============================================================================= 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 9.548 10.241 -3.458 -99.200 -91.000 TRP 34 1.040 2.738 3.836 0.122 -99.200 -91.000 TRP6 34 1.020 0.872 2.665 -0.721 -99.200 -91.000 PHE 38 1.000 -8.741 3.508 -6.714 -99.200 -91.000 TYR 40 0.840 -7.881 9.592 2.702 -99.200 -91.000 PHE 45 1.000 7.870 5.662 -0.503 -99.200 -91.000 TYR 49 0.840 13.568 2.036 -2.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA12 GLY 50 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2yrcA12 GLY 50 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2yrcA12 SER 51 H -0.00 0.08 0.09 -0.55 8.46 8.08 2yrcA12 SER 51 HA -0.01 0.10 0.71 -0.75 4.49 4.54 2yrcA12 SER 51 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2yrcA12 SER 51 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2yrcA12 SER 52 H -0.01 0.26 0.24 -0.55 8.46 8.40 2yrcA12 SER 52 HA -0.01 0.11 0.59 -0.75 4.49 4.43 2yrcA12 SER 52 HB2 -0.01 -0.16 0.10 -0.04 3.95 3.83 2yrcA12 SER 52 HB3 -0.01 0.14 -0.25 -0.04 3.93 3.77 2yrcA12 GLY 53 H -0.01 0.05 0.06 -0.55 8.43 7.98 2yrcA12 GLY 53 HA2 -0.01 -0.06 0.41 -0.51 4.01 3.84 2yrcA12 GLY 53 HA3 -0.01 0.25 0.79 -0.51 4.01 4.53 2yrcA12 SER 54 H -0.01 0.08 0.14 -0.55 8.46 8.13 2yrcA12 SER 54 HA -0.01 -0.02 0.30 -0.75 4.49 4.01 2yrcA12 SER 54 HB2 -0.01 0.31 0.08 -0.04 3.95 4.28 2yrcA12 SER 54 HB3 -0.01 0.00 0.15 -0.04 3.93 4.03 2yrcA12 SER 55 H -0.01 -0.08 -0.14 -0.55 8.46 7.69 2yrcA12 SER 55 HA -0.02 0.12 0.26 -0.75 4.49 4.10 2yrcA12 SER 55 HB2 -0.01 0.12 -0.03 -0.04 3.95 3.99 2yrcA12 SER 55 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.84 2yrcA12 GLY 56 H -0.01 -0.10 -0.13 -0.55 8.43 7.64 2yrcA12 GLY 56 HA2 -0.01 -0.11 0.30 -0.51 4.01 3.68 2yrcA12 GLY 56 HA3 -0.02 0.35 0.85 -0.51 4.01 4.69 2yrcA12 GLU 57 H -0.01 0.04 0.12 -0.55 8.60 8.21 2yrcA12 GLU 57 HA -0.01 0.08 0.52 -0.75 4.29 4.12 2yrcA12 GLU 57 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 2yrcA12 GLU 57 HB3 -0.00 0.14 0.07 -0.04 1.99 2.15 2yrcA12 GLU 57 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 2yrcA12 GLU 57 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2yrcA12 PRO 58 HA -0.04 0.10 0.40 -0.51 4.44 4.39 2yrcA12 PRO 58 HB2 -0.03 0.04 -0.10 -0.04 2.28 2.14 2yrcA12 PRO 58 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 