============================================================================= 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 9.117 10.056 -3.222 -99.200 -91.000 TRP 34 1.040 2.255 3.343 0.024 -99.200 -91.000 TRP6 34 1.020 0.217 2.599 -0.903 -99.200 -91.000 PHE 38 1.000 -9.049 3.883 -6.648 -99.200 -91.000 TYR 40 0.840 -9.382 8.800 -0.205 -99.200 -91.000 PHE 45 1.000 7.759 5.623 0.136 -99.200 -91.000 TYR 49 0.840 13.223 2.391 -1.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA15 GLY 50 HA2 -0.00 0.04 0.22 -0.51 4.01 3.75 2yrcA15 GLY 50 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 2yrcA15 SER 51 H -0.00 0.11 0.06 -0.55 8.46 8.08 2yrcA15 SER 51 HA -0.00 0.19 0.59 -0.75 4.49 4.52 2yrcA15 SER 51 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 2yrcA15 SER 51 HB3 -0.00 0.05 0.18 -0.04 3.93 4.11 2yrcA15 SER 52 H -0.01 0.41 -0.82 -0.55 8.46 7.50 2yrcA15 SER 52 HA -0.01 0.08 0.18 -0.75 4.49 3.98 2yrcA15 SER 52 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2yrcA15 SER 52 HB3 -0.00 0.05 -0.15 -0.04 3.93 3.79 2yrcA15 GLY 53 H -0.01 -0.09 -0.56 -0.55 8.43 7.24 2yrcA15 GLY 53 HA2 -0.00 0.21 0.86 -0.51 4.01 4.56 2yrcA15 GLY 53 HA3 -0.00 0.00 0.19 -0.51 4.01 3.69 2yrcA15 SER 54 H -0.00 0.00 0.01 -0.55 8.46 7.92 2yrcA15 SER 54 HA -0.01 -0.02 0.35 -0.75 4.49 4.07 2yrcA15 SER 54 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2yrcA15 SER 54 HB3 -0.01 -0.00 -0.09 -0.04 3.93 3.79 2yrcA15 SER 55 H -0.01 0.07 0.20 -0.55 8.46 8.18 2yrcA15 SER 55 HA -0.01 0.14 0.42 -0.75 4.49 4.29 2yrcA15 SER 55 HB2 -0.01 -0.09 0.18 -0.04 3.95 3.99 2yrcA15 SER 55 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 2yrcA15 GLY 56 H -0.01 0.06 -0.07 -0.55 8.43 7.86 2yrcA15 GLY 56 HA2 -0.01 0.21 0.59 -0.51 4.01 4.29 2yrcA15 GLY 56 HA3 -0.01 -0.03 0.27 -0.51 4.01 3.74 2yrcA15 GLU 57 H -0.01 0.21 -0.03 -0.55 8.60 8.22 2yrcA15 GLU 57 HA -0.01 0.09 0.54 -0.75 4.29 4.15 2yrcA15 GLU 57 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2yrcA15 GLU 57 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 2yrcA15 GLU 57 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.35 2yrcA15 GLU 57 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 2yrcA15 PRO 58 HA -0.06 0.03 0.43 -0.51 4.44 4.34 2yrcA15 PRO 58 HB2 -0.05 -0.02 -0.10 -0.04 2.28 2.07 2yrcA15 PRO 58 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 2yrcA15 PRO 58 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 2yrcA15 PRO 58 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 2yrcA15 PRO 58 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2yrcA15 PRO 58 HD3 -0.02 0.22 0.27 -0.04 3.65 4.08 2yrcA15 VAL 59 H -0.14 0.10 0.15 -0.55 8.24 7.81 2yrcA15 