============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 25 0.840 20.481 -5.011 -5.498 -99.200 -91.000 TYR 28 0.840 23.753 -4.419 -12.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpwA12 MET 1 HA 0.00 -0.03 0.17 -0.75 4.52 3.91 2jpwA12 MET 1 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 2jpwA12 MET 1 HB3 0.00 0.03 0.04 -0.04 2.03 2.06 2jpwA12 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 2jpwA12 MET 1 HG3 0.00 -0.10 -0.21 -0.04 2.56 2.21 2jpwA12 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2jpwA12 ALA 2 H 0.00 0.11 0.01 -0.55 8.40 7.98 2jpwA12 ALA 2 HA 0.00 0.20 0.72 -0.75 4.34 4.52 2jpwA12 ALA 2 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 2jpwA12 ASP 3 H 0.00 0.36 -0.20 -0.55 8.40 8.01 2jpwA12 ASP 3 HA 0.00 0.16 0.69 -0.75 4.63 4.73 2jpwA12 ASP 3 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 2jpwA12 ASP 3 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 2jpwA12 GLU 4 H 0.00 0.20 0.16 -0.55 8.60 8.41 2jpwA12 GLU 4 HA 0.00 0.16 0.50 -0.75 4.29 4.20 2jpwA12 GLU 4 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2jpwA12 GLU 4 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 2jpwA12 GLU 4 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 2jpwA12 GLU 4 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 2jpwA12 SER 5 H 0.00 0.04 -0.45 -0.55 8.46 7.50 2jpwA12 SER 5 HA 0.00 0.20 0.65 -0.75 4.49 4.59 2jpwA12 SER 5 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2jpwA12 SER 5 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 2jpwA12 SER 6 H 0.00 0.27 -0.25 -0.55 8.46 7.93 2jpwA12 SER 6 HA 0.00 0.06 0.36 -0.75 4.49 4.15 2jpwA12 SER 6 HB2 0.00 0.12 0.08 -0.04 3.95 4.11 2jpwA12 SER 6 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2jpwA12 ASP 7 H 0.00 0.13 -0.66 -0.55 8.40 7.32 2jpwA12 ASP 7 HA 0.00 0.04 0.26 -0.75 4.63 4.17 2jpwA12 ASP 7 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 2jpwA12 ASP 7 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 2jpwA12 ALA 8 H 0.00 0.33 -0.41 -0.55 8.40 7.77 2jpwA12 ALA 8 HA 0.00 0.07 0.38 -0.75 4.34 4.04 2jpwA12 ALA 8 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2jpwA12 ALA 9 H 0.00 0.10 -0.20 -0.55 8.40 7.75 2jpwA12 ALA 9 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2jpwA12 ALA 9 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2jpwA12 GLY 10 H 0.00 0.31 -0.40 -0.55 8.43 7.80 2jpwA12 GLY 10 HA2 0.00 0.08 0.59 -0.51 4.01 4.17 2jpwA12 GLY 10 HA3 0.00 -0.11 0.31 -0.51 4.01 3.69 2jpwA12 GLU 11 H 0.00 0.03 0.06 -0.55 8.60 8.14 2jpwA12 GLU 11 HA 0.00 0.20 0.76 -0.75 4.29 4.49 2jpwA12 GLU 11 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 2jpwA12 GLU 11 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2jpwA12 GLU 11 HG2 0.00 0.01 0.24 -0.04 2.34 2.55 2jpwA12 GLU 11 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 2jpwA12 PRO 12 HA 0.00 0.05 0.43 -0.51 4.44 4.41 2jpwA12 PRO 12 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.19 2jpwA12 PRO 12 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 2jpwA12 PRO 12 HG2 0.00 -0.06 0.10 -0.04 