============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 3.436 3.917 -1.041 -99.200 -91.000 TYR 7 0.840 14.142 16.333 -1.042 -99.200 -91.000 PHE 9 1.000 15.494 12.859 11.482 -99.200 -91.000 TYR 30 0.840 -1.396 4.625 2.223 -99.200 -91.000 HIS 32 0.900 -9.546 8.351 10.584 -99.200 -91.000 TRP 36 1.040 2.284 14.921 8.060 -99.200 -91.000 TRP6 36 1.020 4.497 14.739 8.825 -99.200 -91.000 TRP 47 1.040 2.534 10.186 12.946 -99.200 -91.000 TRP6 47 1.020 0.890 9.786 11.317 -99.200 -91.000 TYR 52 0.840 10.508 16.134 4.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA3 SER 64 H 0.33 0.47 0.16 -0.55 8.46 8.87 1awoA3 SER 64 HA 0.01 -0.05 0.13 -0.75 4.49 3.83 1awoA3 SER 64 HB2 0.15 0.00 0.00 -0.04 3.95 4.07 1awoA3 SER 64 HB3 -0.31 -0.02 -0.13 -0.04 3.93 3.43 1awoA3 LEU 65 H -0.40 0.12 0.04 -0.55 8.37 7.59 1awoA3 LEU 65 HA -0.01 0.26 0.98 -0.75 4.35 4.82 1awoA3 LEU 65 HB2 -0.14 -0.06 0.16 -0.04 1.64 1.57 1awoA3 LEU 65 HB3 -0.07 0.06 0.03 -0.04 1.64 1.63 1awoA3 LEU 65 HG -0.04 0.01 -0.02 -0.04 1.64 1.55 1awoA3 LEU 65 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 1awoA3 LEU 65 HD23 -0.04 0.00 -0.18 -0.04 0.89 0.64 1awoA3 PHE 66 H 0.33 0.26 0.14 -0.55 8.34 8.51 1awoA3 PHE 66 HA 0.02 0.03 0.99 -0.75 4.62 4.91 1awoA3 PHE 66 HB2 0.02 -0.27 -0.05 -0.04 3.15 2.81 1awoA3 PHE 66 HB3 0.04 0.26 -0.33 -0.04 3.06 2.99 1awoA3 PHE 66 HD2 0.04 0.12 -0.20 -0.04 7.28 7.19 1awoA3 PHE 66 HE2 0.10 0.10 -0.15 -0.04 7.38 7.39 1awoA3 PHE 66 HZ 0.30 0.05 -0.12 -0.04 7.32 7.51 1awoA3 VAL 67 H 0.15 0.82 0.34 -0.55 8.24 9.00 1awoA3 VAL 67 HA 0.08 0.35 1.07 -0.75 4.13 4.87 1awoA3 VAL 67 HB 0.03 0.07 -0.01 -0.04 2.12 2.17 1awoA3 VAL 67 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1awoA3 VAL 67 HG23 0.03 -0.03 -0.09 -0.04 0.95 0.82 1awoA3 ALA 68 H 0.05 0.26 0.28 -0.55 8.40 8.44 1awoA3 ALA 68 HA 0.07 -0.04 0.62 -0.75 4.34 4.24 1awoA3 ALA 68 HB3 0.07 0.03 0.03 -0.04 1.41 1.49 1awoA3 LEU 69 H 0.07 0.42 0.47 -0.55 8.37 8.78 1awoA3 LEU 69 HA -0.05 0.11 0.78 -0.75 4.35 4.44 1awoA3 LEU 69 HB2 0.07 0.02 0.09 -0.04 1.64 1.77 1awoA3 LEU 69 HB3 0.05 -0.01 0.05 -0.04 1.64 1.69 1awoA3 LEU 69 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1awoA3 LEU 69 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1awoA3 LEU 69 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1awoA3 TYR 70 H 0.11 0.37 0.29 -0.55 8.29 8.50 1awoA3 TYR 70 HA -0.09 0.13 0.88 -0.75 4.56 4.73 1awoA3 TYR 70 HB2 -0.50 0.04 0.20 -0.04 3.06 2.75 1awoA3 TYR 70 HB3 -0.38 0.05 0.10 -0.04 2.98 2.70 1awoA3 TYR 70 HD2 -0.18 -0.01 0.04 -0.04 7.15 6.96 