============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 10 0.840 13.385 10.169 -22.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmfB1 ASN 2319 H -0.00 0.18 0.12 -0.55 8.53 8.29 2jmfB1 ASN 2319 HA -0.00 -0.10 0.22 -0.75 4.76 4.13 2jmfB1 ASN 2319 HB2 -0.00 -0.03 0.02 -0.04 2.88 2.83 2jmfB1 ASN 2319 HB3 -0.00 0.06 0.01 -0.04 2.79 2.82 2jmfB1 ASN 2319 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2jmfB1 ASN 2319 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2jmfB1 THR 2320 H 0.00 0.09 0.09 -0.55 8.28 7.92 2jmfB1 THR 2320 HA 0.00 0.08 0.57 -0.75 4.39 4.29 2jmfB1 THR 2320 HB 0.00 0.02 0.05 -0.04 4.32 4.34 2jmfB1 THR 2320 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2jmfB1 GLY 2321 H 0.00 0.15 -0.02 -0.55 8.43 8.02 2jmfB1 GLY 2321 HA2 0.00 0.07 0.26 -0.51 4.01 3.84 2jmfB1 GLY 2321 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 2jmfB1 ALA 2322 H 0.00 0.17 0.08 -0.55 8.40 8.11 2jmfB1 ALA 2322 HA 0.00 0.04 0.32 -0.75 4.34 3.95 2jmfB1 ALA 2322 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2jmfB1 LYS 2323 H 0.00 0.01 -0.18 -0.55 8.42 7.71 2jmfB1 LYS 2323 HA 0.00 0.14 0.33 -0.75 4.32 4.05 2jmfB1 LYS 2323 HB2 0.00 -0.03 -0.00 -0.04 1.87 1.80 2jmfB1 LYS 2323 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.72 2jmfB1 LYS 2323 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2jmfB1 LYS 2323 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 2jmfB1 LYS 2323 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 2jmfB1 LYS 2323 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2jmfB1 LYS 2323 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2jmfB1 LYS 2323 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2jmfB1 GLN 2324 H 0.00 -0.02 -0.37 -0.55 8.47 7.54 2jmfB1 GLN 2324 HA 0.01 0.22 0.71 -0.75 4.36 4.55 2jmfB1 GLN 2324 HB2 0.01 -0.09 0.04 -0.04 2.15 2.07 2jmfB1 GLN 2324 HB3 0.01 0.05 -0.09 -0.04 2.02 1.95 2jmfB1 GLN 2324 HG2 0.01 -0.05 -0.38 -0.04 2.40 1.93 2jmfB1 GLN 2324 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 2jmfB1 GLN 2324 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.84 2jmfB1 GLN 2324 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2jmfB1 PRO 2325 HA 0.01 0.10 0.47 -0.51 4.44 4.51 2jmfB1 PRO 2325 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 2jmfB1 PRO 2325 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2jmfB1 PRO 2325 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2jmfB1 PRO 2325 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2jmfB1 PRO 2325 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 2jmfB1 PRO 2325 HD3 0.01 0.22 0.07 -0.04 3.65 3.90 2jmfB1 PRO 2326 HA 0.03 0.05 0.48 -0.51 4.44 4.49 2jmfB1 PRO 2326 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.20 2jmfB1 PRO 2326 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2jmfB1 PRO 2326 HG2 0.01 -0.00 0.16 -0.04 2.03 2.16 2jmfB1 PRO 2326 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2jmfB1 PRO 2326 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2jmfB1 PRO 2326 HD3 0.01 0.27 0.28 -0.04 3.65 4.17 2jmfB1 SER 2327 H 0.05 0.23 0.04 -0.55 8.46 8.24 2jmfB1 SER 2327 HA 0.05 -0.00 0.58 -0.75 4.49 4.36 2jmfB1 SER 2327 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 2jmfB1 SER 2327 HB3 0.02 -0.06 -0.20 -0.04 3.93 3.65 2jmfB1 TYR 2328 H 0.15 0.12 0.00 -0.55 8.29 8.01 2jmfB1 TYR 2328 HA 0.00 0.26 0.80 -0.75 4.56 4.86 2jmfB1 TYR 2328 HB2 0.00 0.06 0.07 -0.04 3.06 3.15 2jmfB1 TYR 2328 HB3 0.00 -0.11 0.22 -0.04 2.98 3.05 2jmfB1 TYR 2328 HD2 0.00 -0.03 0.05 -0.04 7.15 7.12 2jmfB1 TYR 2328 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 2jmfB1 GLU 2329 H 0.23 0.16 0.14 -0.55 8.60 8.58 2jmfB1 GLU 2329 HA -0.13 0.12 0.46 -0.75 4.29 3.98 2jmfB1 GLU 2329 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 2jmfB1 GLU 2329 HB3 0.01 0.06 0.01 -0.04 1.99 2.04 2jmfB1 GLU 2329 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 2jmfB1 GLU 2329 HG3 0.18 -0.02 0.06 -0.04 2.34 2.52 2jmfB1 ASP 2330 H 0.04 0.02 -0.15 -0.55 8.40 7.76 2jmfB1 ASP 2330 HA 0.00 0.08 0.24 -0.75 4.63 4.20 2jmfB1 ASP 2330 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 2jmfB1 ASP 2330 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 2jmfB1 CYS 2331 H -0.03 0.10 -0.94 -0.55 8.50 7.08 2jmfB1 CYS 2331 HA -0.02 0.15 0.73 -0.75 4.58 4.69 2jmfB1 CYS 2331 HB2 -0.01 -0.02 0.00 -0.04 2.97 2.91 2jmfB1 CYS 2331 HB3 -0.04 0.12 0.08 -0.04 2.97 3.08 2jmfB1 ILE 2332 H -0.11 0.33 0.08 -0.55 8.25 8.01 2jmfB1 ILE 2332 HA -0.06 0.09 0.40 -0.75 4.18 3.85 2jmfB1 ILE 2332 HB -0.10 -0.01 0.10 -0.04 1.89 1.83 2jmfB1 ILE 2332 HG12 -0.28 0.06 0.00 -0.04 1.49 1.23 2jmfB1 ILE 2332 HG13 -0.12 0.03 -0.04 -0.04 1.21 1.03 2jmfB1 ILE 2332 HG23 -0.16 0.02 0.02 -0.04 0.93 0.76 2jmfB1 ILE 2332 HD13 -0.21 -0.02 -0.04 -0.04 0.88 0.56 2jmfB1 LYS 2333 H -0.05 0.48 -0.20 -0.55 8.42 8.09 2jmfB1 LYS 2333 HA -0.02 0.14 0.31 -0.75 4.32 3.99 2jmfB1 LYS 2333 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 2jmfB1 LYS 2333 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.73 2jmfB1 LYS 2333 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.27 2jmfB1 LYS 2333 HG3 -0.04 0.12 0.00 -0.04 1.46 1.51 2jmfB1 LYS 2333 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 2jmfB1 LYS 2333 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2jmfB1 LYS 2333 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2jmfB1 LYS 2333 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90