============================================================================= 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 9.329 9.851 -3.043 -99.200 -91.000 TRP 34 1.040 2.719 3.867 -0.148 -99.200 -91.000 TRP6 34 1.020 0.790 2.868 -1.067 -99.200 -91.000 PHE 38 1.000 -8.485 4.004 -6.781 -99.200 -91.000 TYR 40 0.840 -8.950 9.246 -0.112 -99.200 -91.000 PHE 45 1.000 7.175 5.251 -0.259 -99.200 -91.000 TYR 49 0.840 12.514 2.253 -0.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA16 GLY 50 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.63 2yrcA16 GLY 50 HA3 0.00 -0.02 0.12 -0.51 4.01 3.59 2yrcA16 SER 51 H -0.00 0.13 0.11 -0.55 8.46 8.15 2yrcA16 SER 51 HA -0.00 0.21 0.98 -0.75 4.49 4.92 2yrcA16 SER 51 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2yrcA16 SER 51 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2yrcA16 SER 52 H -0.00 0.28 0.16 -0.55 8.46 8.36 2yrcA16 SER 52 HA -0.00 0.08 0.68 -0.75 4.49 4.50 2yrcA16 SER 52 HB2 -0.00 0.05 -0.28 -0.04 3.95 3.68 2yrcA16 SER 52 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 2yrcA16 GLY 53 H -0.00 0.13 0.00 -0.55 8.43 8.01 2yrcA16 GLY 53 HA2 -0.00 0.21 0.73 -0.51 4.01 4.43 2yrcA16 GLY 53 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 2yrcA16 SER 54 H -0.01 0.15 0.07 -0.55 8.46 8.12 2yrcA16 SER 54 HA -0.01 0.06 0.50 -0.75 4.49 4.28 2yrcA16 SER 54 HB2 -0.02 0.01 0.17 -0.04 3.95 4.08 2yrcA16 SER 54 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 2yrcA16 SER 55 H -0.00 0.42 0.21 -0.55 8.46 8.54 2yrcA16 SER 55 HA -0.00 0.03 0.27 -0.75 4.49 4.03 2yrcA16 SER 55 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2yrcA16 SER 55 HB3 0.00 -0.14 0.12 -0.04 3.93 3.87 2yrcA16 GLY 56 H -0.00 -0.04 -0.08 -0.55 8.43 7.77 2yrcA16 GLY 56 HA2 -0.01 -0.06 0.27 -0.51 4.01 3.70 2yrcA16 GLY 56 HA3 -0.01 0.30 0.79 -0.51 4.01 4.59 2yrcA16 GLU 57 H 0.01 0.03 0.12 -0.55 8.60 8.21 2yrcA16 GLU 57 HA 0.01 0.17 0.59 -0.75 4.29 4.30 2yrcA16 GLU 57 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 2yrcA16 GLU 57 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2yrcA16 GLU 57 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 2yrcA16 GLU 57 HG3 0.02 0.26 -0.09 -0.04 2.34 2.48 2yrcA16 PRO 58 HA -0.02 0.01 0.42 -0.51 4.44 4.34 2yrcA16 PRO 58 HB2 -0.01 0.01 -0.10 -0.04 2.28 2.14 2yrcA16 PRO 58 