VAL 59 HA -0.10 0.14 0.53 -0.75 4.13 3.94 2yrcA15 VAL 59 HB -0.43 -0.13 0.23 -0.04 2.12 1.74 2yrcA15 VAL 59 HG13 -0.46 0.04 -0.10 -0.04 0.97 0.41 2yrcA15 VAL 59 HG23 -0.16 0.03 0.04 -0.04 0.95 0.81 2yrcA15 LEU 60 H -0.04 0.29 0.17 -0.55 8.37 8.24 2yrcA15 LEU 60 HA -0.02 -0.02 0.22 -0.75 4.35 3.78 2yrcA15 LEU 60 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2yrcA15 LEU 60 HB3 0.03 0.11 -0.11 -0.04 1.64 1.63 2yrcA15 LEU 60 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 2yrcA15 LEU 60 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2yrcA15 LEU 60 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 2yrcA15 CYS 61 H 0.10 -0.03 -0.04 -0.55 8.50 7.99 2yrcA15 CYS 61 HA 0.57 0.12 0.39 -0.75 4.58 4.90 2yrcA15 CYS 61 HB2 0.32 0.20 0.23 -0.04 2.97 3.68 2yrcA15 CYS 61 HB3 0.15 -0.18 0.14 -0.04 2.97 3.03 2yrcA15 SER 62 H 0.19 0.11 0.13 -0.55 8.46 8.34 2yrcA15 SER 62 HA 0.08 0.15 0.33 -0.75 4.49 4.30 2yrcA15 SER 62 HB2 0.04 0.07 0.12 -0.04 3.95 4.14 2yrcA15 SER 62 HB3 -0.00 -0.12 0.12 -0.04 3.93 3.88 2yrcA15 ARG 63 H 0.03 0.00 -0.09 -0.55 8.46 7.85 2yrcA15 ARG 63 HA 0.02 0.08 0.42 -0.75 4.34 4.10 2yrcA15 ARG 63 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 2yrcA15 ARG 63 HB3 0.03 -0.18 0.13 -0.04 1.80 1.74 2yrcA15 ARG 63 HG2 0.01 -0.19 0.01 -0.04 1.67 1.47 2yrcA15 ARG 63 HG3 0.01 0.12 0.06 -0.04 1.67 1.81 2yrcA15 ARG 63 HD2 0.02 -0.07 0.02 -0.04 3.22 3.14 2yrcA15 ARG 63 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 2yrcA15 THR 64 H 0.02 0.17 0.25 -0.55 8.28 8.16 2yrcA15 THR 64 HA 0.02 0.17 0.35 -0.75 4.39 4.18 2yrcA15 THR 64 HB 0.01 0.07 0.15 -0.04 4.32 4.51 2yrcA15 THR 64 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2yrcA15 THR 65 H 0.01 -0.06 -0.34 -0.55 8.28 7.33 2yrcA15 THR 65 HA -0.00 0.18 0.49 -0.75 4.39 4.30 2yrcA15 THR 65 HB -0.01 0.06 -0.01 -0.04 4.32 4.33 2yrcA15 THR 65 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 2yrcA15 CYS 66 H 0.01 -0.07 -0.28 -0.55 8.50 7.61 2yrcA15 CYS 66 HA -0.02 0.08 0.37 -0.75 4.58 4.27 2yrcA15 CYS 66 HB2 0.03 -0.03 0.11 -0.04 2.97 3.04 2yrcA15 CYS 66 HB3 0.06 -0.03 0.16 -0.04 2.97 3.12 2yrcA15 ARG 67 H 0.05 0.31 -0.03 -0.55 8.46 8.23 2yrcA15 ARG 67 HA 0.04 0.02 0.25 -0.75 4.34 3.89 2yrcA15 ARG 67 HB2 -0.02 0.27 0.13 -0.04 1.90 2.24 2yrcA15 ARG 67 HB3 -0.00 -0.08 0.14 -0.04 1.80 1.82 2yrcA15 ARG 67 HG2 0.00 -0.05 -0.73 -0.04 1.67 0.85 2yrcA15 ARG 67 HG3 -0.01 -0.00 -0.14 -0.04 1.67 1.48 2yrcA15 ARG 67 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 2yrcA15 ARG 67 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.08 2yrcA15 ALA 68 H 0.12 -0.02 -0.02 -0.55 8.40 7.94 2yrcA15 ALA 68 HA 0.09 0.23 0.81 -0.75 4.34 4.72 2yrcA15 ALA 