============================================================================= 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 8.485 9.199 -3.762 -99.200 -91.000 TRP 34 1.040 1.954 3.263 0.239 -99.200 -91.000 TRP6 34 1.020 -0.147 2.584 -0.590 -99.200 -91.000 PHE 38 1.000 -8.656 3.786 -6.482 -99.200 -91.000 TYR 40 0.840 -8.809 9.309 0.245 -99.200 -91.000 PHE 45 1.000 7.356 5.196 0.072 -99.200 -91.000 TYR 49 0.840 13.849 1.263 -0.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA14 GLY 50 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 2yrcA14 GLY 50 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2yrcA14 SER 51 H -0.00 0.24 0.12 -0.55 8.46 8.28 2yrcA14 SER 51 HA -0.00 0.07 0.55 -0.75 4.49 4.35 2yrcA14 SER 51 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.86 2yrcA14 SER 51 HB3 -0.00 0.17 -0.28 -0.04 3.93 3.77 2yrcA14 SER 52 H -0.01 0.06 0.16 -0.55 8.46 8.12 2yrcA14 SER 52 HA -0.01 0.24 0.86 -0.75 4.49 4.82 2yrcA14 SER 52 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 2yrcA14 SER 52 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 2yrcA14 GLY 53 H -0.01 -0.06 0.15 -0.55 8.43 7.96 2yrcA14 GLY 53 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2yrcA14 GLY 53 HA3 -0.01 0.25 0.82 -0.51 4.01 4.56 2yrcA14 SER 54 H -0.01 0.01 0.13 -0.55 8.46 8.05 2yrcA14 SER 54 HA -0.03 0.22 0.89 -0.75 4.49 4.81 2yrcA14 SER 54 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.91 2yrcA14 SER 54 HB3 -0.03 0.03 -0.14 -0.04 3.93 3.75 2yrcA14 SER 55 H -0.03 0.21 0.09 -0.55 8.46 8.17 2yrcA14 SER 55 HA -0.02 0.15 0.84 -0.75 4.49 4.71 2yrcA14 SER 55 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.87 2yrcA14 SER 55 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 2yrcA14 GLY 56 H -0.02 0.19 0.06 -0.55 8.43 8.11 2yrcA14 GLY 56 HA2 -0.03 0.28 0.98 -0.51 4.01 4.74 2yrcA14 GLY 56 HA3 -0.02 -0.06 0.36 -0.51 4.01 3.77 2yrcA14 GLU 57 H -0.02 0.13 0.09 -0.55 8.60 8.25 2yrcA14 GLU 57 HA -0.03 0.22 0.87 -0.75 4.29 4.60 2yrcA14 GLU 57 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.01 2yrcA14 GLU 57 HB3 -0.03 0.12 0.01 -0.04 1.99 2.05 2yrcA14 GLU 57 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2yrcA14 GLU 57 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2yrcA14 PRO 58 HA -0.09 0.02 0.45 -0.51 4.44 4.30 2yrcA14 PRO 58 HB2 -0.08 0.03 -0.08 -0.04 2.28 2.11 2yrcA14 PRO 58 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 2yrcA14 PRO 58 HG2 -0.05 0.03 0.12 -0.04 2.03 2.09 2yrcA14 PRO 58 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2yrcA14 PRO 58 HD2 -0.03 0.08 0.23 -0.04 3.68 3.91 2yrcA14 PRO 58 HD3 -0.03 0.19 0.21 -0.04 3.65 3.97 2yrcA14 VAL 59 H -0.19 0.11 0.18 -0.55 8.24 7.79 2yrcA14 VAL 59 HA -0.18 0.09 0.46 -0.75 4.13 3.74 2yrcA14 VAL 59 HB -0.55 -0.16 0.24 -0.04 2.12 1.61 2yrcA14 VAL 59 HG13 -0.77 0.05 -0.12 -0.04 0.97 0.09 2yrcA14 VAL 59 HG23 -0.29 0.01 0.10 -0.04 0.95 0.74 2yrcA14 LEU 60 H -0.10 0.27 0.31 -0.55 8.37 8.30 2yrcA14 LEU 60 HA -0.10 0.19 0.45 -0.75 4.35 4.14 2yrcA14 LEU 60 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 2yrcA14 LEU 60 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 2yrcA14 LEU 60 HG -0.05 0.15 0.09 -0.04 1.64 1.79 2yrcA14 LEU 60 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 2yrcA14 LEU 60 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.60 2yrcA14 CYS 61 H 0.04 0.44 0.15 -0.55 8.50 8.57 2yrcA14 CYS 61 HA 0.60 0.04 0.44 -0.75 4.58 4.91 2yrcA14 CYS 61 HB2 0.33 0.06 0.10 -0.04 2.97 3.42 2yrcA14 CYS 61 HB3 0.16 -0.24 0.17 -0.04 2.97 3.03 2yrcA14 SER 62 H 0.34 0.13 0.16 -0.55 8.46 8.55 2yrcA14 SER 62 HA 0.10 0.11 0.31 -0.75 4.49 4.25 2yrcA14 SER 62 HB2 0.09 0.06 0.13 -0.04 3.95 4.20 2yrcA14 SER 62 HB3 0.05 -0.11 0.11 -0.04 3.93 3.95 2yrcA14 ARG 63 H 0.08 -0.07 -0.28 -0.55 8.46 7.63 2yrcA14 ARG 63 HA 0.03 0.05 0.34 -0.75 4.34 4.01 2yrcA14 ARG 63 HB2 0.04 0.06 0.09 -0.04 1.90 2.05 2yrcA14 ARG 63 HB3 0.06 -0.14 0.02 -0.04 1.80 1.70 2yrcA14 ARG 63 HG2 0.03 -0.02 0.06 -0.04 1.67 1.71 2yrcA14 ARG 63 HG3 0.02 -0.26 0.18 -0.04 1.67 1.58 2yrcA14 ARG 63 HD2 0.02 0.07 0.07 -0.04 3.22 3.34 2yrcA14 ARG 63 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 2yrcA14 THR 64 H 0.02 0.05 0.22 -0.55 8.28 8.02 2yrcA14 THR 64 HA 0.02 0.30 0.73 -0.75 4.39 4.68 2yrcA14 THR 64 HB 0.01 0.05 0.05 -0.04 4.32 4.39 2yrcA14 THR 64 HG23 0.01 0.02 0.03 -0.04 1.22 1.25 2yrcA14 THR 65 H 0.01 -0.06 0.08 -0.55 8.28 7.76 2yrcA14 THR 65 HA -0.01 0.23 0.59 -0.75 4.39 4.45 2yrcA14 THR 65 HB -0.01 0.07 0.03 -0.04 4.32 4.37 2yrcA14 THR 65 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2yrcA14 CYS 66 H 0.02 -0.12 -0.20 -0.55 8.50 7.66 2yrcA14 CYS 66 HA -0.03 0.12 0.38 -0.75 4.58 4.29 2yrcA14 CYS 66 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 2yrcA14 CYS 66 HB3 0.08 -0.04 0.08 -0.04 2.97 3.05 2yrcA14 ARG 67 H 0.04 0.20 -0.19 -0.55 8.46 7.96 2yrcA14 ARG 67 HA 0.02 0.14 0.27 -0.75 4.34 4.01 2yrcA14 ARG 67 HB2 -0.03 0.24 -0.07 -0.04 1.90 2.00 2yrcA14 ARG 67 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 2yrcA14 ARG 67 HG2 -0.00 -0.09 -0.64 -0.04 1.67 0.90 2yrcA14 ARG 67 HG3 -0.02 -0.01 -0.15 -0.04 1.67 1.46 2yrcA14 ARG 67 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2yrcA14 ARG 67 HD3 0.00 0.11 0.04 -0.04 3.22 3.33 2yrcA14 ALA 68 H 0.09 -0.11 -0.23 -0.55 8.40 7.59 2yrcA14 ALA 68 HA 0.04 0.19 0.48 -0.75 4.34 4.30 2yrcA14 