============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 10 1.040 60.487 52.877 98.069 -99.200 -91.000 TRP6 10 1.020 61.164 51.058 96.714 -99.200 -91.000 PHE 17 1.000 53.550 42.450 98.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d10G1 SER 339 HA -0.00 -0.08 0.15 -0.75 4.49 3.81 2d10G1 SER 340 H -0.00 0.02 0.04 -0.55 8.46 7.98 2d10G1 SER 340 HA -0.00 0.17 0.71 -0.75 4.49 4.62 2d10G1 LYS 341 H -0.00 0.10 0.11 -0.55 8.42 8.07 2d10G1 LYS 341 HA -0.00 0.06 0.55 -0.75 4.32 4.18 2d10G1 ARG 342 H -0.00 0.13 0.17 -0.55 8.46 8.20 2d10G1 ARG 342 HA -0.01 0.10 0.56 -0.75 4.34 4.23 2d10G1 ALA 343 H -0.02 0.06 0.12 -0.55 8.40 8.02 2d10G1 ALA 343 HA -0.01 0.13 0.56 -0.75 4.34 4.26 2d10G1 ALA 343 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 2d10G1 PRO 344 HA -0.01 0.02 0.35 -0.51 4.44 4.29 2d10G1 PRO 344 HB2 -0.01 0.07 -0.09 -0.04 2.28 2.22 2d10G1 PRO 344 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2d10G1 PRO 344 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2d10G1 PRO 344 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 2d10G1 PRO 344 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 2d10G1 PRO 344 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 2d10G1 GLN 345 H -0.00 0.08 0.15 -0.55 8.47 8.15 2d10G1 GLN 345 HA -0.01 0.13 0.61 -0.75 4.36 4.35 2d10G1 MET 346 H -0.00 0.32 0.21 -0.55 8.47 8.45 2d10G1 MET 346 HA 0.02 0.04 0.47 -0.75 4.52 4.29 2d10G1 MET 346 HB2 0.00 -0.09 0.04 -0.04 2.15 2.06 2d10G1 MET 346 HB3 -0.00 0.17 -0.14 -0.04 2.03 2.01 2d10G1 MET 346 HG2 -0.04 0.06 -0.18 -0.04 2.63 2.42 2d10G1 MET 346 HG3 -0.06 -0.02 -0.29 -0.04 2.56 2.16 2d10G1 MET 346 HE3 -0.02 0.01 -0.27 -0.04 2.10 1.78 2d10G1 ASP 347 H 0.05 0.12 0.15 -0.55 8.40 8.16 2d10G1 ASP 347 HA 0.16 0.20 0.69 -0.75 4.63 4.93 2d10G1 ASP 347 HB2 0.12 -0.01 0.17 -0.04 2.71 2.95 2d10G1 ASP 347 HB3 0.08 0.10 0.13 -0.04 2.70 2.97 2d10G1 TRP 348 H 0.46 0.20 0.19 -0.55 7.97 8.27 2d10G1 TRP 348 HA -0.01 0.13 0.30 -0.75 4.62 4.29 2d10G1 TRP 348 HB2 -0.01 -0.01 0.16 -0.04 3.23 3.33 2d10G1 TRP 348 HB3 -0.01 0.05 0.02 -0.04 3.23 3.25 2d10G1 TRP 348 HD1 -0.01 -0.05 0.11 -0.04 7.22 7.23 2d10G1 TRP 348 HE1 -0.01 0.04 0.03 -0.04 10.20 10.22 2d10G1 TRP 348 HE3 -0.02 -0.03 0.02 -0.04 7.59 7.51 2d10G1 TRP 348 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.41 2d10G1 TRP 348 HZ3 -0.04 0.02 0.01 -0.04 7.13 7.07 2d10G1 TRP 348 HH2 -0.03 0.02 0.01 -0.04 7.19 7.15 2d10G1 SER 349 H 0.17 0.07 -0.21 -0.55 8.46 7.95 2d10G1 SER 349 HA 0.11 0.12 0.52 -0.75 4.49 4.48 2d10G1 SER 349 HB2 0.07 -0.04 0.06 -0.04 3.95 4.00 2d10G1 SER 349 HB3 0.06 0.07 -0.01 -0.04 3.93 4.01 2d10G1 LYS 350 H 0.06 0.20 -0.18 -0.55 8.42 7.94 2d10G1 LYS 350 HA 0.03 0.08 0.48 -0.75 4.32 4.15 2d10G1 LYS 351 H -0.01 0.21 -0.43 -0.55 8.42 7.64 2d10G1 LYS 351 HA -0.05 0.10 0.45 -0.75 4.32 4.06 2d10G1 LYS 351 HB2 -0.21 0.14 0.14 -0.04 1.87 1.90 2d10G1 