============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 8.955 9.613 -3.518 -99.200 -91.000 TRP 34 1.040 2.344 3.785 0.388 -99.200 -91.000 TRP6 34 1.020 0.815 2.543 -0.911 -99.200 -91.000 PHE 38 1.000 -8.385 3.940 -6.661 -99.200 -91.000 TYR 40 0.840 -9.146 9.319 0.194 -99.200 -91.000 PHE 45 1.000 7.658 5.051 -0.530 -99.200 -91.000 TYR 49 0.840 12.860 2.325 -0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA9 GLY 50 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2yrcA9 GLY 50 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.61 2yrcA9 SER 51 H -0.00 0.16 0.08 -0.55 8.46 8.15 2yrcA9 SER 51 HA -0.00 0.19 0.88 -0.75 4.49 4.81 2yrcA9 SER 51 HB2 -0.00 0.07 -0.08 -0.04 3.95 3.89 2yrcA9 SER 51 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2yrcA9 SER 52 H -0.00 0.28 -0.02 -0.55 8.46 8.17 2yrcA9 SER 52 HA -0.00 0.06 0.70 -0.75 4.49 4.49 2yrcA9 SER 52 HB2 -0.00 0.07 -0.23 -0.04 3.95 3.75 2yrcA9 SER 52 HB3 -0.00 0.04 0.01 -0.04 3.93 3.93 2yrcA9 GLY 53 H -0.00 0.14 0.07 -0.55 8.43 8.09 2yrcA9 GLY 53 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 2yrcA9 GLY 53 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 2yrcA9 SER 54 H -0.00 0.06 -0.09 -0.55 8.46 7.88 2yrcA9 SER 54 HA -0.01 0.22 0.54 -0.75 4.49 4.49 2yrcA9 SER 54 HB2 -0.01 0.04 0.16 -0.04 3.95 4.11 2yrcA9 SER 54 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2yrcA9 SER 55 H -0.01 0.52 -0.67 -0.55 8.46 7.75 2yrcA9 SER 55 HA -0.01 0.15 0.60 -0.75 4.49 4.48 2yrcA9 SER 55 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2yrcA9 SER 55 HB3 -0.00 0.06 -0.25 -0.04 3.93 3.69 2yrcA9 GLY 56 H -0.01 0.20 0.13 -0.55 8.43 8.21 2yrcA9 GLY 56 HA2 -0.00 0.15 0.94 -0.51 4.01 4.59 2yrcA9 GLY 56 HA3 -0.00 0.09 0.20 -0.51 4.01 3.79 2yrcA9 GLU 57 H -0.00 0.16 0.13 -0.55 8.60 8.34 2yrcA9 GLU 57 HA -0.01 0.11 0.60 -0.75 4.29 4.24 2yrcA9 GLU 57 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 2yrcA9 GLU 57 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 2yrcA9 GLU 57 HG2 -0.02 0.22 -0.02 -0.04 2.34 2.48 2yrcA9 GLU 57 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 2yrcA9 PRO 58 HA -0.08 -0.01 0.43 -0.51 4.44 4.28 2yrcA9 PRO 58 HB2 -0.06 0.01 -0.08 -0.04 2.28 2.11 2yrcA9 PRO 58 HB3 -0.05 0.03 0.11 -0.04 2.02 2.08 2yrcA9 PRO 58 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 2yrcA9 PRO 58 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 2yrcA9 PRO 58 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 2yrcA9 PRO 58 HD3 -0.02 0.21 0.27 -0.04 3.65 4.06 2yrcA9 VAL 59 H -0.20 0.07 0.11 -0.55 8.24 7.67 2yrcA9 VAL 59 HA -0.21 0.18 0.60 -0.75 4.13 3.95 2yrcA9 VAL 59 HB -0.63 -0.10 0.19 -0.04 2.12 1.54 2yrcA9 VAL 59 HG13 -1.26 0.03 -0.20 -0.04 0.97 -0.50 2yrcA9 VAL 59 HG23 -0.49 0.02 -0.02 -0.04 0.95 0.41 2yrcA9 LEU 60 H -0.04 0.34 0.07 -0.55 8.37 8.19 2yrcA9 LEU 60 HA 0.04 0.12 0.46 -0.75 4.35 4.21 2yrcA9 LEU 60 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 2yrcA9 LEU 60 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2yrcA9 LEU 60 HG -0.02 0.06 -0.16 -0.04 1.64 1.48 2yrcA9 LEU 60 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2yrcA9 LEU 60 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.64 2yrcA9 CYS 61 H 0.18 0.31 0.03 -0.55 8.50 8.48 2yrcA9 CYS 61 HA 0.40 0.04 0.31 -0.75 4.58 4.57 2yrcA9 CYS 61 HB2 0.19 0.16 0.15 -0.04 2.97 3.43 2yrcA9 CYS 61 HB3 0.07 -0.11 0.03 -0.04 2.97 2.92 2yrcA9 SER 62 H 0.06 0.10 0.14 -0.55 8.46 8.22 2yrcA9 SER 62 HA 0.05 0.16 0.36 -0.75 4.49 4.31 2yrcA9 SER 62 HB2 0.04 0.08 0.13 -0.04 3.95 4.16 2yrcA9 SER 62 HB3 -0.02 -0.10 0.14 -0.04 3.93 3.91 2yrcA9 ARG 63 H -0.01 0.03 -0.09 -0.55 8.46 7.83 2yrcA9 ARG 63 HA -0.00 0.04 0.36 -0.75 4.34 3.99 2yrcA9 ARG 63 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 2yrcA9 ARG 63 HB3 -0.01 -0.14 0.11 -0.04 1.80 1.72 2yrcA9 ARG 63 HG2 -0.01 -0.09 -0.05 -0.04 1.67 1.48 2yrcA9 ARG 63 HG3 -0.01 0.07 0.05 -0.04 1.67 1.74 2yrcA9 ARG 63 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 2yrcA9 ARG 63 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 2yrcA9 THR 64 H 0.00 0.13 0.26 -0.55 8.28 8.12 2yrcA9 THR 64 HA 0.00 0.17 0.35 -0.75 4.39 4.16 2yrcA9 THR 64 HB 0.00 0.05 0.17 -0.04 4.32 4.50 2yrcA9 THR 64 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2yrcA9 THR 65 H -0.01 0.01 -0.18 -0.55 8.28 7.56 2yrcA9 THR 65 HA -0.01 0.09 0.30 -0.75 4.39 4.02 2yrcA9 THR 65 HB -0.01 0.05 -0.02 -0.04 4.32 4.30 2yrcA9 THR 65 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 2yrcA9 CYS 66 H -0.01 0.02 -0.58 -0.55 8.50 7.37 2yrcA9 CYS 66 HA -0.05 0.08 0.51 -0.75 4.58 4.37 2yrcA9 CYS 66 HB2 -0.00 -0.06 0.06 -0.04 2.97 2.92 2yrcA9 CYS 66 HB3 0.00 0.00 0.14 -0.04 2.97 3.08 2yrcA9 ARG 67 H 0.01 0.45 -0.02 -0.55 8.46 8.35 2yrcA9 ARG 67 HA 0.04 0.10 0.23 -0.75 4.34 3.95 2yrcA9 ARG 67 HB2 -0.01 0.15 -0.28 -0.04 1.90 1.72 2yrcA9 ARG 67 HB3 -0.00 -0.11 0.15 -0.04 1.80 1.80 2yrcA9 ARG 67 HG2 0.01 0.06 -0.01 -0.04 1.67 1.68 2yrcA9 ARG 67 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 2yrcA9 ARG 67 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 2yrcA9 ARG 67 HD3 0.03 0.18 -0.09 -0.04 3.22 3.30 2yrcA9 ALA 68 H 0.04 -0.12 -0.37 -0.55 8.40 7.40 2yrcA9 ALA 68 HA -0.04 0.18 0.64 -0.75 4.34 4.37 2yrcA9 ALA 68 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 