1awoA3 TYR 70 HE2 -0.09 -0.00 -0.00 -0.04 6.85 6.72 1awoA3 ASP 71 H 0.11 0.07 0.14 -0.55 8.40 8.17 1awoA3 ASP 71 HA 0.14 0.08 0.39 -0.75 4.63 4.48 1awoA3 ASP 71 HB2 0.16 0.02 0.30 -0.04 2.71 3.15 1awoA3 ASP 71 HB3 0.08 -0.07 0.18 -0.04 2.70 2.85 1awoA3 PHE 72 H 0.37 0.33 0.26 -0.55 8.34 8.74 1awoA3 PHE 72 HA 0.24 0.20 0.83 -0.75 4.62 5.13 1awoA3 PHE 72 HB2 0.13 0.11 0.13 -0.04 3.15 3.47 1awoA3 PHE 72 HB3 0.10 0.19 0.27 -0.04 3.06 3.58 1awoA3 PHE 72 HD2 0.08 0.14 -0.06 -0.04 7.28 7.40 1awoA3 PHE 72 HE2 0.06 0.01 -0.20 -0.04 7.38 7.20 1awoA3 PHE 72 HZ 0.05 0.04 -0.06 -0.04 7.32 7.30 1awoA3 VAL 73 H -0.10 0.22 0.08 -0.55 8.24 7.88 1awoA3 VAL 73 HA -0.67 0.15 0.85 -0.75 4.13 3.70 1awoA3 VAL 73 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1awoA3 VAL 73 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.64 1awoA3 VAL 73 HG23 -0.02 0.08 -0.28 -0.04 0.95 0.70 1awoA3 ALA 74 H -0.80 0.17 0.02 -0.55 8.40 7.25 1awoA3 ALA 74 HA 0.22 -0.04 0.29 -0.75 4.34 4.05 1awoA3 ALA 74 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 1awoA3 SER 75 H 0.09 0.14 0.24 -0.55 8.46 8.39 1awoA3 SER 75 HA 0.01 0.08 0.74 -0.75 4.49 4.57 1awoA3 SER 75 HB2 -0.02 0.08 -0.25 -0.04 3.95 3.72 1awoA3 SER 75 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 1awoA3 GLY 76 H 0.01 0.21 0.10 -0.55 8.43 8.20 1awoA3 GLY 76 HA2 -0.04 0.06 0.30 -0.51 4.01 3.83 1awoA3 GLY 76 HA3 -0.03 0.20 0.83 -0.51 4.01 4.50 1awoA3 ASP 77 H -0.04 0.21 0.03 -0.55 8.40 8.04 1awoA3 ASP 77 HA 0.01 0.24 0.96 -0.75 4.63 5.08 1awoA3 ASP 77 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1awoA3 ASP 77 HB3 -0.03 0.02 0.21 -0.04 2.70 2.87 1awoA3 ASN 78 H 0.04 0.02 -0.33 -0.55 8.53 7.71 1awoA3 ASN 78 HA 0.05 0.11 0.30 -0.75 4.76 4.47 1awoA3 ASN 78 HB2 0.00 -0.07 -0.42 -0.04 2.88 2.35 1awoA3 ASN 78 HB3 0.14 -0.06 0.21 -0.04 2.79 3.04 1awoA3 ASN 78 HD21 0.03 -0.09 0.11 -0.04 7.03 7.04 1awoA3 ASN 78 HD22 0.02 0.46 0.39 -0.04 7.74 8.58 1awoA3 THR 79 H 0.09 0.07 0.03 -0.55 8.28 7.92 1awoA3 THR 79 HA 0.19 0.20 0.87 -0.75 4.39 4.89 1awoA3 THR 79 HB 0.15 -0.06 -0.14 -0.04 4.32 4.22 1awoA3 THR 79 HG23 0.38 -0.04 -0.28 -0.04 1.22 1.24 1awoA3 LEU 80 H 0.14 0.27 0.07 -0.55 8.37 8.31 1awoA3 LEU 80 HA -0.10 0.16 0.80 -0.75 4.35 4.46 1awoA3 LEU 80 HB2 0.01 -0.03 -0.33 -0.04 1.64 1.24 1awoA3 LEU 80 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.46 1awoA3 LEU 80 HG -0.06 0.06 -0.09 -0.04 1.64 1.51 1awoA3 LEU 80 HD13 -0.04 -0.01 -0.52 -0.04 0.93 0.32 1awoA3 LEU 80 HD23 -0.13 -0.00 -0.36 -0.04 0.89 0.36 1awoA3 SER 81 H -0.39 0.18 0.02 -0.55 8.46 