============================================================================= 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 6.695 6.442 -1.681 -99.200 -91.000 TRP6 12 1.020 5.945 8.642 -2.090 -99.200 -91.000 TYR 15 0.840 -0.689 8.771 5.353 -99.200 -91.000 TYR 23 0.840 -3.474 12.789 0.949 -99.200 -91.000 TYR 24 0.840 -1.049 6.215 -3.208 -99.200 -91.000 TRP 34 1.040 -3.017 14.929 -6.176 -99.200 -91.000 TRP6 34 1.020 -4.949 14.794 -4.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yshA12 GLY 1 HA2 -0.00 -0.02 0.10 -0.51 4.01 3.58 2yshA12 GLY 1 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.67 2yshA12 SER 2 H -0.00 0.18 0.03 -0.55 8.46 8.12 2yshA12 SER 2 HA -0.00 0.15 0.68 -0.75 4.49 4.56 2yshA12 SER 2 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 2yshA12 SER 2 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 2yshA12 SER 3 H -0.00 0.33 0.06 -0.55 8.46 8.30 2yshA12 SER 3 HA -0.00 0.10 0.47 -0.75 4.49 4.31 2yshA12 SER 3 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2yshA12 SER 3 HB3 -0.00 -0.00 0.21 -0.04 3.93 4.09 2yshA12 GLY 4 H -0.00 0.44 -0.81 -0.55 8.43 7.50 2yshA12 GLY 4 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2yshA12 GLY 4 HA3 -0.00 0.13 0.54 -0.51 4.01 4.16 2yshA12 SER 5 H -0.01 0.20 0.02 -0.55 8.46 8.13 2yshA12 SER 5 HA -0.01 0.20 0.91 -0.75 4.49 4.84 2yshA12 SER 5 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2yshA12 SER 5 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 2yshA12 SER 6 H -0.01 0.24 -0.09 -0.55 8.46 8.05 2yshA12 SER 6 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2yshA12 SER 6 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 2yshA12 SER 6 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 2yshA12 GLY 7 H -0.03 0.35 -0.04 -0.55 8.43 8.16 2yshA12 GLY 7 HA2 -0.04 0.08 0.73 -0.51 4.01 4.27 2yshA12 GLY 7 HA3 -0.03 0.04 0.21 -0.51 4.01 3.71 2yshA12 LEU 8 H -0.10 0.09 0.08 -0.55 8.37 7.89 2yshA12 LEU 8 HA -0.15 0.10 0.48 -0.75 4.35 4.03 2yshA12 LEU 8 HB2 -0.17 0.04 0.00 -0.04 1.64 1.47 2yshA12 LEU 8 HB3 -0.26 -0.00 0.08 -0.04 1.64 1.41 2yshA12 LEU 8 HG -0.24 -0.02 0.03 -0.04 1.64 1.37 2yshA12 LEU 8 HD13 -1.01 -0.01 -0.13 -0.04 0.93 -0.25 2yshA12 LEU 8 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 2yshA12 PRO 9 HA 0.00 0.14 0.42 -0.51 4.44 4.49 2yshA12 PRO 9 HB2 0.11 0.04 -0.08 -0.04 2.28 2.31 2yshA12 PRO 9 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2yshA12 PRO 9 HG2 0.17 -0.10 0.00 -0.04 2.03 