============================================================================= 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. TYR 12 0.840 8.063 -8.097 -4.655 -99.200 -91.000 HIS 13 0.900 3.548 -8.860 2.195 -99.200 -91.000 TRP 14 1.040 -1.508 -2.859 -1.149 -99.200 -91.000 TRP6 14 1.020 -1.556 -0.512 -1.175 -99.200 -91.000 PHE 22 1.000 9.009 -12.264 15.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsvA12 PRO 54 HA -1.04 0.03 0.21 -0.51 4.44 3.14 1dsvA12 PRO 54 HB2 -0.36 -0.01 -0.10 -0.04 2.28 1.78 1dsvA12 PRO 54 HB3 -0.28 0.02 0.02 -0.04 2.02 1.74 1dsvA12 PRO 54 HG2 -0.22 0.02 0.10 -0.04 2.03 1.90 1dsvA12 PRO 54 HG3 -0.14 0.04 0.06 -0.04 2.03 1.95 1dsvA12 PRO 54 HD2 -0.09 -0.32 0.22 -0.04 3.68 3.44 1dsvA12 PRO 54 HD3 0.01 0.05 0.10 -0.04 3.65 3.77 1dsvA12 PRO 55 HA -0.70 0.07 0.42 -0.51 4.44 3.72 1dsvA12 PRO 55 HB2 0.01 0.03 0.20 -0.04 2.28 2.47 1dsvA12 PRO 55 HB3 0.33 0.02 0.08 -0.04 2.02 2.41 1dsvA12 PRO 55 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1dsvA12 PRO 55 HG3 0.35 0.04 0.07 -0.04 2.03 2.44 1dsvA12 PRO 55 HD2 -0.41 0.11 0.06 -0.04 3.68 3.39 1dsvA12 PRO 55 HD3 -1.13 0.11 0.13 -0.04 3.65 2.73 1dsvA12 GLY 56 H -0.36 0.77 -0.00 -0.55 8.43 8.29 1dsvA12 GLY 56 HA2 0.10 0.09 0.45 -0.51 4.01 4.15 1dsvA12 GLY 56 HA3 -0.07 0.04 0.20 -0.51 4.01 3.67 1dsvA12 LEU 57 H -0.04 0.15 0.07 -0.55 8.37 8.00 1dsvA12 LEU 57 HA -0.96 -0.08 0.30 -0.75 4.35 2.86 1dsvA12 LEU 57 HB2 -0.67 -0.00 0.09 -0.04 1.64 1.02 1dsvA12 LEU 57 HB3 -0.31 0.04 0.07 -0.04 1.64 1.39 1dsvA12 LEU 57 HG -0.36 0.06 -0.21 -0.04 1.64 1.09 1dsvA12 LEU 57 HD13 -0.97 0.01 -0.22 -0.04 0.93 -0.28 1dsvA12 LEU 57 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 1dsvA12 CYS 58 H -0.52 0.30 0.50 -0.55 8.50 8.23 1dsvA12 CYS 58 HA -0.26 0.27 0.54 -0.75 4.58 4.37 1dsvA12 CYS 58 HB2 -1.30 0.13 0.24 -0.04 2.97 2.00 1dsvA12 CYS 58 HB3 -0.47 -0.18 0.38 -0.04 2.97 2.66 1dsvA12 PRO 59 HA -0.11 0.11 0.47 -0.51 4.44 4.40 1dsvA12 PRO 59 HB2 -0.06 0.01 0.11 -0.04 2.28 2.29 1dsvA12 PRO 59 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 1dsvA12 PRO 59 HG2 -0.08 -0.02 0.07 -0.04 2.03 1.96 1dsvA12 PRO 59 HG3 -0.12 0.02 0.08 -0.04 2.03 1.97 1dsvA12 PRO 59 HD2 -0.12 -0.01 0.26 -0.04 3.68 3.77 1dsvA12 PRO 59 HD3 -0.19 0.30 0.13 -0.04 3.65 3.84 1dsvA12 ARG 60 H -0.06 -0.07 -0.57 -0.55 8.46 7.21 1dsvA12 ARG 60 HA -0.01 0.21 0.67 -0.75 4.34 4.46 1dsvA12 ARG 60 HB2 0.05 -0.10 0.13 -0.04 1.90 1.94 1dsvA12 ARG 60 HB3 0.03 0.10 0.02 -0.04 1.80 1.91 1dsvA12 ARG 60 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.57 1dsvA12 ARG 60 HG3 0.06 0.01 0.10 -0.04 1.67 1.80 1dsvA12 ARG 60 HD2 0.03 0.04 0.00 -0.04 3.22 3.26 1dsvA12 ARG 60 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 1dsvA12 CYS 61 H 0.02 0.02 0.08 -0.55 8.50 8.08 1dsvA12 CYS 61 HA 0.04 -0.12 0.85 -0.75 4.58 4.60 1dsvA12 CYS 61 HB2 0.07 0.17 0.14 -0.04 2.97 3.32 1dsvA12 CYS 