2.03 2.03 2jpwA12 PRO 12 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2jpwA12 PRO 12 HD2 0.00 -0.03 0.26 -0.04 3.68 3.87 2jpwA12 PRO 12 HD3 0.00 0.53 0.15 -0.04 3.65 4.29 2jpwA12 GLN 13 H 0.00 0.07 0.14 -0.55 8.47 8.14 2jpwA12 GLN 13 HA 0.00 0.14 0.64 -0.75 4.36 4.39 2jpwA12 GLN 13 HB2 0.00 0.04 0.05 -0.04 2.15 2.20 2jpwA12 GLN 13 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2jpwA12 GLN 13 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2jpwA12 GLN 13 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.27 2jpwA12 GLN 13 HE21 0.00 0.12 -0.59 -0.04 6.97 6.45 2jpwA12 GLN 13 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.53 2jpwA12 PRO 14 HA 0.00 0.04 0.42 -0.51 4.44 4.39 2jpwA12 PRO 14 HB2 0.00 0.05 -0.06 -0.04 2.28 2.22 2jpwA12 PRO 14 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2jpwA12 PRO 14 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2jpwA12 PRO 14 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA12 PRO 14 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2jpwA12 PRO 14 HD3 0.00 0.18 0.19 -0.04 3.65 3.99 2jpwA12 ALA 15 H 0.00 0.08 0.16 -0.55 8.40 8.09 2jpwA12 ALA 15 HA 0.00 0.10 0.48 -0.75 4.34 4.16 2jpwA12 ALA 15 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2jpwA12 PRO 16 HA 0.00 0.04 0.43 -0.51 4.44 4.40 2jpwA12 PRO 16 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 2jpwA12 PRO 16 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2jpwA12 PRO 16 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 2jpwA12 PRO 16 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA12 PRO 16 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 2jpwA12 PRO 16 HD3 0.00 0.27 0.25 -0.04 3.65 4.14 2jpwA12 ALA 17 H 0.00 0.06 0.13 -0.55 8.40 8.05 2jpwA12 ALA 17 HA 0.00 0.10 0.43 -0.75 4.34 4.12 2jpwA12 ALA 17 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2jpwA12 PRO 18 HA 0.00 0.04 0.45 -0.51 4.44 4.43 2jpwA12 PRO 18 HB2 0.00 0.03 -0.04 -0.04 2.28 2.24 2jpwA12 PRO 18 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2jpwA12 PRO 18 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2jpwA12 PRO 18 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jpwA12 PRO 18 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2jpwA12 PRO 18 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 2jpwA12 VAL 19 H 0.00 0.10 0.16 -0.55 8.24 7.96 2jpwA12 VAL 19 HA 0.00 0.08 0.54 -0.75 4.13 4.00 2jpwA12 VAL 19 HB 0.00 0.05 0.10 -0.04 2.12 2.23 2jpwA12 VAL 19 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2jpwA12 VAL 19 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2jpwA12 ARG 20 H 0.00 0.11 0.16 -0.55 8.46 8.18 2jpwA12 ARG 20 HA 0.01 0.07 0.47 -0.75 4.34 4.13 2jpwA12 ARG 20 HB2 0.00 -0.10 0.08 -0.04 1.90 1.84 2jpwA12 ARG 20 HB3 0.00 0.09 0.14 -0.04 1.80 1.99 2jpwA12 ARG 20 HG2 -0.00 0.02 0.17 -0.04 1.67 1.82 2jpwA12 ARG 20 HG3 0.00 -0.02 0.09 -0.04 1.67 1.69 2jpwA12 ARG 20 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 2jpwA12 ARG 20 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 2jpwA12 ARG 21 H 0.01 0.17 0.19 -0.55 8.46 8.27 