============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 4.168 -5.581 4.510 -99.200 -91.000 TYR 20 0.840 6.925 -1.331 0.575 -99.200 -91.000 HIS 26 0.900 -5.992 -7.805 1.639 -99.200 -91.000 TRP 28 1.040 -2.337 -4.734 4.008 -99.200 -91.000 TRP6 28 1.020 -3.881 -6.269 5.008 -99.200 -91.000 TYR 32 0.840 1.899 -5.513 -7.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtbA7 GLY 1 HA2 0.01 -0.06 0.20 -0.51 4.01 3.65 2jtbA7 GLY 1 HA3 0.01 -0.07 0.16 -0.51 4.01 3.60 2jtbA7 CYS 2 H 0.02 0.04 0.08 -0.55 8.50 8.09 2jtbA7 CYS 2 HA 0.02 0.19 0.48 -0.75 4.58 4.51 2jtbA7 CYS 2 HB2 0.05 -0.05 -0.08 -0.04 2.97 2.85 2jtbA7 CYS 2 HB3 0.03 -0.03 0.06 -0.04 2.97 2.98 2jtbA7 LYS 3 H 0.02 0.35 0.13 -0.55 8.42 8.37 2jtbA7 LYS 3 HA -0.01 0.17 0.44 -0.75 4.32 4.16 2jtbA7 LYS 3 HB2 -0.00 -0.10 -0.13 -0.04 1.87 1.60 2jtbA7 LYS 3 HB3 -0.04 -0.13 -0.04 -0.04 1.79 1.54 2jtbA7 LYS 3 HG2 0.00 0.14 -0.16 -0.04 1.46 1.40 2jtbA7 LYS 3 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.16 2jtbA7 LYS 3 HD2 -0.01 -0.02 -0.14 -0.04 1.69 1.48 2jtbA7 LYS 3 HD3 -0.02 -0.12 -0.04 -0.04 1.68 1.46 2jtbA7 LYS 3 HE2 -0.00 0.17 -0.21 -0.04 2.99 2.90 2jtbA7 LYS 3 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.88 2jtbA7 GLY 4 H -0.09 0.06 -0.02 -0.55 8.43 7.84 2jtbA7 GLY 4 HA2 -0.24 0.21 0.84 -0.51 4.01 4.31 2jtbA7 GLY 4 HA3 -0.13 0.02 0.33 -0.51 4.01 3.72 2jtbA7 PHE 5 H -0.09 0.24 0.15 -0.55 8.34 8.08 2jtbA7 PHE 5 HA -0.33 0.19 0.83 -0.75 4.62 4.56 2jtbA7 PHE 5 HB2 -0.30 0.04 -0.15 -0.04 3.15 2.70 2jtbA7 PHE 5 HB3 -0.14 0.01 0.09 -0.04 3.06 2.97 2jtbA7 PHE 5 HD2 0.03 -0.03 -0.07 -0.04 7.28 7.17 2jtbA7 PHE 5 HE2 0.00 -0.09 0.09 -0.04 7.38 7.34 2jtbA7 PHE 5 HZ -0.06 0.01 0.03 -0.04 7.32 7.26 2jtbA7 GLY 6 H -0.82 0.84 0.33 -0.55 8.43 8.24 2jtbA7 GLY 6 HA2 -0.80 0.03 0.34 -0.51 4.01 3.07 2jtbA7 GLY 6 HA3 -0.51 0.12 0.55 -0.51 4.01 3.66 2jtbA7 ASP 7 H -0.16 -0.01 -0.37 -0.55 8.40 7.32 2jtbA7 ASP 7 HA -0.04 0.19 0.61 -0.75 4.63 4.64 2jtbA7 ASP 7 HB2 -0.06 -0.10 -0.06 -0.04 2.71 2.45 2jtbA7 ASP 7 HB3 -0.02 0.12 -0.11 -0.04 2.70 2.64 2jtbA7 SER 8 H 0.02 0.17 0.10 -0.55 8.46 8.21 2jtbA7 SER 8 HA 0.10 0.25 0.49 -0.75 4.49 4.58 2jtbA7 SER 8 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 2jtbA7 SER 8 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2jtbA7 CYS 9 H 0.05 0.28 0.32 -0.55 8.50 8.59 2jtbA7 CYS 9 HA 0.01 0.09 0.63 -0.75 4.58 4.56 2jtbA7 CYS 9 HB2 0.02 -0.15 -0.01 -0.04 2.97 2.79 2jtbA7 CYS 9 HB3 0.02 -0.02 -0.09 -0.04 2.97 2.84 2jtbA7 THR 10 H 0.01 0.08 0.11 -0.55 8.28 7.93 2jtbA7 THR 10 HA -0.01 0.23 0.59 -0.75 4.39 