============================================================================= 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 46.202 74.623 69.288 -99.200 -91.000 TRP6 1 1.020 44.276 74.944 67.944 -99.200 -91.000 TRP 2 1.040 45.683 81.612 68.134 -99.200 -91.000 TRP6 2 1.020 47.074 81.590 66.221 -99.200 -91.000 PHE 9 1.000 18.637 89.153 79.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn2G1 TRP 3 HA -0.22 -0.04 0.19 -0.75 4.62 3.79 1xn2G1 TRP 3 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.22 1xn2G1 TRP 3 HB3 0.07 -0.02 -0.03 -0.04 3.23 3.21 1xn2G1 TRP 3 HD1 0.03 -0.00 -0.08 -0.04 7.22 7.13 1xn2G1 TRP 3 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.09 1xn2G1 TRP 3 HE3 -0.31 0.03 0.07 -0.04 7.59 7.34 1xn2G1 TRP 3 HZ2 -0.05 -0.02 -0.03 -0.04 7.44 7.31 1xn2G1 TRP 3 HZ3 -0.26 0.00 0.03 -0.04 7.13 6.86 1xn2G1 TRP 3 HH2 -0.11 -0.01 0.01 -0.04 7.19 7.04 1xn2G1 TRP 4 H -1.85 0.17 0.10 -0.55 7.97 5.84 1xn2G1 TRP 4 HA -0.53 -0.03 0.34 -0.75 4.62 3.65 1xn2G1 TRP 4 HB2 -0.23 -0.02 0.14 -0.04 3.23 3.08 1xn2G1 TRP 4 HB3 -0.17 0.38 0.35 -0.04 3.23 3.76 1xn2G1 TRP 4 HD1 -0.21 0.05 -0.33 -0.04 7.22 6.70 1xn2G1 TRP 4 HE1 -0.09 -0.03 -0.09 -0.04 10.20 9.96 1xn2G1 TRP 4 HE3 0.01 0.41 -0.27 -0.04 7.59 7.70 1xn2G1 TRP 4 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.31 1xn2G1 TRP 4 HZ3 0.05 0.02 -0.03 -0.04 7.13 7.13 1xn2G1 TRP 4 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.11 1xn2G1 SER 5 H -0.15 0.14 0.16 -0.55 8.46 8.07 1xn2G1 SER 5 HA -0.35 0.20 0.89 -0.75 4.49 4.48 1xn2G1 SER 5 HB2 -0.20 0.03 0.00 -0.04 3.95 3.73 1xn2G1 SER 5 HB3 -0.13 -0.02 0.06 -0.04 3.93 3.80 1xn2G1 GLU 6 H -0.07 0.28 0.16 -0.55 8.60 8.42 1xn2G1 GLU 6 HA -0.00 0.08 0.59 -0.75 4.29 4.21 1xn2G1 GLU 6 HB2 0.06 0.07 -0.30 -0.04 2.09 1.88 1xn2G1 GLU 6 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1xn2G1 GLU 6 HG2 0.01 0.10 -0.13 -0.04 2.34 2.27 1xn2G1 GLU 6 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1xn2G1 VAL 7 H -0.00 0.19 0.15 -0.55 8.24 8.02 1xn2G1 VAL 7 HA -0.00 0.21 1.03 -0.75 4.13 4.62 1xn2G1 VAL 7 HB 0.00 -0.01 0.03 -0.04 2.12 2.11 1xn2G1 VAL 7 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1xn2G1 VAL 7 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 1xn2G1 ASN 8 H 0.00 0.19 0.06 -0.55 8.53 8.24 1xn2G1 ASN 8 HA 0.00 0.20 0.51 -0.75 4.76 4.71 1xn2G1 ASN 8 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.81 1xn2G1 ASN 8 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1xn2G1 ASN 8 HD21 0.01 0.00 -0.21 -0.04 7.03 6.80 1xn2G1 ASN 8 HD22 0.01 -0.01 -0.33 -0.04 7.74 7.37 1xn2G1 ALA 11 HA 0.03 -0.08 0.27 -0.75 4.34 3.80 1xn2G1 ALA 11 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 1xn2G1 GLU 12 H 0.05 0.06 0.15 -0.55 8.60 8.31 1xn2G1 GLU 12 HA 0.07 0.10 0.70 -0.75 4.29 4.40 1xn2G1 GLU 12 HB2 0.04 -0.01 0.13 -0.04 2.09 2.20 1xn2G1 GLU 12 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1xn2G1 GLU 12 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1xn2G1 GLU 12 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1xn2G1 PHE 13 H 0.14 0.08 0.05 -0.55 8.34 8.06 1xn2G1 PHE 13 HA 0.00 0.20 0.55 -0.75 4.62 4.61 1xn2G1 PHE 13 HB2 0.00 0.11 -0.26 -0.04 3.15 2.96 1xn2G1 PHE 13 HB3 0.00 0.01 -0.01 -0.04 3.06 3.01 1xn2G1 PHE 13 HD2 0.00 0.02 0.02 -0.04 7.28 7.29 1xn2G1 PHE 13 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 1xn2G1 PHE 13 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27