============================================================================= 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 3.576 8.858 -1.323 -99.200 -91.000 TRP 34 1.040 -2.462 0.980 1.605 -99.200 -91.000 TRP6 34 1.020 -4.223 -0.184 0.551 -99.200 -91.000 PHE 38 1.000 -11.948 -1.317 -7.525 -99.200 -91.000 TYR 40 0.840 -14.335 4.157 -1.720 -99.200 -91.000 PHE 45 1.000 2.209 3.694 2.046 -99.200 -91.000 TYR 49 0.840 8.638 2.335 3.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrdA9 GLY 50 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 2yrdA9 GLY 50 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2yrdA9 SER 51 H -0.00 0.10 0.09 -0.55 8.46 8.10 2yrdA9 SER 51 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 2yrdA9 SER 51 HB2 -0.00 0.14 -0.21 -0.04 3.95 3.83 2yrdA9 SER 51 HB3 -0.00 -0.03 0.20 -0.04 3.93 4.06 2yrdA9 SER 52 H -0.00 0.01 -0.33 -0.55 8.46 7.59 2yrdA9 SER 52 HA -0.00 0.20 0.90 -0.75 4.49 4.83 2yrdA9 SER 52 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.81 2yrdA9 SER 52 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2yrdA9 GLY 53 H -0.00 0.19 0.01 -0.55 8.43 8.08 2yrdA9 GLY 53 HA2 -0.00 0.17 0.77 -0.51 4.01 4.43 2yrdA9 GLY 53 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 2yrdA9 SER 54 H -0.01 0.31 0.02 -0.55 8.46 8.24 2yrdA9 SER 54 HA -0.00 0.08 0.67 -0.75 4.49 4.48 2yrdA9 SER 54 HB2 -0.00 0.03 -0.25 -0.04 3.95 3.69 2yrdA9 SER 54 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.81 2yrdA9 SER 55 H -0.01 0.10 0.16 -0.55 8.46 8.17 2yrdA9 SER 55 HA -0.01 0.16 0.69 -0.75 4.49 4.58 2yrdA9 SER 55 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 2yrdA9 SER 55 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 2yrdA9 GLY 56 H -0.00 0.08 0.16 -0.55 8.43 8.12 2yrdA9 GLY 56 HA2 -0.00 0.15 0.32 -0.51 4.01 3.98 2yrdA9 GLY 56 HA3 0.00 0.01 0.34 -0.51 4.01 3.86 2yrdA9 GLU 57 H 0.01 0.20 0.13 -0.55 8.60 8.39 2yrdA9 GLU 57 HA -0.00 0.22 0.91 -0.75 4.29 4.67 2yrdA9 GLU 57 HB2 0.01 -0.05 -0.01 -0.04 2.09 1.99 2yrdA9 GLU 57 HB3 -0.00 0.11 0.01 -0.04 1.99 2.06 2yrdA9 GLU 57 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 2yrdA9 GLU 57 HG3 0.00 0.11 -0.07 -0.04 2.34 2.34 2yrdA9 PRO 58 HA -0.04 -0.01 0.46 -0.51 4.44 4.34 2yrdA9 PRO 58 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.17 2yrdA9 PRO 58 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 2yrdA9 PRO 58 HG2 -0.02 0.05 0.12 -0.04 2.03 2.13 2yrdA9 PRO 58 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2yrdA9 PRO 58 HD2 -0.01 0.12 0.23 -0.04 3.68 3.97 2yrdA9 PRO 58 HD3 -0.01 0.16 0.19 -0.04 3.65 3.94 2yrdA9 VAL 59 H -0.10 0.09 