============================================================================= 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 8.366 3.213 0.505 -99.200 -91.000 TYR 7 0.840 17.474 11.334 -9.931 -99.200 -91.000 PHE 9 1.000 25.884 2.416 -5.413 -99.200 -91.000 TYR 30 0.840 9.842 2.960 5.538 -99.200 -91.000 HIS 32 0.900 12.702 3.754 15.269 -99.200 -91.000 TRP 36 1.040 19.981 6.854 4.828 -99.200 -91.000 TRP6 36 1.020 21.328 6.221 3.012 -99.200 -91.000 TRP 47 1.040 21.037 -0.447 4.986 -99.200 -91.000 TRP6 47 1.020 19.215 0.601 6.032 -99.200 -91.000 TYR 52 0.840 20.902 9.582 -4.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA12 SER 64 H -0.07 0.36 0.20 -0.55 8.46 8.40 1awoA12 SER 64 HA -0.07 -0.05 0.14 -0.75 4.49 3.76 1awoA12 SER 64 HB2 -0.08 -0.00 0.01 -0.04 3.95 3.84 1awoA12 SER 64 HB3 -0.15 -0.05 -0.07 -0.04 3.93 3.62 1awoA12 LEU 65 H -0.13 0.13 0.09 -0.55 8.37 7.91 1awoA12 LEU 65 HA -0.23 0.28 0.93 -0.75 4.35 4.57 1awoA12 LEU 65 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.57 1awoA12 LEU 65 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1awoA12 LEU 65 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 1awoA12 LEU 65 HD13 0.05 0.13 0.03 -0.04 0.93 1.11 1awoA12 LEU 65 HD23 -0.03 -0.02 -0.29 -0.04 0.89 0.52 1awoA12 PHE 66 H 0.28 0.18 0.22 -0.55 8.34 8.47 1awoA12 PHE 66 HA -0.02 0.04 0.99 -0.75 4.62 4.88 1awoA12 PHE 66 HB2 -0.07 -0.23 0.00 -0.04 3.15 2.81 1awoA12 PHE 66 HB3 -0.04 0.29 -0.20 -0.04 3.06 3.08 1awoA12 PHE 66 HD2 -0.06 0.09 -0.05 -0.04 7.28 7.21 1awoA12 PHE 66 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.33 1awoA12 PHE 66 HZ 0.32 0.01 -0.07 -0.04 7.32 7.54 1awoA12 VAL 67 H 0.11 0.84 0.34 -0.55 8.24 8.99 1awoA12 VAL 67 HA 0.04 0.32 1.11 -0.75 4.13 4.84 1awoA12 VAL 67 HB 0.01 0.09 -0.01 -0.04 2.12 2.16 1awoA12 VAL 67 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1awoA12 VAL 67 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1awoA12 ALA 68 H 0.02 0.31 0.28 -0.55 8.40 8.45 1awoA12 ALA 68 HA 0.03 -0.03 0.56 -0.75 4.34 4.15 1awoA12 ALA 68 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1awoA12 LEU 69 H 0.04 0.26 0.42 -0.55 8.37 8.56 1awoA12 LEU 69 HA -0.08 0.07 0.63 -0.75 4.35 4.22 1awoA12 LEU 69 HB2 0.07 -0.04 -0.01 -0.04 1.64 1.62 1awoA12 LEU 69 HB3 0.13 -0.05 0.11 -0.04 1.64 1.79 1awoA12 LEU 69 HG -0.02 -0.00 -0.02 -0.04 1.64 1.55 1awoA12 LEU 69 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1awoA12 LEU 69 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 1awoA12 TYR 70 H 0.15 0.35 0.25 -0.55 8.29 8.48 1awoA12 TYR 70 HA -0.07 0.10 0.85 -0.75 4.56 4.70 1awoA12 TYR 70 HB2 -0.32 0.03 0.15 -0.04 3.06 2.89 1awoA12 TYR 70 HB3 -0.25 0.05 0.12 -0.04 2.98 2.86 1awoA12 TYR 70 HD2 -0.10 -0.01 0.05 -0.04 7.15 7.05 1awoA12 TYR 70 HE2 -0.04 -0.00 -0.00 -0.04 6.85 6.76 1awoA12 ASP 71 H 0.09 0.05 0.11 -0.55 8.40 8.10 1awoA12 ASP 71 HA 0.09 0.21 0.29 -0.75 4.63 4.46 1awoA12 ASP 71 HB2 0.06 -0.17 -0.22 -0.04 2.71 2.33 1awoA12 ASP 71 HB3 0.05 -0.06 0.07 -0.04 2.70 2.71 1awoA12 PHE 72 H 0.26 0.37 0.15 -0.55 8.34 8.57 1awoA12 PHE 72 HA 0.10 0.15 0.88 -0.75 4.62 5.00 1awoA12 PHE 72 HB2 0.14 0.03 0.09 -0.04 3.15 3.36 1awoA12 PHE 72 HB3 0.08 -0.23 0.26 -0.04 3.06 3.13 1awoA12 PHE 72 HD2 0.12 -0.09 -0.07 -0.04 7.28 7.20 1awoA12 PHE 72 HE2 0.09 -0.12 -0.17 -0.04 7.38 7.14 1awoA12 PHE 72 HZ 0.07 -0.25 -0.08 -0.04 7.32 7.02 1awoA12 VAL 73 H -0.59 0.15 0.15 -0.55 8.24 7.40 1awoA12 VAL 73 HA -0.26 0.15 0.84 -0.75 4.13 4.10 1awoA12 VAL 73 HB -0.25 0.02 0.07 -0.04 2.12 1.91 1awoA12 VAL 73 HG13 -0.13 -0.00 0.03 -0.04 0.97 0.83 1awoA12 VAL 73 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.70 1awoA12 ALA 74 H -0.15 0.09 0.13 -0.55 8.40 7.92 1awoA12 ALA 74 HA 0.13 -0.01 0.35 -0.75 4.34 4.06 1awoA12 ALA 74 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1awoA12 SER 75 H 0.36 0.15 0.20 -0.55 8.46 8.63 1awoA12 SER 75 HA 0.07 0.14 0.65 -0.75 4.49 4.60 1awoA12 SER 75 HB2 0.59 -0.08 -0.03 -0.04 3.95 4.40 1awoA12 SER 75 HB3 0.19 -0.03 0.18 -0.04 3.93 4.24 1awoA12 GLY 76 H 0.11 0.33 0.18 -0.55 8.43 8.49 1awoA12 GLY 76 HA2 0.09 0.09 0.63 -0.51 4.01 4.31 1awoA12 GLY 76 HA3 0.06 0.03 0.26 -0.51 4.01 3.84 1awoA12 ASP 77 H 0.03 0.09 0.06 -0.55 8.40 8.04 1awoA12 ASP 77 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 1awoA12 ASP 77 HB2 -0.01 0.23 0.16 -0.04 2.71 3.05 1awoA12 ASP 77 HB3 -0.04 0.00 0.04 -0.04 2.70 2.67 1awoA12 ASN 78 H 0.01 0.06 0.08 -0.55 8.53 8.14 1awoA12 ASN 78 HA 0.07 -0.00 0.37 -0.75 4.76 4.44 1awoA12 ASN 78 HB2 -0.04 -0.03 0.08 -0.04 2.88 2.85 1awoA12 ASN 78 HB3 -0.04 -0.02 0.04 -0.04 2.79 2.73 1awoA12 ASN 78 HD21 -0.21 -0.03 0.04 -0.04 7.03 6.79 1awoA12 ASN 78 HD22 -0.19 -0.09 0.24 -0.04 7.74 7.66 1awoA12 THR 79 H 0.05 0.15 0.01 -0.55 8.28 7.95 1awoA12 THR 79 HA 0.13 0.22 0.76 -0.75 4.39 4.75 1awoA12 THR 79 HB 0.11 -0.11 -0.60 -0.04 4.32 3.68 1awoA12 THR 79 HG23 -0.11 -0.01 -0.38 -0.04 1.22 0.68 1awoA12 LEU 80 H -0.33 0.31 0.08 -0.55 8.37 7.89 1awoA12 LEU 80 HA -0.21 0.22 0.78 -0.75 4.35 4.39 1awoA12 LEU 80 HB2 -0.00 -0.12 -0.31 -0.04 1.64 1.17 1awoA12 LEU 80 HB3 -0.09 0.06 -0.14 -0.04 1.64 1.43 1awoA12 LEU 80 HG -0.08 0.04 -0.87 -0.04 1.64 0.69 1awoA12 LEU 80 HD13 -0.05 0.05 -0.50 -0.04 0.93 0.39 1awoA12 LEU 80 HD23 -0.10 -0.01 -0.54 -0.04 0.89 