============================================================================= 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 5.489 -9.764 -0.064 -99.200 -91.000 HIS 13 0.900 -1.467 -6.704 3.066 -99.200 -91.000 TRP 14 1.040 -1.166 -1.056 -3.431 -99.200 -91.000 TRP6 14 1.020 -0.310 1.097 -3.815 -99.200 -91.000 PHE 22 1.000 -4.108 -5.420 17.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsvA4 PRO 54 HA -2.10 -0.00 0.21 -0.51 4.44 2.03 1dsvA4 PRO 54 HB2 -0.47 0.03 -0.14 -0.04 2.28 1.66 1dsvA4 PRO 54 HB3 -0.43 0.01 0.04 -0.04 2.02 1.61 1dsvA4 PRO 54 HG2 -0.24 0.06 -0.07 -0.04 2.03 1.73 1dsvA4 PRO 54 HG3 -0.18 0.03 0.02 -0.04 2.03 1.86 1dsvA4 PRO 54 HD2 -0.17 0.10 0.15 -0.04 3.68 3.72 1dsvA4 PRO 54 HD3 -0.08 -0.01 0.14 -0.04 3.65 3.65 1dsvA4 PRO 55 HA -0.47 0.08 0.42 -0.51 4.44 3.96 1dsvA4 PRO 55 HB2 -0.03 0.04 0.21 -0.04 2.28 2.46 1dsvA4 PRO 55 HB3 0.26 0.02 0.09 -0.04 2.02 2.35 1dsvA4 PRO 55 HG2 -0.14 0.05 0.07 -0.04 2.03 1.97 1dsvA4 PRO 55 HG3 0.20 0.04 0.07 -0.04 2.03 2.29 1dsvA4 PRO 55 HD2 -0.66 0.12 0.06 -0.04 3.68 3.16 1dsvA4 PRO 55 HD3 -2.22 0.08 0.13 -0.04 3.65 1.61 1dsvA4 GLY 56 H -0.30 0.84 -0.14 -0.55 8.43 8.28 1dsvA4 GLY 56 HA2 0.10 0.07 0.38 -0.51 4.01 4.06 1dsvA4 GLY 56 HA3 -0.07 0.05 0.22 -0.51 4.01 3.69 1dsvA4 LEU 57 H -0.05 0.15 0.07 -0.55 8.37 7.99 1dsvA4 LEU 57 HA -0.92 -0.06 0.33 -0.75 4.35 2.95 1dsvA4 LEU 57 HB2 -0.67 -0.01 0.09 -0.04 1.64 1.02 1dsvA4 LEU 57 HB3 -0.31 0.03 0.08 -0.04 1.64 1.40 1dsvA4 LEU 57 HG -0.36 0.06 -0.21 -0.04 1.64 1.09 1dsvA4 LEU 57 HD13 -1.00 0.03 -0.24 -0.04 0.93 -0.31 1dsvA4 LEU 57 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.52 1dsvA4 CYS 58 H -0.52 0.28 0.59 -0.55 8.50 8.31 1dsvA4 CYS 58 HA -0.25 0.25 0.50 -0.75 4.58 4.32 1dsvA4 CYS 58 HB2 -1.30 0.12 0.21 -0.04 2.97 1.97 1dsvA4 CYS 58 HB3 -0.46 -0.17 0.37 -0.04 2.97 2.68 1dsvA4 PRO 59 HA -0.11 0.11 0.48 -0.51 4.44 4.40 1dsvA4 PRO 59 HB2 -0.07 0.01 0.10 -0.04 2.28 2.28 1dsvA4 PRO 59 HB3 -0.10 0.02 0.13 -0.04 2.02 2.04 1dsvA4 PRO 59 HG2 -0.09 -0.02 0.05 -0.04 2.03 1.93 1dsvA4 PRO 59 HG3 -0.13 0.01 0.05 -0.04 2.03 1.92 1dsvA4 PRO 59 HD2 -0.12 0.00 0.22 -0.04 3.68 3.74 1dsvA4 PRO 59 HD3 -0.19 0.25 0.01 -0.04 3.65 3.67 1dsvA4 ARG 60 H -0.06 -0.07 -0.59 -0.55 8.46 7.19 1dsvA4 ARG 60 HA -0.02 0.21 0.67 -0.75 4.34 4.44 1dsvA4 ARG 60 HB2 0.02 -0.06 0.12 -0.04 1.90 1.95 1dsvA4 ARG 60 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 1dsvA4 ARG 60 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1dsvA4 ARG 60 HG3 0.03 0.05 0.02 -0.04 1.67 1.73 1dsvA4 ARG 60 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 1dsvA4 ARG 60 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1dsvA4 CYS 61 H 0.02 0.03 0.09 -0.55 8.50 8.08 1dsvA4 CYS 61 HA 0.01 -0.12 0.85 -0.75 4.58 4.57 1dsvA4 CYS 61 HB2 0.07 0.18 0.15 -0.04 2.97 3.33 1dsvA4 CYS 61 HB3 0.08 0.08 0.10 -0.04 2.97 3.19 1dsvA4 LYS 62 H -0.07 0.13 0.11 -0.55 8.42 8.03 1dsvA4 LYS 62 HA -0.15 0.16 0.32 -0.75 4.32 3.89 1dsvA4 LYS 62 HB2 -0.07 0.02 -0.20 -0.04 1.87 1.58 1dsvA4 LYS 62 HB3 -0.04 0.21 -0.02 -0.04 1.79 1.90 1dsvA4 LYS 62 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.47 1dsvA4 LYS 62 HG3 -0.10 -0.06 0.04 -0.04 1.46 1.29 1dsvA4 LYS 62 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 1dsvA4 LYS 62 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.57 1dsvA4 LYS 62 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1dsvA4 LYS 62 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1dsvA4 LYS 63 H -0.05 0.02 0.05 -0.55 8.42 7.88 1dsvA4 LYS 63 HA -0.02 0.21 0.72 -0.75 4.32 4.48 1dsvA4 LYS 63 HB2 0.05 -0.04 -0.17 -0.04 1.87 1.66 1dsvA4 LYS 63 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 1dsvA4 LYS 63 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 1dsvA4 LYS 63 HG3 0.01 0.26 -0.08 -0.04 1.46 1.61 1dsvA4 LYS 63 HD2 0.04 0.07 -0.12 -0.04 1.69 1.63 1dsvA4 LYS 63 HD3 0.05 -0.02 -0.12 -0.04 1.68 1.55 1dsvA4 LYS 63 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.93 1dsvA4 LYS 63 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1dsvA4 GLY 64 H -0.16 0.10 0.12 -0.55 8.43 7.94 1dsvA4 GLY 64 HA2 0.03 0.06 0.35 -0.51 4.01 3.95 1dsvA4 GLY 64 HA3 0.14 0.17 0.44 -0.51 4.01 4.25 1dsvA4 TYR 65 H 0.28 0.19 0.13 -0.55 8.29 8.35 1dsvA4 TYR 65 HA -0.22 -0.06 0.73 -0.75 4.56 4.25 1dsvA4 TYR 65 HB2 -0.00 0.02 0.14 -0.04 3.06 3.18 1dsvA4 TYR 65 HB3 -0.04 0.06 -0.14 -0.04 2.98 2.82 1dsvA4 TYR 65 HD2 -0.05 -0.04 -0.10 -0.04 7.15 6.92 1dsvA4 TYR 65 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 1dsvA4 HIS 66 H -0.24 0.64 0.46 -0.55 8.41 8.73 1dsvA4 HIS 66 HA 0.13 -0.00 0.36 -0.75 4.63 4.37 1dsvA4 HIS 66 HB2 0.14 -0.03 0.03 -0.04 3.26 3.36 1dsvA4 HIS 66 HB3 0.11 0.22 0.24 -0.04 3.20 3.73 1dsvA4 HIS 66 HD2 0.06 0.22 -0.38 -0.04 6.97 6.82 1dsvA4 HIS 66 HE1 0.02 -0.02 -0.19 -0.04 7.75 7.51 1dsvA4 TRP 67 H 0.50 0.08 0.11 -0.55 7.97 8.13 1dsvA4 TRP 67 HA 0.05 0.37 0.61 -0.75 4.62 4.90 1dsvA4 TRP 67 HB2 0.06 0.01 0.11 -0.04 3.23 3.37 1dsvA4 TRP 67 HB3 0.04 -0.09 0.06 -0.04 3.23 3.20 1dsvA4 TRP 67 HD1 0.06 -0.00 -0.05 -0.04 7.22 7.18 1dsvA4 TRP 67 HE1 0.03 0.03 -0.05 -0.04 10.20 10.17 1dsvA4 TRP 67 HE3 0.02 -0.06 0.07 -0.04 7.59 7.58 1dsvA4 TRP 67 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 1dsvA4 TRP 67 HZ3 0.01 0.03 0.03 -0.04 7.13 7.16 1dsvA4 TRP 67 HH2 0.01 0.03 0.02 -0.04 7.19 7.21 1dsvA4 LYS 68 H 0.20 0.30 0.24 -0.55 8.42 8.60 1dsvA4 LYS 68 HA 0.13 0.04 0.43 -0.75 4.32 4.16 1dsvA4 LYS 68 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 1dsvA4 LYS 68 HB3 0.14 -0.03 0.20 -0.04 1.79 2.06 1dsvA4 LYS 68 HG2 0.09 0.04 -0.28 -0.04 1.46 1.27 1dsvA4 LYS 68 HG3 0.06 0.02 -0.04 -0.04 1.46 1.47 1dsvA4 LYS 68 