4.45 2jtbA7 THR 10 HB -0.00 -0.11 0.10 -0.04 4.32 4.27 2jtbA7 THR 10 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 2jtbA7 PRO 11 HA -0.01 -0.03 0.45 -0.51 4.44 4.34 2jtbA7 PRO 11 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.23 2jtbA7 PRO 11 HB3 -0.03 0.10 -0.02 -0.04 2.02 2.02 2jtbA7 PRO 11 HG2 -0.03 0.01 0.15 -0.04 2.03 2.12 2jtbA7 PRO 11 HG3 -0.05 0.11 0.12 -0.04 2.03 2.17 2jtbA7 PRO 11 HD2 -0.02 0.07 0.25 -0.04 3.68 3.93 2jtbA7 PRO 11 HD3 -0.03 0.36 0.28 -0.04 3.65 4.23 2jtbA7 GLY 12 H -0.01 0.10 0.19 -0.55 8.43 8.17 2jtbA7 GLY 12 HA2 -0.01 0.02 0.35 -0.51 4.01 3.87 2jtbA7 GLY 12 HA3 -0.01 0.23 0.74 -0.51 4.01 4.47 2jtbA7 LYS 13 H -0.00 0.26 -0.50 -0.55 8.42 7.62 2jtbA7 LYS 13 HA -0.00 0.16 0.56 -0.75 4.32 4.28 2jtbA7 LYS 13 HB2 -0.00 0.01 -0.07 -0.04 1.87 1.77 2jtbA7 LYS 13 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 2jtbA7 LYS 13 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2jtbA7 LYS 13 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 2jtbA7 LYS 13 HD2 -0.00 0.04 -0.14 -0.04 1.69 1.55 2jtbA7 LYS 13 HD3 -0.00 -0.00 -0.20 -0.04 1.68 1.43 2jtbA7 LYS 13 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2jtbA7 LYS 13 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2jtbA7 ASN 14 H 0.00 -0.04 -0.05 -0.55 8.53 7.89 2jtbA7 ASN 14 HA 0.01 -0.07 0.31 -0.75 4.76 4.25 2jtbA7 ASN 14 HB2 0.00 -0.00 -0.60 -0.04 2.88 2.24 2jtbA7 ASN 14 HB3 0.01 0.10 0.26 -0.04 2.79 3.11 2jtbA7 ASN 14 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.87 2jtbA7 ASN 14 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2jtbA7 GLU 15 H 0.01 -0.03 0.04 -0.55 8.60 8.07 2jtbA7 GLU 15 HA 0.01 0.26 0.67 -0.75 4.29 4.48 2jtbA7 GLU 15 HB2 0.01 -0.14 0.12 -0.04 2.09 2.03 2jtbA7 GLU 15 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 2jtbA7 GLU 15 HG2 0.01 0.13 -0.05 -0.04 2.34 2.38 2jtbA7 GLU 15 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.09 2jtbA7 CYS 16 H 0.03 -0.08 0.04 -0.55 8.50 7.94 2jtbA7 CYS 16 HA 0.04 -0.06 0.50 -0.75 4.58 4.30 2jtbA7 CYS 16 HB2 0.06 -0.13 0.03 -0.04 2.97 2.89 2jtbA7 CYS 16 HB3 0.13 0.16 -0.14 -0.04 2.97 3.08 2jtbA7 CYS 17 H 0.13 0.30 0.11 -0.55 8.50 8.50 2jtbA7 CYS 17 HA 0.06 0.15 0.40 -0.75 4.58 4.43 2jtbA7 CYS 17 HB2 0.18 0.10 0.12 -0.04 2.97 3.33 2jtbA7 CYS 17 HB3 0.11 -0.02 -0.02 -0.04 2.97 3.00 2jtbA7 PRO 18 HA -0.00 0.13 0.45 -0.51 4.44 4.51 2jtbA7 PRO 18 HB2 -0.02 0.02 0.25 -0.04 2.28 2.49 2jtbA7 PRO 18 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2jtbA7 PRO 18 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2jtbA7 PRO 18 