2yrcA12 PRO 58 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 2yrcA12 PRO 58 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2yrcA12 PRO 58 HD2 -0.01 0.04 0.21 -0.04 3.68 3.89 2yrcA12 PRO 58 HD3 -0.01 0.16 0.20 -0.04 3.65 3.95 2yrcA12 VAL 59 H -0.09 0.11 0.10 -0.55 8.24 7.82 2yrcA12 VAL 59 HA -0.06 0.10 0.41 -0.75 4.13 3.82 2yrcA12 VAL 59 HB -0.27 -0.13 0.20 -0.04 2.12 1.88 2yrcA12 VAL 59 HG13 -0.49 0.01 -0.16 -0.04 0.97 0.29 2yrcA12 VAL 59 HG23 -0.19 0.02 0.03 -0.04 0.95 0.76 2yrcA12 LEU 60 H 0.01 0.27 0.20 -0.55 8.37 8.30 2yrcA12 LEU 60 HA 0.02 0.09 0.68 -0.75 4.35 4.39 2yrcA12 LEU 60 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 2yrcA12 LEU 60 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 2yrcA12 LEU 60 HG -0.00 0.28 -0.20 -0.04 1.64 1.67 2yrcA12 LEU 60 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2yrcA12 LEU 60 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 2yrcA12 CYS 61 H 0.12 0.16 -0.19 -0.55 8.50 8.04 2yrcA12 CYS 61 HA 0.44 0.04 0.28 -0.75 4.58 4.59 2yrcA12 CYS 61 HB2 0.25 0.21 0.11 -0.04 2.97 3.49 2yrcA12 CYS 61 HB3 0.11 -0.20 0.01 -0.04 2.97 2.85 2yrcA12 SER 62 H 0.09 0.07 0.15 -0.55 8.46 8.22 2yrcA12 SER 62 HA 0.05 0.16 0.43 -0.75 4.49 4.39 2yrcA12 SER 62 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2yrcA12 SER 62 HB3 -0.02 -0.10 0.07 -0.04 3.93 3.84 2yrcA12 ARG 63 H 0.02 -0.06 -0.11 -0.55 8.46 7.75 2yrcA12 ARG 63 HA 0.01 0.07 0.28 -0.75 4.34 3.95 2yrcA12 ARG 63 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 2yrcA12 ARG 63 HB3 0.03 -0.12 -0.11 -0.04 1.80 1.56 2yrcA12 ARG 63 HG2 0.02 -0.12 -0.26 -0.04 1.67 1.26 2yrcA12 ARG 63 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 2yrcA12 ARG 63 HD2 0.04 -0.05 -0.10 -0.04 3.22 3.07 2yrcA12 ARG 63 HD3 0.02 0.07 -0.07 -0.04 3.22 3.21 2yrcA12 THR 64 H 0.01 0.06 0.15 -0.55 8.28 7.95 2yrcA12 THR 64 HA 0.01 0.30 0.74 -0.75 4.39 4.68 2yrcA12 THR 64 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 2yrcA12 THR 64 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 2yrcA12 THR 65 H 0.00 0.05 0.04 -0.55 8.28 7.83 2yrcA12 THR 65 HA -0.01 0.23 0.57 -0.75 4.39 4.43 2yrcA12 THR 65 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 2yrcA12 THR 65 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 2yrcA12 CYS 66 H -0.00 0.25 -1.07 -0.55 8.50 7.13 