7.72 1awoA3 SER 81 HA -4.07 0.01 0.44 -0.75 4.49 0.11 1awoA3 SER 81 HB2 -0.30 0.03 0.13 -0.04 3.95 3.76 1awoA3 SER 81 HB3 -0.35 0.05 -0.02 -0.04 3.93 3.57 1awoA3 ILE 82 H -0.59 0.19 0.26 -0.55 8.25 7.56 1awoA3 ILE 82 HA -0.09 0.17 0.79 -0.75 4.18 4.31 1awoA3 ILE 82 HB 0.04 0.06 -0.17 -0.04 1.89 1.79 1awoA3 ILE 82 HG12 -0.15 -0.07 -0.69 -0.04 1.49 0.54 1awoA3 ILE 82 HG13 -0.05 0.03 0.01 -0.04 1.21 1.15 1awoA3 ILE 82 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.77 1awoA3 ILE 82 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.71 1awoA3 THR 83 H 0.03 0.20 0.12 -0.55 8.28 8.09 1awoA3 THR 83 HA 0.13 0.07 0.98 -0.75 4.39 4.81 1awoA3 THR 83 HB 0.04 0.13 -0.01 -0.04 4.32 4.44 1awoA3 THR 83 HG23 0.06 0.00 0.02 -0.04 1.22 1.27 1awoA3 LYS 84 H 0.06 0.03 0.08 -0.55 8.42 8.04 1awoA3 LYS 84 HA 0.04 0.15 0.15 -0.75 4.32 3.90 1awoA3 LYS 84 HB2 -0.02 0.20 -0.03 -0.04 1.87 1.97 1awoA3 LYS 84 HB3 0.02 -0.11 -0.06 -0.04 1.79 1.60 1awoA3 LYS 84 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 1awoA3 LYS 84 HG3 -0.01 0.08 -0.36 -0.04 1.46 1.13 1awoA3 LYS 84 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.61 1awoA3 LYS 84 HD3 -0.09 0.15 0.06 -0.04 1.68 1.76 1awoA3 LYS 84 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 1awoA3 LYS 84 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1awoA3 GLY 85 H -0.01 0.25 0.10 -0.55 8.43 8.23 1awoA3 GLY 85 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 1awoA3 GLY 85 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 1awoA3 GLU 86 H 0.02 0.04 -0.47 -0.55 8.60 7.64 1awoA3 GLU 86 HA 0.01 0.18 0.95 -0.75 4.29 4.67 1awoA3 GLU 86 HB2 0.02 0.27 -0.11 -0.04 2.09 2.23 1awoA3 GLU 86 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.93 1awoA3 GLU 86 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1awoA3 GLU 86 HG3 0.01 -0.05 0.19 -0.04 2.34 2.45 1awoA3 LYS 87 H 0.01 0.13 0.11 -0.55 8.42 8.11 1awoA3 LYS 87 HA 0.01 0.11 0.47 -0.75 4.32 4.15 1awoA3 LYS 87 HB2 0.00 -0.03 0.22 -0.04 1.87 2.02 1awoA3 LYS 87 HB3 0.00 -0.02 0.23 -0.04 1.79 1.96 1awoA3 LYS 87 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1awoA3 LYS 87 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1awoA3 LYS 87 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1awoA3 LYS 87 HD3 0.01 0.03 -0.03 -0.04 1.68 1.66 1awoA3 LYS 87 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1awoA3 LYS 87 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1awoA3 LEU 88 H 0.03 0.49 0.31 -0.55 8.37 8.65 1awoA3 LEU 88 HA 0.02 0.20 0.90 -0.75 4.35 4.72 1awoA3 LEU 88 HB2 0.03 -0.01 -0.29 -0.04 1.64 1.34 1awoA3 LEU 88 HB3 0.05 -0.11 0.12 -0.04 1.64 1.65 1awoA3 LEU 88 HG 0.03 0.03 -0.12 -0.04 1.64 1.54 1awoA3 LEU 88 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 1awoA3 LEU 88 HD23 0.04 -0.00 -0.36 -0.04 0.89 0.53 1awoA3 ARG 89 H 0.02 0.32 0.10 -0.55 8.46 8.35 1awoA3 ARG 89 HA 0.11 0.22 0.82 -0.75 4.34 4.73 1awoA3 ARG 89 HB2 0.06 -0.02 0.01 -0.04 1.90 1.91 1awoA3 ARG 89 HB3 0.14 -0.10 0.21 -0.04 1.80 2.01 1awoA3 ARG 89 HG2 0.05 -0.03 -0.68 -0.04 1.67 0.97 1awoA3 ARG 89 HG3 0.03 -0.08 -0.15 -0.04 1.67 1.43 1awoA3 ARG 89 HD2 0.05 -0.09 0.01 -0.04 3.22 3.15 1awoA3 ARG 89 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 1awoA3 VAL 90 H 0.13 0.06 0.01 -0.55 8.24 7.89 1awoA3 VAL 90 HA -0.14 0.05 0.44 -0.75 4.13 3.72 1awoA3 VAL 90 HB -0.93 -0.04 -0.06 -0.04 2.12 1.04 1awoA3 VAL 90 HG13 -0.61 0.01 -0.26 -0.04 0.97 0.07 1awoA3 VAL 90 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.46 1awoA3 LEU 91 H -0.21 0.35 0.37 -0.55 8.37 8.33 1awoA3 LEU 91 HA -0.06 0.22 0.97 -0.75 4.35 4.73 1awoA3 LEU 91 HB2 -0.12 -0.03 0.12 -0.04 1.64 1.57 1awoA3 LEU 91 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1awoA3 LEU 91 HG -0.03 0.06 -0.07 -0.04 1.64 1.55 1awoA3 LEU 91 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 1awoA3 LEU 91 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1awoA3 GLY 92 H -0.31 0.44 0.34 -0.55 8.43 8.35 1awoA3 GLY 92 HA2 -0.47 0.17 0.71 -0.51 4.01 3.92 1awoA3 GLY 92 HA3 -0.19 0.03 0.31 -0.51 4.01 3.65 1awoA3 TYR 93 H 0.11 0.25 0.20 -0.55 8.29 8.30 1awoA3 TYR 93 HA 0.08 0.01 1.13 -0.75 4.56 5.02 1awoA3 TYR 93 HB2 0.07 0.15 0.03 -0.04 3.06 3.26 1awoA3 TYR 93 HB3 0.05 0.02 0.07 -0.04 2.98 3.09 1awoA3 TYR 93 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 1awoA3 TYR 93 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.59 1awoA3 ASN 94 H 0.36 0.32 0.37 -0.55 8.53 9.04 1awoA3 ASN 94 HA 0.25 0.04 0.46 -0.75 4.76 4.76 1awoA3 ASN 94 HB2 0.40 -0.06 0.14 -0.04 2.88 3.32 1awoA3 ASN 94 HB3 0.63 0.08 0.15 -0.04 2.79 3.61 1awoA3 ASN 94 HD21 0.31 0.59 0.28 -0.04 7.03 8.16 1awoA3 ASN 94 HD22 0.17 -0.32 -0.15 -0.04 7.74 7.40 1awoA3 HIS 95 H 0.19 0.03 0.16 -0.55 8.41 8.25 1awoA3 HIS 95 HA 0.08 0.07 0.38 -0.75 4.63 4.41 1awoA3 HIS 95 HB2 0.07 -0.09 0.22 -0.04 3.26 3.42 1awoA3 HIS 95 HB3 0.05 0.03 0.09 -0.04 3.20 3.32 1awoA3 HIS 95 HD2 0.07 0.04 0.06 -0.04 6.97 7.10 1awoA3 HIS 95 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 1awoA3 ASN 96 H 0.19 -0.04 0.00 -0.55 8.53 8.14 1awoA3 ASN 96 HA 0.08 0.14 0.41 -0.75 4.76 4.63 1awoA3 ASN 