0.19 -0.55 8.24 7.86 2yrdA9 VAL 59 HA -0.10 0.11 0.52 -0.75 4.13 3.91 2yrdA9 VAL 59 HB -0.35 -0.08 0.18 -0.04 2.12 1.82 2yrdA9 VAL 59 HG13 -0.56 0.02 -0.17 -0.04 0.97 0.22 2yrdA9 VAL 59 HG23 -0.09 0.02 0.03 -0.04 0.95 0.86 2yrdA9 LEU 60 H -0.05 0.21 0.19 -0.55 8.37 8.17 2yrdA9 LEU 60 HA -0.06 0.24 0.66 -0.75 4.35 4.44 2yrdA9 LEU 60 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 2yrdA9 LEU 60 HB3 0.00 0.07 -0.06 -0.04 1.64 1.61 2yrdA9 LEU 60 HG -0.03 0.10 -0.10 -0.04 1.64 1.57 2yrdA9 LEU 60 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2yrdA9 LEU 60 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.65 2yrdA9 CYS 61 H 0.04 0.53 0.10 -0.55 8.50 8.63 2yrdA9 CYS 61 HA 0.54 0.03 0.31 -0.75 4.58 4.71 2yrdA9 CYS 61 HB2 0.25 0.09 0.06 -0.04 2.97 3.33 2yrdA9 CYS 61 HB3 0.14 -0.13 0.02 -0.04 2.97 2.95 2yrdA9 SER 62 H 0.25 0.06 0.12 -0.55 8.46 8.35 2yrdA9 SER 62 HA 0.08 0.18 0.40 -0.75 4.49 4.40 2yrdA9 SER 62 HB2 0.07 0.07 0.12 -0.04 3.95 4.16 2yrdA9 SER 62 HB3 0.02 -0.13 0.13 -0.04 3.93 3.90 2yrdA9 ARG 63 H 0.05 0.01 -0.01 -0.55 8.46 7.95 2yrdA9 ARG 63 HA 0.02 0.06 0.36 -0.75 4.34 4.02 2yrdA9 ARG 63 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 2yrdA9 ARG 63 HB3 0.04 -0.21 0.07 -0.04 1.80 1.66 2yrdA9 ARG 63 HG2 0.01 -0.14 0.06 -0.04 1.67 1.56 2yrdA9 ARG 63 HG3 0.01 0.12 0.07 -0.04 1.67 1.83 2yrdA9 ARG 63 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2yrdA9 ARG 63 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.10 2yrdA9 THR 64 H 0.01 0.11 0.20 -0.55 8.28 8.06 2yrdA9 THR 64 HA 0.01 0.22 0.45 -0.75 4.39 4.33 2yrdA9 THR 64 HB 0.01 0.05 0.14 -0.04 4.32 4.48 2yrdA9 THR 64 HG23 0.01 -0.05 0.05 -0.04 1.22 1.18 2yrdA9 THR 65 H 0.01 -0.07 -0.22 -0.55 8.28 7.46 2yrdA9 THR 65 HA -0.00 0.20 0.51 -0.75 4.39 4.34 2yrdA9 THR 65 HB -0.00 0.06 -0.03 -0.04 4.32 4.31 2yrdA9 THR 65 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2yrdA9 CYS 66 H 0.02 -0.11 -0.32 -0.55 8.50 7.54 2yrdA9 CYS 66 HA -0.02 0.12 0.46 -0.75 4.58 4.39 2yrdA9 CYS 66 HB2 0.04 -0.04 0.08 -0.04 2.97 3.01 2yrdA9 CYS 66 HB3 0.07 -0.02 0.07 -0.04 2.97 3.05 2yrdA9 ARG 67 H 0.04 0.44 -0.11 -0.55 8.46 8.28 2yrdA9 ARG 67 HA 0.04 0.18 0.25 -0.75 4.34 4.05 2yrdA9 ARG 67 HB2 -0.01 0.08 -0.29 -0.04 1.90 1.65 2yrdA9 ARG 67 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 2yrdA9 ARG 67 HG2 0.02 0.11 -0.06 -0.04 1.67 1.70 2yrdA9 ARG 67 HG3 0.00 0.09 -0.03 -0.04 1.67 1.69 2yrdA9 ARG 67 HD2 0.02 0.07 -0.01 -0.04 3.22 3.27 2yrdA9 ARG 67 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 2yrdA9 ALA 68 H 0.05 -0.18 -0.49 -0.55 8.40 7.23 2yrdA9 ALA 68 HA -0.02 0.22 0.68 -0.75 