============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 12 1.040 6.794 6.439 -1.684 -99.200 -91.000 TRP6 12 1.020 6.042 8.614 -2.202 -99.200 -91.000 TYR 15 0.840 -1.061 8.670 5.656 -99.200 -91.000 TYR 23 0.840 -3.626 12.582 1.192 -99.200 -91.000 TYR 24 0.840 -1.118 6.266 -3.096 -99.200 -91.000 TRP 34 1.040 -2.819 15.112 -6.047 -99.200 -91.000 TRP6 34 1.020 -4.670 15.146 -4.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yshA4 GLY 1 HA2 0.01 -0.02 0.13 -0.51 4.01 3.61 2yshA4 GLY 1 HA3 0.01 -0.08 0.19 -0.51 4.01 3.62 2yshA4 SER 2 H 0.01 0.14 0.06 -0.55 8.46 8.12 2yshA4 SER 2 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2yshA4 SER 2 HB2 0.00 0.01 -0.08 -0.04 3.95 3.85 2yshA4 SER 2 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2yshA4 SER 3 H -0.00 0.17 0.10 -0.55 8.46 8.18 2yshA4 SER 3 HA -0.00 0.10 0.68 -0.75 4.49 4.51 2yshA4 SER 3 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2yshA4 SER 3 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2yshA4 GLY 4 H -0.00 0.09 0.12 -0.55 8.43 8.10 2yshA4 GLY 4 HA2 -0.00 0.21 0.86 -0.51 4.01 4.57 2yshA4 GLY 4 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 2yshA4 SER 5 H -0.00 0.06 0.14 -0.55 8.46 8.11 2yshA4 SER 5 HA -0.01 0.16 0.76 -0.75 4.49 4.65 2yshA4 SER 5 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 2yshA4 SER 5 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 2yshA4 SER 6 H -0.01 0.10 0.10 -0.55 8.46 8.11 2yshA4 SER 6 HA -0.02 -0.02 0.28 -0.75 4.49 3.97 2yshA4 SER 6 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2yshA4 SER 6 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.82 2yshA4 GLY 7 H -0.03 0.04 0.13 -0.55 8.43 8.02 2yshA4 GLY 7 HA2 -0.03 0.14 0.64 -0.51 4.01 4.25 2yshA4 GLY 7 HA3 -0.04 -0.06 0.39 -0.51 4.01 3.79 2yshA4 LEU 8 H -0.10 0.06 0.12 -0.55 8.37 7.91 2yshA4 LEU 8 HA -0.16 0.23 0.81 -0.75 4.35 4.47 2yshA4 LEU 8 HB2 -0.17 0.04 -0.01 -0.04 1.64 1.46 2yshA4 LEU 8 HB3 -0.27 -0.00 0.07 -0.04 1.64 1.40 2yshA4 LEU 8 HG -0.24 -0.06 -0.00 -0.04 1.64 1.29 2yshA4 LEU 8 HD13 -0.93 0.00 -0.14 -0.04 0.93 -0.18 2yshA4 LEU 8 HD23 -0.21 0.00 -0.23 -0.04 0.89 0.41 2yshA4 PRO 9 HA -0.01 0.12 0.39 -0.51 4.44 4.43 2yshA4 PRO 9 HB2 0.10 0.04 -0.09 -0.04 2.28 2.29 2yshA4 PRO 9 HB3 0.00 0.05 0.07 -0.04 2.02 2.09 2yshA4 PRO 9 HG2 0.13 -0.10 0.01 -0.04 2.03 2.02 2yshA4 PRO 9 HG3 -0.14 0.11 0.04 -0.04 2.03 2.00 2yshA4 PRO 9 HD2 -0.28 0.02 0.21 -0.04 3.68 3.59 2yshA4 PRO 9 HD3 -0.18 0.24 0.18 -0.04 3.65 3.84 2yshA4 PRO 10 HA 0.01 0.09 0.45 -0.51 4.44 4.48 2yshA4 PRO 10 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 2yshA4 PRO 10 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 2yshA4 PRO 10 HG2 0.03 0.02 0.16 -0.04 2.03 2.20 2yshA4 PRO 10 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2yshA4 PRO 10 HD2 0.03 0.08 0.18 -0.04 3.68 3.92 2yshA4 PRO 10 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2yshA4 GLY 11 H 0.05 0.34 0.27 -0.55 8.43 8.55 2yshA4 GLY 11 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 2yshA4 GLY 11 HA3 0.02 0.10 0.52 -0.51 4.01 4.15 2yshA4 TRP 12 H 0.28 0.34 0.07 -0.55 7.97 8.12 2yshA4 TRP 12 HA -0.07 -0.01 0.64 -0.75 4.62 4.43 2yshA4 TRP 12 HB2 -0.13 0.10 0.11 -0.04 3.23 3.27 2yshA4 TRP 12 HB3 -0.16 0.02 -0.08 -0.04 3.23 2.97 2yshA4 TRP 12 HD1 -0.04 -0.01 -0.11 -0.04 7.22 7.02 2yshA4 TRP 12 HE1 -0.01 0.05 -0.06 -0.04 10.20 10.14 2yshA4 TRP 12 HE3 0.01 0.04 -0.18 -0.04 7.59 7.42 2yshA4 TRP 12 HZ2 0.01 0.15 -0.09 -0.04 7.44 7.47 2yshA4 TRP 12 HZ3 0.06 0.09 -0.17 -0.04 7.13 7.07 2yshA4 TRP 12 HH2 0.03 0.04 -0.03 -0.04 7.19 7.19 2yshA4 GLN 13 H -0.05 0.23 0.25 -0.55 8.47 8.36 2yshA4 GLN 13 HA -0.19 0.18 0.87 -0.75 4.36 4.46 2yshA4 GLN 13 HB2 -0.17 0.12 0.16 -0.04 2.15 2.23 2yshA4 GLN 13 HB3 -0.62 0.03 0.01 -0.04 2.02 1.40 2yshA4 GLN 13 HG2 -0.09 0.04 -0.11 -0.04 2.40 2.19 2yshA4 GLN 13 HG3 -0.07 -0.01 0.01 -0.04 2.39 2.28 2yshA4 GLN 13 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.01 2yshA4 GLN 13 HE22 -0.05 0.01 0.01 -0.04 7.69 7.63 2yshA4 SER 14 H -0.39 0.21 0.18 -0.55 8.46 7.92 2yshA4 SER 14 HA -0.06 0.12 1.06 -0.75 4.49 4.84 2yshA4 SER 14 HB2 -0.13 0.01 0.10 -0.04 3.95 3.89 2yshA4 SER 14 HB3 0.11 0.05 0.00 -0.04 3.93 4.04 2yshA4 TYR 15 H -0.25 0.65 0.40 -0.55 8.29 8.55 2yshA4 TYR 15 HA -0.10 0.20 0.91 -0.75 4.56 4.81 2yshA4 TYR 15 HB2 -0.80 0.01 -0.06 -0.04 3.06 2.16 2yshA4 TYR 15 HB3 -0.17 -0.02 0.11 -0.04 2.98 2.86 2yshA4 TYR 15 HD2 -0.13 0.02 -0.07 -0.04 7.15 6.92 2yshA4 TYR 15 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.71 2yshA4 LEU 16 H 0.13 0.19 0.17 -0.55 8.37 8.32 2yshA4 LEU 16 HA 0.18 0.12 1.18 -0.75 4.35 5.07 2yshA4 LEU 16 HB2 0.11 -0.05 0.11 -0.04 1.64 1.77 2yshA4 LEU 16 HB3 0.13 0.13 0.01 -0.04 1.64 1.87 2yshA4 LEU 16 HG 0.08 -0.08 -0.21 -0.04 1.64 1.39 2yshA4 LEU 16 HD13 0.07 0.01 -0.03 -0.04 0.93 0.93 2yshA4 