68 HB3 0.28 -0.02 0.05 -0.04 1.41 1.68 2yrcA15 VAL 69 H 0.03 0.21 0.10 -0.55 8.24 8.03 2yrcA15 VAL 69 HA -0.09 0.19 0.31 -0.75 4.13 3.78 2yrcA15 VAL 69 HB -0.03 0.02 -0.00 -0.04 2.12 2.07 2yrcA15 VAL 69 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 2yrcA15 VAL 69 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.78 2yrcA15 LEU 70 H -0.26 0.19 0.15 -0.55 8.37 7.91 2yrcA15 LEU 70 HA -0.37 -0.01 0.36 -0.75 4.35 3.57 2yrcA15 LEU 70 HB2 -0.49 0.05 0.19 -0.04 1.64 1.34 2yrcA15 LEU 70 HB3 -0.21 -0.06 0.13 -0.04 1.64 1.46 2yrcA15 LEU 70 HG -0.18 0.05 -0.21 -0.04 1.64 1.26 2yrcA15 LEU 70 HD13 -0.69 0.01 -0.05 -0.04 0.93 0.16 2yrcA15 LEU 70 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.58 2yrcA15 ASN 71 H -0.07 0.11 0.25 -0.55 8.53 8.27 2yrcA15 ASN 71 HA -0.03 0.27 0.91 -0.75 4.76 5.15 2yrcA15 ASN 71 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.89 2yrcA15 ASN 71 HB3 0.00 0.13 -0.01 -0.04 2.79 2.87 2yrcA15 ASN 71 HD21 0.04 0.33 -0.01 -0.04 7.03 7.35 2yrcA15 ASN 71 HD22 0.06 -0.19 -0.00 -0.04 7.74 7.56 2yrcA15 PRO 72 HA 0.02 0.13 0.40 -0.51 4.44 4.48 2yrcA15 PRO 72 HB2 0.01 0.06 0.09 -0.04 2.28 2.39 2yrcA15 PRO 72 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2yrcA15 PRO 72 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 2yrcA15 PRO 72 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2yrcA15 PRO 72 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2yrcA15 PRO 72 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2yrcA15 LEU 73 H -0.00 -0.11 -0.75 -0.55 8.37 6.96 2yrcA15 LEU 73 HA -0.00 0.20 0.72 -0.75 4.35 4.51 2yrcA15 LEU 73 HB2 -0.05 -0.09 0.03 -0.04 1.64 1.49 2yrcA15 LEU 73 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.54 2yrcA15 LEU 73 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 2yrcA15 LEU 73 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2yrcA15 LEU 73 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.84 2yrcA15 CYS 74 H 0.01 -0.01 -0.05 -0.55 8.50 7.90 2yrcA15 CYS 74 HA 0.02 -0.03 0.30 -0.75 4.58 4.12 2yrcA15 CYS 74 HB2 0.11 0.09 0.08 -0.04 2.97 3.21 2yrcA15 CYS 74 HB3 0.24 0.28 -0.05 -0.04 2.97 3.40 2yrcA15 GLN 75 H 0.07 0.21 0.07 -0.55 8.47 8.27 2yrcA15 GLN 75 HA 0.07 0.19 0.73 -0.75 4.36 4.60 2yrcA15 GLN 75 HB2 0.06 -0.05 0.18 -0.04 2.15 2.31 2yrcA15 GLN 75 HB3 0.06 -0.01 0.04 -0.04 2.02 2.07 2yrcA15 GLN 75 HG2 0.04 0.04 0.00 -0.04 2.40 2.44 2yrcA15 GLN 75 HG3 0.05 0.04 -0.02 -0.04 2.39 2.42 2yrcA15 GLN 75 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 2yrcA15 GLN 75 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 2yrcA15 VAL 76 H 0.13 0.36 0.14 -0.55 8.24 8.33 2yrcA15 VAL 76 HA 0.17 0.32 1.17 -0.75 4.13 5.04 2yrcA15 