============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 4.359 2.138 -4.043 -99.200 -91.000 TRP 6 1.040 6.443 -1.195 2.303 -99.200 -91.000 TRP6 6 1.020 4.492 0.042 2.931 -99.200 -91.000 HIS 21 0.900 -17.130 -7.081 2.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fi0A21 GLU 13 H -0.03 0.14 0.01 -0.55 8.60 8.17 1fi0A21 GLU 13 HA -0.17 -0.07 0.19 -0.75 4.29 3.48 1fi0A21 GLU 13 HB2 -0.15 0.04 0.07 -0.04 2.09 2.02 1fi0A21 GLU 13 HB3 -0.40 -0.07 0.14 -0.04 1.99 1.62 1fi0A21 GLU 13 HG2 0.09 -0.02 0.06 -0.04 2.34 2.43 1fi0A21 GLU 13 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1fi0A21 PRO 14 HA -0.03 0.16 0.47 -0.51 4.44 4.53 1fi0A21 PRO 14 HB2 0.25 0.05 0.01 -0.04 2.28 2.55 1fi0A21 PRO 14 HB3 0.09 0.08 0.11 -0.04 2.02 2.26 1fi0A21 PRO 14 HG2 0.26 0.01 0.09 -0.04 2.03 2.35 1fi0A21 PRO 14 HG3 0.13 0.11 0.09 -0.04 2.03 2.32 1fi0A21 PRO 14 HD2 0.21 0.08 0.22 -0.04 3.68 4.15 1fi0A21 PRO 14 HD3 0.06 0.19 0.17 -0.04 3.65 4.02 1fi0A21 TYR 15 H 0.01 0.20 -0.11 -0.55 8.29 7.83 1fi0A21 TYR 15 HA -0.89 0.08 0.46 -0.75 4.56 3.46 1fi0A21 TYR 15 HB2 -0.63 0.02 0.06 -0.04 3.06 2.48 1fi0A21 TYR 15 HB3 -0.02 0.07 0.11 -0.04 2.98 3.10 1fi0A21 TYR 15 HD2 -0.18 -0.00 -0.14 -0.04 7.15 6.78 1fi0A21 TYR 15 HE2 -0.08 0.06 -0.01 -0.04 6.85 6.79 1fi0A21 ASN 16 H -1.39 0.19 -0.44 -0.55 8.53 6.35 1fi0A21 ASN 16 HA -0.34 -0.01 0.33 -0.75 4.76 3.98 1fi0A21 ASN 16 HB2 -0.61 0.27 0.07 -0.04 2.88 2.57 1fi0A21 ASN 16 HB3 -0.29 0.05 0.01 -0.04 2.79 2.52 1fi0A21 ASN 16 HD21 -0.34 0.05 0.04 -0.04 7.03 6.75 1fi0A21 ASN 16 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 1fi0A21 GLU 17 H -0.37 0.26 -0.71 -0.55 8.60 7.23 1fi0A21 GLU 17 HA -0.08 0.10 0.49 -0.75 4.29 4.05 1fi0A21 GLU 17 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.12 1fi0A21 GLU 17 HB3 0.15 0.14 0.18 -0.04 1.99 2.41 1fi0A21 GLU 17 HG2 0.16 -0.01 -0.16 -0.04 2.34 2.29 1fi0A21 GLU 17 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 1fi0A21 TRP 18 H -0.71 0.14 -0.01 -0.55 7.97 6.84 1fi0A21 TRP 18 HA 0.01 0.23 0.92 -0.75 4.62 5.03 1fi0A21 TRP 18 HB2 0.02 0.02 0.00 -0.04 3.23 3.23 1fi0A21 TRP 18 HB3 0.01 0.05 -0.04 -0.04 3.23 3.21 1fi0A21 TRP 18 HD1 0.00 0.04 0.06 -0.04 7.22 7.28 1fi0A21 TRP 18 HE1 0.05 -0.04 -0.20 -0.04 10.20 9.98 1fi0A21 TRP 18 HE3 0.03 0.00 -0.34 -0.04 7.59 7.24 1fi0A21 TRP 18 HZ2 0.10 -0.01 0.02 -0.04 7.44 7.50 1fi0A21 TRP 18 HZ3 0.04 0.03 -0.01 -0.04 7.13 7.15 1fi0A21 TRP 18 HH2 0.04 0.03 0.01 -0.04 7.19 7.23 1fi0A21 THR 19 H -1.93 0.37 0.27 -0.55 8.28 6.44 1fi0A21 THR 