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2yrcA16 PRO 58 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 2yrcA16 PRO 58 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2yrcA16 PRO 58 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2yrcA16 PRO 58 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2yrcA16 VAL 59 H -0.06 0.08 0.13 -0.55 8.24 7.84 2yrcA16 VAL 59 HA 0.00 0.14 0.55 -0.75 4.13 4.06 2yrcA16 VAL 59 HB -0.27 -0.12 0.23 -0.04 2.12 1.92 2yrcA16 VAL 59 HG13 -0.49 0.02 -0.11 -0.04 0.97 0.35 2yrcA16 VAL 59 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 2yrcA16 LEU 60 H 0.06 0.27 0.16 -0.55 8.37 8.31 2yrcA16 LEU 60 HA 0.06 0.09 0.48 -0.75 4.35 4.24 2yrcA16 LEU 60 HB2 0.07 -0.01 0.00 -0.04 1.64 1.67 2yrcA16 LEU 60 HB3 0.06 0.07 -0.07 -0.04 1.64 1.66 2yrcA16 LEU 60 HG 0.03 0.13 -0.12 -0.04 1.64 1.64 2yrcA16 LEU 60 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2yrcA16 LEU 60 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.69 2yrcA16 CYS 61 H 0.16 0.15 -0.10 -0.55 8.50 8.17 2yrcA16 CYS 61 HA 0.48 0.07 0.42 -0.75 4.58 4.79 2yrcA16 CYS 61 HB2 0.32 0.21 0.12 -0.04 2.97 3.58 2yrcA16 CYS 61 HB3 0.14 -0.17 0.11 -0.04 2.97 3.01 2yrcA16 SER 62 H 0.04 0.12 0.14 -0.55 8.46 8.22 2yrcA16 SER 62 HA 0.04 0.13 0.31 -0.75 4.49 4.22 2yrcA16 SER 62 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 2yrcA16 SER 62 HB3 -0.06 -0.13 0.11 -0.04 3.93 3.81 2yrcA16 ARG 63 H -0.01 0.02 -0.09 -0.55 8.46 7.82 2yrcA16 ARG 63 HA -0.00 0.04 0.36 -0.75 4.34 3.99 2yrcA16 ARG 63 HB2 -0.01 0.06 0.10 -0.04 1.90 2.01 2yrcA16 ARG 63 HB3 0.02 -0.15 0.07 -0.04 1.80 1.70 2yrcA16 ARG 63 HG2 0.01 -0.16 -0.02 -0.04 1.67 1.45 2yrcA16 ARG 63 HG3 -0.00 0.12 0.04 -0.04 1.67 1.79 2yrcA16 ARG 63 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2yrcA16 ARG 63 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 2yrcA16 THR 64 H 0.01 0.11 0.22 -0.55 8.28 8.06 2yrcA16 THR 64 HA 0.01 0.21 0.43 -0.75 4.39 4.29 2yrcA16 THR 64 HB 0.01 0.06 0.15 -0.04 4.32 4.49 2yrcA16 THR 64 HG23 0.00 -0.02 0.06 -0.04 1.22 1.22 2yrcA16 THR 65 H 0.00 0.01 -0.09 -0.55 8.28 7.66 2yrcA16 THR 65 HA -0.00 0.13 0.34 -0.75 4.39 4.11 2yrcA16 THR 65 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2yrcA16 THR 65 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 2yrcA16 CYS 66 H 0.01 -0.09 -0.53 -0.55 8.50 7.34 