96 HB2 0.07 -0.04 0.05 -0.04 2.88 2.92 1awoA3 ASN 96 HB3 0.07 0.04 0.08 -0.04 2.79 2.95 1awoA3 ASN 96 HD21 0.07 0.06 -0.17 -0.04 7.03 6.95 1awoA3 ASN 96 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.68 1awoA3 GLY 97 H 0.06 0.13 0.05 -0.55 8.43 8.13 1awoA3 GLY 97 HA2 0.09 0.23 0.70 -0.51 4.01 4.53 1awoA3 GLY 97 HA3 0.04 0.04 0.37 -0.51 4.01 3.94 1awoA3 GLU 98 H 0.15 0.23 -0.24 -0.55 8.60 8.20 1awoA3 GLU 98 HA 0.09 0.25 1.02 -0.75 4.29 4.90 1awoA3 GLU 98 HB2 0.14 -0.05 0.02 -0.04 2.09 2.15 1awoA3 GLU 98 HB3 0.33 0.01 -0.04 -0.04 1.99 2.25 1awoA3 GLU 98 HG2 0.10 0.06 0.01 -0.04 2.34 2.46 1awoA3 GLU 98 HG3 0.08 -0.04 -0.28 -0.04 2.34 2.05 1awoA3 TRP 99 H 0.30 0.15 0.18 -0.55 7.97 8.05 1awoA3 TRP 99 HA 0.09 0.13 0.98 -0.75 4.62 5.06 1awoA3 TRP 99 HB2 -0.42 -0.03 0.01 -0.04 3.23 2.75 1awoA3 TRP 99 HB3 0.07 0.04 -0.03 -0.04 3.23 3.27 1awoA3 TRP 99 HD1 -0.12 -0.14 -0.43 -0.04 7.22 6.49 1awoA3 TRP 99 HE1 -0.12 0.03 -0.05 -0.04 10.20 10.02 1awoA3 TRP 99 HE3 0.25 -0.06 -0.21 -0.04 7.59 7.53 1awoA3 TRP 99 HZ2 -0.15 0.03 -0.01 -0.04 7.44 7.27 1awoA3 TRP 99 HZ3 0.07 0.06 -0.23 -0.04 7.13 6.99 1awoA3 TRP 99 HH2 -0.12 0.06 -0.01 -0.04 7.19 7.08 1awoA3 CYS 100 H 0.43 0.56 0.29 -0.55 8.50 9.23 1awoA3 CYS 100 HA 0.35 -0.04 1.09 -0.75 4.58 5.22 1awoA3 CYS 100 HB2 -0.02 0.02 0.00 -0.04 2.97 2.93 1awoA3 CYS 100 HB3 -0.11 0.32 0.15 -0.04 2.97 3.28 1awoA3 GLU 101 H -0.20 0.21 0.17 -0.55 8.60 8.23 1awoA3 GLU 101 HA -0.53 0.07 0.75 -0.75 4.29 3.82 1awoA3 GLU 101 HB2 -0.80 -0.06 0.05 -0.04 2.09 1.23 1awoA3 GLU 101 HB3 -0.35 -0.04 0.07 -0.04 1.99 1.62 1awoA3 GLU 101 HG2 -0.41 -0.04 -0.05 -0.04 2.34 1.80 1awoA3 GLU 101 HG3 -0.37 0.18 -0.01 -0.04 2.34 2.10 1awoA3 ALA 102 H -0.17 0.45 0.34 -0.55 8.40 8.47 1awoA3 ALA 102 HA -0.12 0.07 1.02 -0.75 4.34 4.56 1awoA3 ALA 102 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.18 1awoA3 GLN 103 H -0.05 0.37 0.21 -0.55 8.47 8.45 1awoA3 GLN 103 HA -0.07 0.14 1.14 -0.75 4.36 4.82 1awoA3 GLN 103 HB2 -0.07 -0.05 -0.04 -0.04 2.15 1.95 1awoA3 GLN 103 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1awoA3 GLN 103 HG2 -0.04 0.24 -0.00 -0.04 2.40 2.56 1awoA3 GLN 103 HG3 -0.05 -0.06 0.05 -0.04 2.39 2.29 1awoA3 GLN 103 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1awoA3 GLN 103 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1awoA3 THR 104 H -0.04 0.82 0.37 -0.55 8.28 8.88 1awoA3 THR 104 HA -0.02 0.25 0.90 -0.75 4.39 4.76 1awoA3 THR 104 HB -0.04 -0.06 -0.28 -0.04 4.32 3.91 1awoA3 THR 104 HG23 -0.03 -0.04 -0.12 -0.04 1.22 0.99 1awoA3 LYS 105 H -0.02 0.20 