2.07 2yshA12 PRO 9 HG3 -0.08 0.09 0.04 -0.04 2.03 2.04 2yshA12 PRO 9 HD2 -0.25 0.00 0.22 -0.04 3.68 3.61 2yshA12 PRO 9 HD3 -0.16 0.20 0.21 -0.04 3.65 3.87 2yshA12 PRO 10 HA 0.01 0.08 0.44 -0.51 4.44 4.47 2yshA12 PRO 10 HB2 0.01 0.02 0.15 -0.04 2.28 2.42 2yshA12 PRO 10 HB3 0.00 0.04 0.12 -0.04 2.02 2.15 2yshA12 PRO 10 HG2 0.03 0.02 0.17 -0.04 2.03 2.20 2yshA12 PRO 10 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2yshA12 PRO 10 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 2yshA12 PRO 10 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2yshA12 GLY 11 H 0.05 0.31 0.29 -0.55 8.43 8.53 2yshA12 GLY 11 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 2yshA12 GLY 11 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 2yshA12 TRP 12 H 0.25 0.36 0.11 -0.55 7.97 8.14 2yshA12 TRP 12 HA -0.08 0.02 0.69 -0.75 4.62 4.50 2yshA12 TRP 12 HB2 -0.14 0.11 0.10 -0.04 3.23 3.25 2yshA12 TRP 12 HB3 -0.17 0.01 -0.09 -0.04 3.23 2.94 2yshA12 TRP 12 HD1 -0.05 0.01 -0.14 -0.04 7.22 7.01 2yshA12 TRP 12 HE1 -0.01 0.07 -0.14 -0.04 10.20 10.08 2yshA12 TRP 12 HE3 -0.00 0.03 -0.21 -0.04 7.59 7.37 2yshA12 TRP 12 HZ2 0.01 0.35 -0.07 -0.04 7.44 7.70 2yshA12 TRP 12 HZ3 0.05 0.10 -0.21 -0.04 7.13 7.02 2yshA12 TRP 12 HH2 0.03 0.04 -0.07 -0.04 7.19 7.16 2yshA12 GLN 13 H -0.04 0.20 0.19 -0.55 8.47 8.27 2yshA12 GLN 13 HA -0.21 0.18 0.86 -0.75 4.36 4.44 2yshA12 GLN 13 HB2 -0.26 0.13 0.15 -0.04 2.15 2.13 2yshA12 GLN 13 HB3 -0.73 0.03 0.00 -0.04 2.02 1.28 2yshA12 GLN 13 HG2 -0.09 -0.01 -0.10 -0.04 2.40 2.17 2yshA12 GLN 13 HG3 0.04 0.01 0.00 -0.04 2.39 2.40 2yshA12 GLN 13 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.94 2yshA12 GLN 13 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2yshA12 SER 14 H -0.36 0.20 0.15 -0.55 8.46 7.90 2yshA12 SER 14 HA -0.07 0.10 0.97 -0.75 4.49 4.73 2yshA12 SER 14 HB2 0.04 0.06 -0.01 -0.04 3.95 3.99 2yshA12 SER 14 HB3 -0.25 -0.01 -0.04 -0.04 3.93 3.58 2yshA12 TYR 15 H -0.21 0.44 0.33 -0.55 8.29 8.30 2yshA12 TYR 15 HA -0.05 0.20 0.94 -0.75 4.56 4.90 2yshA12 TYR 15 HB2 -0.68 0.04 -0.02 -0.04 3.06 2.35 2yshA12 TYR 15 HB3 -0.12 -0.02 0.12 -0.04 2.98 2.93 2yshA12 TYR 15 HD2 -0.17 0.02 -0.07 -0.04 7.15 6.90 2yshA12 TYR 15 HE2 -0.06 0.07 -0.05 -0.04 6.85 6.77 2yshA12 LEU 16 H 0.20 0.20 0.18 -0.55 8.37 8.41 2yshA12 LEU 16 HA 0.26 0.08 1.15 -0.75 4.35 5.09 2yshA12 LEU 16 HB2 0.13 -0.05 0.08 -0.04 1.64 1.77 2yshA12 LEU 16 HB3 0.14 0.14 0.00 -0.04 1.64 1.88 2yshA12 LEU 16 HG 0.11 -0.07 -0.29 -0.04 