19 HA -0.19 0.04 0.38 -0.75 4.39 3.87 1fi0A21 THR 19 HB -0.56 0.04 -0.05 -0.04 4.32 3.72 1fi0A21 THR 19 HG23 -0.22 -0.00 -0.07 -0.04 1.22 0.89 1fi0A21 LEU 20 H -0.27 0.25 -0.35 -0.55 8.37 7.45 1fi0A21 LEU 20 HA -0.06 0.02 0.33 -0.75 4.35 3.88 1fi0A21 LEU 20 HB2 -0.10 0.17 -0.02 -0.04 1.64 1.65 1fi0A21 LEU 20 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 1fi0A21 LEU 20 HG -0.05 -0.02 0.04 -0.04 1.64 1.57 1fi0A21 LEU 20 HD13 -0.11 -0.04 0.01 -0.04 0.93 0.76 1fi0A21 LEU 20 HD23 -0.09 0.00 0.09 -0.04 0.89 0.85 1fi0A21 GLU 21 H 0.01 0.25 -0.29 -0.55 8.60 8.03 1fi0A21 GLU 21 HA 0.03 0.02 0.47 -0.75 4.29 4.05 1fi0A21 GLU 21 HB2 0.04 0.00 0.11 -0.04 2.09 2.21 1fi0A21 GLU 21 HB3 0.10 0.14 0.11 -0.04 1.99 2.29 1fi0A21 GLU 21 HG2 0.06 -0.02 0.07 -0.04 2.34 2.41 1fi0A21 GLU 21 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 1fi0A21 LEU 22 H 0.07 0.32 -0.59 -0.55 8.37 7.62 1fi0A21 LEU 22 HA 0.13 0.05 0.52 -0.75 4.35 4.30 1fi0A21 LEU 22 HB2 0.41 0.01 -0.01 -0.04 1.64 2.00 1fi0A21 LEU 22 HB3 0.13 0.08 0.25 -0.04 1.64 2.07 1fi0A21 LEU 22 HG 0.45 -0.05 -0.00 -0.04 1.64 1.99 1fi0A21 LEU 22 HD13 0.13 -0.00 -0.15 -0.04 0.93 0.87 1fi0A21 LEU 22 HD23 0.15 -0.00 0.08 -0.04 0.89 1.07 1fi0A21 LEU 23 H 0.02 0.63 0.00 -0.55 8.37 8.47 1fi0A21 LEU 23 HA 0.03 0.12 0.81 -0.75 4.35 4.56 1fi0A21 LEU 23 HB2 -0.01 0.11 0.09 -0.04 1.64 1.79 1fi0A21 LEU 23 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1fi0A21 LEU 23 HG 0.01 0.01 -0.13 -0.04 1.64 1.48 1fi0A21 LEU 23 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1fi0A21 LEU 23 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1fi0A21 GLU 24 H 0.02 0.47 -0.02 -0.55 8.60 8.52 1fi0A21 GLU 24 HA 0.01 0.00 0.38 -0.75 4.29 3.92 1fi0A21 GLU 24 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 1fi0A21 GLU 24 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 1fi0A21 GLU 24 HG2 0.00 0.15 0.07 -0.04 2.34 2.51 1fi0A21 GLU 24 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.12 1fi0A21 GLU 25 H 0.03 0.16 -0.81 -0.55 8.60 7.43 1fi0A21 GLU 25 HA 0.02 0.10 0.56 -0.75 4.29 4.21 1fi0A21 GLU 25 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 1fi0A21 GLU 25 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1fi0A21 GLU 25 HG2 0.04 0.05 -0.05 -0.04 2.34 2.34 1fi0A21 GLU 25 HG3 0.03 -0.02 -0.25 -0.04 2.34 2.06 1fi0A21 LEU 26 H 0.03 0.24 -0.12 -0.55 8.37 7.97 1fi0A21 LEU 26 HA 0.03 0.07 0.55 -0.75 4.35 4.25 1fi0A21 LEU 26 HB2 0.02 0.04 0.28 -0.04 1.64 1.95 1fi0A21 LEU 26 HB3 0.02 -0.03 0.06 -0.04 1.64 1.66 