============================================================================= 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 3 0.840 55.097 -9.436 69.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5iC1 PRO 306 HA -0.04 -0.08 0.20 -0.51 4.44 4.01 1r5iC1 PRO 306 HB2 -0.08 -0.02 -0.10 -0.04 2.28 2.03 1r5iC1 PRO 306 HB3 -0.09 -0.01 0.00 -0.04 2.02 1.88 1r5iC1 PRO 306 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.96 1r5iC1 PRO 306 HG3 -0.03 -0.00 0.03 -0.04 2.03 1.98 1r5iC1 PRO 306 HD2 -0.01 -0.01 0.06 -0.04 3.68 3.68 1r5iC1 PRO 306 HD3 -0.01 -0.01 0.03 -0.04 3.65 3.62 1r5iC1 LYS 307 H -0.06 0.18 0.09 -0.55 8.42 8.07 1r5iC1 LYS 307 HA 0.03 0.20 0.97 -0.75 4.32 4.76 1r5iC1 LYS 307 HB2 0.00 0.01 -0.14 -0.04 1.87 1.71 1r5iC1 LYS 307 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1r5iC1 LYS 307 HG2 0.04 0.12 -0.26 -0.04 1.46 1.32 1r5iC1 LYS 307 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1r5iC1 LYS 307 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.61 1r5iC1 LYS 307 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1r5iC1 LYS 307 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1r5iC1 LYS 307 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1r5iC1 TYR 308 H 0.20 0.17 0.11 -0.55 8.29 8.22 1r5iC1 TYR 308 HA 0.00 0.09 0.68 -0.75 4.56 4.58 1r5iC1 TYR 308 HB2 0.00 -0.03 0.15 -0.04 3.06 3.14 1r5iC1 TYR 308 HB3 0.00 0.06 -0.06 -0.04 2.98 2.94 1r5iC1 TYR 308 HD2 0.00 0.03 0.01 -0.04 7.15 7.14 1r5iC1 TYR 308 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1r5iC1 VAL 309 H 0.06 0.16 0.21 -0.55 8.24 8.12 1r5iC1 VAL 309 HA 0.05 0.12 0.74 -0.75 4.13 4.28 1r5iC1 VAL 309 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1r5iC1 VAL 309 HG13 0.02 -0.00 0.00 -0.04 0.97 0.94 1r5iC1 VAL 309 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1r5iC1 LYS 310 H 0.03 0.13 0.13 -0.55 8.42 8.16 1r5iC1 LYS 310 HA 0.04 0.22 0.91 -0.75 4.32 4.74 1r5iC1 LYS 310 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1r5iC1 LYS 310 HB3 0.03 0.03 -0.08 -0.04 1.79 1.72 1r5iC1 LYS 310 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1r5iC1 LYS 310 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.18 1r5iC1 LYS 310 HD2 0.01 0.12 -0.29 -0.04 1.69 1.49 1r5iC1 LYS 310 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 1r5iC1 LYS 310 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1r5iC1 LYS 310 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1r5iC1 GLN 311 H 0.02 0.19 0.13 -0.55 8.47 8.26 1r5iC1 GLN 311 HA 0.01 0.14 0.85 -0.75 4.36 4.61 1r5iC1 GLN 311 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1r5iC1 GLN 311 HB3 0.01 0.09 -0.03 -0.04 2.02 2.05 1r5iC1 GLN 311 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.23 1r5iC1 GLN 311 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1r5iC1 GLN 311 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1r5iC1 GLN 311 HE22 0.01 0.01 -0.19 -0.04 7.69 7.49 1r5iC1 ASN 312 H 0.01 0.13 0.11 -0.55 8.53 8.23 1r5iC1 ASN 312 HA 0.01 0.01 0.45 -0.75 4.76 4.47 1r5iC1 ASN 312 HB2 0.00 0.10 0.03 -0.04 2.88 2.97 1r5iC1 ASN 312 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1r5iC1 ASN 312 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1r5iC1 ASN 312 HD22 0.00 0.10 -0.13 -0.04 7.74 7.67 1r5iC1 THR 313 H 0.00 0.07 0.18 -0.55 8.28 7.98 1r5iC1 THR 313 HA 0.00 0.10 0.54 -0.75 4.39 4.27 1r5iC1 THR 313 HB 0.00 -0.04 0.08 -0.04 4.32 4.33 1r5iC1 THR 313 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1r5iC1 LEU 314 H 0.00 0.15 0.15 -0.55 8.37 8.13 1r5iC1 LEU 314 HA 0.00 0.18 0.95 -0.75 4.35 4.72 1r5iC1 LEU 314 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1r5iC1 LEU 314 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 1r5iC1 LEU 314 HG 0.00 0.04 -0.17 -0.04 1.64 1.48 1r5iC1 LEU 314 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1r5iC1 LEU 314 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1r5iC1 LYS 315 H 0.00 0.14 0.11 -0.55 8.42 8.11 1r5iC1 LYS 315 HA 0.00 0.02 0.52 -0.75 4.32 4.10 1r5iC1 LYS 315 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 1r5iC1 LYS 315 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1r5iC1 LYS 315 HG2 0.00 -0.02 0.00 -0.04 1.46 1.41 1r5iC1 LYS 315 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.36 1r5iC1 LYS 315 HD2 0.00 -0.13 -0.07 -0.04 1.69 1.45 1r5iC1 LYS 315 HD3 0.00 0.55 -0.34 -0.04 1.68 1.85 1r5iC1 LYS 315 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1r5iC1 LYS 315 HE3 0.00 -0.09 -0.03 -0.04 2.99 2.82 1r5iC1 LEU 316 H 0.00 0.07 0.17 -0.55 8.37 8.06 1r5iC1 LEU 316 HA 0.00 -0.01 0.31 -0.75 4.35 3.90 1r5iC1 LEU 316 HB2 0.00 0.04 0.05 -0.04 1.64 1.68 1r5iC1 LEU 316 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 1r5iC1 LEU 316 HG 0.00 0.00 0.13 -0.04 1.64 1.73 1r5iC1 LEU 316 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1r5iC1 LEU 316 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1r5iC1 ALA 317 H 0.00 0.03 0.13 -0.55 8.40 8.01 1r5iC1 ALA 317 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 1r5iC1 ALA 317 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1r5iC1 THR 318 H 0.00 0.02 0.10 -0.55 8.28 7.86 1r5iC1 THR 318 HA 0.00 0.03 0.20 -0.75 4.39 3.87 1r5iC1 THR 318 HB 0.00 -0.05 -0.09 -0.04 4.32 4.14 1r5iC1 THR 318 HG23 0.00 0.08 -0.00 -0.04 1.22 1.26