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1dsvA4 LYS 68 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 1dsvA4 LYS 68 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 1dsvA4 LYS 68 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 1dsvA4 SER 69 H 0.24 0.05 -0.09 -0.55 8.46 8.11 1dsvA4 SER 69 HA 0.08 0.21 0.42 -0.75 4.49 4.44 1dsvA4 SER 69 HB2 0.09 -0.03 0.08 -0.04 3.95 4.06 1dsvA4 SER 69 HB3 0.08 -0.04 -0.03 -0.04 3.93 3.89 1dsvA4 GLU 70 H 0.25 -0.05 -0.73 -0.55 8.60 7.52 1dsvA4 GLU 70 HA 0.06 0.16 0.54 -0.75 4.29 4.29 1dsvA4 GLU 70 HB2 0.33 -0.14 0.14 -0.04 2.09 2.38 1dsvA4 GLU 70 HB3 0.14 0.01 0.12 -0.04 1.99 2.21 1dsvA4 GLU 70 HG2 0.08 -0.07 -0.11 -0.04 2.34 2.21 1dsvA4 GLU 70 HG3 0.15 -0.06 0.03 -0.04 2.34 2.41 1dsvA4 CYS 71 H 0.13 0.31 -0.54 -0.55 8.50 7.86 1dsvA4 CYS 71 HA -0.32 -0.13 0.35 -0.75 4.58 3.73 1dsvA4 CYS 71 HB2 0.21 -0.10 0.16 -0.04 2.97 3.20 1dsvA4 CYS 71 HB3 0.08 0.22 0.18 -0.04 2.97 3.42 1dsvA4 LYS 72 H -0.34 0.05 0.21 -0.55 8.42 7.78 1dsvA4 LYS 72 HA -0.04 0.28 0.79 -0.75 4.32 4.60 1dsvA4 LYS 72 HB2 -0.12 -0.03 0.12 -0.04 1.87 1.79 1dsvA4 LYS 72 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.78 1dsvA4 LYS 72 HG2 -0.04 0.14 -0.21 -0.04 1.46 1.31 1dsvA4 LYS 72 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.31 1dsvA4 LYS 72 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 1dsvA4 LYS 72 HD3 -0.01 0.05 0.06 -0.04 1.68 1.73 1dsvA4 LYS 72 HE2 -0.00 0.10 -0.03 -0.04 2.99 3.01 1dsvA4 LYS 72 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1dsvA4 SER 73 H -0.03 -0.03 -0.22 -0.55 8.46 7.63 1dsvA4 SER 73 HA 0.02 0.05 0.51 -0.75 4.49 4.33 1dsvA4 SER 73 HB2 0.08 -0.12 0.06 -0.04 3.95 3.94 1dsvA4 SER 73 HB3 0.09 0.32 -0.04 -0.04 3.93 4.25 1dsvA4 LYS 74 H 0.06 0.05 0.18 -0.55 8.42 8.16 1dsvA4 LYS 74 HA 0.09 0.17 0.47 -0.75 4.32 4.30 1dsvA4 LYS 74 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 1dsvA4 LYS 74 HB3 0.03 -0.02 0.06 -0.04 1.79 1.81 1dsvA4 LYS 74 HG2 0.05 0.06 0.06 -0.04 1.46 1.59 1dsvA4 LYS 74 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1dsvA4 LYS 74 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.45 1dsvA4 LYS 74 HD3 0.22 0.03 -0.18 -0.04 1.68 1.71 1dsvA4 LYS 74 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.04 1dsvA4 LYS 74 HE3 0.09 0.06 0.01 -0.04 2.99 3.11 1dsvA4 PHE 75 H 0.21 0.02 0.03 -0.55 8.34 8.04 1dsvA4 PHE 75 HA 0.01 0.28 1.02 -0.75 4.62 5.18 1dsvA4 PHE 75 HB2 0.01 -0.13 -0.02 -0.04 3.15 2.96 1dsvA4 PHE 75 HB3 0.01 0.02 -0.10 -0.04 3.06 2.95 1dsvA4 PHE 75 HD2 0.00 0.01 -0.25 -0.04 7.28 7.01 1dsvA4 PHE 75 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.30 1dsvA4 PHE 75 HZ 0.00 -0.06 -0.02 -0.04 7.32 7.20 1dsvA4 ASP 76 H -0.13 0.57 0.23 -0.55 8.40 8.52 1dsvA4 ASP 76 HA 0.04 0.09 0.88 -0.75 4.63 4.89 1dsvA4 ASP 76 HB2 0.00 -0.09 -0.38 -0.04 2.71 2.20 1dsvA4 ASP 76 HB3 -0.00 0.02 -0.29 -0.04 2.70 2.39 1dsvA4 LYS 77 H -0.01 0.51 0.38 -0.55 8.42 8.74 1dsvA4 LYS 77 HA -0.00 0.00 0.42 -0.75 4.32 3.98 1dsvA4 LYS 77 HB2 -0.03 0.12 0.19 -0.04 1.87 2.11 1dsvA4 LYS 77 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1dsvA4 LYS 77 HG2 -0.01 0.00 0.05 -0.04 1.46 1.45 1dsvA4 LYS 77 HG3 -0.03 0.19 -0.12 -0.04 1.46 1.46 1dsvA4 LYS 77 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.59 1dsvA4 LYS 77 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1dsvA4 LYS 77 HE2 -0.03 -0.08 0.00 -0.04 2.99 2.84 1dsvA4 LYS 77 HE3 -0.04 0.18 -0.05 -0.04 2.99 3.05 1dsvA4 ASP 78 H -0.01 0.13 0.20 -0.55 8.40 8.17 1dsvA4 ASP 78 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 1dsvA4 ASP 78 HB2 -0.03 -0.05 -0.02 -0.04 2.71 2.58 1dsvA4 ASP 78 HB3 -0.05 0.24 -0.22 -0.04 2.70 2.63 1dsvA4 GLY 79 H 0.01 0.07 -0.43 -0.55 8.43 7.53 1dsvA4 GLY 79 HA2 0.19 -0.01 0.27 -0.51 4.01 3.95 1dsvA4 GLY 79 HA3 0.16 -0.05 0.36 -0.51 4.01 3.96 1dsvA4 ASN 80 H -0.22 0.53 -0.19 -0.55 8.53 8.10 1dsvA4 ASN 80 HA -0.44 0.17 0.57 -0.75 4.76 4.30 1dsvA4 ASN 80 HB2 -0.16 0.01 -0.05 -0.04 2.88 2.64 1dsvA4 ASN 80 HB3 -0.19 0.04 -0.16 -0.04 2.79 2.44 1dsvA4 ASN 80 HD21 -0.09 0.32 -0.06 -0.04 7.03 7.16 1dsvA4 ASN 80 HD22 -0.07 -0.11 -0.07 -0.04 7.74 7.46 1dsvA4 PRO 81 HA -0.21 0.15 0.61 -0.51 4.44 4.47 1dsvA4 PRO 81 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1dsvA4 PRO 81 HB3 0.15 -0.01 0.07 -0.04 2.02 2.20 1dsvA4 PRO 81 HG2 -0.07 -0.00 0.11 -0.04 2.03 2.02 1dsvA4 PRO 81 HG3 -0.06 0.01 0.09 -0.04 2.03 2.03 1dsvA4 PRO 81 HD2 -0.21 0.06 0.15 -0.04 3.68 3.65 1dsvA4 PRO 81 HD3 -0.37 0.19 0.25 -0.04 3.65 3.68 1dsvA4 LEU 82 H 0.04 0.40 0.26 -0.55 8.37 8.52 1dsvA4 LEU 82 HA -0.01 -0.07 0.20 -0.75 4.35 3.72 1dsvA4 LEU 82 HB2 0.08 0.13 -0.11 -0.04 1.64 1.70 1dsvA4 LEU 82 HB3 0.04 -0.00 0.02 -0.04 1.64 1.65 1dsvA4 LEU 82 HG 0.05 -0.03 -0.17 -0.04 1.64 1.44 1dsvA4 LEU 82 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 1dsvA4 LEU 82 HD23 0.06 -0.11 -0.61 -0.04 0.89 0.18 1dsvA4 PRO 83 HA 0.00 0.06 0.51 -0.51 4.44 4.50 1dsvA4 PRO 83 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 1dsvA4 PRO 83 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.05 1dsvA4 PRO 83 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1dsvA4 PRO 83 HG3 -0.03 -0.04 0.03 -0.04 2.03 1.95 1dsvA4 PRO 83 HD2 -0.01 -0.03 0.09 -0.04 3.68 3.69 1dsvA4 PRO 83 HD3 -0.05 0.12 -0.13 -0.04 3.65 3.55 1dsvA4 PRO 84 HA 0.01 0.22 0.33 -0.51 4.44 4.50 1dsvA4 PRO 84 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1dsvA4 PRO 84 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1dsvA4 PRO 84 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1dsvA4 PRO 84 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1dsvA4 PRO 84 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1dsvA4 PRO 84 HD3 0.01 0.16 0.18 -0.04 3.65 3.96