============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 11 0.840 2.076 -3.595 -5.871 -99.200 -91.000 TYR 20 0.840 1.832 -5.924 9.678 -99.200 -91.000 TYR 31 0.840 -5.183 -1.372 1.580 -99.200 -91.000 PHE 37 1.000 -1.517 2.566 0.520 -99.200 -91.000 HIS 52 0.900 -1.156 6.039 9.755 -99.200 -91.000 PHE 53 1.000 4.418 5.733 3.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omuA4 LEU 1 HA -0.01 -0.05 0.13 -0.75 4.35 3.66 1omuA4 LEU 1 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 1omuA4 LEU 1 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1omuA4 LEU 1 HG -0.01 0.01 0.04 -0.04 1.64 1.64 1omuA4 LEU 1 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1omuA4 LEU 1 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1omuA4 ALA 2 H -0.02 0.07 -0.07 -0.55 8.40 7.83 1omuA4 ALA 2 HA -0.05 0.06 0.40 -0.75 4.34 3.99 1omuA4 ALA 2 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.30 1omuA4 ALA 3 H -0.02 0.09 0.04 -0.55 8.40 7.96 1omuA4 ALA 3 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1omuA4 ALA 3 HB3 -0.00 0.00 -0.13 -0.04 1.41 1.24 1omuA4 VAL 4 H 0.06 0.14 0.00 -0.55 8.24 7.89 1omuA4 VAL 4 HA 0.02 0.22 0.83 -0.75 4.13 4.45 1omuA4 VAL 4 HB 0.32 0.00 0.07 -0.04 2.12 2.47 1omuA4 VAL 4 HG13 0.06 0.05 -0.18 -0.04 0.97 0.86 1omuA4 VAL 4 HG23 0.08 0.01 0.05 -0.04 0.95 1.04 1omuA4 SER 5 H 0.19 0.32 -0.13 -0.55 8.46 8.30 1omuA4 SER 5 HA 0.24 0.01 0.50 -0.75 4.49 4.49 1omuA4 SER 5 HB2 0.10 0.11 -0.04 -0.04 3.95 4.07 1omuA4 SER 5 HB3 0.10 0.12 -0.02 -0.04 3.93 4.09 1omuA4 VAL 6 H 0.20 0.10 0.07 -0.55 8.24 8.06 1omuA4 VAL 6 HA 0.17 0.10 0.60 -0.75 4.13 4.24 1omuA4 VAL 6 HB 0.16 0.05 0.00 -0.04 2.12 2.29 1omuA4 VAL 6 HG13 0.10 0.00 0.09 -0.04 0.97 1.12 1omuA4 VAL 6 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 1omuA4 ASP 7 H 0.09 0.06 0.15 -0.55 8.40 8.16 1omuA4 ASP 7 HA 0.06 0.15 0.49 -0.75 4.63 4.57 1omuA4 ASP 7 HB2 0.07 0.05 0.13 -0.04 2.71 2.92 1omuA4 ASP 7 HB3 0.12 -0.04 0.01 -0.04 2.70 2.74 1omuA4 CYS 8 H 0.06 0.17 0.11 -0.55 8.50 8.29 1omuA4 CYS 8 HA 0.24 0.12 0.64 -0.75 4.58 4.82 1omuA4 CYS 8 HB2 -0.02 0.06 -0.04 -0.04 2.97 2.93 1omuA4 CYS 8 HB3 -0.01 0.04 0.14 -0.04 2.97 3.09 1omuA4 SER 9 H 0.12 0.09 0.04 -0.55 8.46 8.16 1omuA4 SER 9 HA 0.05 0.26 0.72 -0.75 4.49 4.76 1omuA4 SER 9 HB2 0.03 0.02 0.08 -0.04 3.95 