61 HB3 0.09 0.09 0.11 -0.04 2.97 3.21 1dsvA12 LYS 62 H -0.07 0.12 0.12 -0.55 8.42 8.03 1dsvA12 LYS 62 HA -0.15 0.15 0.31 -0.75 4.32 3.87 1dsvA12 LYS 62 HB2 -0.06 0.00 -0.43 -0.04 1.87 1.34 1dsvA12 LYS 62 HB3 -0.04 0.10 0.22 -0.04 1.79 2.03 1dsvA12 LYS 62 HG2 -0.09 -0.05 0.04 -0.04 1.46 1.32 1dsvA12 LYS 62 HG3 -0.12 0.02 -0.06 -0.04 1.46 1.25 1dsvA12 LYS 62 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1dsvA12 LYS 62 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 1dsvA12 LYS 62 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1dsvA12 LYS 62 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1dsvA12 LYS 63 H -0.06 0.01 0.05 -0.55 8.42 7.87 1dsvA12 LYS 63 HA -0.02 0.20 0.69 -0.75 4.32 4.43 1dsvA12 LYS 63 HB2 0.05 -0.05 -0.12 -0.04 1.87 1.71 1dsvA12 LYS 63 HB3 0.04 -0.01 0.13 -0.04 1.79 1.90 1dsvA12 LYS 63 HG2 -0.00 0.23 -0.00 -0.04 1.46 1.64 1dsvA12 LYS 63 HG3 0.02 0.09 -0.33 -0.04 1.46 1.19 1dsvA12 LYS 63 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1dsvA12 LYS 63 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 1dsvA12 LYS 63 HE2 0.02 0.04 -0.10 -0.04 2.99 2.92 1dsvA12 LYS 63 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 1dsvA12 GLY 64 H -0.17 0.08 0.10 -0.55 8.43 7.89 1dsvA12 GLY 64 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 1dsvA12 GLY 64 HA3 0.15 0.17 0.42 -0.51 4.01 4.24 1dsvA12 TYR 65 H 0.30 0.19 0.12 -0.55 8.29 8.35 1dsvA12 TYR 65 HA -0.23 -0.06 0.62 -0.75 4.56 4.12 1dsvA12 TYR 65 HB2 -0.01 0.03 0.12 -0.04 3.06 3.16 1dsvA12 TYR 65 HB3 -0.06 0.07 -0.17 -0.04 2.98 2.78 1dsvA12 TYR 65 HD2 -0.06 -0.04 -0.06 -0.04 7.15 6.95 1dsvA12 TYR 65 HE2 -0.04 0.03 -0.00 -0.04 6.85 6.79 1dsvA12 HIS 66 H -0.26 0.64 0.44 -0.55 8.41 8.68 1dsvA12 HIS 66 HA 0.11 0.01 0.34 -0.75 4.63 4.33 1dsvA12 HIS 66 HB2 0.13 -0.03 0.03 -0.04 3.26 3.35 1dsvA12 HIS 66 HB3 0.10 0.23 0.21 -0.04 3.20 3.70 1dsvA12 HIS 66 HD2 0.05 0.20 -0.39 -0.04 6.97 6.79 1dsvA12 HIS 66 HE1 0.02 -0.03 -0.16 -0.04 7.75 7.53 1dsvA12 TRP 67 H 0.49 0.12 0.11 -0.55 7.97 8.15 1dsvA12 TRP 67 HA 0.06 0.33 0.60 -0.75 4.62 4.85 1dsvA12 TRP 67 HB2 0.06 0.01 0.11 -0.04 3.23 3.37 1dsvA12 TRP 67 HB3 0.04 -0.07 0.06 -0.04 3.23 3.22 1dsvA12 TRP 67 HD1 0.06 -0.01 -0.02 -0.04 7.22 7.21 1dsvA12 TRP 67 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1dsvA12 TRP 67 HE3 0.02 -0.10 0.05 -0.04 7.59 7.52 1dsvA12 TRP 67 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 1dsvA12 TRP 67 HZ3 0.01 0.00 0.03 -0.04 7.13 7.13 1dsvA12 TRP 67 HH2 0.01 0.01 0.02 -0.04 7.19 7.19 1dsvA12 LYS 68 H 0.22 0.25 0.22 -0.55 8.42 8.56 1dsvA12 LYS 68 HA 0.14 0.03 0.42 -0.75 4.32 4.16 1dsvA12 LYS 68 HB2 0.08 0.08 0.07 -0.04 1.87 2.06 1dsvA12 LYS 68 HB3 0.07 0.02 0.18 -0.04 1.79 2.02 1dsvA12 LYS 68 HG2 0.26 -0.07 0.18 -0.04 1.46 1.79 1dsvA12 LYS 68 HG3 0.15 0.06 0.04 -0.04 1.46 1.66 1dsvA12 LYS 68 HD2 0.09 0.04 0.01 -0.04 1.69 1.79 1dsvA12 