============================================================================= 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 8 1.040 36.152 -15.543 -5.659 -99.200 -91.000 TRP6 8 1.020 37.341 -14.624 -7.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krbB1 ASP 45 HA -0.01 -0.02 0.21 -0.75 4.63 4.05 2krbB1 ASP 45 HB2 0.02 -0.01 0.05 -0.04 2.71 2.72 2krbB1 ASP 45 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2krbB1 GLU 46 H 0.02 0.46 0.23 -0.55 8.60 8.76 2krbB1 GLU 46 HA 0.01 0.10 0.46 -0.75 4.29 4.11 2krbB1 GLU 46 HB2 0.01 -0.18 0.08 -0.04 2.09 1.96 2krbB1 GLU 46 HB3 0.00 0.11 0.16 -0.04 1.99 2.23 2krbB1 GLU 46 HG2 0.00 0.16 -0.52 -0.04 2.34 1.94 2krbB1 GLU 46 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.12 2krbB1 ASP 47 H 0.01 0.18 0.14 -0.55 8.40 8.18 2krbB1 ASP 47 HA 0.02 0.12 0.38 -0.75 4.63 4.39 2krbB1 ASP 47 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 2krbB1 ASP 47 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 2krbB1 VAL 48 H 0.01 -0.03 -0.56 -0.55 8.24 7.12 2krbB1 VAL 48 HA 0.01 0.04 0.35 -0.75 4.13 3.77 2krbB1 VAL 48 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 2krbB1 VAL 48 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2krbB1 VAL 48 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2krbB1 LYS 49 H 0.02 0.34 -0.12 -0.55 8.42 8.11 2krbB1 LYS 49 HA 0.02 0.08 0.35 -0.75 4.32 4.02 2krbB1 LYS 49 HB2 0.02 0.00 -0.38 -0.04 1.87 1.47 2krbB1 LYS 49 HB3 0.03 -0.09 -0.05 -0.04 1.79 1.64 2krbB1 LYS 49 HG2 0.02 -0.09 0.11 -0.04 1.46 1.45 2krbB1 LYS 49 HG3 0.02 0.16 0.30 -0.04 1.46 1.90 2krbB1 LYS 49 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 2krbB1 LYS 49 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 2krbB1 LYS 49 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2krbB1 LYS 49 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 2krbB1 ASP 50 H 0.03 0.20 0.09 -0.55 8.40 8.18 2krbB1 ASP 50 HA 0.07 0.24 0.61 -0.75 4.63 4.79 2krbB1 ASP 50 HB2 0.02 -0.06 0.24 -0.04 2.71 2.87 2krbB1 ASP 50 HB3 0.03 0.09 0.04 -0.04 2.70 2.83 2krbB1 ASN 51 H 0.08 0.28 -0.28 -0.55 8.53 8.06 2krbB1 ASN 51 HA 0.07 0.07 0.29 -0.75 4.76 4.44 2krbB1 ASN 51 HB2 0.06 -0.03 0.02 -0.04 2.88 2.89 2krbB1 ASN 51 HB3 0.10 0.06 -0.01 -0.04 2.79 2.90 2krbB1 ASN 51 HD21 0.13 0.03 -0.03 -0.04 7.03 7.11 2krbB1 ASN 51 HD22 0.10 -0.01 0.04 -0.04 7.74 7.82 2krbB1 TRP 52 H 0.17 -0.07 -0.98 -0.55 7.97 6.55 2krbB1 TRP 52 HA 0.00 0.15 0.61 -0.75 4.62 4.62 2krbB1 TRP 52 HB2 0.00 0.02 -0.17 -0.04 3.23 3.04 2krbB1 TRP 52 HB3 0.00 0.00 -0.03 -0.04 3.23 3.16 2krbB1 TRP 52 HD1 0.00 -0.01 -0.01 -0.04 7.22 7.17 2krbB1 TRP 52 HE1 0.00 -0.03 0.04 -0.04 10.20 10.17 2krbB1 TRP 52 HE3 0.00 0.09 0.10 -0.04 7.59 7.74 2krbB1 TRP 52 HZ2 0.00 -0.02 0.03 -0.04 7.44 7.40 2krbB1 TRP 52 HZ3 0.00 -0.02 0.03 -0.04 7.13 7.11 2krbB1 TRP 52 HH2 0.00 -0.03 0.02 -0.04 7.19 7.14 2krbB1 ASP 53 H 0.02 0.40 0.05 -0.55 8.40 8.33 2krbB1 ASP 53 HA -0.08 0.17 0.67 -0.75 4.63 4.64 2krbB1 ASP 53 HB2 -0.00 0.05 0.25 -0.04 2.71 2.97 2krbB1 ASP 53 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.86 2krbB1 ASP 54 H -0.04 0.25 0.24 -0.55 8.40 8.31 2krbB1 ASP 54 HA -0.07 0.14 0.38 -0.75 4.63 4.33 2krbB1 ASP 54 HB2 -0.08 0.00 -0.17 -0.04 2.71 2.42 2krbB1 ASP 54 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.60 2krbB1 ASP 55 H -0.04 0.35 0.05 -0.55 8.40 8.21 2krbB1 ASP 55 HA -0.02 0.13 0.11 -0.75 4.63 4.10 2krbB1 ASP 55 HB2 -0.02 0.08 -0.12 -0.04 2.71 2.61 2krbB1 ASP 55 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68