============================================================================= 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 8.707 10.032 -3.133 -99.200 -91.000 TRP 34 1.040 2.184 3.562 0.180 -99.200 -91.000 TRP6 34 1.020 0.189 2.919 -0.902 -99.200 -91.000 PHE 38 1.000 -9.073 4.021 -6.895 -99.200 -91.000 TYR 40 0.840 -8.544 9.456 -0.111 -99.200 -91.000 PHE 45 1.000 6.871 5.225 0.346 -99.200 -91.000 TYR 49 0.840 13.218 2.497 -1.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA17 GLY 50 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.67 2yrcA17 GLY 50 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.58 2yrcA17 SER 51 H -0.01 0.10 0.12 -0.55 8.46 8.13 2yrcA17 SER 51 HA -0.00 0.18 0.85 -0.75 4.49 4.76 2yrcA17 SER 51 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.00 2yrcA17 SER 51 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2yrcA17 SER 52 H -0.01 0.04 0.14 -0.55 8.46 8.08 2yrcA17 SER 52 HA -0.00 0.08 0.70 -0.75 4.49 4.51 2yrcA17 SER 52 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 2yrcA17 SER 52 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.79 2yrcA17 GLY 53 H -0.01 0.05 0.07 -0.55 8.43 8.00 2yrcA17 GLY 53 HA2 -0.01 0.14 0.34 -0.51 4.01 3.97 2yrcA17 GLY 53 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.81 2yrcA17 SER 54 H -0.01 0.16 0.07 -0.55 8.46 8.13 2yrcA17 SER 54 HA -0.02 0.11 0.50 -0.75 4.49 4.33 2yrcA17 SER 54 HB2 -0.01 -0.07 -0.10 -0.04 3.95 3.73 2yrcA17 SER 54 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.77 2yrcA17 SER 55 H -0.02 0.29 0.02 -0.55 8.46 8.20 2yrcA17 SER 55 HA -0.01 0.13 0.71 -0.75 4.49 4.57 2yrcA17 SER 55 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.85 2yrcA17 SER 55 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2yrcA17 GLY 56 H -0.01 0.22 0.02 -0.55 8.43 8.12 2yrcA17 GLY 56 HA2 -0.01 0.06 0.78 -0.51 4.01 4.33 2yrcA17 GLY 56 HA3 -0.01 0.09 0.17 -0.51 4.01 3.75 2yrcA17 GLU 57 H -0.00 0.20 0.03 -0.55 8.60 8.29 2yrcA17 GLU 57 HA -0.01 0.23 0.92 -0.75 4.29 4.68 2yrcA17 GLU 57 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 2yrcA17 GLU 57 HB3 -0.00 0.12 0.01 -0.04 1.99 2.07 2yrcA17 GLU 57 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.35 2yrcA17 GLU 57 HG3 -0.00 -0.09 -0.34 -0.04 2.34 1.86 2yrcA17 PRO 58 HA -0.04 0.00 0.43 -0.51 4.44 4.32 2yrcA17 PRO 58 HB2 -0.04 -0.00 -0.09 -0.04 2.28 2.11 2yrcA17 PRO 58 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2yrcA17 PRO 58 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2yrcA17 PRO 58 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 2yrcA17 PRO 58 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 2yrcA17 PRO 58 HD3 -0.01 0.18 0.18 -0.04 3.65 3.95 2yrcA17 VAL 59 