============================================================================= 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 -6.266 -1.863 16.023 -99.200 -91.000 TYR 7 0.840 -0.588 -14.210 19.190 -99.200 -91.000 PHE 9 1.000 -9.868 -16.715 13.933 -99.200 -91.000 TYR 30 0.840 -12.828 -3.147 19.355 -99.200 -91.000 HIS 32 0.900 -21.996 -9.358 23.770 -99.200 -91.000 TRP 36 1.040 -15.891 -13.368 18.933 -99.200 -91.000 TRP6 36 1.020 -14.591 -14.712 17.479 -99.200 -91.000 TRP 47 1.040 -18.267 -10.673 13.333 -99.200 -91.000 TRP6 47 1.020 -18.389 -8.701 14.639 -99.200 -91.000 TYR 52 0.840 -5.608 -15.218 18.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o88A1 ASN 64 HA 0.39 -0.02 0.14 -0.75 4.76 4.51 2o88A1 ASN 64 HB2 0.08 -0.02 0.08 -0.04 2.88 2.98 2o88A1 ASN 64 HB3 0.11 -0.06 0.27 -0.04 2.79 3.07 2o88A1 ASN 64 HD21 0.09 -0.02 0.02 -0.04 7.03 7.08 2o88A1 ASN 64 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 2o88A1 LEU 65 H 0.04 0.22 0.14 -0.55 8.37 8.22 2o88A1 LEU 65 HA 0.17 0.22 1.05 -0.75 4.35 5.03 2o88A1 LEU 65 HB2 0.03 -0.00 0.10 -0.04 1.64 1.73 2o88A1 LEU 65 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 2o88A1 LEU 65 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 2o88A1 LEU 65 HD13 0.04 0.01 -0.05 -0.04 0.93 0.90 2o88A1 LEU 65 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2o88A1 PHE 66 H 0.25 0.55 0.35 -0.55 8.34 8.94 2o88A1 PHE 66 HA 0.01 0.09 0.92 -0.75 4.62 4.88 2o88A1 PHE 66 HB2 0.00 0.08 -0.06 -0.04 3.15 3.14 2o88A1 PHE 66 HB3 0.01 0.00 -0.11 -0.04 3.06 2.93 2o88A1 PHE 66 HD2 0.02 0.00 -0.55 -0.04 7.28 6.72 2o88A1 PHE 66 HE2 0.06 0.02 -0.15 -0.04 7.38 7.27 2o88A1 PHE 66 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 2o88A1 VAL 67 H 0.12 0.68 0.31 -0.55 8.24 8.80 2o88A1 VAL 67 HA 0.06 0.28 0.92 -0.75 4.13 4.65 2o88A1 VAL 67 HB 0.01 -0.05 -0.13 -0.04 2.12 1.92 2o88A1 VAL 67 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2o88A1 VAL 67 HG23 0.00 0.05 -0.15 -0.04 0.95 0.81 2o88A1 ALA 68 H 0.05 0.58 0.17 -0.55 8.40 8.66 2o88A1 ALA 68 HA 0.06 0.19 0.86 -0.75 4.34 4.70 2o88A1 ALA 68 HB3 0.08 0.02 -0.01 -0.04 1.41 1.45 2o88A1 LEU 69 H -0.09 0.80 0.36 -0.55 8.37 8.90 2o88A1 LEU 69 HA -0.26 0.08 0.70 -0.75 4.35 4.12 2o88A1 LEU 69 HB2 -0.64 0.10 -0.00 -0.04 1.64 