============================================================================= 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 20.710 -4.526 -2.404 -99.200 -91.000 TYR 28 0.840 27.100 -0.681 -5.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpwA2 MET 1 HA 0.00 -0.02 0.17 -0.75 4.52 3.92 2jpwA2 MET 1 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 2jpwA2 MET 1 HB3 0.00 0.04 0.04 -0.04 2.03 2.06 2jpwA2 MET 1 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 2jpwA2 MET 1 HG3 0.00 -0.10 -0.29 -0.04 2.56 2.13 2jpwA2 MET 1 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2jpwA2 ALA 2 H 0.00 0.11 0.02 -0.55 8.40 7.98 2jpwA2 ALA 2 HA 0.00 0.18 0.63 -0.75 4.34 4.39 2jpwA2 ALA 2 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 2jpwA2 ASP 3 H 0.00 0.45 -0.32 -0.55 8.40 7.98 2jpwA2 ASP 3 HA 0.00 0.14 0.62 -0.75 4.63 4.64 2jpwA2 ASP 3 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 2jpwA2 ASP 3 HB3 0.00 0.08 -0.02 -0.04 2.70 2.71 2jpwA2 GLU 4 H 0.00 0.19 0.16 -0.55 8.60 8.41 2jpwA2 GLU 4 HA 0.00 0.17 0.49 -0.75 4.29 4.19 2jpwA2 GLU 4 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2jpwA2 GLU 4 HB3 0.00 0.04 0.14 -0.04 1.99 2.12 2jpwA2 GLU 4 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 2jpwA2 GLU 4 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 2jpwA2 SER 5 H 0.00 0.05 -0.41 -0.55 8.46 7.55 2jpwA2 SER 5 HA 0.00 0.19 0.64 -0.75 4.49 4.56 2jpwA2 SER 5 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2jpwA2 SER 5 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2jpwA2 SER 6 H 0.00 0.32 -0.34 -0.55 8.46 7.89 2jpwA2 SER 6 HA 0.00 0.05 0.35 -0.75 4.49 4.13 2jpwA2 SER 6 HB2 0.00 0.10 0.07 -0.04 3.95 4.09 2jpwA2 SER 6 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 2jpwA2 ASP 7 H 0.00 0.14 -0.60 -0.55 8.40 7.39 2jpwA2 ASP 7 HA 0.00 0.07 0.29 -0.75 4.63 4.24 2jpwA2 ASP 7 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 2jpwA2 ASP 7 HB3 0.00 0.02 0.06 -0.04 2.70 2.73 2jpwA2 ALA 8 H 0.00 0.27 -0.36 -0.55 8.40 7.77 2jpwA2 ALA 8 HA 0.00 0.12 0.55 -0.75 4.34 4.25 2jpwA2 ALA 8 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2jpwA2 ALA 9 H 0.00 0.19 -0.05 -0.55 8.40 7.99 2jpwA2 ALA 9 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2jpwA2 ALA 9 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 2jpwA2 GLY 10 H 0.00 0.54 -0.27 -0.55 8.43 8.15 2jpwA2 GLY 10 HA2 0.00 0.07 0.59 -0.51 4.01 4.16 2jpwA2 GLY 10 HA3 0.00 -0.09 0.33 -0.51 4.01 3.74 2jpwA2 GLU 11 H -0.00 0.05 0.04 -0.55 8.60 8.14 2jpwA2 GLU 11 HA -0.00 0.18 0.74 -0.75 4.29 4.46 2jpwA2 GLU 11 HB2 -0.00 0.04 0.00 -0.04 2.09 2.09 2jpwA2 GLU 11 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 2jpwA2 GLU 11 HG2 -0.00 0.02 0.23 -0.04 2.34 2.54 2jpwA2 GLU 11 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2jpwA2 PRO 12 HA 0.00 0.13 0.52 -0.51 4.44 4.58 2jpwA2 PRO 12 HB2 0.00 0.04 -0.02 -0.04 2.28 2.25 2jpwA2 PRO 12 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2jpwA2 PRO 12 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.02 