============================================================================= 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 47.850 -10.144 5.152 -99.200 -91.000 TRP 29 1.040 51.421 -6.229 3.002 -99.200 -91.000 TRP6 29 1.020 51.500 -5.446 5.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pb5A3 GLU 1 HA -0.04 0.01 0.09 -0.75 4.29 3.60 1pb5A3 GLU 1 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 1pb5A3 GLU 1 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.94 1pb5A3 GLU 1 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 1pb5A3 GLU 1 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1pb5A3 GLU 2 H -0.07 0.29 0.03 -0.55 8.60 8.30 1pb5A3 GLU 2 HA -0.12 0.01 0.86 -0.75 4.29 4.29 1pb5A3 GLU 2 HB2 -0.15 0.07 0.20 -0.04 2.09 2.16 1pb5A3 GLU 2 HB3 -0.25 -0.01 0.10 -0.04 1.99 1.79 1pb5A3 GLU 2 HG2 -0.28 -0.02 -0.04 -0.04 2.34 1.96 1pb5A3 GLU 2 HG3 -0.15 -0.06 -0.04 -0.04 2.34 2.05 1pb5A3 ALA 3 H -0.08 0.18 0.03 -0.55 8.40 7.98 1pb5A3 ALA 3 HA -0.08 0.21 0.77 -0.75 4.34 4.49 1pb5A3 ALA 3 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.28 1pb5A3 CYS 4 H -0.10 -0.12 0.02 -0.55 8.50 7.74 1pb5A3 CYS 4 HA -0.09 -0.16 0.27 -0.75 4.58 3.84 1pb5A3 CYS 4 HB2 -0.10 0.32 -0.07 -0.04 2.97 3.09 1pb5A3 CYS 4 HB3 -0.06 0.28 0.10 -0.04 2.97 3.25 1pb5A3 GLU 5 H -0.06 0.07 0.13 -0.55 8.60 8.19 1pb5A3 GLU 5 HA -0.03 0.32 0.87 -0.75 4.29 4.69 1pb5A3 GLU 5 HB2 -0.03 0.03 0.18 -0.04 2.09 2.24 1pb5A3 GLU 5 HB3 -0.03 0.05 -0.05 -0.04 1.99 1.91 1pb5A3 GLU 5 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 1pb5A3 GLU 5 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1pb5A3 LEU 6 H -0.04 0.10 -0.06 -0.55 8.37 7.83 1pb5A3 LEU 6 HA -0.02 0.32 1.00 -0.75 4.35 4.89 1pb5A3 LEU 6 HB2 -0.03 -0.01 0.18 -0.04 1.64 1.74 1pb5A3 LEU 6 HB3 -0.02 -0.20 0.07 -0.04 1.64 1.45 1pb5A3 LEU 6 HG -0.02 0.15 -0.26 -0.04 1.64 1.48 1pb5A3 LEU 6 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 1pb5A3 LEU 6 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1pb5A3 PRO 7 HA -0.02 0.16 0.38 -0.51 4.44 4.46 1pb5A3 PRO 7 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1pb5A3 PRO 7 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 1pb5A3 PRO 7 HG2 -0.01 0.07 0.05 -0.04 2.03 2.09 1pb5A3 PRO 7 HG3 -0.01 0.10 0.00 -0.04 2.03 2.08 1pb5A3 PRO 7 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1pb5A3 PRO 7 HD3 -0.02 0.33 0.05 -0.04 3.65 3.97 1pb5A3 GLU 8 H -0.01 0.04 -0.55 -0.55 8.60 7.53 1pb5A3 GLU 8 HA -0.00 0.19 0.51 -0.75 4.29 4.23 1pb5A3 GLU 8 