4.05 1omuA4 SER 9 HB3 0.04 -0.05 0.07 -0.04 3.93 3.95 1omuA4 GLU 10 H 0.15 -0.04 -0.37 -0.55 8.60 7.80 1omuA4 GLU 10 HA -0.08 0.28 0.76 -0.75 4.29 4.49 1omuA4 GLU 10 HB2 -0.36 -0.04 0.04 -0.04 2.09 1.70 1omuA4 GLU 10 HB3 -0.16 0.05 0.08 -0.04 1.99 1.92 1omuA4 GLU 10 HG2 0.03 -0.12 -0.11 -0.04 2.34 2.10 1omuA4 GLU 10 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.22 1omuA4 TYR 11 H 0.10 0.29 -0.41 -0.55 8.29 7.72 1omuA4 TYR 11 HA -0.01 0.07 0.64 -0.75 4.56 4.50 1omuA4 TYR 11 HB2 -0.04 0.08 -0.07 -0.04 3.06 2.99 1omuA4 TYR 11 HB3 -0.04 0.03 -0.04 -0.04 2.98 2.88 1omuA4 TYR 11 HD2 -0.02 -0.20 -0.13 -0.04 7.15 6.76 1omuA4 TYR 11 HE2 0.01 -0.09 -0.06 -0.04 6.85 6.68 1omuA4 PRO 12 HA 0.32 -0.03 0.33 -0.51 4.44 4.55 1omuA4 PRO 12 HB2 0.07 0.09 -0.09 -0.04 2.28 2.30 1omuA4 PRO 12 HB3 0.07 0.00 0.06 -0.04 2.02 2.11 1omuA4 PRO 12 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 1omuA4 PRO 12 HG3 0.02 0.05 0.01 -0.04 2.03 2.08 1omuA4 PRO 12 HD2 0.02 0.07 0.18 -0.04 3.68 3.92 1omuA4 PRO 12 HD3 0.03 0.16 0.33 -0.04 3.65 4.14 1omuA4 LYS 13 H 0.19 0.04 0.13 -0.55 8.42 8.22 1omuA4 LYS 13 HA -0.05 0.26 0.79 -0.75 4.32 4.56 1omuA4 LYS 13 HB2 -0.03 -0.11 -0.03 -0.04 1.87 1.66 1omuA4 LYS 13 HB3 -0.13 0.09 0.12 -0.04 1.79 1.83 1omuA4 LYS 13 HG2 -0.58 0.06 0.10 -0.04 1.46 1.00 1omuA4 LYS 13 HG3 -0.30 -0.16 0.06 -0.04 1.46 1.02 1omuA4 LYS 13 HD2 -0.41 0.11 0.07 -0.04 1.69 1.42 1omuA4 LYS 13 HD3 -1.05 -0.11 0.00 -0.04 1.68 0.49 1omuA4 LYS 13 HE2 -0.13 -0.13 0.03 -0.04 2.99 2.71 1omuA4 LYS 13 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 1omuA4 PRO 14 HA 0.02 0.10 0.40 -0.51 4.44 4.46 1omuA4 PRO 14 HB2 0.01 0.01 0.13 -0.04 2.28 2.39 1omuA4 PRO 14 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1omuA4 PRO 14 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1omuA4 PRO 14 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 1omuA4 PRO 14 HD2 -0.03 0.11 0.19 -0.04 3.68 3.91 1omuA4 PRO 14 HD3 -0.02 0.24 0.23 -0.04 3.65 4.05 1omuA4 ALA 15 H 0.02 0.03 -0.84 -0.55 8.40 7.07 1omuA4 ALA 15 HA 0.04 -0.02 0.31 -0.75 4.34 3.91 1omuA4 ALA 15 HB3 0.02 0.01 -0.09 -0.04 1.41 1.30 1omuA4 CYS 16 H 0.05 0.19 0.16 -0.55 8.50 8.36 1omuA4 CYS 16 HA 0.04 0.22 0.92 -0.75 4.58 5.00 1omuA4 CYS 16 HB2 0.11 -0.06 -0.06 -0.04 2.97 2.92 1omuA4 CYS 16 HB3 0.09 