VAL 76 HB 0.23 -0.04 -0.09 -0.04 2.12 2.18 2yrcA15 VAL 76 HG13 0.31 0.03 0.00 -0.04 0.97 1.27 2yrcA15 VAL 76 HG23 0.34 -0.00 -0.39 -0.04 0.95 0.86 2yrcA15 ASP 77 H 0.19 0.77 0.22 -0.55 8.40 9.04 2yrcA15 ASP 77 HA 0.16 0.23 0.94 -0.75 4.63 5.20 2yrcA15 ASP 77 HB2 0.09 0.11 0.02 -0.04 2.71 2.89 2yrcA15 ASP 77 HB3 0.10 -0.07 0.22 -0.04 2.70 2.92 2yrcA15 TYR 78 H 0.48 0.36 -0.11 -0.55 8.29 8.47 2yrcA15 TYR 78 HA -0.01 0.05 0.29 -0.75 4.56 4.14 2yrcA15 TYR 78 HB2 0.02 -0.02 0.12 -0.04 3.06 3.14 2yrcA15 TYR 78 HB3 -0.04 0.09 -0.04 -0.04 2.98 2.94 2yrcA15 TYR 78 HD2 0.06 -0.03 -0.04 -0.04 7.15 7.10 2yrcA15 TYR 78 HE2 0.09 0.06 -0.02 -0.04 6.85 6.94 2yrcA15 ARG 79 H 0.14 0.06 -0.28 -0.55 8.46 7.83 2yrcA15 ARG 79 HA 0.04 0.07 0.35 -0.75 4.34 4.04 2yrcA15 ARG 79 HB2 0.05 -0.04 0.08 -0.04 1.90 1.96 2yrcA15 ARG 79 HB3 0.04 0.01 -0.01 -0.04 1.80 1.81 2yrcA15 ARG 79 HG2 0.02 0.05 0.04 -0.04 1.67 1.73 2yrcA15 ARG 79 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2yrcA15 ARG 79 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2yrcA15 ARG 79 HD3 0.01 0.01 -0.02 -0.04 3.22 3.19 2yrcA15 ALA 80 H 0.07 0.18 -0.15 -0.55 8.40 7.94 2yrcA15 ALA 80 HA 0.02 0.12 0.64 -0.75 4.34 4.37 2yrcA15 ALA 80 HB3 0.04 -0.03 0.05 -0.04 1.41 1.43 2yrcA15 LYS 81 H 0.04 0.35 -0.35 -0.55 8.42 7.91 2yrcA15 LYS 81 HA -0.13 -0.07 0.24 -0.75 4.32 3.60 2yrcA15 LYS 81 HB2 -0.01 0.20 0.07 -0.04 1.87 2.08 2yrcA15 LYS 81 HB3 -0.16 -0.13 0.19 -0.04 1.79 1.65 2yrcA15 LYS 81 HG2 -0.44 -0.04 0.02 -0.04 1.46 0.95 2yrcA15 LYS 81 HG3 -0.13 0.16 -0.27 -0.04 1.46 1.19 2yrcA15 LYS 81 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 2yrcA15 LYS 81 HD3 -0.22 -0.06 -0.01 -0.04 1.68 1.35 2yrcA15 LYS 81 HE2 -0.08 0.12 -0.02 -0.04 2.99 2.97 2yrcA15 LYS 81 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2yrcA15 LEU 82 H 0.31 0.09 -0.21 -0.55 8.37 8.02 2yrcA15 LEU 82 HA 0.12 0.25 0.88 -0.75 4.35 4.84 2yrcA15 LEU 82 HB2 0.07 -0.08 -0.11 -0.04 1.64 1.47 2yrcA15 LEU 82 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.43 2yrcA15 LEU 82 HG 0.06 0.25 -0.27 -0.04 1.64 1.64 2yrcA15 LEU 82 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.76 2yrcA15 LEU 82 HD23 -0.07 0.00 -0.23 -0.04 0.89 0.55 2yrcA15 TRP 83 H -0.14 0.56 0.13 -0.55 7.97 7.97 2yrcA15 TRP 83 HA -0.07 0.10 0.90 -0.75 4.62 4.79 2yrcA15 TRP 83 HB2 -0.19 0.03 -0.13 -0.04 3.23 2.90 2yrcA15 TRP 83 HB3 -0.57 -0.03 -0.13 -0.04 3.23 2.45 2yrcA15 TRP 83 HD1 -0.57 -0.02 -0.40 -0.04 7.22 6.19 2yrcA15 TRP 83 HE1 -0.16 0.14 -0.19 -0.04 10.20 9.95 2yrcA15 TRP 83 HE3 -0.09 0.09 -0.48 -0.04 7.59 7.07 2yrcA15 TRP 83 HZ2 -0.06 0.03 -0.08 -0.04 7.44 7.29 2yrcA15 TRP 83 HZ3 -0.05 -0.12 -0.13 -0.04 7.13 6.79 2yrcA15 