============================================================================= 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 6.733 6.316 -1.593 -99.200 -91.000 TRP6 12 1.020 5.988 8.507 -2.052 -99.200 -91.000 TYR 15 0.840 -1.049 8.771 5.765 -99.200 -91.000 TYR 23 0.840 -3.593 12.607 0.676 -99.200 -91.000 TYR 24 0.840 -1.046 6.070 -3.277 -99.200 -91.000 TRP 34 1.040 -3.026 14.897 -5.955 -99.200 -91.000 TRP6 34 1.020 -4.947 14.734 -4.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yshA6 GLY 1 HA2 0.01 -0.04 0.12 -0.51 4.01 3.59 2yshA6 GLY 1 HA3 0.02 0.09 0.17 -0.51 4.01 3.78 2yshA6 SER 2 H -0.01 0.10 0.07 -0.55 8.46 8.07 2yshA6 SER 2 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 2yshA6 SER 2 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2yshA6 SER 2 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.03 2yshA6 SER 3 H 0.01 0.18 0.34 -0.55 8.46 8.45 2yshA6 SER 3 HA 0.00 0.10 0.66 -0.75 4.49 4.50 2yshA6 SER 3 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 2yshA6 SER 3 HB3 0.01 -0.13 0.10 -0.04 3.93 3.87 2yshA6 GLY 4 H 0.00 0.26 0.13 -0.55 8.43 8.27 2yshA6 GLY 4 HA2 0.01 0.04 0.49 -0.51 4.01 4.03 2yshA6 GLY 4 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 2yshA6 SER 5 H 0.00 0.16 0.16 -0.55 8.46 8.23 2yshA6 SER 5 HA -0.00 0.02 0.35 -0.75 4.49 4.10 2yshA6 SER 5 HB2 -0.00 0.15 -0.13 -0.04 3.95 3.93 2yshA6 SER 5 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 2yshA6 SER 6 H 0.00 0.13 -0.18 -0.55 8.46 7.86 2yshA6 SER 6 HA -0.01 0.10 0.60 -0.75 4.49 4.43 2yshA6 SER 6 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.93 2yshA6 SER 6 HB3 -0.01 0.16 -0.23 -0.04 3.93 3.81 2yshA6 GLY 7 H -0.03 0.11 0.01 -0.55 8.43 7.99 2yshA6 GLY 7 HA2 -0.02 0.22 0.85 -0.51 4.01 4.55 2yshA6 GLY 7 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.79 2yshA6 LEU 8 H -0.07 0.20 0.16 -0.55 8.37 8.11 2yshA6 LEU 8 HA -0.15 0.21 0.84 -0.75 4.35 4.50 2yshA6 LEU 8 HB2 -0.15 0.03 -0.03 -0.04 1.64 1.45 2yshA6 LEU 8 HB3 -0.25 -0.00 0.07 -0.04 1.64 1.42 2yshA6 LEU 8 HG -0.19 -0.13 -0.34 -0.04 1.64 0.94 2yshA6 LEU 8 HD13 -0.81 -0.00 -0.16 -0.04 0.93 -0.09 2yshA6 LEU 8 HD23 -0.25 0.02 -0.19 -0.04 0.89 0.44 2yshA6 PRO 9 HA 0.00 0.12 0.45 -0.51 4.44 4.50 2yshA6 PRO 9 HB2 0.11 0.05 -0.08 -0.04 2.28 2.32 2yshA6 PRO 9 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2yshA6 PRO 9 HG2 0.15 -0.08 0.03 -0.04 2.03 2.08 2yshA6 PRO 9 