============================================================================= 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. TRP 5 1.040 3.752 52.827 85.853 -99.200 -91.000 TRP6 5 1.020 2.463 53.511 87.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u91C1 GLU 1 HA -0.01 -0.06 0.14 -0.75 4.29 3.60 1u91C1 GLU 1 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.04 1u91C1 GLU 1 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1u91C1 GLU 1 HG2 -0.04 0.15 -0.35 -0.04 2.34 2.06 1u91C1 GLU 1 HG3 -0.04 -0.00 -0.05 -0.04 2.34 2.20 1u91C1 ASN 2 H -0.02 0.06 0.05 -0.55 8.53 8.08 1u91C1 ASN 2 HA -0.01 0.04 0.45 -0.75 4.76 4.48 1u91C1 ASN 2 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.85 1u91C1 ASN 2 HB3 -0.03 0.14 -0.03 -0.04 2.79 2.83 1u91C1 ASN 2 HD22 -0.01 0.58 -0.10 -0.04 7.74 8.16 1u91C1 ASP 3 H -0.01 0.04 0.15 -0.55 8.40 8.03 1u91C1 ASP 3 HA -0.06 0.12 0.46 -0.75 4.63 4.41 1u91C1 ASP 3 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 1u91C1 ASP 3 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 1u91C1 LYS 4 H -0.24 0.12 0.15 -0.55 8.42 7.90 1u91C1 LYS 4 HA -0.39 0.13 0.33 -0.75 4.32 3.64 1u91C1 LYS 4 HB2 -0.53 -0.00 0.16 -0.04 1.87 1.45 1u91C1 LYS 4 HB3 -1.51 -0.04 0.06 -0.04 1.79 0.26 1u91C1 LYS 4 HG2 -2.05 0.02 -0.07 -0.04 1.46 -0.68 1u91C1 LYS 4 HG3 -0.69 0.03 0.08 -0.04 1.46 0.83 1u91C1 LYS 4 HD2 -0.41 -0.01 0.03 -0.04 1.69 1.26 1u91C1 LYS 4 HD3 -0.79 -0.02 -0.00 -0.04 1.68 0.83 1u91C1 LYS 4 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.82 1u91C1 LYS 4 HE3 -0.47 0.00 -0.01 -0.04 2.99 2.48 1u91C1 TRP 5 H -0.09 -0.05 -0.33 -0.55 7.97 6.95 1u91C1 TRP 5 HA 0.00 0.30 0.84 -0.75 4.62 5.00 1u91C1 TRP 5 HB2 0.00 -0.04 0.01 -0.04 3.23 3.16 1u91C1 TRP 5 HB3 0.00 0.03 0.11 -0.04 3.23 3.33 1u91C1 TRP 5 HD1 0.00 -0.01 -0.01 -0.04 7.22 7.16 1u91C1 TRP 5 HE1 0.00 0.01 -0.01 -0.04 10.20 10.15 1u91C1 TRP 5 HE3 0.00 0.07 -0.04 -0.04 7.59 7.58 1u91C1 TRP 5 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1u91C1 TRP 5 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1u91C1 TRP 5 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 1u91C1 ALA 6 H 0.03 0.39 -0.33 -0.55 8.40 7.94 1u91C1 ALA 6 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1u91C1 ALA 6 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1u91C1 SER 7 H 0.04 0.09 0.05 -0.55 8.46 8.09 1u91C1 SER 7 HA 0.03 0.14 0.19 -0.75 4.49 4.10 1u91C1 SER 7 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1u91C1 SER 7 HB3 0.02 0.03 0.06 -0.04 3.93 4.00