2yrcA16 CYS 66 HA -0.02 0.12 0.49 -0.75 4.58 4.41 2yrcA16 CYS 66 HB2 0.03 -0.04 0.05 -0.04 2.97 2.97 2yrcA16 CYS 66 HB3 0.05 -0.00 0.10 -0.04 2.97 3.07 2yrcA16 ARG 67 H 0.04 0.53 -0.01 -0.55 8.46 8.47 2yrcA16 ARG 67 HA 0.07 0.09 0.30 -0.75 4.34 4.05 2yrcA16 ARG 67 HB2 0.01 0.12 -0.27 -0.04 1.90 1.72 2yrcA16 ARG 67 HB3 0.02 -0.10 0.17 -0.04 1.80 1.85 2yrcA16 ARG 67 HG2 0.02 0.09 0.12 -0.04 1.67 1.86 2yrcA16 ARG 67 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2yrcA16 ARG 67 HD2 0.05 0.14 -0.02 -0.04 3.22 3.35 2yrcA16 ARG 67 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 2yrcA16 ALA 68 H 0.10 -0.12 -0.41 -0.55 8.40 7.42 2yrcA16 ALA 68 HA 0.03 0.19 0.71 -0.75 4.34 4.51 2yrcA16 ALA 68 HB3 0.14 -0.02 0.01 -0.04 1.41 1.50 2yrcA16 VAL 69 H 0.04 0.16 0.16 -0.55 8.24 8.04 2yrcA16 VAL 69 HA -0.00 0.17 0.43 -0.75 4.13 3.97 2yrcA16 VAL 69 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 2yrcA16 VAL 69 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.89 2yrcA16 VAL 69 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2yrcA16 LEU 70 H -0.14 0.36 0.25 -0.55 8.37 8.30 2yrcA16 LEU 70 HA -0.21 -0.06 0.35 -0.75 4.35 3.68 2yrcA16 LEU 70 HB2 -0.56 0.06 0.14 -0.04 1.64 1.25 2yrcA16 LEU 70 HB3 -0.21 -0.08 0.11 -0.04 1.64 1.42 2yrcA16 LEU 70 HG -0.16 0.08 -0.27 -0.04 1.64 1.24 2yrcA16 LEU 70 HD13 -0.64 0.01 -0.07 -0.04 0.93 0.18 2yrcA16 LEU 70 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.50 2yrcA16 ASN 71 H -0.03 0.06 0.23 -0.55 8.53 8.24 2yrcA16 ASN 71 HA -0.01 0.29 0.92 -0.75 4.76 5.21 2yrcA16 ASN 71 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 2yrcA16 ASN 71 HB3 0.05 0.16 0.03 -0.04 2.79 2.98 2yrcA16 ASN 71 HD21 0.11 0.60 -0.06 -0.04 7.03 7.64 2yrcA16 ASN 71 HD22 0.16 -0.18 -0.03 -0.04 7.74 7.65 2yrcA16 PRO 72 HA 0.02 0.13 0.39 -0.51 4.44 4.46 2yrcA16 PRO 72 HB2 0.01 0.05 0.10 -0.04 2.28 2.40 2yrcA16 PRO 72 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2yrcA16 PRO 72 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 2yrcA16 PRO 72 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 2yrcA16 PRO 72 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2yrcA16 PRO 72 HD3 0.00 0.19 0.18 -0.04 3.65 3.99 2yrcA16 LEU 73 H -0.01 -0.13 -0.79 -0.55 8.37 6.89 2yrcA16 LEU 73 HA -0.01 0.20 0.74 -0.75 4.35 4.53 2yrcA16 LEU 73 HB2 -0.07 -0.09 0.04 -0.04 1.64 