============================================================================= 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. PHE 6 1.000 105.241 45.000 4.714 -99.200 -91.000 TYR 15 0.840 94.136 44.779 -0.298 -99.200 -91.000 PHE 18 1.000 99.102 37.024 -3.476 -99.200 -91.000 TRP 19 1.040 100.730 32.506 -6.887 -99.200 -91.000 TRP6 19 1.020 102.062 34.358 -7.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrnR1 LEU 38 HA -0.01 -0.06 0.15 -0.75 4.35 3.67 1nrnR1 LEU 38 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1nrnR1 LEU 38 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 1nrnR1 LEU 38 HG 0.00 0.00 -0.01 -0.04 1.64 1.60 1nrnR1 LEU 38 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1nrnR1 LEU 38 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 1nrnR1 ASP 39 H -0.02 0.08 -0.04 -0.55 8.40 7.88 1nrnR1 ASP 39 HA -0.02 0.16 0.65 -0.75 4.63 4.66 1nrnR1 ASP 39 HB2 -0.03 0.04 0.05 -0.04 2.71 2.74 1nrnR1 ASP 39 HB3 -0.03 -0.11 0.09 -0.04 2.70 2.61 1nrnR1 PRO 40 HA -0.06 0.10 0.37 -0.51 4.44 4.33 1nrnR1 PRO 40 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 1nrnR1 PRO 40 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 1nrnR1 PRO 40 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1nrnR1 PRO 40 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1nrnR1 PRO 40 HD2 -0.03 0.09 0.19 -0.04 3.68 3.90 1nrnR1 PRO 40 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 1nrnR1 ARG 41 H -0.04 0.09 -0.22 -0.55 8.46 7.73 1nrnR1 ARG 41 HA -0.04 0.15 0.68 -0.75 4.34 4.38 1nrnR1 ARG 41 HB2 -0.08 0.02 0.12 -0.04 1.90 1.92 1nrnR1 ARG 41 HB3 -0.03 0.02 0.06 -0.04 1.80 1.80 1nrnR1 ARG 41 HG2 -0.03 0.02 0.05 -0.04 1.67 1.67 1nrnR1 ARG 41 HG3 -0.04 -0.12 0.11 -0.04 1.67 1.58 1nrnR1 ARG 41 HD2 -0.04 -0.03 0.07 -0.04 3.22 3.18 1nrnR1 ARG 41 HD3 -0.08 0.04 0.15 -0.04 3.22 3.28 1nrnR1 SER 42 H -0.05 0.39 0.05 -0.55 8.46 8.30 1nrnR1 SER 42 HA 0.04 0.07 0.37 -0.75 4.49 4.21 1nrnR1 SER 42 HB2 -0.00 0.10 0.07 -0.04 3.95 4.07 1nrnR1 SER 42 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 1nrnR1 PHE 43 H 0.10 0.28 0.14 -0.55 8.34 8.30 1nrnR1 PHE 43 HA -0.00 0.12 0.31 -0.75 4.62 4.30 1nrnR1 PHE 43 HB2 -0.01 -0.01 -0.19 -0.04 3.15 2.91 1nrnR1 PHE 43 HB3 0.00 -0.00 0.17 -0.04 3.06 3.18 1nrnR1 PHE 43 HD2 -0.00 -0.02 0.16 -0.04 7.28 7.38 1nrnR1 PHE 43 HE2 0.00 -0.02 0.06 -0.04 7.38 7.37 1nrnR1 PHE 43 HZ 0.00 -0.03 0.04 -0.04 7.32 7.30 1nrnR1 LEU 44 H 0.67 0.08 0.15 -0.55 8.37 8.71 1nrnR1 LEU 44 HA 0.08 0.06 0.37 -0.75 4.35 4.11 1nrnR1 LEU 44 HB2 0.12 0.03 -0.05 -0.04 1.64 1.70 1nrnR1 LEU 44 HB3 0.30 0.01 0.11 -0.04 1.64 2.01 1nrnR1 LEU 44 HG 0.19 -0.02 0.16 -0.04 1.64 1.93 1nrnR1 LEU 44 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1nrnR1 LEU 44 HD23 0.16 0.00 0.05 -0.04 0.89 1.06 1nrnR1 LEU 45 H 0.05 0.18 0.14 -0.55 8.37 8.19 1nrnR1 LEU 45 HA 0.05 0.32 0.86 -0.75 4.35 4.83 1nrnR1 LEU 45 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 1nrnR1 LEU 45 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1nrnR1 LEU 45 HG 0.02 -0.04 0.22 -0.04 1.64 1.80 1nrnR1 LEU 45 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 1nrnR1 LEU 45 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1nrnR1 ARG 46 H 0.04 0.17 -0.08 -0.55 8.46 8.04 1nrnR1 ARG 46 HA 0.02 0.19 0.67 -0.75 4.34 4.47 1nrnR1 ARG 46 HB2 0.03 0.01 -0.15 -0.04 1.90 1.75 1nrnR1 ARG 46 HB3 0.03 -0.15 0.09 -0.04 1.80 1.73 1nrnR1 ARG 46 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 1nrnR1 ARG 46 HG3 0.02 -0.00 -0.16 -0.04 1.67 1.48 1nrnR1 ARG 46 HD2 0.02 0.14 0.19 -0.04 3.22 3.53 1nrnR1 ARG 46 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 1nrnR1 ASN 47 H 0.03 0.11 0.13 -0.55 8.53 8.25 1nrnR1 ASN 47 HA 0.02 0.18 0.79 -0.75 4.76 4.98 1nrnR1 ASN 47 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 1nrnR1 ASN 47 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 1nrnR1 ASN 47 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 1nrnR1 ASN 47 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1nrnR1 PRO 48 HA 0.03 0.05 0.54 -0.51 4.44 4.55 1nrnR1 PRO 48 HB2 0.07 0.16 0.20 -0.04 2.28 2.66 1nrnR1 PRO 48 HB3 0.06 0.03 0.13 -0.04 2.02 2.19 1nrnR1 PRO 48 HG2 0.04 0.15 0.17 -0.04 2.03 2.35 1nrnR1 PRO 48 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 1nrnR1 PRO 48 HD2 0.03 -0.29 0.28 -0.04 3.68 3.66 1nrnR1 PRO 48 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1nrnR1 ASN 49 H 0.02 0.16 0.18 -0.55 8.53 8.34 1nrnR1 ASN 49 HA 0.02 0.12 0.35 -0.75 4.76 4.51 1nrnR1 ASN 49 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 1nrnR1 ASN 49 HB3 0.01 -0.04 0.10 -0.04 2.79 2.81 1nrnR1 ASN 49 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1nrnR1 ASN 49 HD22 0.00 -0.02 0.05 -0.04 7.74 7.72 1nrnR1 ASP 50 H 0.05 0.18 -0.48 -0.55 8.40 7.60 1nrnR1 ASP 50 HA 0.01 0.19 0.66 -0.75 4.63 4.74 1nrnR1 ASP 50 HB2 -0.08 -0.03 0.12 -0.04 2.71 2.68 1nrnR1 ASP 50 