1.06 2o88A1 LEU 69 HB3 -1.10 -0.05 -0.03 -0.04 1.64 0.42 2o88A1 LEU 69 HG -0.12 0.02 -0.18 -0.04 1.64 1.32 2o88A1 LEU 69 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.65 2o88A1 LEU 69 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.60 2o88A1 TYR 70 H -0.06 0.31 0.09 -0.55 8.29 8.08 2o88A1 TYR 70 HA -0.03 0.12 0.76 -0.75 4.56 4.66 2o88A1 TYR 70 HB2 -0.45 0.03 -0.12 -0.04 3.06 2.48 2o88A1 TYR 70 HB3 -0.17 -0.01 0.09 -0.04 2.98 2.86 2o88A1 TYR 70 HD2 -0.51 -0.02 -0.00 -0.04 7.15 6.58 2o88A1 TYR 70 HE2 -0.15 0.08 -0.02 -0.04 6.85 6.72 2o88A1 ASP 71 H 0.18 0.12 0.16 -0.55 8.40 8.32 2o88A1 ASP 71 HA 0.19 0.18 0.64 -0.75 4.63 4.88 2o88A1 ASP 71 HB2 0.13 -0.01 0.16 -0.04 2.71 2.96 2o88A1 ASP 71 HB3 0.12 0.04 -0.02 -0.04 2.70 2.80 2o88A1 PHE 72 H 0.28 0.65 0.36 -0.55 8.34 9.08 2o88A1 PHE 72 HA 0.16 0.11 0.76 -0.75 4.62 4.89 2o88A1 PHE 72 HB2 0.10 0.07 -0.08 -0.04 3.15 3.20 2o88A1 PHE 72 HB3 0.12 -0.02 0.10 -0.04 3.06 3.22 2o88A1 PHE 72 HD2 -0.02 0.06 0.01 -0.04 7.28 7.29 2o88A1 PHE 72 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 2o88A1 PHE 72 HZ 0.31 -0.06 -0.07 -0.04 7.32 7.46 2o88A1 VAL 73 H -0.39 0.22 0.12 -0.55 8.24 7.63 2o88A1 VAL 73 HA -0.18 0.09 0.85 -0.75 4.13 4.13 2o88A1 VAL 73 HB -0.17 0.03 0.06 -0.04 2.12 2.00 2o88A1 VAL 73 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.86 2o88A1 VAL 73 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.80 2o88A1 ALA 74 H -0.17 0.05 0.06 -0.55 8.40 7.80 2o88A1 ALA 74 HA -0.22 0.08 0.10 -0.75 4.34 3.54 2o88A1 ALA 74 HB3 0.00 -0.03 -0.18 -0.04 1.41 1.16 2o88A1 SER 75 H 0.02 0.15 0.09 -0.55 8.46 8.17 2o88A1 SER 75 HA -0.03 0.19 0.78 -0.75 4.49 4.68 2o88A1 SER 75 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 2o88A1 SER 75 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 2o88A1 GLY 76 H 0.00 0.06 -0.03 -0.55 8.43 7.92 2o88A1 GLY 76 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2o88A1 GLY 76 HA3 -0.01 0.20 0.66 -0.51 4.01 4.36 2o88A1 ASP 77 H -0.01 0.16 0.16 -0.55 8.40 8.16 2o88A1 ASP 77 HA -0.03 0.04 0.33 -0.75 4.63 4.22 2o88A1 ASP 77 HB2 -0.12 0.14 -0.03 -0.04 2.71 2.65 2o88A1 ASP 77 HB3 -0.15 0.00 0.17 -0.04 2.70 2.68 2o88A1 ASN 78 H 0.03 0.03 -0.19 -0.55 8.53 7.85 2o88A1 ASN 78 HA 0.05 0.06 0.28 -0.75 4.76 4.40 2o88A1 