1.47 2yrcA16 LEU 73 HB3 -0.12 0.01 -0.06 -0.04 1.64 1.42 2yrcA16 LEU 73 HG -0.02 -0.00 -0.10 -0.04 1.64 1.48 2yrcA16 LEU 73 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2yrcA16 LEU 73 HD23 -0.03 0.01 0.01 -0.04 0.89 0.85 2yrcA16 CYS 74 H -0.02 -0.00 -0.04 -0.55 8.50 7.89 2yrcA16 CYS 74 HA -0.04 -0.00 0.29 -0.75 4.58 4.08 2yrcA16 CYS 74 HB2 0.09 0.09 0.01 -0.04 2.97 3.13 2yrcA16 CYS 74 HB3 0.19 0.34 0.05 -0.04 2.97 3.51 2yrcA16 GLN 75 H 0.07 0.34 0.09 -0.55 8.47 8.43 2yrcA16 GLN 75 HA 0.08 0.19 0.81 -0.75 4.36 4.68 2yrcA16 GLN 75 HB2 0.07 -0.04 0.16 -0.04 2.15 2.30 2yrcA16 GLN 75 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 2yrcA16 GLN 75 HG2 0.06 0.03 0.00 -0.04 2.40 2.45 2yrcA16 GLN 75 HG3 0.06 0.06 -0.09 -0.04 2.39 2.38 2yrcA16 GLN 75 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2yrcA16 GLN 75 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 2yrcA16 VAL 76 H 0.13 0.27 0.13 -0.55 8.24 8.22 2yrcA16 VAL 76 HA 0.19 0.06 0.75 -0.75 4.13 4.38 2yrcA16 VAL 76 HB 0.27 0.04 0.07 -0.04 2.12 2.45 2yrcA16 VAL 76 HG13 0.36 -0.07 -0.12 -0.04 0.97 1.10 2yrcA16 VAL 76 HG23 0.18 0.02 -0.17 -0.04 0.95 0.93 2yrcA16 ASP 77 H 0.13 0.31 0.03 -0.55 8.40 8.32 2yrcA16 ASP 77 HA 0.14 0.20 0.90 -0.75 4.63 5.13 2yrcA16 ASP 77 HB2 0.04 0.11 -0.02 -0.04 2.71 2.80 2yrcA16 ASP 77 HB3 0.04 -0.13 0.23 -0.04 2.70 2.80 2yrcA16 TYR 78 H 0.43 0.24 -0.18 -0.55 8.29 8.23 2yrcA16 TYR 78 HA 0.27 0.05 0.30 -0.75 4.56 4.43 2yrcA16 TYR 78 HB2 0.09 -0.01 0.07 -0.04 3.06 3.16 2yrcA16 TYR 78 HB3 0.07 0.08 -0.04 -0.04 2.98 3.05 2yrcA16 TYR 78 HD2 0.07 -0.01 -0.00 -0.04 7.15 7.17 2yrcA16 TYR 78 HE2 0.02 0.08 0.00 -0.04 6.85 6.90 2yrcA16 ARG 79 H 0.20 0.02 -0.50 -0.55 8.46 7.62 2yrcA16 ARG 79 HA 0.11 0.07 0.37 -0.75 4.34 4.14 2yrcA16 ARG 79 HB2 0.09 -0.06 0.06 -0.04 1.90 1.95 2yrcA16 ARG 79 HB3 0.06 0.05 -0.04 -0.04 1.80 1.84 2yrcA16 ARG 79 HG2 0.06 0.03 0.04 -0.04 1.67 1.77 2yrcA16 ARG 79 HG3 0.08 -0.04 0.03 -0.04 1.67 1.70 2yrcA16 ARG 79 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 2yrcA16 ARG 79 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2yrcA16 ALA 80 H 0.09 0.26 -0.05 -0.55 8.40 8.15 2yrcA16 ALA 80 HA 0.05 0.19 0.78 -0.75 4.34 4.60 2yrcA16 ALA 80 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2yrcA16 LYS 81 H 0.13 0.48 -0.63 -0.55 8.42 7.84 2yrcA16 LYS 81 HA 0.35 -0.04 0.20 -0.75 4.32 4.08 2yrcA16 LYS 81 HB2 0.08 0.06 -0.13 -0.04 1.87 1.83 2yrcA16 LYS 81 HB3 0.22 -0.08 0.19 -0.04 1.79 2.08 2yrcA16 LYS 81 HG2 0.04 -0.04 0.01 -0.04 1.46 1.44 2yrcA16 LYS 81 HG3 0.08 0.08 0.08 -0.04 1.46 1.66 2yrcA16 LYS 81 HD2 0.08 0.15 -0.15 -0.04 1.69 1.73 2yrcA16 LYS 81 HD3 0.05 -0.05 -0.15 -0.04 1.68 1.49 2yrcA16 LYS 81 HE2 0.05 -0.07 0.01 -0.04 2.99 2.94 2yrcA16 LYS 81 HE3 0.08 -0.01 0.04 -0.04 2.99 3.06 2yrcA16 LEU 82 H 0.03 0.19 -0.59 -0.55 8.37 7.45 2yrcA16 LEU 82 HA -0.29 0.21 0.95 -0.75 4.35 4.46 2yrcA16 LEU 82 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 2yrcA16 LEU 82 HB3 -0.15 -0.08 -0.15 -0.04 1.64 1.22 2yrcA16 LEU 82 HG -0.08 0.22 -0.20 -0.04 1.64 1.54 2yrcA16 LEU 82 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.73 2yrcA16 LEU 82 HD23 -0.20 -0.04 -0.29 -0.04 0.89 0.32 2yrcA16 TRP 83 H -0.59 0.59 0.19 -0.55 7.97 7.61 2yrcA16 TRP 83 HA -0.17 0.21 1.10 -0.75 4.62 5.01 2yrcA16 TRP 83 HB2 -0.16 0.04 -0.14 -0.04 3.23 2.92 2yrcA16 TRP 83 HB3 -0.54 -0.08 -0.13 -0.04 3.23 2.44 2yrcA16 TRP 83 HD1 -1.56 -0.03 -0.13 -0.04 7.22 5.45 2yrcA16 TRP 83 HE1 -0.21 0.12 -0.35 -0.04 10.20 9.71 2yrcA16 TRP 83 HE3 -0.08 0.08 -0.46 -0.04 7.59 7.08 2yrcA16 TRP 83 HZ2 -0.04 0.12 -0.18 -0.04 7.44 7.29 2yrcA16 TRP 83 HZ3 -0.03 -0.11 -0.11 -0.04 7.13 6.84 2yrcA16 TRP 83 HH2 -0.01 -0.05 -0.15 -0.04 7.19 6.93 2yrcA16 ALA 84 H 0.03 0.71 0.24 -0.55 8.40 8.84 2yrcA16 ALA 84 HA -0.29 0.08 0.59 -0.75 4.34 3.98 2yrcA16 ALA 84 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 2yrcA16 CYS 85 H -0.18 0.23 0.09 -0.55 8.50 8.09 2yrcA16 CYS 85 HA 0.16 0.13 0.47 -0.75 4.58 4.59 2yrcA16 CYS 85 HB2 -0.08 0.21 0.20 -0.04 2.97 3.25 2yrcA16 CYS 85 HB3 -0.05 -0.33 0.05 -0.04 2.97 2.60 2yrcA16 ASN 86 H -0.16 0.11 0.18 -0.55 8.53 8.11 2yrcA16 ASN 86 HA -0.61 0.26 0.65 -0.75 4.76 4.31 2yrcA16 ASN 86 HB2 -0.45 0.11 -0.02 -0.04 2.88 2.48 2yrcA16 ASN 86 HB3 -0.27 -0.01 -0.11 -0.04 2.79 2.37 2yrcA16 ASN 86 HD21 -0.68 0.07 -0.11 -0.04 7.03 6.27 2yrcA16 ASN 86 HD22 -1.59 0.02 -0.07 -0.04 7.74 6.05 2yrcA16 PHE 87 H -0.23 -0.13 -0.00 -0.55 8.34 7.43 2yrcA16 PHE 87 HA -0.17 0.29 0.71 -0.75 4.62 4.69 2yrcA16 PHE 87 HB2 -0.05 -0.21 0.18 -0.04 3.15 3.03 2yrcA16 PHE 87 HB3 -0.04 0.12 0.01 -0.04 3.06 3.11 2yrcA16 PHE 87 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 2yrcA16 