4.34 4.46 2yrdA9 ALA 68 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 2yrdA9 ALA 69 H 0.00 0.10 0.15 -0.55 8.40 8.10 2yrdA9 ALA 69 HA -0.06 0.20 0.57 -0.75 4.34 4.29 2yrdA9 ALA 69 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2yrdA9 LEU 70 H -0.14 0.15 0.13 -0.55 8.37 7.97 2yrdA9 LEU 70 HA -0.25 -0.00 0.56 -0.75 4.35 3.90 2yrdA9 LEU 70 HB2 -0.47 0.15 0.13 -0.04 1.64 1.41 2yrdA9 LEU 70 HB3 -0.19 -0.11 0.20 -0.04 1.64 1.51 2yrdA9 LEU 70 HG -0.14 0.07 -0.36 -0.04 1.64 1.17 2yrdA9 LEU 70 HD13 -0.56 0.02 -0.08 -0.04 0.93 0.27 2yrdA9 LEU 70 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.62 2yrdA9 ASN 71 H -0.05 0.09 0.24 -0.55 8.53 8.27 2yrdA9 ASN 71 HA -0.01 0.29 0.89 -0.75 4.76 5.17 2yrdA9 ASN 71 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 2yrdA9 ASN 71 HB3 0.02 0.09 0.02 -0.04 2.79 2.88 2yrdA9 ASN 71 HD21 0.06 0.24 0.06 -0.04 7.03 7.35 2yrdA9 ASN 71 HD22 0.08 -0.16 0.12 -0.04 7.74 7.73 2yrdA9 PRO 72 HA 0.03 0.16 0.37 -0.51 4.44 4.49 2yrdA9 PRO 72 HB2 0.01 0.05 0.07 -0.04 2.28 2.38 2yrdA9 PRO 72 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 2yrdA9 PRO 72 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 2yrdA9 PRO 72 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2yrdA9 PRO 72 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 2yrdA9 PRO 72 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 2yrdA9 LEU 73 H 0.01 -0.12 -0.71 -0.55 8.37 7.00 2yrdA9 LEU 73 HA 0.01 0.21 0.68 -0.75 4.35 4.49 2yrdA9 LEU 73 HB2 -0.04 -0.10 0.02 -0.04 1.64 1.48 2yrdA9 LEU 73 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.58 2yrdA9 LEU 73 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 2yrdA9 LEU 73 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2yrdA9 LEU 73 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2yrdA9 CYS 74 H 0.03 -0.01 -0.09 -0.55 8.50 7.88 2yrdA9 CYS 74 HA 0.07 -0.05 0.32 -0.75 4.58 4.16 2yrdA9 CYS 74 HB2 0.12 0.10 0.07 -0.04 2.97 3.22 2yrdA9 CYS 74 HB3 0.33 0.20 -0.14 -0.04 2.97 3.31 2yrdA9 GLN 75 H 0.10 0.11 0.14 -0.55 8.47 8.27 2yrdA9 GLN 75 HA 0.08 0.11 0.49 -0.75 4.36 4.29 2yrdA9 GLN 75 HB2 0.07 0.04 0.13 -0.04 2.15 2.36 2yrdA9 GLN 75 HB3 0.09 -0.05 0.19 -0.04 2.02 2.21 2yrdA9 GLN 75 HG2 0.06 -0.07 -0.09 -0.04 2.40 2.26 2yrdA9 GLN 75 HG3 0.06 0.05 -0.11 -0.04 2.39 2.35 2yrdA9 GLN 75 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 2yrdA9 GLN 75 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2yrdA9 VAL 76 H 0.14 0.32 0.34 -0.55 8.24 8.49 2yrdA9 VAL 76 HA 0.20 0.32 1.19 -0.75 4.13 5.09 2yrdA9 VAL 76 HB 0.32 -0.05 -0.10 -0.04 2.12 2.25 2yrdA9 VAL 76 HG13 0.34 0.04 0.05 -0.04 0.97 1.36 2yrdA9 VAL 76 HG23 0.55 -0.02 -0.32 -0.04 0.95 1.12 2yrdA9 ASP 77 H 0.21 0.76 0.19 -0.55 8.40 9.01 2yrdA9 ASP 77 HA 0.16 0.23 0.94 -0.75 4.63 5.21 2yrdA9 ASP 77 HB2 0.09 0.12 0.03 -0.04 2.71 2.90 2yrdA9 ASP 77 HB3 0.11 -0.08 0.23 -0.04 2.70 2.92 2yrdA9 TYR 78 H 0.44 0.38 -0.09 -0.55 8.29 8.46 2yrdA9 TYR 78 HA 0.07 0.04 0.26 -0.75 4.56 4.18 2yrdA9 TYR 78 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 2yrdA9 TYR 78 HB3 0.01 0.06 -0.03 -0.04 2.98 2.98 2yrdA9 TYR 78 HD2 0.08 -0.06 -0.05 -0.04 7.15 7.09 2yrdA9 TYR 78 HE2 0.10 0.04 -0.03 -0.04 6.85 6.92 2yrdA9 ARG 79 H 0.16 -0.04 -0.73 -0.55 8.46 7.30 2yrdA9 ARG 79 HA 0.07 0.10 0.44 -0.75 4.34 4.20 2yrdA9 ARG 79 HB2 0.06 0.02 0.06 -0.04 1.90 2.00 2yrdA9 ARG 79 HB3 0.08 -0.07 0.07 -0.04 1.80 1.84 2yrdA9 ARG 79 HG2 0.05 -0.01 -0.16 -0.04 1.67 1.50 2yrdA9 ARG 79 HG3 0.04 0.03 -0.15 -0.04 1.67 1.55 2yrdA9 ARG 79 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2yrdA9 ARG 79 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.19 2yrdA9 ALA 80 H 0.10 0.19 0.06 -0.55 8.40 8.21 2yrdA9 ALA 80 HA 0.04 0.17 0.66 -0.75 4.34 4.46 2yrdA9 ALA 80 HB3 0.05 -0.02 0.11 -0.04 1.41 1.50 2yrdA9 LYS 81 H 0.09 0.27 -0.84 -0.55 8.42 7.39 2yrdA9 LYS 81 HA 0.17 -0.03 0.15 -0.75 4.32 3.85 2yrdA9 LYS 81 HB2 0.05 0.06 -0.18 -0.04 1.87 1.76 2yrdA9 LYS 81 HB3 0.09 -0.10 0.18 -0.04 1.79 1.92 2yrdA9 LYS 81 HG2 -0.28 -0.05 0.04 -0.04 1.46 1.14 2yrdA9 LYS 81 HG3 -0.06 0.23 -0.02 -0.04 1.46 1.57 2yrdA9 LYS 81 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 2yrdA9 LYS 81 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.54 2yrdA9 LYS 81 HE2 -0.01 0.13 0.02 -0.04 2.99 3.09 2yrdA9 LYS 81 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.81 2yrdA9 LEU 82 H 0.27 0.07 -0.43 -0.55 8.37 7.74 2yrdA9 LEU 82 HA 0.02 0.26 0.97 -0.75 4.35 4.84 2yrdA9 LEU 82 HB2 0.05 -0.11 -0.04 -0.04 1.64 1.51 2yrdA9 LEU 82 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.41 2yrdA9 LEU 82 HG 0.03 0.33 -0.20 -0.04 1.64 1.77 2yrdA9 LEU 82 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 2yrdA9 LEU 82 HD23 -0.10 0.04 -0.09 -0.04 0.89 0.70 2yrdA9 TRP 83 H -0.28 0.48 0.15 -0.55 7.97 7.78 2yrdA9 TRP 83 HA -0.04 0.14 0.90 -0.75 4.62 4.86 2yrdA9 TRP 83 HB2 -0.16 0.05 -0.17 -0.04 3.23 2.92 2yrdA9 TRP 83 HB3 -0.59 -0.03 -0.15 -0.04 3.23 2.42 2yrdA9 TRP 83 HD1 -0.87 -0.00 -0.29 -0.04 7.22 6.02 2yrdA9 TRP 83 HE1 -0.21 0.14 -0.33 -0.04 10.20 9.76 2yrdA9 TRP 83 HE3 -0.07 0.11 -0.66 -0.04 7.59 6.93 2yrdA9 TRP 83 HZ2 -0.07 0.03 -0.12 -0.04 7.44 7.23 2yrdA9 TRP 83 HZ3 -0.03 -0.16 -0.14 -0.04 7.13 6.76 2yrdA9 TRP 83 HH2 -0.03 -0.16 -0.05 -0.04 7.19 6.90 2yrdA9 ALA 84 H 0.13 0.69 -0.03 -0.55 8.40 8.65 2yrdA9 ALA 84 HA -0.32 0.21 0.84 -0.75 4.34 4.31 2yrdA9 ALA 84 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 2yrdA9 CYS 85 H -0.19 0.44 0.20 -0.55 8.50 8.40 2yrdA9 CYS 85 HA 0.34 0.11 0.45 -0.75 4.58 4.72 2yrdA9 CYS 85 HB2 0.05 0.20 0.20 -0.04 2.97 3.38 2yrdA9 CYS 85 HB3 0.01 -0.31 0.08 -0.04 2.97 2.71 2yrdA9 ASN 86 H -0.03 0.11 0.21 -0.55 8.53 8.27 2yrdA9 ASN 86 HA -0.40 0.26 0.67 -0.75 4.76 4.53 2yrdA9 ASN 86 HB2 -0.32 0.09 0.05 -0.04 2.88 2.67 2yrdA9 ASN 86 HB3 -0.17 -0.04 0.03 -0.04 2.79 2.57 2yrdA9 ASN 86 HD21 -0.39 0.06 0.02 -0.04 7.03 6.69 2yrdA9 ASN 86 HD22 -0.08 -0.09 0.14 -0.04 7.74 7.67 2yrdA9 PHE 87 H -0.11 -0.13 0.00 -0.55 8.34 7.55 2yrdA9 PHE 87 HA -0.24 0.30 0.77 -0.75 4.62 4.70 2yrdA9 PHE 87 HB2 -0.06 -0.18 0.20 -0.04 3.15 3.06 2yrdA9 PHE 87 HB3 -0.06 0.11 0.02 -0.04 3.06 3.09 2yrdA9 PHE 87 HD2 -0.04 -0.02 0.03 -0.04 7.28 7.22 2yrdA9 PHE 87 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.34 2yrdA9 PHE 87 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 2yrdA9 CYS 88 H 0.13 0.02 0.08 -0.55 8.50 8.18 2yrdA9 CYS 88 HA 0.08 0.18 0.36 -0.75 4.58 4.45 2yrdA9 CYS 88 HB2 0.05 0.07 0.05 -0.04 2.97 3.10 2yrdA9 CYS 88 HB3 0.07 -0.02 0.11 -0.04 2.97 3.08 2yrdA9 TYR 89 H -0.12 -0.20 -0.65 -0.55 8.29 6.77 2yrdA9 TYR 89 HA -0.01 0.34 0.16 -0.75 4.56 4.29 2yrdA9 TYR 89 HB2 0.00 0.20 -0.29 -0.04 3.06 2.93 2yrdA9 TYR 89 HB3 -0.02 -0.05 0.17 -0.04 2.98 3.04 2yrdA9 TYR 89 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 2yrdA9 TYR 89 HE2 -0.02 -0.06 0.01 -0.04 6.85 6.75 2yrdA9 GLN 90 H -0.04 -0.10 -0.01 -0.55 8.47 7.77 2yrdA9 GLN 90 HA -0.06 0.28 0.94 -0.75 4.36 4.76 2yrdA9 GLN 90 HB2 -0.04 0.10 -0.13 -0.04 2.15 2.04 2yrdA9 GLN 90 HB3 -0.11 -0.17 0.02 -0.04 2.02 1.72 2yrdA9 GLN 90 HG2 -0.10 -0.13 -0.07 -0.04 2.40 2.05 2yrdA9 GLN 90 HG3 -0.20 0.17 -0.33 -0.04 2.39 1.99 2yrdA9 GLN 90 HE21 -0.11 0.23 0.07 -0.04 6.97 7.12 2yrdA9 GLN 90 HE22 -0.06 0.01 0.05 -0.04 7.69 7.65 2yrdA9 ARG 91 H -0.16 0.19 0.14 -0.55 8.46 8.08 2yrdA9 ARG 91 HA -0.43 0.17 0.69 -0.75 4.34 4.02 2yrdA9 ARG 91 HB2 -0.14 -0.02 0.15 -0.04 1.90 1.85 2yrdA9 ARG 91 HB3 -0.18 0.06 -0.06 -0.04 1.80 1.58 2yrdA9 ARG 91 HG2 -0.13 0.04 -0.13 -0.04 1.67 1.41 2yrdA9 ARG 91 HG3 -0.10 -0.03 -0.08 -0.04 1.67 1.42 2yrdA9 ARG 91 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.08 2yrdA9 ARG 91 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.08 2yrdA9 ASN 92 H -1.01 0.54 0.30 -0.55 8.53 7.81 2yrdA9 ASN 92 HA -0.30 0.17 0.91 -0.75 4.76 4.80 2yrdA9 ASN 92 HB2 -1.06 0.05 -0.03 -0.04 2.88 1.80 2yrdA9 ASN 92 