2yrcA9 VAL 69 H 0.01 0.14 0.15 -0.55 8.24 7.99 2yrcA9 VAL 69 HA 0.00 0.08 0.40 -0.75 4.13 3.86 2yrcA9 VAL 69 HB 0.01 -0.01 0.05 -0.04 2.12 2.14 2yrcA9 VAL 69 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.90 2yrcA9 VAL 69 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2yrcA9 LEU 70 H -0.08 0.10 0.14 -0.55 8.37 7.98 2yrcA9 LEU 70 HA 0.02 -0.02 0.39 -0.75 4.35 3.98 2yrcA9 LEU 70 HB2 -0.39 0.08 0.17 -0.04 1.64 1.45 2yrcA9 LEU 70 HB3 -0.17 -0.06 0.09 -0.04 1.64 1.47 2yrcA9 LEU 70 HG -0.12 0.08 -0.24 -0.04 1.64 1.32 2yrcA9 LEU 70 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.37 2yrcA9 LEU 70 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.32 2yrcA9 ASN 71 H 0.08 0.08 0.23 -0.55 8.53 8.37 2yrcA9 ASN 71 HA 0.03 0.30 0.93 -0.75 4.76 5.27 2yrcA9 ASN 71 HB2 0.05 -0.06 0.11 -0.04 2.88 2.93 2yrcA9 ASN 71 HB3 0.09 0.13 -0.02 -0.04 2.79 2.95 2yrcA9 ASN 71 HD21 0.19 0.47 0.02 -0.04 7.03 7.67 2yrcA9 ASN 71 HD22 0.22 -0.18 0.03 -0.04 7.74 7.76 2yrcA9 PRO 72 HA 0.05 0.12 0.41 -0.51 4.44 4.51 2yrcA9 PRO 72 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 2yrcA9 PRO 72 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2yrcA9 PRO 72 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2yrcA9 PRO 72 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2yrcA9 PRO 72 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2yrcA9 PRO 72 HD3 0.02 0.22 0.19 -0.04 3.65 4.04 2yrcA9 LEU 73 H 0.02 -0.05 -0.53 -0.55 8.37 7.26 2yrcA9 LEU 73 HA -0.00 0.16 0.58 -0.75 4.35 4.34 2yrcA9 LEU 73 HB2 -0.05 -0.09 0.03 -0.04 1.64 1.49 2yrcA9 LEU 73 HB3 -0.08 0.02 0.00 -0.04 1.64 1.54 2yrcA9 LEU 73 HG -0.01 0.05 -0.02 -0.04 1.64 1.62 2yrcA9 LEU 73 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2yrcA9 LEU 73 HD23 -0.05 0.00 -0.00 -0.04 0.89 0.80 2yrcA9 CYS 74 H 0.03 0.09 -0.18 -0.55 8.50 7.89 2yrcA9 CYS 74 HA -0.02 0.05 0.35 -0.75 4.58 4.20 2yrcA9 CYS 74 HB2 0.13 0.14 0.05 -0.04 2.97 3.26 2yrcA9 CYS 74 HB3 0.16 0.10 -0.03 -0.04 2.97 3.16 2yrcA9 GLN 75 H 0.06 0.32 0.12 -0.55 8.47 8.41 2yrcA9 GLN 75 HA 0.09 0.25 0.83 -0.75 4.36 4.77 2yrcA9 GLN 75 HB2 0.06 -0.06 0.20 -0.04 2.15 2.31 2yrcA9 GLN 75 HB3 0.07 -0.02 0.05 -0.04 2.02 2.07 2yrcA9 GLN 75 HG2 0.05 0.06 -0.10 -0.04 2.40 2.37 2yrcA9 GLN 75 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.37 2yrcA9 GLN 75 HE21 0.04 0.02 -0.05 -0.04 6.97 6.94 2yrcA9 GLN 75 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 2yrcA9 VAL 76 H 0.15 0.36 -0.01 -0.55 8.24 8.19 2yrcA9 VAL 76 HA 0.24 0.31 1.11 -0.75 4.13 5.03 2yrcA9 VAL 76 HB 0.19 -0.04 -0.07 -0.04 2.12 2.16 2yrcA9 VAL 76 HG13 0.24 0.02 0.07 -0.04 0.97 1.26 