H -0.11 0.11 0.13 -0.55 8.24 7.82 2yrcA17 VAL 59 HA -0.08 0.18 0.59 -0.75 4.13 4.07 2yrcA17 VAL 59 HB -0.43 -0.10 0.20 -0.04 2.12 1.75 2yrcA17 VAL 59 HG13 -0.50 0.03 -0.20 -0.04 0.97 0.27 2yrcA17 VAL 59 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 2yrcA17 LEU 60 H -0.02 0.29 0.11 -0.55 8.37 8.20 2yrcA17 LEU 60 HA -0.00 -0.03 0.30 -0.75 4.35 3.87 2yrcA17 LEU 60 HB2 0.02 -0.00 0.14 -0.04 1.64 1.76 2yrcA17 LEU 60 HB3 0.03 0.11 -0.03 -0.04 1.64 1.71 2yrcA17 LEU 60 HG 0.01 0.02 0.01 -0.04 1.64 1.63 2yrcA17 LEU 60 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2yrcA17 LEU 60 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 2yrcA17 CYS 61 H 0.10 0.14 -0.12 -0.55 8.50 8.06 2yrcA17 CYS 61 HA 0.67 0.03 0.23 -0.75 4.58 4.76 2yrcA17 CYS 61 HB2 0.34 0.16 0.09 -0.04 2.97 3.51 2yrcA17 CYS 61 HB3 0.15 -0.11 -0.02 -0.04 2.97 2.96 2yrcA17 SER 62 H 0.22 0.06 0.12 -0.55 8.46 8.31 2yrcA17 SER 62 HA 0.09 0.20 0.43 -0.75 4.49 4.45 2yrcA17 SER 62 HB2 0.05 0.06 0.12 -0.04 3.95 4.13 2yrcA17 SER 62 HB3 -0.03 -0.10 0.12 -0.04 3.93 3.88 2yrcA17 ARG 63 H 0.02 0.01 -0.05 -0.55 8.46 7.88 2yrcA17 ARG 63 HA 0.01 0.08 0.38 -0.75 4.34 4.05 2yrcA17 ARG 63 HB2 -0.01 0.07 0.11 -0.04 1.90 2.03 2yrcA17 ARG 63 HB3 0.02 -0.14 0.12 -0.04 1.80 1.77 2yrcA17 ARG 63 HG2 0.01 -0.19 -0.09 -0.04 1.67 1.35 2yrcA17 ARG 63 HG3 -0.00 0.11 0.04 -0.04 1.67 1.77 2yrcA17 ARG 63 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2yrcA17 ARG 63 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 2yrcA17 THR 64 H 0.01 0.16 0.25 -0.55 8.28 8.16 2yrcA17 THR 64 HA 0.02 0.17 0.32 -0.75 4.39 4.14 2yrcA17 THR 64 HB 0.01 0.07 0.15 -0.04 4.32 4.51 2yrcA17 THR 64 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2yrcA17 THR 65 H 0.00 0.01 -0.22 -0.55 8.28 7.52 2yrcA17 THR 65 HA -0.01 0.11 0.32 -0.75 4.39 4.06 2yrcA17 THR 65 HB -0.01 0.06 -0.00 -0.04 4.32 4.33 2yrcA17 THR 65 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2yrcA17 CYS 66 H 0.01 -0.02 -0.49 -0.55 8.50 7.45 2yrcA17 CYS 66 HA -0.03 0.11 0.49 -0.75 4.58 4.40 2yrcA17 CYS 66 HB2 0.03 -0.03 0.06 -0.04 2.97 2.98 2yrcA17 CYS 66 HB3 0.05 -0.01 0.13 -0.04 2.97 3.09 2yrcA17 ARG 67 H 0.04 0.53 -0.07 -0.55 8.46 8.41 2yrcA17 ARG 67 HA 0.06 0.05 0.11 -0.75 4.34 3.80 2yrcA17 ARG 67 HB2 0.00 0.15 -0.31 -0.04 1.90 1.70 2yrcA17 ARG 67 HB3 0.01 -0.10 0.14 -0.04 1.80 1.80 2yrcA17 ARG 67 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 2yrcA17 ARG 67 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2yrcA17 ARG 67 HD2 0.04 0.02 -0.16 -0.04 3.22 3.08 2yrcA17 ARG 67 HD3 0.03 0.02 -0.10 -0.04 3.22 3.12 2yrcA17 ALA 68 H 0.07 -0.10 -0.49 -0.55 8.40 7.33 2yrcA17 ALA 68 HA -0.02 0.21 0.71 -0.75 4.34 4.49 2yrcA17 ALA 68 