2jpwA2 PRO 12 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jpwA2 PRO 12 HD2 -0.00 -0.03 0.24 -0.04 3.68 3.85 2jpwA2 PRO 12 HD3 -0.00 0.47 0.17 -0.04 3.65 4.25 2jpwA2 GLN 13 H 0.00 0.06 0.16 -0.55 8.47 8.14 2jpwA2 GLN 13 HA -0.00 0.08 0.44 -0.75 4.36 4.12 2jpwA2 GLN 13 HB2 -0.00 0.05 0.06 -0.04 2.15 2.21 2jpwA2 GLN 13 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2jpwA2 GLN 13 HG2 0.00 -0.03 0.05 -0.04 2.40 2.37 2jpwA2 GLN 13 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 2jpwA2 GLN 13 HE21 -0.00 0.14 -0.59 -0.04 6.97 6.48 2jpwA2 GLN 13 HE22 0.00 -0.07 -0.07 -0.04 7.69 7.51 2jpwA2 PRO 14 HA -0.00 0.05 0.45 -0.51 4.44 4.43 2jpwA2 PRO 14 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 2jpwA2 PRO 14 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2jpwA2 PRO 14 HG2 -0.00 -0.00 0.07 -0.04 2.03 2.06 2jpwA2 PRO 14 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA2 PRO 14 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2jpwA2 PRO 14 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2jpwA2 ALA 15 H -0.00 0.07 0.15 -0.55 8.40 8.08 2jpwA2 ALA 15 HA -0.00 0.10 0.48 -0.75 4.34 4.17 2jpwA2 ALA 15 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2jpwA2 PRO 16 HA -0.00 0.04 0.43 -0.51 4.44 4.39 2jpwA2 PRO 16 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.24 2jpwA2 PRO 16 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2jpwA2 PRO 16 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 2jpwA2 PRO 16 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA2 PRO 16 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2jpwA2 PRO 16 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 2jpwA2 ALA 17 H -0.00 0.06 0.14 -0.55 8.40 8.05 2jpwA2 ALA 17 HA -0.00 0.11 0.45 -0.75 4.34 4.14 2jpwA2 ALA 17 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2jpwA2 PRO 18 HA 0.00 0.04 0.44 -0.51 4.44 4.41 2jpwA2 PRO 18 HB2 0.00 0.06 -0.04 -0.04 2.28 2.25 2jpwA2 PRO 18 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2jpwA2 PRO 18 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 2jpwA2 PRO 18 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jpwA2 PRO 18 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 2jpwA2 PRO 18 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 2jpwA2 VAL 19 H -0.00 0.09 0.16 -0.55 8.24 7.94 2jpwA2 VAL 19 HA -0.00 0.04 0.48 -0.75 4.13 3.89 2jpwA2 VAL 19 HB -0.00 0.03 0.13 -0.04 2.12 2.24 2jpwA2 VAL 19 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2jpwA2 VAL 19 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 2jpwA2 ARG 20 H -0.00 0.08 0.17 -0.55 8.46 8.15 2jpwA2 ARG 20 HA 0.00 0.08 0.43 -0.75 4.34 4.10 2jpwA2 ARG 20 HB2 -0.00 -0.09 0.12 -0.04 1.90 1.89 2jpwA2 ARG 20 HB3 -0.00 0.09 0.16 -0.04 1.80 2.01 2jpwA2 ARG 20 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.75 2jpwA2 ARG 20 HG3 -0.00 -0.10 -0.14 -0.04 1.67 1.38 2jpwA2 ARG 20 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2jpwA2 ARG 20 HD3 -0.01 0.04 0.05 -0.04 3.22 3.26 2jpwA2 ARG 21 H 0.01 0.15 0.17 -0.55 8.46 