2jpwA12 ARG 21 HA 0.02 0.22 0.84 -0.75 4.34 4.66 2jpwA12 ARG 21 HB2 0.02 -0.02 0.17 -0.04 1.90 2.02 2jpwA12 ARG 21 HB3 0.01 0.14 0.03 -0.04 1.80 1.94 2jpwA12 ARG 21 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 2jpwA12 ARG 21 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.44 2jpwA12 ARG 21 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2jpwA12 ARG 21 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2jpwA12 ARG 22 H 0.01 0.09 -0.12 -0.55 8.46 7.89 2jpwA12 ARG 22 HA 0.02 0.11 0.20 -0.75 4.34 3.92 2jpwA12 ARG 22 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 2jpwA12 ARG 22 HB3 0.01 0.02 0.08 -0.04 1.80 1.88 2jpwA12 ARG 22 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 2jpwA12 ARG 22 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.60 2jpwA12 ARG 22 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2jpwA12 ARG 22 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 2jpwA12 ALA 25 H 0.04 0.57 0.27 -0.55 8.40 8.74 2jpwA12 ALA 25 HA 0.04 -0.04 0.27 -0.75 4.34 3.87 2jpwA12 ALA 25 HB3 0.03 0.04 -0.00 -0.04 1.41 1.43 2jpwA12 ASN 26 H 0.06 0.24 1.79 -0.55 8.53 10.07 2jpwA12 ASN 26 HA 0.05 0.14 0.61 -0.75 4.76 4.80 2jpwA12 ASN 26 HB2 0.06 0.15 0.48 -0.04 2.88 3.53 2jpwA12 ASN 26 HB3 0.05 0.00 0.10 -0.04 2.79 2.90 2jpwA12 ASN 26 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2jpwA12 ASN 26 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 2jpwA12 TYR 27 H 0.18 0.11 0.02 -0.55 8.29 8.05 2jpwA12 TYR 27 HA 0.03 0.16 0.52 -0.75 4.56 4.52 2jpwA12 TYR 27 HB2 0.01 0.04 0.06 -0.04 3.06 3.12 2jpwA12 TYR 27 HB3 0.02 -0.02 0.05 -0.04 2.98 2.99 2jpwA12 TYR 27 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 2jpwA12 TYR 27 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2jpwA12 ARG 28 H 0.14 0.10 -0.23 -0.55 8.46 7.92 2jpwA12 ARG 28 HA -0.01 0.06 0.46 -0.75 4.34 4.10 2jpwA12 ARG 28 HB2 0.04 0.04 0.08 -0.04 1.90 2.02 2jpwA12 ARG 28 HB3 0.10 -0.01 0.08 -0.04 1.80 1.93 2jpwA12 ARG 28 HG2 0.05 -0.03 0.06 -0.04 1.67 1.71 2jpwA12 ARG 28 HG3 0.04 0.18 -0.06 -0.04 1.67 1.78 2jpwA12 ARG 28 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.07 2jpwA12 ARG 28 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2jpwA12 ALA 29 H 0.03 0.15 -0.63 -0.55 8.40 7.41 2jpwA12 ALA 29 HA 0.00 0.05 0.37 -0.75 4.34 4.00 2jpwA12 ALA 29 HB3 0.03 0.09 0.12 -0.04 1.41 1.61 2jpwA12 TYR 30 H 0.03 0.18 -0.45 -0.55 8.29 7.50 2jpwA12 TYR 30 HA -0.07 0.12 0.58 -0.75 4.56 4.44 2jpwA12 TYR 30 HB2 -0.09 0.00 0.07 -0.04 3.06 2.99 2jpwA12 TYR 30 HB3 -0.25 0.07 0.12 -0.04 2.98 2.88 2jpwA12 TYR 30 HD2 -0.12 0.00 -0.08 -0.04 7.15 6.91 2jpwA12 TYR 30 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.73 2jpwA12 ALA 31 H -0.11 0.17 -0.10 -0.55 8.40 7.81 2jpwA12 ALA 31 HA -0.16 0.10 0.57 -0.75 4.34 4.10 2jpwA12 ALA 31 HB3 -0.14 -0.03 0.09 -0.04 1.41 1.30 2jpwA12 THR 32 H -0.06 0.33 0.04 -0.55 8.28 8.05 2jpwA12 THR 32 HA -0.05 0.18 0.61 -0.75 4.39 4.37 2jpwA12 THR 32 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 2jpwA12 THR 32 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.05