LYS 68 HD3 0.07 0.02 0.04 -0.04 1.68 1.77 1dsvA12 LYS 68 HE2 0.11 0.02 0.05 -0.04 2.99 3.13 1dsvA12 LYS 68 HE3 0.26 -0.04 0.06 -0.04 2.99 3.24 1dsvA12 SER 69 H 0.23 0.05 -0.09 -0.55 8.46 8.09 1dsvA12 SER 69 HA 0.07 0.23 0.42 -0.75 4.49 4.46 1dsvA12 SER 69 HB2 0.03 0.09 0.06 -0.04 3.95 4.09 1dsvA12 SER 69 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 1dsvA12 GLU 70 H 0.24 -0.07 -0.71 -0.55 8.60 7.51 1dsvA12 GLU 70 HA 0.05 0.17 0.55 -0.75 4.29 4.31 1dsvA12 GLU 70 HB2 0.33 -0.17 0.14 -0.04 2.09 2.35 1dsvA12 GLU 70 HB3 0.13 0.00 0.11 -0.04 1.99 2.20 1dsvA12 GLU 70 HG2 0.09 -0.06 -0.11 -0.04 2.34 2.21 1dsvA12 GLU 70 HG3 0.16 -0.06 0.02 -0.04 2.34 2.42 1dsvA12 CYS 71 H 0.13 0.30 -0.50 -0.55 8.50 7.87 1dsvA12 CYS 71 HA -0.38 -0.15 0.34 -0.75 4.58 3.64 1dsvA12 CYS 71 HB2 0.21 -0.12 0.16 -0.04 2.97 3.18 1dsvA12 CYS 71 HB3 0.07 0.24 0.17 -0.04 2.97 3.41 1dsvA12 LYS 72 H -0.36 0.02 0.20 -0.55 8.42 7.73 1dsvA12 LYS 72 HA -0.05 0.30 0.81 -0.75 4.32 4.63 1dsvA12 LYS 72 HB2 -0.11 0.09 0.08 -0.04 1.87 1.89 1dsvA12 LYS 72 HB3 -0.07 -0.08 0.07 -0.04 1.79 1.67 1dsvA12 LYS 72 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.36 1dsvA12 LYS 72 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 1dsvA12 LYS 72 HD2 -0.04 0.12 -0.06 -0.04 1.69 1.67 1dsvA12 LYS 72 HD3 -0.02 -0.09 -0.00 -0.04 1.68 1.53 1dsvA12 LYS 72 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1dsvA12 LYS 72 HE3 -0.02 0.17 -0.08 -0.04 2.99 3.01 1dsvA12 SER 73 H -0.05 -0.04 -0.15 -0.55 8.46 7.67 1dsvA12 SER 73 HA 0.03 0.05 0.49 -0.75 4.49 4.31 1dsvA12 SER 73 HB2 0.08 -0.10 0.06 -0.04 3.95 3.96 1dsvA12 SER 73 HB3 0.09 0.29 -0.00 -0.04 3.93 4.26 1dsvA12 LYS 74 H 0.10 0.05 0.18 -0.55 8.42 8.20 1dsvA12 LYS 74 HA 0.05 0.18 0.49 -0.75 4.32 4.29 1dsvA12 LYS 74 HB2 0.12 -0.00 0.14 -0.04 1.87 2.08 1dsvA12 LYS 74 HB3 0.30 -0.04 0.09 -0.04 1.79 2.10 1dsvA12 LYS 74 HG2 0.23 -0.04 -0.00 -0.04 1.46 1.61 1dsvA12 LYS 74 HG3 0.25 0.01 -0.03 -0.04 1.46 1.66 1dsvA12 LYS 74 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1dsvA12 LYS 74 HD3 0.08 -0.04 0.01 -0.04 1.68 1.68 1dsvA12 LYS 74 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1dsvA12 LYS 74 HE3 -0.01 0.13 0.06 -0.04 2.99 3.14 1dsvA12 PHE 75 H 0.26 0.02 0.03 -0.55 8.34 8.10 1dsvA12 PHE 75 HA 0.01 0.27 1.02 -0.75 4.62 5.16 1dsvA12 PHE 75 HB2 0.01 -0.12 -0.02 -0.04 3.15 2.98 1dsvA12 PHE 75 HB3 0.01 0.04 -0.06 -0.04 3.06 3.00 1dsvA12 PHE 75 HD2 0.00 -0.11 -0.43 -0.04 7.28 6.70 1dsvA12 PHE 75 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 1dsvA12 PHE 75 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.20 1dsvA12 ASP 76 H 0.11 0.57 0.23 -0.55 8.40 8.76 1dsvA12 ASP 76 HA 0.08 0.08 0.88 -0.75 4.63 4.91 1dsvA12 ASP 76 HB2 0.03 -0.08 -0.36 -0.04 2.71 2.27 1dsvA12 ASP 76 HB3 0.03 0.01 -0.30 -0.04 2.70 2.41 1dsvA12 LYS 77 H 0.03 0.51 0.38 -0.55 8.42 8.78 1dsvA12 LYS 77 HA 0.03 0.01 