1.64 1.34 2yshA12 LEU 16 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 2yshA12 LEU 16 HD23 0.12 0.06 -0.06 -0.04 0.89 0.97 2yshA12 SER 17 H 0.30 0.65 0.19 -0.55 8.46 9.05 2yshA12 SER 17 HA 0.04 0.14 0.42 -0.75 4.49 4.33 2yshA12 SER 17 HB2 -0.08 0.09 0.10 -0.04 3.95 4.01 2yshA12 SER 17 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 2yshA12 PRO 18 HA 0.04 0.15 0.39 -0.51 4.44 4.51 2yshA12 PRO 18 HB2 0.01 0.04 0.12 -0.04 2.28 2.42 2yshA12 PRO 18 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2yshA12 PRO 18 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 2yshA12 PRO 18 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2yshA12 PRO 18 HD2 -0.06 0.04 0.19 -0.04 3.68 3.82 2yshA12 PRO 18 HD3 -0.02 0.19 0.19 -0.04 3.65 3.96 2yshA12 GLN 19 H 0.05 -0.15 -0.95 -0.55 8.47 6.88 2yshA12 GLN 19 HA 0.03 0.26 0.90 -0.75 4.36 4.80 2yshA12 GLN 19 HB2 0.03 0.03 -0.07 -0.04 2.15 2.11 2yshA12 GLN 19 HB3 0.06 -0.12 0.00 -0.04 2.02 1.91 2yshA12 GLN 19 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.34 2yshA12 GLN 19 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 2yshA12 GLN 19 HE21 0.02 0.02 0.21 -0.04 6.97 7.19 2yshA12 GLN 19 HE22 0.02 0.00 0.07 -0.04 7.69 7.74 2yshA12 GLY 20 H 0.08 0.07 -0.04 -0.55 8.43 7.99 2yshA12 GLY 20 HA2 0.07 0.07 0.29 -0.51 4.01 3.93 2yshA12 GLY 20 HA3 0.05 0.20 0.81 -0.51 4.01 4.56 2yshA12 ARG 21 H 0.10 -0.05 0.01 -0.55 8.46 7.97 2yshA12 ARG 21 HA 0.11 0.14 0.46 -0.75 4.34 4.30 2yshA12 ARG 21 HB2 0.13 -0.00 0.09 -0.04 1.90 2.08 2yshA12 ARG 21 HB3 0.32 -0.04 -0.03 -0.04 1.80 2.01 2yshA12 ARG 21 HG2 0.22 0.03 0.02 -0.04 1.67 1.90 2yshA12 ARG 21 HG3 0.17 -0.11 0.18 -0.04 1.67 1.88 2yshA12 ARG 21 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2yshA12 ARG 21 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2yshA12 ARG 22 H 0.18 0.17 0.22 -0.55 8.46 8.48 2yshA12 ARG 22 HA 0.21 0.19 1.16 -0.75 4.34 5.15 2yshA12 ARG 22 HB2 0.11 0.06 0.04 -0.04 1.90 2.07 2yshA12 ARG 22 HB3 0.09 -0.04 0.17 -0.04 1.80 1.98 2yshA12 ARG 22 HG2 0.04 -0.12 -0.20 -0.04 1.67 1.35 2yshA12 ARG 22 HG3 0.12 0.26 0.08 -0.04 1.67 2.09 2yshA12 ARG 22 HD2 0.10 0.01 -0.02 -0.04 3.22 3.27 2yshA12 ARG 22 HD3 0.15 -0.03 -0.03 -0.04 3.22 3.26 2yshA12 TYR 23 H 0.18 0.63 0.30 -0.55 8.29 8.85 2yshA12 TYR 23 HA -0.28 -0.20 0.91 -0.75 4.56 4.24 2yshA12 TYR 23 HB2 -0.64 0.33 0.25 -0.04 3.06 2.96 2yshA12 TYR 23 HB3 -0.46 -0.04 -0.18 -0.04 2.98 2.26 2yshA12 TYR 23 HD2 -0.16 0.02 -0.14 -0.04 7.15 6.82 