HB3 -0.03 0.10 -0.01 -0.04 2.70 2.72 1nrnR1 LYS 51 H -0.03 0.33 0.22 -0.55 8.42 8.39 1nrnR1 LYS 51 HA 0.47 0.04 0.43 -0.75 4.32 4.51 1nrnR1 LYS 51 HB2 0.11 0.10 -0.29 -0.04 1.87 1.75 1nrnR1 LYS 51 HB3 0.10 0.07 -0.11 -0.04 1.79 1.81 1nrnR1 LYS 51 HG2 0.12 -0.11 0.07 -0.04 1.46 1.51 1nrnR1 LYS 51 HG3 0.20 0.08 0.19 -0.04 1.46 1.89 1nrnR1 LYS 51 HD2 0.10 -0.04 0.02 -0.04 1.69 1.73 1nrnR1 LYS 51 HD3 0.32 -0.08 0.13 -0.04 1.68 2.01 1nrnR1 LYS 51 HE2 0.17 0.66 0.42 -0.04 2.99 4.19 1nrnR1 LYS 51 HE3 0.14 -0.03 -0.07 -0.04 2.99 2.99 1nrnR1 TYR 52 H 0.60 0.17 0.18 -0.55 8.29 8.69 1nrnR1 TYR 52 HA 0.00 0.09 0.74 -0.75 4.56 4.65 1nrnR1 TYR 52 HB2 0.03 0.07 0.02 -0.04 3.06 3.13 1nrnR1 TYR 52 HB3 0.03 0.04 0.11 -0.04 2.98 3.11 1nrnR1 TYR 52 HD2 0.02 -0.09 0.07 -0.04 7.15 7.11 1nrnR1 TYR 52 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 1nrnR1 GLU 53 H 0.08 0.06 0.18 -0.55 8.60 8.38 1nrnR1 GLU 53 HA -0.01 0.13 0.60 -0.75 4.29 4.26 1nrnR1 GLU 53 HB2 0.01 -0.08 0.15 -0.04 2.09 2.14 1nrnR1 GLU 53 HB3 0.01 0.11 0.01 -0.04 1.99 2.08 1nrnR1 GLU 53 HG2 -0.03 0.07 0.15 -0.04 2.34 2.49 1nrnR1 GLU 53 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1nrnR1 PRO 54 HA -0.78 0.10 0.43 -0.51 4.44 3.68 1nrnR1 PRO 54 HB2 -0.22 -0.00 0.11 -0.04 2.28 2.13 1nrnR1 PRO 54 HB3 -0.30 0.06 0.18 -0.04 2.02 1.92 1nrnR1 PRO 54 HG2 -0.08 -0.01 0.05 -0.04 2.03 1.95 1nrnR1 PRO 54 HG3 -0.10 0.09 0.14 -0.04 2.03 2.12 1nrnR1 PRO 54 HD2 -0.05 0.04 0.19 -0.04 3.68 3.81 1nrnR1 PRO 54 HD3 -0.07 0.21 0.26 -0.04 3.65 4.02 1nrnR1 PHE 55 H -0.55 0.31 0.21 -0.55 8.34 7.75 1nrnR1 PHE 55 HA -0.04 0.04 0.39 -0.75 4.62 4.25 1nrnR1 PHE 55 HB2 -0.52 -0.06 -0.01 -0.04 3.15 2.52 1nrnR1 PHE 55 HB3 -0.22 0.12 0.09 -0.04 3.06 3.01 1nrnR1 PHE 55 HD2 -0.30 0.09 -0.24 -0.04 7.28 6.79 1nrnR1 PHE 55 HE2 -0.15 0.01 -0.05 -0.04 7.38 7.15 1nrnR1 PHE 55 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.08 1nrnR1 TRP 56 H 0.24 0.10 0.05 -0.55 7.97 7.81 1nrnR1 TRP 56 HA 0.10 0.06 0.18 -0.75 4.62 4.21 1nrnR1 TRP 56 HB2 0.26 0.43 0.02 -0.04 3.23 3.90 1nrnR1 TRP 56 HB3 0.11 0.00 0.13 -0.04 3.23 3.43 1nrnR1 TRP 56 HD1 0.06 -0.01 0.03 -0.04 7.22 7.26 1nrnR1 TRP 56 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.13 1nrnR1 TRP 56 HE3 0.21 0.04 -0.04 -0.04 7.59 7.77 1nrnR1 TRP 56 HZ2 -0.07 -0.00 -0.02 -0.04 7.44 7.31 1nrnR1 TRP 56 HZ3 0.05 0.01 -0.02 -0.04 7.13 7.12 1nrnR1 TRP 56 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07