0.42 -0.75 4.32 4.01 1dsvA12 LYS 77 HB2 0.01 -0.08 0.13 -0.04 1.87 1.88 1dsvA12 LYS 77 HB3 0.00 0.18 0.16 -0.04 1.79 2.09 1dsvA12 LYS 77 HG2 0.01 0.09 0.13 -0.04 1.46 1.64 1dsvA12 LYS 77 HG3 0.01 -0.06 -0.21 -0.04 1.46 1.16 1dsvA12 LYS 77 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 1dsvA12 LYS 77 HD3 -0.00 0.01 0.07 -0.04 1.68 1.71 1dsvA12 LYS 77 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1dsvA12 LYS 77 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 1dsvA12 ASP 78 H 0.02 0.13 0.20 -0.55 8.40 8.20 1dsvA12 ASP 78 HA 0.03 -0.01 0.35 -0.75 4.63 4.25 1dsvA12 ASP 78 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.62 1dsvA12 ASP 78 HB3 0.02 0.23 -0.23 -0.04 2.70 2.69 1dsvA12 GLY 79 H 0.08 0.07 -0.44 -0.55 8.43 7.60 1dsvA12 GLY 79 HA2 0.24 -0.01 0.27 -0.51 4.01 3.99 1dsvA12 GLY 79 HA3 0.15 -0.05 0.36 -0.51 4.01 3.96 1dsvA12 ASN 80 H 0.09 0.53 -0.19 -0.55 8.53 8.42 1dsvA12 ASN 80 HA -0.01 0.17 0.56 -0.75 4.76 4.73 1dsvA12 ASN 80 HB2 0.00 0.01 -0.05 -0.04 2.88 2.80 1dsvA12 ASN 80 HB3 -0.05 0.03 -0.16 -0.04 2.79 2.58 1dsvA12 ASN 80 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.90 1dsvA12 ASN 80 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1dsvA12 PRO 81 HA -0.90 0.16 0.61 -0.51 4.44 3.80 1dsvA12 PRO 81 HB2 -0.24 0.04 0.01 -0.04 2.28 2.05 1dsvA12 PRO 81 HB3 -0.49 0.00 0.07 -0.04 2.02 1.56 1dsvA12 PRO 81 HG2 -0.13 -0.01 0.10 -0.04 2.03 1.96 1dsvA12 PRO 81 HG3 -0.15 0.01 0.09 -0.04 2.03 1.95 1dsvA12 PRO 81 HD2 -0.10 0.05 0.15 -0.04 3.68 3.75 1dsvA12 PRO 81 HD3 -0.11 0.19 0.25 -0.04 3.65 3.94 1dsvA12 LEU 82 H -0.24 0.39 0.22 -0.55 8.37 8.20 1dsvA12 LEU 82 HA -0.05 -0.07 0.18 -0.75 4.35 3.65 1dsvA12 LEU 82 HB2 -0.05 0.07 -0.23 -0.04 1.64 1.39 1dsvA12 LEU 82 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.55 1dsvA12 LEU 82 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 1dsvA12 LEU 82 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 1dsvA12 LEU 82 HD23 0.04 -0.12 -0.58 -0.04 0.89 0.19 1dsvA12 PRO 83 HA -0.05 0.10 0.53 -0.51 4.44 4.51 1dsvA12 PRO 83 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.12 1dsvA12 PRO 83 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.06 1dsvA12 PRO 83 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 1dsvA12 PRO 83 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.97 1dsvA12 PRO 83 HD2 -0.02 -0.01 0.10 -0.04 3.68 3.70 1dsvA12 PRO 83 HD3 -0.06 0.14 -0.13 -0.04 3.65 3.56 1dsvA12 PRO 84 HA -0.01 0.23 0.33 -0.51 4.44 4.47 1dsvA12 PRO 84 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 1dsvA12 PRO 84 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1dsvA12 PRO 84 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1dsvA12 PRO 84 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 1dsvA12 PRO 84 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 1dsvA12 PRO 84 HD3 -0.03 0.18 0.19 -0.04 3.65 3.95