2yshA12 TYR 23 HE2 -0.02 0.07 -0.51 -0.04 6.85 6.34 2yshA12 TYR 24 H -0.19 0.04 0.09 -0.55 8.29 7.68 2yshA12 TYR 24 HA -0.15 0.22 1.04 -0.75 4.56 4.91 2yshA12 TYR 24 HB2 0.05 -0.09 -0.17 -0.04 3.06 2.80 2yshA12 TYR 24 HB3 0.19 0.13 -0.03 -0.04 2.98 3.23 2yshA12 TYR 24 HD2 -0.13 -0.00 -0.29 -0.04 7.15 6.69 2yshA12 TYR 24 HE2 -0.04 0.16 -0.38 -0.04 6.85 6.55 2yshA12 VAL 25 H 0.15 0.49 0.24 -0.55 8.24 8.58 2yshA12 VAL 25 HA 0.23 0.23 0.91 -0.75 4.13 4.74 2yshA12 VAL 25 HB 0.29 -0.03 -0.00 -0.04 2.12 2.33 2yshA12 VAL 25 HG13 0.05 0.03 -0.21 -0.04 0.97 0.81 2yshA12 VAL 25 HG23 0.09 0.05 -0.22 -0.04 0.95 0.83 2yshA12 ASN 26 H -0.19 0.54 0.25 -0.55 8.53 8.57 2yshA12 ASN 26 HA -0.71 0.08 0.66 -0.75 4.76 4.04 2yshA12 ASN 26 HB2 -1.95 0.14 0.13 -0.04 2.88 1.15 2yshA12 ASN 26 HB3 -0.51 -0.30 0.13 -0.04 2.79 2.07 2yshA12 ASN 26 HD21 -2.17 0.09 -0.02 -0.04 7.03 4.90 2yshA12 ASN 26 HD22 -0.68 0.06 -0.00 -0.04 7.74 7.07 2yshA12 THR 27 H -0.32 0.14 0.25 -0.55 8.28 7.80 2yshA12 THR 27 HA -0.09 0.24 0.75 -0.75 4.39 4.54 2yshA12 THR 27 HB -0.06 0.06 0.02 -0.04 4.32 4.29 2yshA12 THR 27 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 2yshA12 THR 28 H -0.19 0.05 0.15 -0.55 8.28 7.74 2yshA12 THR 28 HA -0.08 0.14 0.40 -0.75 4.39 4.09 2yshA12 THR 28 HB -0.14 -0.10 0.14 -0.04 4.32 4.17 2yshA12 THR 28 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 2yshA12 THR 29 H -0.20 -0.04 -0.08 -0.55 8.28 7.41 2yshA12 THR 29 HA -0.06 0.16 0.45 -0.75 4.39 4.18 2yshA12 THR 29 HB -0.04 0.07 -0.01 -0.04 4.32 4.30 2yshA12 THR 29 HG23 -0.09 0.00 0.01 -0.04 1.22 1.10 2yshA12 ASN 30 H -0.18 -0.19 -0.60 -0.55 8.53 7.01 2yshA12 ASN 30 HA -0.09 0.35 0.21 -0.75 4.76 4.48 2yshA12 ASN 30 HB2 -0.03 0.16 0.34 -0.04 2.88 3.30 2yshA12 ASN 30 HB3 -0.04 -0.08 0.13 -0.04 2.79 2.76 2yshA12 ASN 30 HD21 -0.05 -0.12 0.01 -0.04 7.03 6.83 2yshA12 ASN 30 HD22 -0.05 0.00 0.01 -0.04 7.74 7.66 2yshA12 GLU 31 H -0.13 -0.08 -0.00 -0.55 8.60 7.84 2yshA12 GLU 31 HA 0.04 0.24 0.90 -0.75 4.29 4.70 2yshA12 GLU 31 HB2 0.07 -0.12 0.01 -0.04 2.09 2.01 2yshA12 GLU 31 HB3 0.19 0.07 -0.09 -0.04 1.99 2.11 2yshA12 GLU 31 HG2 0.07 0.04 -0.01 -0.04 2.34 2.39 2yshA12 GLU 31 HG3 0.03 0.09 -0.30 -0.04 2.34 2.13 2yshA12 THR 32 H 0.06 0.19 0.17 -0.55 8.28 8.15 2yshA12 THR 32 HA 0.11 0.14 0.87 -0.75 4.39 4.76 2yshA12 THR 32 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 2yshA12 THR 32 HG23 -0.08 0.01 0.01 -0.04 1.22 1.12 2yshA12 THR 33 H 0.09 0.54 0.38 -0.55 8.28 8.75 2yshA12 