0.07 -0.07 -0.04 2.97 3.01 1omuA4 THR 17 H 0.05 0.03 0.10 -0.55 8.28 7.91 1omuA4 THR 17 HA 0.03 0.16 0.37 -0.75 4.39 4.20 1omuA4 THR 17 HB 0.04 -0.02 0.24 -0.04 4.32 4.54 1omuA4 THR 17 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 1omuA4 LEU 18 H 0.05 0.02 0.17 -0.55 8.37 8.07 1omuA4 LEU 18 HA 0.06 0.22 0.79 -0.75 4.35 4.67 1omuA4 LEU 18 HB2 0.03 0.03 0.16 -0.04 1.64 1.82 1omuA4 LEU 18 HB3 0.03 0.08 -0.10 -0.04 1.64 1.61 1omuA4 LEU 18 HG 0.04 -0.04 -0.12 -0.04 1.64 1.48 1omuA4 LEU 18 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1omuA4 LEU 18 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.80 1omuA4 GLU 19 H 0.07 -0.14 0.09 -0.55 8.60 8.07 1omuA4 GLU 19 HA 0.08 0.12 0.35 -0.75 4.29 4.09 1omuA4 GLU 19 HB2 0.08 -0.08 -0.02 -0.04 2.09 2.04 1omuA4 GLU 19 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 1omuA4 GLU 19 HG2 0.06 -0.14 0.13 -0.04 2.34 2.35 1omuA4 GLU 19 HG3 0.05 0.08 0.06 -0.04 2.34 2.49 1omuA4 TYR 20 H 0.15 0.13 0.06 -0.55 8.29 8.08 1omuA4 TYR 20 HA 0.04 0.21 0.82 -0.75 4.56 4.87 1omuA4 TYR 20 HB2 0.02 0.05 -0.12 -0.04 3.06 2.97 1omuA4 TYR 20 HB3 0.02 -0.03 0.22 -0.04 2.98 3.16 1omuA4 TYR 20 HD2 0.03 0.01 0.05 -0.04 7.15 7.19 1omuA4 TYR 20 HE2 0.02 -0.09 0.02 -0.04 6.85 6.76 1omuA4 ARG 21 H -0.02 0.05 -0.03 -0.55 8.46 7.91 1omuA4 ARG 21 HA -0.11 0.28 0.88 -0.75 4.34 4.63 1omuA4 ARG 21 HB2 0.01 -0.41 0.24 -0.04 1.90 1.69 1omuA4 ARG 21 HB3 0.01 0.10 0.06 -0.04 1.80 1.93 1omuA4 ARG 21 HG2 0.04 -0.15 -0.28 -0.04 1.67 1.23 1omuA4 ARG 21 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.62 1omuA4 ARG 21 HD2 0.01 0.20 -0.09 -0.04 3.22 3.30 1omuA4 ARG 21 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1omuA4 PRO 22 HA -0.25 0.51 0.25 -0.51 4.44 4.45 1omuA4 PRO 22 HB2 -0.21 -0.06 -0.37 -0.04 2.28 1.60 1omuA4 PRO 22 HB3 -0.56 0.06 -0.07 -0.04 2.02 1.40 1omuA4 PRO 22 HG2 -0.23 -0.14 0.07 -0.04 2.03 1.69 1omuA4 PRO 22 HG3 -0.69 0.05 0.01 -0.04 2.03 1.36 1omuA4 PRO 22 HD2 -0.27 0.12 0.12 -0.04 3.68 3.61 1omuA4 PRO 22 HD3 -1.05 0.09 -0.62 -0.04 3.65 2.03 1omuA4 LEU 23 H -0.14 0.33 0.17 -0.55 8.37 8.19 1omuA4 LEU 23 HA -0.48 -0.03 0.98 -0.75 4.35 4.07 1omuA4 LEU 23 HB2 -1.07 -0.07 0.11 -0.04 1.64 0.56 1omuA4 LEU 23 HB3 -1.22 0.01 -0.06 -0.04 1.64 0.33 1omuA4 LEU 23 HG -0.19 0.30 -0.13 -0.04 1.64 1.58 1omuA4 LEU 