LYS 351 HB3 -0.25 0.01 -0.03 -0.04 1.79 1.49 2d10G1 LYS 351 HG2 -0.19 0.04 -0.09 -0.04 1.46 1.17 2d10G1 LYS 351 HG3 -0.15 0.09 -0.21 -0.04 1.46 1.15 2d10G1 LYS 351 HD2 -0.93 -0.06 -0.01 -0.04 1.69 0.65 2d10G1 LYS 351 HD3 -0.59 0.02 -0.04 -0.04 1.68 1.03 2d10G1 LYS 351 HE2 -0.23 -0.03 -0.34 -0.04 2.99 2.35 2d10G1 LYS 351 HE3 -0.67 -0.05 -0.03 -0.04 2.99 2.20 2d10G1 ASN 352 H 0.01 0.39 -0.02 -0.55 8.53 8.37 2d10G1 ASN 352 HA 0.08 0.06 0.41 -0.75 4.76 4.55 2d10G1 ASN 352 HB2 0.07 0.09 0.16 -0.04 2.88 3.15 2d10G1 ASN 352 HB3 0.08 0.01 -0.01 -0.04 2.79 2.83 2d10G1 ASN 352 HD21 0.18 -0.04 0.01 -0.04 7.03 7.13 2d10G1 ASN 352 HD22 0.12 0.02 0.06 -0.04 7.74 7.90 2d10G1 GLU 353 H 0.05 0.32 -0.28 -0.55 8.60 8.14 2d10G1 GLU 353 HA 0.04 0.05 0.42 -0.75 4.29 4.05 2d10G1 GLU 353 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 2d10G1 GLU 353 HB3 0.03 0.07 0.09 -0.04 1.99 2.14 2d10G1 GLU 353 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 2d10G1 GLU 353 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 2d10G1 LEU 354 H 0.04 0.42 -0.21 -0.55 8.37 8.07 2d10G1 LEU 354 HA 0.02 0.03 0.45 -0.75 4.35 4.10 2d10G1 LEU 354 HB2 0.02 0.16 0.17 -0.04 1.64 1.94 2d10G1 LEU 354 HB3 0.03 0.07 0.06 -0.04 1.64 1.77 2d10G1 LEU 354 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 2d10G1 LEU 354 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2d10G1 LEU 354 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2d10G1 PHE 355 H 0.17 0.45 -0.25 -0.55 8.34 8.15 2d10G1 PHE 355 HA -0.03 0.03 0.46 -0.75 4.62 4.33 2d10G1 PHE 355 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 2d10G1 PHE 355 HB3 -0.03 0.08 0.11 -0.04 3.06 3.19 2d10G1 PHE 355 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 2d10G1 PHE 355 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.29 2d10G1 PHE 355 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.24 2d10G1 SER 356 H 0.05 0.35 -0.27 -0.55 8.46 8.04 2d10G1 SER 356 HA -0.15 0.05 0.52 -0.75 4.49 4.15 2d10G1 SER 356 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 2d10G1 SER 356 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.85 2d10G1 ASN 357 H -0.03 0.29 -0.18 -0.55 8.53 8.07 2d10G1 ASN 357 HA -0.04 0.07 0.45 -0.75 4.76 4.48 2d10G1 ASN 357 HB2 -0.02 0.07 0.09 -0.04 2.88 2.99 2d10G1 ASN 357 HB3 -0.02 -0.03 0.08 -0.04 2.79 2.77 2d10G1 ASN 357 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 2d10G1 ASN 357 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 2d10G1 LEU 358 H -0.11 0.21 -0.61 -0.55 8.37 7.31 2d10G1 LEU 358 HA -0.05 0.03 0.14 -0.75 4.35 3.72 2d10G1 LEU 358 HB2 -0.21 0.21 0.04 -0.04 1.64 1.65 2d10G1 LEU 358 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.49 2d10G1 LEU 358 HG -0.02 0.27 0.05 -0.04 1.64 1.91 2d10G1 LEU 358 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 2d10G1 LEU 358 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81