0.20 1awoA12 SER 81 H -0.27 0.19 -0.02 -0.55 8.46 7.81 1awoA12 SER 81 HA -0.65 0.17 0.67 -0.75 4.49 3.92 1awoA12 SER 81 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 1awoA12 SER 81 HB3 0.06 0.05 -0.05 -0.04 3.93 3.95 1awoA12 ILE 82 H 0.11 0.28 0.19 -0.55 8.25 8.28 1awoA12 ILE 82 HA 0.02 0.14 0.79 -0.75 4.18 4.38 1awoA12 ILE 82 HB 0.06 0.15 -0.08 -0.04 1.89 1.98 1awoA12 ILE 82 HG12 -0.07 -0.09 -0.69 -0.04 1.49 0.61 1awoA12 ILE 82 HG13 0.05 0.04 -0.10 -0.04 1.21 1.16 1awoA12 ILE 82 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1awoA12 ILE 82 HD13 0.06 0.02 -0.21 -0.04 0.88 0.71 1awoA12 THR 83 H 0.04 0.12 0.11 -0.55 8.28 8.00 1awoA12 THR 83 HA 0.07 0.18 0.90 -0.75 4.39 4.79 1awoA12 THR 83 HB 0.02 0.08 0.02 -0.04 4.32 4.41 1awoA12 THR 83 HG23 0.03 0.02 0.08 -0.04 1.22 1.30 1awoA12 LYS 84 H 0.03 0.10 0.14 -0.55 8.42 8.13 1awoA12 LYS 84 HA 0.00 0.17 0.39 -0.75 4.32 4.13 1awoA12 LYS 84 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 1awoA12 LYS 84 HB3 0.01 -0.05 0.12 -0.04 1.79 1.82 1awoA12 LYS 84 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1awoA12 LYS 84 HG3 -0.00 0.05 -0.00 -0.04 1.46 1.46 1awoA12 LYS 84 HD2 0.03 -0.02 0.08 -0.04 1.69 1.74 1awoA12 LYS 84 HD3 0.02 -0.03 0.10 -0.04 1.68 1.73 1awoA12 LYS 84 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1awoA12 LYS 84 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1awoA12 GLY 85 H -0.05 0.27 0.13 -0.55 8.43 8.24 1awoA12 GLY 85 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 1awoA12 GLY 85 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.78 1awoA12 GLU 86 H -0.00 0.07 -0.79 -0.55 8.60 7.34 1awoA12 GLU 86 HA -0.00 0.13 0.65 -0.75 4.29 4.31 1awoA12 GLU 86 HB2 0.01 0.15 -0.25 -0.04 2.09 1.96 1awoA12 GLU 86 HB3 0.01 -0.04 -0.14 -0.04 1.99 1.77 1awoA12 GLU 86 HG2 0.00 -0.09 0.07 -0.04 2.34 2.29 1awoA12 GLU 86 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1awoA12 LYS 87 H -0.00 0.12 0.11 -0.55 8.42 8.09 1awoA12 LYS 87 HA -0.00 0.13 0.54 -0.75 4.32 4.23 1awoA12 LYS 87 HB2 -0.01 0.04 0.11 -0.04 1.87 1.98 1awoA12 LYS 87 HB3 -0.00 -0.04 0.23 -0.04 1.79 1.93 1awoA12 LYS 87 HG2 -0.01 0.03 -0.15 -0.04 1.46 1.30 1awoA12 LYS 87 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1awoA12 LYS 87 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.70 1awoA12 LYS 87 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.70 1awoA12 LYS 87 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1awoA12 LYS 87 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1awoA12 LEU 88 H 0.00 0.46 0.28 -0.55 8.37 8.56 1awoA12 LEU 88 HA -0.01 0.18 0.92 -0.75 4.35 4.70 1awoA12 LEU 88 