ASN 78 HB2 0.28 0.18 0.02 -0.04 2.88 3.32 2o88A1 ASN 78 HB3 0.12 -0.01 0.20 -0.04 2.79 3.05 2o88A1 ASN 78 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2o88A1 ASN 78 HD22 0.03 0.06 0.05 -0.04 7.74 7.83 2o88A1 THR 79 H 0.07 0.22 -0.39 -0.55 8.28 7.63 2o88A1 THR 79 HA 0.23 0.13 0.76 -0.75 4.39 4.74 2o88A1 THR 79 HB 0.48 0.09 0.06 -0.04 4.32 4.90 2o88A1 THR 79 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.12 2o88A1 LEU 80 H 0.31 0.59 0.06 -0.55 8.37 8.79 2o88A1 LEU 80 HA 0.09 0.11 0.73 -0.75 4.35 4.52 2o88A1 LEU 80 HB2 0.04 0.02 -0.58 -0.04 1.64 1.07 2o88A1 LEU 80 HB3 0.11 0.05 -0.33 -0.04 1.64 1.43 2o88A1 LEU 80 HG 0.08 0.17 -0.52 -0.04 1.64 1.33 2o88A1 LEU 80 HD13 0.02 -0.05 -0.29 -0.04 0.93 0.58 2o88A1 LEU 80 HD23 0.01 -0.04 -0.34 -0.04 0.89 0.48 2o88A1 SER 81 H 0.06 0.12 0.08 -0.55 8.46 8.17 2o88A1 SER 81 HA 0.08 0.20 0.65 -0.75 4.49 4.68 2o88A1 SER 81 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 2o88A1 SER 81 HB3 0.02 0.11 0.06 -0.04 3.93 4.09 2o88A1 ILE 82 H 0.24 0.49 0.37 -0.55 8.25 8.79 2o88A1 ILE 82 HA 0.10 0.14 0.86 -0.75 4.18 4.53 2o88A1 ILE 82 HB 0.13 0.02 -0.06 -0.04 1.89 1.94 2o88A1 ILE 82 HG12 0.34 0.03 0.03 -0.04 1.49 1.85 2o88A1 ILE 82 HG13 0.29 -0.03 -0.01 -0.04 1.21 1.42 2o88A1 ILE 82 HG23 0.11 0.01 -0.33 -0.04 0.93 0.68 2o88A1 ILE 82 HD13 0.15 -0.00 -0.11 -0.04 0.88 0.87 2o88A1 THR 83 H 0.08 0.19 0.13 -0.55 8.28 8.13 2o88A1 THR 83 HA 0.09 0.08 0.76 -0.75 4.39 4.57 2o88A1 THR 83 HB 0.05 -0.02 0.05 -0.04 4.32 4.35 2o88A1 THR 83 HG23 0.04 0.07 -0.08 -0.04 1.22 1.21 2o88A1 LYS 84 H 0.07 0.06 -0.04 -0.55 8.42 7.96 2o88A1 LYS 84 HA 0.02 0.11 0.07 -0.75 4.32 3.76 2o88A1 LYS 84 HB2 0.04 -0.10 -0.13 -0.04 1.87 1.64 2o88A1 LYS 84 HB3 0.03 -0.06 0.05 -0.04 1.79 1.78 2o88A1 LYS 84 HG2 -0.01 -0.00 -0.27 -0.04 1.46 1.13 2o88A1 LYS 84 HG3 -0.05 0.17 -0.13 -0.04 1.46 1.40 2o88A1 LYS 84 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2o88A1 LYS 84 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2o88A1 LYS 84 HE2 -0.06 0.26 0.09 -0.04 2.99 3.24 2o88A1 LYS 84 HE3 0.00 -0.06 0.03 -0.04 2.99 2.91 2o88A1 GLY 85 H -0.00 0.67 0.27 -0.55 8.43 8.82 2o88A1 GLY 85 HA2 -0.00 0.02 0.38 -0.51 4.01 3.89 2o88A1 GLY 85 HA3 0.00 0.08 0.59 -0.51 4.01 4.18 2o88A1 GLU 86 H 0.03 0.50 -0.20 -0.55 