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 2yrcA17 VAL 69 H -0.00 0.27 0.11 -0.55 8.24 8.07 2yrcA17 VAL 69 HA -0.04 0.00 0.16 -0.75 4.13 3.49 2yrcA17 VAL 69 HB -0.02 0.08 -0.04 -0.04 2.12 2.09 2yrcA17 VAL 69 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.87 2yrcA17 VAL 69 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 2yrcA17 LEU 70 H -0.17 0.43 0.25 -0.55 8.37 8.33 2yrcA17 LEU 70 HA -0.17 -0.06 0.44 -0.75 4.35 3.81 2yrcA17 LEU 70 HB2 -0.65 0.06 0.18 -0.04 1.64 1.19 2yrcA17 LEU 70 HB3 -0.23 -0.16 0.14 -0.04 1.64 1.35 2yrcA17 LEU 70 HG -0.13 0.10 -0.28 -0.04 1.64 1.28 2yrcA17 LEU 70 HD13 -0.46 0.00 -0.04 -0.04 0.93 0.39 2yrcA17 LEU 70 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2yrcA17 ASN 71 H -0.01 0.04 0.26 -0.55 8.53 8.27 2yrcA17 ASN 71 HA -0.00 0.29 0.94 -0.75 4.76 5.23 2yrcA17 ASN 71 HB2 0.02 -0.09 0.11 -0.04 2.88 2.88 2yrcA17 ASN 71 HB3 0.05 0.17 0.06 -0.04 2.79 3.03 2yrcA17 ASN 71 HD21 0.09 0.53 -0.19 -0.04 7.03 7.42 2yrcA17 ASN 71 HD22 0.19 -0.15 -0.03 -0.04 7.74 7.72 2yrcA17 PRO 72 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2yrcA17 PRO 72 HB2 0.01 0.07 0.09 -0.04 2.28 2.41 2yrcA17 PRO 72 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2yrcA17 PRO 72 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 2yrcA17 PRO 72 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2yrcA17 PRO 72 HD2 0.01 0.09 0.23 -0.04 3.68 3.98 2yrcA17 PRO 72 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2yrcA17 LEU 73 H -0.00 -0.12 -0.72 -0.55 8.37 6.98 2yrcA17 LEU 73 HA -0.02 0.20 0.72 -0.75 4.35 4.49 2yrcA17 LEU 73 HB2 -0.06 -0.11 0.05 -0.04 1.64 1.48 2yrcA17 LEU 73 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.51 2yrcA17 LEU 73 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 2yrcA17 LEU 73 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 2yrcA17 LEU 73 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 2yrcA17 CYS 74 H -0.00 -0.03 -0.04 -0.55 8.50 7.88 2yrcA17 CYS 74 HA -0.04 -0.00 0.28 -0.75 4.58 4.07 2yrcA17 CYS 74 HB2 0.10 0.10 0.03 -0.04 2.97 3.16 2yrcA17 CYS 74 HB3 0.21 0.30 0.04 -0.04 2.97 3.48 2yrcA17 GLN 75 H 0.03 0.38 0.12 -0.55 8.47 8.46 2yrcA17 GLN 75 HA 0.02 0.22 0.80 -0.75 4.36 4.64 2yrcA17 GLN 75 HB2 0.03 -0.08 0.20 -0.04 2.15 2.26 2yrcA17 GLN 75 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 2yrcA17 GLN 75 HG2 0.03 0.13 -0.06 -0.04 2.40 2.45 2yrcA17 GLN 75 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 2yrcA17 GLN 75 HE21 0.03 0.04 -0.01 -0.04 6.97 6.98 2yrcA17 GLN 75 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 2yrcA17 VAL 76 H -0.01 0.33 0.07 -0.55 8.24 8.09 2yrcA17 VAL 76 HA 0.07 0.04 0.68 -0.75 4.13 4.17 2yrcA17 VAL 76 HB -0.26 0.05 0.15 -0.04 