PHE 87 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.35 2yrcA16 PHE 87 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2yrcA16 CYS 88 H 0.14 0.02 0.07 -0.55 8.50 8.18 2yrcA16 CYS 88 HA 0.08 0.17 0.35 -0.75 4.58 4.43 2yrcA16 CYS 88 HB2 0.03 0.07 0.03 -0.04 2.97 3.07 2yrcA16 CYS 88 HB3 0.06 -0.02 0.09 -0.04 2.97 3.07 2yrcA16 TYR 89 H -0.12 -0.19 -0.64 -0.55 8.29 6.79 2yrcA16 TYR 89 HA -0.03 0.33 0.14 -0.75 4.56 4.24 2yrcA16 TYR 89 HB2 -0.01 0.20 -0.40 -0.04 3.06 2.82 2yrcA16 TYR 89 HB3 -0.03 -0.05 0.19 -0.04 2.98 3.05 2yrcA16 TYR 89 HD2 -0.01 0.00 -0.10 -0.04 7.15 7.00 2yrcA16 TYR 89 HE2 -0.02 -0.05 0.00 -0.04 6.85 6.74 2yrcA16 GLN 90 H -0.05 -0.08 -0.05 -0.55 8.47 7.75 2yrcA16 GLN 90 HA -0.05 0.26 0.94 -0.75 4.36 4.76 2yrcA16 GLN 90 HB2 -0.04 0.13 -0.14 -0.04 2.15 2.06 2yrcA16 GLN 90 HB3 -0.10 -0.17 0.03 -0.04 2.02 1.74 2yrcA16 GLN 90 HG2 -0.09 -0.10 -0.07 -0.04 2.40 2.10 2yrcA16 GLN 90 HG3 -0.19 0.05 -0.47 -0.04 2.39 1.74 2yrcA16 GLN 90 HE21 -0.15 0.30 -0.05 -0.04 6.97 7.03 2yrcA16 GLN 90 HE22 -0.09 -0.01 0.06 -0.04 7.69 7.61 2yrcA16 ARG 91 H -0.12 0.21 0.09 -0.55 8.46 8.09 2yrcA16 ARG 91 HA -0.32 0.03 0.40 -0.75 4.34 3.69 2yrcA16 ARG 91 HB2 -0.12 -0.00 0.14 -0.04 1.90 1.87 2yrcA16 ARG 91 HB3 -0.18 0.05 -0.09 -0.04 1.80 1.54 2yrcA16 ARG 91 HG2 -0.12 0.03 -0.11 -0.04 1.67 1.42 2yrcA16 ARG 91 HG3 -0.10 -0.06 -0.07 -0.04 1.67 1.40 2yrcA16 ARG 91 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.12 2yrcA16 ARG 91 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.09 2yrcA16 ASN 92 H -0.79 0.41 0.24 -0.55 8.53 7.84 2yrcA16 ASN 92 HA -0.34 0.15 0.94 -0.75 4.76 4.76 2yrcA16 ASN 92 HB2 -1.37 0.05 0.06 -0.04 2.88 1.58 2yrcA16 ASN 92 HB3 -0.36 0.03 0.10 -0.04 2.79 2.53 2yrcA16 ASN 92 HD21 -1.44 0.06 0.10 -0.04 7.03 5.71 2yrcA16 ASN 92 HD22 -0.41 -0.17 0.05 -0.04 7.74 7.17 2yrcA16 GLN 93 H -0.19 0.10 0.16 -0.55 8.47 7.99 2yrcA16 GLN 93 HA -0.20 0.19 0.80 -0.75 4.36 4.39 2yrcA16 GLN 93 HB2 -0.05 -0.07 0.14 -0.04 2.15 2.12 2yrcA16 GLN 93 HB3 -0.02 0.14 0.05 -0.04 2.02 2.15 2yrcA16 GLN 93 HG2 -0.06 0.13 0.05 -0.04 2.40 2.48 2yrcA16 GLN 93 HG3 -0.11 -0.09 -0.05 -0.04 2.39 2.09 2yrcA16 GLN 93 HE21 -0.01 0.06 0.01 -0.04 6.97 6.99 2yrcA16 GLN 93 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.60 2yrcA16 PHE 94 H -0.01 0.36 0.24 -0.55 8.34 8.37 2yrcA16 PHE 94 HA 0.25 -0.00 0.33 -0.75 4.62 4.45 2yrcA16 PHE 94 HB2 -0.26 0.03 0.13 -0.04 3.15 3.00 2yrcA16 PHE 94 HB3 -0.46 0.10 0.00 -0.04 3.06 2.66 2yrcA16 PHE 94 HD2 -0.18 0.05 -0.00 -0.04 7.28 7.11 2yrcA16 PHE 94 HE2 -0.34 -0.07 -0.17 -0.04 7.38 6.76 2yrcA16 PHE 94 HZ -0.39 -0.07 -0.15 -0.04 7.32 6.67 2yrcA16 PRO 95 HA 0.12 0.14 0.43 -0.51 4.44 4.62 2yrcA16 PRO 95 HB2 0.13 -0.12 -0.10 -0.04 2.28 2.14 2yrcA16 PRO 95 HB3 0.13 0.07 0.08 -0.04 2.02 2.26 2yrcA16 PRO 95 HG2 0.18 -0.02 -0.11 -0.04 2.03 2.04 2yrcA16 PRO 95 HG3 0.11 0.02 -0.03 -0.04 2.03 2.10 2yrcA16 PRO 95 HD2 0.36 0.06 0.16 -0.04 3.68 4.21 2yrcA16 PRO 95 HD3 0.31 0.15 0.13 -0.04 3.65 4.20 2yrcA16 PRO 96 HA 0.15 0.16 0.44 -0.51 4.44 4.67 2yrcA16 PRO 96 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 2yrcA16 PRO 96 HB3 0.07 0.07 0.11 -0.04 2.02 2.22 2yrcA16 PRO 96 HG2 0.07 -0.02 0.10 -0.04 2.03 2.13 2yrcA16 PRO 96 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 2yrcA16 PRO 96 HD2 0.09 0.08 0.21 -0.04 3.68 4.02 2yrcA16 PRO 96 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 2yrcA16 SER 97 H 0.11 0.16 -0.16 -0.55 8.46 8.02 2yrcA16 SER 97 HA 0.05 0.19 0.68 -0.75 4.49 4.66 2yrcA16 SER 97 HB2 0.03 -0.08 0.22 -0.04 3.95 4.07 2yrcA16 SER 97 HB3 0.04 0.05 0.07 -0.04 3.93 4.05 2yrcA16 TYR 98 H 0.35 0.42 -0.88 -0.55 8.29 7.63 2yrcA16 TYR 98 HA -0.03 0.12 0.53 -0.75 4.56 4.42 2yrcA16 TYR 98 HB2 -0.11 -0.07 0.06 -0.04 3.06 2.90 2yrcA16 TYR 98 HB3 0.01 0.14 -0.06 -0.04 2.98 3.03 2yrcA16 TYR 98 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 2yrcA16 TYR 98 HE2 -0.12 -0.01 -0.01 -0.04 6.85 6.67 2yrcA16 ALA 99 H -0.10 0.12 -0.77 -0.55 8.40 7.11 2yrcA16 ALA 99 HA -0.39 0.21 0.67 -0.75 4.34 4.08 2yrcA16 ALA 99 HB3 -0.14 0.00 0.01 -0.04 1.41 1.24 2yrcA16 GLY 100 H -0.07 0.06 -0.06 -0.55 8.43 7.82 2yrcA16 GLY 100 HA2 -0.06 0.26 0.71 -0.51 4.01 4.42 2yrcA16 GLY 100 HA3 -0.04 0.01 0.30 -0.51 4.01 3.78 2yrcA16 ILE 101 H -0.06 0.25 -0.72 -0.55 8.25 7.17 2yrcA16 ILE 101 HA -0.02 0.08 0.51 -0.75 4.18 3.99 2yrcA16 ILE 101 HB -0.02 0.12 -0.10 -0.04 1.89 1.85 2yrcA16 ILE 101 HG12 -0.01 -0.13 -0.33 -0.04 1.49 0.97 2yrcA16 ILE 101 HG13 0.06 0.02 -0.06 -0.04 1.21 1.18 2yrcA16 ILE 101 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.76 2yrcA16 ILE 101 HD13 0.02 0.04 -0.07 -0.04 0.88 0.82 2yrcA16 SER 102 H -0.02 0.07 0.14 -0.55 8.46 8.10 