HG3 -0.10 0.08 0.06 -0.04 2.03 2.03 2yshA6 PRO 9 HD2 -0.26 0.07 0.24 -0.04 3.68 3.69 2yshA6 PRO 9 HD3 -0.16 0.19 0.18 -0.04 3.65 3.82 2yshA6 PRO 10 HA 0.02 0.09 0.46 -0.51 4.44 4.49 2yshA6 PRO 10 HB2 0.01 0.03 0.16 -0.04 2.28 2.45 2yshA6 PRO 10 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2yshA6 PRO 10 HG2 0.03 0.02 0.17 -0.04 2.03 2.21 2yshA6 PRO 10 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2yshA6 PRO 10 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 2yshA6 PRO 10 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2yshA6 GLY 11 H 0.06 0.33 0.30 -0.55 8.43 8.57 2yshA6 GLY 11 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 2yshA6 GLY 11 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 2yshA6 TRP 12 H 0.28 0.33 0.12 -0.55 7.97 8.15 2yshA6 TRP 12 HA -0.05 0.03 0.69 -0.75 4.62 4.54 2yshA6 TRP 12 HB2 -0.12 0.09 0.11 -0.04 3.23 3.28 2yshA6 TRP 12 HB3 -0.13 0.04 -0.07 -0.04 3.23 3.02 2yshA6 TRP 12 HD1 -0.03 0.01 -0.13 -0.04 7.22 7.02 2yshA6 TRP 12 HE1 0.00 -0.00 -0.16 -0.04 10.20 9.99 2yshA6 TRP 12 HE3 0.04 0.06 -0.23 -0.04 7.59 7.42 2yshA6 TRP 12 HZ2 0.02 0.13 -0.90 -0.04 7.44 6.65 2yshA6 TRP 12 HZ3 0.08 0.05 -0.24 -0.04 7.13 6.98 2yshA6 TRP 12 HH2 0.04 0.22 -0.13 -0.04 7.19 7.28 2yshA6 GLN 13 H 0.00 0.26 0.26 -0.55 8.47 8.45 2yshA6 GLN 13 HA -0.15 0.17 0.87 -0.75 4.36 4.50 2yshA6 GLN 13 HB2 -0.09 0.07 0.11 -0.04 2.15 2.20 2yshA6 GLN 13 HB3 -0.53 0.04 0.02 -0.04 2.02 1.50 2yshA6 GLN 13 HG2 -0.10 0.03 -0.14 -0.04 2.40 2.16 2yshA6 GLN 13 HG3 -0.07 0.01 -0.02 -0.04 2.39 2.27 2yshA6 GLN 13 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 2yshA6 GLN 13 HE22 0.08 -0.00 -0.02 -0.04 7.69 7.70 2yshA6 SER 14 H -0.33 0.19 0.17 -0.55 8.46 7.93 2yshA6 SER 14 HA -0.00 0.13 1.03 -0.75 4.49 4.89 2yshA6 SER 14 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 2yshA6 SER 14 HB3 -0.19 -0.01 -0.06 -0.04 3.93 3.62 2yshA6 TYR 15 H -0.15 0.61 0.39 -0.55 8.29 8.59 2yshA6 TYR 15 HA -0.09 0.18 0.91 -0.75 4.56 4.81 2yshA6 TYR 15 HB2 -0.66 0.01 -0.09 -0.04 3.06 2.28 2yshA6 TYR 15 HB3 -0.18 -0.01 0.07 -0.04 2.98 2.82 2yshA6 TYR 15 HD2 -0.12 -0.00 -0.09 -0.04 7.15 6.90 2yshA6 TYR 15 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.69 2yshA6 LEU 16 H 0.15 0.18 0.16 -0.55 8.37 8.32 2yshA6 LEU 16 HA 0.20 0.14 1.16 -0.75 4.35 5.09 2yshA6 LEU 16 HB2 0.11 -0.05 0.10 -0.04 1.64 1.77 2yshA6 LEU 16 HB3 0.13 0.12 -0.00 -0.04 1.64 