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 2jtbA7 PRO 18 HD2 0.04 0.09 0.12 -0.04 3.68 3.89 2jtbA7 PRO 18 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 2jtbA7 ASN 19 H 0.05 0.47 -0.57 -0.55 8.53 7.94 2jtbA7 ASN 19 HA -0.19 0.16 0.72 -0.75 4.76 4.69 2jtbA7 ASN 19 HB2 -0.08 -0.02 -0.33 -0.04 2.88 2.41 2jtbA7 ASN 19 HB3 -0.45 0.01 -0.12 -0.04 2.79 2.18 2jtbA7 ASN 19 HD21 -0.09 0.07 -0.01 -0.04 7.03 6.96 2jtbA7 ASN 19 HD22 -0.11 -0.03 0.03 -0.04 7.74 7.58 2jtbA7 TYR 20 H 0.05 0.23 0.13 -0.55 8.29 8.16 2jtbA7 TYR 20 HA 0.11 0.07 0.66 -0.75 4.56 4.65 2jtbA7 TYR 20 HB2 0.08 -0.02 -0.12 -0.04 3.06 2.97 2jtbA7 TYR 20 HB3 0.16 -0.12 -0.08 -0.04 2.98 2.90 2jtbA7 TYR 20 HD2 0.18 -0.10 -0.25 -0.04 7.15 6.93 2jtbA7 TYR 20 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 2jtbA7 ALA 21 H 0.31 0.53 0.23 -0.55 8.40 8.92 2jtbA7 ALA 21 HA -0.00 0.11 0.81 -0.75 4.34 4.50 2jtbA7 ALA 21 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 2jtbA7 CYS 22 H 0.04 0.13 0.08 -0.55 8.50 8.20 2jtbA7 CYS 22 HA 0.05 0.07 0.40 -0.75 4.58 4.34 2jtbA7 CYS 22 HB2 0.01 -0.07 0.12 -0.04 2.97 3.00 2jtbA7 CYS 22 HB3 -0.01 0.15 -0.17 -0.04 2.97 2.90 2jtbA7 SER 23 H -0.07 0.60 0.27 -0.55 8.46 8.72 2jtbA7 SER 23 HA -0.08 0.08 0.52 -0.75 4.49 4.26 2jtbA7 SER 23 HB2 -0.55 -0.02 0.15 -0.04 3.95 3.48 2jtbA7 SER 23 HB3 -0.41 -0.25 0.10 -0.04 3.93 3.34 2jtbA7 SER 24 H -0.18 0.10 0.21 -0.55 8.46 8.04 2jtbA7 SER 24 HA -0.12 0.23 0.66 -0.75 4.49 4.51 2jtbA7 SER 24 HB2 -0.10 0.07 0.04 -0.04 3.95 3.92 2jtbA7 SER 24 HB3 -0.08 0.06 0.09 -0.04 3.93 3.96 2jtbA7 LYS 25 H -0.35 0.02 0.14 -0.55 8.42 7.68 2jtbA7 LYS 25 HA -0.20 0.18 0.50 -0.75 4.32 4.04 2jtbA7 LYS 25 HB2 -0.62 -0.09 0.15 -0.04 1.87 1.27 2jtbA7 LYS 25 HB3 -0.34 0.07 0.01 -0.04 1.79 1.49 2jtbA7 LYS 25 HG2 -0.17 -0.00 -0.02 -0.04 1.46 1.22 2jtbA7 LYS 25 HG3 -0.20 -0.00 0.05 -0.04 1.46 1.27 2jtbA7 LYS 25 HD2 -0.12 0.01 0.02 -0.04 1.69 1.55 2jtbA7 LYS 25 HD3 -0.11 0.04 0.03 -0.04 1.68 1.61 2jtbA7 LYS 25 HE2 -0.07 0.02 0.00 -0.04 2.99 2.91 2jtbA7 LYS 25 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 2jtbA7 HIS 26 H -0.74 -0.09 -0.14 -0.55 8.41 6.89 2jtbA7 HIS 26 HA -0.65 0.18 0.53 -0.75 4.63 3.93 2jtbA7 HIS 26 HB2 -1.52 -0.07 0.06 -0.04 3.26 1.69 2jtbA7 HIS 26 HB3 -4.39 0.05 0.03 -0.04 3.20 -1.15 2jtbA7 HIS 26 HD2 -0.31 0.10 -0.13 -0.04 6.97 6.58 2jtbA7 HIS 26 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 2jtbA7 LYS 27 H -0.36 -0.08 -0.60 -0.55 8.42 6.83 2jtbA7 LYS 27 HA -0.12 0.23 0.29 -0.75 4.32 3.97 2jtbA7 LYS 27 HB2 -0.08 0.01 -0.57 -0.04 1.87 1.18 2jtbA7 LYS 27 