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.05 1pb5A3 GLU 8 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 1pb5A3 GLU 8 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1pb5A3 GLU 8 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1pb5A3 CYS 9 H -0.01 0.24 -0.15 -0.55 8.50 8.03 1pb5A3 CYS 9 HA -0.00 -0.04 0.21 -0.75 4.58 4.00 1pb5A3 CYS 9 HB2 -0.03 0.21 0.05 -0.04 2.97 3.16 1pb5A3 CYS 9 HB3 -0.02 -0.04 0.03 -0.04 2.97 2.90 1pb5A3 GLN 10 H -0.01 0.13 -0.85 -0.55 8.47 7.20 1pb5A3 GLN 10 HA -0.01 0.09 0.34 -0.75 4.36 4.02 1pb5A3 GLN 10 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1pb5A3 GLN 10 HB3 -0.01 0.07 0.02 -0.04 2.02 2.07 1pb5A3 GLN 10 HG2 -0.00 0.02 0.10 -0.04 2.40 2.48 1pb5A3 GLN 10 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.36 1pb5A3 GLN 10 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1pb5A3 GLN 10 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1pb5A3 GLU 11 H -0.00 0.37 -0.20 -0.55 8.60 8.22 1pb5A3 GLU 11 HA 0.00 0.27 0.90 -0.75 4.29 4.71 1pb5A3 GLU 11 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 1pb5A3 GLU 11 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.88 1pb5A3 GLU 11 HG2 0.00 0.07 -0.12 -0.04 2.34 2.25 1pb5A3 GLU 11 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 1pb5A3 ASP 12 H 0.00 0.72 0.18 -0.55 8.40 8.76 1pb5A3 ASP 12 HA 0.01 0.09 0.35 -0.75 4.63 4.33 1pb5A3 ASP 12 HB2 0.00 0.10 -0.43 -0.04 2.71 2.34 1pb5A3 ASP 12 HB3 0.01 -0.13 -0.16 -0.04 2.70 2.38 1pb5A3 ALA 13 H 0.01 0.29 -0.63 -0.55 8.40 7.53 1pb5A3 ALA 13 HA 0.03 0.01 0.45 -0.75 4.34 4.09 1pb5A3 ALA 13 HB3 0.02 -0.02 -0.23 -0.04 1.41 1.15 1pb5A3 GLY 14 H 0.04 0.46 0.18 -0.55 8.43 8.56 1pb5A3 GLY 14 HA2 0.03 0.02 0.19 -0.51 4.01 3.74 1pb5A3 GLY 14 HA3 0.03 0.14 0.38 -0.51 4.01 4.05 1pb5A3 ASN 15 H 0.02 0.00 -0.13 -0.55 8.53 7.87 1pb5A3 ASN 15 HA 0.01 0.30 0.79 -0.75 4.76 5.10 1pb5A3 ASN 15 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1pb5A3 ASN 15 HB3 0.01 0.25 -0.21 -0.04 2.79 2.80 1pb5A3 ASN 15 HD21 0.01 0.02 -0.03 -0.04 7.03 7.00 1pb5A3 ASN 15 HD22 0.01 -0.10 0.03 -0.04 7.74 7.64 1pb5A3 LYS 16 H 0.02 0.07 -0.15 -0.55 8.42 7.80 1pb5A3 LYS 16 HA 0.01 0.09 0.30 -0.75 4.32 3.97 1pb5A3 LYS 16 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1pb5A3 LYS 16 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 1pb5A3 LYS 16 HG2 0.01 0.03 -0.79 -0.04 1.46 0.68 1pb5A3 LYS 16 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.28 1pb5A3 LYS 16 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 