LEU 16 HD23 0.09 0.05 -0.07 -0.04 0.89 0.93 2yshA4 SER 17 H 0.36 0.61 0.18 -0.55 8.46 9.07 2yshA4 SER 17 HA 0.21 0.14 0.41 -0.75 4.49 4.49 2yshA4 SER 17 HB2 0.10 -0.02 0.07 -0.04 3.95 4.05 2yshA4 SER 17 HB3 0.05 0.06 0.01 -0.04 3.93 4.00 2yshA4 PRO 18 HA 0.06 0.15 0.39 -0.51 4.44 4.53 2yshA4 PRO 18 HB2 0.03 0.04 0.12 -0.04 2.28 2.43 2yshA4 PRO 18 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2yshA4 PRO 18 HG2 0.02 0.03 -0.01 -0.04 2.03 2.02 2yshA4 PRO 18 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2yshA4 PRO 18 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 2yshA4 PRO 18 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2yshA4 GLN 19 H 0.08 -0.12 -0.96 -0.55 8.47 6.93 2yshA4 GLN 19 HA 0.04 0.26 0.89 -0.75 4.36 4.80 2yshA4 GLN 19 HB2 0.07 -0.10 -0.01 -0.04 2.15 2.07 2yshA4 GLN 19 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 2yshA4 GLN 19 HG2 0.03 0.06 -0.03 -0.04 2.40 2.42 2yshA4 GLN 19 HG3 0.04 -0.04 -0.32 -0.04 2.39 2.04 2yshA4 GLN 19 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 2yshA4 GLN 19 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 2yshA4 GLY 20 H 0.09 0.21 -0.07 -0.55 8.43 8.12 2yshA4 GLY 20 HA2 0.07 0.07 0.30 -0.51 4.01 3.94 2yshA4 GLY 20 HA3 0.05 0.21 0.88 -0.51 4.01 4.64 2yshA4 ARG 21 H 0.11 -0.05 -0.08 -0.55 8.46 7.89 2yshA4 ARG 21 HA 0.10 0.15 0.47 -0.75 4.34 4.31 2yshA4 ARG 21 HB2 0.11 0.00 0.06 -0.04 1.90 2.04 2yshA4 ARG 21 HB3 0.28 -0.04 -0.04 -0.04 1.80 1.97 2yshA4 ARG 21 HG2 0.05 0.02 0.03 -0.04 1.67 1.72 2yshA4 ARG 21 HG3 0.17 0.00 0.15 -0.04 1.67 1.95 2yshA4 ARG 21 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 2yshA4 ARG 21 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 2yshA4 ARG 22 H 0.15 0.17 0.22 -0.55 8.46 8.45 2yshA4 ARG 22 HA 0.17 0.20 1.17 -0.75 4.34 5.13 2yshA4 ARG 22 HB2 0.09 0.06 0.04 -0.04 1.90 2.05 2yshA4 ARG 22 HB3 0.07 -0.04 0.16 -0.04 1.80 1.95 2yshA4 ARG 22 HG2 0.02 -0.11 -0.18 -0.04 1.67 1.35 2yshA4 ARG 22 HG3 0.08 0.26 0.10 -0.04 1.67 2.08 2yshA4 ARG 22 HD2 0.18 -0.02 -0.07 -0.04 3.22 3.28 2yshA4 ARG 22 HD3 0.09 0.03 -0.04 -0.04 3.22 3.26 2yshA4 TYR 23 H 0.02 0.72 0.36 -0.55 8.29 8.83 2yshA4 TYR 23 HA -0.24 -0.18 0.92 -0.75 4.56 4.30 2yshA4 TYR 23 HB2 -0.50 0.28 0.26 -0.04 3.06 3.07 2yshA4 TYR 23 HB3 -0.18 -0.03 -0.17 -0.04 2.98 2.57 2yshA4 TYR 23 HD2 -0.07 0.04 -0.19 -0.04 7.15 6.88 2yshA4 TYR 23 HE2 0.02 0.07 -0.58 -0.04 6.85 6.32 2yshA4 