23 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1omuA4 LEU 23 HD23 -0.15 -0.02 -0.18 -0.04 0.89 0.50 1omuA4 CYS 24 H -0.63 0.51 0.29 -0.55 8.50 8.13 1omuA4 CYS 24 HA -0.13 0.03 0.42 -0.75 4.58 4.14 1omuA4 CYS 24 HB2 -1.40 0.16 0.15 -0.04 2.97 1.83 1omuA4 CYS 24 HB3 -0.16 -0.01 -0.04 -0.04 2.97 2.72 1omuA4 GLY 25 H 0.13 0.54 0.24 -0.55 8.43 8.80 1omuA4 GLY 25 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 1omuA4 GLY 25 HA3 0.29 0.01 0.43 -0.51 4.01 4.23 1omuA4 SER 26 H 0.09 0.44 0.34 -0.55 8.46 8.79 1omuA4 SER 26 HA 0.02 0.16 0.39 -0.75 4.49 4.31 1omuA4 SER 26 HB2 0.03 0.15 -0.35 -0.04 3.95 3.75 1omuA4 SER 26 HB3 0.03 -0.05 0.01 -0.04 3.93 3.88 1omuA4 ASP 27 H 0.07 -0.04 -0.15 -0.55 8.40 7.73 1omuA4 ASP 27 HA 0.03 0.26 0.70 -0.75 4.63 4.86 1omuA4 ASP 27 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 1omuA4 ASP 27 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 1omuA4 ASN 28 H 0.04 0.09 -0.60 -0.55 8.53 7.52 1omuA4 ASN 28 HA 0.05 0.05 0.11 -0.75 4.76 4.21 1omuA4 ASN 28 HB2 0.03 0.01 -0.34 -0.04 2.88 2.54 1omuA4 ASN 28 HB3 0.02 0.18 0.41 -0.04 2.79 3.36 1omuA4 ASN 28 HD21 0.07 0.01 -0.04 -0.04 7.03 7.04 1omuA4 ASN 28 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 1omuA4 LYS 29 H 0.07 -0.07 -0.14 -0.55 8.42 7.73 1omuA4 LYS 29 HA -0.04 0.23 0.82 -0.75 4.32 4.58 1omuA4 LYS 29 HB2 0.05 0.04 -0.08 -0.04 1.87 1.83 1omuA4 LYS 29 HB3 0.22 -0.08 0.12 -0.04 1.79 2.02 1omuA4 LYS 29 HG2 -0.53 0.03 -0.23 -0.04 1.46 0.68 1omuA4 LYS 29 HG3 -0.14 0.06 -0.02 -0.04 1.46 1.32 1omuA4 LYS 29 HD2 0.10 -0.04 -0.04 -0.04 1.69 1.66 1omuA4 LYS 29 HD3 -0.21 0.01 -0.07 -0.04 1.68 1.37 1omuA4 LYS 29 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1omuA4 LYS 29 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1omuA4 THR 30 H -0.06 0.24 0.06 -0.55 8.28 7.97 1omuA4 THR 30 HA -0.03 0.10 0.34 -0.75 4.39 4.04 1omuA4 THR 30 HB -0.03 0.03 0.10 -0.04 4.32 4.38 1omuA4 THR 30 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.90 1omuA4 TYR 31 H 0.15 0.42 0.10 -0.55 8.29 8.41 1omuA4 TYR 31 HA 0.04 0.14 0.72 -0.75 4.56 4.71 1omuA4 TYR 31 HB2 0.13 0.08 0.18 -0.04 3.06 3.41 1omuA4 TYR 31 HB3 0.09 -0.19 -0.19 -0.04 2.98 2.65 1omuA4 TYR 31 HD2 0.14 0.02 -0.12 -0.04 7.15 7.14 1omuA4 TYR 31 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.78 