0.17 -0.55 8.42 8.22 1awoA3 LYS 105 HA -0.01 0.07 0.37 -0.75 4.32 3.99 1awoA3 LYS 105 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1awoA3 LYS 105 HB3 -0.01 0.02 0.18 -0.04 1.79 1.94 1awoA3 LYS 105 HG2 -0.02 -0.17 0.10 -0.04 1.46 1.33 1awoA3 LYS 105 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.44 1awoA3 LYS 105 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1awoA3 LYS 105 HD3 -0.01 -0.00 0.10 -0.04 1.68 1.73 1awoA3 LYS 105 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1awoA3 LYS 105 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 1awoA3 ASN 106 H -0.02 0.01 -0.48 -0.55 8.53 7.49 1awoA3 ASN 106 HA -0.02 0.23 0.82 -0.75 4.76 5.04 1awoA3 ASN 106 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 1awoA3 ASN 106 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 1awoA3 ASN 106 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1awoA3 ASN 106 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.60 1awoA3 GLY 107 H -0.03 0.59 0.02 -0.55 8.43 8.47 1awoA3 GLY 107 HA2 -0.03 0.06 0.33 -0.51 4.01 3.85 1awoA3 GLY 107 HA3 -0.04 0.09 0.47 -0.51 4.01 4.03 1awoA3 GLN 108 H -0.04 0.31 0.20 -0.55 8.47 8.39 1awoA3 GLN 108 HA -0.06 0.09 0.77 -0.75 4.36 4.40 1awoA3 GLN 108 HB2 -0.06 -0.06 -0.12 -0.04 2.15 1.86 1awoA3 GLN 108 HB3 -0.10 0.02 -0.04 -0.04 2.02 1.87 1awoA3 GLN 108 HG2 -0.11 0.32 0.30 -0.04 2.40 2.87 1awoA3 GLN 108 HG3 -0.07 0.03 0.22 -0.04 2.39 2.53 1awoA3 GLN 108 HE21 -0.09 -0.01 -0.07 -0.04 6.97 6.76 1awoA3 GLN 108 HE22 -0.08 -0.02 -0.06 -0.04 7.69 7.49 1awoA3 GLY 109 H -0.09 0.53 0.24 -0.55 8.43 8.56 1awoA3 GLY 109 HA2 -0.04 0.10 0.38 -0.51 4.01 3.94 1awoA3 GLY 109 HA3 0.02 0.02 0.23 -0.51 4.01 3.77 1awoA3 TRP 110 H 0.29 0.23 0.19 -0.55 7.97 8.13 1awoA3 TRP 110 HA 0.13 0.11 0.77 -0.75 4.62 4.88 1awoA3 TRP 110 HB2 0.05 0.12 0.15 -0.04 3.23 3.51 1awoA3 TRP 110 HB3 0.35 -0.03 -0.02 -0.04 3.23 3.49 1awoA3 TRP 110 HD1 -0.05 0.11 0.02 -0.04 7.22 7.25 1awoA3 TRP 110 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 1awoA3 TRP 110 HE3 0.39 0.02 -0.16 -0.04 7.59 7.80 1awoA3 TRP 110 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.34 1awoA3 TRP 110 HZ3 0.19 -0.03 -0.81 -0.04 7.13 6.43 1awoA3 TRP 110 HH2 0.05 -0.03 -0.06 -0.04 7.19 7.10 1awoA3 VAL 111 H 0.69 0.38 0.21 -0.55 8.24 8.98 1awoA3 VAL 111 HA 0.21 0.14 0.66 -0.75 4.13 4.38 1awoA3 VAL 111 HB 0.11 -0.01 -0.41 -0.04 2.12 1.77 1awoA3 VAL 111 HG13 0.02 0.04 -0.18 -0.04 0.97 0.81 1awoA3 VAL 111 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 1awoA3 PRO 112 HA -1.03 0.07 0.72 -0.51 4.44 3.69 