THR 33 HA 0.03 0.18 0.82 -0.75 4.39 4.67 2yshA12 THR 33 HB 0.21 -0.06 -0.16 -0.04 4.32 4.27 2yshA12 THR 33 HG23 0.07 -0.07 -0.29 -0.04 1.22 0.88 2yshA12 TRP 34 H 0.16 0.27 0.14 -0.55 7.97 7.99 2yshA12 TRP 34 HA -0.02 0.13 1.10 -0.75 4.62 5.07 2yshA12 TRP 34 HB2 -0.02 0.01 0.16 -0.04 3.23 3.34 2yshA12 TRP 34 HB3 -0.05 0.06 0.05 -0.04 3.23 3.25 2yshA12 TRP 34 HD1 0.01 0.01 -0.07 -0.04 7.22 7.13 2yshA12 TRP 34 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2yshA12 TRP 34 HE3 -0.01 0.10 0.07 -0.04 7.59 7.70 2yshA12 TRP 34 HZ2 -0.07 0.00 -0.04 -0.04 7.44 7.29 2yshA12 TRP 34 HZ3 -0.02 -0.07 -0.11 -0.04 7.13 6.88 2yshA12 TRP 34 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.95 2yshA12 GLU 35 H -0.32 0.06 0.21 -0.55 8.60 8.01 2yshA12 GLU 35 HA -1.94 -0.01 0.23 -0.75 4.29 1.82 2yshA12 GLU 35 HB2 -0.02 0.01 -0.24 -0.04 2.09 1.80 2yshA12 GLU 35 HB3 -0.07 0.02 0.23 -0.04 1.99 2.14 2yshA12 GLU 35 HG2 -0.26 -0.04 -0.01 -0.04 2.34 1.98 2yshA12 GLU 35 HG3 -0.07 0.32 0.06 -0.04 2.34 2.62 2yshA12 ARG 36 H -0.09 -0.09 -0.63 -0.55 8.46 7.10 2yshA12 ARG 36 HA 0.10 0.13 0.42 -0.75 4.34 4.24 2yshA12 ARG 36 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.82 2yshA12 ARG 36 HB3 -0.04 -0.05 -0.06 -0.04 1.80 1.62 2yshA12 ARG 36 HG2 0.04 0.07 0.30 -0.04 1.67 2.04 2yshA12 ARG 36 HG3 0.03 0.11 -0.16 -0.04 1.67 1.61 2yshA12 ARG 36 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.10 2yshA12 ARG 36 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2yshA12 PRO 37 HA -2.06 0.01 0.33 -0.51 4.44 2.21 2yshA12 PRO 37 HB2 -2.24 0.07 0.03 -0.04 2.28 0.10 2yshA12 PRO 37 HB3 -1.37 -0.02 0.02 -0.04 2.02 0.60 2yshA12 PRO 37 HG2 -0.49 0.07 0.10 -0.04 2.03 1.67 2yshA12 PRO 37 HG3 -0.47 0.02 0.07 -0.04 2.03 1.60 2yshA12 PRO 37 HD2 -0.14 0.18 0.06 -0.04 3.68 3.74 2yshA12 PRO 37 HD3 -0.12 0.08 -0.03 -0.04 3.65 3.53 2yshA12 SER 38 H -0.53 0.21 0.21 -0.55 8.46 7.80 2yshA12 SER 38 HA -0.11 0.01 0.28 -0.75 4.49 3.91 2yshA12 SER 38 HB2 0.23 -0.06 0.10 -0.04 3.95 4.18 2yshA12 SER 38 HB3 0.11 0.03 -0.07 -0.04 3.93 3.96 2yshA12 SER 39 H -0.07 0.12 0.21 -0.55 8.46 8.18 2yshA12 SER 39 HA 0.14 0.13 0.89 -0.75 4.49 4.89 2yshA12 SER 39 HB2 -0.09 0.14 0.08 -0.04 3.95 4.04 2yshA12 SER 39 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.91 2yshA12 SER 40 H 0.10 0.26 0.04 -0.55 8.46 8.32 2yshA12 SER 40 HA 0.04 0.22 0.55 -0.75 4.49 4.54 2yshA12 SER 40 HB2 0.06 0.08 -0.21 -0.04 3.95 3.84 2yshA12 SER 40 HB3 0.07 -0.00 -0.06 -0.04 3.93 3.91