1omuA4 GLY 32 H 0.10 0.19 0.08 -0.55 8.43 8.26 1omuA4 GLY 32 HA2 0.28 0.08 0.25 -0.51 4.01 4.11 1omuA4 GLY 32 HA3 0.20 0.03 0.30 -0.51 4.01 4.03 1omuA4 ASN 33 H 0.14 -0.05 -0.23 -0.55 8.53 7.84 1omuA4 ASN 33 HA -0.04 0.35 0.38 -0.75 4.76 4.70 1omuA4 ASN 33 HB2 0.07 -0.13 0.09 -0.04 2.88 2.87 1omuA4 ASN 33 HB3 0.12 0.24 -0.33 -0.04 2.79 2.78 1omuA4 ASN 33 HD21 0.11 0.09 -0.29 -0.04 7.03 6.89 1omuA4 ASN 33 HD22 0.11 0.03 -0.20 -0.04 7.74 7.64 1omuA4 LYS 34 H 0.06 0.13 0.13 -0.55 8.42 8.19 1omuA4 LYS 34 HA 0.06 0.14 0.42 -0.75 4.32 4.19 1omuA4 LYS 34 HB2 0.10 0.06 0.02 -0.04 1.87 2.02 1omuA4 LYS 34 HB3 0.08 0.09 0.13 -0.04 1.79 2.04 1omuA4 LYS 34 HG2 0.08 0.03 0.11 -0.04 1.46 1.63 1omuA4 LYS 34 HG3 0.12 -0.29 0.11 -0.04 1.46 1.36 1omuA4 LYS 34 HD2 0.11 0.06 0.00 -0.04 1.69 1.82 1omuA4 LYS 34 HD3 0.09 0.02 0.01 -0.04 1.68 1.76 1omuA4 LYS 34 HE2 0.18 -0.12 -0.03 -0.04 2.99 2.98 1omuA4 LYS 34 HE3 0.29 0.05 -0.13 -0.04 2.99 3.16 1omuA4 CYS 35 H 0.13 0.04 -0.23 -0.55 8.50 7.89 1omuA4 CYS 35 HA 0.27 0.16 0.40 -0.75 4.58 4.65 1omuA4 CYS 35 HB2 0.17 -0.09 0.06 -0.04 2.97 3.07 1omuA4 CYS 35 HB3 0.23 0.10 -0.10 -0.04 2.97 3.17 1omuA4 ASN 36 H 0.13 0.03 -0.15 -0.55 8.53 8.00 1omuA4 ASN 36 HA 0.13 0.11 0.34 -0.75 4.76 4.59 1omuA4 ASN 36 HB2 0.23 -0.15 0.02 -0.04 2.88 2.95 1omuA4 ASN 36 HB3 0.38 0.08 0.04 -0.04 2.79 3.26 1omuA4 ASN 36 HD21 0.14 -0.18 0.01 -0.04 7.03 6.96 1omuA4 ASN 36 HD22 0.11 0.14 -0.00 -0.04 7.74 7.95 1omuA4 PHE 37 H 0.10 0.42 -0.44 -0.55 8.34 7.87 1omuA4 PHE 37 HA -1.41 0.06 0.45 -0.75 4.62 2.96 1omuA4 PHE 37 HB2 -0.16 0.06 0.13 -0.04 3.15 3.13 1omuA4 PHE 37 HB3 -0.26 0.07 0.10 -0.04 3.06 2.93 1omuA4 PHE 37 HD2 -0.34 0.04 -0.01 -0.04 7.28 6.92 1omuA4 PHE 37 HE2 -0.20 -0.08 -0.06 -0.04 7.38 7.01 1omuA4 PHE 37 HZ -0.21 -0.02 -0.37 -0.04 7.32 6.68 1omuA4 CYS 38 H -0.32 0.48 -0.17 -0.55 8.50 7.95 1omuA4 CYS 38 HA -0.64 0.03 0.52 -0.75 4.58 3.74 1omuA4 CYS 38 HB2 -0.72 0.09 0.14 -0.04 2.97 2.44 1omuA4 CYS 38 HB3 -1.85 0.04 0.16 -0.04 2.97 1.27 1omuA4 ASN 39 H -0.32 0.43 -0.40 -0.55 8.53 7.71 1omuA4 ASN 39 HA -0.06 -0.00 0.43 -0.75 4.76 4.37 1omuA4 ASN 39 HB2 0.00 0.20 0.13 -0.04 2.88 3.17 1omuA4 ASN 39 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 1omuA4 ASN 39 HD21 0.09 0.03 -0.02 -0.04 7.03 7.09 1omuA4 ASN 39 HD22 0.12 -0.02 -0.09 -0.04 7.74 7.70 1omuA4 ALA 40 H -0.56 0.34 -0.62 -0.55 8.40 7.01 1omuA4 ALA 40 HA -0.15 0.12 0.58 -0.75 4.34 4.14 1omuA4 ALA 40 HB3 -0.55 0.05 0.08 -0.04 1.41 0.96 1omuA4 VAL 41 H -0.60 0.30 -0.01 -0.55 8.24 7.37 1omuA4 VAL 41 HA -0.27 -0.03 0.43 -0.75 4.13 3.50 1omuA4 VAL 41 HB -0.36 0.06 0.13 -0.04 2.12 1.92 1omuA4 VAL 41 HG13 -0.15 -0.01 0.01 -0.04 0.97 0.77 1omuA4 VAL 41 HG23 -0.70 0.06 0.01 -0.04 0.95 0.29 1omuA4 VAL 42 H -0.21 0.40 -0.46 -0.55 8.24 7.42 1omuA4 VAL 42 HA -0.06 0.14 0.64 -0.75 4.13 4.10 1omuA4 VAL 42 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 1omuA4 VAL 42 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 1omuA4 VAL 42 HG23 -0.04 -0.06 0.00 -0.04 0.95 0.82 1omuA4 GLU 43 H -0.10 0.26 -0.29 -0.55 8.60 7.91 1omuA4 GLU 43 HA -0.03 0.13 0.69 -0.75 4.29 4.33 1omuA4 GLU 43 HB2 -0.03 0.26 0.23 -0.04 2.09 2.51 1omuA4 GLU 43 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 1omuA4 GLU 43 HG2 -0.01 -0.03 0.16 -0.04 2.34 2.41 1omuA4 GLU 43 HG3 -0.01 0.00 0.10 -0.04 2.34 2.40 1omuA4 SER 44 H -0.08 0.07 -0.77 -0.55 8.46 7.13 1omuA4 SER 44 HA -0.04 0.23 0.84 -0.75 4.49 4.77 1omuA4 SER 44 HB2 -0.07 0.04 -0.02 -0.04 3.95 3.85 1omuA4 SER 44 HB3 -0.11 0.01 0.12 -0.04 3.93 3.91 1omuA4 ASN 45 H -0.04 0.27 -0.25 -0.55 8.53 7.97 1omuA4 ASN 45 HA -0.03 0.06 0.30 -0.75 4.76 4.34 1omuA4 ASN 45 HB2 -0.03 0.23 -0.07 -0.04 2.88 2.98 1omuA4 ASN 45 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.89 1omuA4 ASN 45 HD21 -0.02 -0.06 -0.48 -0.04 7.03 6.42 1omuA4 ASN 45 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.58 1omuA4 GLY 46 H -0.07 0.06 -0.41 -0.55 8.43 7.47 1omuA4 GLY 46 HA2 -0.09 0.08 0.43 -0.51 4.01 3.92 1omuA4 GLY 46 HA3 -0.05 -0.00 0.41 -0.51 4.01 3.86 1omuA4 THR 47 H -0.06 0.33 -0.36 -0.55 8.28 7.64 1omuA4 THR 47 HA -0.03 0.17 0.76 -0.75 4.39 4.54 1omuA4 THR 47 HB -0.02 -0.08 0.11 -0.04 4.32 4.29 1omuA4 THR 47 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1omuA4 LEU 48 H -0.10 -0.00 -0.12 -0.55 8.37 7.61 1omuA4 LEU 48 HA -0.05 0.06 0.57 -0.75 4.35 4.17 1omuA4 LEU 48 HB2 -0.12 0.04 -0.01 -0.04 1.64 1.51 1omuA4 LEU 48 HB3 -0.22 -0.05 -0.03 -0.04 1.64 1.30 1omuA4 LEU 48 HG -0.10 0.12 -0.51 -0.04 1.64 1.11 1omuA4 LEU 48 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1omuA4 LEU 48 HD23 -0.84 -0.03 -0.21 -0.04 0.89 -0.24 1omuA4 THR 49 H 0.00 0.15 0.25 -0.55 8.28 8.13 1omuA4 THR 49 HA 0.05 0.18 0.87 -0.75 4.39 4.73 1omuA4 THR 49 HB 0.03 0.01 0.11 -0.04 4.32 4.43 1omuA4 THR 49 HG23 0.00 0.01 -0.17 -0.04 1.22 1.03 1omuA4 LEU 50 H 0.05 0.17 0.08 -0.55 8.37 8.13 1omuA4 LEU 50 HA 0.04 -0.16 0.80 -0.75 4.35 4.28 1omuA4 LEU 50 HB2 -0.63 0.07 -0.19 -0.04 1.64 0.85 1omuA4 LEU 50 HB3 -0.22 -0.04 -0.10 -0.04 1.64 1.24 1omuA4 LEU 50 HG -0.32 0.12 -0.62 -0.04 1.64 0.78 1omuA4 LEU 50 HD13 -1.04 -0.07 -0.37 -0.04 0.93 -0.59 1omuA4 LEU 50 HD23 -0.88 0.01 -0.22 -0.04 0.89 -0.24 1omuA4 SER 51 H -0.24 0.58 0.09 -0.55 8.46 8.35 1omuA4 SER 51 HA 0.01 0.16 0.87 -0.75 4.49 4.77 1omuA4 SER 51 HB2 0.12 -0.05 0.01 -0.04 3.95 3.99 1omuA4 SER 51 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1omuA4 HIS 52 H -0.38 0.33 0.22 -0.55 8.41 8.03 1omuA4 HIS 52 HA 0.04 0.12 0.65 -0.75 4.63 4.68 1omuA4 HIS 52 HB2 0.02 0.04 -0.06 -0.04 3.26 3.21 1omuA4 HIS 52 HB3 -0.01 0.08 -0.23 -0.04 3.20 3.00 1omuA4 HIS 52 HD2 -0.02 0.07 -0.62 -0.04 6.97 6.36 1omuA4 HIS 52 HE1 -0.03 -0.08 -0.12 -0.04 7.75 7.48 1omuA4 PHE 53 H 0.39 0.17 0.06 -0.55 8.34 8.41 1omuA4 PHE 53 HA -0.26 -0.03 0.55 -0.75 4.62 4.12 1omuA4 PHE 53 HB2 -0.05 0.02 0.17 -0.04 3.15 3.24 1omuA4 PHE 53 HB3 -0.10 0.02 -0.03 -0.04 3.06 2.91 1omuA4 PHE 53 HD2 -0.09 -0.00 -0.05 -0.04 7.28 7.09 1omuA4 PHE 53 HE2 -0.07 0.00 -0.20 -0.04 7.38 7.07 1omuA4 PHE 53 HZ -0.05 -0.09 -0.48 -0.04 7.32 6.66 1omuA4 GLY 54 H -0.24 0.15 0.55 -0.55 8.43 8.35 1omuA4 GLY 54 HA2 -0.05 -0.06 0.37 -0.51 4.01 3.76 1omuA4 GLY 54 HA3 0.09 0.11 0.71 -0.51 4.01 4.40 1omuA4 LYS 55 H 0.02 0.10 0.14 -0.55 8.42 8.13 1omuA4 LYS 55 HA -0.00 0.04 0.50 -0.75 4.32 4.10 1omuA4 LYS 55 HB2 0.07 0.01 -0.07 -0.04 1.87 1.84 1omuA4 LYS 55 HB3 0.06 0.00 0.04 -0.04 1.79 1.85 1omuA4 LYS 55 HG2 -0.02 -0.01 0.11 -0.04 1.46 1.50 1omuA4 LYS 55 HG3 0.06 0.02 0.11 -0.04 1.46 1.61 1omuA4 LYS 55 HD2 0.14 0.00 -0.00 -0.04 1.69 1.79 1omuA4 LYS 55 HD3 0.34 0.01 0.01 -0.04 1.68 2.00 1omuA4 LYS 55 HE2 0.10 0.00 0.02 -0.04 2.99 3.07 1omuA4 LYS 55 HE3 0.19 0.01 0.02 -0.04 2.99 3.16 1omuA4 CYS 56 H 0.08 0.09 0.01 -0.55 8.50 8.13 1omuA4 CYS 56 HA 0.27 0.13 0.13 -0.75 4.58 4.36 1omuA4 CYS 56 HB2 0.06 -0.01 0.06 -0.04 2.97 3.03 1omuA4 CYS 56 HB3 0.07 0.06 0.03 -0.04 2.97 3.09