2.12 2.02 2yrcA17 VAL 76 HG13 -0.92 -0.02 -0.19 -0.04 0.97 -0.20 2yrcA17 VAL 76 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 2yrcA17 ASP 77 H 0.07 0.71 0.29 -0.55 8.40 8.92 2yrcA17 ASP 77 HA 0.04 0.16 0.74 -0.75 4.63 4.81 2yrcA17 ASP 77 HB2 0.03 0.09 0.12 -0.04 2.71 2.92 2yrcA17 ASP 77 HB3 0.08 -0.11 0.24 -0.04 2.70 2.87 2yrcA17 TYR 78 H -0.09 0.40 -0.47 -0.55 8.29 7.58 2yrcA17 TYR 78 HA 0.05 0.04 0.22 -0.75 4.56 4.11 2yrcA17 TYR 78 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 2yrcA17 TYR 78 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.96 2yrcA17 TYR 78 HD2 -0.10 0.00 -0.01 -0.04 7.15 7.01 2yrcA17 TYR 78 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 2yrcA17 ARG 79 H 0.16 0.02 -0.52 -0.55 8.46 7.56 2yrcA17 ARG 79 HA 0.08 0.08 0.39 -0.75 4.34 4.13 2yrcA17 ARG 79 HB2 0.07 -0.07 0.08 -0.04 1.90 1.94 2yrcA17 ARG 79 HB3 0.06 0.05 -0.02 -0.04 1.80 1.84 2yrcA17 ARG 79 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 2yrcA17 ARG 79 HG3 0.09 -0.03 0.02 -0.04 1.67 1.70 2yrcA17 ARG 79 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2yrcA17 ARG 79 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 2yrcA17 ALA 80 H 0.09 0.13 -0.02 -0.55 8.40 8.06 2yrcA17 ALA 80 HA 0.06 0.16 0.66 -0.75 4.34 4.47 2yrcA17 ALA 80 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 2yrcA17 LYS 81 H 0.15 0.41 -0.91 -0.55 8.42 7.52 2yrcA17 LYS 81 HA 0.36 -0.02 0.17 -0.75 4.32 4.08 2yrcA17 LYS 81 HB2 0.14 0.04 -0.16 -0.04 1.87 1.85 2yrcA17 LYS 81 HB3 0.25 -0.08 0.18 -0.04 1.79 2.10 2yrcA17 LYS 81 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 2yrcA17 LYS 81 HG3 0.07 0.14 -0.02 -0.04 1.46 1.61 2yrcA17 LYS 81 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2yrcA17 LYS 81 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2yrcA17 LYS 81 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2yrcA17 LYS 81 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2yrcA17 LEU 82 H 0.25 0.21 -0.57 -0.55 8.37 7.71 2yrcA17 LEU 82 HA -0.10 0.24 0.99 -0.75 4.35 4.73 2yrcA17 LEU 82 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.54 2yrcA17 LEU 82 HB3 -0.09 -0.10 -0.08 -0.04 1.64 1.32 2yrcA17 LEU 82 HG 0.02 0.27 -0.19 -0.04 1.64 1.70 2yrcA17 LEU 82 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.78 2yrcA17 LEU 82 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2yrcA17 TRP 83 H -0.42 0.44 0.13 -0.55 7.97 7.57 2yrcA17 TRP 83 HA -0.16 0.20 1.07 -0.75 4.62 4.97 2yrcA17 TRP 83 HB2 -0.20 0.02 -0.12 -0.04 3.23 2.89 2yrcA17 TRP 83 HB3 -0.74 -0.01 -0.13 -0.04 3.23 2.31 2yrcA17 TRP 83 HD1 -1.14 0.03 -0.23 -0.04 7.22 5.85 2yrcA17 TRP 83 HE1 -0.22 0.11 -0.31 -0.04 10.20 9.74 2yrcA17 TRP 83 HE3 -0.11 0.11 -0.47 -0.04 7.59 