1fi0A21 LEU 26 HG 0.04 0.05 0.09 -0.04 1.64 1.77 1fi0A21 LEU 26 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1fi0A21 LEU 26 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 1fi0A21 LYS 27 H 0.02 0.65 -0.14 -0.55 8.42 8.39 1fi0A21 LYS 27 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1fi0A21 LYS 27 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1fi0A21 LYS 27 HB3 0.01 0.15 0.09 -0.04 1.79 2.00 1fi0A21 LYS 27 HG2 0.00 -0.03 -0.13 -0.04 1.46 1.26 1fi0A21 LYS 27 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1fi0A21 LYS 27 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1fi0A21 LYS 27 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1fi0A21 LYS 27 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1fi0A21 LYS 27 HE3 0.00 0.13 0.05 -0.04 2.99 3.13 1fi0A21 SER 28 H 0.02 0.30 -0.32 -0.55 8.46 7.91 1fi0A21 SER 28 HA -0.01 0.04 0.33 -0.75 4.49 4.10 1fi0A21 SER 28 HB2 0.02 0.16 0.10 -0.04 3.95 4.19 1fi0A21 SER 28 HB3 0.01 -0.00 0.01 -0.04 3.93 3.90 1fi0A21 GLU 29 H 0.04 0.24 -0.42 -0.55 8.60 7.92 1fi0A21 GLU 29 HA 0.15 0.04 0.38 -0.75 4.29 4.11 1fi0A21 GLU 29 HB2 0.08 0.01 0.14 -0.04 2.09 2.28 1fi0A21 GLU 29 HB3 0.07 0.16 0.22 -0.04 1.99 2.40 1fi0A21 GLU 29 HG2 0.13 0.03 -0.16 -0.04 2.34 2.30 1fi0A21 GLU 29 HG3 0.21 -0.02 0.01 -0.04 2.34 2.51 1fi0A21 ALA 30 H 0.05 0.61 -0.03 -0.55 8.40 8.49 1fi0A21 ALA 30 HA 0.08 0.08 0.38 -0.75 4.34 4.12 1fi0A21 ALA 30 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1fi0A21 VAL 31 H 0.00 1.01 -0.08 -0.55 8.24 8.62 1fi0A21 VAL 31 HA -0.02 -0.04 0.36 -0.75 4.13 3.68 1fi0A21 VAL 31 HB -0.02 0.05 0.13 -0.04 2.12 2.24 1fi0A21 VAL 31 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.84 1fi0A21 VAL 31 HG23 -0.01 -0.06 -0.08 -0.04 0.95 0.75 1fi0A21 ARG 32 H -0.07 0.38 -0.53 -0.55 8.46 7.68 1fi0A21 ARG 32 HA -0.25 -0.06 0.48 -0.75 4.34 3.75 1fi0A21 ARG 32 HB2 -0.18 0.05 0.38 -0.04 1.90 2.10 1fi0A21 ARG 32 HB3 -0.95 -0.13 0.03 -0.04 1.80 0.71 1fi0A21 ARG 32 HG2 -0.14 -0.10 0.02 -0.04 1.67 1.41 1fi0A21 ARG 32 HG3 -0.10 0.01 0.01 -0.04 1.67 1.56 1fi0A21 ARG 32 HD2 0.01 -0.14 -0.81 -0.04 3.22 2.23 1fi0A21 ARG 32 HD3 0.06 -0.05 -0.10 -0.04 3.22 3.08 1fi0A21 HIS 33 H -0.07 0.51 -0.27 -0.55 8.41 8.04 1fi0A21 HIS 33 HA 0.00 0.13 0.65 -0.75 4.63 4.65 1fi0A21 HIS 33 HB2 0.00 -0.03 0.02 -0.04 3.26 3.22 1fi0A21 HIS 33 HB3 0.00 -0.08 0.04 -0.04 3.20 3.12 1fi0A21 HIS 33 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.86 1fi0A21 HIS 33 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61