TRP 83 HH2 -0.03 -0.13 -0.00 -0.04 7.19 6.99 2yrcA15 ALA 84 H 0.04 0.62 0.07 -0.55 8.40 8.58 2yrcA15 ALA 84 HA -0.37 0.14 0.65 -0.75 4.34 4.00 2yrcA15 ALA 84 HB3 -0.02 0.06 0.01 -0.04 1.41 1.41 2yrcA15 CYS 85 H -0.27 0.32 0.12 -0.55 8.50 8.13 2yrcA15 CYS 85 HA 0.17 0.14 0.48 -0.75 4.58 4.62 2yrcA15 CYS 85 HB2 -0.16 0.21 0.21 -0.04 2.97 3.19 2yrcA15 CYS 85 HB3 -0.09 -0.32 0.06 -0.04 2.97 2.58 2yrcA15 ASN 86 H -0.13 0.12 0.18 -0.55 8.53 8.15 2yrcA15 ASN 86 HA -0.39 0.26 0.66 -0.75 4.76 4.53 2yrcA15 ASN 86 HB2 -0.35 0.10 0.02 -0.04 2.88 2.61 2yrcA15 ASN 86 HB3 -0.23 -0.03 -0.01 -0.04 2.79 2.48 2yrcA15 ASN 86 HD21 -0.22 -0.03 0.04 -0.04 7.03 6.77 2yrcA15 ASN 86 HD22 -0.61 0.06 -0.01 -0.04 7.74 7.13 2yrcA15 PHE 87 H -0.24 -0.13 -0.00 -0.55 8.34 7.42 2yrcA15 PHE 87 HA -0.29 0.30 0.76 -0.75 4.62 4.65 2yrcA15 PHE 87 HB2 -0.08 -0.20 0.18 -0.04 3.15 3.00 2yrcA15 PHE 87 HB3 -0.08 0.12 0.01 -0.04 3.06 3.07 2yrcA15 PHE 87 HD2 -0.04 -0.02 0.00 -0.04 7.28 7.18 2yrcA15 PHE 87 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 2yrcA15 PHE 87 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2yrcA15 CYS 88 H 0.09 0.03 0.08 -0.55 8.50 8.16 2yrcA15 CYS 88 HA 0.06 0.18 0.36 -0.75 4.58 4.44 2yrcA15 CYS 88 HB2 0.03 0.08 0.07 -0.04 2.97 3.11 2yrcA15 CYS 88 HB3 0.05 -0.02 0.12 -0.04 2.97 3.08 2yrcA15 TYR 89 H -0.21 -0.18 -0.70 -0.55 8.29 6.65 2yrcA15 TYR 89 HA -0.05 0.34 0.14 -0.75 4.56 4.24 2yrcA15 TYR 89 HB2 -0.01 0.20 -0.24 -0.04 3.06 2.97 2yrcA15 TYR 89 HB3 -0.03 -0.05 0.16 -0.04 2.98 3.01 2yrcA15 TYR 89 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 2yrcA15 TYR 89 HE2 -0.02 -0.07 0.02 -0.04 6.85 6.75 2yrcA15 GLN 90 H -0.08 -0.10 -0.11 -0.55 8.47 7.63 2yrcA15 GLN 90 HA -0.06 0.26 0.88 -0.75 4.36 4.68 2yrcA15 GLN 90 HB2 -0.05 0.06 -0.10 -0.04 2.15 2.02 2yrcA15 GLN 90 HB3 -0.15 -0.15 0.06 -0.04 2.02 1.74 2yrcA15 GLN 90 HG2 -0.07 -0.09 -0.03 -0.04 2.40 2.16 2yrcA15 GLN 90 HG3 -0.16 0.14 -0.27 -0.04 2.39 2.06 2yrcA15 GLN 90 HE21 -0.09 0.16 0.04 -0.04 6.97 7.04 2yrcA15 GLN 90 HE22 -0.05 0.00 0.06 -0.04 7.69 7.66 2yrcA15 ARG 91 H -0.13 0.20 0.13 -0.55 8.46 8.11 2yrcA15 ARG 91 HA -0.31 0.04 0.47 -0.75 4.34 3.78 2yrcA15 ARG 91 HB2 -0.11 -0.01 0.15 -0.04 1.90 1.90 2yrcA15 ARG 91 HB3 -0.13 0.05 -0.08 -0.04 1.80 1.60 2yrcA15 ARG 91 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.50 2yrcA15 ARG 91 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.45 2yrcA15 ARG 91 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.13 2yrcA15 ARG 91 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.14 2yrcA15 ASN 92 H -0.71 0.33 0.16 -0.55 8.53 7.77 2yrcA15 ASN 92 HA -0.26 0.16 0.89 -0.75 4.76 4.79 2yrcA15 ASN 92 HB2 -1.87 0.09 