1pb5A3 LYS 16 HD3 0.01 -0.01 -0.33 -0.04 1.68 1.30 1pb5A3 LYS 16 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1pb5A3 LYS 16 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1pb5A3 VAL 17 H 0.02 -0.18 -0.65 -0.55 8.24 6.88 1pb5A3 VAL 17 HA 0.01 0.26 0.69 -0.75 4.13 4.34 1pb5A3 VAL 17 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 1pb5A3 VAL 17 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 1pb5A3 VAL 17 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 1pb5A3 CYS 18 H 0.02 0.17 -0.04 -0.55 8.50 8.10 1pb5A3 CYS 18 HA 0.03 -0.07 0.25 -0.75 4.58 4.03 1pb5A3 CYS 18 HB2 0.02 0.37 -0.23 -0.04 2.97 3.08 1pb5A3 CYS 18 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95 1pb5A3 SER 19 H 0.04 0.14 0.02 -0.55 8.46 8.12 1pb5A3 SER 19 HA 0.03 0.23 0.97 -0.75 4.49 4.97 1pb5A3 SER 19 HB2 0.03 0.10 0.05 -0.04 3.95 4.09 1pb5A3 SER 19 HB3 0.02 -0.17 -0.03 -0.04 3.93 3.72 1pb5A3 LEU 20 H 0.03 0.33 0.11 -0.55 8.37 8.30 1pb5A3 LEU 20 HA 0.08 0.13 0.48 -0.75 4.35 4.28 1pb5A3 LEU 20 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1pb5A3 LEU 20 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 1pb5A3 LEU 20 HG 0.04 -0.05 -0.02 -0.04 1.64 1.57 1pb5A3 LEU 20 HD13 0.02 0.03 0.01 -0.04 0.93 0.96 1pb5A3 LEU 20 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 1pb5A3 GLN 21 H 0.02 0.13 -0.05 -0.55 8.47 8.03 1pb5A3 GLN 21 HA 0.01 0.16 0.35 -0.75 4.36 4.13 1pb5A3 GLN 21 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 1pb5A3 GLN 21 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1pb5A3 GLN 21 HG2 -0.00 -0.02 -0.31 -0.04 2.40 2.03 1pb5A3 GLN 21 HG3 0.00 0.07 -0.04 -0.04 2.39 2.38 1pb5A3 GLN 21 HE21 0.00 -0.01 -0.16 -0.04 6.97 6.77 1pb5A3 GLN 21 HE22 0.01 0.03 -0.09 -0.04 7.69 7.60 1pb5A3 CYS 22 H 0.03 0.07 -1.00 -0.55 8.50 7.05 1pb5A3 CYS 22 HA -0.03 0.19 0.88 -0.75 4.58 4.87 1pb5A3 CYS 22 HB2 0.03 0.08 -0.02 -0.04 2.97 3.01 1pb5A3 CYS 22 HB3 0.01 -0.06 0.01 -0.04 2.97 2.89 1pb5A3 ASN 23 H 0.08 0.19 -0.09 -0.55 8.53 8.17 1pb5A3 ASN 23 HA 0.28 -0.15 0.16 -0.75 4.76 4.30 1pb5A3 ASN 23 HB2 0.14 0.16 0.17 -0.04 2.88 3.31 1pb5A3 ASN 23 HB3 0.22 0.10 0.28 -0.04 2.79 3.35 1pb5A3 ASN 23 HD21 0.10 0.05 -0.04 -0.04 7.03 7.11 1pb5A3 ASN 23 HD22 0.07 -0.09 -0.00 -0.04 7.74 7.67 1pb5A3 ASN 24 H -0.20 0.44 -0.17 -0.55 8.53 8.06 1pb5A3 ASN 24 HA -0.85 0.37 0.96 -0.75 4.76 4.48 1pb5A3 ASN 24 HB2 -0.44 -0.29 0.16 -0.04 2.88 2.27 1pb5A3 ASN 24 HB3 -0.22 0.19 0.04 -0.04 2.79 2.77 1pb5A3 ASN 24 HD21 -0.13 0.12 0.02 -0.04 7.03 7.01 