HB2 -0.00 -0.02 -0.17 -0.04 1.64 1.41 1awoA12 LEU 88 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1awoA12 LEU 88 HG -0.02 0.02 -0.17 -0.04 1.64 1.44 1awoA12 LEU 88 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1awoA12 LEU 88 HD23 0.01 -0.02 -0.33 -0.04 0.89 0.51 1awoA12 ARG 89 H -0.01 0.26 0.17 -0.55 8.46 8.33 1awoA12 ARG 89 HA 0.04 0.35 0.93 -0.75 4.34 4.90 1awoA12 ARG 89 HB2 0.02 -0.06 -0.04 -0.04 1.90 1.78 1awoA12 ARG 89 HB3 0.05 0.05 0.11 -0.04 1.80 1.97 1awoA12 ARG 89 HG2 0.00 -0.22 -0.54 -0.04 1.67 0.88 1awoA12 ARG 89 HG3 0.00 -0.03 -0.12 -0.04 1.67 1.48 1awoA12 ARG 89 HD2 0.02 0.24 0.13 -0.04 3.22 3.57 1awoA12 ARG 89 HD3 0.00 -0.09 -0.14 -0.04 3.22 2.95 1awoA12 VAL 90 H 0.11 0.14 0.04 -0.55 8.24 7.98 1awoA12 VAL 90 HA -0.12 0.10 0.63 -0.75 4.13 3.99 1awoA12 VAL 90 HB -0.33 -0.08 0.08 -0.04 2.12 1.75 1awoA12 VAL 90 HG13 -0.67 0.04 -0.17 -0.04 0.97 0.13 1awoA12 VAL 90 HG23 -0.24 0.01 -0.25 -0.04 0.95 0.43 1awoA12 LEU 91 H -0.11 0.24 0.34 -0.55 8.37 8.29 1awoA12 LEU 91 HA 0.02 0.20 0.89 -0.75 4.35 4.70 1awoA12 LEU 91 HB2 -0.04 0.02 0.08 -0.04 1.64 1.65 1awoA12 LEU 91 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1awoA12 LEU 91 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 1awoA12 LEU 91 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1awoA12 LEU 91 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1awoA12 GLY 92 H -0.20 0.32 0.20 -0.55 8.43 8.21 1awoA12 GLY 92 HA2 -0.05 0.21 0.95 -0.51 4.01 4.60 1awoA12 GLY 92 HA3 -0.19 -0.02 0.33 -0.51 4.01 3.62 1awoA12 TYR 93 H 0.09 0.25 0.21 -0.55 8.29 8.30 1awoA12 TYR 93 HA -0.02 0.13 1.08 -0.75 4.56 5.00 1awoA12 TYR 93 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 1awoA12 TYR 93 HB3 0.04 0.13 -0.03 -0.04 2.98 3.08 1awoA12 TYR 93 HD2 0.06 -0.02 0.03 -0.04 7.15 7.18 1awoA12 TYR 93 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.91 1awoA12 ASN 94 H 0.49 0.34 0.34 -0.55 8.53 9.15 1awoA12 ASN 94 HA 0.43 0.21 0.91 -0.75 4.76 5.55 1awoA12 ASN 94 HB2 0.39 -0.12 0.13 -0.04 2.88 3.23 1awoA12 ASN 94 HB3 0.90 0.04 -0.07 -0.04 2.79 3.62 1awoA12 ASN 94 HD21 0.27 0.24 -0.12 -0.04 7.03 7.38 1awoA12 ASN 94 HD22 0.34 -0.02 0.13 -0.04 7.74 8.16 1awoA12 HIS 95 H 0.26 0.09 0.15 -0.55 8.41 8.36 1awoA12 HIS 95 HA 0.07 0.27 0.79 -0.75 4.63 5.01 1awoA12 HIS 95 HB2 0.07 0.04 -0.15 -0.04 3.26 3.18 1awoA12 HIS 95 HB3 0.06 -0.01 0.05 -0.04 3.20 3.26 1awoA12 HIS 95 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 1awoA12 HIS 95 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1awoA12 ASN 96 H 0.16 -0.09 0.05 -0.55 8.53 8.10 1awoA12 ASN 96 HA -0.02 0.27 0.90 -0.75 4.76 5.16 1awoA12 