1.85 2yshA6 LEU 16 HG 0.07 -0.08 -0.21 -0.04 1.64 1.39 2yshA6 LEU 16 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 2yshA6 LEU 16 HD23 0.10 0.06 -0.08 -0.04 0.89 0.93 2yshA6 SER 17 H 0.37 0.66 0.22 -0.55 8.46 9.16 2yshA6 SER 17 HA 0.21 0.14 0.42 -0.75 4.49 4.50 2yshA6 SER 17 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 2yshA6 SER 17 HB3 -0.08 0.07 0.04 -0.04 3.93 3.91 2yshA6 PRO 18 HA 0.06 0.15 0.39 -0.51 4.44 4.53 2yshA6 PRO 18 HB2 0.03 0.04 0.12 -0.04 2.28 2.42 2yshA6 PRO 18 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2yshA6 PRO 18 HG2 0.02 0.03 -0.01 -0.04 2.03 2.02 2yshA6 PRO 18 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2yshA6 PRO 18 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2yshA6 PRO 18 HD3 0.02 0.19 0.19 -0.04 3.65 4.00 2yshA6 GLN 19 H 0.08 -0.13 -0.92 -0.55 8.47 6.95 2yshA6 GLN 19 HA 0.04 0.26 0.89 -0.75 4.36 4.80 2yshA6 GLN 19 HB2 0.05 -0.00 -0.07 -0.04 2.15 2.09 2yshA6 GLN 19 HB3 0.07 -0.10 -0.03 -0.04 2.02 1.91 2yshA6 GLN 19 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.38 2yshA6 GLN 19 HG3 0.03 0.06 0.10 -0.04 2.39 2.54 2yshA6 GLN 19 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2yshA6 GLN 19 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2yshA6 GLY 20 H 0.10 0.14 -0.06 -0.55 8.43 8.06 2yshA6 GLY 20 HA2 0.07 0.06 0.29 -0.51 4.01 3.93 2yshA6 GLY 20 HA3 0.06 0.21 0.86 -0.51 4.01 4.63 2yshA6 ARG 21 H 0.12 -0.06 -0.04 -0.55 8.46 7.94 2yshA6 ARG 21 HA 0.12 0.14 0.46 -0.75 4.34 4.31 2yshA6 ARG 21 HB2 0.13 -0.00 0.07 -0.04 1.90 2.06 2yshA6 ARG 21 HB3 0.35 -0.04 -0.04 -0.04 1.80 2.03 2yshA6 ARG 21 HG2 0.09 0.03 0.00 -0.04 1.67 1.75 2yshA6 ARG 21 HG3 0.19 -0.04 0.13 -0.04 1.67 1.91 2yshA6 ARG 21 HD2 0.02 0.05 0.04 -0.04 3.22 3.28 2yshA6 ARG 21 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 2yshA6 ARG 22 H 0.17 0.18 0.21 -0.55 8.46 8.47 2yshA6 ARG 22 HA 0.20 0.19 1.14 -0.75 4.34 5.11 2yshA6 ARG 22 HB2 0.10 0.04 0.05 -0.04 1.90 2.04 2yshA6 ARG 22 HB3 0.10 -0.02 0.18 -0.04 1.80 2.01 2yshA6 ARG 22 HG2 0.11 -0.03 -0.19 -0.04 1.67 1.52 2yshA6 ARG 22 HG3 0.10 0.11 0.02 -0.04 1.67 1.86 2yshA6 ARG 22 HD2 0.11 -0.01 -0.02 -0.04 3.22 3.25 2yshA6 ARG 22 HD3 0.15 -0.02 -0.06 -0.04 3.22 3.25 2yshA6 TYR 23 H 0.11 0.61 0.35 -0.55 8.29 8.82 2yshA6 TYR 23 HA -0.23 -0.08 0.95 -0.75 4.56 4.44 2yshA6 TYR 23 HB2 -0.51 0.27 0.35 -0.04 3.06 3.13 2yshA6 TYR 23 HB3 -0.25 -0.03 -0.13 -0.04 2.98 2.53 2yshA6 TYR 23 HD2 -0.16 0.10 -0.07 -0.04 7.15 6.99 2yshA6 TYR 23 HE2 -0.06 0.03 -0.55 -0.04 6.85 6.23 2yshA6 TYR 24 H -0.08 0.05 0.12 -0.55 8.29 7.83 2yshA6 TYR 24 HA -0.06 0.21 1.06 -0.75 4.56 5.02 2yshA6 TYR 24 HB2 0.13 -0.09 -0.23 -0.04 3.06 2.83 2yshA6 TYR 24 HB3 0.26 0.12 -0.01 -0.04 2.98 3.30 2yshA6 TYR 24 HD2 -0.07 0.02 -0.36 -0.04 7.15 6.69 2yshA6 TYR 24 HE2 -0.02 0.17 -0.38 -0.04 6.85 6.58 2yshA6 VAL 25 H 0.31 0.53 0.23 -0.55 8.24 8.77 2yshA6 VAL 25 HA 0.24 0.14 0.79 -0.75 4.13 4.55 2yshA6 VAL 25 HB 0.25 -0.04 -0.06 -0.04 2.12 2.22 2yshA6 VAL 25 HG13 0.02 0.04 -0.19 -0.04 0.97 0.81 2yshA6 VAL 25 HG23 0.14 -0.04 -0.36 -0.04 0.95 0.65 2yshA6 ASN 26 H -0.13 0.68 0.25 -0.55 8.53 8.78 2yshA6 ASN 26 HA -0.94 0.07 0.71 -0.75 4.76 3.85 2yshA6 ASN 26 HB2 -1.96 0.11 0.04 -0.04 2.88 1.03 2yshA6 ASN 26 HB3 -0.44 -0.21 0.10 -0.04 2.79 2.20 2yshA6 ASN 26 HD21 -1.60 0.09 -0.08 -0.04 7.03 5.40 2yshA6 ASN 26 HD22 -0.50 0.02 -0.00 -0.04 7.74 7.21 2yshA6 THR 27 H -0.41 0.12 0.22 -0.55 8.28 7.67 2yshA6 THR 27 HA -0.12 0.25 0.75 -0.75 4.39 4.52 2yshA6 THR 27 HB -0.09 0.06 0.02 -0.04 4.32 4.26 2yshA6 THR 27 HG23 -0.06 0.04 -0.03 -0.04 1.22 1.13 2yshA6 THR 28 H -0.22 0.05 0.14 -0.55 8.28 7.70 2yshA6 THR 28 HA -0.09 0.14 0.40 -0.75 4.39 4.09 2yshA6 THR 28 HB -0.13 -0.12 0.15 -0.04 4.32 4.18 2yshA6 THR 28 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 2yshA6 THR 29 H -0.17 -0.00 -0.06 -0.55 8.28 7.49 2yshA6 THR 29 HA -0.05 0.15 0.43 -0.75 4.39 4.18 2yshA6 THR 29 HB -0.01 0.08 0.06 -0.04 4.32 4.41 2yshA6 THR 29 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 2yshA6 ASN 30 H -0.15 -0.18 -0.94 -0.55 8.53 6.71 2yshA6 ASN 30 HA -0.09 0.32 0.22 -0.75 4.76 4.45 2yshA6 ASN 30 HB2 -0.04 0.17 -0.12 -0.04 2.88 2.86 2yshA6 ASN 30 HB3 -0.04 -0.09 0.18 -0.04 2.79 2.80 2yshA6 ASN 30 HD21 -0.04 -0.02 -0.23 -0.04 7.03 6.70 2yshA6 ASN 30 HD22 -0.05 -0.07 0.01 -0.04 7.74 7.59 2yshA6 GLU 31 H -0.10 -0.10 -0.19 -0.55 8.60 7.67 2yshA6 GLU 31 HA 0.02 0.22 0.88 -0.75 4.29 4.66 2yshA6 GLU 31 HB2 0.07 -0.11 -0.02 -0.04 2.09 1.99 2yshA6 GLU 31 HB3 0.13 0.08 -0.08 -0.04 1.99 2.08 2yshA6 GLU 31 HG2 0.03 0.10 -0.21 -0.04 2.34 2.22 2yshA6 GLU 31 HG3 0.08 0.01 -0.04 -0.04 2.34 2.35 2yshA6 THR 32 H 0.04 0.18 0.17 -0.55 8.28 8.13 2yshA6 THR 32 HA 0.10 0.11 0.90 -0.75 4.39 4.74 2yshA6 THR 32 HB -0.05 -0.01 0.10 -0.04 4.32 4.32 2yshA6 THR 32 HG23 -0.15 0.02 0.03 -0.04 1.22 1.08 2yshA6 THR 33 H 0.12 0.49 0.32 -0.55 8.28 8.66 2yshA6 THR 33 HA 0.03 0.20 0.83 -0.75 4.39 4.69 2yshA6 THR 33 HB 0.25 -0.03 -0.17 -0.04 4.32 4.32 2yshA6 THR 33 HG23 0.19 -0.10 -0.34 -0.04 1.22 0.93 2yshA6 TRP 34 H 0.17 0.27 0.13 -0.55 7.97 8.00 2yshA6 TRP 34 HA 0.01 0.10 1.08 -0.75 4.62 5.06 2yshA6 TRP 34 HB2 -0.02 0.02 0.16 -0.04 3.23 3.35 2yshA6 TRP 34 HB3 -0.04 0.10 0.04 -0.04 3.23 3.29 2yshA6 TRP 34 HD1 -0.00 0.01 -0.06 -0.04 7.22 7.13 2yshA6 TRP 34 HE1 -0.03 0.00 -0.07 -0.04 10.20 10.06 2yshA6 TRP 34 HE3 -0.00 0.08 0.02 -0.04 7.59 7.64 2yshA6 TRP 34 HZ2 -0.11 -0.00 -0.04 -0.04 7.44 7.25 2yshA6 TRP 34 HZ3 -0.03 -0.08 -0.14 -0.04 7.13 6.84 2yshA6 TRP 34 HH2 -0.14 -0.06 -0.04 -0.04 7.19 6.91 2yshA6 GLU 35 H -0.27 -0.01 0.23 -0.55 8.60 8.01 2yshA6 GLU 35 HA -2.19 -0.03 0.23 -0.75 4.29 1.55 2yshA6 GLU 35 HB2 -0.11 0.07 0.04 -0.04 2.09 2.05 2yshA6 GLU 35 HB3 -0.06 0.16 0.08 -0.04 1.99 2.13 2yshA6 GLU 35 HG2 0.02 0.00 0.09 -0.04 2.34 2.42 2yshA6 GLU 35 HG3 -0.14 -0.04 0.01 -0.04 2.34 2.13 2yshA6 ARG 36 H -0.05 -0.11 -0.66 -0.55 8.46 7.09 2yshA6 ARG 36 HA 0.11 0.17 0.45 -0.75 4.34 4.31 2yshA6 ARG 36 HB2 0.04 -0.03 -0.06 -0.04 1.90 1.80 2yshA6 ARG 36 HB3 -0.03 -0.06 -0.08 -0.04 1.80 1.58 2yshA6 ARG 36 HG2 0.04 0.12 0.23 -0.04 1.67 2.01 2yshA6 ARG 36 HG3 0.03 0.13 -0.20 -0.04 1.67 1.60 2yshA6 ARG 36 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.03 2yshA6 ARG 36 HD3 0.01 0.05 -0.10 -0.04 3.22 3.14 2yshA6 PRO 37 HA -2.23 0.01 0.30 -0.51 4.44 2.01 2yshA6 PRO 37 HB2 -2.40 -0.01 0.09 -0.04 2.28 -0.08 2yshA6 PRO 37 HB3 -1.23 -0.01 0.02 -0.04 2.02 0.76 2yshA6 PRO 37 HG2 -0.51 0.04 0.15 -0.04 2.03 1.67 2yshA6 PRO 37 HG3 -0.45 0.03 0.11 -0.04 2.03 1.68 2yshA6 PRO 37 HD2 -0.13 0.22 0.09 -0.04 3.68 3.82 2yshA6 PRO 37 HD3 -0.06 0.10 -0.04 -0.04 3.65 3.60 2yshA6 SER 38 H -0.55 0.28 0.18 -0.55 8.46 7.82 2yshA6 SER 38 HA -0.14 0.08 0.65 -0.75 4.49 4.33 2yshA6 SER 38 HB2 0.07 -0.00 0.13 -0.04 3.95 4.10 2yshA6 SER 38 HB3 0.08 0.07 -0.05 -0.04 3.93 3.99 2yshA6 SER 39 H 0.06 0.20 0.11 -0.55 8.46 8.29 2yshA6 SER 39 HA 0.50 0.10 0.65 -0.75 4.49 4.99 2yshA6 SER 39 HB2 0.63 -0.01 -0.03 -0.04 3.95 4.50 2yshA6 SER 39 HB3 0.20 -0.02 0.09 -0.04 3.93 4.16 2yshA6 SER 40 H 0.09 0.03 0.01 -0.55 8.46 8.04 2yshA6 SER 40 HA 0.07 0.26 0.60 -0.75 4.49 4.67 2yshA6 SER 40 HB2 0.04 -0.01 0.07 -0.04 3.95 4.02 2yshA6 SER 40 HB3 0.04 0.05 0.05 -0.04 3.93 4.02