ALA 68 HB3 0.26 -0.02 0.02 -0.04 1.41 1.63 2yrcA14 VAL 69 H 0.03 0.15 0.15 -0.55 8.24 8.02 2yrcA14 VAL 69 HA -0.21 0.44 0.84 -0.75 4.13 4.44 2yrcA14 VAL 69 HB -0.12 -0.05 -0.05 -0.04 2.12 1.87 2yrcA14 VAL 69 HG13 -0.06 0.04 -0.28 -0.04 0.97 0.63 2yrcA14 VAL 69 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 2yrcA14 LEU 70 H -0.34 0.21 0.11 -0.55 8.37 7.80 2yrcA14 LEU 70 HA -0.31 -0.03 0.35 -0.75 4.35 3.60 2yrcA14 LEU 70 HB2 -0.44 0.01 0.17 -0.04 1.64 1.34 2yrcA14 LEU 70 HB3 -0.19 -0.02 0.10 -0.04 1.64 1.50 2yrcA14 LEU 70 HG -0.12 0.06 -0.15 -0.04 1.64 1.39 2yrcA14 LEU 70 HD13 -0.49 -0.00 -0.06 -0.04 0.93 0.34 2yrcA14 LEU 70 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 2yrcA14 ASN 71 H -0.05 0.11 0.28 -0.55 8.53 8.32 2yrcA14 ASN 71 HA -0.02 0.26 0.86 -0.75 4.76 5.10 2yrcA14 ASN 71 HB2 0.00 -0.05 0.12 -0.04 2.88 2.91 2yrcA14 ASN 71 HB3 0.00 0.13 0.00 -0.04 2.79 2.88 2yrcA14 ASN 71 HD21 0.05 0.08 0.02 -0.04 7.03 7.14 2yrcA14 ASN 71 HD22 0.08 -0.20 0.07 -0.04 7.74 7.66 2yrcA14 PRO 72 HA 0.03 0.13 0.41 -0.51 4.44 4.50 2yrcA14 PRO 72 HB2 0.01 0.06 0.10 -0.04 2.28 2.42 2yrcA14 PRO 72 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2yrcA14 PRO 72 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 2yrcA14 PRO 72 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2yrcA14 PRO 72 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2yrcA14 PRO 72 HD3 0.00 0.17 0.18 -0.04 3.65 3.97 2yrcA14 LEU 73 H -0.00 -0.13 -0.77 -0.55 8.37 6.92 2yrcA14 LEU 73 HA -0.01 0.20 0.76 -0.75 4.35 4.54 2yrcA14 LEU 73 HB2 -0.07 -0.09 0.04 -0.04 1.64 1.48 2yrcA14 LEU 73 HB3 -0.08 0.03 0.01 -0.04 1.64 1.55 2yrcA14 LEU 73 HG -0.01 -0.05 -0.12 -0.04 1.64 1.42 2yrcA14 LEU 73 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2yrcA14 LEU 73 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2yrcA14 CYS 74 H -0.01 -0.02 -0.01 -0.55 8.50 7.92 2yrcA14 CYS 74 HA -0.04 0.04 0.38 -0.75 4.58 4.20 2yrcA14 CYS 74 HB2 0.08 0.03 0.11 -0.04 2.97 3.15 2yrcA14 CYS 74 HB3 0.16 0.24 0.02 -0.04 2.97 3.35 2yrcA14 GLN 75 H 0.06 0.28 0.09 -0.55 8.47 8.35 2yrcA14 GLN 75 HA 0.09 0.23 0.88 -0.75 4.36 4.80 2yrcA14 GLN 75 HB2 0.08 -0.03 0.17 -0.04 2.15 2.33 2yrcA14 GLN 75 HB3 0.07 -0.01 0.04 -0.04 2.02 2.09 2yrcA14 GLN 75 HG2 0.05 0.09 -0.15 -0.04 2.40 2.34 2yrcA14 GLN 75 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.40 2yrcA14 GLN 75 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 2yrcA14 GLN 75 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 2yrcA14 VAL 76 H 0.16 0.33 0.05 -0.55 8.24 8.23 2yrcA14 VAL 76 HA 0.21 0.21 1.11 -0.75 4.13 4.90 2yrcA14 VAL 76 HB 0.25 -0.06 -0.06 -0.04 2.12 2.21 2yrcA14 VAL 76 HG13 0.32 0.02 -0.01 -0.04 0.97 1.26 2yrcA14 VAL 76 HG23 0.29 0.03 -0.32 -0.04 0.95 0.91 2yrcA14 ASP 77 H 0.17 0.83 0.23 -0.55 8.40 9.08 2yrcA14 ASP 77 HA 0.14 0.23 0.91 -0.75 4.63 5.15 2yrcA14 ASP 77 HB2 0.07 0.11 0.05 -0.04 2.71 2.89 2yrcA14 ASP 77 HB3 0.04 -0.07 0.24 -0.04 2.70 2.88 2yrcA14 TYR 78 H 0.42 0.36 -0.16 -0.55 8.29 8.36 2yrcA14 TYR 78 HA -0.17 0.04 0.28 -0.75 4.56 3.95 2yrcA14 TYR 78 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2yrcA14 TYR 78 HB3 -0.05 0.10 -0.02 -0.04 2.98 2.97 2yrcA14 TYR 78 HD2 0.07 0.05 0.01 -0.04 7.15 7.23 2yrcA14 TYR 78 HE2 0.13 -0.03 -0.00 -0.04 6.85 6.90 2yrcA14 ARG 79 H 0.10 0.02 -0.42 -0.55 8.46 7.61 2yrcA14 ARG 79 HA -0.01 0.10 0.40 -0.75 4.34 4.07 2yrcA14 ARG 79 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 2yrcA14 ARG 79 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 2yrcA14 ARG 79 HG2 0.01 0.04 0.03 -0.04 1.67 1.72 2yrcA14 ARG 79 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 2yrcA14 ARG 79 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2yrcA14 ARG 79 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2yrcA14 ALA 80 H -0.01 0.11 -0.03 -0.55 8.40 7.92 2yrcA14 ALA 80 HA -0.04 0.11 0.53 -0.75 4.34 4.18 2yrcA14 ALA 80 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.40 2yrcA14 LYS 81 H -0.17 0.31 -0.62 -0.55 8.42 7.38 2yrcA14 LYS 81 HA -0.85 -0.02 0.22 -0.75 4.32 2.91 2yrcA14 LYS 81 HB2 -0.17 0.17 0.13 -0.04 1.87 1.96 2yrcA14 LYS 81 HB3 -0.42 -0.11 0.17 -0.04 1.79 1.39 2yrcA14 LYS 81 HG2 -0.35 0.18 0.01 -0.04 1.46 1.26 2yrcA14 LYS 81 HG3 -0.17 0.09 -0.32 -0.04 1.46 1.02 2yrcA14 LYS 81 HD2 -0.26 -0.06 0.00 -0.04 1.69 1.33 2yrcA14 LYS 81 HD3 -0.20 -0.01 -0.00 -0.04 1.68 1.43 2yrcA14 LYS 81 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 2yrcA14 LYS 81 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2yrcA14 LEU 82 H 0.03 0.13 -0.24 -0.55 8.37 7.73 2yrcA14 LEU 82 HA 0.25 0.24 0.82 -0.75 4.35 4.91 2yrcA14 LEU 82 HB2 0.03 -0.07 -0.15 -0.04 1.64 1.41 2yrcA14 LEU 82 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 2yrcA14 LEU 82 HG 0.02 0.27 -0.25 -0.04 1.64 1.64 2yrcA14 LEU 82 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2yrcA14 LEU 82 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.59 2yrcA14 TRP 83 H 0.17 0.54 0.15 -0.55 7.97 8.28 2yrcA14 TRP 83 HA 0.06 0.07 0.95 -0.75 4.62 4.94 2yrcA14 TRP 83 HB2 -0.11 -0.00 -0.12 -0.04 3.23 2.96 2yrcA14 TRP 83 HB3 -0.27 -0.01 -0.12 -0.04 3.23 2.79 2yrcA14 TRP 83 HD1 -0.28 0.01 -0.31 -0.04 7.22 6.59 2yrcA14 TRP 83 HE1 -0.10 0.13 -0.22 -0.04 10.20 9.97 2yrcA14 TRP 83 HE3 -0.06 0.06 -0.58 -0.04 7.59 6.97 2yrcA14 TRP 83 HZ2 -0.04 -0.03 -0.03 -0.04 7.44 7.30 2yrcA14 TRP 83 HZ3 -0.03 -0.16 -0.19 -0.04 7.13 6.71 2yrcA14 TRP 83 HH2 -0.02 -0.15 -0.05 -0.04 7.19 6.93 2yrcA14 ALA 84 H 0.13 0.44 0.01 -0.55 8.40 8.44 2yrcA14 ALA 84 HA -0.33 0.15 0.75 -0.75 4.34 4.15 2yrcA14 ALA 84 HB3 0.01 0.11 0.00 -0.04 1.41 1.49 2yrcA14 CYS 85 H -0.29 0.28 0.09 -0.55 8.50 8.03 2yrcA14 CYS 85 HA 0.24 0.11 0.43 -0.75 4.58 4.60 2yrcA14 CYS 85 HB2 -0.06 0.22 0.17 -0.04 2.97 3.26 2yrcA14 CYS 85 HB3 -0.04 -0.32 0.09 -0.04 2.97 2.66 2yrcA14 ASN 86 H -0.16 0.13 0.18 -0.55 8.53 8.13 2yrcA14 ASN 86 HA -0.69 0.26 0.64 -0.75 4.76 4.21 2yrcA14 ASN 86 HB2 -0.42 0.11 0.04 -0.04 2.88 2.58 2yrcA14 ASN 86 HB3 -0.28 -0.02 -0.04 -0.04 2.79 2.41 2yrcA14 ASN 86 HD21 -0.73 0.06 -0.00 -0.04 7.03 6.31 2yrcA14 ASN 86 HD22 -0.26 -0.10 0.11 -0.04 7.74 7.45 2yrcA14 PHE 87 H -0.18 -0.17 -0.11 -0.55 8.34 7.32 2yrcA14 PHE 87 HA -0.11 0.32 0.83 -0.75 4.62 4.90 2yrcA14 PHE 87 HB2 -0.03 -0.23 0.17 -0.04 3.15 3.03 2yrcA14 PHE 87 HB3 -0.02 0.12 0.01 -0.04 3.06 3.13 2yrcA14 PHE 87 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 2yrcA14 PHE 87 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2yrcA14 PHE 87 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2yrcA14 CYS 88 H 0.17 0.00 0.08 -0.55 8.50 8.20 2yrcA14 CYS 88 HA 0.11 0.19 0.41 -0.75 4.58 4.53 2yrcA14 CYS 88 HB2 0.06 0.09 0.05 -0.04 2.97 3.12 2yrcA14 CYS 88 HB3 0.08 -0.03 0.10 -0.04 2.97 3.08 2yrcA14 TYR 89 H -0.09 -0.20 -0.51 -0.55 8.29 6.94 2yrcA14 TYR 89 HA -0.04 0.32 0.19 -0.75 4.56 4.28 2yrcA14 TYR 89 HB2 -0.00 0.19 -0.43 -0.04 3.06 2.77 2yrcA14 TYR 89 HB3 -0.03 -0.04 0.20 -0.04 2.98 3.07 2yrcA14 TYR 89 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.98 2yrcA14 TYR 89 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 2yrcA14 GLN 90 H -0.08 -0.09 -0.04 -0.55 8.47 7.71 2yrcA14 GLN 90 HA -0.06 0.26 0.93 -0.75 4.36 4.74 2yrcA14 GLN 90 HB2 -0.03 0.10 -0.10 -0.04 2.15 2.07 2yrcA14 GLN 90 HB3 -0.10 -0.18 0.04 -0.04 2.02 1.74 2yrcA14 GLN 90 HG2 -0.07 -0.09 -0.08 -0.04 2.40 2.12 2yrcA14 GLN 90 HG3 -0.20 0.05 -0.50 -0.04 2.39 1.69 2yrcA14 GLN 90 HE21 -0.13 0.52 -0.05 -0.04 6.97 7.27 2yrcA14 GLN 90 HE22 -0.07 -0.04 0.05 -0.04 7.69 7.59 2yrcA14 ARG 91 H -0.12 0.20 0.11 -0.55 8.46 8.10 2yrcA14 ARG 91 HA -0.33 0.06 0.48 -0.75 4.34 3.80 2yrcA14 ARG 91 HB2 -0.10 -0.01 0.15 -0.04 1.90 1.90 2yrcA14 ARG 91 HB3 -0.12 0.06 -0.08 -0.04 1.80 1.62 2yrcA14 ARG 91 HG2 -0.09 0.02 -0.09 -0.04 1.67 1.47 2yrcA14 ARG 91 HG3 -0.08 -0.04 -0.07 -0.04 1.67 1.44 2yrcA14 ARG 91 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 2yrcA14 ARG 91 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.13 2yrcA14 ASN 92 H -0.75 0.44 0.30 -0.55 8.53 7.97 2yrcA14 ASN 92 HA -0.20 0.17 0.91 -0.75 4.76 4.89 