ASN 96 HB2 -0.07 0.07 0.06 -0.04 2.88 2.90 1awoA12 ASN 96 HB3 -0.04 -0.11 0.13 -0.04 2.79 2.72 1awoA12 ASN 96 HD21 -0.07 -0.01 -0.14 -0.04 7.03 6.77 1awoA12 ASN 96 HD22 -0.07 0.04 -0.05 -0.04 7.74 7.62 1awoA12 GLY 97 H 0.14 -0.10 -0.03 -0.55 8.43 7.90 1awoA12 GLY 97 HA2 0.10 0.28 0.69 -0.51 4.01 4.57 1awoA12 GLY 97 HA3 0.15 -0.03 0.33 -0.51 4.01 3.95 1awoA12 GLU 98 H 0.32 0.17 0.03 -0.55 8.60 8.58 1awoA12 GLU 98 HA 0.16 0.31 1.00 -0.75 4.29 5.01 1awoA12 GLU 98 HB2 -0.01 -0.04 0.24 -0.04 2.09 2.24 1awoA12 GLU 98 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 1awoA12 GLU 98 HG2 0.10 -0.06 -0.56 -0.04 2.34 1.77 1awoA12 GLU 98 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 1awoA12 TRP 99 H 0.41 0.27 -0.06 -0.55 7.97 8.04 1awoA12 TRP 99 HA 0.14 0.09 0.95 -0.75 4.62 5.05 1awoA12 TRP 99 HB2 0.09 -0.10 -0.05 -0.04 3.23 3.13 1awoA12 TRP 99 HB3 0.48 0.07 -0.11 -0.04 3.23 3.63 1awoA12 TRP 99 HD1 -0.02 -0.28 -0.31 -0.04 7.22 6.57 1awoA12 TRP 99 HE1 -0.06 0.03 -0.02 -0.04 10.20 10.11 1awoA12 TRP 99 HE3 0.37 -0.02 -0.37 -0.04 7.59 7.53 1awoA12 TRP 99 HZ2 -0.09 0.03 0.01 -0.04 7.44 7.35 1awoA12 TRP 99 HZ3 0.13 0.07 -0.22 -0.04 7.13 7.08 1awoA12 TRP 99 HH2 -0.03 0.06 0.00 -0.04 7.19 7.19 1awoA12 CYS 100 H 0.28 0.67 0.26 -0.55 8.50 9.17 1awoA12 CYS 100 HA 0.02 -0.00 0.93 -0.75 4.58 4.77 1awoA12 CYS 100 HB2 -0.39 -0.02 -0.03 -0.04 2.97 2.49 1awoA12 CYS 100 HB3 -0.66 0.30 0.20 -0.04 2.97 2.78 1awoA12 GLU 101 H -0.50 0.13 -0.23 -0.55 8.60 7.45 1awoA12 GLU 101 HA -0.98 0.01 0.58 -0.75 4.29 3.15 1awoA12 GLU 101 HB2 -1.02 -0.02 -0.02 -0.04 2.09 0.99 1awoA12 GLU 101 HB3 -0.44 -0.08 0.05 -0.04 1.99 1.48 1awoA12 GLU 101 HG2 -0.43 0.10 -0.07 -0.04 2.34 1.89 1awoA12 GLU 101 HG3 -1.08 0.04 0.04 -0.04 2.34 1.30 1awoA12 ALA 102 H -0.29 0.40 0.30 -0.55 8.40 8.26 1awoA12 ALA 102 HA -0.15 0.13 0.94 -0.75 4.34 4.50 1awoA12 ALA 102 HB3 -0.07 0.02 -0.22 -0.04 1.41 1.09 1awoA12 GLN 103 H -0.07 0.29 0.16 -0.55 8.47 8.29 1awoA12 GLN 103 HA -0.08 0.12 1.11 -0.75 4.36 4.76 1awoA12 GLN 103 HB2 -0.05 -0.00 0.09 -0.04 2.15 2.15 1awoA12 GLN 103 HB3 -0.05 0.12 0.02 -0.04 2.02 2.06 1awoA12 GLN 103 HG2 -0.08 0.03 -0.06 -0.04 2.40 2.26 1awoA12 GLN 103 HG3 -0.12 -0.10 -0.61 -0.04 2.39 1.52 1awoA12 GLN 103 HE21 -0.05 0.02 -0.05 -0.04 6.97 6.85 1awoA12 GLN 103 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1awoA12 THR 104 H -0.05 0.49 0.24 -0.55 8.28 8.42 1awoA12 THR 104 HA -0.03 0.18 0.92 -0.75 4.39 4.72 1awoA12 THR 104 HB -0.04 -0.05 -0.20 -0.04 4.32 3.99 1awoA12 THR 104 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1awoA12 LYS 105 H -0.01 0.20 0.17 -0.55 8.42 8.22 1awoA12 