2yrcA12 CYS 66 HA -0.05 0.24 0.78 -0.75 4.58 4.80 2yrcA12 CYS 66 HB2 0.03 -0.03 -0.26 -0.04 2.97 2.67 2yrcA12 CYS 66 HB3 0.04 -0.03 -0.07 -0.04 2.97 2.88 2yrcA12 ARG 67 H 0.02 0.25 -0.14 -0.55 8.46 8.04 2yrcA12 ARG 67 HA 0.04 0.13 0.24 -0.75 4.34 3.99 2yrcA12 ARG 67 HB2 -0.02 0.08 -0.13 -0.04 1.90 1.78 2yrcA12 ARG 67 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 2yrcA12 ARG 67 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.49 2yrcA12 ARG 67 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.60 2yrcA12 ARG 67 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 2yrcA12 ARG 67 HD3 0.02 0.28 0.08 -0.04 3.22 3.56 2yrcA12 ALA 68 H 0.06 -0.13 -0.57 -0.55 8.40 7.21 2yrcA12 ALA 68 HA -0.02 0.16 0.57 -0.75 4.34 4.29 2yrcA12 ALA 68 HB3 0.17 -0.04 0.04 -0.04 1.41 1.54 2yrcA12 VAL 69 H 0.01 0.18 0.22 -0.55 8.24 8.10 2yrcA12 VAL 69 HA -0.05 0.29 0.50 -0.75 4.13 4.12 2yrcA12 VAL 69 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 2yrcA12 VAL 69 HG13 -0.06 0.05 -0.05 -0.04 0.97 0.87 2yrcA12 VAL 69 HG23 -0.02 0.01 0.05 -0.04 0.95 0.94 2yrcA12 LEU 70 H -0.23 0.24 0.18 -0.55 8.37 8.02 2yrcA12 LEU 70 HA -0.27 -0.06 0.32 -0.75 4.35 3.58 2yrcA12 LEU 70 HB2 -0.66 0.01 0.09 -0.04 1.64 1.04 2yrcA12 LEU 70 HB3 -0.28 -0.04 0.09 -0.04 1.64 1.37 2yrcA12 LEU 70 HG -0.20 0.03 -0.36 -0.04 1.64 1.07 2yrcA12 LEU 70 HD13 -0.48 0.02 -0.09 -0.04 0.93 0.33 2yrcA12 LEU 70 HD23 -0.41 0.01 -0.14 -0.04 0.89 0.31 2yrcA12 ASN 71 H -0.01 0.04 0.22 -0.55 8.53 8.23 2yrcA12 ASN 71 HA -0.00 0.29 0.96 -0.75 4.76 5.25 2yrcA12 ASN 71 HB2 0.04 -0.06 0.11 -0.04 2.88 2.94 2yrcA12 ASN 71 HB3 0.07 0.15 0.04 -0.04 2.79 3.01 2yrcA12 ASN 71 HD21 0.14 0.51 -0.06 -0.04 7.03 7.59 2yrcA12 ASN 71 HD22 0.23 -0.21 -0.03 -0.04 7.74 7.69 2yrcA12 PRO 72 HA 0.03 0.15 0.39 -0.51 4.44 4.49 2yrcA12 PRO 72 HB2 0.01 0.05 0.10 -0.04 2.28 2.40 2yrcA12 PRO 72 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2yrcA12 PRO 72 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 2yrcA12 PRO 72 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2yrcA12 PRO 72 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2yrcA12 PRO 72 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2yrcA12 LEU 73 H 0.03 -0.13 -0.78 -0.55 8.37 6.95 2yrcA12 LEU 73 HA 0.02 0.20 0.76 -0.75 4.35 4.57 2yrcA12 LEU 73 HB2 -0.00 -0.10 0.03 -0.04 1.64 1.52 