2yrcA14 ASN 92 HB2 -1.29 0.03 0.05 -0.04 2.88 1.63 2yrcA14 ASN 92 HB3 -0.01 0.04 0.11 -0.04 2.79 2.90 2yrcA14 ASN 92 HD21 -2.14 0.07 0.06 -0.04 7.03 4.98 2yrcA14 ASN 92 HD22 -0.47 -0.18 -0.04 -0.04 7.74 7.00 2yrcA14 GLN 93 H 0.03 0.12 0.17 -0.55 8.47 8.25 2yrcA14 GLN 93 HA 0.19 0.21 0.90 -0.75 4.36 4.91 2yrcA14 GLN 93 HB2 0.07 -0.07 0.13 -0.04 2.15 2.25 2yrcA14 GLN 93 HB3 0.11 0.14 0.06 -0.04 2.02 2.30 2yrcA14 GLN 93 HG2 0.02 -0.10 -0.08 -0.04 2.40 2.20 2yrcA14 GLN 93 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 2yrcA14 GLN 93 HE21 0.00 0.27 0.27 -0.04 6.97 7.47 2yrcA14 GLN 93 HE22 0.11 -0.15 0.22 -0.04 7.69 7.83 2yrcA14 PHE 94 H 0.52 0.28 0.14 -0.55 8.34 8.72 2yrcA14 PHE 94 HA 0.12 -0.00 0.35 -0.75 4.62 4.34 2yrcA14 PHE 94 HB2 -0.08 0.04 0.07 -0.04 3.15 3.14 2yrcA14 PHE 94 HB3 -0.12 0.10 0.00 -0.04 3.06 3.00 2yrcA14 PHE 94 HD2 -0.06 0.05 -0.12 -0.04 7.28 7.11 2yrcA14 PHE 94 HE2 -0.26 -0.07 -0.31 -0.04 7.38 6.69 2yrcA14 PHE 94 HZ -0.61 -0.07 -0.20 -0.04 7.32 6.40 2yrcA14 PRO 95 HA 0.11 0.17 0.47 -0.51 4.44 4.67 2yrcA14 PRO 95 HB2 0.10 -0.23 0.09 -0.04 2.28 2.19 2yrcA14 PRO 95 HB3 0.04 0.10 0.15 -0.04 2.02 2.27 2yrcA14 PRO 95 HG2 0.16 -0.05 0.14 -0.04 2.03 2.23 2yrcA14 PRO 95 HG3 -0.04 0.05 0.12 -0.04 2.03 2.12 2yrcA14 PRO 95 HD2 -0.02 0.09 0.21 -0.04 3.68 3.91 2yrcA14 PRO 95 HD3 -0.13 0.15 0.19 -0.04 3.65 3.82 2yrcA14 PRO 96 HA 0.17 0.15 0.36 -0.51 4.44 4.61 2yrcA14 PRO 96 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 2yrcA14 PRO 96 HB3 0.08 0.05 0.12 -0.04 2.02 2.22 2yrcA14 PRO 96 HG2 0.06 0.00 0.01 -0.04 2.03 2.07 2yrcA14 PRO 96 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2yrcA14 PRO 96 HD2 0.08 0.03 0.23 -0.04 3.68 3.98 2yrcA14 PRO 96 HD3 0.09 0.21 0.20 -0.04 3.65 4.11 2yrcA14 SER 97 H 0.16 -0.09 -0.63 -0.55 8.46 7.34 2yrcA14 SER 97 HA -0.05 0.26 0.87 -0.75 4.49 4.81 2yrcA14 SER 97 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 2yrcA14 SER 97 HB3 0.01 -0.11 0.13 -0.04 3.93 3.91 2yrcA14 TYR 98 H 0.13 0.00 0.04 -0.55 8.29 7.92 2yrcA14 TYR 98 HA -0.00 -0.02 0.32 -0.75 4.56 4.10 2yrcA14 TYR 98 HB2 0.09 -0.05 0.12 -0.04 3.06 3.19 2yrcA14 TYR 98 HB3 0.09 0.03 -0.01 -0.04 2.98 3.05 2yrcA14 TYR 98 HD2 0.08 -0.03 -0.36 -0.04 7.15 6.80 2yrcA14 TYR 98 HE2 0.04 -0.03 -0.14 -0.04 6.85 6.68 2yrcA14 ALA 99 H -0.11 -0.08 -0.57 -0.55 8.40 7.09 2yrcA14 ALA 99 HA -0.20 0.18 0.76 -0.75 4.34 4.33 2yrcA14 ALA 99 HB3 -0.15 0.07 0.06 -0.04 1.41 1.35 2yrcA14 GLY 100 H -0.05 0.21 0.01 -0.55 8.43 8.05 2yrcA14 GLY 100 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 2yrcA14 GLY 100 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 2yrcA14 ILE 101 H 0.00 0.37 -0.76 -0.55 8.25 7.32 2yrcA14 