LYS 105 HA -0.01 0.11 0.36 -0.75 4.32 4.03 1awoA12 LYS 105 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1awoA12 LYS 105 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 1awoA12 LYS 105 HG2 -0.01 0.02 0.06 -0.04 1.46 1.50 1awoA12 LYS 105 HG3 -0.01 -0.14 0.04 -0.04 1.46 1.31 1awoA12 LYS 105 HD2 -0.00 0.05 -0.28 -0.04 1.69 1.41 1awoA12 LYS 105 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1awoA12 LYS 105 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 1awoA12 LYS 105 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1awoA12 ASN 106 H -0.01 -0.15 -0.62 -0.55 8.53 7.19 1awoA12 ASN 106 HA -0.01 0.19 0.77 -0.75 4.76 4.96 1awoA12 ASN 106 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 1awoA12 ASN 106 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.71 1awoA12 ASN 106 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.02 1awoA12 ASN 106 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.57 1awoA12 GLY 107 H -0.02 -0.09 -0.10 -0.55 8.43 7.67 1awoA12 GLY 107 HA2 -0.02 0.15 0.52 -0.51 4.01 4.15 1awoA12 GLY 107 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 1awoA12 GLN 108 H -0.03 0.29 0.26 -0.55 8.47 8.44 1awoA12 GLN 108 HA -0.06 -0.03 0.79 -0.75 4.36 4.31 1awoA12 GLN 108 HB2 -0.04 0.01 -0.19 -0.04 2.15 1.89 1awoA12 GLN 108 HB3 -0.04 0.00 0.01 -0.04 2.02 1.96 1awoA12 GLN 108 HG2 -0.10 0.27 0.48 -0.04 2.40 3.01 1awoA12 GLN 108 HG3 -0.07 -0.00 0.13 -0.04 2.39 2.41 1awoA12 GLN 108 HE21 -0.14 0.00 -0.14 -0.04 6.97 6.65 1awoA12 GLN 108 HE22 -0.16 -0.05 -0.05 -0.04 7.69 7.38 1awoA12 GLY 109 H -0.09 0.53 0.30 -0.55 8.43 8.63 1awoA12 GLY 109 HA2 0.05 0.01 0.27 -0.51 4.01 3.83 1awoA12 GLY 109 HA3 -0.01 0.16 0.32 -0.51 4.01 3.97 1awoA12 TRP 110 H 0.26 0.15 -0.20 -0.55 7.97 7.64 1awoA12 TRP 110 HA 0.09 0.11 0.89 -0.75 4.62 4.95 1awoA12 TRP 110 HB2 0.03 0.08 -0.07 -0.04 3.23 3.22 1awoA12 TRP 110 HB3 0.22 0.01 -0.12 -0.04 3.23 3.30 1awoA12 TRP 110 HD1 -0.02 -0.04 -0.18 -0.04 7.22 6.93 1awoA12 TRP 110 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.07 1awoA12 TRP 110 HE3 0.41 0.02 -0.25 -0.04 7.59 7.73 1awoA12 TRP 110 HZ2 0.02 0.04 -0.09 -0.04 7.44 7.37 1awoA12 TRP 110 HZ3 0.24 -0.06 -0.67 -0.04 7.13 6.60 1awoA12 TRP 110 HH2 0.09 -0.03 -0.18 -0.04 7.19 7.03 1awoA12 VAL 111 H 0.46 0.40 0.13 -0.55 8.24 8.69 1awoA12 VAL 111 HA 0.30 0.18 0.72 -0.75 4.13 4.57 1awoA12 VAL 111 HB 0.07 -0.08 -0.40 -0.04 2.12 1.67 1awoA12 VAL 111 HG13 -0.05 0.05 -0.20 -0.04 0.97 0.73 1awoA12 VAL 111 HG23 0.10 0.03 -0.10 -0.04 0.95 0.94 1awoA12 PRO 112 HA -1.19 0.07 0.73 -0.51 4.44 3.54 1awoA12 PRO 112 HB2 -1.08 -0.12 0.11 -0.04 2.28 1.14 1awoA12 