2yrcA12 LEU 73 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.59 2yrcA12 LEU 73 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 2yrcA12 LEU 73 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2yrcA12 LEU 73 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2yrcA12 CYS 74 H 0.06 -0.00 -0.05 -0.55 8.50 7.96 2yrcA12 CYS 74 HA 0.10 0.02 0.27 -0.75 4.58 4.22 2yrcA12 CYS 74 HB2 0.14 0.12 0.05 -0.04 2.97 3.25 2yrcA12 CYS 74 HB3 0.27 0.12 -0.02 -0.04 2.97 3.30 2yrcA12 GLN 75 H 0.13 0.33 0.11 -0.55 8.47 8.49 2yrcA12 GLN 75 HA 0.10 0.26 0.84 -0.75 4.36 4.80 2yrcA12 GLN 75 HB2 0.06 -0.08 0.19 -0.04 2.15 2.28 2yrcA12 GLN 75 HB3 0.07 -0.00 0.08 -0.04 2.02 2.12 2yrcA12 GLN 75 HG2 0.07 0.04 -0.01 -0.04 2.40 2.46 2yrcA12 GLN 75 HG3 0.09 0.06 -0.12 -0.04 2.39 2.38 2yrcA12 GLN 75 HE21 0.18 0.03 -0.05 -0.04 6.97 7.09 2yrcA12 GLN 75 HE22 0.27 -0.01 -0.03 -0.04 7.69 7.88 2yrcA12 VAL 76 H 0.16 0.36 -0.03 -0.55 8.24 8.18 2yrcA12 VAL 76 HA 0.30 0.30 0.96 -0.75 4.13 4.94 2yrcA12 VAL 76 HB 0.28 -0.04 -0.10 -0.04 2.12 2.21 2yrcA12 VAL 76 HG13 0.24 0.04 0.03 -0.04 0.97 1.23 2yrcA12 VAL 76 HG23 0.55 -0.01 -0.26 -0.04 0.95 1.19 2yrcA12 ASP 77 H 0.23 0.75 0.16 -0.55 8.40 8.99 2yrcA12 ASP 77 HA 0.14 0.24 0.94 -0.75 4.63 5.20 2yrcA12 ASP 77 HB2 0.08 0.14 0.02 -0.04 2.71 2.91 2yrcA12 ASP 77 HB3 0.07 -0.14 0.23 -0.04 2.70 2.81 2yrcA12 TYR 78 H 0.43 0.37 -0.11 -0.55 8.29 8.43 2yrcA12 TYR 78 HA -0.25 0.06 0.28 -0.75 4.56 3.89 2yrcA12 TYR 78 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 2yrcA12 TYR 78 HB3 -0.10 0.05 -0.03 -0.04 2.98 2.86 2yrcA12 TYR 78 HD2 0.00 -0.06 -0.03 -0.04 7.15 7.02 2yrcA12 TYR 78 HE2 0.06 0.05 -0.03 -0.04 6.85 6.90 2yrcA12 ARG 79 H 0.09 0.02 -0.50 -0.55 8.46 7.52 2yrcA12 ARG 79 HA -0.00 0.08 0.41 -0.75 4.34 4.08 2yrcA12 ARG 79 HB2 0.03 -0.07 0.07 -0.04 1.90 1.89 2yrcA12 ARG 79 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 2yrcA12 ARG 79 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2yrcA12 ARG 79 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2yrcA12 ARG 79 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 2yrcA12 ARG 79 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2yrcA12 ALA 80 H 0.02 0.23 -0.01 -0.55 8.40 8.10 2yrcA12 ALA 80 HA -0.02 0.18 0.73 -0.75 4.34 4.47 2yrcA12 ALA 80 HB3 0.01 -0.02 0.10 -0.04 1.41 1.45 2yrcA12 