7.08 2yrcA17 TRP 83 HZ2 -0.07 -0.03 -0.09 -0.04 7.44 7.21 2yrcA17 TRP 83 HZ3 -0.05 -0.11 -0.04 -0.04 7.13 6.89 2yrcA17 TRP 83 HH2 -0.04 -0.11 0.04 -0.04 7.19 7.04 2yrcA17 ALA 84 H -0.02 0.65 0.22 -0.55 8.40 8.70 2yrcA17 ALA 84 HA -0.42 0.10 0.59 -0.75 4.34 3.86 2yrcA17 ALA 84 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 2yrcA17 CYS 85 H -0.38 0.23 0.14 -0.55 8.50 7.93 2yrcA17 CYS 85 HA 0.18 0.12 0.49 -0.75 4.58 4.62 2yrcA17 CYS 85 HB2 -0.22 0.20 0.22 -0.04 2.97 3.13 2yrcA17 CYS 85 HB3 -0.11 -0.30 0.12 -0.04 2.97 2.65 2yrcA17 ASN 86 H -0.06 0.13 0.21 -0.55 8.53 8.27 2yrcA17 ASN 86 HA -0.70 0.26 0.64 -0.75 4.76 4.21 2yrcA17 ASN 86 HB2 -0.37 0.11 0.02 -0.04 2.88 2.60 2yrcA17 ASN 86 HB3 -0.19 -0.01 -0.08 -0.04 2.79 2.46 2yrcA17 ASN 86 HD21 -0.59 0.07 -0.10 -0.04 7.03 6.37 2yrcA17 ASN 86 HD22 -0.75 0.02 -0.08 -0.04 7.74 6.89 2yrcA17 PHE 87 H -0.07 -0.16 -0.07 -0.55 8.34 7.49 2yrcA17 PHE 87 HA -0.10 0.32 0.83 -0.75 4.62 4.91 2yrcA17 PHE 87 HB2 -0.03 -0.16 0.18 -0.04 3.15 3.09 2yrcA17 PHE 87 HB3 -0.02 0.11 0.01 -0.04 3.06 3.12 2yrcA17 PHE 87 HD2 -0.01 -0.02 0.00 -0.04 7.28 7.21 2yrcA17 PHE 87 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 2yrcA17 PHE 87 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2yrcA17 CYS 88 H 0.14 0.02 0.09 -0.55 8.50 8.20 2yrcA17 CYS 88 HA 0.10 0.19 0.39 -0.75 4.58 4.51 2yrcA17 CYS 88 HB2 0.03 0.08 0.05 -0.04 2.97 3.09 2yrcA17 CYS 88 HB3 0.05 -0.00 0.10 -0.04 2.97 3.08 2yrcA17 TYR 89 H -0.11 -0.20 -0.57 -0.55 8.29 6.86 2yrcA17 TYR 89 HA -0.07 0.30 0.20 -0.75 4.56 4.24 2yrcA17 TYR 89 HB2 -0.02 0.17 -0.45 -0.04 3.06 2.72 2yrcA17 TYR 89 HB3 -0.05 -0.04 0.20 -0.04 2.98 3.05 2yrcA17 TYR 89 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.97 2yrcA17 TYR 89 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.72 2yrcA17 GLN 90 H -0.13 -0.09 -0.03 -0.55 8.47 7.67 2yrcA17 GLN 90 HA -0.09 0.27 0.95 -0.75 4.36 4.74 2yrcA17 GLN 90 HB2 -0.06 0.13 -0.12 -0.04 2.15 2.06 2yrcA17 GLN 90 HB3 -0.14 -0.19 0.05 -0.04 2.02 1.70 2yrcA17 GLN 90 HG2 -0.11 -0.12 -0.08 -0.04 2.40 2.05 2yrcA17 GLN 90 HG3 -0.21 0.10 -0.53 -0.04 2.39 1.70 2yrcA17 GLN 90 HE21 -0.05 0.04 0.01 -0.04 6.97 6.93 2yrcA17 GLN 90 HE22 -0.05 -0.09 -0.02 -0.04 7.69 7.49 2yrcA17 ARG 91 H -0.15 0.22 0.11 -0.55 8.46 8.08 2yrcA17 ARG 91 HA -0.39 0.03 0.45 -0.75 4.34 3.68 2yrcA17 ARG 91 HB2 -0.13 -0.00 0.16 -0.04 1.90 1.89 2yrcA17 ARG 91 HB3 -0.17 0.08 -0.04 -0.04 1.80 1.63 2yrcA17 ARG 91 HG2 -0.14 0.01 -0.07 -0.04 1.67 1.43 2yrcA17 ARG 91 HG3 -0.11 -0.03 -0.03 -0.04 1.67 1.46 2yrcA17 ARG 91 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2yrcA17 ARG 91 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 2yrcA17 ASN 92 H -0.85 0.33 0.27 -0.55 