0.04 -0.04 2.88 1.10 2yrcA15 ASN 92 HB3 -0.17 0.02 0.10 -0.04 2.79 2.71 2yrcA15 ASN 92 HD21 -0.23 -0.17 -0.17 -0.04 7.03 6.43 2yrcA15 ASN 92 HD22 -0.19 0.11 -0.06 -0.04 7.74 7.56 2yrcA15 GLN 93 H -0.03 0.13 0.16 -0.55 8.47 8.18 2yrcA15 GLN 93 HA 0.09 0.21 0.97 -0.75 4.36 4.88 2yrcA15 GLN 93 HB2 0.05 -0.07 0.11 -0.04 2.15 2.20 2yrcA15 GLN 93 HB3 0.11 0.14 0.06 -0.04 2.02 2.29 2yrcA15 GLN 93 HG2 0.07 0.20 0.09 -0.04 2.40 2.72 2yrcA15 GLN 93 HG3 0.00 -0.10 -0.08 -0.04 2.39 2.18 2yrcA15 GLN 93 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2yrcA15 GLN 93 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2yrcA15 PHE 94 H 0.44 0.28 0.13 -0.55 8.34 8.64 2yrcA15 PHE 94 HA 0.08 0.03 0.35 -0.75 4.62 4.33 2yrcA15 PHE 94 HB2 -0.15 0.02 0.09 -0.04 3.15 3.07 2yrcA15 PHE 94 HB3 -0.28 0.08 -0.01 -0.04 3.06 2.81 2yrcA15 PHE 94 HD2 -0.21 0.18 -0.11 -0.04 7.28 7.09 2yrcA15 PHE 94 HE2 -0.25 -0.10 -0.27 -0.04 7.38 6.71 2yrcA15 PHE 94 HZ -0.42 -0.05 -0.20 -0.04 7.32 6.61 2yrcA15 PRO 95 HA 0.11 0.14 0.43 -0.51 4.44 4.61 2yrcA15 PRO 95 HB2 0.10 -0.11 -0.10 -0.04 2.28 2.13 2yrcA15 PRO 95 HB3 0.07 0.07 0.07 -0.04 2.02 2.18 2yrcA15 PRO 95 HG2 0.17 -0.03 -0.05 -0.04 2.03 2.08 2yrcA15 PRO 95 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 2yrcA15 PRO 95 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 2yrcA15 PRO 95 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 2yrcA15 PRO 96 HA 0.14 0.12 0.44 -0.51 4.44 4.63 2yrcA15 PRO 96 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 2yrcA15 PRO 96 HB3 0.07 0.04 0.12 -0.04 2.02 2.21 2yrcA15 PRO 96 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 2yrcA15 PRO 96 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2yrcA15 PRO 96 HD2 0.08 0.08 0.21 -0.04 3.68 4.00 2yrcA15 PRO 96 HD3 0.08 0.20 0.19 -0.04 3.65 4.08 2yrcA15 SER 97 H 0.09 0.09 -0.34 -0.55 8.46 7.76 2yrcA15 SER 97 HA 0.00 0.24 0.83 -0.75 4.49 4.81 2yrcA15 SER 97 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.89 2yrcA15 SER 97 HB3 0.03 -0.03 0.09 -0.04 3.93 3.98 2yrcA15 TYR 98 H 0.20 0.24 -0.45 -0.55 8.29 7.73 2yrcA15 TYR 98 HA 0.01 0.10 0.62 -0.75 4.56 4.54 2yrcA15 TYR 98 HB2 0.07 -0.05 0.03 -0.04 3.06 3.06 2yrcA15 TYR 98 HB3 0.08 0.16 0.02 -0.04 2.98 3.20 2yrcA15 TYR 98 HD2 0.03 0.16 -0.13 -0.04 7.15 7.16 2yrcA15 TYR 98 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 2yrcA15 ALA 99 H -1.28 0.05 -0.01 -0.55 8.40 6.61 2yrcA15 ALA 99 HA -0.67 0.01 0.35 -0.75 4.34 3.28 2yrcA15 ALA 99 HB3 -0.46 0.01 0.08 -0.04 1.41 1.00 2yrcA15 GLY 100 H -0.11 0.21 0.20 -0.55 8.43 8.18 2yrcA15 GLY 100 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 2yrcA15 GLY 100 HA3 -0.06 0.20 0.85 -0.51 4.01 4.49 2yrcA15 