HB3 0.00 0.08 0.11 -0.04 1.79 1.94 2jtbA7 LYS 27 HG2 -0.04 0.07 0.12 -0.04 1.46 1.56 2jtbA7 LYS 27 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2jtbA7 LYS 27 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2jtbA7 LYS 27 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2jtbA7 LYS 27 HE2 0.02 -0.14 -0.33 -0.04 2.99 2.50 2jtbA7 LYS 27 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.85 2jtbA7 TRP 28 H -0.57 -0.10 -0.64 -0.55 7.97 6.11 2jtbA7 TRP 28 HA -0.06 0.27 0.80 -0.75 4.62 4.87 2jtbA7 TRP 28 HB2 -0.16 -0.10 -0.26 -0.04 3.23 2.66 2jtbA7 TRP 28 HB3 -0.07 0.12 -0.22 -0.04 3.23 3.02 2jtbA7 TRP 28 HD1 -0.18 -0.00 -1.11 -0.04 7.22 5.88 2jtbA7 TRP 28 HE1 -0.09 -0.01 -0.13 -0.04 10.20 9.93 2jtbA7 TRP 28 HE3 -0.03 0.13 -0.03 -0.04 7.59 7.62 2jtbA7 TRP 28 HZ2 -0.49 -0.00 -0.02 -0.04 7.44 6.89 2jtbA7 TRP 28 HZ3 -0.03 0.04 0.02 -0.04 7.13 7.12 2jtbA7 TRP 28 HH2 -0.34 0.01 -0.01 -0.04 7.19 6.81 2jtbA7 CYS 29 H 0.13 0.26 0.15 -0.55 8.50 8.49 2jtbA7 CYS 29 HA 0.14 0.12 0.56 -0.75 4.58 4.65 2jtbA7 CYS 29 HB2 -0.00 0.06 0.06 -0.04 2.97 3.04 2jtbA7 CYS 29 HB3 -0.12 -0.18 0.05 -0.04 2.97 2.68 2jtbA7 LYS 30 H 0.28 0.58 0.32 -0.55 8.42 9.04 2jtbA7 LYS 30 HA 0.45 0.08 0.93 -0.75 4.32 5.03 2jtbA7 LYS 30 HB2 0.50 0.04 0.09 -0.04 1.87 2.45 2jtbA7 LYS 30 HB3 0.65 -0.04 -0.18 -0.04 1.79 2.19 2jtbA7 LYS 30 HG2 0.25 0.14 0.14 -0.04 1.46 1.96 2jtbA7 LYS 30 HG3 0.36 0.04 -0.08 -0.04 1.46 1.73 2jtbA7 LYS 30 HD2 0.31 -0.09 -0.01 -0.04 1.69 1.87 2jtbA7 LYS 30 HD3 0.21 -0.04 -0.03 -0.04 1.68 1.78 2jtbA7 LYS 30 HE2 0.28 0.33 -0.05 -0.04 2.99 3.51 2jtbA7 LYS 30 HE3 0.31 -0.06 -0.00 -0.04 2.99 3.19 2jtbA7 VAL 31 H 0.69 0.10 0.16 -0.55 8.24 8.64 2jtbA7 VAL 31 HA 0.32 0.10 0.56 -0.75 4.13 4.36 2jtbA7 VAL 31 HB 0.09 0.07 0.08 -0.04 2.12 2.32 2jtbA7 VAL 31 HG13 0.22 0.01 0.05 -0.04 0.97 1.22 2jtbA7 VAL 31 HG23 0.11 -0.01 -0.03 -0.04 0.95 0.99 2jtbA7 TYR 32 H 0.22 0.14 0.12 -0.55 8.29 8.22 2jtbA7 TYR 32 HA 0.08 0.16 0.65 -0.75 4.56 4.70 2jtbA7 TYR 32 HB2 0.03 0.00 0.04 -0.04 3.06 3.09 2jtbA7 TYR 32 HB3 0.02 0.02 -0.06 -0.04 2.98 2.91 2jtbA7 TYR 32 HD2 0.06 0.03 -0.17 -0.04 7.15 7.03 2jtbA7 TYR 32 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 2jtbA7 LEU 33 H 0.12 0.09 0.00 -0.55 8.37 8.03 2jtbA7 LEU 33 HA 0.03 0.27 0.67 -0.75 4.35 4.57 2jtbA7 LEU 33 HB2 0.07 -0.01 -0.11 -0.04 1.64 1.54 2jtbA7 LEU 33 HB3 0.03 0.02 0.06 -0.04 1.64 1.70 2jtbA7 LEU 33 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2jtbA7 LEU 33 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 2jtbA7 LEU 33 HD23 0.01 0.00 0.01 -0.04 0.89 0.87