2yrcA9 VAL 76 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.69 2yrcA9 ASP 77 H 0.14 0.48 0.12 -0.55 8.40 8.60 2yrcA9 ASP 77 HA 0.15 0.17 0.72 -0.75 4.63 4.91 2yrcA9 ASP 77 HB2 0.08 0.10 0.06 -0.04 2.71 2.90 2yrcA9 ASP 77 HB3 0.06 -0.11 0.24 -0.04 2.70 2.84 2yrcA9 TYR 78 H 0.39 0.48 0.01 -0.55 8.29 8.61 2yrcA9 TYR 78 HA -0.18 0.04 0.27 -0.75 4.56 3.93 2yrcA9 TYR 78 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.11 2yrcA9 TYR 78 HB3 -0.05 0.05 0.02 -0.04 2.98 2.96 2yrcA9 TYR 78 HD2 0.02 0.08 0.08 -0.04 7.15 7.29 2yrcA9 TYR 78 HE2 0.13 0.02 0.04 -0.04 6.85 7.00 2yrcA9 ARG 79 H 0.10 -0.05 -0.82 -0.55 8.46 7.14 2yrcA9 ARG 79 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2yrcA9 ARG 79 HB2 0.04 -0.06 0.07 -0.04 1.90 1.90 2yrcA9 ARG 79 HB3 0.02 0.04 -0.00 -0.04 1.80 1.82 2yrcA9 ARG 79 HG2 0.03 0.04 0.02 -0.04 1.67 1.72 2yrcA9 ARG 79 HG3 0.05 -0.05 0.01 -0.04 1.67 1.64 2yrcA9 ARG 79 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2yrcA9 ARG 79 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2yrcA9 ALA 80 H 0.02 0.36 0.05 -0.55 8.40 8.29 2yrcA9 ALA 80 HA -0.01 0.20 0.77 -0.75 4.34 4.55 2yrcA9 ALA 80 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2yrcA9 LYS 81 H -0.11 0.30 -0.67 -0.55 8.42 7.38 2yrcA9 LYS 81 HA -0.56 -0.02 0.19 -0.75 4.32 3.18 2yrcA9 LYS 81 HB2 -0.11 0.06 -0.27 -0.04 1.87 1.50 2yrcA9 LYS 81 HB3 -0.25 -0.09 0.21 -0.04 1.79 1.62 2yrcA9 LYS 81 HG2 -0.25 -0.02 0.00 -0.04 1.46 1.15 2yrcA9 LYS 81 HG3 -0.52 -0.01 0.05 -0.04 1.46 0.95 2yrcA9 LYS 81 HD2 -0.10 0.02 0.03 -0.04 1.69 1.59 2yrcA9 LYS 81 HD3 -0.11 -0.00 -0.21 -0.04 1.68 1.31 2yrcA9 LYS 81 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 2yrcA9 LYS 81 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 2yrcA9 LEU 82 H 0.05 0.11 -0.43 -0.55 8.37 7.55 2yrcA9 LEU 82 HA 0.29 0.29 1.01 -0.75 4.35 5.18 2yrcA9 LEU 82 HB2 0.07 -0.09 -0.06 -0.04 1.64 1.52 2yrcA9 LEU 82 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.55 2yrcA9 LEU 82 HG 0.05 0.27 -0.16 -0.04 1.64 1.76 2yrcA9 LEU 82 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2yrcA9 LEU 82 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 2yrcA9 TRP 83 H 0.12 0.58 0.19 -0.55 7.97 8.31 2yrcA9 TRP 83 HA 0.03 0.25 0.75 -0.75 4.62 4.89 2yrcA9 TRP 83 HB2 -0.07 -0.01 -0.19 -0.04 3.23 2.92 2yrcA9 TRP 83 HB3 -0.03 0.02 -0.32 -0.04 3.23 2.86 2yrcA9 TRP 83 HD1 0.02 0.02 -0.32 -0.04 7.22 6.89 2yrcA9 TRP 83 HE1 -0.11 0.22 -0.62 -0.04 10.20 9.64 2yrcA9 TRP 83 HE3 -0.08 0.00 -0.27 -0.04 7.59 7.20 2yrcA9 TRP 83 HZ2 -0.09 0.06 -0.21 -0.04 7.44 7.16 2yrcA9 TRP 83 HZ3 -0.05 -0.02 -0.13 -0.04 7.13 6.90 2yrcA9 TRP 83 HH2 -0.06 -0.03 -0.27 -0.04 7.19 6.79 2yrcA9 ALA 84 H 0.06 0.55 0.12 -0.55 8.40 8.58 2yrcA9 ALA 84 HA -0.27 0.13 0.66 -0.75 4.34 4.11 2yrcA9 ALA 84 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 2yrcA9 CYS 85 H -0.29 0.28 0.12 -0.55 8.50 8.06 2yrcA9 CYS 85 HA -0.05 0.13 0.45 -0.75 4.58 4.35 2yrcA9 CYS 85 HB2 -0.25 0.22 0.20 -0.04 2.97 3.10 2yrcA9 CYS 85 HB3 -0.13 -0.31 0.12 -0.04 2.97 2.61 2yrcA9 ASN 86 H -0.17 0.16 0.17 -0.55 8.53 8.15 2yrcA9 ASN 86 HA -0.66 0.24 0.60 -0.75 4.76 4.19 2yrcA9 ASN 86 HB2 -0.41 0.10 0.05 -0.04 2.88 2.58 2yrcA9 ASN 86 HB3 -0.27 -0.03 -0.05 -0.04 2.79 2.40 2yrcA9 ASN 86 HD21 -0.74 0.06 -0.05 -0.04 7.03 6.26 2yrcA9 ASN 86 HD22 -0.20 -0.08 0.05 -0.04 7.74 7.47 2yrcA9 PHE 87 H -0.17 -0.18 -0.24 -0.55 8.34 7.20 2yrcA9 PHE 87 HA -0.14 0.33 0.90 -0.75 4.62 4.95 2yrcA9 PHE 87 HB2 -0.07 -0.20 0.15 -0.04 3.15 2.99 2yrcA9 PHE 87 HB3 -0.05 0.11 0.00 -0.04 3.06 3.09 2yrcA9 PHE 87 HD2 -0.04 -0.03 -0.00 -0.04 7.28 7.17 2yrcA9 PHE 87 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 2yrcA9 PHE 87 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2yrcA9 CYS 88 H 0.11 0.02 0.08 -0.55 8.50 8.17 2yrcA9 CYS 88 HA 0.07 0.20 0.43 -0.75 4.58 4.53 2yrcA9 CYS 88 HB2 0.02 0.07 0.06 -0.04 2.97 3.08 2yrcA9 CYS 88 HB3 0.03 0.01 0.09 -0.04 2.97 3.06 2yrcA9 TYR 89 H -0.15 -0.17 -0.54 -0.55 8.29 6.88 2yrcA9 TYR 89 HA -0.07 0.32 0.22 -0.75 4.56 4.28 2yrcA9 TYR 89 HB2 -0.02 0.15 -0.44 -0.04 3.06 2.70 2yrcA9 TYR 89 HB3 -0.04 -0.04 0.20 -0.04 2.98 3.06 2yrcA9 TYR 89 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.96 2yrcA9 TYR 89 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 2yrcA9 GLN 90 H -0.10 -0.08 -0.07 -0.55 8.47 7.66 2yrcA9 GLN 90 HA -0.06 0.26 0.95 -0.75 4.36 4.76 2yrcA9 GLN 90 HB2 -0.05 0.11 -0.11 -0.04 2.15 2.06 2yrcA9 GLN 90 HB3 -0.14 -0.16 0.06 -0.04 2.02 1.74 2yrcA9 GLN 90 HG2 -0.09 -0.10 -0.05 -0.04 2.40 2.12 2yrcA9 GLN 90 HG3 -0.17 0.08 -0.42 -0.04 2.39 1.83 2yrcA9 GLN 90 HE21 -0.10 0.38 -0.01 -0.04 6.97 7.20 2yrcA9 GLN 90 HE22 -0.05 -0.01 0.06 -0.04 7.69 7.64 2yrcA9 ARG 91 H -0.10 0.21 0.12 -0.55 8.46 8.14 2yrcA9 ARG 91 HA -0.25 0.02 0.46 -0.75 4.34 3.82 2yrcA9 ARG 91 HB2 -0.08 -0.00 0.17 -0.04 1.90 1.95 2yrcA9 ARG 91 HB3 -0.09 0.07 -0.03 -0.04 1.80 1.70 2yrcA9 ARG 91 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 2yrcA9 ARG 91 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 2yrcA9 ARG 91 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2yrcA9 ARG 91 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 2yrcA9 ASN 92 H -0.65 0.39 0.31 -0.55 8.53 8.05 2yrcA9 ASN 92 HA -0.17 0.18 0.93 -0.75 4.76 4.94 2yrcA9 ASN 92 