8.53 7.73 2yrcA17 ASN 92 HA -0.25 0.20 0.92 -0.75 4.76 4.88 2yrcA17 ASN 92 HB2 -0.90 0.04 0.03 -0.04 2.88 2.01 2yrcA17 ASN 92 HB3 -0.11 0.02 0.13 -0.04 2.79 2.78 2yrcA17 ASN 92 HD21 -1.81 0.09 0.11 -0.04 7.03 5.38 2yrcA17 ASN 92 HD22 -0.50 -0.17 0.06 -0.04 7.74 7.08 2yrcA17 GLN 93 H -0.05 0.14 0.16 -0.55 8.47 8.17 2yrcA17 GLN 93 HA -0.05 0.24 1.02 -0.75 4.36 4.82 2yrcA17 GLN 93 HB2 0.03 -0.04 0.11 -0.04 2.15 2.20 2yrcA17 GLN 93 HB3 0.06 0.12 0.07 -0.04 2.02 2.23 2yrcA17 GLN 93 HG2 -0.01 0.12 -0.05 -0.04 2.40 2.42 2yrcA17 GLN 93 HG3 -0.04 -0.11 -0.10 -0.04 2.39 2.09 2yrcA17 GLN 93 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2yrcA17 GLN 93 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 2yrcA17 PHE 94 H 0.14 0.26 0.15 -0.55 8.34 8.34 2yrcA17 PHE 94 HA 0.14 -0.03 0.32 -0.75 4.62 4.30 2yrcA17 PHE 94 HB2 -0.07 0.03 0.07 -0.04 3.15 3.14 2yrcA17 PHE 94 HB3 -0.13 0.08 0.02 -0.04 3.06 3.00 2yrcA17 PHE 94 HD2 -0.01 0.13 -0.03 -0.04 7.28 7.33 2yrcA17 PHE 94 HE2 0.00 -0.10 -0.36 -0.04 7.38 6.88 2yrcA17 PHE 94 HZ -0.06 -0.10 -0.30 -0.04 7.32 6.82 2yrcA17 PRO 95 HA 0.10 0.12 0.40 -0.51 4.44 4.55 2yrcA17 PRO 95 HB2 0.10 -0.04 -0.07 -0.04 2.28 2.22 2yrcA17 PRO 95 HB3 0.08 0.03 0.08 -0.04 2.02 2.16 2yrcA17 PRO 95 HG2 0.15 0.03 -0.16 -0.04 2.03 2.01 2yrcA17 PRO 95 HG3 0.06 -0.00 -0.00 -0.04 2.03 2.05 2yrcA17 PRO 95 HD2 0.26 0.06 0.15 -0.04 3.68 4.11 2yrcA17 PRO 95 HD3 0.09 0.10 0.12 -0.04 3.65 3.93 2yrcA17 PRO 96 HA 0.09 0.14 0.43 -0.51 4.44 4.59 2yrcA17 PRO 96 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 2yrcA17 PRO 96 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2yrcA17 PRO 96 HG2 0.06 -0.07 0.14 -0.04 2.03 2.12 2yrcA17 PRO 96 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2yrcA17 PRO 96 HD2 0.07 0.09 0.20 -0.04 3.68 4.00 2yrcA17 PRO 96 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 2yrcA17 SER 97 H 0.09 0.14 -0.06 -0.55 8.46 8.09 2yrcA17 SER 97 HA 0.10 0.16 0.73 -0.75 4.49 4.72 2yrcA17 SER 97 HB2 0.05 0.00 0.17 -0.04 3.95 4.13 2yrcA17 SER 97 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 2yrcA17 TYR 98 H 0.31 0.41 -0.05 -0.55 8.29 8.42 2yrcA17 TYR 98 HA 0.01 0.11 0.89 -0.75 4.56 4.81 2yrcA17 TYR 98 HB2 0.01 -0.03 0.16 -0.04 3.06 3.15 2yrcA17 TYR 98 HB3 0.05 0.10 -0.17 -0.04 2.98 2.91 2yrcA17 TYR 98 HD2 -0.03 0.07 0.06 -0.04 7.15 7.20 2yrcA17 TYR 98 HE2 -0.07 -0.01 -0.00 -0.04 6.85 6.72 2yrcA17 ALA 99 H -0.08 0.12 -0.28 -0.55 8.40 7.62 2yrcA17 ALA 99 HA -0.36 0.27 0.82 -0.75 4.34 4.31 2yrcA17 ALA 99 HB3 -0.16 0.01 0.12 -0.04 1.41 1.34 2yrcA17 GLY 100 H -0.07 0.00 -0.49 -0.55 8.43 7.33 2yrcA17 GLY 100 HA2 -0.05 0.16 0.51 -0.51 4.01 4.12 2yrcA17 GLY 100 HA3 -0.03 0.18 0.18 -0.51 4.01 3.82 2yrcA17 ILE 101 