ILE 101 H -0.01 0.63 0.07 -0.55 8.25 8.39 2yrcA15 ILE 101 HA 0.01 -0.03 0.38 -0.75 4.18 3.78 2yrcA15 ILE 101 HB 0.08 0.05 0.11 -0.04 1.89 2.08 2yrcA15 ILE 101 HG12 0.01 -0.05 0.06 -0.04 1.49 1.46 2yrcA15 ILE 101 HG13 0.02 0.26 0.16 -0.04 1.21 1.61 2yrcA15 ILE 101 HG23 0.01 -0.11 -0.04 -0.04 0.93 0.74 2yrcA15 ILE 101 HD13 0.05 -0.04 0.08 -0.04 0.88 0.93 2yrcA15 SER 102 H 0.01 0.09 0.13 -0.55 8.46 8.15 2yrcA15 SER 102 HA 0.02 0.13 0.30 -0.75 4.49 4.18 2yrcA15 SER 102 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 2yrcA15 SER 102 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2yrcA15 GLU 103 H 0.02 0.02 -0.14 -0.55 8.60 7.96 2yrcA15 GLU 103 HA 0.05 0.08 0.35 -0.75 4.29 4.02 2yrcA15 GLU 103 HB2 0.02 -0.07 0.04 -0.04 2.09 2.03 2yrcA15 GLU 103 HB3 0.05 0.03 -0.09 -0.04 1.99 1.93 2yrcA15 GLU 103 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2yrcA15 GLU 103 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2yrcA15 LEU 104 H 0.08 -0.03 -0.33 -0.55 8.37 7.54 2yrcA15 LEU 104 HA 0.19 0.11 0.61 -0.75 4.35 4.51 2yrcA15 LEU 104 HB2 0.19 0.01 0.12 -0.04 1.64 1.92 2yrcA15 LEU 104 HB3 0.28 -0.00 -0.01 -0.04 1.64 1.86 2yrcA15 LEU 104 HG 0.05 -0.09 -0.10 -0.04 1.64 1.46 2yrcA15 LEU 104 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2yrcA15 LEU 104 HD23 0.14 0.01 -0.09 -0.04 0.89 0.90 2yrcA15 ASN 105 H 0.17 0.38 0.08 -0.55 8.53 8.61 2yrcA15 ASN 105 HA 0.12 0.02 0.62 -0.75 4.76 4.76 2yrcA15 ASN 105 HB2 0.06 0.40 -0.35 -0.04 2.88 2.94 2yrcA15 ASN 105 HB3 0.06 0.01 -0.13 -0.04 2.79 2.70 2yrcA15 ASN 105 HD21 0.03 -0.01 -0.14 -0.04 7.03 6.87 2yrcA15 ASN 105 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 2yrcA15 GLN 106 H 0.06 0.22 0.12 -0.55 8.47 8.31 2yrcA15 GLN 106 HA 0.07 0.19 0.73 -0.75 4.36 4.59 2yrcA15 GLN 106 HB2 0.06 0.05 0.01 -0.04 2.15 2.23 2yrcA15 GLN 106 HB3 0.10 0.01 -0.26 -0.04 2.02 1.83 2yrcA15 GLN 106 HG2 0.05 -0.06 -0.05 -0.04 2.40 2.30 2yrcA15 GLN 106 HG3 0.03 0.01 -0.37 -0.04 2.39 2.02 2yrcA15 GLN 106 HE21 0.02 0.01 -0.18 -0.04 6.97 6.78 2yrcA15 GLN 106 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.58 2yrcA15 PRO 107 HA 0.02 0.04 0.45 -0.51 4.44 4.44 2yrcA15 PRO 107 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2yrcA15 PRO 107 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2yrcA15 PRO 107 HG2 0.02 0.02 0.15 -0.04 2.03 2.18 2yrcA15 PRO 107 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2yrcA15 PRO 107 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 2yrcA15 PRO 107 HD3 0.04 0.16 0.15 -0.04 3.65 3.95 2yrcA15 ALA 108 H 0.01 0.21 0.15 -0.55 8.40 8.22 2yrcA15 ALA 108 HA 0.01 0.24 0.70 -0.75 4.34 4.54 2yrcA15 ALA 108 HB3 0.00 0.02 0.03 -0.04 1.41 1.42