1awoA3 PRO 112 HB2 -0.80 -0.08 0.05 -0.04 2.28 1.40 1awoA3 PRO 112 HB3 -2.52 0.09 0.13 -0.04 2.02 -0.32 1awoA3 PRO 112 HG2 -0.91 0.05 0.06 -0.04 2.03 1.19 1awoA3 PRO 112 HG3 -1.17 0.09 0.06 -0.04 2.03 0.97 1awoA3 PRO 112 HD2 -0.20 0.15 0.18 -0.04 3.68 3.77 1awoA3 PRO 112 HD3 -0.21 0.16 0.11 -0.04 3.65 3.67 1awoA3 SER 113 H -0.32 0.29 0.26 -0.55 8.46 8.14 1awoA3 SER 113 HA -0.07 0.16 0.51 -0.75 4.49 4.33 1awoA3 SER 113 HB2 -0.07 0.01 0.09 -0.04 3.95 3.94 1awoA3 SER 113 HB3 -0.03 0.05 -0.03 -0.04 3.93 3.87 1awoA3 ASN 114 H -0.21 0.04 -0.13 -0.55 8.53 7.69 1awoA3 ASN 114 HA 0.00 0.14 0.38 -0.75 4.76 4.53 1awoA3 ASN 114 HB2 0.03 0.04 0.08 -0.04 2.88 2.98 1awoA3 ASN 114 HB3 -0.05 0.02 0.10 -0.04 2.79 2.82 1awoA3 ASN 114 HD21 -0.23 0.06 0.10 -0.04 7.03 6.91 1awoA3 ASN 114 HD22 -0.56 -0.00 0.06 -0.04 7.74 7.21 1awoA3 TYR 115 H 0.05 0.17 -0.79 -0.55 8.29 7.16 1awoA3 TYR 115 HA 0.01 0.16 0.87 -0.75 4.56 4.85 1awoA3 TYR 115 HB2 -0.16 0.04 0.04 -0.04 3.06 2.94 1awoA3 TYR 115 HB3 -0.00 0.03 -0.05 -0.04 2.98 2.92 1awoA3 TYR 115 HD2 -0.05 0.01 -0.29 -0.04 7.15 6.79 1awoA3 TYR 115 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.69 1awoA3 ILE 116 H 0.05 0.16 -0.05 -0.55 8.25 7.86 1awoA3 ILE 116 HA 0.09 -0.02 1.07 -0.75 4.18 4.56 1awoA3 ILE 116 HB 0.00 -0.04 -0.11 -0.04 1.89 1.70 1awoA3 ILE 116 HG12 0.05 0.23 -0.19 -0.04 1.49 1.54 1awoA3 ILE 116 HG13 0.04 -0.05 -0.26 -0.04 1.21 0.91 1awoA3 ILE 116 HG23 0.07 0.04 -0.41 -0.04 0.93 0.60 1awoA3 ILE 116 HD13 0.13 0.01 -0.22 -0.04 0.88 0.77 1awoA3 THR 117 H 0.10 0.57 0.31 -0.55 8.28 8.71 1awoA3 THR 117 HA 0.13 0.19 0.97 -0.75 4.39 4.93 1awoA3 THR 117 HB 0.07 -0.00 0.01 -0.04 4.32 4.36 1awoA3 THR 117 HG23 0.06 0.03 0.02 -0.04 1.22 1.29 1awoA3 PRO 118 HA 0.19 0.06 0.57 -0.51 4.44 4.76 1awoA3 PRO 118 HB2 -0.08 -0.23 0.12 -0.04 2.28 2.06 1awoA3 PRO 118 HB3 0.09 0.06 0.06 -0.04 2.02 2.18 1awoA3 PRO 118 HG2 0.09 -0.01 0.04 -0.04 2.03 2.11 1awoA3 PRO 118 HG3 0.23 0.07 0.06 -0.04 2.03 2.35 1awoA3 PRO 118 HD2 0.11 0.13 0.19 -0.04 3.68 4.08 1awoA3 PRO 118 HD3 0.20 0.20 0.23 -0.04 3.65 4.25 1awoA3 VAL 119 H -0.23 0.29 0.28 -0.55 8.24 8.03 1awoA3 VAL 119 HA -0.02 0.21 0.83 -0.75 4.13 4.40 1awoA3 VAL 119 HB -0.12 0.05 0.17 -0.04 2.12 2.18 1awoA3 VAL 119 HG13 -0.04 -0.01 0.10 -0.04 0.97 0.97 1awoA3 VAL 119 HG23 -0.03 -0.09 -0.23 -0.04 0.95 0.56 1awoA3 SER 120 H -0.07 -0.05 -0.20 -0.55 8.46 7.59 1awoA3 SER 120 HA -0.04 0.30 0.77 -0.75 4.49 4.76 1awoA3 SER 120 HB2 -0.04 -0.00 0.05 -0.04 3.95 3.92 1awoA3 SER 120 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95