2yrcA16 SER 102 HA -0.01 0.20 0.54 -0.75 4.49 4.46 2yrcA16 SER 102 HB2 -0.02 -0.11 0.12 -0.04 3.95 3.91 2yrcA16 SER 102 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 2yrcA16 GLU 103 H -0.02 -0.02 0.04 -0.55 8.60 8.06 2yrcA16 GLU 103 HA -0.01 0.08 0.31 -0.75 4.29 3.92 2yrcA16 GLU 103 HB2 -0.06 -0.11 0.04 -0.04 2.09 1.92 2yrcA16 GLU 103 HB3 -0.04 0.01 -0.14 -0.04 1.99 1.78 2yrcA16 GLU 103 HG2 -0.06 0.11 0.00 -0.04 2.34 2.36 2yrcA16 GLU 103 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.31 2yrcA16 LEU 104 H -0.01 -0.09 -0.43 -0.55 8.37 7.29 2yrcA16 LEU 104 HA 0.10 0.06 0.53 -0.75 4.35 4.30 2yrcA16 LEU 104 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.47 2yrcA16 LEU 104 HB3 0.04 0.07 -0.09 -0.04 1.64 1.62 2yrcA16 LEU 104 HG -0.04 -0.13 -0.13 -0.04 1.64 1.30 2yrcA16 LEU 104 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 2yrcA16 LEU 104 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 2yrcA16 ASN 105 H 0.13 0.06 0.09 -0.55 8.53 8.26 2yrcA16 ASN 105 HA 0.00 0.19 0.70 -0.75 4.76 4.91 2yrcA16 ASN 105 HB2 -0.04 -0.08 0.11 -0.04 2.88 2.84 2yrcA16 ASN 105 HB3 -0.02 0.03 -0.07 -0.04 2.79 2.68 2yrcA16 ASN 105 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.93 2yrcA16 ASN 105 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2yrcA16 GLN 106 H -0.01 0.19 0.13 -0.55 8.47 8.23 2yrcA16 GLN 106 HA -0.02 0.11 0.56 -0.75 4.36 4.25 2yrcA16 GLN 106 HB2 -0.05 0.08 0.13 -0.04 2.15 2.28 2yrcA16 GLN 106 HB3 -0.03 -0.08 0.14 -0.04 2.02 2.01 2yrcA16 GLN 106 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.28 2yrcA16 GLN 106 HG3 -0.05 0.14 -0.09 -0.04 2.39 2.35 2yrcA16 GLN 106 HE21 -0.07 0.06 0.05 -0.04 6.97 6.96 2yrcA16 GLN 106 HE22 -0.17 -0.06 0.06 -0.04 7.69 7.48 2yrcA16 PRO 107 HA -0.02 0.02 0.39 -0.51 4.44 4.33 2yrcA16 PRO 107 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 2yrcA16 PRO 107 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2yrcA16 PRO 107 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2yrcA16 PRO 107 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2yrcA16 PRO 107 HD2 -0.02 0.08 0.26 -0.04 3.68 3.97 2yrcA16 PRO 107 HD3 0.05 0.30 0.32 -0.04 3.65 4.28 2yrcA16 ALA 108 H -0.01 0.09 0.07 -0.55 8.40 8.00 2yrcA16 ALA 108 HA -0.01 0.26 0.68 -0.75 4.34 4.51 2yrcA16 ALA 108 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38