LYS 81 H -0.11 0.35 -0.66 -0.55 8.42 7.44 2yrcA12 LYS 81 HA -0.52 -0.03 0.15 -0.75 4.32 3.17 2yrcA12 LYS 81 HB2 -0.09 0.05 -0.17 -0.04 1.87 1.62 2yrcA12 LYS 81 HB3 -0.23 -0.11 0.20 -0.04 1.79 1.60 2yrcA12 LYS 81 HG2 -0.29 -0.05 0.01 -0.04 1.46 1.10 2yrcA12 LYS 81 HG3 -0.52 0.09 0.08 -0.04 1.46 1.07 2yrcA12 LYS 81 HD2 -0.15 0.07 0.04 -0.04 1.69 1.61 2yrcA12 LYS 81 HD3 -0.11 -0.11 -0.32 -0.04 1.68 1.10 2yrcA12 LYS 81 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2yrcA12 LYS 81 HE3 -0.07 -0.05 -0.08 -0.04 2.99 2.76 2yrcA12 LEU 82 H 0.12 0.07 -0.50 -0.55 8.37 7.52 2yrcA12 LEU 82 HA 0.16 0.23 0.96 -0.75 4.35 4.95 2yrcA12 LEU 82 HB2 0.04 -0.06 -0.02 -0.04 1.64 1.56 2yrcA12 LEU 82 HB3 -0.00 -0.06 -0.11 -0.04 1.64 1.43 2yrcA12 LEU 82 HG 0.02 0.27 -0.17 -0.04 1.64 1.72 2yrcA12 LEU 82 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2yrcA12 LEU 82 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 2yrcA12 TRP 83 H -0.05 0.75 0.22 -0.55 7.97 8.34 2yrcA12 TRP 83 HA 0.05 0.31 0.90 -0.75 4.62 5.13 2yrcA12 TRP 83 HB2 -0.05 -0.01 -0.17 -0.04 3.23 2.96 2yrcA12 TRP 83 HB3 -0.03 -0.03 -0.20 -0.04 3.23 2.93 2yrcA12 TRP 83 HD1 -0.18 -0.05 -0.23 -0.04 7.22 6.72 2yrcA12 TRP 83 HE1 -0.14 0.22 -0.47 -0.04 10.20 9.77 2yrcA12 TRP 83 HE3 -0.03 0.04 -0.45 -0.04 7.59 7.11 2yrcA12 TRP 83 HZ2 -0.06 0.06 -0.16 -0.04 7.44 7.23 2yrcA12 TRP 83 HZ3 0.00 -0.09 -0.12 -0.04 7.13 6.88 2yrcA12 TRP 83 HH2 -0.02 -0.10 -0.13 -0.04 7.19 6.90 2yrcA12 ALA 84 H 0.08 0.51 0.08 -0.55 8.40 8.52 2yrcA12 ALA 84 HA -0.34 0.17 0.67 -0.75 4.34 4.09 2yrcA12 ALA 84 HB3 -0.20 0.03 -0.07 -0.04 1.41 1.13 2yrcA12 CYS 85 H -0.18 0.37 0.12 -0.55 8.50 8.26 2yrcA12 CYS 85 HA 0.28 0.13 0.44 -0.75 4.58 4.67 2yrcA12 CYS 85 HB2 0.02 0.23 0.21 -0.04 2.97 3.39 2yrcA12 CYS 85 HB3 0.10 -0.34 0.11 -0.04 2.97 2.80 2yrcA12 ASN 86 H 0.18 0.13 0.17 -0.55 8.53 8.46 2yrcA12 ASN 86 HA 0.07 0.26 0.63 -0.75 4.76 4.97 2yrcA12 ASN 86 HB2 -0.20 0.09 0.02 -0.04 2.88 2.75 2yrcA12 ASN 86 HB3 -0.01 0.01 -0.08 -0.04 2.79 2.67 2yrcA12 ASN 86 HD21 -0.44 0.06 -0.07 -0.04 7.03 6.54 2yrcA12 ASN 86 HD22 -0.49 0.02 -0.05 -0.04 7.74 7.17 2yrcA12 PHE 87 H 0.25 -0.15 -0.06 -0.55 8.34 7.83 2yrcA12 PHE 87 HA 0.05 0.30 0.78 -0.75 4.62 4.99 2yrcA12 PHE 87 HB2 0.06 -0.21 0.18 -0.04 3.15 3.15 2yrcA12 PHE 87 HB3 0.04 0.12 0.02 -0.04 3.06 3.21 2yrcA12 PHE 87 HD2 0.05 -0.04 0.01 -0.04 7.28 7.26 2yrcA12 PHE 87 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 2yrcA12 PHE 87 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 2yrcA12 CYS 88 H 0.27 0.01 0.07 -0.55 8.50 8.30 2yrcA12 CYS 88 HA 0.12 0.19 0.38 -0.75 4.58 4.51 2yrcA12 CYS 88 HB2 0.07 0.08 0.02 -0.04 2.97 3.09 2yrcA12 CYS 88 HB3 0.10 -0.01 0.06 -0.04 2.97 3.08 2yrcA12 TYR 89 H 0.19 -0.20 -0.55 -0.55 8.29 7.18 2yrcA12 TYR 89 HA -0.00 0.36 0.15 -0.75 4.56 4.31 2yrcA12 TYR 89 HB2 0.01 0.08 -0.44 -0.04 3.06 2.67 2yrcA12 TYR 89 HB3 -0.00 0.13 0.26 -0.04 2.98 3.33 2yrcA12 TYR 89 HD2 -0.01 0.09 0.02 -0.04 7.15 7.20 2yrcA12 TYR 89 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2yrcA12 GLN 90 H -0.05 -0.09 0.00 -0.55 8.47 7.78 2yrcA12 GLN 90 HA -0.16 0.27 0.94 -0.75 4.36 4.65 2yrcA12 GLN 90 HB2 -0.05 0.09 -0.13 -0.04 2.15 2.02 2yrcA12 GLN 90 HB3 -0.10 -0.17 0.05 -0.04 2.02 1.76 2yrcA12 GLN 90 HG2 -0.10 -0.10 -0.06 -0.04 2.40 2.09 2yrcA12 GLN 90 HG3 -0.21 0.15 -0.42 -0.04 2.39 1.87 2yrcA12 GLN 90 HE21 -0.17 0.22 0.09 -0.04 6.97 7.07 2yrcA12 GLN 90 HE22 -0.10 -0.01 0.07 -0.04 7.69 7.61 2yrcA12 ARG 91 H -0.23 0.20 0.12 -0.55 8.46 7.99 2yrcA12 ARG 91 HA -0.38 0.04 0.43 -0.75 4.34 3.68 2yrcA12 ARG 91 HB2 -0.19 -0.00 0.13 -0.04 1.90 1.80 2yrcA12 ARG 91 HB3 -0.20 0.05 -0.10 -0.04 1.80 1.51 2yrcA12 ARG 91 HG2 -0.22 -0.01 -0.10 -0.04 1.67 1.30 2yrcA12 ARG 91 HG3 -0.24 0.02 -0.03 -0.04 1.67 1.38 2yrcA12 ARG 91 HD2 -0.11 0.02 -0.08 -0.04 3.22 3.01 2yrcA12 ARG 91 HD3 -0.11 0.02 -0.06 -0.04 3.22 3.03 2yrcA12 ASN 92 H -0.77 0.43 0.18 -0.55 8.53 7.83 2yrcA12 ASN 92 HA -0.33 0.12 0.85 -0.75 4.76 4.64 2yrcA12 ASN 92 HB2 -2.05 0.05 0.04 -0.04 2.88 0.88 2yrcA12 ASN 92 HB3 -0.33 0.04 0.06 -0.04 2.79 2.52 2yrcA12 ASN 92 HD21 -2.09 0.10 0.06 -0.04 7.03 5.06 2yrcA12 ASN 92 HD22 -0.53 -0.18 -0.01 -0.04 7.74 6.98 2yrcA12 GLN 93 H -0.08 0.10 0.14 -0.55 8.47 8.09 2yrcA12 GLN 93 HA 0.14 0.21 0.80 -0.75 4.36 4.76 2yrcA12 GLN 93 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 2yrcA12 GLN 93 HB3 0.11 0.10 0.13 -0.04 2.02 2.32 2yrcA12 GLN 93 HG2 0.01 0.09 0.01 -0.04 2.40 2.47 2yrcA12 GLN 93 HG3 -0.03 -0.12 0.02 -0.04 2.39 2.22 2yrcA12 GLN 93 HE21 0.03 0.09 0.02 -0.04 6.97 7.07 2yrcA12 GLN 93 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 2yrcA12 PHE 94 H 0.53 0.36 0.21 -0.55 8.34 8.89 2yrcA12 