TYR 24 H -0.08 0.11 0.12 -0.55 8.29 7.88 2yshA4 TYR 24 HA -0.12 0.24 1.11 -0.75 4.56 5.04 2yshA4 TYR 24 HB2 0.12 -0.10 -0.19 -0.04 3.06 2.85 2yshA4 TYR 24 HB3 0.23 0.13 -0.01 -0.04 2.98 3.28 2yshA4 TYR 24 HD2 -0.10 0.02 -0.30 -0.04 7.15 6.73 2yshA4 TYR 24 HE2 -0.04 0.16 -0.36 -0.04 6.85 6.57 2yshA4 VAL 25 H 0.20 0.61 0.27 -0.55 8.24 8.77 2yshA4 VAL 25 HA 0.21 0.20 0.80 -0.75 4.13 4.58 2yshA4 VAL 25 HB 0.27 -0.02 -0.05 -0.04 2.12 2.27 2yshA4 VAL 25 HG13 0.06 0.02 -0.19 -0.04 0.97 0.81 2yshA4 VAL 25 HG23 0.29 -0.02 -0.24 -0.04 0.95 0.94 2yshA4 ASN 26 H -0.25 0.48 0.24 -0.55 8.53 8.45 2yshA4 ASN 26 HA -0.74 0.11 0.72 -0.75 4.76 4.10 2yshA4 ASN 26 HB2 -1.99 0.14 0.12 -0.04 2.88 1.10 2yshA4 ASN 26 HB3 -0.53 -0.27 0.13 -0.04 2.79 2.09 2yshA4 ASN 26 HD21 -1.72 0.12 -0.01 -0.04 7.03 5.38 2yshA4 ASN 26 HD22 -0.54 0.05 0.01 -0.04 7.74 7.22 2yshA4 THR 27 H -0.33 0.14 0.24 -0.55 8.28 7.79 2yshA4 THR 27 HA -0.09 0.25 0.78 -0.75 4.39 4.57 2yshA4 THR 27 HB -0.07 0.05 -0.02 -0.04 4.32 4.25 2yshA4 THR 27 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 2yshA4 THR 28 H -0.21 -0.00 0.14 -0.55 8.28 7.66 2yshA4 THR 28 HA -0.08 0.17 0.46 -0.75 4.39 4.18 2yshA4 THR 28 HB -0.14 -0.13 0.15 -0.04 4.32 4.16 2yshA4 THR 28 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.09 2yshA4 THR 29 H -0.19 -0.03 -0.03 -0.55 8.28 7.48 2yshA4 THR 29 HA -0.06 0.18 0.45 -0.75 4.39 4.21 2yshA4 THR 29 HB -0.03 0.08 -0.02 -0.04 4.32 4.31 2yshA4 THR 29 HG23 -0.07 -0.00 -0.01 -0.04 1.22 1.10 2yshA4 ASN 30 H -0.18 -0.20 -0.64 -0.55 8.53 6.97 2yshA4 ASN 30 HA -0.10 0.35 0.18 -0.75 4.76 4.44 2yshA4 ASN 30 HB2 -0.06 0.10 -0.34 -0.04 2.88 2.53 2yshA4 ASN 30 HB3 -0.04 0.18 0.23 -0.04 2.79 3.12 2yshA4 ASN 30 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 2yshA4 ASN 30 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.63 2yshA4 GLU 31 H -0.15 -0.07 -0.00 -0.55 8.60 7.83 2yshA4 GLU 31 HA 0.02 0.25 0.93 -0.75 4.29 4.73 2yshA4 GLU 31 HB2 0.04 -0.14 -0.02 -0.04 2.09 1.93 2yshA4 GLU 31 HB3 0.16 0.07 -0.11 -0.04 1.99 2.06 2yshA4 GLU 31 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 2yshA4 GLU 31 HG3 0.02 0.10 -0.33 -0.04 2.34 2.08 2yshA4 THR 32 H 0.03 0.19 0.15 -0.55 8.28 8.10 2yshA4 THR 32 HA 0.07 0.12 0.79 -0.75 4.39 4.61 2yshA4 THR 32 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 2yshA4 THR 32 HG23 -0.21 0.02 0.03 -0.04 1.22 1.01 2yshA4 THR 33 H 0.06 0.54 0.38 -0.55 