HB2 -1.61 0.06 0.03 -0.04 2.88 1.32 2yrcA9 ASN 92 HB3 -0.07 0.02 0.11 -0.04 2.79 2.81 2yrcA9 ASN 92 HD21 -1.85 0.07 0.06 -0.04 7.03 5.26 2yrcA9 ASN 92 HD22 -0.54 -0.18 0.04 -0.04 7.74 7.02 2yrcA9 GLN 93 H 0.13 0.13 0.17 -0.55 8.47 8.35 2yrcA9 GLN 93 HA 0.32 0.24 1.04 -0.75 4.36 5.20 2yrcA9 GLN 93 HB2 0.11 -0.04 0.09 -0.04 2.15 2.27 2yrcA9 GLN 93 HB3 0.12 0.11 0.10 -0.04 2.02 2.31 2yrcA9 GLN 93 HG2 0.07 0.12 -0.03 -0.04 2.40 2.52 2yrcA9 GLN 93 HG3 0.04 -0.12 -0.15 -0.04 2.39 2.13 2yrcA9 GLN 93 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2yrcA9 GLN 93 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2yrcA9 PHE 94 H 0.46 0.33 0.14 -0.55 8.34 8.72 2yrcA9 PHE 94 HA -0.23 -0.02 0.27 -0.75 4.62 3.89 2yrcA9 PHE 94 HB2 -0.29 0.02 0.10 -0.04 3.15 2.93 2yrcA9 PHE 94 HB3 -0.56 0.12 -0.04 -0.04 3.06 2.54 2yrcA9 PHE 94 HD2 -0.32 0.07 -0.16 -0.04 7.28 6.83 2yrcA9 PHE 94 HE2 -0.24 -0.01 -0.24 -0.04 7.38 6.85 2yrcA9 PHE 94 HZ -0.87 -0.03 -0.12 -0.04 7.32 6.26 2yrcA9 PRO 95 HA 0.03 0.12 0.39 -0.51 4.44 4.47 2yrcA9 PRO 95 HB2 0.02 -0.07 -0.07 -0.04 2.28 2.12 2yrcA9 PRO 95 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2yrcA9 PRO 95 HG2 0.01 0.01 -0.21 -0.04 2.03 1.80 2yrcA9 PRO 95 HG3 -0.17 0.03 -0.06 -0.04 2.03 1.79 2yrcA9 PRO 95 HD2 -0.34 0.05 0.11 -0.04 3.68 3.46 2yrcA9 PRO 95 HD3 -0.45 0.11 0.10 -0.04 3.65 3.36 2yrcA9 PRO 96 HA 0.10 0.13 0.42 -0.51 4.44 4.58 2yrcA9 PRO 96 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 2yrcA9 PRO 96 HB3 0.05 0.04 0.10 -0.04 2.02 2.18 2yrcA9 PRO 96 HG2 0.05 -0.02 0.11 -0.04 2.03 2.12 2yrcA9 PRO 96 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 2yrcA9 PRO 96 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 2yrcA9 PRO 96 HD3 0.05 0.18 0.18 -0.04 3.65 4.01 2yrcA9 SER 97 H 0.08 0.14 -0.12 -0.55 8.46 8.02 2yrcA9 SER 97 HA 0.09 0.19 0.88 -0.75 4.49 4.89 2yrcA9 SER 97 HB2 0.03 0.00 0.11 -0.04 3.95 4.04 2yrcA9 SER 97 HB3 0.04 0.04 0.03 -0.04 3.93 3.99 2yrcA9 TYR 98 H 0.19 0.33 -0.14 -0.55 8.29 8.12 2yrcA9 TYR 98 HA 0.00 0.16 0.74 -0.75 4.56 4.71 2yrcA9 TYR 98 HB2 0.08 -0.06 0.06 -0.04 3.06 3.10 2yrcA9 TYR 98 HB3 0.05 0.05 -0.26 -0.04 2.98 2.78 2yrcA9 TYR 98 HD2 0.11 0.00 -0.10 -0.04 7.15 7.13 2yrcA9 TYR 98 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2yrcA9 ALA 99 H -0.07 0.11 -0.16 -0.55 8.40 7.73 2yrcA9 ALA 99 HA -0.29 0.14 0.51 -0.75 4.34 3.95 2yrcA9 ALA 99 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 2yrcA9 GLY 100 H -0.03 0.06 -0.17 -0.55 8.43 7.75 2yrcA9 GLY 100 HA2 -0.01 0.31 0.77 -0.51 4.01 4.57 2yrcA9 GLY 100 HA3 -0.02 0.02 0.23 -0.51 4.01 3.74 2yrcA9 ILE 101 H 0.03 0.25 -0.38 -0.55 8.25 7.60 