HB3 -0.11 0.02 0.11 -0.04 2.79 2.77 2yrdA9 ASN 92 HD21 -0.18 -0.16 -0.13 -0.04 7.03 6.51 2yrdA9 ASN 92 HD22 -0.15 0.11 -0.04 -0.04 7.74 7.62 2yrdA9 GLN 93 H -0.07 0.11 0.17 -0.55 8.47 8.14 2yrdA9 GLN 93 HA -0.01 0.23 0.93 -0.75 4.36 4.75 2yrdA9 GLN 93 HB2 0.02 -0.04 0.12 -0.04 2.15 2.21 2yrdA9 GLN 93 HB3 0.04 0.10 0.09 -0.04 2.02 2.22 2yrdA9 GLN 93 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 2yrdA9 GLN 93 HG3 -0.01 0.11 -0.01 -0.04 2.39 2.44 2yrdA9 GLN 93 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 2yrdA9 GLN 93 HE22 -0.05 0.00 0.04 -0.04 7.69 7.64 2yrdA9 PHE 94 H 0.26 0.27 0.18 -0.55 8.34 8.50 2yrdA9 PHE 94 HA 0.14 0.00 0.32 -0.75 4.62 4.33 2yrdA9 PHE 94 HB2 -0.19 0.03 0.10 -0.04 3.15 3.04 2yrdA9 PHE 94 HB3 -0.22 0.08 0.04 -0.04 3.06 2.92 2yrdA9 PHE 94 HD2 -0.03 0.16 -0.04 -0.04 7.28 7.32 2yrdA9 PHE 94 HE2 -0.01 -0.09 -0.27 -0.04 7.38 6.97 2yrdA9 PHE 94 HZ 0.02 -0.01 -0.19 -0.04 7.32 7.10 2yrdA9 PRO 95 HA 0.08 0.15 0.43 -0.51 4.44 4.59 2yrdA9 PRO 95 HB2 0.10 -0.09 -0.12 -0.04 2.28 2.12 2yrdA9 PRO 95 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2yrdA9 PRO 95 HG2 0.20 -0.03 -0.04 -0.04 2.03 2.11 2yrdA9 PRO 95 HG3 0.08 0.04 0.00 -0.04 2.03 2.11 2yrdA9 PRO 95 HD2 0.39 0.07 0.18 -0.04 3.68 4.28 2yrdA9 PRO 95 HD3 0.06 0.14 0.14 -0.04 3.65 3.95 2yrdA9 PRO 96 HA 0.09 0.15 0.44 -0.51 4.44 4.61 2yrdA9 PRO 96 HB2 0.06 0.04 -0.02 -0.04 2.28 2.33 2yrdA9 PRO 96 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 2yrdA9 PRO 96 HG2 0.06 -0.04 0.11 -0.04 2.03 2.12 2yrdA9 PRO 96 HG3 0.04 0.08 0.08 -0.04 2.03 2.20 2yrdA9 PRO 96 HD2 0.06 0.07 0.20 -0.04 3.68 3.98 2yrdA9 PRO 96 HD3 0.06 0.22 0.19 -0.04 3.65 4.08 2yrdA9 SER 97 H 0.09 0.15 -0.11 -0.55 8.46 8.05 2yrdA9 SER 97 HA 0.07 0.19 0.57 -0.75 4.49 4.57 2yrdA9 SER 97 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2yrdA9 SER 97 HB3 0.04 0.03 0.05 -0.04 3.93 4.02 2yrdA9 TYR 98 H 0.40 0.46 -1.03 -0.55 8.29 7.57 2yrdA9 TYR 98 HA 0.00 0.05 0.48 -0.75 4.56 4.34 2yrdA9 TYR 98 HB2 -0.01 -0.10 0.14 -0.04 3.06 3.05 2yrdA9 TYR 98 HB3 0.05 0.27 -0.01 -0.04 2.98 3.24 2yrdA9 TYR 98 HD2 -0.12 0.04 0.01 -0.04 7.15 7.04 2yrdA9 TYR 98 HE2 -0.13 -0.00 -0.00 -0.04 6.85 6.68 2yrdA9 ALA 99 H -0.06 0.27 -1.02 -0.55 8.40 7.05 2yrdA9 ALA 99 HA -0.40 0.16 0.65 -0.75 4.34 4.00 2yrdA9 ALA 99 HB3 -0.12 0.02 0.08 -0.04 1.41 1.35 2yrdA9 GLY 100 H -0.13 0.05 -0.65 -0.55 8.43 7.16 2yrdA9 GLY 100 HA2 -0.06 0.02 0.20 -0.51 4.01 3.65 2yrdA9 GLY 100 HA3 -0.05 0.27 0.71 -0.51 4.01 4.43 2yrdA9 ILE 101 H -0.04 0.12 0.04 -0.55 8.25 7.81 2yrdA9 ILE 101 HA 0.01 0.09 0.60 -0.75 4.18 4.13 2yrdA9 ILE 101 