1pb5A3 ASN 24 HD22 -0.22 -0.16 -0.01 -0.04 7.74 7.31 1pb5A3 HIS 25 H -0.87 0.22 0.19 -0.55 8.41 7.41 1pb5A3 HIS 25 HA -1.53 0.21 0.60 -0.75 4.63 3.16 1pb5A3 HIS 25 HB2 0.22 0.05 0.09 -0.04 3.26 3.58 1pb5A3 HIS 25 HB3 -0.20 -0.02 0.11 -0.04 3.20 3.05 1pb5A3 HIS 25 HD2 0.07 0.00 -0.01 -0.04 6.97 6.98 1pb5A3 HIS 25 HE1 0.08 0.03 0.00 -0.04 7.75 7.82 1pb5A3 ALA 26 H -0.41 -0.01 0.03 -0.55 8.40 7.46 1pb5A3 ALA 26 HA -0.32 0.35 0.58 -0.75 4.34 4.20 1pb5A3 ALA 26 HB3 -0.20 -0.05 0.08 -0.04 1.41 1.20 1pb5A3 CYS 27 H -0.38 -0.12 -0.31 -0.55 8.50 7.14 1pb5A3 CYS 27 HA -0.12 0.30 0.83 -0.75 4.58 4.83 1pb5A3 CYS 27 HB2 -0.19 -0.12 0.13 -0.04 2.97 2.76 1pb5A3 CYS 27 HB3 -0.09 0.04 0.09 -0.04 2.97 2.97 1pb5A3 GLY 28 H -0.39 -0.02 -0.12 -0.55 8.43 7.36 1pb5A3 GLY 28 HA2 -0.05 0.13 0.20 -0.51 4.01 3.79 1pb5A3 GLY 28 HA3 -0.02 0.26 0.85 -0.51 4.01 4.59 1pb5A3 TRP 29 H -0.35 0.01 0.32 -0.55 7.97 7.40 1pb5A3 TRP 29 HA 0.02 -0.12 0.34 -0.75 4.62 4.11 1pb5A3 TRP 29 HB2 0.02 0.33 0.03 -0.04 3.23 3.57 1pb5A3 TRP 29 HB3 0.01 -0.08 0.16 -0.04 3.23 3.28 1pb5A3 TRP 29 HD1 0.04 0.07 -0.16 -0.04 7.22 7.13 1pb5A3 TRP 29 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.12 1pb5A3 TRP 29 HE3 0.02 -0.14 -0.57 -0.04 7.59 6.86 1pb5A3 TRP 29 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.34 1pb5A3 TRP 29 HZ3 0.02 0.28 0.17 -0.04 7.13 7.57 1pb5A3 TRP 29 HH2 0.03 0.03 0.01 -0.04 7.19 7.20 1pb5A3 ASP 30 H 0.06 0.65 -0.05 -0.55 8.40 8.51 1pb5A3 ASP 30 HA 0.05 0.10 0.11 -0.75 4.63 4.14 1pb5A3 ASP 30 HB2 0.08 0.07 -0.25 -0.04 2.71 2.57 1pb5A3 ASP 30 HB3 0.12 -0.01 -0.14 -0.04 2.70 2.62 1pb5A3 GLY 31 H 0.12 0.24 -1.03 -0.55 8.43 7.21 1pb5A3 GLY 31 HA2 0.08 0.18 0.22 -0.51 4.01 3.98 1pb5A3 GLY 31 HA3 0.06 -0.01 0.32 -0.51 4.01 3.86 1pb5A3 GLY 32 H 0.11 0.13 -0.69 -0.55 8.43 7.43 1pb5A3 GLY 32 HA2 0.06 -0.03 0.25 -0.51 4.01 3.78 1pb5A3 GLY 32 HA3 0.04 0.25 0.84 -0.51 4.01 4.63 1pb5A3 ASP 33 H 0.06 0.04 0.05 -0.55 8.40 8.00 1pb5A3 ASP 33 HA 0.02 0.20 0.62 -0.75 4.63 4.72 1pb5A3 ASP 33 HB2 0.04 -0.22 -0.28 -0.04 2.71 2.20 1pb5A3 ASP 33 HB3 0.02 -0.04 -0.23 -0.04 2.70 2.41 1pb5A3 CYS 34 H 0.06 -0.13 0.04 -0.55 8.50 7.92 1pb5A3 CYS 34 HA 0.03 0.23 0.60 -0.75 4.58 4.67 1pb5A3 CYS 34 HB2 0.07 -0.09 0.06 -0.04 2.97 2.97 1pb5A3 CYS 34 HB3 0.05 0.08 -0.11 -0.04 2.97 2.95 1pb5A3 SER 35 H 0.04 -0.07 -0.11 -0.55 8.46 7.78 1pb5A3 SER 35 HA -0.04 0.02 0.11 -0.75 4.49 3.83 1pb5A3 SER 35 HB2 -0.01 0.23 0.01 -0.04 3.95 4.13 1pb5A3 SER 35 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81