8.60 8.39 2o88A1 GLU 86 HA 0.03 0.02 0.64 -0.75 4.29 4.21 2o88A1 GLU 86 HB2 0.04 0.02 0.14 -0.04 2.09 2.26 2o88A1 GLU 86 HB3 0.05 -0.04 0.12 -0.04 1.99 2.08 2o88A1 GLU 86 HG2 0.04 0.24 -0.08 -0.04 2.34 2.50 2o88A1 GLU 86 HG3 0.03 -0.04 0.12 -0.04 2.34 2.42 2o88A1 LYS 87 H 0.03 0.07 0.26 -0.55 8.42 8.22 2o88A1 LYS 87 HA 0.05 0.35 0.98 -0.75 4.32 4.95 2o88A1 LYS 87 HB2 0.02 -0.08 0.17 -0.04 1.87 1.94 2o88A1 LYS 87 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 2o88A1 LYS 87 HG2 0.02 0.03 0.01 -0.04 1.46 1.49 2o88A1 LYS 87 HG3 0.02 0.04 0.01 -0.04 1.46 1.48 2o88A1 LYS 87 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2o88A1 LYS 87 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2o88A1 LYS 87 HE2 0.00 0.05 0.03 -0.04 2.99 3.04 2o88A1 LYS 87 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2o88A1 LEU 88 H 0.09 0.56 0.32 -0.55 8.37 8.79 2o88A1 LEU 88 HA 0.02 0.19 0.91 -0.75 4.35 4.73 2o88A1 LEU 88 HB2 0.00 -0.01 -0.25 -0.04 1.64 1.35 2o88A1 LEU 88 HB3 0.01 0.00 -0.14 -0.04 1.64 1.47 2o88A1 LEU 88 HG 0.08 0.04 -0.36 -0.04 1.64 1.35 2o88A1 LEU 88 HD13 0.04 -0.01 -0.30 -0.04 0.93 0.62 2o88A1 LEU 88 HD23 0.05 0.02 -0.41 -0.04 0.89 0.51 2o88A1 ARG 89 H -0.00 0.52 0.35 -0.55 8.46 8.78 2o88A1 ARG 89 HA 0.06 0.34 1.10 -0.75 4.34 5.09 2o88A1 ARG 89 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 2o88A1 ARG 89 HB3 -0.02 -0.04 0.19 -0.04 1.80 1.90 2o88A1 ARG 89 HG2 -0.04 -0.04 -0.59 -0.04 1.67 0.96 2o88A1 ARG 89 HG3 0.01 0.13 0.02 -0.04 1.67 1.78 2o88A1 ARG 89 HD2 -0.03 -0.07 -0.07 -0.04 3.22 3.01 2o88A1 ARG 89 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.09 2o88A1 VAL 90 H -0.00 0.54 0.27 -0.55 8.24 8.50 2o88A1 VAL 90 HA -0.23 0.16 0.89 -0.75 4.13 4.20 2o88A1 VAL 90 HB -0.27 0.05 0.11 -0.04 2.12 1.96 2o88A1 VAL 90 HG13 -0.50 -0.01 -0.14 -0.04 0.97 0.28 2o88A1 VAL 90 HG23 -0.71 0.00 -0.22 -0.04 0.95 -0.02 2o88A1 LEU 91 H -0.22 0.70 0.36 -0.55 8.37 8.67 2o88A1 LEU 91 HA -0.08 0.20 0.93 -0.75 4.35 4.64 2o88A1 LEU 91 HB2 -0.18 -0.04 -0.04 -0.04 1.64 1.34 2o88A1 LEU 91 HB3 -0.09 -0.02 0.08 -0.04 1.64 1.56 2o88A1 LEU 91 HG -0.18 0.06 -0.17 -0.04 1.64 1.31 2o88A1 LEU 91 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2o88A1 LEU 91 HD23 -0.08 -0.01 -0.25 -0.04 0.89 0.51 2o88A1 GLY 92 H -0.28 0.26 0.22 -0.55 8.43 8.09 2o88A1 GLY 92 HA2 -0.02 0.08 0.28 -0.51 4.01 3.85 2o88A1 GLY 92 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 2o88A1 TYR 93 H 0.25 0.26 0.21 -0.55 8.29 8.47 2o88A1 TYR 93 HA 0.25 0.17 1.04 -0.75 4.56 5.27 2o88A1 TYR 93 HB2 0.08 0.04 0.04 -0.04 3.06 3.18 2o88A1 TYR 93 HB3 0.10 -0.06 0.14 -0.04 2.98 3.12 2o88A1 TYR 93 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2o88A1 TYR 93 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 2o88A1 ASN 94 H 0.34 0.37 0.21 -0.55 8.53 8.91 2o88A1 ASN 94 HA 0.19 0.22 0.68 -0.75 4.76 5.09 2o88A1 ASN 94 HB2 -0.01 -0.00 0.17 -0.04 2.88 3.00 2o88A1 ASN 94 HB3 -0.19 0.08 0.04 -0.04 2.79 2.69 2o88A1 ASN 94 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 2o88A1 ASN 94 HD22 0.06 0.12 0.04 -0.04 7.74 7.91 2o88A1 HIS 95 H 0.40 0.14 0.15 -0.55 8.41 8.55 2o88A1 HIS 95 HA 0.05 0.16 0.40 -0.75 4.63 4.48 2o88A1 HIS 95 HB2 0.02 0.06 0.09 -0.04 3.26 3.39 2o88A1 HIS 95 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2o88A1 HIS 95 HD2 0.00 0.05 -0.04 -0.04 6.97 6.94 2o88A1 HIS 95 HE1 -0.02 0.03 0.03 -0.04 7.75 7.74 2o88A1 ASN 96 H -0.62 -0.03 -0.14 -0.55 8.53 7.20 2o88A1 ASN 96 HA -0.13 0.32 0.70 -0.75 4.76 4.89 2o88A1 ASN 96 HB2 -0.16 0.07 0.16 -0.04 2.88 2.91 2o88A1 ASN 96 HB3 -0.38 0.03 0.02 -0.04 2.79 2.42 2o88A1 ASN 96 HD21 -0.09 0.02 0.00 -0.04 7.03 6.91 2o88A1 ASN 96 HD22 -0.18 0.06 0.01 -0.04 7.74 7.59 2o88A1 GLY 97 H 0.00 0.27 -0.41 -0.55 8.43 7.74 2o88A1 GLY 97 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 2o88A1 GLY 97 HA3 -0.05 0.18 0.41 -0.51 4.01 4.04 2o88A1 GLU 98 H -0.05 -0.01 -0.45 -0.55 8.60 7.54 2o88A1 GLU 98 HA -0.13 0.14 0.35 -0.75 4.29 3.90 2o88A1 GLU 98 HB2 -0.12 -0.07 -0.00 -0.04 2.09 1.85 2o88A1 GLU 98 HB3 -0.44 0.00 -0.01 -0.04 1.99 1.50 2o88A1 GLU 98 HG2 -0.14 0.03 0.01 -0.04 2.34 2.19 2o88A1 GLU 98 HG3 -0.11 0.12 -0.05 -0.04 2.34 2.26 2o88A1 TRP 99 H 0.19 0.00 -0.12 -0.55 7.97 7.50 2o88A1 TRP 99 HA 0.02 0.26 0.89 -0.75 4.62 5.03 2o88A1 TRP 99 HB2 -0.18 -0.14 0.02 -0.04 3.23 2.89 2o88A1 TRP 99 HB3 0.08 0.08 -0.06 -0.04 3.23 3.28 2o88A1 TRP 99 HD1 -0.16 -0.11 -0.09 -0.04 7.22 6.83 2o88A1 TRP 99 HE1 -0.09 0.01 -0.07 -0.04 10.20 10.01 2o88A1 TRP 99 HE3 0.02 0.03 -0.37 -0.04 7.59 7.23 2o88A1 TRP 99 HZ2 -0.03 0.00 -0.06 -0.04 7.44 7.32 2o88A1 TRP 99 HZ3 -0.22 0.05 -0.20 -0.04 7.13 6.73 2o88A1 TRP 99 HH2 0.09 0.02 -0.07 -0.04 7.19 7.19 2o88A1 CYS 100 H 0.37 0.67 0.29 -0.55 8.50 9.29 2o88A1 CYS 100 HA 0.27 0.09 0.80 -0.75 4.58 4.99 2o88A1 CYS 100 HB2 -0.62 0.15 0.11 -0.04 2.97 2.56 2o88A1 CYS 100 HB3 -0.15 -0.00 -0.15 -0.04 2.97 2.62 2o88A1 GLU 101 H -0.27 0.60 0.24 -0.55 8.60 8.63 2o88A1 GLU 101 HA -0.70 0.13 0.51 -0.75 4.29 3.48 2o88A1 GLU 101 HB2 -1.50 -0.02 -0.08 -0.04 2.09 0.45 2o88A1 GLU 101 HB3 -0.47 -0.06 0.10 -0.04 1.99 1.52 2o88A1 GLU 101 HG2 -0.49 0.01 -0.10 -0.04 2.34 1.72 2o88A1 GLU 101 HG3 -0.39 -0.01 -0.20 -0.04 2.34 1.71 2o88A1 ALA 102 H -0.24 0.65 0.36 -0.55 8.40 8.62 2o88A1 ALA 102 HA -0.17 0.28 1.07 -0.75 4.34 4.77 2o88A1 ALA 102 HB3 -0.08 -0.00 -0.11 -0.04 1.41 1.18 2o88A1 GLN 103 H -0.08 0.68 0.36 -0.55 8.47 8.88 2o88A1 GLN 103 HA -0.06 0.23 0.96 -0.75 4.36 4.74 2o88A1 GLN 103 HB2 -0.07 -0.03 0.06 -0.04 2.15 2.06 2o88A1 GLN 103 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.04 2o88A1 GLN 103 HG2 -0.03 -0.02 -0.15 -0.04 2.40 2.16 2o88A1 GLN 103 HG3 -0.04 0.16 0.12 -0.04 2.39 2.59 2o88A1 GLN 103 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2o88A1 GLN 103 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 2o88A1 THR 104 H -0.02 0.62 0.32 -0.55 8.28 8.65 2o88A1 THR 104 HA 0.00 0.24 0.90 -0.75 4.39 4.78 2o88A1 THR 104 HB 0.02 -0.03 0.24 -0.04 4.32 4.51 2o88A1 THR 104 HG23 0.02 0.04 -0.20 -0.04 1.22 1.04 2o88A1 LYS 105 H 0.01 0.20 0.19 -0.55 8.42 8.27 2o88A1 LYS 105 HA 0.00 0.15 0.60 -0.75 4.32 4.32 2o88A1 LYS 105 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 2o88A1 LYS 105 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 2o88A1 LYS 105 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2o88A1 LYS 105 HG3 0.01 -0.01 0.14 -0.04 1.46 1.56 2o88A1 LYS 105 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2o88A1 LYS 105 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2o88A1 LYS 105 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 2o88A1 LYS 105 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 2o88A1 ASN 106 H 0.01 -0.01 -0.25 -0.55 8.53 7.74 2o88A1 ASN 106 HA 0.01 0.21 0.85 -0.75 4.76 5.07 2o88A1 ASN 106 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 