PRO 112 HB3 -3.38 0.08 0.15 -0.04 2.02 -1.17 1awoA12 PRO 112 HG2 -0.85 0.04 0.07 -0.04 2.03 1.24 1awoA12 PRO 112 HG3 -0.79 0.10 0.07 -0.04 2.03 1.38 1awoA12 PRO 112 HD2 -0.02 0.15 0.18 -0.04 3.68 3.95 1awoA12 PRO 112 HD3 0.19 0.19 0.13 -0.04 3.65 4.12 1awoA12 SER 113 H -0.49 0.44 0.31 -0.55 8.46 8.17 1awoA12 SER 113 HA -0.16 0.15 0.51 -0.75 4.49 4.25 1awoA12 SER 113 HB2 -0.08 0.04 0.00 -0.04 3.95 3.87 1awoA12 SER 113 HB3 -0.09 0.04 0.07 -0.04 3.93 3.92 1awoA12 ASN 114 H -0.37 0.02 -0.18 -0.55 8.53 7.45 1awoA12 ASN 114 HA -0.03 0.15 0.44 -0.75 4.76 4.57 1awoA12 ASN 114 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 1awoA12 ASN 114 HB3 -0.17 -0.01 0.11 -0.04 2.79 2.68 1awoA12 ASN 114 HD21 -0.33 0.02 0.06 -0.04 7.03 6.73 1awoA12 ASN 114 HD22 -0.63 0.01 0.04 -0.04 7.74 7.11 1awoA12 TYR 115 H -0.04 0.21 -0.53 -0.55 8.29 7.37 1awoA12 TYR 115 HA 0.05 0.18 0.87 -0.75 4.56 4.90 1awoA12 TYR 115 HB2 -0.09 0.07 0.04 -0.04 3.06 3.03 1awoA12 TYR 115 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1awoA12 TYR 115 HD2 0.00 0.13 -0.35 -0.04 7.15 6.89 1awoA12 TYR 115 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1awoA12 ILE 116 H 0.03 0.17 -0.20 -0.55 8.25 7.69 1awoA12 ILE 116 HA 0.06 -0.04 1.03 -0.75 4.18 4.48 1awoA12 ILE 116 HB -0.08 -0.04 -0.08 -0.04 1.89 1.65 1awoA12 ILE 116 HG12 0.03 0.10 -0.35 -0.04 1.49 1.23 1awoA12 ILE 116 HG13 -0.01 -0.05 -0.26 -0.04 1.21 0.85 1awoA12 ILE 116 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 1awoA12 ILE 116 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 1awoA12 THR 117 H 0.07 0.53 0.31 -0.55 8.28 8.64 1awoA12 THR 117 HA 0.12 0.21 0.98 -0.75 4.39 4.94 1awoA12 THR 117 HB 0.07 0.01 0.00 -0.04 4.32 4.36 1awoA12 THR 117 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.18 1awoA12 PRO 118 HA 0.10 0.05 0.58 -0.51 4.44 4.65 1awoA12 PRO 118 HB2 -0.12 -0.18 0.10 -0.04 2.28 2.04 1awoA12 PRO 118 HB3 -0.07 0.07 0.06 -0.04 2.02 2.03 1awoA12 PRO 118 HG2 0.07 0.07 0.04 -0.04 2.03 2.17 1awoA12 PRO 118 HG3 0.21 0.07 0.07 -0.04 2.03 2.33 1awoA12 PRO 118 HD2 0.10 0.12 0.20 -0.04 3.68 4.06 1awoA12 PRO 118 HD3 0.19 0.20 0.25 -0.04 3.65 4.24 1awoA12 VAL 119 H -0.26 0.32 0.23 -0.55 8.24 7.98 1awoA12 VAL 119 HA -0.04 0.21 0.87 -0.75 4.13 4.41 1awoA12 VAL 119 HB -0.13 0.05 0.13 -0.04 2.12 2.13 1awoA12 VAL 119 HG13 -0.05 -0.02 0.08 -0.04 0.97 0.95 1awoA12 VAL 119 HG23 -0.05 -0.10 -0.32 -0.04 0.95 0.45 1awoA12 SER 120 H -0.10 0.05 -0.15 -0.55 8.46 7.71 1awoA12 SER 120 HA -0.05 0.29 0.74 -0.75 4.49 4.72 1awoA12 SER 120 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 1awoA12 SER 120 HB3 -0.09 0.01 -0.05 -0.04 3.93 3.76