8.28 8.72 2yshA4 THR 33 HA -0.01 0.19 0.83 -0.75 4.39 4.64 2yshA4 THR 33 HB 0.26 -0.07 -0.16 -0.04 4.32 4.31 2yshA4 THR 33 HG23 0.16 -0.09 -0.33 -0.04 1.22 0.92 2yshA4 TRP 34 H 0.15 0.27 0.13 -0.55 7.97 7.98 2yshA4 TRP 34 HA -0.01 0.13 1.10 -0.75 4.62 5.07 2yshA4 TRP 34 HB2 -0.02 0.02 0.17 -0.04 3.23 3.35 2yshA4 TRP 34 HB3 -0.04 0.06 0.05 -0.04 3.23 3.26 2yshA4 TRP 34 HD1 0.01 0.01 -0.05 -0.04 7.22 7.14 2yshA4 TRP 34 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2yshA4 TRP 34 HE3 -0.00 0.08 0.07 -0.04 7.59 7.70 2yshA4 TRP 34 HZ2 -0.06 0.00 -0.04 -0.04 7.44 7.30 2yshA4 TRP 34 HZ3 -0.02 -0.07 -0.10 -0.04 7.13 6.91 2yshA4 TRP 34 HH2 -0.10 -0.03 -0.04 -0.04 7.19 6.97 2yshA4 GLU 35 H -0.29 0.06 0.20 -0.55 8.60 8.02 2yshA4 GLU 35 HA -1.93 -0.01 0.21 -0.75 4.29 1.81 2yshA4 GLU 35 HB2 -0.03 0.01 -0.24 -0.04 2.09 1.79 2yshA4 GLU 35 HB3 -0.08 0.02 0.23 -0.04 1.99 2.13 2yshA4 GLU 35 HG2 -0.37 -0.06 -0.05 -0.04 2.34 1.81 2yshA4 GLU 35 HG3 -0.05 0.29 0.08 -0.04 2.34 2.62 2yshA4 ARG 36 H -0.03 -0.09 -0.64 -0.55 8.46 7.14 2yshA4 ARG 36 HA 0.11 0.15 0.41 -0.75 4.34 4.25 2yshA4 ARG 36 HB2 0.04 -0.01 -0.07 -0.04 1.90 1.81 2yshA4 ARG 36 HB3 -0.03 -0.05 -0.07 -0.04 1.80 1.61 2yshA4 ARG 36 HG2 0.04 0.08 0.30 -0.04 1.67 2.05 2yshA4 ARG 36 HG3 0.03 0.10 -0.16 -0.04 1.67 1.61 2yshA4 ARG 36 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2yshA4 ARG 36 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2yshA4 PRO 37 HA -1.99 -0.03 0.36 -0.51 4.44 2.27 2yshA4 PRO 37 HB2 -2.40 0.09 0.06 -0.04 2.28 -0.02 2yshA4 PRO 37 HB3 -1.19 -0.04 0.03 -0.04 2.02 0.77 2yshA4 PRO 37 HG2 -0.52 0.08 0.10 -0.04 2.03 1.65 2yshA4 PRO 37 HG3 -0.46 0.01 0.07 -0.04 2.03 1.61 2yshA4 PRO 37 HD2 -0.14 0.19 0.07 -0.04 3.68 3.75 2yshA4 PRO 37 HD3 -0.08 0.07 -0.04 -0.04 3.65 3.56 2yshA4 SER 38 H -0.58 0.13 0.19 -0.55 8.46 7.66 2yshA4 SER 38 HA -0.10 0.01 0.28 -0.75 4.49 3.93 2yshA4 SER 38 HB2 0.23 0.01 0.09 -0.04 3.95 4.24 2yshA4 SER 38 HB3 0.38 -0.05 -0.07 -0.04 3.93 4.15 2yshA4 SER 39 H -0.03 0.13 0.17 -0.55 8.46 8.18 2yshA4 SER 39 HA 0.04 0.16 0.94 -0.75 4.49 4.88 2yshA4 SER 39 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 2yshA4 SER 39 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 2yshA4 SER 40 H 0.07 0.16 0.04 -0.55 8.46 8.18 2yshA4 SER 40 HA 0.05 0.23 0.61 -0.75 4.49 4.62 2yshA4 SER 40 HB2 0.07 0.01 0.07 -0.04 3.95 4.05 2yshA4 SER 40 HB3 0.05 0.03 0.05 -0.04 3.93 4.01