ILE 101 HA 0.01 -0.06 0.25 -0.75 4.18 3.62 2yrcA14 ILE 101 HB 0.08 0.13 -0.07 -0.04 1.89 1.98 2yrcA14 ILE 101 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.37 2yrcA14 ILE 101 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.07 2yrcA14 ILE 101 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 2yrcA14 ILE 101 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 2yrcA14 SER 102 H 0.01 0.03 0.19 -0.55 8.46 8.15 2yrcA14 SER 102 HA 0.03 0.17 0.43 -0.75 4.49 4.36 2yrcA14 SER 102 HB2 0.01 -0.12 0.15 -0.04 3.95 3.95 2yrcA14 SER 102 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 2yrcA14 GLU 103 H 0.03 -0.02 -0.12 -0.55 8.60 7.95 2yrcA14 GLU 103 HA 0.04 0.03 0.27 -0.75 4.29 3.88 2yrcA14 GLU 103 HB2 0.05 -0.08 -0.01 -0.04 2.09 2.01 2yrcA14 GLU 103 HB3 0.10 0.01 -0.12 -0.04 1.99 1.95 2yrcA14 GLU 103 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2yrcA14 GLU 103 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 2yrcA14 LEU 104 H 0.12 0.02 -0.61 -0.55 8.37 7.35 2yrcA14 LEU 104 HA 0.41 0.01 0.62 -0.75 4.35 4.64 2yrcA14 LEU 104 HB2 0.19 0.03 0.02 -0.04 1.64 1.83 2yrcA14 LEU 104 HB3 0.29 0.06 -0.10 -0.04 1.64 1.86 2yrcA14 LEU 104 HG 0.36 0.00 -0.03 -0.04 1.64 1.93 2yrcA14 LEU 104 HD13 0.10 -0.07 -0.18 -0.04 0.93 0.75 2yrcA14 LEU 104 HD23 0.23 0.01 -0.01 -0.04 0.89 1.08 2yrcA14 ASN 105 H 0.22 0.15 0.18 -0.55 8.53 8.53 2yrcA14 ASN 105 HA 0.10 0.15 0.76 -0.75 4.76 5.01 2yrcA14 ASN 105 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 2yrcA14 ASN 105 HB3 0.04 0.14 -0.22 -0.04 2.79 2.71 2yrcA14 ASN 105 HD21 0.02 0.26 -0.44 -0.04 7.03 6.83 2yrcA14 ASN 105 HD22 -0.02 -0.10 -0.22 -0.04 7.74 7.36 2yrcA14 GLN 106 H 0.07 0.12 0.11 -0.55 8.47 8.23 2yrcA14 GLN 106 HA 0.08 0.16 0.64 -0.75 4.36 4.49 2yrcA14 GLN 106 HB2 0.05 -0.04 0.03 -0.04 2.15 2.15 2yrcA14 GLN 106 HB3 0.06 0.07 0.00 -0.04 2.02 2.11 2yrcA14 GLN 106 HG2 0.13 -0.05 -0.05 -0.04 2.40 2.39 2yrcA14 GLN 106 HG3 0.09 -0.01 -0.01 -0.04 2.39 2.42 2yrcA14 GLN 106 HE21 0.17 0.01 -0.03 -0.04 6.97 7.08 2yrcA14 GLN 106 HE22 0.12 -0.03 -0.02 -0.04 7.69 7.72 2yrcA14 PRO 107 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2yrcA14 PRO 107 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2yrcA14 PRO 107 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2yrcA14 PRO 107 HG2 0.01 0.01 0.15 -0.04 2.03 2.17 2yrcA14 PRO 107 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2yrcA14 PRO 107 HD2 0.04 0.08 0.21 -0.04 3.68 3.96 2yrcA14 PRO 107 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 2yrcA14 ALA 108 H 0.01 0.18 0.12 -0.55 8.40 8.17 2yrcA14 ALA 108 HA 0.01 0.22 0.58 -0.75 4.34 4.40 2yrcA14 ALA 108 HB3 0.01 0.02 0.05 -0.04 1.41 1.45