2yrcA9 ILE 101 HA 0.00 0.07 0.53 -0.75 4.18 4.04 2yrcA9 ILE 101 HB 0.05 -0.01 -0.01 -0.04 1.89 1.88 2yrcA9 ILE 101 HG12 0.08 -0.11 -0.24 -0.04 1.49 1.18 2yrcA9 ILE 101 HG13 0.10 0.03 -0.01 -0.04 1.21 1.29 2yrcA9 ILE 101 HG23 -0.05 -0.05 -0.03 -0.04 0.93 0.76 2yrcA9 ILE 101 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 2yrcA9 SER 102 H -0.01 0.14 0.12 -0.55 8.46 8.16 2yrcA9 SER 102 HA 0.00 0.17 0.32 -0.75 4.49 4.22 2yrcA9 SER 102 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 2yrcA9 SER 102 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 2yrcA9 GLU 103 H -0.03 -0.05 -0.15 -0.55 8.60 7.83 2yrcA9 GLU 103 HA -0.01 0.10 0.37 -0.75 4.29 3.99 2yrcA9 GLU 103 HB2 -0.10 -0.10 0.04 -0.04 2.09 1.89 2yrcA9 GLU 103 HB3 -0.08 0.04 -0.05 -0.04 1.99 1.86 2yrcA9 GLU 103 HG2 -0.05 -0.06 0.06 -0.04 2.34 2.26 2yrcA9 GLU 103 HG3 -0.10 -0.13 0.07 -0.04 2.34 2.15 2yrcA9 LEU 104 H 0.01 -0.09 -0.34 -0.55 8.37 7.39 2yrcA9 LEU 104 HA 0.15 0.07 0.51 -0.75 4.35 4.32 2yrcA9 LEU 104 HB2 0.14 0.03 -0.04 -0.04 1.64 1.72 2yrcA9 LEU 104 HB3 0.31 -0.02 0.05 -0.04 1.64 1.94 2yrcA9 LEU 104 HG -0.10 -0.12 -0.09 -0.04 1.64 1.29 2yrcA9 LEU 104 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2yrcA9 LEU 104 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2yrcA9 ASN 105 H 0.22 0.05 0.10 -0.55 8.53 8.36 2yrcA9 ASN 105 HA 0.03 -0.02 0.31 -0.75 4.76 4.32 2yrcA9 ASN 105 HB2 0.10 -0.07 -0.06 -0.04 2.88 2.82 2yrcA9 ASN 105 HB3 0.05 0.17 -0.03 -0.04 2.79 2.94 2yrcA9 ASN 105 HD21 0.01 0.06 0.07 -0.04 7.03 7.13 2yrcA9 ASN 105 HD22 0.00 -0.06 0.02 -0.04 7.74 7.67 2yrcA9 GLN 106 H 0.05 -0.06 -0.49 -0.55 8.47 7.42 2yrcA9 GLN 106 HA 0.02 0.18 0.47 -0.75 4.36 4.27 2yrcA9 GLN 106 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 2yrcA9 GLN 106 HB3 0.03 0.26 -0.04 -0.04 2.02 2.23 2yrcA9 GLN 106 HG2 0.03 -0.13 -0.03 -0.04 2.40 2.23 2yrcA9 GLN 106 HG3 0.01 -0.03 -0.43 -0.04 2.39 1.90 2yrcA9 GLN 106 HE21 0.01 0.09 -0.06 -0.04 6.97 6.97 2yrcA9 GLN 106 HE22 0.01 -0.09 -0.02 -0.04 7.69 7.55 2yrcA9 PRO 107 HA -0.00 -0.00 0.43 -0.51 4.44 4.35 2yrcA9 PRO 107 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 2yrcA9 PRO 107 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2yrcA9 PRO 107 HG2 0.00 0.03 0.15 -0.04 2.03 2.17 2yrcA9 PRO 107 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2yrcA9 PRO 107 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 2yrcA9 PRO 107 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 2yrcA9 ALA 108 H -0.00 0.13 0.12 -0.55 8.40 8.10 2yrcA9 ALA 108 HA 0.00 0.10 0.15 -0.75 4.34 3.84 2yrcA9 ALA 108 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45