============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 1 1.040 94.149 81.252 20.666 -99.200 -91.000 TRP6 1 1.020 96.175 80.691 19.567 -99.200 -91.000 TRP 2 1.040 95.582 83.766 23.782 -99.200 -91.000 TRP6 2 1.020 96.947 83.895 21.857 -99.200 -91.000 PHE 9 1.000 68.041 92.114 34.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn2H1 TRP 3 HA -0.38 -0.01 0.21 -0.75 4.62 3.69 1xn2H1 TRP 3 HB2 -0.34 0.03 0.09 -0.04 3.23 2.97 1xn2H1 TRP 3 HB3 -0.56 -0.33 0.19 -0.04 3.23 2.50 1xn2H1 TRP 3 HD1 -0.48 0.03 0.03 -0.04 7.22 6.76 1xn2H1 TRP 3 HE1 -0.35 0.01 -0.01 -0.04 10.20 9.80 1xn2H1 TRP 3 HE3 -0.39 0.01 0.09 -0.04 7.59 7.25 1xn2H1 TRP 3 HZ2 -0.20 0.00 -0.01 -0.04 7.44 7.19 1xn2H1 TRP 3 HZ3 -0.15 -0.00 0.02 -0.04 7.13 6.95 1xn2H1 TRP 3 HH2 -0.09 -0.00 -0.00 -0.04 7.19 7.06 1xn2H1 TRP 4 H -0.01 -0.09 0.18 -0.55 7.97 7.49 1xn2H1 TRP 4 HA -0.02 0.08 0.34 -0.75 4.62 4.26 1xn2H1 TRP 4 HB2 -0.16 -0.05 0.06 -0.04 3.23 3.04 1xn2H1 TRP 4 HB3 -0.25 0.17 0.21 -0.04 3.23 3.32 1xn2H1 TRP 4 HD1 -0.14 0.02 -0.20 -0.04 7.22 6.87 1xn2H1 TRP 4 HE1 -0.22 0.02 -0.06 -0.04 10.20 9.89 1xn2H1 TRP 4 HE3 -0.62 0.09 -0.04 -0.04 7.59 6.97 1xn2H1 TRP 4 HZ2 -0.30 -0.01 -0.04 -0.04 7.44 7.05 1xn2H1 TRP 4 HZ3 -0.73 -0.01 -0.02 -0.04 7.13 6.32 1xn2H1 TRP 4 HH2 -0.40 -0.02 -0.02 -0.04 7.19 6.70 1xn2H1 SER 5 H 0.19 0.08 0.21 -0.55 8.46 8.38 1xn2H1 SER 5 HA 0.15 0.05 0.25 -0.75 4.49 4.18 1xn2H1 SER 5 HB2 0.11 -0.20 0.32 -0.04 3.95 4.13 1xn2H1 SER 5 HB3 0.16 0.93 0.88 -0.04 3.93 5.85 1xn2H1 GLU 6 H 0.11 0.09 0.10 -0.55 8.60 8.36 1xn2H1 GLU 6 HA 0.07 -0.05 0.43 -0.75 4.29 4.00 1xn2H1 GLU 6 HB2 0.16 0.06 -0.17 -0.04 2.09 2.11 1xn2H1 GLU 6 HB3 0.11 0.03 0.21 -0.04 1.99 2.29 1xn2H1 GLU 6 HG2 0.06 0.10 -0.07 -0.04 2.34 2.39 1xn2H1 GLU 6 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1xn2H1 VAL 7 H 0.05 0.16 0.18 -0.55 8.24 8.08 1xn2H1 VAL 7 HA 0.04 0.21 0.91 -0.75 4.13 4.54 1xn2H1 VAL 7 HB 0.03 0.00 0.04 -0.04 2.12 2.15 1xn2H1 VAL 7 HG13 0.04 0.00 -0.05 -0.04 0.97 0.91 1xn2H1 VAL 7 HG23 0.03 -0.00 0.06 -0.04 0.95 0.99 1xn2H1 ASN 8 H 0.03 0.20 0.06 -0.55 8.53 8.27 1xn2H1 ASN 8 HA 0.03 0.20 0.51 -0.75 4.76 4.74 1xn2H1 ASN 8 HB2 0.03 0.01 -0.02 -0.04 2.88 2.86 1xn2H1 ASN 8 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 1xn2H1 ASN 8 HD21 0.05 -0.00 -0.20 -0.04 7.03 6.83 1xn2H1 ASN 8 HD22 0.05 0.01 -0.32 -0.04 7.74 7.44 1xn2H1 ALA 11 HA 0.03 -0.09 0.26 -0.75 4.34 3.80 1xn2H1 ALA 11 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1xn2H1 GLU 12 H 0.05 0.05 0.15 -0.55 8.60 8.31 1xn2H1 GLU 12 HA 0.07 0.09 0.65 -0.75 4.29 4.35 1xn2H1 GLU 12 HB2 0.04 0.00 0.07 -0.04 2.09 2.16 1xn2H1 GLU 12 HB3 0.04 -0.03 0.07 -0.04 1.99 2.02 1xn2H1 GLU 12 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1xn2H1 GLU 12 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1xn2H1 PHE 13 H 0.14 0.08 0.05 -0.55 8.34 8.06 1xn2H1 PHE 13 HA 0.00 0.22 0.58 -0.75 4.62 4.68 1xn2H1 PHE 13 HB2 0.00 0.11 -0.24 -0.04 3.15 2.99 1xn2H1 PHE 13 HB3 0.00 -0.00 0.01 -0.04 3.06 3.03 1xn2H1 PHE 13 HD2 0.00 0.03 0.03 -0.04 7.28 7.30 1xn2H1 PHE 13 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1xn2H1 PHE 13 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27