6.98 1pb5A14 HIS 25 HE1 0.08 0.03 0.00 -0.04 7.75 7.82 1pb5A14 ALA 26 H -0.41 -0.00 0.03 -0.55 8.40 7.47 1pb5A14 ALA 26 HA -0.31 0.34 0.58 -0.75 4.34 4.19 1pb5A14 ALA 26 HB3 -0.19 -0.03 0.08 -0.04 1.41 1.22 1pb5A14 CYS 27 H -0.38 -0.12 -0.31 -0.55 8.50 7.15 1pb5A14 CYS 27 HA -0.12 0.29 0.83 -0.75 4.58 4.83 1pb5A14 CYS 27 HB2 -0.19 -0.12 0.13 -0.04 2.97 2.75 1pb5A14 CYS 27 HB3 -0.09 0.05 0.09 -0.04 2.97 2.97 1pb5A14 GLY 28 H -0.39 -0.02 -0.12 -0.55 8.43 7.36 1pb5A14 GLY 28 HA2 -0.05 0.13 0.20 -0.51 4.01 3.79 1pb5A14 GLY 28 HA3 -0.02 0.26 0.86 -0.51 4.01 4.60 1pb5A14 TRP 29 H -0.35 0.00 0.32 -0.55 7.97 7.40 1pb5A14 TRP 29 HA 0.02 -0.12 0.34 -0.75 4.62 4.11 1pb5A14 TRP 29 HB2 0.02 0.33 0.04 -0.04 3.23 3.58 1pb5A14 TRP 29 HB3 0.01 -0.08 0.16 -0.04 3.23 3.28 1pb5A14 TRP 29 HD1 0.04 0.07 -0.16 -0.04 7.22 7.13 1pb5A14 TRP 29 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.12 1pb5A14 TRP 29 HE3 0.02 -0.14 -0.56 -0.04 7.59 6.87 1pb5A14 TRP 29 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.34 1pb5A14 TRP 29 HZ3 0.02 0.29 0.17 -0.04 7.13 7.57 1pb5A14 TRP 29 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 1pb5A14 ASP 30 H 0.06 0.63 -0.02 -0.55 8.40 8.53 1pb5A14 ASP 30 HA 0.05 0.11 0.12 -0.75 4.63 4.16 1pb5A14 ASP 30 HB2 0.08 0.02 -0.35 -0.04 2.71 2.43 1pb5A14 ASP 30 HB3 0.12 -0.03 -0.14 -0.04 2.70 2.61 1pb5A14 GLY 31 H 0.12 0.24 -0.97 -0.55 8.43 7.28 1pb5A14 GLY 31 HA2 0.08 0.18 0.22 -0.51 4.01 3.98 1pb5A14 GLY 31 HA3 0.06 -0.01 0.29 -0.51 4.01 3.83 1pb5A14 GLY 32 H 0.12 0.23 -0.66 -0.55 8.43 7.56 1pb5A14 GLY 32 HA2 0.06 -0.04 0.25 -0.51 4.01 3.77 1pb5A14 GLY 32 HA3 0.04 0.23 0.78 -0.51 4.01 4.56 1pb5A14 ASP 33 H 0.06 0.07 0.03 -0.55 8.40 8.01 1pb5A14 ASP 33 HA 0.03 0.18 0.57 -0.75 4.63 4.65 1pb5A14 ASP 33 HB2 0.04 -0.21 -0.06 -0.04 2.71 2.44 1pb5A14 ASP 33 HB3 0.03 0.02 -0.36 -0.04 2.70 2.34 1pb5A14 CYS 34 H 0.06 -0.12 0.03 -0.55 8.50 7.91 1pb5A14 CYS 34 HA 0.03 0.23 0.60 -0.75 4.58 4.68 1pb5A14 CYS 34 HB2 0.07 -0.10 0.05 -0.04 2.97 2.95 1pb5A14 CYS 34 HB3 0.05 0.09 -0.11 -0.04 2.97 2.95 1pb5A14 SER 35 H 0.04 -0.08 -0.11 -0.55 8.46 7.77 1pb5A14 SER 35 HA -0.04 0.02 0.11 -0.75 4.49 3.83 1pb5A14 SER 35 HB2 -0.01 0.05 -0.42 -0.04 3.95 3.53 1pb5A14 SER 35 HB3 -0.01 0.26 -0.03 -0.04 3.93 4.11