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2yrdA9 ILE 101 HG12 0.05 -0.11 0.04 -0.04 1.49 1.43 2yrdA9 ILE 101 HG13 0.15 0.06 0.06 -0.04 1.21 1.44 2yrdA9 ILE 101 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 2yrdA9 ILE 101 HD13 0.05 0.06 -0.02 -0.04 0.88 0.94 2yrdA9 SER 102 H 0.00 0.17 0.09 -0.55 8.46 8.18 2yrdA9 SER 102 HA 0.01 0.12 0.22 -0.75 4.49 4.08 2yrdA9 SER 102 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2yrdA9 SER 102 HB3 0.00 -0.09 0.06 -0.04 3.93 3.85 2yrdA9 GLU 103 H 0.01 -0.04 -0.23 -0.55 8.60 7.80 2yrdA9 GLU 103 HA 0.03 0.09 0.30 -0.75 4.29 3.95 2yrdA9 GLU 103 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 2yrdA9 GLU 103 HB3 0.03 -0.07 -0.03 -0.04 1.99 1.89 2yrdA9 GLU 103 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2yrdA9 GLU 103 HG3 -0.02 -0.04 -0.14 -0.04 2.34 2.11 2yrdA9 LEU 104 H 0.05 -0.11 -0.34 -0.55 8.37 7.43 2yrdA9 LEU 104 HA 0.18 0.01 0.37 -0.75 4.35 4.16 2yrdA9 LEU 104 HB2 0.02 0.01 0.18 -0.04 1.64 1.80 2yrdA9 LEU 104 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 2yrdA9 LEU 104 HG 0.10 -0.10 0.02 -0.04 1.64 1.62 2yrdA9 LEU 104 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2yrdA9 LEU 104 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.69 2yrdA9 ASN 105 H 0.03 0.47 -0.02 -0.55 8.53 8.45 2yrdA9 ASN 105 HA 0.04 -0.08 0.36 -0.75 4.76 4.33 2yrdA9 ASN 105 HB2 0.01 0.03 -0.10 -0.04 2.88 2.78 2yrdA9 ASN 105 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 2yrdA9 ASN 105 HD21 -0.05 -0.16 -0.11 -0.04 7.03 6.67 2yrdA9 ASN 105 HD22 -0.01 0.23 -0.44 -0.04 7.74 7.47 2yrdA9 GLN 106 H 0.03 -0.02 0.14 -0.55 8.47 8.08 2yrdA9 GLN 106 HA 0.03 0.17 0.51 -0.75 4.36 4.31 2yrdA9 GLN 106 HB2 0.01 -0.09 0.11 -0.04 2.15 2.14 2yrdA9 GLN 106 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2yrdA9 GLN 106 HG2 0.01 0.01 0.06 -0.04 2.40 2.45 2yrdA9 GLN 106 HG3 0.04 0.04 0.07 -0.04 2.39 2.50 2yrdA9 GLN 106 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 2yrdA9 GLN 106 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 2yrdA9 PRO 107 HA 0.01 0.05 0.40 -0.51 4.44 4.38 2yrdA9 PRO 107 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.16 2yrdA9 PRO 107 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2yrdA9 PRO 107 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 2yrdA9 PRO 107 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2yrdA9 PRO 107 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2yrdA9 PRO 107 HD3 0.02 0.29 0.22 -0.04 3.65 4.14 2yrdA9 ALA 108 H 0.00 0.15 0.06 -0.55 8.40 8.07 2yrdA9 ALA 108 HA 0.00 0.26 0.70 -0.75 4.34 4.55 2yrdA9 ALA 108 HB3 0.00 0.02 0.02 -0.04 1.41 1.41