PHE 94 HA 0.21 -0.01 0.30 -0.75 4.62 4.37 2yrcA12 PHE 94 HB2 -0.01 0.00 0.13 -0.04 3.15 3.23 2yrcA12 PHE 94 HB3 -0.06 0.12 -0.02 -0.04 3.06 3.05 2yrcA12 PHE 94 HD2 -0.12 0.09 -0.13 -0.04 7.28 7.08 2yrcA12 PHE 94 HE2 -0.24 -0.04 -0.23 -0.04 7.38 6.82 2yrcA12 PHE 94 HZ -0.44 -0.00 -0.14 -0.04 7.32 6.70 2yrcA12 PRO 95 HA 0.13 0.12 0.39 -0.51 4.44 4.57 2yrcA12 PRO 95 HB2 0.08 -0.04 -0.16 -0.04 2.28 2.11 2yrcA12 PRO 95 HB3 0.06 0.03 0.04 -0.04 2.02 2.10 2yrcA12 PRO 95 HG2 0.12 -0.02 -0.12 -0.04 2.03 1.97 2yrcA12 PRO 95 HG3 -0.09 0.01 -0.03 -0.04 2.03 1.89 2yrcA12 PRO 95 HD2 -0.16 0.06 0.14 -0.04 3.68 3.68 2yrcA12 PRO 95 HD3 -0.16 0.12 0.10 -0.04 3.65 3.68 2yrcA12 PRO 96 HA 0.11 0.13 0.43 -0.51 4.44 4.60 2yrcA12 PRO 96 HB2 0.03 0.03 -0.01 -0.04 2.28 2.30 2yrcA12 PRO 96 HB3 0.05 0.04 0.10 -0.04 2.02 2.18 2yrcA12 PRO 96 HG2 0.04 -0.05 0.13 -0.04 2.03 2.11 2yrcA12 PRO 96 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 2yrcA12 PRO 96 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 2yrcA12 PRO 96 HD3 0.08 0.18 0.17 -0.04 3.65 4.04 2yrcA12 SER 97 H 0.04 0.14 -0.09 -0.55 8.46 8.01 2yrcA12 SER 97 HA -0.13 0.22 0.89 -0.75 4.49 4.72 2yrcA12 SER 97 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.04 2yrcA12 SER 97 HB3 -0.06 0.07 0.14 -0.04 3.93 4.04 2yrcA12 TYR 98 H -0.20 0.33 -0.25 -0.55 8.29 7.61 2yrcA12 TYR 98 HA -0.03 0.15 0.47 -0.75 4.56 4.39 2yrcA12 TYR 98 HB2 0.00 -0.05 0.14 -0.04 3.06 3.10 2yrcA12 TYR 98 HB3 0.03 0.05 -0.03 -0.04 2.98 2.99 2yrcA12 TYR 98 HD2 0.05 0.08 -0.04 -0.04 7.15 7.19 2yrcA12 TYR 98 HE2 0.02 0.01 -0.03 -0.04 6.85 6.82 2yrcA12 ALA 99 H -0.10 0.31 -0.90 -0.55 8.40 7.16 2yrcA12 ALA 99 HA -0.07 0.05 0.63 -0.75 4.34 4.19 2yrcA12 ALA 99 HB3 -0.10 0.04 0.02 -0.04 1.41 1.32 2yrcA12 GLY 100 H -0.01 0.12 0.12 -0.55 8.43 8.12 2yrcA12 GLY 100 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 2yrcA12 GLY 100 HA3 -0.01 0.17 0.43 -0.51 4.01 4.10 2yrcA12 ILE 101 H 0.03 0.15 -0.33 -0.55 8.25 7.55 2yrcA12 ILE 101 HA -0.00 0.18 0.90 -0.75 4.18 4.51 2yrcA12 ILE 101 HB 0.05 0.10 0.05 -0.04 1.89 2.06 2yrcA12 ILE 101 HG12 -0.03 -0.01 -0.17 -0.04 1.49 1.23 2yrcA12 ILE 101 HG13 0.00 0.22 -0.72 -0.04 1.21 0.67 2yrcA12 ILE 101 HG23 -0.05 -0.05 -0.08 -0.04 0.93 0.72 2yrcA12 ILE 101 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 2yrcA12 SER 102 H 0.01 0.28 -0.00 -0.55 8.46 8.20 2yrcA12 SER 102 HA 0.03 0.07 0.37 -0.75 4.49 4.21 2yrcA12 SER 102 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2yrcA12 SER 102 HB3 0.02 0.07 -0.02 -0.04 3.93 3.95 2yrcA12 GLU 103 H 0.00 0.08 -0.13 -0.55 8.60 8.00 2yrcA12 GLU 103 HA 0.02 0.07 0.25 -0.75 4.29 3.88 2yrcA12 GLU 103 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 2yrcA12 GLU 103 HB3 -0.04 -0.02 -0.10 -0.04 1.99 1.79 2yrcA12 GLU 103 HG2 -0.04 0.06 -0.12 -0.04 2.34 2.20 2yrcA12 GLU 103 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.10 2yrcA12 LEU 104 H 0.03 0.04 -0.90 -0.55 8.37 6.99 2yrcA12 LEU 104 HA 0.15 0.17 0.75 -0.75 4.35 4.67 2yrcA12 LEU 104 HB2 0.07 0.06 0.14 -0.04 1.64 1.86 2yrcA12 LEU 104 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2yrcA12 LEU 104 HG -0.11 -0.10 -0.22 -0.04 1.64 1.17 2yrcA12 LEU 104 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.70 2yrcA12 LEU 104 HD23 -0.21 0.00 -0.08 -0.04 0.89 0.57 2yrcA12 ASN 105 H 0.10 0.48 0.20 -0.55 8.53 8.77 2yrcA12 ASN 105 HA 0.14 -0.02 0.32 -0.75 4.76 4.44 2yrcA12 ASN 105 HB2 0.10 -0.04 0.09 -0.04 2.88 2.99 2yrcA12 ASN 105 HB3 0.07 -0.07 0.07 -0.04 2.79 2.82 2yrcA12 ASN 105 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.90 2yrcA12 ASN 105 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.68 2yrcA12 GLN 106 H 0.07 0.43 -0.47 -0.55 8.47 7.96 2yrcA12 GLN 106 HA 0.04 -0.04 0.41 -0.75 4.36 4.02 2yrcA12 GLN 106 HB2 0.03 -0.11 0.01 -0.04 2.15 2.03 2yrcA12 GLN 106 HB3 0.04 0.06 -0.10 -0.04 2.02 1.98 2yrcA12 GLN 106 HG2 0.01 0.21 -0.08 -0.04 2.40 2.51 2yrcA12 GLN 106 HG3 0.02 -0.11 0.02 -0.04 2.39 2.28 2yrcA12 GLN 106 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2yrcA12 GLN 106 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.56 2yrcA12 PRO 107 HA -0.01 0.07 0.46 -0.51 4.44 4.44 2yrcA12 PRO 107 HB2 -0.03 -0.04 -0.02 -0.04 2.28 2.15 2yrcA12 PRO 107 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2yrcA12 PRO 107 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2yrcA12 PRO 107 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 2yrcA12 PRO 107 HD2 0.01 0.02 0.22 -0.04 3.68 3.90 2yrcA12 PRO 107 HD3 0.03 0.18 0.24 -0.04 3.65 4.05 2yrcA12 ALA 108 H -0.25 0.17 0.10 -0.55 8.40 7.88 2yrcA12 ALA 108 HA -0.11 0.21 0.63 -0.75 4.34 4.32 2yrcA12 ALA 108 HB3 -0.24 0.04 0.01 -0.04 1.41 1.18