8.23 2jpwA2 ARG 21 HA 0.01 0.23 0.84 -0.75 4.34 4.67 2jpwA2 ARG 21 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 2jpwA2 ARG 21 HB3 0.01 0.11 0.02 -0.04 1.80 1.90 2jpwA2 ARG 21 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.53 2jpwA2 ARG 21 HG3 0.01 -0.01 -0.13 -0.04 1.67 1.50 2jpwA2 ARG 21 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2jpwA2 ARG 21 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2jpwA2 ARG 22 H 0.01 0.07 -0.12 -0.55 8.46 7.87 2jpwA2 ARG 22 HA 0.01 0.11 0.20 -0.75 4.34 3.92 2jpwA2 ARG 22 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 2jpwA2 ARG 22 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 2jpwA2 ARG 22 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2jpwA2 ARG 22 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 2jpwA2 ARG 22 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 2jpwA2 ARG 22 HD3 -0.00 0.00 0.03 -0.04 3.22 3.22 2jpwA2 ALA 25 H 0.04 0.58 0.25 -0.55 8.40 8.72 2jpwA2 ALA 25 HA 0.04 -0.04 0.29 -0.75 4.34 3.89 2jpwA2 ALA 25 HB3 0.03 0.00 -0.13 -0.04 1.41 1.26 2jpwA2 ASN 26 H 0.06 0.23 1.60 -0.55 8.53 9.87 2jpwA2 ASN 26 HA 0.05 0.16 0.65 -0.75 4.76 4.87 2jpwA2 ASN 26 HB2 0.05 0.08 0.27 -0.04 2.88 3.24 2jpwA2 ASN 26 HB3 0.03 0.01 0.06 -0.04 2.79 2.84 2jpwA2 ASN 26 HD21 0.02 0.51 0.25 -0.04 7.03 7.77 2jpwA2 ASN 26 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 2jpwA2 TYR 27 H 0.18 0.12 -0.05 -0.55 8.29 7.99 2jpwA2 TYR 27 HA 0.07 0.14 0.46 -0.75 4.56 4.47 2jpwA2 TYR 27 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 2jpwA2 TYR 27 HB3 0.02 0.00 0.03 -0.04 2.98 2.99 2jpwA2 TYR 27 HD2 0.03 0.00 -0.10 -0.04 7.15 7.04 2jpwA2 TYR 27 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2jpwA2 ARG 28 H 0.14 0.09 -0.28 -0.55 8.46 7.85 2jpwA2 ARG 28 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2jpwA2 ARG 28 HB2 0.04 0.03 0.06 -0.04 1.90 1.99 2jpwA2 ARG 28 HB3 0.10 -0.03 0.07 -0.04 1.80 1.89 2jpwA2 ARG 28 HG2 0.06 -0.09 0.00 -0.04 1.67 1.60 2jpwA2 ARG 28 HG3 0.03 0.15 -0.25 -0.04 1.67 1.57 2jpwA2 ARG 28 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2jpwA2 ARG 28 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2jpwA2 ALA 29 H 0.04 0.11 -0.46 -0.55 8.40 7.54 2jpwA2 ALA 29 HA 0.00 0.13 0.52 -0.75 4.34 4.24 2jpwA2 ALA 29 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2jpwA2 TYR 30 H 0.07 0.13 -0.27 -0.55 8.29 7.67 2jpwA2 TYR 30 HA -0.06 0.11 0.63 -0.75 4.56 4.48 2jpwA2 TYR 30 HB2 -0.04 0.03 0.10 -0.04 3.06 3.11 2jpwA2 TYR 30 HB3 -0.13 -0.05 0.13 -0.04 2.98 2.89 2jpwA2 TYR 30 HD2 -0.07 -0.00 -0.08 -0.04 7.15 6.96 2jpwA2 TYR 30 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 2jpwA2 ALA 31 H -0.18 0.42 -0.02 -0.55 8.40 8.07 2jpwA2 ALA 31 HA -0.22 0.05 0.57 -0.75 4.34 3.98 2jpwA2 ALA 31 HB3 -0.54 -0.05 0.10 -0.04 1.41 0.88 2jpwA2 THR 32 H -0.12 0.14 -0.09 -0.55 8.28 7.66 2jpwA2 THR 32 HA -0.07 0.18 0.60 -0.75 4.39 4.35 2jpwA2 THR 32 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2jpwA2 THR 32 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02