2o88A1 ASN 106 HB3 0.01 0.00 0.07 -0.04 2.79 2.84 2o88A1 ASN 106 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2o88A1 ASN 106 HD22 0.01 0.05 0.05 -0.04 7.74 7.80 2o88A1 GLY 107 H -0.00 0.18 -0.13 -0.55 8.43 7.93 2o88A1 GLY 107 HA2 -0.02 0.05 0.21 -0.51 4.01 3.75 2o88A1 GLY 107 HA3 -0.01 0.16 0.80 -0.51 4.01 4.45 2o88A1 GLN 108 H -0.03 0.27 0.21 -0.55 8.47 8.37 2o88A1 GLN 108 HA -0.07 0.28 1.07 -0.75 4.36 4.88 2o88A1 GLN 108 HB2 -0.10 -0.04 -0.05 -0.04 2.15 1.93 2o88A1 GLN 108 HB3 -0.13 0.08 0.13 -0.04 2.02 2.06 2o88A1 GLN 108 HG2 -0.06 0.07 -0.14 -0.04 2.40 2.22 2o88A1 GLN 108 HG3 -0.05 -0.13 -0.25 -0.04 2.39 1.92 2o88A1 GLN 108 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2o88A1 GLN 108 HE22 -0.06 0.02 -0.05 -0.04 7.69 7.55 2o88A1 GLY 109 H -0.18 0.56 0.34 -0.55 8.43 8.61 2o88A1 GLY 109 HA2 -0.28 0.02 0.37 -0.51 4.01 3.61 2o88A1 GLY 109 HA3 -0.05 0.15 0.43 -0.51 4.01 4.02 2o88A1 TRP 110 H 0.09 0.62 0.36 -0.55 7.97 8.50 2o88A1 TRP 110 HA 0.03 0.21 0.49 -0.75 4.62 4.59 2o88A1 TRP 110 HB2 -0.24 0.01 0.02 -0.04 3.23 2.98 2o88A1 TRP 110 HB3 -0.06 -0.05 -0.06 -0.04 3.23 3.02 2o88A1 TRP 110 HD1 -0.15 0.16 0.00 -0.04 7.22 7.19 2o88A1 TRP 110 HE1 -0.09 -0.01 -0.04 -0.04 10.20 10.02 2o88A1 TRP 110 HE3 0.09 0.01 -0.46 -0.04 7.59 7.18 2o88A1 TRP 110 HZ2 -0.03 0.02 -0.10 -0.04 7.44 7.28 2o88A1 TRP 110 HZ3 0.04 -0.02 -0.38 -0.04 7.13 6.73 2o88A1 TRP 110 HH2 0.01 0.05 -0.24 -0.04 7.19 6.97 2o88A1 VAL 111 H 0.30 0.61 0.42 -0.55 8.24 9.01 2o88A1 VAL 111 HA 0.01 0.16 0.80 -0.75 4.13 4.34 2o88A1 VAL 111 HB -0.09 0.04 0.03 -0.04 2.12 2.06 2o88A1 VAL 111 HG13 0.11 0.06 -0.28 -0.04 0.97 0.83 2o88A1 VAL 111 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 2o88A1 PRO 112 HA -0.68 0.20 0.67 -0.51 4.44 4.12 2o88A1 PRO 112 HB2 -0.64 -0.08 0.04 -0.04 2.28 1.56 2o88A1 PRO 112 HB3 -0.74 0.06 0.11 -0.04 2.02 1.41 2o88A1 PRO 112 HG2 -1.69 0.06 0.05 -0.04 2.03 0.41 2o88A1 PRO 112 HG3 -1.23 0.05 0.05 -0.04 2.03 0.86 2o88A1 PRO 112 HD2 -0.83 0.12 0.16 -0.04 3.68 3.08 2o88A1 PRO 112 HD3 -1.59 0.15 0.18 -0.04 3.65 2.35 2o88A1 SER 113 H -0.17 0.54 0.17 -0.55 8.46 8.45 2o88A1 SER 113 HA 0.03 0.06 0.28 -0.75 4.49 4.10 2o88A1 SER 113 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 2o88A1 SER 113 HB3 0.13 0.01 -0.02 -0.04 3.93 4.01 2o88A1 ALA 114 H -0.04 0.08 -0.15 -0.55 8.40 7.75 2o88A1 ALA 114 HA 0.09 0.15 0.43 -0.75 4.34 4.25 2o88A1 ALA 114 HB3 0.07 -0.00 0.06 -0.04 1.41 1.50 2o88A1 TYR 115 H 0.21 0.33 -0.65 -0.55 8.29 7.62 2o88A1 TYR 115 HA 0.27 0.13 0.67 -0.75 4.56 4.88 2o88A1 TYR 115 HB2 -0.04 0.21 0.04 -0.04 3.06 3.24 2o88A1 TYR 115 HB3 0.10 -0.07 0.09 -0.04 2.98 3.06 2o88A1 TYR 115 HD2 0.09 -0.04 -0.28 -0.04 7.15 6.88 2o88A1 TYR 115 HE2 0.05 0.11 -0.07 -0.04 6.85 6.90 2o88A1 ILE 116 H 0.14 0.46 -0.23 -0.55 8.25 8.07 2o88A1 ILE 116 HA 0.09 0.18 1.03 -0.75 4.18 4.73 2o88A1 ILE 116 HB 0.20 -0.02 -0.10 -0.04 1.89 1.94 2o88A1 ILE 116 HG12 0.06 0.08 0.00 -0.04 1.49 1.59 2o88A1 ILE 116 HG13 0.18 0.04 -0.30 -0.04 1.21 1.09 2o88A1 ILE 116 HG23 0.07 -0.03 -0.34 -0.04 0.93 0.60 2o88A1 ILE 116 HD13 -0.34 -0.03 -0.20 -0.04 0.88 0.27 2o88A1 THR 117 H 0.18 0.47 0.30 -0.55 8.28 8.67 2o88A1 THR 117 HA 0.17 0.13 0.62 -0.75 4.39 4.56 2o88A1 THR 117 HB 0.03 0.03 -0.23 -0.04 4.32 4.12 2o88A1 THR 117 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.07 2o88A1 PRO 118 HA -0.86 0.11 0.68 -0.51 4.44 3.86 2o88A1 PRO 118 HB2 -0.23 -0.03 -0.05 -0.04 2.28 1.94 2o88A1 PRO 118 HB3 -0.45 0.11 0.08 -0.04 2.02 1.71 2o88A1 PRO 118 HG2 -0.17 0.01 0.05 -0.04 2.03 1.88 2o88A1 PRO 118 HG3 -0.67 0.04 0.03 -0.04 2.03 1.40 2o88A1 PRO 118 HD2 -0.08 0.08 0.19 -0.04 3.68 3.83 2o88A1 PRO 118 HD3 0.03 0.14 0.15 -0.04 3.65 3.92 2o88A1 VAL 119 H -0.23 0.57 0.36 -0.55 8.24 8.38 2o88A1 VAL 119 HA -0.07 0.04 0.54 -0.75 4.13 3.89 2o88A1 VAL 119 HB -0.07 0.07 0.03 -0.04 2.12 2.11 2o88A1 VAL 119 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2o88A1 VAL 119 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.65 2o88A1 ASN 120 H -0.05 0.10 0.12 -0.55 8.53 8.16 2o88A1 ASN 120 HA -0.04 -0.01 0.32 -0.75 4.76 4.29 2o88A1 ASN 120 HB2 -0.05 0.18 -0.23 -0.04 2.88 2.74 2o88A1 ASN 120 HB3 -0.03 -0.02 0.25 -0.04 2.79 2.94 2o88A1 ASN 120 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 2o88A1 ASN 120 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2o88A1 SER 121 H -0.06 0.21 -0.28 -0.55 8.46 7.78 2o88A1 SER 121 HA -0.04 0.29 0.79 -0.75 4.49 4.77 2o88A1 SER 121 HB2 -0.05 -0.02 0.02 -0.04 3.95 3.86 2o88A1 SER 121 HB3 -0.08 0.08 -0.22 -0.04 3.93 3.67