H -0.00 0.00 -0.02 -0.55 8.25 7.68 2yrcA17 ILE 101 HA -0.00 -0.01 0.23 -0.75 4.18 3.64 2yrcA17 ILE 101 HB 0.05 0.17 -0.02 -0.04 1.89 2.05 2yrcA17 ILE 101 HG12 0.01 0.26 0.13 -0.04 1.49 1.84 2yrcA17 ILE 101 HG13 0.03 -0.08 0.15 -0.04 1.21 1.28 2yrcA17 ILE 101 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 2yrcA17 ILE 101 HD13 0.09 -0.01 0.05 -0.04 0.88 0.97 2yrcA17 SER 102 H -0.01 0.06 0.06 -0.55 8.46 8.02 2yrcA17 SER 102 HA -0.01 0.16 0.31 -0.75 4.49 4.20 2yrcA17 SER 102 HB2 -0.00 0.05 -0.00 -0.04 3.95 3.95 2yrcA17 SER 102 HB3 -0.01 0.03 0.09 -0.04 3.93 4.01 2yrcA17 GLU 103 H 0.00 -0.03 -0.27 -0.55 8.60 7.76 2yrcA17 GLU 103 HA 0.03 0.12 0.41 -0.75 4.29 4.10 2yrcA17 GLU 103 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 2yrcA17 GLU 103 HB3 0.02 -0.10 -0.02 -0.04 1.99 1.85 2yrcA17 GLU 103 HG2 0.09 0.01 -0.25 -0.04 2.34 2.14 2yrcA17 GLU 103 HG3 0.06 0.05 -0.02 -0.04 2.34 2.38 2yrcA17 LEU 104 H 0.04 -0.09 -0.29 -0.55 8.37 7.48 2yrcA17 LEU 104 HA 0.12 0.14 0.59 -0.75 4.35 4.45 2yrcA17 LEU 104 HB2 0.12 -0.10 0.11 -0.04 1.64 1.72 2yrcA17 LEU 104 HB3 0.22 0.07 0.19 -0.04 1.64 2.08 2yrcA17 LEU 104 HG 0.25 0.06 -0.11 -0.04 1.64 1.79 2yrcA17 LEU 104 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.81 2yrcA17 LEU 104 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.97 2yrcA17 ASN 105 H 0.01 0.39 -0.78 -0.55 8.53 7.60 2yrcA17 ASN 105 HA -0.09 0.06 0.74 -0.75 4.76 4.72 2yrcA17 ASN 105 HB2 -0.04 -0.15 -0.80 -0.04 2.88 1.85 2yrcA17 ASN 105 HB3 -0.02 0.14 -0.16 -0.04 2.79 2.71 2yrcA17 ASN 105 HD21 -0.03 0.08 -0.05 -0.04 7.03 6.99 2yrcA17 ASN 105 HD22 -0.03 -0.09 -0.19 -0.04 7.74 7.38 2yrcA17 GLN 106 H -0.11 0.20 -0.02 -0.55 8.47 8.00 2yrcA17 GLN 106 HA -0.05 0.25 0.92 -0.75 4.36 4.72 2yrcA17 GLN 106 HB2 -0.09 -0.01 -0.16 -0.04 2.15 1.86 2yrcA17 GLN 106 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 2yrcA17 GLN 106 HG2 -0.06 0.05 0.04 -0.04 2.40 2.39 2yrcA17 GLN 106 HG3 -0.08 -0.06 -0.05 -0.04 2.39 2.16 2yrcA17 GLN 106 HE21 -0.04 -0.08 -0.02 -0.04 6.97 6.78 2yrcA17 GLN 106 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.64 2yrcA17 PRO 107 HA -0.05 0.02 0.42 -0.51 4.44 4.32 2yrcA17 PRO 107 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 2yrcA17 PRO 107 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2yrcA17 PRO 107 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 2yrcA17 PRO 107 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2yrcA17 PRO 107 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2yrcA17 PRO 107 HD3 -0.04 0.21 0.08 -0.04 3.65 3.86 2yrcA17 ALA 108 H -0.05 0.15 0.11 -0.55 8.40 8.07 2yrcA17 ALA 108 HA -0.03 0.03 0.21 -0.75 4.34 3.79 2yrcA17 ALA 108 HB3 -0.03 -0.00 -0.12 -0.04 1.41 1.22